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 3gc1_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 0.000 175.013 174.600 0.689 0.000 1.055 1 S CA 0.000 58.536 58.200 0.560 0.000 1.107 1 S CB 0.000 63.329 63.200 0.216 0.000 0.593 2 W N 2.165 123.480 121.300 0.026 0.000 1.689 2 W HA -0.294 4.252 4.660 -0.190 0.000 0.268 2 W C 0.364 176.904 176.519 0.035 0.000 1.002 2 W CA 1.038 58.400 57.345 0.028 0.000 0.969 2 W CB -1.381 28.093 29.460 0.024 0.000 0.877 2 W HN 0.283 nan 8.180 nan 0.000 0.561 3 E N 0.900 121.426 120.200 0.543 0.000 1.171 3 E HA -0.104 4.132 4.350 -0.189 0.000 0.344 3 E C 0.764 177.483 176.600 0.198 0.000 0.544 3 E CA 1.187 57.754 56.400 0.277 0.000 1.283 3 E CB -0.552 29.239 29.700 0.152 0.000 0.485 3 E HN 0.358 nan 8.360 nan 0.000 0.366 4 V N 1.722 121.742 119.914 0.176 0.000 2.446 4 V HA 0.128 4.134 4.120 -0.189 0.000 0.244 4 V C 1.283 177.436 176.094 0.098 0.000 1.039 4 V CA 1.282 63.654 62.300 0.120 0.000 1.045 4 V CB 0.025 31.905 31.823 0.097 0.000 0.681 4 V HN 0.591 nan 8.190 nan 0.000 0.459 5 G N -0.857 108.001 108.800 0.097 0.000 2.965 5 G HA2 0.375 4.222 3.960 -0.189 0.000 0.301 5 G HA3 0.375 4.222 3.960 -0.189 0.000 0.301 5 G C -1.292 173.655 174.900 0.078 0.000 1.878 5 G CA -0.154 44.995 45.100 0.081 0.000 0.828 5 G HN 0.190 nan 8.290 nan 0.000 0.435 6 c N 2.329 120.977 118.600 0.080 0.000 2.225 6 c HA 0.783 5.239 4.570 -0.189 0.000 0.323 6 c C 1.086 175.210 174.090 0.056 0.000 1.164 6 c CA 0.307 56.681 56.329 0.074 0.000 1.565 6 c CB -0.432 42.131 42.510 0.088 0.000 2.124 6 c HN 0.903 nan 8.230 nan 0.000 0.461 7 G N 3.780 112.607 108.800 0.044 0.000 4.855 7 G HA2 0.488 4.335 3.960 -0.189 0.000 0.275 7 G HA3 0.488 4.335 3.960 -0.189 0.000 0.275 7 G C 0.497 175.409 174.900 0.020 0.000 1.282 7 G CA 0.630 45.751 45.100 0.035 0.000 0.930 7 G HN 0.891 nan 8.290 nan 0.000 0.575 8 A N 1.796 124.619 122.820 0.006 0.000 1.838 8 A HA 0.314 4.520 4.320 -0.189 0.000 0.215 8 A C -0.868 176.701 177.584 -0.026 0.000 1.273 8 A CA 0.544 52.573 52.037 -0.013 0.000 0.602 8 A CB -0.890 18.090 19.000 -0.034 0.000 0.934 8 A HN 0.265 nan 8.150 nan 0.000 0.461 9 P HA 0.164 nan 4.420 nan 0.000 0.213 9 P C -1.021 176.261 177.300 -0.029 0.000 1.492 9 P CA 0.805 63.872 63.100 -0.054 0.000 1.034 9 P CB -0.656 30.990 31.700 -0.089 0.000 1.816 10 V N -1.614 118.291 119.914 -0.015 0.000 3.023 10 V HA 0.571 4.578 4.120 -0.189 0.000 0.294 10 V C -3.074 173.022 176.094 0.003 0.000 1.324 10 V CA -2.508 59.792 62.300 0.000 0.000 0.979 10 V CB 1.939 33.772 31.823 0.017 0.000 1.093 10 V HN -0.201 nan 8.190 nan 0.000 0.434 11 P HA 0.362 nan 4.420 nan 0.000 0.276 11 P C 0.641 177.951 177.300 0.016 0.000 1.235 11 P CA -0.275 62.830 63.100 0.009 0.000 0.772 11 P CB 0.781 32.487 31.700 0.010 0.000 0.871 12 L N 2.884 124.117 121.223 0.017 0.000 2.700 12 L HA -0.015 4.211 4.340 -0.189 0.000 0.240 12 L C 0.678 177.562 176.870 0.024 0.000 1.162 12 L CA 0.709 55.562 54.840 0.022 0.000 0.874 12 L CB -1.112 40.959 42.059 0.021 0.000 1.001 12 L HN 0.183 nan 8.230 nan 0.000 0.447 13 V N -0.778 119.149 119.914 0.023 0.000 2.450 13 V HA 0.146 4.152 4.120 -0.189 0.000 0.281 13 V C 0.875 176.986 176.094 0.027 0.000 1.019 13 V CA -1.140 61.174 62.300 0.023 0.000 1.062 13 V CB 0.347 32.181 31.823 0.019 0.000 0.979 13 V HN 0.098 nan 8.190 nan 0.000 0.477 14 K N 4.178 124.594 120.400 0.027 0.000 2.188 14 K HA 0.263 4.469 4.320 -0.189 0.000 0.246 14 K C 0.198 176.815 176.600 0.029 0.000 1.026 14 K CA 0.004 56.309 56.287 0.030 0.000 0.871 14 K CB 0.139 32.657 32.500 0.029 0.000 1.042 14 K HN 0.988 nan 8.250 nan 0.000 0.509 15 c N 1.211 119.830 118.600 0.032 0.000 2.633 15 c HA 0.270 4.727 4.570 -0.189 0.000 0.345 15 c C -0.521 173.584 174.090 0.024 0.000 1.384 15 c CA -0.622 55.725 56.329 0.031 0.000 2.418 15 c CB -0.171 42.364 42.510 0.041 0.000 2.425 15 c HN 0.810 nan 8.230 nan 0.000 0.705 16 D N 0.434 120.848 120.400 0.024 0.000 2.471 16 D HA 0.163 4.690 4.640 -0.189 0.000 0.245 16 D C -0.011 176.304 176.300 0.024 0.000 1.116 16 D CA -0.391 53.620 54.000 0.018 0.000 0.853 16 D CB 0.572 41.377 40.800 0.009 0.000 1.123 16 D HN 0.483 nan 8.370 nan 0.000 0.540 17 E N 1.176 121.389 120.200 0.021 0.000 2.526 17 E HA -0.049 4.187 4.350 -0.189 0.000 0.198 17 E C 0.326 176.938 176.600 0.020 0.000 1.091 17 E CA 0.289 56.703 56.400 0.025 0.000 0.880 17 E CB 0.340 30.051 29.700 0.019 0.000 0.873 17 E HN 0.620 nan 8.360 nan 0.000 0.527 18 N N -0.386 118.322 118.700 0.013 0.000 3.419 18 N HA -0.083 4.543 4.740 -0.189 0.000 0.224 18 N C -0.288 175.229 175.510 0.012 0.000 1.114 18 N CA 0.431 53.482 53.050 0.002 0.000 1.144 18 N CB 0.459 38.926 38.487 -0.033 0.000 1.459 18 N HN -0.093 nan 8.380 nan 0.000 0.632 19 S N 1.539 117.219 115.700 -0.034 0.000 3.231 19 S HA -0.076 4.280 4.470 -0.189 0.000 0.334 19 S C -2.007 172.505 174.600 -0.146 0.000 0.910 19 S CA -0.200 57.965 58.200 -0.058 0.000 1.342 19 S CB -0.637 62.542 63.200 -0.036 0.000 0.950 19 S HN 0.293 nan 8.310 nan 0.000 0.526 20 P HA -0.080 nan 4.420 nan 0.000 0.224 20 P C -0.184 176.652 177.300 -0.773 0.000 1.138 20 P CA 1.523 64.317 63.100 -0.510 0.000 0.780 20 P CB -0.114 31.193 31.700 -0.654 0.000 0.755 21 Y N -2.577 117.549 120.300 -0.289 0.000 2.598 21 Y HA 0.531 4.963 4.550 -0.196 0.000 0.340 21 Y C 1.237 176.684 175.900 -0.754 0.000 1.038 21 Y CA -1.665 56.157 58.100 -0.463 0.000 1.100 21 Y CB 0.777 39.045 38.460 -0.321 0.000 1.281 21 Y HN -0.460 nan 8.280 nan 0.000 0.488 22 R N 0.130 120.205 120.500 -0.708 0.000 2.863 22 R HA 0.238 4.464 4.340 -0.189 0.000 0.273 22 R C 0.071 176.171 176.300 -0.333 0.000 1.057 22 R CA -0.101 55.590 56.100 -0.681 0.000 1.191 22 R CB -0.009 30.001 30.300 -0.483 0.000 1.104 22 R HN 0.773 nan 8.270 nan 0.000 0.519 23 T N -1.444 112.964 114.554 -0.244 0.000 2.904 23 T HA 0.166 4.403 4.350 -0.189 0.000 0.290 23 T C 1.458 176.111 174.700 -0.077 0.000 1.018 23 T CA -0.820 61.211 62.100 -0.114 0.000 1.075 23 T CB 0.603 69.436 68.868 -0.060 0.000 0.986 23 T HN 0.243 nan 8.240 nan 0.000 0.523 24 I N 2.575 123.131 120.570 -0.023 0.000 2.194 24 I HA -0.148 3.908 4.170 -0.189 0.000 0.246 24 I C 2.757 178.909 176.117 0.057 0.000 1.093 24 I CA 2.245 63.560 61.300 0.025 0.000 1.355 24 I CB -1.477 36.556 38.000 0.056 0.000 1.046 24 I HN 1.010 nan 8.210 nan 0.000 0.413 25 T N -2.368 112.218 114.554 0.054 0.000 3.129 25 T HA 0.260 4.496 4.350 -0.189 0.000 0.251 25 T C 1.572 176.340 174.700 0.113 0.000 1.117 25 T CA 0.673 62.824 62.100 0.086 0.000 1.034 25 T CB 0.014 68.927 68.868 0.075 0.000 0.968 25 T HN 0.524 nan 8.240 nan 0.000 0.526 26 G N 1.174 110.020 108.800 0.076 0.000 2.245 26 G HA2 -0.255 3.592 3.960 -0.189 0.000 0.264 26 G HA3 -0.255 3.592 3.960 -0.189 0.000 0.264 26 G C -0.067 174.893 174.900 0.100 0.000 0.985 26 G CA 0.199 45.361 45.100 0.103 0.000 0.625 26 G HN 0.621 nan 8.290 nan 0.000 0.536 27 D N -0.491 119.965 120.400 0.093 0.000 2.362 27 D HA 0.302 4.828 4.640 -0.189 0.000 0.238 27 D C 1.494 177.827 176.300 0.054 0.000 1.212 27 D CA 1.145 55.202 54.000 0.096 0.000 0.902 27 D CB 0.709 41.553 40.800 0.075 0.000 1.180 27 D HN 0.782 nan 8.370 nan 0.000 0.445 28 c N 0.614 119.262 118.600 0.080 0.000 4.400 28 c HA -0.161 4.295 4.570 -0.189 0.000 0.275 28 c C 1.941 176.087 174.090 0.092 0.000 1.391 28 c CA 0.116 56.491 56.329 0.076 0.000 1.816 28 c CB -2.672 39.867 42.510 0.048 0.000 1.404 28 c HN 0.765 nan 8.230 nan 0.000 0.754 29 N N 1.811 120.552 118.700 0.068 0.000 2.135 29 N HA -0.087 4.539 4.740 -0.189 0.000 0.186 29 N C 0.393 175.992 175.510 0.148 0.000 1.027 29 N CA 1.258 54.330 53.050 0.037 0.000 0.849 29 N CB -0.059 38.271 38.487 -0.262 0.000 1.002 29 N HN 0.816 nan 8.380 nan 0.000 0.425 30 N N 0.743 119.576 118.700 0.222 0.000 2.426 30 N HA 0.113 4.739 4.740 -0.189 0.000 0.275 30 N C 0.646 176.262 175.510 0.177 0.000 1.019 30 N CA -0.228 52.975 53.050 0.255 0.000 0.941 30 N CB 1.113 39.769 38.487 0.281 0.000 1.123 30 N HN 0.183 nan 8.380 nan 0.000 0.486 31 R N 2.775 123.373 120.500 0.162 0.000 2.055 31 R HA 0.018 4.244 4.340 -0.189 0.000 0.226 31 R C 1.925 178.277 176.300 0.087 0.000 1.135 31 R CA 0.832 56.998 56.100 0.110 0.000 0.959 31 R CB -0.003 30.355 30.300 0.097 0.000 0.854 31 R HN 0.542 nan 8.270 nan 0.000 0.431 32 R N 0.717 121.266 120.500 0.081 0.000 2.127 32 R HA -0.078 4.148 4.340 -0.189 0.000 0.228 32 R C 1.083 177.425 176.300 0.070 0.000 1.125 32 R CA 1.648 57.785 56.100 0.061 0.000 0.904 32 R CB -0.350 29.977 30.300 0.046 0.000 0.831 32 R HN 0.067 nan 8.270 nan 0.000 0.431 33 S N 0.425 116.176 115.700 0.085 0.000 2.461 33 S HA 0.249 4.605 4.470 -0.189 0.000 0.322 33 S C -2.092 172.574 174.600 0.110 0.000 1.063 33 S CA -1.801 56.451 58.200 0.087 0.000 1.120 33 S CB 1.609 64.860 63.200 0.084 0.000 0.968 33 S HN -0.082 nan 8.310 nan 0.000 0.467 34 P HA -0.091 nan 4.420 nan 0.000 0.216 34 P C 1.382 178.759 177.300 0.128 0.000 1.150 34 P CA 1.540 64.705 63.100 0.108 0.000 0.843 34 P CB 0.069 31.818 31.700 0.083 0.000 0.787 35 A N -0.990 121.901 122.820 0.118 0.000 1.929 35 A HA -0.073 4.133 4.320 -0.189 0.000 0.216 35 A C 1.013 178.690 177.584 0.155 0.000 1.176 35 A CA 0.438 52.548 52.037 0.122 0.000 0.628 35 A CB -1.397 17.660 19.000 0.095 0.000 0.816 35 A HN 0.074 nan 8.150 nan 0.000 0.444 36 L N 0.859 122.178 121.223 0.160 0.000 2.937 36 L HA 0.152 4.379 4.340 -0.189 0.000 0.294 36 L C 1.382 178.373 176.870 0.202 0.000 1.059 36 L CA 1.588 56.526 54.840 0.162 0.000 1.117 36 L CB -1.073 41.087 42.059 0.168 0.000 1.526 36 L HN 0.643 nan 8.230 nan 0.000 0.437 37 G N 1.763 110.638 108.800 0.125 0.000 2.192 37 G HA2 -0.091 3.755 3.960 -0.189 0.000 0.193 37 G HA3 -0.091 3.755 3.960 -0.189 0.000 0.193 37 G C 0.401 175.428 174.900 0.211 0.000 0.999 37 G CA -0.173 44.945 45.100 0.031 0.000 0.659 37 G HN 0.952 nan 8.290 nan 0.000 0.503 38 A N 0.469 123.420 122.820 0.218 0.000 2.425 38 A HA 0.860 5.066 4.320 -0.189 0.000 0.249 38 A C 1.088 178.753 177.584 0.135 0.000 1.084 38 A CA 0.996 53.150 52.037 0.195 0.000 0.781 38 A CB 0.458 19.548 19.000 0.150 0.000 1.019 38 A HN 2.065 nan 8.150 nan 0.000 0.490 39 A N 2.139 125.041 122.820 0.136 0.000 2.429 39 A HA 0.411 4.617 4.320 -0.189 0.000 0.242 39 A C 0.932 178.559 177.584 0.073 0.000 1.088 39 A CA 0.240 52.342 52.037 0.108 0.000 0.784 39 A CB -0.232 18.842 19.000 0.123 0.000 1.038 39 A HN 1.275 nan 8.150 nan 0.000 0.501 40 N N -0.680 118.049 118.700 0.048 0.000 2.714 40 N HA -0.136 4.490 4.740 -0.189 0.000 0.250 40 N C -0.044 175.471 175.510 0.009 0.000 1.117 40 N CA 1.369 54.426 53.050 0.012 0.000 0.719 40 N CB -0.684 37.808 38.487 0.008 0.000 1.081 40 N HN 0.698 nan 8.380 nan 0.000 0.557 41 R N -0.129 120.386 120.500 0.026 0.000 2.943 41 R HA 0.730 4.957 4.340 -0.189 0.000 0.246 41 R C -0.071 176.243 176.300 0.024 0.000 1.201 41 R CA -0.438 55.680 56.100 0.029 0.000 1.056 41 R CB 1.084 31.416 30.300 0.052 0.000 1.243 41 R HN 0.097 nan 8.270 nan 0.000 0.498 42 A N 1.460 124.299 122.820 0.032 0.000 2.328 42 A HA 0.363 4.569 4.320 -0.189 0.000 0.284 42 A C 0.171 177.779 177.584 0.040 0.000 1.160 42 A CA -0.457 51.601 52.037 0.034 0.000 0.818 42 A CB 0.112 19.140 19.000 0.048 0.000 1.087 42 A HN 0.562 nan 8.150 nan 0.000 0.504 43 L N 1.799 123.043 121.223 0.035 0.000 2.514 43 L HA 0.191 4.417 4.340 -0.189 0.000 0.280 43 L C 1.201 178.088 176.870 0.029 0.000 1.223 43 L CA -0.002 54.855 54.840 0.028 0.000 0.864 43 L CB 0.305 42.394 42.059 0.050 0.000 1.118 43 L HN 0.836 nan 8.230 nan 0.000 0.494 44 A N 4.979 127.801 122.820 0.002 0.000 2.386 44 A HA 0.416 4.622 4.320 -0.189 0.000 0.248 44 A C -0.014 177.573 177.584 0.005 0.000 1.082 44 A CA -0.355 51.708 52.037 0.044 0.000 0.789 44 A CB 0.293 19.360 19.000 0.111 0.000 1.025 44 A HN 0.652 nan 8.150 nan 0.000 0.490 45 R N 1.080 121.652 120.500 0.120 0.000 2.310 45 R HA 0.147 4.373 4.340 -0.189 0.000 0.324 45 R C -0.478 176.025 176.300 0.338 0.000 0.955 45 R CA -0.359 55.834 56.100 0.155 0.000 0.830 45 R CB 0.863 31.253 30.300 0.149 0.000 1.154 45 R HN 0.946 nan 8.270 nan 0.000 0.458 46 W N 2.334 123.723 121.300 0.149 0.000 2.863 46 W HA 0.228 4.774 4.660 -0.191 0.000 0.258 46 W C 0.329 176.874 176.519 0.043 0.000 1.298 46 W CA 0.169 57.592 57.345 0.131 0.000 1.451 46 W CB 0.087 29.596 29.460 0.082 0.000 1.107 46 W HN 0.261 nan 8.180 nan 0.000 0.641 47 L N -0.305 121.041 121.223 0.205 0.000 2.466 47 L HA 0.326 4.553 4.340 -0.189 0.000 0.258 47 L C -2.302 174.591 176.870 0.037 0.000 0.973 47 L CA -2.103 52.744 54.840 0.012 0.000 0.826 47 L CB 2.157 44.017 42.059 -0.332 0.000 1.372 47 L HN -0.526 nan 8.230 nan 0.000 0.409 48 P HA 0.022 nan 4.420 nan 0.000 0.261 48 P C -0.479 176.820 177.300 -0.001 0.000 1.183 48 P CA 0.018 63.134 63.100 0.027 0.000 0.761 48 P CB 0.525 32.236 31.700 0.018 0.000 0.785 49 A N 3.802 126.627 122.820 0.008 0.000 2.565 49 A HA -0.010 4.197 4.320 -0.189 0.000 0.237 49 A C 0.334 177.816 177.584 -0.170 0.000 1.053 49 A CA 0.314 52.291 52.037 -0.100 0.000 0.755 49 A CB -0.219 18.741 19.000 -0.067 0.000 0.980 49 A HN 0.557 nan 8.150 nan 0.000 0.506 50 E N 0.968 121.007 120.200 -0.267 0.000 2.073 50 E HA 0.468 4.705 4.350 -0.189 0.000 0.269 50 E C -1.516 174.869 176.600 -0.359 0.000 0.917 50 E CA 0.085 56.406 56.400 -0.131 0.000 0.757 50 E CB 0.839 30.591 29.700 0.086 0.000 1.111 50 E HN 0.668 nan 8.360 nan 0.000 0.410 51 Y N 0.569 120.724 120.300 -0.243 0.000 2.598 51 Y HA 0.183 4.619 4.550 -0.190 0.000 0.340 51 Y C 1.512 176.872 175.900 -0.901 0.000 1.038 51 Y CA -0.842 56.932 58.100 -0.543 0.000 1.100 51 Y CB 1.310 39.554 38.460 -0.359 0.000 1.281 51 Y HN 0.453 nan 8.280 nan 0.000 0.488 52 E N 0.653 120.342 120.200 -0.851 0.000 2.021 52 E HA -0.244 3.993 4.350 -0.189 0.000 0.200 52 E C 0.667 177.107 176.600 -0.267 0.000 1.015 52 E CA 1.924 57.929 56.400 -0.659 0.000 0.824 52 E CB -0.088 29.428 29.700 -0.307 0.000 0.762 52 E HN 0.797 nan 8.360 nan 0.000 0.454 53 D N -1.222 119.040 120.400 -0.230 0.000 2.352 53 D HA 0.054 4.581 4.640 -0.189 0.000 0.236 53 D C 1.056 177.270 176.300 -0.143 0.000 1.148 53 D CA 0.697 54.595 54.000 -0.170 0.000 0.844 53 D CB -0.014 40.657 40.800 -0.215 0.000 0.933 53 D HN 0.360 nan 8.370 nan 0.000 0.507 54 G N -0.037 108.703 108.800 -0.101 0.000 2.216 54 G HA2 -0.366 3.481 3.960 -0.189 0.000 0.269 54 G HA3 -0.366 3.481 3.960 -0.189 0.000 0.269 54 G C 0.741 175.611 174.900 -0.050 0.000 0.981 54 G CA 1.164 46.241 45.100 -0.040 0.000 0.658 54 G HN 0.485 nan 8.290 nan 0.000 0.539 55 L N -2.473 118.647 121.223 -0.172 0.000 2.862 55 L HA 0.628 4.854 4.340 -0.189 0.000 0.169 55 L C 2.525 178.980 176.870 -0.691 0.000 1.164 55 L CA 0.993 55.655 54.840 -0.297 0.000 0.858 55 L CB -0.302 41.581 42.059 -0.293 0.000 1.329 55 L HN 0.286 nan 8.230 nan 0.000 0.514 56 A N -1.259 121.064 122.820 -0.827 0.000 2.141 56 A HA 0.327 4.533 4.320 -0.189 0.000 0.196 56 A C 0.228 177.181 177.584 -1.052 0.000 1.502 56 A CA -0.130 51.203 52.037 -1.173 0.000 1.075 56 A CB 0.207 18.729 19.000 -0.798 0.000 1.217 56 A HN 0.079 nan 8.150 nan 0.000 0.477 57 L N 2.388 123.164 121.223 -0.744 0.000 2.456 57 L HA 0.291 4.517 4.340 -0.189 0.000 0.272 57 L C -2.206 174.476 176.870 -0.314 0.000 1.189 57 L CA -1.622 52.806 54.840 -0.686 0.000 0.846 57 L CB 0.123 41.772 42.059 -0.684 0.000 1.111 57 L HN 0.159 nan 8.230 nan 0.000 0.475 58 P HA 0.121 nan 4.420 nan 0.000 0.284 58 P C -0.416 176.954 177.300 0.117 0.000 1.253 58 P CA -0.461 62.638 63.100 -0.001 0.000 0.800 58 P CB 0.459 32.072 31.700 -0.144 0.000 0.961 59 F N 1.375 121.444 119.950 0.198 0.000 2.602 59 F HA 0.221 4.634 4.527 -0.190 0.000 0.367 59 F C 1.951 177.915 175.800 0.273 0.000 1.126 59 F CA 1.840 59.960 58.000 0.200 0.000 1.321 59 F CB -0.018 39.077 39.000 0.158 0.000 1.094 59 F HN 0.707 nan 8.300 nan 0.000 0.594 60 G N 2.895 111.985 108.800 0.483 0.000 2.141 60 G HA2 -0.290 3.556 3.960 -0.189 0.000 0.242 60 G HA3 -0.290 3.556 3.960 -0.189 0.000 0.242 60 G C 0.571 175.717 174.900 0.410 0.000 0.982 60 G CA 0.194 45.517 45.100 0.372 0.000 0.662 60 G HN 0.835 nan 8.290 nan 0.000 0.527 61 W N 1.036 122.450 121.300 0.190 0.000 2.633 61 W HA 0.219 4.765 4.660 -0.190 0.000 0.295 61 W C 0.429 176.998 176.519 0.084 0.000 1.133 61 W CA 1.811 59.220 57.345 0.107 0.000 1.490 61 W CB -0.072 29.334 29.460 -0.090 0.000 1.127 61 W HN 0.213 nan 8.180 nan 0.000 0.538 62 T N 1.844 116.607 114.554 0.348 0.000 2.882 62 T HA 0.072 4.308 4.350 -0.189 0.000 0.287 62 T C 0.888 175.659 174.700 0.119 0.000 0.992 62 T CA -0.383 61.839 62.100 0.203 0.000 1.076 62 T CB 2.312 71.335 68.868 0.258 0.000 0.961 62 T HN 0.114 nan 8.240 nan 0.000 0.490 63 Q N 1.726 121.558 119.800 0.054 0.000 1.998 63 Q HA -0.205 4.021 4.340 -0.189 0.000 0.209 63 Q C 1.852 177.894 176.000 0.070 0.000 1.002 63 Q CA 1.431 57.259 55.803 0.042 0.000 0.858 63 Q CB 0.013 28.761 28.738 0.017 0.000 0.932 63 Q HN 0.531 nan 8.270 nan 0.000 0.416 64 R N 0.681 121.221 120.500 0.068 0.000 2.788 64 R HA 0.106 4.332 4.340 -0.189 0.000 0.264 64 R C -0.858 175.493 176.300 0.084 0.000 1.267 64 R CA 0.171 56.310 56.100 0.064 0.000 1.213 64 R CB 0.090 30.417 30.300 0.045 0.000 1.256 64 R HN -0.044 nan 8.270 nan 0.000 0.556 65 K N 2.101 122.577 120.400 0.126 0.000 2.404 65 K HA 0.143 4.350 4.320 -0.189 0.000 0.257 65 K C -0.339 176.375 176.600 0.189 0.000 1.026 65 K CA -0.261 56.123 56.287 0.162 0.000 0.951 65 K CB 1.840 34.462 32.500 0.202 0.000 1.203 65 K HN 0.350 nan 8.250 nan 0.000 0.446 66 T N 0.039 114.666 114.554 0.121 0.000 2.898 66 T HA 0.226 4.462 4.350 -0.189 0.000 0.301 66 T C 0.383 175.114 174.700 0.051 0.000 1.049 66 T CA -0.651 61.496 62.100 0.078 0.000 1.095 66 T CB 1.324 70.191 68.868 -0.001 0.000 0.976 66 T HN 0.484 nan 8.240 nan 0.000 0.539 67 R N 2.228 122.688 120.500 -0.068 0.000 2.247 67 R HA 0.219 4.445 4.340 -0.189 0.000 0.329 67 R C -0.395 175.840 176.300 -0.108 0.000 1.014 67 R CA -0.390 55.489 56.100 -0.369 0.000 0.907 67 R CB -0.365 29.473 30.300 -0.770 0.000 1.146 67 R HN 0.858 nan 8.270 nan 0.000 0.499 68 N N 3.415 122.077 118.700 -0.064 0.000 2.780 68 N HA -0.166 4.461 4.740 -0.189 0.000 0.247 68 N C 0.438 175.882 175.510 -0.109 0.000 1.076 68 N CA 1.306 54.352 53.050 -0.007 0.000 0.688 68 N CB -1.153 37.384 38.487 0.085 0.000 0.957 68 N HN 1.079 nan 8.380 nan 0.000 0.551 69 G N -1.615 107.060 108.800 -0.208 0.000 2.184 69 G HA2 -0.326 3.520 3.960 -0.189 0.000 0.264 69 G HA3 -0.326 3.520 3.960 -0.189 0.000 0.264 69 G C -0.106 174.361 174.900 -0.720 0.000 0.975 69 G CA 0.767 45.581 45.100 -0.477 0.000 0.642 69 G HN 0.467 nan 8.290 nan 0.000 0.536 70 F N -0.609 119.339 119.950 -0.005 0.000 2.588 70 F HA 0.683 5.096 4.527 -0.189 0.000 0.310 70 F C 0.654 176.456 175.800 0.004 0.000 1.082 70 F CA -1.247 56.755 58.000 0.004 0.000 0.929 70 F CB 1.365 40.372 39.000 0.013 0.000 1.254 70 F HN -0.077 nan 8.300 nan 0.000 0.455 71 R N 1.111 121.736 120.500 0.208 0.000 2.490 71 R HA 0.537 4.763 4.340 -0.189 0.000 0.280 71 R C -0.749 175.616 176.300 0.109 0.000 1.077 71 R CA -0.605 55.570 56.100 0.125 0.000 1.065 71 R CB 1.065 31.417 30.300 0.086 0.000 1.003 71 R HN 0.543 nan 8.270 nan 0.000 0.470 72 V N 0.956 120.925 119.914 0.091 0.000 2.644 72 V HA 0.501 4.507 4.120 -0.189 0.000 0.295 72 V C -2.006 174.071 176.094 -0.029 0.000 1.053 72 V CA -2.136 60.201 62.300 0.062 0.000 0.987 72 V CB 0.894 32.797 31.823 0.133 0.000 1.006 72 V HN 0.687 nan 8.190 nan 0.000 0.472 73 P HA 0.423 nan 4.420 nan 0.000 0.276 73 P C -0.507 176.701 177.300 -0.154 0.000 1.244 73 P CA -0.641 62.327 63.100 -0.220 0.000 0.801 73 P CB 0.649 32.083 31.700 -0.443 0.000 1.006 74 L N 1.089 122.233 121.223 -0.132 0.000 2.426 74 L HA 0.157 4.383 4.340 -0.189 0.000 0.271 74 L C 1.920 178.711 176.870 -0.131 0.000 1.169 74 L CA -0.256 54.503 54.840 -0.134 0.000 0.836 74 L CB 0.257 42.240 42.059 -0.127 0.000 1.112 74 L HN 0.479 nan 8.230 nan 0.000 0.465 75 A N 2.925 125.652 122.820 -0.155 0.000 1.940 75 A HA -0.224 3.982 4.320 -0.189 0.000 0.219 75 A C 2.261 179.796 177.584 -0.082 0.000 1.176 75 A CA 1.861 53.828 52.037 -0.117 0.000 0.631 75 A CB -0.399 18.480 19.000 -0.202 0.000 0.814 75 A HN 0.841 nan 8.150 nan 0.000 0.446 76 R N -0.020 120.413 120.500 -0.111 0.000 2.189 76 R HA -0.009 4.217 4.340 -0.189 0.000 0.218 76 R C 1.875 178.171 176.300 -0.006 0.000 1.074 76 R CA 1.668 57.738 56.100 -0.049 0.000 0.991 76 R CB -0.360 29.905 30.300 -0.058 0.000 0.883 76 R HN 0.707 nan 8.270 nan 0.000 0.457 77 E N -0.849 119.331 120.200 -0.033 0.000 2.086 77 E HA -0.065 4.171 4.350 -0.189 0.000 0.190 77 E C 1.540 178.127 176.600 -0.022 0.000 0.975 77 E CA 0.872 57.257 56.400 -0.025 0.000 0.813 77 E CB 0.213 29.881 29.700 -0.054 0.000 0.768 77 E HN 0.164 nan 8.360 nan 0.000 0.457 78 V N 0.770 120.661 119.914 -0.038 0.000 2.392 78 V HA -0.251 3.755 4.120 -0.189 0.000 0.249 78 V C 2.404 178.544 176.094 0.077 0.000 1.059 78 V CA 1.895 64.198 62.300 0.006 0.000 1.051 78 V CB -0.502 31.355 31.823 0.056 0.000 0.658 78 V HN 0.272 nan 8.190 nan 0.000 0.455 79 S N 0.633 116.376 115.700 0.072 0.000 2.345 79 S HA -0.168 4.189 4.470 -0.189 0.000 0.220 79 S C 1.869 176.522 174.600 0.089 0.000 1.031 79 S CA 1.685 59.947 58.200 0.103 0.000 0.996 79 S CB -0.384 62.859 63.200 0.071 0.000 0.882 79 S HN 0.698 nan 8.310 nan 0.000 0.445 80 N N 1.066 119.801 118.700 0.059 0.000 2.381 80 N HA 0.005 4.631 4.740 -0.189 0.000 0.182 80 N C 1.460 176.999 175.510 0.049 0.000 1.025 80 N CA 0.778 53.858 53.050 0.051 0.000 0.888 80 N CB -0.195 38.312 38.487 0.034 0.000 0.965 80 N HN 0.470 nan 8.380 nan 0.000 0.438 81 K N -0.290 120.136 120.400 0.043 0.000 2.356 81 K HA 0.264 4.470 4.320 -0.189 0.000 0.195 81 K C 1.234 177.867 176.600 0.055 0.000 1.037 81 K CA 0.308 56.618 56.287 0.038 0.000 1.014 81 K CB 0.589 33.098 32.500 0.015 0.000 0.815 81 K HN 0.083 nan 8.250 nan 0.000 0.507 82 I N -1.559 119.057 120.570 0.078 0.000 4.228 82 I HA -0.085 3.972 4.170 -0.189 0.000 0.298 82 I C 1.441 177.630 176.117 0.120 0.000 1.206 82 I CA 0.169 61.522 61.300 0.088 0.000 1.322 82 I CB 0.715 38.768 38.000 0.088 0.000 1.411 82 I HN -0.237 nan 8.210 nan 0.000 0.454 83 V N 1.142 121.150 119.914 0.157 0.000 2.548 83 V HA 0.074 4.081 4.120 -0.189 0.000 0.249 83 V C 1.360 177.603 176.094 0.249 0.000 1.055 83 V CA 1.223 63.648 62.300 0.209 0.000 1.065 83 V CB -1.158 30.834 31.823 0.283 0.000 0.681 83 V HN 0.402 nan 8.190 nan 0.000 0.462 84 G N -0.878 108.043 108.800 0.203 0.000 2.522 84 G HA2 0.579 4.425 3.960 -0.189 0.000 0.304 84 G HA3 0.579 4.425 3.960 -0.189 0.000 0.304 84 G C -1.057 174.014 174.900 0.284 0.000 1.210 84 G CA -0.257 44.960 45.100 0.195 0.000 0.960 84 G HN 0.477 nan 8.290 nan 0.000 0.497 85 Y N -2.580 117.758 120.300 0.065 0.000 2.677 85 Y HA 0.527 4.963 4.550 -0.190 0.000 0.334 85 Y C -0.046 175.886 175.900 0.052 0.000 1.196 85 Y CA -1.227 56.905 58.100 0.054 0.000 1.059 85 Y CB 0.920 39.412 38.460 0.054 0.000 1.315 85 Y HN 0.291 nan 8.280 nan 0.000 0.455 86 L N 0.087 121.371 121.223 0.103 0.000 2.200 86 L HA 0.124 4.350 4.340 -0.189 0.000 0.200 86 L C 0.177 177.098 176.870 0.086 0.000 1.072 86 L CA 0.616 55.471 54.840 0.025 0.000 0.787 86 L CB 0.123 42.213 42.059 0.051 0.000 0.957 86 L HN 0.679 nan 8.230 nan 0.000 0.459 87 D N 1.146 121.678 120.400 0.220 0.000 2.352 87 D HA 0.008 4.534 4.640 -0.189 0.000 0.245 87 D C 0.631 177.112 176.300 0.301 0.000 1.224 87 D CA 0.126 54.252 54.000 0.208 0.000 0.879 87 D CB 1.050 41.941 40.800 0.151 0.000 1.057 87 D HN 0.056 nan 8.370 nan 0.000 0.491 88 E N 2.192 122.529 120.200 0.229 0.000 2.494 88 E HA -0.039 4.197 4.350 -0.189 0.000 0.193 88 E C 0.321 177.012 176.600 0.152 0.000 1.074 88 E CA 0.087 56.635 56.400 0.248 0.000 0.867 88 E CB 0.189 29.994 29.700 0.176 0.000 0.924 88 E HN 0.603 nan 8.360 nan 0.000 0.502 89 E N -0.219 120.051 120.200 0.118 0.000 2.331 89 E HA 0.254 4.490 4.350 -0.189 0.000 0.272 89 E C 0.694 177.331 176.600 0.061 0.000 1.036 89 E CA 0.389 56.836 56.400 0.078 0.000 0.864 89 E CB 0.512 30.250 29.700 0.064 0.000 1.035 89 E HN 0.193 nan 8.360 nan 0.000 0.408 90 G N 2.585 111.413 108.800 0.047 0.000 2.166 90 G HA2 -0.289 3.557 3.960 -0.189 0.000 0.260 90 G HA3 -0.289 3.557 3.960 -0.189 0.000 0.260 90 G C 0.702 175.613 174.900 0.018 0.000 0.986 90 G CA 0.444 45.562 45.100 0.029 0.000 0.683 90 G HN 0.485 nan 8.290 nan 0.000 0.527 91 V N 0.595 120.528 119.914 0.032 0.000 3.235 91 V HA 0.297 4.303 4.120 -0.189 0.000 0.259 91 V C 1.802 177.922 176.094 0.043 0.000 1.133 91 V CA 0.754 63.065 62.300 0.017 0.000 1.128 91 V CB -0.129 31.724 31.823 0.050 0.000 0.757 91 V HN 0.443 nan 8.190 nan 0.000 0.469 92 L N 0.356 121.614 121.223 0.057 0.000 2.472 92 L HA 0.227 4.453 4.340 -0.189 0.000 0.260 92 L C 0.339 177.242 176.870 0.056 0.000 1.209 92 L CA 0.162 55.042 54.840 0.068 0.000 0.817 92 L CB 0.042 42.142 42.059 0.070 0.000 1.106 92 L HN 0.116 nan 8.230 nan 0.000 0.479 93 D N 1.166 121.607 120.400 0.068 0.000 2.456 93 D HA 0.034 4.561 4.640 -0.189 0.000 0.219 93 D C 0.729 177.050 176.300 0.034 0.000 1.126 93 D CA -0.376 53.654 54.000 0.051 0.000 0.890 93 D CB 1.185 42.030 40.800 0.074 0.000 1.025 93 D HN 0.380 nan 8.370 nan 0.000 0.511 94 Q N 2.062 121.875 119.800 0.021 0.000 2.449 94 Q HA -0.151 4.075 4.340 -0.189 0.000 0.214 94 Q C 0.567 176.568 176.000 0.002 0.000 0.986 94 Q CA 0.844 56.657 55.803 0.015 0.000 0.893 94 Q CB 0.007 28.750 28.738 0.008 0.000 0.940 94 Q HN 0.412 nan 8.270 nan 0.000 0.477 95 N N -0.011 118.679 118.700 -0.017 0.000 2.387 95 N HA 0.070 4.696 4.740 -0.189 0.000 0.259 95 N C -1.160 174.294 175.510 -0.093 0.000 1.369 95 N CA -0.009 53.014 53.050 -0.045 0.000 0.867 95 N CB 0.648 39.099 38.487 -0.060 0.000 1.341 95 N HN -0.094 nan 8.380 nan 0.000 0.495 96 R N 0.377 120.842 120.500 -0.058 0.000 2.515 96 R HA 0.265 4.491 4.340 -0.189 0.000 0.278 96 R C -0.376 175.978 176.300 0.090 0.000 1.107 96 R CA -0.421 55.621 56.100 -0.095 0.000 0.945 96 R CB 1.240 31.392 30.300 -0.247 0.000 1.219 96 R HN 0.211 nan 8.270 nan 0.000 0.434 97 S N 1.743 117.540 115.700 0.163 0.000 2.645 97 S HA 0.273 4.630 4.470 -0.189 0.000 0.266 97 S C 1.411 176.160 174.600 0.249 0.000 1.258 97 S CA -0.803 57.514 58.200 0.196 0.000 0.990 97 S CB 0.834 64.148 63.200 0.190 0.000 0.967 97 S HN 0.638 nan 8.310 nan 0.000 0.556 98 L N 0.150 121.489 121.223 0.193 0.000 2.191 98 L HA -0.049 4.178 4.340 -0.189 0.000 0.212 98 L C 2.184 179.161 176.870 0.179 0.000 1.103 98 L CA 0.881 55.824 54.840 0.172 0.000 0.769 98 L CB -0.532 41.600 42.059 0.122 0.000 0.908 98 L HN 0.743 nan 8.230 nan 0.000 0.438 99 L N -0.795 120.547 121.223 0.198 0.000 2.201 99 L HA -0.227 4.000 4.340 -0.189 0.000 0.212 99 L C 2.156 179.208 176.870 0.304 0.000 1.105 99 L CA 1.525 56.478 54.840 0.188 0.000 0.775 99 L CB -0.766 41.338 42.059 0.076 0.000 0.913 99 L HN 0.160 nan 8.230 nan 0.000 0.440 100 F N -0.187 119.881 119.950 0.196 0.000 2.069 100 F HA -0.292 4.119 4.527 -0.193 0.000 0.298 100 F C 2.479 178.347 175.800 0.113 0.000 1.113 100 F CA 2.338 60.392 58.000 0.089 0.000 1.214 100 F CB -0.525 38.551 39.000 0.127 0.000 0.978 100 F HN 0.224 nan 8.300 nan 0.000 0.474 101 M N 0.304 119.926 119.600 0.038 0.000 2.086 101 M HA -0.231 4.135 4.480 -0.189 0.000 0.261 101 M C 2.189 178.403 176.300 -0.142 0.000 1.067 101 M CA 1.953 57.183 55.300 -0.116 0.000 1.116 101 M CB -1.028 31.581 32.600 0.015 0.000 1.348 101 M HN 0.342 nan 8.290 nan 0.000 0.407 102 Q N 0.216 119.996 119.800 -0.033 0.000 2.045 102 Q HA -0.244 3.982 4.340 -0.189 0.000 0.206 102 Q C 1.938 177.885 176.000 -0.088 0.000 0.991 102 Q CA 2.652 58.431 55.803 -0.039 0.000 0.851 102 Q CB -1.143 27.630 28.738 0.058 0.000 0.911 102 Q HN 0.735 nan 8.270 nan 0.000 0.418 103 W N 0.158 121.280 121.300 -0.296 0.000 2.338 103 W HA -0.178 4.367 4.660 -0.191 0.000 0.304 103 W C 1.735 177.883 176.519 -0.618 0.000 1.212 103 W CA 1.478 58.565 57.345 -0.431 0.000 1.264 103 W CB -0.506 28.582 29.460 -0.620 0.000 1.142 103 W HN 0.344 nan 8.180 nan 0.000 0.512 104 G N 0.322 108.742 108.800 -0.633 0.000 2.491 104 G HA2 -0.415 3.431 3.960 -0.189 0.000 0.218 104 G HA3 -0.415 3.431 3.960 -0.189 0.000 0.218 104 G C 1.360 175.867 174.900 -0.656 0.000 1.180 104 G CA 1.373 46.173 45.100 -0.501 0.000 0.774 104 G HN 0.453 nan 8.290 nan 0.000 0.562 105 Q N -0.410 119.011 119.800 -0.632 0.000 2.124 105 Q HA -0.085 4.142 4.340 -0.189 0.000 0.202 105 Q C 2.488 178.010 176.000 -0.797 0.000 0.977 105 Q CA 0.902 56.261 55.803 -0.741 0.000 0.850 105 Q CB -0.147 28.247 28.738 -0.573 0.000 0.901 105 Q HN 0.418 nan 8.270 nan 0.000 0.429 106 I N 0.106 120.297 120.570 -0.631 0.000 2.072 106 I HA -0.262 3.795 4.170 -0.189 0.000 0.235 106 I C 2.373 178.163 176.117 -0.545 0.000 1.058 106 I CA 1.044 61.987 61.300 -0.595 0.000 1.320 106 I CB -1.100 36.504 38.000 -0.660 0.000 1.047 106 I HN 0.171 nan 8.210 nan 0.000 0.397 107 V N 1.253 120.758 119.914 -0.683 0.000 2.282 107 V HA -0.371 3.636 4.120 -0.189 0.000 0.249 107 V C 2.318 178.434 176.094 0.037 0.000 1.057 107 V CA 2.436 64.552 62.300 -0.306 0.000 1.032 107 V CB -0.856 30.862 31.823 -0.175 0.000 0.645 107 V HN 0.467 nan 8.190 nan 0.000 0.447 108 D N -0.784 119.549 120.400 -0.112 0.000 2.154 108 D HA -0.266 4.260 4.640 -0.189 0.000 0.190 108 D C 1.994 178.340 176.300 0.077 0.000 1.003 108 D CA 2.164 56.061 54.000 -0.172 0.000 0.849 108 D CB -0.231 40.066 40.800 -0.839 0.000 0.942 108 D HN 0.706 nan 8.370 nan 0.000 0.446 109 H N -0.949 118.019 119.070 -0.170 0.000 2.489 109 H HA -0.085 4.358 4.556 -0.190 0.000 0.293 109 H C 1.523 176.837 175.328 -0.023 0.000 1.066 109 H CA 0.727 56.710 56.048 -0.109 0.000 1.305 109 H CB 0.170 29.847 29.762 -0.142 0.000 1.386 109 H HN 0.296 nan 8.280 nan 0.000 0.551 110 D N 0.950 121.417 120.400 0.111 0.000 2.149 110 D HA -0.088 4.438 4.640 -0.189 0.000 0.201 110 D C 1.867 178.270 176.300 0.172 0.000 0.972 110 D CA 0.669 54.738 54.000 0.115 0.000 0.835 110 D CB 0.345 41.194 40.800 0.081 0.000 0.966 110 D HN 0.377 nan 8.370 nan 0.000 0.476 111 L N 0.083 121.434 121.223 0.213 0.000 2.354 111 L HA 0.174 4.401 4.340 -0.189 0.000 0.212 111 L C 0.255 177.238 176.870 0.189 0.000 1.091 111 L CA 0.339 55.307 54.840 0.214 0.000 0.828 111 L CB 0.140 42.363 42.059 0.273 0.000 0.973 111 L HN -0.028 nan 8.230 nan 0.000 0.461 112 D N -1.152 119.370 120.400 0.204 0.000 2.886 112 D HA 0.297 4.823 4.640 -0.189 0.000 0.216 112 D C -1.574 174.843 176.300 0.196 0.000 1.256 112 D CA -0.376 53.734 54.000 0.184 0.000 0.844 112 D CB 2.750 43.673 40.800 0.206 0.000 1.669 112 D HN -0.247 nan 8.370 nan 0.000 0.513 113 F N 1.338 121.287 119.950 -0.002 0.000 2.653 113 F HA 0.555 4.969 4.527 -0.188 0.000 0.327 113 F C -1.555 174.231 175.800 -0.025 0.000 1.195 113 F CA -1.181 56.791 58.000 -0.047 0.000 0.993 113 F CB 1.838 40.810 39.000 -0.047 0.000 1.259 113 F HN 0.572 nan 8.300 nan 0.000 0.478 114 A N 7.704 130.516 122.820 -0.015 0.000 2.838 114 A HA 0.650 4.856 4.320 -0.189 0.000 0.337 114 A C -2.591 174.776 177.584 -0.362 0.000 1.383 114 A CA -1.468 50.485 52.037 -0.141 0.000 0.985 114 A CB -0.633 18.411 19.000 0.074 0.000 1.157 114 A HN 0.444 nan 8.150 nan 0.000 0.497 115 P HA 0.016 nan 4.420 nan 0.000 0.265 115 P C 0.199 177.271 177.300 -0.379 0.000 1.187 115 P CA 0.343 62.969 63.100 -0.791 0.000 0.766 115 P CB 0.488 31.654 31.700 -0.889 0.000 0.820 116 E N 0.928 120.949 120.200 -0.299 0.000 2.413 116 E HA 0.048 4.285 4.350 -0.189 0.000 0.263 116 E C -0.001 176.498 176.600 -0.168 0.000 1.015 116 E CA 0.061 56.338 56.400 -0.205 0.000 0.916 116 E CB 0.246 29.800 29.700 -0.244 0.000 0.947 116 E HN 0.410 nan 8.360 nan 0.000 0.440 117 T N 1.952 116.460 114.554 -0.077 0.000 2.761 117 T HA 0.017 4.253 4.350 -0.189 0.000 0.287 117 T C 0.968 175.640 174.700 -0.046 0.000 0.931 117 T CA -0.658 61.404 62.100 -0.064 0.000 1.164 117 T CB 1.146 70.038 68.868 0.040 0.000 0.876 117 T HN 0.450 nan 8.240 nan 0.000 0.534 118 E N 2.432 122.573 120.200 -0.099 0.000 2.007 118 E HA -0.134 4.102 4.350 -0.189 0.000 0.194 118 E C 1.547 178.131 176.600 -0.027 0.000 0.999 118 E CA 1.229 57.582 56.400 -0.078 0.000 0.811 118 E CB -0.357 29.276 29.700 -0.111 0.000 0.762 118 E HN 0.930 nan 8.360 nan 0.000 0.450 119 L N -1.607 119.588 121.223 -0.047 0.000 4.092 119 L HA -0.245 3.981 4.340 -0.189 0.000 0.473 119 L C 0.381 177.255 176.870 0.007 0.000 1.078 119 L CA 1.191 56.018 54.840 -0.021 0.000 0.910 119 L CB -2.506 39.560 42.059 0.011 0.000 1.832 119 L HN 0.236 nan 8.230 nan 0.000 0.995 120 G N -1.697 107.101 108.800 -0.003 0.000 2.951 120 G HA2 0.258 4.104 3.960 -0.189 0.000 0.508 120 G HA3 0.258 4.104 3.960 -0.189 0.000 0.508 120 G C -0.330 174.583 174.900 0.022 0.000 1.203 120 G CA -0.258 44.849 45.100 0.011 0.000 1.209 120 G HN 0.924 nan 8.290 nan 0.000 0.552 121 S N 1.081 116.782 115.700 0.002 0.000 2.383 121 S HA 0.539 4.895 4.470 -0.189 0.000 0.227 121 S C 0.432 175.037 174.600 0.009 0.000 1.261 121 S CA 0.008 58.209 58.200 0.001 0.000 1.262 121 S CB -0.475 62.707 63.200 -0.029 0.000 0.992 121 S HN 1.151 nan 8.310 nan 0.000 0.491 122 N N 0.906 119.623 118.700 0.029 0.000 2.776 122 N HA 0.123 4.750 4.740 -0.189 0.000 0.215 122 N C -1.610 173.935 175.510 0.058 0.000 1.347 122 N CA -0.075 52.997 53.050 0.036 0.000 1.323 122 N CB 0.322 38.820 38.487 0.018 0.000 1.547 122 N HN 0.266 nan 8.380 nan 0.000 0.582 123 E N -0.698 119.559 120.200 0.094 0.000 2.430 123 E HA 0.206 4.443 4.350 -0.189 0.000 0.279 123 E C -0.313 176.437 176.600 0.250 0.000 1.003 123 E CA -0.528 55.959 56.400 0.144 0.000 0.801 123 E CB 0.722 30.474 29.700 0.087 0.000 1.313 123 E HN 0.264 nan 8.360 nan 0.000 0.459 124 H N 0.094 119.196 119.070 0.053 0.000 2.556 124 H HA 0.001 4.444 4.556 -0.190 0.000 0.268 124 H C 1.651 177.027 175.328 0.079 0.000 0.996 124 H CA 1.033 57.125 56.048 0.072 0.000 1.157 124 H CB -0.103 29.699 29.762 0.066 0.000 1.355 124 H HN 0.356 nan 8.280 nan 0.000 0.597 125 S N 0.720 116.542 115.700 0.203 0.000 2.400 125 S HA -0.315 4.041 4.470 -0.189 0.000 0.234 125 S C 1.748 176.435 174.600 0.145 0.000 1.049 125 S CA 1.768 60.059 58.200 0.153 0.000 1.039 125 S CB -0.093 63.199 63.200 0.155 0.000 0.856 125 S HN 0.577 nan 8.310 nan 0.000 0.465 126 K N 0.719 121.228 120.400 0.181 0.000 1.995 126 K HA 0.067 4.273 4.320 -0.189 0.000 0.207 126 K C 2.548 179.210 176.600 0.104 0.000 1.041 126 K CA 1.302 57.712 56.287 0.206 0.000 0.942 126 K CB -1.070 31.520 32.500 0.149 0.000 0.731 126 K HN 0.161 nan 8.250 nan 0.000 0.439 127 T N 1.435 116.021 114.554 0.052 0.000 2.665 127 T HA -0.241 3.995 4.350 -0.189 0.000 0.268 127 T C 2.057 176.811 174.700 0.090 0.000 1.035 127 T CA 1.739 63.840 62.100 0.002 0.000 1.151 127 T CB -0.205 68.622 68.868 -0.068 0.000 0.862 127 T HN 0.302 nan 8.240 nan 0.000 0.438 128 Q N -0.929 118.985 119.800 0.189 0.000 2.291 128 Q HA -0.099 4.128 4.340 -0.189 0.000 0.206 128 Q C 2.345 178.407 176.000 0.103 0.000 0.976 128 Q CA 1.342 57.295 55.803 0.250 0.000 0.875 128 Q CB -0.285 28.554 28.738 0.169 0.000 0.927 128 Q HN 0.590 nan 8.270 nan 0.000 0.450 129 c N -0.688 117.905 118.600 -0.012 0.000 3.047 129 c HA 0.025 4.481 4.570 -0.189 0.000 0.286 129 c C 2.407 176.442 174.090 -0.091 0.000 1.337 129 c CA 0.644 56.888 56.329 -0.142 0.000 1.696 129 c CB -0.630 41.600 42.510 -0.468 0.000 2.160 129 c HN 0.661 nan 8.230 nan 0.000 0.545 130 E N 0.329 120.517 120.200 -0.020 0.000 2.007 130 E HA -0.255 3.981 4.350 -0.189 0.000 0.194 130 E C 2.044 178.601 176.600 -0.071 0.000 0.999 130 E CA 1.738 58.153 56.400 0.025 0.000 0.811 130 E CB -0.353 29.468 29.700 0.201 0.000 0.762 130 E HN 0.615 nan 8.360 nan 0.000 0.450 131 E N -0.829 119.272 120.200 -0.165 0.000 2.065 131 E HA -0.219 4.018 4.350 -0.189 0.000 0.201 131 E C 1.690 177.999 176.600 -0.486 0.000 1.016 131 E CA 1.953 58.102 56.400 -0.418 0.000 0.818 131 E CB -0.086 29.177 29.700 -0.727 0.000 0.749 131 E HN 0.401 nan 8.360 nan 0.000 0.453 132 Y N -2.195 118.094 120.300 -0.018 0.000 2.462 132 Y HA 0.194 4.630 4.550 -0.189 0.000 0.261 132 Y C 0.833 176.710 175.900 -0.038 0.000 1.146 132 Y CA -0.261 57.826 58.100 -0.022 0.000 1.283 132 Y CB 0.421 38.871 38.460 -0.017 0.000 1.090 132 Y HN 0.037 nan 8.280 nan 0.000 0.526 133 c N 1.289 119.905 118.600 0.027 0.000 4.432 133 c HA -0.218 4.238 4.570 -0.189 0.000 0.294 133 c C 0.199 174.263 174.090 -0.043 0.000 1.398 133 c CA -0.902 55.403 56.329 -0.039 0.000 1.988 133 c CB -3.008 39.468 42.510 -0.058 0.000 1.251 133 c HN 0.301 nan 8.230 nan 0.000 0.791 134 I N 0.986 121.551 120.570 -0.009 0.000 2.371 134 I HA 0.290 4.346 4.170 -0.189 0.000 0.290 134 I C 0.574 176.650 176.117 -0.067 0.000 1.028 134 I CA 0.777 62.060 61.300 -0.029 0.000 1.345 134 I CB 0.879 38.885 38.000 0.010 0.000 1.407 134 I HN 0.377 nan 8.210 nan 0.000 0.501 135 Q N 5.025 124.753 119.800 -0.119 0.000 2.286 135 Q HA 0.621 4.847 4.340 -0.189 0.000 0.257 135 Q C -0.503 175.442 176.000 -0.092 0.000 0.941 135 Q CA -0.416 55.280 55.803 -0.178 0.000 0.912 135 Q CB 0.967 29.472 28.738 -0.388 0.000 1.192 135 Q HN 0.885 nan 8.270 nan 0.000 0.410 136 G N 3.363 112.199 108.800 0.060 0.000 2.658 136 G HA2 0.209 4.055 3.960 -0.189 0.000 0.301 136 G HA3 0.209 4.055 3.960 -0.189 0.000 0.301 136 G C -1.051 174.022 174.900 0.289 0.000 1.481 136 G CA -0.265 44.963 45.100 0.213 0.000 0.931 136 G HN 0.786 nan 8.290 nan 0.000 0.573 137 D N 1.029 121.622 120.400 0.321 0.000 3.584 137 D HA -0.276 4.250 4.640 -0.189 0.000 0.153 137 D C 1.131 177.567 176.300 0.226 0.000 0.949 137 D CA 1.989 56.092 54.000 0.173 0.000 1.011 137 D CB -0.309 40.558 40.800 0.111 0.000 0.476 137 D HN 0.507 nan 8.370 nan 0.000 0.460 138 N N 0.006 118.817 118.700 0.185 0.000 2.501 138 N HA 0.092 4.719 4.740 -0.189 0.000 0.195 138 N C 0.183 175.851 175.510 0.263 0.000 1.213 138 N CA 0.190 53.380 53.050 0.233 0.000 0.864 138 N CB -0.065 38.562 38.487 0.233 0.000 0.999 138 N HN 0.338 nan 8.380 nan 0.000 0.454 139 c N 1.152 119.867 118.600 0.192 0.000 2.176 139 c HA 0.394 4.850 4.570 -0.189 0.000 0.329 139 c C -0.247 173.977 174.090 0.223 0.000 1.113 139 c CA -1.037 55.312 56.329 0.032 0.000 1.562 139 c CB -2.033 40.396 42.510 -0.135 0.000 2.040 139 c HN 0.321 nan 8.230 nan 0.000 0.460 140 F N 8.926 128.973 119.950 0.161 0.000 2.461 140 F HA 0.463 4.876 4.527 -0.190 0.000 0.321 140 F C -2.199 173.621 175.800 0.033 0.000 1.203 140 F CA -3.373 54.719 58.000 0.152 0.000 1.238 140 F CB 0.062 39.316 39.000 0.423 0.000 1.528 140 F HN 0.449 nan 8.300 nan 0.000 0.554 141 P HA 0.017 nan 4.420 nan 0.000 0.266 141 P C -0.065 176.983 177.300 -0.420 0.000 1.195 141 P CA 0.358 63.325 63.100 -0.220 0.000 0.768 141 P CB 0.764 32.339 31.700 -0.208 0.000 0.838 142 I N 3.664 123.972 120.570 -0.436 0.000 2.291 142 I HA 0.125 4.181 4.170 -0.189 0.000 0.292 142 I C 0.766 176.538 176.117 -0.575 0.000 1.064 142 I CA -0.340 60.643 61.300 -0.528 0.000 1.269 142 I CB 0.142 37.858 38.000 -0.473 0.000 1.418 142 I HN 0.144 nan 8.210 nan 0.000 0.485 143 M N 5.956 125.272 119.600 -0.474 0.000 2.241 143 M HA 0.327 4.694 4.480 -0.189 0.000 0.335 143 M C -0.273 175.787 176.300 -0.399 0.000 1.122 143 M CA 0.108 55.156 55.300 -0.420 0.000 1.164 143 M CB 0.240 32.693 32.600 -0.245 0.000 1.459 143 M HN 0.219 nan 8.290 nan 0.000 0.461 144 F N 1.750 121.625 119.950 -0.125 0.000 2.377 144 F HA 0.411 4.824 4.527 -0.190 0.000 0.328 144 F C -1.524 174.224 175.800 -0.086 0.000 1.094 144 F CA -1.523 56.413 58.000 -0.105 0.000 1.093 144 F CB 0.439 39.384 39.000 -0.092 0.000 1.214 144 F HN 0.380 nan 8.300 nan 0.000 0.518 145 P HA 0.154 nan 4.420 nan 0.000 0.293 145 P C -1.390 175.942 177.300 0.054 0.000 1.298 145 P CA -0.547 62.585 63.100 0.053 0.000 0.757 145 P CB 0.495 32.213 31.700 0.030 0.000 1.262 146 K N -0.324 120.086 120.400 0.017 0.000 2.166 146 K HA 0.509 4.715 4.320 -0.189 0.000 0.245 146 K C -0.063 176.529 176.600 -0.014 0.000 0.967 146 K CA -0.749 55.537 56.287 -0.001 0.000 0.863 146 K CB 0.884 33.381 32.500 -0.004 0.000 1.107 146 K HN 0.404 nan 8.250 nan 0.000 0.436 147 N N -1.205 117.477 118.700 -0.030 0.000 2.976 147 N HA -0.183 4.443 4.740 -0.189 0.000 0.206 147 N C -1.174 174.307 175.510 -0.048 0.000 0.910 147 N CA 0.845 53.876 53.050 -0.032 0.000 1.030 147 N CB -0.576 37.900 38.487 -0.018 0.000 1.019 147 N HN 0.852 nan 8.380 nan 0.000 0.577 148 D N 1.514 121.874 120.400 -0.066 0.000 2.393 148 D HA 0.152 4.678 4.640 -0.189 0.000 0.232 148 D C -1.669 174.508 176.300 -0.204 0.000 1.192 148 D CA -1.801 52.134 54.000 -0.109 0.000 0.882 148 D CB 1.046 41.797 40.800 -0.081 0.000 1.038 148 D HN 0.059 nan 8.370 nan 0.000 0.499 149 P HA -0.187 nan 4.420 nan 0.000 0.219 149 P C 1.008 178.150 177.300 -0.263 0.000 1.145 149 P CA 1.162 64.162 63.100 -0.166 0.000 0.813 149 P CB 0.258 31.893 31.700 -0.108 0.000 0.771 150 K N -1.215 118.920 120.400 -0.442 0.000 2.365 150 K HA -0.024 4.183 4.320 -0.189 0.000 0.199 150 K C 1.971 178.101 176.600 -0.784 0.000 1.045 150 K CA 0.685 56.569 56.287 -0.672 0.000 0.962 150 K CB -0.495 31.395 32.500 -1.017 0.000 0.759 150 K HN 0.285 nan 8.250 nan 0.000 0.469 151 L N 1.617 122.447 121.223 -0.655 0.000 1.976 151 L HA -0.209 4.018 4.340 -0.189 0.000 0.209 151 L C 2.119 178.859 176.870 -0.217 0.000 1.071 151 L CA 1.451 56.062 54.840 -0.382 0.000 0.746 151 L CB -0.302 41.625 42.059 -0.220 0.000 0.890 151 L HN 0.137 nan 8.230 nan 0.000 0.432 152 K N -1.431 118.863 120.400 -0.176 0.000 2.519 152 K HA -0.068 4.139 4.320 -0.189 0.000 0.196 152 K C 1.296 177.840 176.600 -0.093 0.000 1.041 152 K CA 1.139 57.362 56.287 -0.108 0.000 0.954 152 K CB -0.156 32.292 32.500 -0.087 0.000 0.774 152 K HN 0.303 nan 8.250 nan 0.000 0.480 153 T N -0.227 114.252 114.554 -0.125 0.000 2.993 153 T HA 0.117 4.353 4.350 -0.189 0.000 0.260 153 T C 1.189 175.857 174.700 -0.053 0.000 0.939 153 T CA -0.067 61.985 62.100 -0.079 0.000 0.886 153 T CB 0.665 69.488 68.868 -0.075 0.000 1.209 153 T HN 0.153 nan 8.240 nan 0.000 0.518 154 Q N -0.459 119.293 119.800 -0.081 0.000 2.384 154 Q HA 0.486 4.712 4.340 -0.189 0.000 0.264 154 Q C 0.922 176.950 176.000 0.047 0.000 0.825 154 Q CA 0.215 56.020 55.803 0.002 0.000 0.984 154 Q CB 2.296 31.051 28.738 0.029 0.000 1.183 154 Q HN 0.427 nan 8.270 nan 0.000 0.537 155 G N 0.743 109.562 108.800 0.032 0.000 2.291 155 G HA2 -0.085 3.761 3.960 -0.189 0.000 0.249 155 G HA3 -0.085 3.761 3.960 -0.189 0.000 0.249 155 G C -0.769 174.285 174.900 0.258 0.000 1.340 155 G CA -0.514 44.653 45.100 0.110 0.000 1.017 155 G HN -0.088 nan 8.290 nan 0.000 0.470 156 K N -0.593 119.951 120.400 0.240 0.000 2.356 156 K HA 0.333 4.539 4.320 -0.189 0.000 0.195 156 K C 0.724 177.394 176.600 0.117 0.000 1.037 156 K CA 1.171 57.615 56.287 0.261 0.000 1.014 156 K CB 0.296 32.846 32.500 0.082 0.000 0.815 156 K HN 1.003 nan 8.250 nan 0.000 0.507 157 c N -2.089 116.442 118.600 -0.114 0.000 3.284 157 c HA 0.598 5.054 4.570 -0.189 0.000 0.348 157 c C -1.253 172.480 174.090 -0.596 0.000 1.448 157 c CA -1.369 54.538 56.329 -0.703 0.000 1.223 157 c CB 0.864 43.127 42.510 -0.411 0.000 1.588 157 c HN 0.015 nan 8.230 nan 0.000 0.451 158 M N 1.581 120.771 119.600 -0.685 0.000 2.578 158 M HA 0.517 4.883 4.480 -0.189 0.000 0.321 158 M C -2.600 173.472 176.300 -0.381 0.000 1.182 158 M CA -1.499 53.426 55.300 -0.624 0.000 0.965 158 M CB 2.069 34.239 32.600 -0.718 0.000 1.694 158 M HN 0.437 nan 8.290 nan 0.000 0.461 159 P HA 0.132 nan 4.420 nan 0.000 0.268 159 P C -1.471 175.973 177.300 0.241 0.000 1.205 159 P CA 0.381 63.510 63.100 0.048 0.000 0.771 159 P CB 0.223 32.026 31.700 0.172 0.000 0.858 160 F N 4.321 124.346 119.950 0.125 0.000 3.240 160 F HA 0.347 4.761 4.527 -0.189 0.000 0.370 160 F C -1.689 174.368 175.800 0.428 0.000 1.271 160 F CA -0.914 57.246 58.000 0.268 0.000 1.224 160 F CB 0.446 39.458 39.000 0.021 0.000 1.624 160 F HN 0.009 nan 8.300 nan 0.000 0.658 161 F N 4.488 124.440 119.950 0.004 0.000 2.385 161 F HA 0.581 4.995 4.527 -0.189 0.000 0.336 161 F C 0.710 176.502 175.800 -0.013 0.000 1.100 161 F CA -1.380 56.672 58.000 0.088 0.000 1.116 161 F CB 0.644 39.672 39.000 0.046 0.000 1.166 161 F HN 0.372 nan 8.300 nan 0.000 0.511 162 R N 1.262 121.985 120.500 0.371 0.000 2.738 162 R HA 0.572 4.798 4.340 -0.189 0.000 0.268 162 R C -0.033 176.361 176.300 0.158 0.000 1.062 162 R CA -0.504 55.771 56.100 0.290 0.000 1.158 162 R CB 0.089 30.569 30.300 0.300 0.000 1.046 162 R HN 0.725 nan 8.270 nan 0.000 0.493 163 A N 1.100 124.003 122.820 0.139 0.000 2.386 163 A HA 0.366 4.572 4.320 -0.189 0.000 0.248 163 A C 0.626 178.266 177.584 0.093 0.000 1.082 163 A CA 0.034 52.108 52.037 0.063 0.000 0.789 163 A CB 0.166 19.207 19.000 0.068 0.000 1.025 163 A HN 0.779 nan 8.150 nan 0.000 0.490 164 G N 0.216 108.990 108.800 -0.044 0.000 2.305 164 G HA2 0.426 4.272 3.960 -0.189 0.000 0.243 164 G HA3 0.426 4.272 3.960 -0.189 0.000 0.243 164 G C -0.250 174.624 174.900 -0.043 0.000 1.288 164 G CA 0.116 45.140 45.100 -0.127 0.000 0.901 164 G HN 0.919 nan 8.290 nan 0.000 0.516 165 F N 1.419 121.298 119.950 -0.117 0.000 2.579 165 F HA 0.758 5.172 4.527 -0.190 0.000 0.324 165 F C 0.374 176.113 175.800 -0.102 0.000 1.058 165 F CA -1.456 56.479 58.000 -0.107 0.000 0.944 165 F CB 0.861 39.801 39.000 -0.099 0.000 1.245 165 F HN 0.538 nan 8.300 nan 0.000 0.477 166 V N -1.074 118.857 119.914 0.029 0.000 4.129 166 V HA 0.501 4.507 4.120 -0.189 0.000 0.269 166 V C 0.999 177.043 176.094 -0.084 0.000 1.086 166 V CA -0.438 61.819 62.300 -0.071 0.000 0.790 166 V CB 0.225 32.036 31.823 -0.021 0.000 1.195 166 V HN 1.381 nan 8.190 nan 0.000 0.397 167 c N -2.218 116.339 118.600 -0.072 0.000 0.168 167 c HA -0.189 4.267 4.570 -0.189 0.000 0.017 167 c C -0.745 173.219 174.090 -0.209 0.000 0.171 167 c CA 1.126 57.387 56.329 -0.113 0.000 0.499 167 c CB -3.047 39.403 42.510 -0.101 0.000 3.212 167 c HN 1.035 nan 8.230 nan 0.000 1.118 168 P HA 0.107 nan 4.420 nan 0.000 0.248 168 P C 0.948 177.997 177.300 -0.418 0.000 1.331 168 P CA 2.542 65.453 63.100 -0.315 0.000 0.699 168 P CB 0.072 31.567 31.700 -0.341 0.000 1.196 169 T N -4.535 109.743 114.554 -0.459 0.000 3.466 169 T HA 0.163 4.399 4.350 -0.189 0.000 0.281 169 T C -2.504 171.994 174.700 -0.337 0.000 0.857 169 T CA 0.038 61.719 62.100 -0.698 0.000 0.961 169 T CB -1.246 67.344 68.868 -0.462 0.000 1.211 169 T HN 0.098 nan 8.240 nan 0.000 0.559 170 P HA 0.183 nan 4.420 nan 0.000 0.265 170 P C -2.641 174.705 177.300 0.077 0.000 1.187 170 P CA -0.607 62.469 63.100 -0.041 0.000 0.766 170 P CB -0.191 31.468 31.700 -0.070 0.000 0.820 171 P HA -0.125 nan 4.420 nan 0.000 0.227 171 P C -0.299 177.136 177.300 0.226 0.000 1.036 171 P CA 0.989 64.188 63.100 0.164 0.000 1.080 171 P CB -0.546 31.198 31.700 0.073 0.000 1.046 172 Y N 3.107 123.403 120.300 -0.007 0.000 2.282 172 Y HA 0.284 4.720 4.550 -0.189 0.000 0.335 172 Y C 1.598 177.408 175.900 -0.149 0.000 1.335 172 Y CA -0.313 57.750 58.100 -0.063 0.000 1.529 172 Y CB 0.829 39.274 38.460 -0.026 0.000 1.429 172 Y HN 0.309 nan 8.280 nan 0.000 0.563 173 Q N -0.752 118.873 119.800 -0.291 0.000 1.858 173 Q HA 0.161 4.387 4.340 -0.189 0.000 0.190 173 Q C -1.180 174.606 176.000 -0.357 0.000 0.817 173 Q CA 0.272 55.890 55.803 -0.308 0.000 0.910 173 Q CB -0.172 28.429 28.738 -0.230 0.000 1.248 173 Q HN 0.559 nan 8.270 nan 0.000 0.397 174 S N -0.433 115.027 115.700 -0.399 0.000 2.648 174 S HA 0.432 4.788 4.470 -0.189 0.000 0.270 174 S C -0.100 174.344 174.600 -0.261 0.000 1.080 174 S CA 0.148 58.164 58.200 -0.305 0.000 1.159 174 S CB 1.060 64.069 63.200 -0.319 0.000 1.091 174 S HN 0.388 nan 8.310 nan 0.000 0.605 175 L N 0.552 121.633 121.223 -0.238 0.000 2.389 175 L HA 0.889 5.115 4.340 -0.189 0.000 0.249 175 L C -0.799 175.990 176.870 -0.135 0.000 1.083 175 L CA -0.844 53.871 54.840 -0.208 0.000 0.876 175 L CB 0.965 42.885 42.059 -0.233 0.000 1.489 175 L HN 0.045 nan 8.230 nan 0.000 0.412 176 A N 1.394 124.166 122.820 -0.079 0.000 2.583 176 A HA 0.218 4.425 4.320 -0.189 0.000 0.231 176 A C -0.056 177.530 177.584 0.004 0.000 1.065 176 A CA 0.424 52.458 52.037 -0.006 0.000 0.760 176 A CB -0.185 18.853 19.000 0.064 0.000 1.001 176 A HN 0.722 nan 8.150 nan 0.000 0.509 177 R N 1.299 121.796 120.500 -0.005 0.000 2.207 177 R HA 0.362 4.588 4.340 -0.189 0.000 0.334 177 R C -1.105 175.260 176.300 0.109 0.000 1.013 177 R CA -0.127 55.947 56.100 -0.044 0.000 0.858 177 R CB 0.631 30.712 30.300 -0.365 0.000 1.094 177 R HN 0.667 nan 8.270 nan 0.000 0.457 178 E N 4.097 124.368 120.200 0.119 0.000 2.155 178 E HA 0.150 4.386 4.350 -0.189 0.000 0.264 178 E C -0.754 175.899 176.600 0.088 0.000 0.886 178 E CA -0.979 55.486 56.400 0.109 0.000 0.752 178 E CB 1.742 31.500 29.700 0.097 0.000 1.133 178 E HN 0.556 nan 8.360 nan 0.000 0.414 179 Q N 1.159 120.962 119.800 0.005 0.000 2.454 179 Q HA 0.308 4.534 4.340 -0.189 0.000 0.247 179 Q C 0.124 176.100 176.000 -0.041 0.000 1.028 179 Q CA 0.245 55.999 55.803 -0.083 0.000 0.910 179 Q CB 0.611 29.096 28.738 -0.422 0.000 1.276 179 Q HN 0.473 nan 8.270 nan 0.000 0.489 180 I N 1.052 121.584 120.570 -0.062 0.000 2.577 180 I HA 0.277 4.333 4.170 -0.189 0.000 0.305 180 I C -0.098 175.995 176.117 -0.040 0.000 0.986 180 I CA -0.882 60.388 61.300 -0.050 0.000 1.189 180 I CB 1.338 39.286 38.000 -0.087 0.000 1.355 180 I HN 0.455 nan 8.210 nan 0.000 0.476 181 N N 3.194 121.891 118.700 -0.006 0.000 2.444 181 N HA 0.404 5.030 4.740 -0.189 0.000 0.262 181 N C -0.088 175.437 175.510 0.027 0.000 0.974 181 N CA -0.433 52.632 53.050 0.025 0.000 0.933 181 N CB 1.817 40.334 38.487 0.050 0.000 1.137 181 N HN 0.705 nan 8.380 nan 0.000 0.498 182 A N 2.645 125.478 122.820 0.021 0.000 2.302 182 A HA 0.279 4.485 4.320 -0.189 0.000 0.219 182 A C 0.367 178.048 177.584 0.160 0.000 1.243 182 A CA 0.110 52.178 52.037 0.051 0.000 0.856 182 A CB -0.498 18.475 19.000 -0.045 0.000 0.893 182 A HN 0.501 nan 8.150 nan 0.000 0.491 183 V N -3.997 116.017 119.914 0.166 0.000 3.158 183 V HA 0.763 4.769 4.120 -0.189 0.000 0.311 183 V C 0.024 176.212 176.094 0.157 0.000 1.181 183 V CA -0.367 62.039 62.300 0.177 0.000 1.054 183 V CB 0.978 32.915 31.823 0.189 0.000 1.085 183 V HN 0.332 nan 8.190 nan 0.000 0.446 184 T N -1.136 113.528 114.554 0.183 0.000 2.814 184 T HA 0.242 4.478 4.350 -0.189 0.000 0.297 184 T C 1.018 175.814 174.700 0.159 0.000 0.956 184 T CA 0.438 62.672 62.100 0.224 0.000 1.123 184 T CB 0.854 69.930 68.868 0.347 0.000 0.902 184 T HN 0.832 nan 8.240 nan 0.000 0.528 185 S N 2.044 117.750 115.700 0.009 0.000 2.493 185 S HA 0.032 4.389 4.470 -0.189 0.000 0.243 185 S C 0.304 174.768 174.600 -0.226 0.000 0.991 185 S CA 0.571 58.672 58.200 -0.165 0.000 0.957 185 S CB -0.645 62.363 63.200 -0.320 0.000 0.756 185 S HN 0.706 nan 8.310 nan 0.000 0.521 186 F N 0.969 121.002 119.950 0.137 0.000 2.389 186 F HA 0.296 4.709 4.527 -0.191 0.000 0.337 186 F C 0.551 176.471 175.800 0.199 0.000 1.112 186 F CA -0.779 57.324 58.000 0.171 0.000 1.192 186 F CB 0.436 39.537 39.000 0.169 0.000 1.185 186 F HN -0.009 nan 8.300 nan 0.000 0.552 187 L N 4.283 125.761 121.223 0.424 0.000 2.385 187 L HA 0.176 4.403 4.340 -0.189 0.000 0.285 187 L C -0.437 176.640 176.870 0.345 0.000 1.125 187 L CA 0.072 55.136 54.840 0.373 0.000 0.890 187 L CB -0.272 42.056 42.059 0.449 0.000 1.251 187 L HN 0.836 nan 8.230 nan 0.000 0.445 188 D N 2.469 123.042 120.400 0.289 0.000 2.563 188 D HA 0.171 4.698 4.640 -0.189 0.000 0.256 188 D C 0.628 177.065 176.300 0.229 0.000 1.400 188 D CA 0.342 54.489 54.000 0.244 0.000 0.800 188 D CB 0.531 41.471 40.800 0.233 0.000 1.145 188 D HN 0.442 nan 8.370 nan 0.000 0.501 189 A N 0.557 123.494 122.820 0.195 0.000 3.201 189 A HA -0.282 3.924 4.320 -0.189 0.000 0.260 189 A C 1.904 179.568 177.584 0.133 0.000 1.222 189 A CA 1.431 53.555 52.037 0.145 0.000 1.124 189 A CB -2.661 16.478 19.000 0.231 0.000 1.155 189 A HN 0.867 nan 8.150 nan 0.000 0.924 190 S N 0.130 115.932 115.700 0.170 0.000 2.441 190 S HA -0.250 4.107 4.470 -0.189 0.000 0.242 190 S C 1.786 176.435 174.600 0.082 0.000 1.018 190 S CA 1.737 60.030 58.200 0.156 0.000 0.988 190 S CB -1.173 62.124 63.200 0.163 0.000 0.778 190 S HN 1.931 nan 8.310 nan 0.000 0.498 191 L N -0.844 120.408 121.223 0.049 0.000 2.275 191 L HA 0.128 4.354 4.340 -0.189 0.000 0.215 191 L C 2.054 178.940 176.870 0.027 0.000 1.119 191 L CA 0.914 55.783 54.840 0.048 0.000 0.790 191 L CB -0.370 41.712 42.059 0.037 0.000 0.919 191 L HN 0.204 nan 8.230 nan 0.000 0.443 192 V N -0.728 119.099 119.914 -0.146 0.000 2.492 192 V HA -0.082 3.924 4.120 -0.189 0.000 0.241 192 V C 2.045 177.907 176.094 -0.387 0.000 1.041 192 V CA 1.267 63.355 62.300 -0.353 0.000 1.057 192 V CB -0.386 30.965 31.823 -0.786 0.000 0.711 192 V HN 0.395 nan 8.190 nan 0.000 0.468 193 Y N 0.560 120.851 120.300 -0.014 0.000 2.448 193 Y HA 0.495 4.925 4.550 -0.200 0.000 0.289 193 Y C 1.312 177.214 175.900 0.003 0.000 1.114 193 Y CA 0.658 58.754 58.100 -0.006 0.000 1.235 193 Y CB 0.358 38.825 38.460 0.012 0.000 1.045 193 Y HN 0.384 nan 8.280 nan 0.000 0.554 194 G N -0.756 108.124 108.800 0.134 0.000 2.392 194 G HA2 0.018 3.864 3.960 -0.189 0.000 0.677 194 G HA3 0.018 3.864 3.960 -0.189 0.000 0.677 194 G C -0.135 174.837 174.900 0.120 0.000 1.334 194 G CA -0.231 44.922 45.100 0.088 0.000 0.961 194 G HN -0.108 nan 8.290 nan 0.000 0.616 195 S N -0.216 115.556 115.700 0.119 0.000 2.820 195 S HA 0.315 4.672 4.470 -0.189 0.000 0.265 195 S C 0.128 174.802 174.600 0.123 0.000 1.043 195 S CA 0.310 58.590 58.200 0.133 0.000 1.245 195 S CB 0.534 63.827 63.200 0.155 0.000 1.187 195 S HN 0.606 nan 8.310 nan 0.000 0.673 196 E N 1.483 121.754 120.200 0.117 0.000 2.317 196 E HA 0.415 4.651 4.350 -0.189 0.000 0.270 196 E C -2.911 173.739 176.600 0.084 0.000 0.885 196 E CA -2.293 54.168 56.400 0.101 0.000 0.760 196 E CB 1.701 31.474 29.700 0.121 0.000 1.227 196 E HN -0.056 nan 8.360 nan 0.000 0.434 200 A N 0.733 123.586 122.820 0.055 0.000 1.859 200 A HA -0.283 3.923 4.320 -0.189 0.000 0.218 200 A C 2.224 179.813 177.584 0.009 0.000 1.209 200 A CA 3.258 55.336 52.037 0.068 0.000 0.639 200 A CB -1.334 17.719 19.000 0.089 0.000 0.835 200 A HN 0.945 nan 8.150 nan 0.000 0.450 201 S N -0.924 114.761 115.700 -0.026 0.000 2.607 201 S HA -0.056 4.300 4.470 -0.189 0.000 0.224 201 S C 1.797 176.369 174.600 -0.047 0.000 0.969 201 S CA 1.004 59.160 58.200 -0.075 0.000 0.927 201 S CB -0.340 62.818 63.200 -0.071 0.000 0.772 201 S HN 0.629 nan 8.310 nan 0.000 0.533 202 R N -0.327 120.162 120.500 -0.017 0.000 2.161 202 R HA 0.209 4.436 4.340 -0.189 0.000 0.213 202 R C 1.350 177.639 176.300 -0.018 0.000 1.055 202 R CA 0.406 56.502 56.100 -0.006 0.000 0.996 202 R CB -0.203 30.109 30.300 0.019 0.000 0.901 202 R HN 0.360 nan 8.270 nan 0.000 0.456 203 L N 1.065 122.269 121.223 -0.030 0.000 2.376 203 L HA 0.100 4.327 4.340 -0.189 0.000 0.219 203 L C 0.669 177.504 176.870 -0.057 0.000 1.133 203 L CA 1.165 55.979 54.840 -0.043 0.000 0.816 203 L CB -0.571 41.468 42.059 -0.034 0.000 0.933 203 L HN 0.076 nan 8.230 nan 0.000 0.449 204 R N -0.004 120.444 120.500 -0.086 0.000 2.528 204 R HA 0.157 4.383 4.340 -0.189 0.000 0.271 204 R C 0.101 176.355 176.300 -0.077 0.000 1.056 204 R CA -0.510 55.511 56.100 -0.132 0.000 1.117 204 R CB 0.480 30.621 30.300 -0.264 0.000 1.085 204 R HN -0.123 nan 8.270 nan 0.000 0.530 205 N N 2.654 121.317 118.700 -0.062 0.000 2.949 205 N HA 0.100 4.726 4.740 -0.189 0.000 0.243 205 N C 0.366 175.853 175.510 -0.038 0.000 1.113 205 N CA -0.108 52.928 53.050 -0.023 0.000 0.980 205 N CB 0.307 38.802 38.487 0.013 0.000 1.256 205 N HN 0.500 nan 8.380 nan 0.000 0.508 206 L N 0.247 121.442 121.223 -0.047 0.000 2.270 206 L HA 0.108 4.335 4.340 -0.189 0.000 0.210 206 L C 2.115 178.973 176.870 -0.019 0.000 1.104 206 L CA 0.227 55.040 54.840 -0.045 0.000 0.804 206 L CB -0.359 41.669 42.059 -0.051 0.000 0.937 206 L HN 0.236 nan 8.230 nan 0.000 0.450 207 S N -0.169 115.527 115.700 -0.008 0.000 2.372 207 S HA -0.173 4.183 4.470 -0.189 0.000 0.227 207 S C 1.309 175.914 174.600 0.008 0.000 1.044 207 S CA 1.648 59.851 58.200 0.004 0.000 1.050 207 S CB -0.217 62.990 63.200 0.013 0.000 0.901 207 S HN 0.634 nan 8.310 nan 0.000 0.447 208 S N 0.718 116.424 115.700 0.010 0.000 2.745 208 S HA 0.467 4.823 4.470 -0.189 0.000 0.292 208 S C -2.473 172.135 174.600 0.013 0.000 1.133 208 S CA -1.256 56.953 58.200 0.015 0.000 0.998 208 S CB 1.642 64.855 63.200 0.021 0.000 1.087 208 S HN 0.135 nan 8.310 nan 0.000 0.551 209 P HA 0.343 nan 4.420 nan 0.000 0.266 209 P C 0.463 177.782 177.300 0.032 0.000 1.561 209 P CA -0.118 62.996 63.100 0.023 0.000 1.089 209 P CB -0.077 31.640 31.700 0.028 0.000 1.534 210 L N -1.224 120.017 121.223 0.029 0.000 2.307 210 L HA 0.337 4.563 4.340 -0.189 0.000 0.211 210 L C 1.624 178.518 176.870 0.040 0.000 1.099 210 L CA 1.179 56.038 54.840 0.032 0.000 0.816 210 L CB -0.626 41.445 42.059 0.021 0.000 0.952 210 L HN 0.162 nan 8.230 nan 0.000 0.455 211 G N 0.300 109.130 108.800 0.051 0.000 2.143 211 G HA2 -0.173 3.673 3.960 -0.189 0.000 0.175 211 G HA3 -0.173 3.673 3.960 -0.189 0.000 0.175 211 G C 0.013 175.021 174.900 0.180 0.000 1.004 211 G CA -0.048 45.110 45.100 0.096 0.000 0.671 211 G HN 0.186 nan 8.290 nan 0.000 0.512 212 L N -1.135 120.182 121.223 0.157 0.000 2.416 212 L HA 0.919 5.145 4.340 -0.189 0.000 0.263 212 L C 1.042 178.094 176.870 0.303 0.000 1.065 212 L CA -1.491 53.520 54.840 0.285 0.000 0.798 212 L CB 0.386 42.514 42.059 0.116 0.000 1.267 212 L HN -0.095 nan 8.230 nan 0.000 0.467 213 M N 1.097 120.884 119.600 0.311 0.000 2.288 213 M HA 0.389 4.755 4.480 -0.189 0.000 0.334 213 M C 0.212 176.536 176.300 0.040 0.000 1.150 213 M CA -0.508 54.838 55.300 0.075 0.000 1.118 213 M CB 1.157 33.749 32.600 -0.015 0.000 1.501 213 M HN 0.827 nan 8.290 nan 0.000 0.462 214 A N 2.523 125.341 122.820 -0.004 0.000 2.566 214 A HA 0.366 4.572 4.320 -0.189 0.000 0.245 214 A C 0.225 177.794 177.584 -0.026 0.000 1.056 214 A CA -0.390 51.645 52.037 -0.004 0.000 0.757 214 A CB -0.387 18.608 19.000 -0.009 0.000 0.979 214 A HN 0.782 nan 8.150 nan 0.000 0.508 215 V N 1.946 121.846 119.914 -0.024 0.000 2.975 215 V HA 0.476 4.482 4.120 -0.189 0.000 0.318 215 V C 0.511 176.536 176.094 -0.115 0.000 1.077 215 V CA -1.431 60.807 62.300 -0.103 0.000 1.000 215 V CB 1.418 33.154 31.823 -0.145 0.000 1.066 215 V HN 0.874 nan 8.190 nan 0.000 0.452 216 N N 1.648 120.215 118.700 -0.222 0.000 2.441 216 N HA 0.081 4.707 4.740 -0.189 0.000 0.251 216 N C 0.326 175.802 175.510 -0.057 0.000 1.242 216 N CA 0.139 53.066 53.050 -0.205 0.000 0.898 216 N CB 1.138 39.426 38.487 -0.332 0.000 1.100 216 N HN 0.805 nan 8.380 nan 0.000 0.443 217 Q N 1.576 121.425 119.800 0.082 0.000 2.280 217 Q HA 0.054 4.281 4.340 -0.189 0.000 0.244 217 Q C 0.603 176.761 176.000 0.264 0.000 0.847 217 Q CA 0.244 56.178 55.803 0.219 0.000 0.945 217 Q CB 0.310 29.156 28.738 0.179 0.000 1.115 217 Q HN 0.545 nan 8.270 nan 0.000 0.513 218 E N 1.228 121.588 120.200 0.267 0.000 2.216 218 E HA 0.148 4.384 4.350 -0.189 0.000 0.192 218 E C -0.117 176.677 176.600 0.324 0.000 0.988 218 E CA 0.435 57.027 56.400 0.320 0.000 0.834 218 E CB 0.508 30.505 29.700 0.496 0.000 0.772 218 E HN 0.268 nan 8.360 nan 0.000 0.479 219 A N -0.997 121.992 122.820 0.283 0.000 2.572 219 A HA 0.621 4.827 4.320 -0.189 0.000 0.295 219 A C -1.723 175.984 177.584 0.206 0.000 1.072 219 A CA -0.751 51.475 52.037 0.315 0.000 0.691 219 A CB 0.716 19.893 19.000 0.294 0.000 1.291 219 A HN 0.105 nan 8.150 nan 0.000 0.404 220 W N 0.050 121.499 121.300 0.248 0.000 2.820 220 W HA 0.616 5.161 4.660 -0.192 0.000 0.350 220 W C -0.849 175.628 176.519 -0.071 0.000 1.116 220 W CA 0.174 57.533 57.345 0.024 0.000 1.146 220 W CB 1.898 31.344 29.460 -0.023 0.000 1.433 220 W HN 0.628 nan 8.180 nan 0.000 0.561 221 D N 0.860 121.021 120.400 -0.398 0.000 2.408 221 D HA 0.299 4.825 4.640 -0.189 0.000 0.261 221 D C 0.229 176.465 176.300 -0.106 0.000 1.190 221 D CA -0.011 53.732 54.000 -0.429 0.000 0.910 221 D CB -0.278 39.975 40.800 -0.911 0.000 1.097 221 D HN 0.625 nan 8.370 nan 0.000 0.522 222 H N 1.272 120.448 119.070 0.178 0.000 1.452 222 H HA -0.259 4.183 4.556 -0.191 0.000 0.090 222 H C 1.311 176.809 175.328 0.284 0.000 0.630 222 H CA 1.273 57.466 56.048 0.242 0.000 1.901 222 H CB -0.947 29.029 29.762 0.358 0.000 2.257 222 H HN 0.433 nan 8.280 nan 0.000 0.961 223 G N 0.721 109.806 108.800 0.475 0.000 3.088 223 G HA2 0.391 4.237 3.960 -0.189 0.000 0.217 223 G HA3 0.391 4.237 3.960 -0.189 0.000 0.217 223 G C -0.137 175.015 174.900 0.420 0.000 1.159 223 G CA 0.238 45.537 45.100 0.331 0.000 0.760 223 G HN 0.239 nan 8.290 nan 0.000 0.550 224 L N 0.579 121.948 121.223 0.242 0.000 2.399 224 L HA 0.714 4.940 4.340 -0.189 0.000 0.265 224 L C 0.812 177.420 176.870 -0.437 0.000 1.089 224 L CA -0.899 53.936 54.840 -0.009 0.000 0.802 224 L CB 1.082 43.021 42.059 -0.201 0.000 1.180 224 L HN -0.017 nan 8.230 nan 0.000 0.454 225 A N 0.709 123.195 122.820 -0.557 0.000 2.332 225 A HA 0.504 4.711 4.320 -0.189 0.000 0.258 225 A C -1.004 176.118 177.584 -0.769 0.000 1.087 225 A CA 0.042 51.561 52.037 -0.863 0.000 0.802 225 A CB 0.075 18.794 19.000 -0.468 0.000 1.042 225 A HN 0.618 nan 8.150 nan 0.000 0.489 226 Y N 0.424 120.361 120.300 -0.604 0.000 2.425 226 Y HA 0.344 4.780 4.550 -0.189 0.000 0.344 226 Y C 0.298 175.922 175.900 -0.459 0.000 0.969 226 Y CA -1.153 56.659 58.100 -0.481 0.000 1.052 226 Y CB 1.566 39.781 38.460 -0.409 0.000 1.215 226 Y HN 0.471 nan 8.280 nan 0.000 0.451 227 L N 4.432 125.434 121.223 -0.368 0.000 2.529 227 L HA 0.009 4.236 4.340 -0.189 0.000 0.287 227 L C -2.283 174.476 176.870 -0.184 0.000 1.241 227 L CA -1.332 53.302 54.840 -0.343 0.000 0.857 227 L CB -0.166 41.570 42.059 -0.539 0.000 1.113 227 L HN 0.277 nan 8.230 nan 0.000 0.504 228 P HA 0.064 nan 4.420 nan 0.000 0.269 228 P C -0.362 176.920 177.300 -0.030 0.000 1.209 228 P CA -0.071 62.964 63.100 -0.109 0.000 0.776 228 P CB 0.382 32.056 31.700 -0.043 0.000 0.876 229 F N 1.338 121.344 119.950 0.094 0.000 2.440 229 F HA 0.155 4.571 4.527 -0.186 0.000 0.323 229 F C 1.478 177.305 175.800 0.044 0.000 1.192 229 F CA 0.346 58.381 58.000 0.058 0.000 1.252 229 F CB 0.012 39.018 39.000 0.010 0.000 1.214 229 F HN 0.242 nan 8.300 nan 0.000 0.578 230 N N 1.376 120.248 118.700 0.287 0.000 2.498 230 N HA 0.092 4.718 4.740 -0.189 0.000 0.287 230 N C 0.535 176.118 175.510 0.122 0.000 1.097 230 N CA -0.124 53.026 53.050 0.167 0.000 0.973 230 N CB 0.911 39.486 38.487 0.146 0.000 1.153 230 N HN 0.455 nan 8.380 nan 0.000 0.472 231 N N 1.724 120.485 118.700 0.103 0.000 2.080 231 N HA -0.081 4.545 4.740 -0.189 0.000 0.189 231 N C -0.190 175.346 175.510 0.043 0.000 1.036 231 N CA 1.087 54.179 53.050 0.069 0.000 0.846 231 N CB -0.126 38.402 38.487 0.069 0.000 1.015 231 N HN 0.567 nan 8.380 nan 0.000 0.423 232 K N 1.482 121.911 120.400 0.048 0.000 2.447 232 K HA 0.015 4.221 4.320 -0.189 0.000 0.281 232 K C -0.588 176.015 176.600 0.005 0.000 1.031 232 K CA 0.298 56.598 56.287 0.021 0.000 1.019 232 K CB 0.383 32.892 32.500 0.016 0.000 0.918 232 K HN -0.090 nan 8.250 nan 0.000 0.476 233 K N 5.329 125.725 120.400 -0.006 0.000 2.206 233 K HA 0.330 4.537 4.320 -0.189 0.000 0.264 233 K C -2.303 174.284 176.600 -0.022 0.000 0.967 233 K CA -1.897 54.383 56.287 -0.012 0.000 0.844 233 K CB 1.544 34.038 32.500 -0.011 0.000 1.099 233 K HN 0.621 nan 8.250 nan 0.000 0.441 234 P HA 0.056 nan 4.420 nan 0.000 0.276 234 P C -0.608 176.672 177.300 -0.033 0.000 1.235 234 P CA -0.213 62.871 63.100 -0.027 0.000 0.772 234 P CB 0.901 32.569 31.700 -0.053 0.000 0.871 235 S N 3.647 119.344 115.700 -0.005 0.000 2.474 235 S HA 0.453 4.809 4.470 -0.189 0.000 0.321 235 S C -1.781 172.832 174.600 0.022 0.000 1.080 235 S CA -1.635 56.565 58.200 0.001 0.000 1.106 235 S CB 1.209 64.412 63.200 0.005 0.000 0.984 235 S HN 0.148 nan 8.310 nan 0.000 0.464 236 P HA 0.054 nan 4.420 nan 0.000 0.222 236 P C 0.951 178.305 177.300 0.090 0.000 1.147 236 P CA 0.694 63.774 63.100 -0.034 0.000 0.790 236 P CB -0.136 31.342 31.700 -0.369 0.000 0.780 237 c N -0.877 117.800 118.600 0.128 0.000 2.522 237 c HA 0.070 4.527 4.570 -0.189 0.000 0.271 237 c C 2.401 176.564 174.090 0.121 0.000 1.425 237 c CA 0.376 56.801 56.329 0.159 0.000 1.751 237 c CB -1.676 40.900 42.510 0.109 0.000 1.775 237 c HN 0.331 nan 8.230 nan 0.000 0.557 238 E N -0.482 119.772 120.200 0.090 0.000 2.216 238 E HA 0.020 4.257 4.350 -0.189 0.000 0.192 238 E C 1.599 178.247 176.600 0.079 0.000 0.973 238 E CA 0.328 56.757 56.400 0.048 0.000 0.851 238 E CB -0.033 29.674 29.700 0.012 0.000 0.804 238 E HN 0.666 nan 8.360 nan 0.000 0.477 239 F N 1.932 121.861 119.950 -0.034 0.000 2.259 239 F HA -0.139 4.274 4.527 -0.190 0.000 0.298 239 F C 2.031 177.796 175.800 -0.058 0.000 1.088 239 F CA 0.866 58.842 58.000 -0.040 0.000 1.358 239 F CB 0.088 39.078 39.000 -0.017 0.000 1.040 239 F HN 0.045 nan 8.300 nan 0.000 0.505 240 I N -0.976 119.670 120.570 0.127 0.000 2.202 240 I HA -0.144 3.913 4.170 -0.189 0.000 0.242 240 I C 0.110 176.235 176.117 0.013 0.000 1.091 240 I CA 1.471 62.816 61.300 0.075 0.000 1.368 240 I CB -1.225 36.855 38.000 0.133 0.000 1.058 240 I HN 0.126 nan 8.210 nan 0.000 0.410 241 N N 1.895 120.602 118.700 0.012 0.000 2.524 241 N HA 0.188 4.814 4.740 -0.189 0.000 0.261 241 N C 0.745 176.149 175.510 -0.176 0.000 0.998 241 N CA 0.284 53.247 53.050 -0.145 0.000 0.915 241 N CB 1.221 39.483 38.487 -0.376 0.000 1.187 241 N HN 0.293 nan 8.380 nan 0.000 0.507 242 T N -0.692 113.744 114.554 -0.197 0.000 2.995 242 T HA -0.064 4.172 4.350 -0.189 0.000 0.269 242 T C 1.460 176.057 174.700 -0.172 0.000 1.091 242 T CA 1.177 63.171 62.100 -0.176 0.000 1.128 242 T CB -0.172 68.580 68.868 -0.194 0.000 0.891 242 T HN 0.328 nan 8.240 nan 0.000 0.492 243 T N 2.286 116.718 114.554 -0.204 0.000 2.701 243 T HA 0.157 4.393 4.350 -0.189 0.000 0.263 243 T C 2.483 177.045 174.700 -0.230 0.000 1.040 243 T CA 1.191 63.169 62.100 -0.203 0.000 1.147 243 T CB -0.773 67.964 68.868 -0.219 0.000 0.865 243 T HN 0.562 nan 8.240 nan 0.000 0.426 244 A N 1.278 123.899 122.820 -0.333 0.000 2.070 244 A HA -0.042 4.164 4.320 -0.189 0.000 0.220 244 A C 1.066 178.527 177.584 -0.204 0.000 1.159 244 A CA 0.627 52.460 52.037 -0.340 0.000 0.656 244 A CB -0.469 18.157 19.000 -0.623 0.000 0.800 244 A HN 0.528 nan 8.150 nan 0.000 0.453 245 R N -1.323 119.074 120.500 -0.172 0.000 3.184 245 R HA -0.153 4.073 4.340 -0.189 0.000 0.242 245 R C -0.941 175.271 176.300 -0.146 0.000 0.907 245 R CA 0.758 56.778 56.100 -0.133 0.000 0.618 245 R CB -2.436 27.789 30.300 -0.126 0.000 1.016 245 R HN 0.288 nan 8.270 nan 0.000 0.469 246 V N 1.639 121.491 119.914 -0.104 0.000 2.370 246 V HA 0.302 4.308 4.120 -0.189 0.000 0.279 246 V C -1.352 174.658 176.094 -0.140 0.000 1.029 246 V CA -1.756 60.462 62.300 -0.137 0.000 0.870 246 V CB 1.713 33.547 31.823 0.018 0.000 0.984 246 V HN 0.138 nan 8.190 nan 0.000 0.451 247 P HA 0.311 nan 4.420 nan 0.000 0.279 247 P C -0.358 176.881 177.300 -0.101 0.000 1.282 247 P CA -0.632 62.369 63.100 -0.165 0.000 0.788 247 P CB 0.670 32.235 31.700 -0.226 0.000 1.139 248 c N -0.713 117.876 118.600 -0.018 0.000 2.500 248 c HA 0.416 4.872 4.570 -0.189 0.000 0.367 248 c C 0.892 174.992 174.090 0.016 0.000 1.283 248 c CA -0.110 56.212 56.329 -0.012 0.000 2.456 248 c CB -1.078 41.503 42.510 0.118 0.000 2.457 248 c HN 0.374 nan 8.230 nan 0.000 0.632 249 F N 0.764 120.768 119.950 0.091 0.000 2.399 249 F HA 0.498 4.914 4.527 -0.184 0.000 0.313 249 F C 0.291 176.068 175.800 -0.039 0.000 1.202 249 F CA -0.475 57.528 58.000 0.005 0.000 1.192 249 F CB 0.294 39.234 39.000 -0.100 0.000 1.256 249 F HN 0.223 nan 8.300 nan 0.000 0.558 250 L N 1.621 122.941 121.223 0.163 0.000 2.319 250 L HA 0.772 4.999 4.340 -0.189 0.000 0.281 250 L C -0.664 176.125 176.870 -0.134 0.000 1.005 250 L CA -0.133 54.705 54.840 -0.003 0.000 0.828 250 L CB 0.605 42.680 42.059 0.026 0.000 1.227 250 L HN 0.670 nan 8.230 nan 0.000 0.415 251 A N 2.938 125.597 122.820 -0.268 0.000 2.564 251 A HA 0.660 4.867 4.320 -0.189 0.000 0.288 251 A C 0.875 178.244 177.584 -0.357 0.000 1.164 251 A CA -0.125 51.723 52.037 -0.315 0.000 0.712 251 A CB 0.706 19.426 19.000 -0.466 0.000 1.303 251 A HN 0.817 nan 8.150 nan 0.000 0.418 252 G N -0.777 107.878 108.800 -0.242 0.000 2.485 252 G HA2 0.020 3.867 3.960 -0.189 0.000 0.221 252 G HA3 0.020 3.867 3.960 -0.189 0.000 0.221 252 G C 0.289 175.030 174.900 -0.264 0.000 1.115 252 G CA 1.632 46.617 45.100 -0.191 0.000 0.751 252 G HN 0.862 nan 8.290 nan 0.000 0.567 253 D N -2.364 117.862 120.400 -0.290 0.000 2.256 253 D HA 0.461 4.987 4.640 -0.189 0.000 0.246 253 D C 0.658 176.673 176.300 -0.474 0.000 1.042 253 D CA -0.881 52.942 54.000 -0.294 0.000 0.841 253 D CB 1.110 41.849 40.800 -0.103 0.000 1.223 253 D HN -0.045 nan 8.370 nan 0.000 0.470 254 F N 1.310 121.126 119.950 -0.222 0.000 2.293 254 F HA 0.050 4.465 4.527 -0.186 0.000 0.300 254 F C 1.935 177.593 175.800 -0.238 0.000 1.086 254 F CA 0.625 58.505 58.000 -0.200 0.000 1.375 254 F CB 0.056 39.002 39.000 -0.090 0.000 1.045 254 F HN 0.291 nan 8.300 nan 0.000 0.516 255 R N 0.220 120.557 120.500 -0.272 0.000 2.319 255 R HA 0.184 4.411 4.340 -0.189 0.000 0.204 255 R C 2.089 178.349 176.300 -0.066 0.000 0.954 255 R CA 0.453 56.439 56.100 -0.190 0.000 1.066 255 R CB -0.498 29.546 30.300 -0.426 0.000 0.991 255 R HN 0.177 nan 8.270 nan 0.000 0.486 256 A N 0.940 123.679 122.820 -0.135 0.000 1.940 256 A HA -0.221 3.985 4.320 -0.189 0.000 0.221 256 A C 1.753 179.323 177.584 -0.024 0.000 1.190 256 A CA 1.976 53.892 52.037 -0.202 0.000 0.647 256 A CB -0.260 18.382 19.000 -0.595 0.000 0.821 256 A HN 0.276 nan 8.150 nan 0.000 0.457 257 S N -0.653 115.057 115.700 0.018 0.000 2.622 257 S HA 0.102 4.458 4.470 -0.189 0.000 0.236 257 S C 1.311 175.780 174.600 -0.218 0.000 0.956 257 S CA 0.181 58.404 58.200 0.038 0.000 0.971 257 S CB 0.171 63.461 63.200 0.150 0.000 0.782 257 S HN 0.643 nan 8.310 nan 0.000 0.468 258 E N 1.953 121.933 120.200 -0.367 0.000 2.048 258 E HA -0.240 3.996 4.350 -0.189 0.000 0.202 258 E C 0.194 176.439 176.600 -0.591 0.000 1.021 258 E CA 1.556 57.464 56.400 -0.820 0.000 0.825 258 E CB 0.133 29.605 29.700 -0.379 0.000 0.756 258 E HN 0.678 nan 8.360 nan 0.000 0.454 259 Q N -1.655 118.028 119.800 -0.197 0.000 2.456 259 Q HA 0.305 4.531 4.340 -0.189 0.000 0.283 259 Q C 0.526 176.506 176.000 -0.035 0.000 1.084 259 Q CA -0.478 55.296 55.803 -0.048 0.000 0.801 259 Q CB 0.761 29.537 28.738 0.064 0.000 1.434 259 Q HN -0.000 nan 8.270 nan 0.000 0.419 260 I N 0.522 121.064 120.570 -0.046 0.000 2.290 260 I HA -0.252 3.805 4.170 -0.189 0.000 0.253 260 I C 1.018 177.128 176.117 -0.011 0.000 1.112 260 I CA 1.562 62.837 61.300 -0.041 0.000 1.377 260 I CB -0.135 37.797 38.000 -0.113 0.000 1.060 260 I HN 0.824 nan 8.210 nan 0.000 0.428 261 L N -1.070 120.145 121.223 -0.013 0.000 2.240 261 L HA -0.062 4.164 4.340 -0.189 0.000 0.211 261 L C 2.049 178.932 176.870 0.022 0.000 1.106 261 L CA 1.277 56.120 54.840 0.005 0.000 0.793 261 L CB -0.913 41.149 42.059 0.005 0.000 0.927 261 L HN 0.325 nan 8.230 nan 0.000 0.446 262 L N -0.875 120.359 121.223 0.018 0.000 2.168 262 L HA 0.140 4.366 4.340 -0.189 0.000 0.203 262 L C 2.472 179.409 176.870 0.111 0.000 1.078 262 L CA 1.610 56.471 54.840 0.034 0.000 0.780 262 L CB -0.726 41.339 42.059 0.010 0.000 0.939 262 L HN 0.078 nan 8.230 nan 0.000 0.451 263 A N -0.630 122.247 122.820 0.096 0.000 1.883 263 A HA -0.218 3.988 4.320 -0.189 0.000 0.217 263 A C 2.235 179.824 177.584 0.009 0.000 1.186 263 A CA 2.527 54.625 52.037 0.100 0.000 0.624 263 A CB -1.395 17.750 19.000 0.241 0.000 0.822 263 A HN 0.530 nan 8.150 nan 0.000 0.444 264 T N 0.446 115.015 114.554 0.025 0.000 2.622 264 T HA -0.113 4.123 4.350 -0.189 0.000 0.266 264 T C 2.264 176.973 174.700 0.016 0.000 1.047 264 T CA 2.112 64.214 62.100 0.003 0.000 1.159 264 T CB -0.705 68.173 68.868 0.017 0.000 0.863 264 T HN 0.662 nan 8.240 nan 0.000 0.422 265 A N 1.553 124.408 122.820 0.057 0.000 1.892 265 A HA -0.262 3.944 4.320 -0.189 0.000 0.218 265 A C 2.150 179.739 177.584 0.009 0.000 1.188 265 A CA 1.850 53.941 52.037 0.089 0.000 0.631 265 A CB -1.088 17.976 19.000 0.106 0.000 0.822 265 A HN 0.602 nan 8.150 nan 0.000 0.447 266 H N -0.327 118.705 119.070 -0.063 0.000 2.422 266 H HA -0.095 4.349 4.556 -0.187 0.000 0.298 266 H C 2.170 177.382 175.328 -0.194 0.000 1.098 266 H CA 1.936 57.906 56.048 -0.131 0.000 1.315 266 H CB -0.221 29.441 29.762 -0.166 0.000 1.382 266 H HN 0.547 nan 8.280 nan 0.000 0.523 267 T N 1.300 115.792 114.554 -0.104 0.000 2.857 267 T HA -0.059 4.177 4.350 -0.189 0.000 0.266 267 T C 2.256 176.871 174.700 -0.142 0.000 1.048 267 T CA 0.259 62.246 62.100 -0.188 0.000 1.139 267 T CB -0.015 68.723 68.868 -0.217 0.000 0.874 267 T HN 0.111 nan 8.240 nan 0.000 0.455 268 L N 0.881 122.043 121.223 -0.102 0.000 2.083 268 L HA 0.028 4.254 4.340 -0.189 0.000 0.209 268 L C 2.383 179.165 176.870 -0.147 0.000 1.083 268 L CA 1.429 56.191 54.840 -0.130 0.000 0.752 268 L CB -1.519 40.465 42.059 -0.125 0.000 0.899 268 L HN 0.331 nan 8.230 nan 0.000 0.433 269 L N -1.042 120.114 121.223 -0.111 0.000 2.083 269 L HA -0.234 3.992 4.340 -0.189 0.000 0.209 269 L C 2.586 179.389 176.870 -0.112 0.000 1.083 269 L CA 0.715 55.492 54.840 -0.106 0.000 0.752 269 L CB -0.351 41.648 42.059 -0.100 0.000 0.899 269 L HN 0.222 nan 8.230 nan 0.000 0.433 270 L N -0.254 120.899 121.223 -0.117 0.000 2.023 270 L HA -0.147 4.079 4.340 -0.189 0.000 0.205 270 L C 2.771 179.616 176.870 -0.041 0.000 1.073 270 L CA 1.512 56.301 54.840 -0.084 0.000 0.745 270 L CB -0.332 41.651 42.059 -0.126 0.000 0.900 270 L HN 0.051 nan 8.230 nan 0.000 0.435 271 R N -0.547 119.887 120.500 -0.109 0.000 2.119 271 R HA -0.259 3.967 4.340 -0.189 0.000 0.246 271 R C 2.165 178.394 176.300 -0.118 0.000 1.146 271 R CA 1.662 57.690 56.100 -0.121 0.000 0.962 271 R CB -0.486 29.716 30.300 -0.164 0.000 0.863 271 R HN 0.352 nan 8.270 nan 0.000 0.442 272 E N 0.180 120.294 120.200 -0.143 0.000 2.204 272 E HA -0.209 4.028 4.350 -0.189 0.000 0.194 272 E C 1.697 178.224 176.600 -0.122 0.000 0.989 272 E CA 1.502 57.789 56.400 -0.188 0.000 0.824 272 E CB -0.118 29.413 29.700 -0.281 0.000 0.756 272 E HN 0.506 nan 8.360 nan 0.000 0.477 273 H N -0.637 118.377 119.070 -0.093 0.000 2.436 273 H HA 0.099 4.541 4.556 -0.190 0.000 0.294 273 H C 1.434 176.759 175.328 -0.005 0.000 1.048 273 H CA 1.768 57.814 56.048 -0.002 0.000 1.353 273 H CB 0.053 29.874 29.762 0.098 0.000 1.414 273 H HN 0.075 nan 8.280 nan 0.000 0.536 274 N N 0.259 118.875 118.700 -0.140 0.000 2.220 274 N HA -0.069 4.558 4.740 -0.189 0.000 0.182 274 N C 1.943 177.348 175.510 -0.175 0.000 1.023 274 N CA 0.929 53.883 53.050 -0.161 0.000 0.856 274 N CB -0.368 38.106 38.487 -0.023 0.000 0.997 274 N HN 0.318 nan 8.380 nan 0.000 0.429 275 R N 0.452 120.863 120.500 -0.149 0.000 2.112 275 R HA -0.122 4.105 4.340 -0.189 0.000 0.242 275 R C 1.538 177.727 176.300 -0.185 0.000 1.137 275 R CA 1.226 57.234 56.100 -0.153 0.000 0.944 275 R CB -0.369 29.832 30.300 -0.164 0.000 0.857 275 R HN 0.083 nan 8.270 nan 0.000 0.435 276 L N 0.339 121.425 121.223 -0.228 0.000 2.261 276 L HA -0.080 4.147 4.340 -0.189 0.000 0.216 276 L C 2.148 178.883 176.870 -0.224 0.000 1.114 276 L CA 1.898 56.590 54.840 -0.246 0.000 0.777 276 L CB -1.031 40.877 42.059 -0.252 0.000 0.910 276 L HN 0.339 nan 8.230 nan 0.000 0.440 277 A N -1.195 121.482 122.820 -0.240 0.000 2.178 277 A HA -0.038 4.168 4.320 -0.189 0.000 0.211 277 A C 2.249 179.769 177.584 -0.108 0.000 1.157 277 A CA 0.247 52.179 52.037 -0.174 0.000 0.780 277 A CB -0.164 18.707 19.000 -0.216 0.000 0.828 277 A HN 0.407 nan 8.150 nan 0.000 0.476 278 R N -0.508 119.926 120.500 -0.110 0.000 2.064 278 R HA 0.035 4.261 4.340 -0.189 0.000 0.221 278 R C 1.583 177.831 176.300 -0.087 0.000 1.136 278 R CA 0.914 56.967 56.100 -0.079 0.000 0.980 278 R CB -0.458 29.801 30.300 -0.069 0.000 0.876 278 R HN 0.228 nan 8.270 nan 0.000 0.437 279 E N 1.502 121.636 120.200 -0.111 0.000 2.187 279 E HA -0.154 4.083 4.350 -0.189 0.000 0.199 279 E C 1.954 178.476 176.600 -0.130 0.000 1.004 279 E CA 1.142 57.471 56.400 -0.119 0.000 0.813 279 E CB -0.217 29.393 29.700 -0.150 0.000 0.736 279 E HN 0.292 nan 8.360 nan 0.000 0.468 280 L N -0.123 121.017 121.223 -0.138 0.000 2.127 280 L HA -0.101 4.125 4.340 -0.189 0.000 0.203 280 L C 2.272 179.045 176.870 -0.161 0.000 1.080 280 L CA 1.041 55.783 54.840 -0.163 0.000 0.768 280 L CB -0.300 41.700 42.059 -0.099 0.000 0.924 280 L HN 0.076 nan 8.230 nan 0.000 0.444 281 K N 1.018 121.367 120.400 -0.085 0.000 2.026 281 K HA -0.235 3.971 4.320 -0.189 0.000 0.208 281 K C 1.985 178.542 176.600 -0.073 0.000 1.048 281 K CA 1.691 57.945 56.287 -0.056 0.000 0.929 281 K CB -0.192 32.298 32.500 -0.016 0.000 0.713 281 K HN -0.082 nan 8.250 nan 0.000 0.439 282 K N -0.240 120.117 120.400 -0.072 0.000 2.034 282 K HA -0.178 4.028 4.320 -0.189 0.000 0.214 282 K C 2.026 178.583 176.600 -0.072 0.000 1.051 282 K CA 2.110 58.360 56.287 -0.062 0.000 0.931 282 K CB -0.307 32.154 32.500 -0.065 0.000 0.715 282 K HN 0.156 nan 8.250 nan 0.000 0.446 283 L N 0.514 121.668 121.223 -0.114 0.000 2.068 283 L HA -0.077 4.149 4.340 -0.189 0.000 0.204 283 L C 0.298 177.073 176.870 -0.158 0.000 1.076 283 L CA 1.238 56.002 54.840 -0.125 0.000 0.753 283 L CB -0.067 41.903 42.059 -0.148 0.000 0.910 283 L HN 0.137 nan 8.230 nan 0.000 0.439 284 N N -0.635 117.874 118.700 -0.319 0.000 3.228 284 N HA 0.182 4.808 4.740 -0.189 0.000 0.289 284 N C -1.992 173.400 175.510 -0.197 0.000 1.419 284 N CA -1.397 51.384 53.050 -0.449 0.000 1.088 284 N CB 0.597 38.165 38.487 -1.532 0.000 1.357 284 N HN -0.005 nan 8.380 nan 0.000 0.504 285 P HA -0.223 nan 4.420 nan 0.000 0.219 285 P C 1.145 178.573 177.300 0.214 0.000 1.149 285 P CA 1.519 64.699 63.100 0.134 0.000 0.835 285 P CB 0.143 31.912 31.700 0.115 0.000 0.778 286 H N -4.417 114.689 119.070 0.059 0.000 2.497 286 H HA 0.007 4.450 4.556 -0.188 0.000 0.282 286 H C 0.430 175.925 175.328 0.279 0.000 1.003 286 H CA -0.167 55.970 56.048 0.148 0.000 1.307 286 H CB -1.391 28.464 29.762 0.155 0.000 1.437 286 H HN 0.075 nan 8.280 nan 0.000 0.544 287 W N 5.061 126.162 121.300 -0.333 0.000 2.295 287 W HA 0.028 4.568 4.660 -0.199 0.000 0.335 287 W C 1.212 177.694 176.519 -0.061 0.000 1.351 287 W CA -0.488 56.741 57.345 -0.194 0.000 1.273 287 W CB -0.071 29.273 29.460 -0.194 0.000 1.214 287 W HN 0.345 nan 8.180 nan 0.000 0.563 288 N N 1.121 119.907 118.700 0.143 0.000 2.364 288 N HA 0.203 4.830 4.740 -0.189 0.000 0.264 288 N C 1.207 176.766 175.510 0.081 0.000 1.263 288 N CA 0.246 53.350 53.050 0.091 0.000 0.959 288 N CB 0.173 38.691 38.487 0.052 0.000 1.204 288 N HN 0.446 nan 8.380 nan 0.000 0.550 289 G N 0.440 109.274 108.800 0.056 0.000 2.631 289 G HA2 -0.416 3.430 3.960 -0.189 0.000 0.219 289 G HA3 -0.416 3.430 3.960 -0.189 0.000 0.219 289 G C 1.210 176.145 174.900 0.059 0.000 1.214 289 G CA 1.651 46.780 45.100 0.048 0.000 0.785 289 G HN 0.813 nan 8.290 nan 0.000 0.596 290 E N 0.238 120.458 120.200 0.032 0.000 2.108 290 E HA -0.238 3.999 4.350 -0.189 0.000 0.203 290 E C 2.354 178.943 176.600 -0.019 0.000 1.022 290 E CA 1.952 58.376 56.400 0.039 0.000 0.823 290 E CB -0.219 29.486 29.700 0.009 0.000 0.744 290 E HN 0.343 nan 8.360 nan 0.000 0.456 291 K N -0.708 119.663 120.400 -0.048 0.000 2.148 291 K HA -0.046 4.160 4.320 -0.189 0.000 0.204 291 K C 1.500 178.095 176.600 -0.009 0.000 1.050 291 K CA 0.836 57.046 56.287 -0.129 0.000 0.942 291 K CB -0.122 32.256 32.500 -0.204 0.000 0.724 291 K HN 0.158 nan 8.250 nan 0.000 0.446 292 L N -0.300 120.989 121.223 0.110 0.000 2.446 292 L HA 0.036 4.262 4.340 -0.189 0.000 0.219 292 L C 1.811 178.724 176.870 0.072 0.000 1.116 292 L CA 1.034 55.960 54.840 0.144 0.000 0.844 292 L CB -1.039 41.093 42.059 0.122 0.000 0.970 292 L HN 0.197 nan 8.230 nan 0.000 0.457 293 Y N 0.532 120.788 120.300 -0.074 0.000 2.177 293 Y HA -0.102 4.337 4.550 -0.185 0.000 0.291 293 Y C 2.455 178.210 175.900 -0.241 0.000 1.117 293 Y CA 1.399 59.470 58.100 -0.050 0.000 1.114 293 Y CB 0.004 38.417 38.460 -0.078 0.000 1.017 293 Y HN 0.112 nan 8.280 nan 0.000 0.505 294 Q N 0.242 119.638 119.800 -0.674 0.000 2.123 294 Q HA -0.178 4.049 4.340 -0.189 0.000 0.199 294 Q C 2.090 177.573 176.000 -0.861 0.000 0.966 294 Q CA 1.698 56.785 55.803 -1.195 0.000 0.845 294 Q CB -0.251 27.239 28.738 -2.080 0.000 0.907 294 Q HN 0.540 nan 8.270 nan 0.000 0.439 295 E N 0.612 120.522 120.200 -0.483 0.000 2.208 295 E HA -0.044 4.192 4.350 -0.189 0.000 0.193 295 E C 1.682 178.320 176.600 0.064 0.000 0.988 295 E CA 0.901 57.333 56.400 0.054 0.000 0.828 295 E CB -0.001 29.905 29.700 0.344 0.000 0.763 295 E HN 0.325 nan 8.360 nan 0.000 0.478 296 A N 0.813 123.603 122.820 -0.050 0.000 1.840 296 A HA -0.148 4.059 4.320 -0.189 0.000 0.214 296 A C 2.167 179.776 177.584 0.041 0.000 1.198 296 A CA 1.588 53.608 52.037 -0.028 0.000 0.608 296 A CB -0.642 18.314 19.000 -0.073 0.000 0.839 296 A HN 0.251 nan 8.150 nan 0.000 0.443 297 R N 0.039 120.470 120.500 -0.116 0.000 2.133 297 R HA -0.259 3.967 4.340 -0.189 0.000 0.245 297 R C 2.235 178.509 176.300 -0.044 0.000 1.137 297 R CA 2.371 58.274 56.100 -0.327 0.000 0.947 297 R CB -0.410 29.199 30.300 -1.152 0.000 0.865 297 R HN 0.501 nan 8.270 nan 0.000 0.437 298 K N 0.204 120.588 120.400 -0.026 0.000 2.044 298 K HA -0.177 4.029 4.320 -0.189 0.000 0.210 298 K C 2.074 178.894 176.600 0.367 0.000 1.049 298 K CA 2.283 58.697 56.287 0.212 0.000 0.927 298 K CB -0.167 32.561 32.500 0.380 0.000 0.713 298 K HN 0.364 nan 8.250 nan 0.000 0.443 299 I N 0.598 121.341 120.570 0.288 0.000 2.353 299 I HA -0.222 3.834 4.170 -0.189 0.000 0.248 299 I C 2.328 178.540 176.117 0.159 0.000 1.119 299 I CA 0.332 61.752 61.300 0.199 0.000 1.417 299 I CB -0.289 37.667 38.000 -0.074 0.000 1.078 299 I HN 0.163 nan 8.210 nan 0.000 0.421 300 L N 1.756 123.084 121.223 0.174 0.000 2.017 300 L HA -0.065 4.161 4.340 -0.189 0.000 0.208 300 L C 2.395 179.445 176.870 0.299 0.000 1.073 300 L CA 2.203 57.184 54.840 0.234 0.000 0.745 300 L CB -1.197 41.039 42.059 0.295 0.000 0.894 300 L HN 0.182 nan 8.230 nan 0.000 0.432 301 G N -1.218 107.744 108.800 0.271 0.000 2.421 301 G HA2 -0.250 3.597 3.960 -0.189 0.000 0.216 301 G HA3 -0.250 3.597 3.960 -0.189 0.000 0.216 301 G C 1.622 176.615 174.900 0.154 0.000 1.171 301 G CA 0.867 46.104 45.100 0.228 0.000 0.775 301 G HN 0.637 nan 8.290 nan 0.000 0.543 302 A N 0.608 123.521 122.820 0.155 0.000 1.883 302 A HA -0.026 4.180 4.320 -0.189 0.000 0.217 302 A C 2.183 179.643 177.584 -0.207 0.000 1.186 302 A CA 1.805 53.820 52.037 -0.036 0.000 0.624 302 A CB -0.652 18.410 19.000 0.104 0.000 0.822 302 A HN 0.487 nan 8.150 nan 0.000 0.444 303 F N 0.813 120.670 119.950 -0.154 0.000 2.069 303 F HA -0.192 4.204 4.527 -0.218 0.000 0.298 303 F C 1.931 177.734 175.800 0.005 0.000 1.113 303 F CA 1.918 59.833 58.000 -0.141 0.000 1.214 303 F CB -0.364 38.582 39.000 -0.091 0.000 0.978 303 F HN 0.189 nan 8.300 nan 0.000 0.474 304 I N 0.279 120.825 120.570 -0.041 0.000 2.454 304 I HA -0.297 3.759 4.170 -0.189 0.000 0.254 304 I C 2.313 178.520 176.117 0.149 0.000 1.156 304 I CA 1.237 62.592 61.300 0.091 0.000 1.433 304 I CB -0.623 37.516 38.000 0.232 0.000 1.082 304 I HN 0.356 nan 8.210 nan 0.000 0.432 305 Q N 0.590 120.401 119.800 0.019 0.000 2.079 305 Q HA -0.153 4.073 4.340 -0.189 0.000 0.200 305 Q C 2.372 178.436 176.000 0.107 0.000 0.974 305 Q CA 1.414 57.247 55.803 0.050 0.000 0.840 305 Q CB -0.070 28.470 28.738 -0.330 0.000 0.898 305 Q HN 0.524 nan 8.270 nan 0.000 0.430 306 I N 0.711 121.166 120.570 -0.193 0.000 2.252 306 I HA -0.241 3.815 4.170 -0.189 0.000 0.245 306 I C 2.133 178.269 176.117 0.032 0.000 1.102 306 I CA 0.707 61.943 61.300 -0.107 0.000 1.385 306 I CB -0.217 37.525 38.000 -0.431 0.000 1.064 306 I HN 0.187 nan 8.210 nan 0.000 0.414 307 I N 0.466 120.963 120.570 -0.121 0.000 2.179 307 I HA -0.243 3.814 4.170 -0.189 0.000 0.242 307 I C 2.545 178.819 176.117 0.262 0.000 1.088 307 I CA 1.768 63.010 61.300 -0.097 0.000 1.357 307 I CB -1.735 35.939 38.000 -0.544 0.000 1.051 307 I HN 0.256 nan 8.210 nan 0.000 0.409 308 T N 1.179 116.076 114.554 0.571 0.000 2.674 308 T HA -0.129 4.107 4.350 -0.189 0.000 0.265 308 T C 1.720 176.733 174.700 0.522 0.000 1.039 308 T CA 1.531 64.097 62.100 0.777 0.000 1.150 308 T CB -0.321 69.023 68.868 0.794 0.000 0.864 308 T HN 0.089 nan 8.240 nan 0.000 0.427 309 F N 0.487 120.629 119.950 0.320 0.000 2.569 309 F HA 0.293 4.706 4.527 -0.191 0.000 0.295 309 F C 2.500 178.438 175.800 0.230 0.000 1.115 309 F CA 0.175 58.340 58.000 0.275 0.000 1.450 309 F CB -0.085 39.157 39.000 0.404 0.000 1.107 309 F HN -0.084 nan 8.300 nan 0.000 0.563 310 R N -0.011 120.713 120.500 0.374 0.000 2.206 310 R HA 0.017 4.243 4.340 -0.189 0.000 0.198 310 R C 0.609 177.016 176.300 0.179 0.000 0.986 310 R CA 1.092 57.343 56.100 0.252 0.000 1.029 310 R CB 0.070 30.495 30.300 0.209 0.000 0.966 310 R HN 0.178 nan 8.270 nan 0.000 0.487 311 D N -1.582 118.947 120.400 0.214 0.000 2.482 311 D HA -0.040 4.487 4.640 -0.189 0.000 0.251 311 D C 1.220 177.722 176.300 0.337 0.000 1.073 311 D CA 0.293 54.443 54.000 0.249 0.000 0.892 311 D CB -0.140 40.814 40.800 0.257 0.000 1.202 311 D HN 0.085 nan 8.370 nan 0.000 0.496 312 Y N 1.869 122.262 120.300 0.155 0.000 2.230 312 Y HA 0.164 4.600 4.550 -0.190 0.000 0.294 312 Y C 2.114 178.013 175.900 -0.002 0.000 1.120 312 Y CA 0.846 58.954 58.100 0.012 0.000 1.129 312 Y CB -0.305 38.202 38.460 0.078 0.000 1.040 312 Y HN -0.223 nan 8.280 nan 0.000 0.519 313 L N 0.399 121.546 121.223 -0.127 0.000 2.046 313 L HA -0.151 4.076 4.340 -0.189 0.000 0.208 313 L C -0.617 176.113 176.870 -0.234 0.000 1.077 313 L CA 1.334 55.963 54.840 -0.352 0.000 0.747 313 L CB -1.708 40.051 42.059 -0.500 0.000 0.896 313 L HN 0.195 nan 8.230 nan 0.000 0.432 314 P HA -0.150 nan 4.420 nan 0.000 0.220 314 P C 1.624 178.861 177.300 -0.103 0.000 1.148 314 P CA 1.284 64.340 63.100 -0.074 0.000 0.803 314 P CB -0.027 31.663 31.700 -0.016 0.000 0.782 315 I N -5.695 114.799 120.570 -0.126 0.000 3.578 315 I HA 0.032 4.088 4.170 -0.189 0.000 0.295 315 I C 1.327 177.347 176.117 -0.162 0.000 1.280 315 I CA 0.517 61.725 61.300 -0.153 0.000 1.347 315 I CB -0.215 37.679 38.000 -0.176 0.000 1.051 315 I HN -0.250 nan 8.210 nan 0.000 0.460 316 V N 0.510 120.286 119.914 -0.230 0.000 2.521 316 V HA -0.018 3.989 4.120 -0.189 0.000 0.239 316 V C 2.254 178.211 176.094 -0.229 0.000 1.053 316 V CA 0.868 63.027 62.300 -0.234 0.000 1.073 316 V CB -0.127 31.438 31.823 -0.430 0.000 0.746 316 V HN 0.287 nan 8.190 nan 0.000 0.476 317 L N 0.599 121.694 121.223 -0.213 0.000 2.083 317 L HA 0.164 4.390 4.340 -0.189 0.000 0.209 317 L C 1.745 178.571 176.870 -0.074 0.000 1.083 317 L CA 1.961 56.724 54.840 -0.128 0.000 0.752 317 L CB -1.554 40.453 42.059 -0.086 0.000 0.899 317 L HN 0.533 nan 8.230 nan 0.000 0.433 318 G N -0.713 108.040 108.800 -0.080 0.000 2.596 318 G HA2 -0.448 3.399 3.960 -0.189 0.000 0.295 318 G HA3 -0.448 3.399 3.960 -0.189 0.000 0.295 318 G C 1.151 176.040 174.900 -0.019 0.000 1.240 318 G CA 1.720 46.788 45.100 -0.054 0.000 0.985 318 G HN 0.527 nan 8.290 nan 0.000 0.555 319 S N -0.284 115.410 115.700 -0.009 0.000 2.387 319 S HA -0.144 4.212 4.470 -0.189 0.000 0.230 319 S C 1.729 176.349 174.600 0.033 0.000 1.035 319 S CA 2.318 60.522 58.200 0.006 0.000 1.014 319 S CB -0.276 62.926 63.200 0.004 0.000 0.836 319 S HN 0.653 nan 8.310 nan 0.000 0.466 320 E N 0.649 120.889 120.200 0.067 0.000 2.515 320 E HA 0.034 4.270 4.350 -0.189 0.000 0.201 320 E C 1.553 178.280 176.600 0.212 0.000 1.071 320 E CA 0.494 56.994 56.400 0.167 0.000 0.880 320 E CB -0.498 29.349 29.700 0.245 0.000 0.828 320 E HN 0.668 nan 8.360 nan 0.000 0.540 321 M N 0.682 120.345 119.600 0.104 0.000 2.080 321 M HA -0.191 4.176 4.480 -0.189 0.000 0.260 321 M C 1.894 178.257 176.300 0.106 0.000 1.068 321 M CA 1.774 57.129 55.300 0.093 0.000 1.109 321 M CB -0.105 32.508 32.600 0.022 0.000 1.342 321 M HN -0.054 nan 8.290 nan 0.000 0.405 322 Q N -0.539 119.296 119.800 0.059 0.000 2.123 322 Q HA -0.177 4.049 4.340 -0.189 0.000 0.199 322 Q C 2.136 178.129 176.000 -0.012 0.000 0.966 322 Q CA 1.298 57.122 55.803 0.036 0.000 0.845 322 Q CB -0.233 28.512 28.738 0.010 0.000 0.907 322 Q HN 0.571 nan 8.270 nan 0.000 0.439 323 K N -0.560 119.789 120.400 -0.085 0.000 2.286 323 K HA -0.194 4.013 4.320 -0.189 0.000 0.203 323 K C 0.745 177.017 176.600 -0.546 0.000 1.045 323 K CA 1.395 57.477 56.287 -0.342 0.000 0.935 323 K CB 0.114 32.349 32.500 -0.441 0.000 0.737 323 K HN 0.255 nan 8.250 nan 0.000 0.460 324 W N -1.069 120.240 121.300 0.016 0.000 2.782 324 W HA 0.302 4.847 4.660 -0.191 0.000 0.268 324 W C 0.219 176.768 176.519 0.050 0.000 1.043 324 W CA -0.468 56.894 57.345 0.028 0.000 1.387 324 W CB 0.763 30.250 29.460 0.044 0.000 0.904 324 W HN -0.204 nan 8.180 nan 0.000 0.625 325 I N 2.881 123.604 120.570 0.256 0.000 2.954 325 I HA 0.207 4.263 4.170 -0.189 0.000 0.312 325 I C -2.161 174.047 176.117 0.151 0.000 1.391 325 I CA -1.732 59.692 61.300 0.207 0.000 0.906 325 I CB -0.080 38.035 38.000 0.192 0.000 2.079 325 I HN -0.457 nan 8.210 nan 0.000 0.618 326 P HA 0.158 nan 4.420 nan 0.000 0.269 326 P C -2.401 174.970 177.300 0.119 0.000 1.217 326 P CA -0.787 62.360 63.100 0.078 0.000 0.783 326 P CB -0.415 31.306 31.700 0.035 0.000 0.898 327 P HA -0.040 nan 4.420 nan 0.000 0.270 327 P C -0.273 177.142 177.300 0.191 0.000 1.221 327 P CA 0.037 63.237 63.100 0.167 0.000 0.788 327 P CB -0.052 31.735 31.700 0.145 0.000 0.904 328 Y N 1.715 122.047 120.300 0.054 0.000 2.804 328 Y HA -0.080 4.359 4.550 -0.186 0.000 0.338 328 Y C 1.377 177.274 175.900 -0.005 0.000 1.252 328 Y CA 0.579 58.680 58.100 0.002 0.000 1.576 328 Y CB -0.122 38.345 38.460 0.011 0.000 1.223 328 Y HN 0.319 nan 8.280 nan 0.000 0.536 329 Q N 4.361 123.955 119.800 -0.343 0.000 2.194 329 Q HA 0.334 4.561 4.340 -0.189 0.000 0.214 329 Q C 0.901 176.564 176.000 -0.561 0.000 0.838 329 Q CA 0.399 55.991 55.803 -0.351 0.000 0.972 329 Q CB 0.726 29.365 28.738 -0.166 0.000 1.131 329 Q HN 0.935 nan 8.270 nan 0.000 0.498 330 G N 1.770 109.833 108.800 -1.229 0.000 2.661 330 G HA2 -0.282 3.564 3.960 -0.189 0.000 0.685 330 G HA3 -0.282 3.564 3.960 -0.189 0.000 0.685 330 G C -1.236 173.557 174.900 -0.179 0.000 1.298 330 G CA -0.824 43.786 45.100 -0.817 0.000 0.855 330 G HN 0.237 nan 8.290 nan 0.000 0.560 331 Y N 2.121 122.376 120.300 -0.075 0.000 2.713 331 Y HA 0.408 4.846 4.550 -0.186 0.000 0.341 331 Y C 0.683 176.576 175.900 -0.013 0.000 1.167 331 Y CA -0.515 57.597 58.100 0.020 0.000 1.503 331 Y CB 0.219 38.703 38.460 0.041 0.000 1.199 331 Y HN 0.722 nan 8.280 nan 0.000 0.525 332 N N 5.212 123.821 118.700 -0.151 0.000 2.479 332 N HA 0.047 4.673 4.740 -0.189 0.000 0.285 332 N C 0.189 175.386 175.510 -0.521 0.000 1.075 332 N CA -0.246 52.650 53.050 -0.257 0.000 0.967 332 N CB 0.538 38.966 38.487 -0.099 0.000 1.137 332 N HN 0.858 nan 8.380 nan 0.000 0.472 333 N N 1.696 120.051 118.700 -0.574 0.000 2.214 333 N HA 0.032 4.658 4.740 -0.189 0.000 0.214 333 N C -0.390 175.022 175.510 -0.162 0.000 1.132 333 N CA -0.283 52.434 53.050 -0.556 0.000 0.856 333 N CB 0.307 38.384 38.487 -0.684 0.000 1.020 333 N HN 0.244 nan 8.380 nan 0.000 0.509 334 S N 0.101 115.733 115.700 -0.114 0.000 2.503 334 S HA 0.135 4.492 4.470 -0.189 0.000 0.217 334 S C 0.760 175.364 174.600 0.005 0.000 0.999 334 S CA -0.356 57.822 58.200 -0.037 0.000 0.914 334 S CB 0.437 63.613 63.200 -0.041 0.000 0.782 334 S HN 0.130 nan 8.310 nan 0.000 0.520 335 V N 3.499 123.418 119.914 0.008 0.000 2.694 335 V HA 0.005 4.012 4.120 -0.189 0.000 0.306 335 V C 0.348 176.497 176.094 0.092 0.000 1.054 335 V CA -0.095 62.236 62.300 0.053 0.000 1.161 335 V CB 0.486 32.355 31.823 0.077 0.000 0.916 335 V HN 0.272 nan 8.190 nan 0.000 0.490 336 D N 6.503 126.957 120.400 0.089 0.000 2.348 336 D HA 0.208 4.734 4.640 -0.189 0.000 0.253 336 D C -1.667 174.681 176.300 0.081 0.000 1.161 336 D CA -1.869 52.195 54.000 0.107 0.000 0.876 336 D CB 1.941 42.822 40.800 0.134 0.000 1.160 336 D HN 0.205 nan 8.370 nan 0.000 0.459 337 P HA 0.043 nan 4.420 nan 0.000 0.224 337 P C -0.129 177.042 177.300 -0.215 0.000 1.157 337 P CA 0.438 63.445 63.100 -0.155 0.000 0.799 337 P CB 0.294 31.882 31.700 -0.187 0.000 0.809 338 R N 0.664 121.121 120.500 -0.072 0.000 2.446 338 R HA 0.051 4.278 4.340 -0.189 0.000 0.314 338 R C 0.148 176.408 176.300 -0.067 0.000 1.003 338 R CA -0.318 55.753 56.100 -0.049 0.000 1.018 338 R CB -0.223 30.099 30.300 0.036 0.000 0.945 338 R HN 0.048 nan 8.270 nan 0.000 0.419 339 I N 2.565 123.053 120.570 -0.137 0.000 2.775 339 I HA -0.119 3.937 4.170 -0.189 0.000 0.290 339 I C 1.319 177.320 176.117 -0.194 0.000 1.203 339 I CA 0.401 61.576 61.300 -0.209 0.000 1.433 339 I CB 0.270 38.212 38.000 -0.097 0.000 1.354 339 I HN 0.652 nan 8.210 nan 0.000 0.579 340 S N 5.638 121.104 115.700 -0.389 0.000 2.610 340 S HA 0.200 4.557 4.470 -0.189 0.000 0.273 340 S C 1.082 175.487 174.600 -0.324 0.000 1.274 340 S CA -0.598 57.231 58.200 -0.619 0.000 1.023 340 S CB 1.292 63.387 63.200 -1.842 0.000 0.962 340 S HN 0.626 nan 8.310 nan 0.000 0.523 341 N N 1.252 119.834 118.700 -0.196 0.000 2.069 341 N HA -0.143 4.484 4.740 -0.189 0.000 0.191 341 N C 1.758 177.334 175.510 0.110 0.000 1.031 341 N CA 1.679 54.774 53.050 0.074 0.000 0.852 341 N CB -0.846 37.765 38.487 0.207 0.000 1.018 341 N HN 0.607 nan 8.380 nan 0.000 0.423 342 V N 0.654 120.480 119.914 -0.146 0.000 2.720 342 V HA -0.162 3.844 4.120 -0.189 0.000 0.256 342 V C 2.010 178.029 176.094 -0.125 0.000 1.082 342 V CA 1.314 63.468 62.300 -0.243 0.000 1.101 342 V CB -0.804 30.413 31.823 -1.010 0.000 0.693 342 V HN 0.260 nan 8.190 nan 0.000 0.479 343 F N 2.143 121.880 119.950 -0.355 0.000 2.134 343 F HA -0.157 4.256 4.527 -0.192 0.000 0.299 343 F C 2.715 178.465 175.800 -0.083 0.000 1.097 343 F CA 2.408 60.261 58.000 -0.244 0.000 1.264 343 F CB -0.900 37.906 39.000 -0.323 0.000 1.001 343 F HN 0.396 nan 8.300 nan 0.000 0.479 344 T N -1.795 112.742 114.554 -0.028 0.000 2.897 344 T HA -0.240 3.996 4.350 -0.189 0.000 0.271 344 T C 1.743 176.198 174.700 -0.408 0.000 1.084 344 T CA 1.734 63.694 62.100 -0.233 0.000 1.123 344 T CB -1.036 67.663 68.868 -0.281 0.000 0.865 344 T HN 0.278 nan 8.240 nan 0.000 0.496 345 F N 1.123 120.984 119.950 -0.148 0.000 2.505 345 F HA 0.569 4.983 4.527 -0.189 0.000 0.289 345 F C 2.816 178.625 175.800 0.014 0.000 1.101 345 F CA 0.060 58.023 58.000 -0.063 0.000 1.446 345 F CB -0.636 38.325 39.000 -0.065 0.000 1.123 345 F HN 0.223 nan 8.300 nan 0.000 0.564 346 A N -0.127 122.741 122.820 0.080 0.000 1.930 346 A HA -0.182 4.024 4.320 -0.189 0.000 0.217 346 A C 1.971 179.625 177.584 0.116 0.000 1.175 346 A CA 1.057 53.125 52.037 0.053 0.000 0.627 346 A CB -1.094 17.887 19.000 -0.032 0.000 0.815 346 A HN 0.350 nan 8.150 nan 0.000 0.443 347 F N 1.026 120.774 119.950 -0.336 0.000 2.604 347 F HA 0.045 4.457 4.527 -0.192 0.000 0.298 347 F C 1.611 177.115 175.800 -0.494 0.000 1.131 347 F CA 0.335 58.090 58.000 -0.409 0.000 1.457 347 F CB -0.408 38.135 39.000 -0.761 0.000 1.095 347 F HN 0.205 nan 8.300 nan 0.000 0.574 348 R N 0.144 120.535 120.500 -0.181 0.000 2.391 348 R HA -0.061 4.165 4.340 -0.189 0.000 0.225 348 R C 1.628 177.800 176.300 -0.213 0.000 1.079 348 R CA 0.264 56.089 56.100 -0.459 0.000 1.147 348 R CB -0.952 29.198 30.300 -0.249 0.000 1.103 348 R HN 0.358 nan 8.270 nan 0.000 0.499 349 F N -1.476 118.469 119.950 -0.009 0.000 2.293 349 F HA 0.138 4.551 4.527 -0.191 0.000 0.300 349 F C 1.973 177.773 175.800 0.001 0.000 1.086 349 F CA 0.609 58.607 58.000 -0.003 0.000 1.375 349 F CB -0.956 38.043 39.000 -0.001 0.000 1.045 349 F HN -0.081 nan 8.300 nan 0.000 0.516 350 G N 0.046 108.288 108.800 -0.930 0.000 2.485 350 G HA2 -0.298 3.549 3.960 -0.189 0.000 0.221 350 G HA3 -0.298 3.549 3.960 -0.189 0.000 0.221 350 G C 1.259 176.081 174.900 -0.130 0.000 1.115 350 G CA 1.231 45.962 45.100 -0.614 0.000 0.751 350 G HN 0.628 nan 8.290 nan 0.000 0.567 351 H N -0.307 118.755 119.070 -0.013 0.000 2.456 351 H HA 0.027 4.469 4.556 -0.189 0.000 0.296 351 H C 2.401 177.832 175.328 0.171 0.000 1.079 351 H CA 0.876 56.989 56.048 0.108 0.000 1.322 351 H CB 0.054 29.952 29.762 0.226 0.000 1.388 351 H HN 0.318 nan 8.280 nan 0.000 0.538 352 M N 0.224 119.996 119.600 0.287 0.000 2.618 352 M HA -0.021 4.345 4.480 -0.189 0.000 0.240 352 M C 0.677 177.102 176.300 0.207 0.000 1.123 352 M CA 1.078 56.521 55.300 0.239 0.000 1.060 352 M CB 0.038 32.748 32.600 0.184 0.000 1.535 352 M HN 0.369 nan 8.290 nan 0.000 0.507 353 E N 0.605 120.920 120.200 0.193 0.000 2.481 353 E HA 0.137 4.373 4.350 -0.189 0.000 0.198 353 E C -0.070 176.625 176.600 0.158 0.000 1.027 353 E CA -0.136 56.374 56.400 0.183 0.000 0.900 353 E CB 0.773 30.580 29.700 0.178 0.000 0.993 353 E HN 0.181 nan 8.360 nan 0.000 0.482 354 V N 4.066 124.075 119.914 0.158 0.000 2.461 354 V HA 0.171 4.177 4.120 -0.189 0.000 0.275 354 V C -1.985 174.204 176.094 0.159 0.000 1.047 354 V CA -1.670 60.716 62.300 0.144 0.000 0.955 354 V CB 0.644 32.556 31.823 0.149 0.000 0.988 354 V HN 0.035 nan 8.190 nan 0.000 0.471 355 P HA 0.235 nan 4.420 nan 0.000 0.282 355 P C 0.660 178.033 177.300 0.121 0.000 1.287 355 P CA -0.555 62.627 63.100 0.137 0.000 0.792 355 P CB 0.699 32.467 31.700 0.113 0.000 1.163 356 S N -2.518 113.251 115.700 0.115 0.000 2.562 356 S HA 0.084 4.440 4.470 -0.189 0.000 0.221 356 S C 0.776 175.400 174.600 0.039 0.000 0.975 356 S CA 0.711 58.964 58.200 0.087 0.000 0.918 356 S CB -1.121 62.133 63.200 0.090 0.000 0.772 356 S HN 0.789 nan 8.310 nan 0.000 0.531 357 T N -1.807 112.765 114.554 0.030 0.000 2.841 357 T HA 0.721 4.957 4.350 -0.189 0.000 0.296 357 T C -1.295 173.401 174.700 -0.008 0.000 1.166 357 T CA -0.728 61.367 62.100 -0.008 0.000 1.007 357 T CB 1.752 70.620 68.868 0.001 0.000 1.253 357 T HN 0.055 nan 8.240 nan 0.000 0.511 358 V N 1.323 121.217 119.914 -0.033 0.000 2.841 358 V HA 0.731 4.737 4.120 -0.189 0.000 0.310 358 V C -0.424 175.651 176.094 -0.031 0.000 1.090 358 V CA -0.738 61.544 62.300 -0.030 0.000 0.930 358 V CB 2.375 34.164 31.823 -0.058 0.000 1.014 358 V HN 1.185 nan 8.190 nan 0.000 0.425 359 S N 3.009 118.698 115.700 -0.019 0.000 2.648 359 S HA 0.803 5.159 4.470 -0.189 0.000 0.305 359 S C -0.773 173.804 174.600 -0.038 0.000 1.094 359 S CA -0.958 57.234 58.200 -0.013 0.000 0.983 359 S CB 1.911 65.115 63.200 0.006 0.000 1.101 359 S HN 0.687 nan 8.310 nan 0.000 0.514 360 R N 1.099 121.589 120.500 -0.017 0.000 2.439 360 R HA 0.612 4.839 4.340 -0.189 0.000 0.310 360 R C -1.070 175.228 176.300 -0.004 0.000 0.955 360 R CA -0.279 55.778 56.100 -0.072 0.000 0.853 360 R CB 0.734 30.976 30.300 -0.097 0.000 1.171 360 R HN 0.443 nan 8.270 nan 0.000 0.449 361 L N 2.062 123.211 121.223 -0.124 0.000 2.334 361 L HA 0.590 4.816 4.340 -0.189 0.000 0.272 361 L C -0.152 176.646 176.870 -0.120 0.000 1.020 361 L CA -1.185 53.576 54.840 -0.132 0.000 0.812 361 L CB 1.528 43.388 42.059 -0.332 0.000 1.264 361 L HN 0.635 nan 8.230 nan 0.000 0.439 362 D N -0.620 119.787 120.400 0.012 0.000 2.494 362 D HA 0.151 4.678 4.640 -0.189 0.000 0.259 362 D C 0.709 177.004 176.300 -0.008 0.000 1.109 362 D CA -0.694 53.377 54.000 0.119 0.000 1.040 362 D CB 0.575 41.567 40.800 0.321 0.000 1.175 362 D HN 0.478 nan 8.370 nan 0.000 0.584 363 E N 0.111 120.349 120.200 0.064 0.000 2.279 363 E HA -0.292 3.945 4.350 -0.189 0.000 0.205 363 E C 0.239 176.863 176.600 0.040 0.000 1.028 363 E CA 1.524 57.975 56.400 0.085 0.000 0.830 363 E CB -0.822 28.936 29.700 0.098 0.000 0.736 363 E HN 0.612 nan 8.360 nan 0.000 0.478 364 N N -0.581 118.079 118.700 -0.066 0.000 2.273 364 N HA 0.118 4.744 4.740 -0.189 0.000 0.231 364 N C -0.856 174.383 175.510 -0.452 0.000 1.134 364 N CA -0.228 52.660 53.050 -0.268 0.000 0.856 364 N CB 0.079 38.524 38.487 -0.070 0.000 1.068 364 N HN 0.110 nan 8.380 nan 0.000 0.510 365 Y N 1.055 120.956 120.300 -0.665 0.000 3.001 365 Y HA -0.295 4.140 4.550 -0.192 0.000 0.187 365 Y C -0.229 175.529 175.900 -0.236 0.000 1.462 365 Y CA 0.011 57.825 58.100 -0.477 0.000 0.936 365 Y CB -1.361 36.669 38.460 -0.716 0.000 1.337 365 Y HN 0.319 nan 8.280 nan 0.000 0.428 366 Q N -0.155 119.618 119.800 -0.044 0.000 2.495 366 Q HA 0.410 4.636 4.340 -0.189 0.000 0.287 366 Q C -2.612 173.404 176.000 0.026 0.000 1.078 366 Q CA -2.402 53.398 55.803 -0.004 0.000 0.793 366 Q CB 1.695 30.430 28.738 -0.005 0.000 1.459 366 Q HN -0.097 nan 8.270 nan 0.000 0.422 367 P HA -0.125 nan 4.420 nan 0.000 0.247 367 P C -0.899 176.461 177.300 0.099 0.000 1.141 367 P CA 0.597 63.735 63.100 0.063 0.000 0.858 367 P CB -0.188 31.531 31.700 0.032 0.000 0.804 368 W N 6.025 127.296 121.300 -0.048 0.000 2.481 368 W HA 0.438 4.986 4.660 -0.186 0.000 0.320 368 W C 0.625 177.133 176.519 -0.020 0.000 1.209 368 W CA 1.248 58.571 57.345 -0.036 0.000 1.400 368 W CB 0.129 29.562 29.460 -0.044 0.000 1.361 368 W HN 0.763 nan 8.180 nan 0.000 0.456 369 G N 6.023 114.638 108.800 -0.309 0.000 2.781 369 G HA2 -0.253 3.593 3.960 -0.189 0.000 0.683 369 G HA3 -0.253 3.593 3.960 -0.189 0.000 0.683 369 G C -1.420 173.428 174.900 -0.087 0.000 1.390 369 G CA -0.508 44.421 45.100 -0.285 0.000 0.850 369 G HN 0.428 nan 8.290 nan 0.000 0.557 370 P HA 0.016 nan 4.420 nan 0.000 0.217 370 P C 0.716 178.016 177.300 0.001 0.000 1.154 370 P CA 1.439 64.519 63.100 -0.034 0.000 0.841 370 P CB 0.222 31.898 31.700 -0.040 0.000 0.788 371 E N -0.476 119.738 120.200 0.023 0.000 2.598 371 E HA 0.363 4.599 4.350 -0.189 0.000 0.233 371 E C 1.253 177.889 176.600 0.059 0.000 1.173 371 E CA -0.417 56.004 56.400 0.036 0.000 1.473 371 E CB 0.185 29.910 29.700 0.041 0.000 1.398 371 E HN 0.129 nan 8.360 nan 0.000 0.431 372 A N 1.204 124.068 122.820 0.072 0.000 1.877 372 A HA -0.153 4.054 4.320 -0.189 0.000 0.216 372 A C 1.253 178.866 177.584 0.048 0.000 1.186 372 A CA 0.952 53.052 52.037 0.104 0.000 0.620 372 A CB 0.071 19.143 19.000 0.120 0.000 0.822 372 A HN 0.329 nan 8.150 nan 0.000 0.443 373 E N -0.009 120.206 120.200 0.025 0.000 2.227 373 E HA 0.544 4.780 4.350 -0.189 0.000 0.282 373 E C -1.504 175.084 176.600 -0.021 0.000 1.015 373 E CA -0.319 56.083 56.400 0.003 0.000 0.823 373 E CB 0.521 30.227 29.700 0.010 0.000 1.081 373 E HN 0.395 nan 8.360 nan 0.000 0.396 374 L N 4.926 126.119 121.223 -0.050 0.000 2.350 374 L HA 0.495 4.721 4.340 -0.189 0.000 0.260 374 L C -2.423 174.374 176.870 -0.121 0.000 1.015 374 L CA -2.480 52.304 54.840 -0.092 0.000 0.821 374 L CB 2.263 44.248 42.059 -0.124 0.000 1.370 374 L HN 0.456 nan 8.230 nan 0.000 0.416 375 P HA 0.111 nan 4.420 nan 0.000 0.276 375 P C 0.732 177.863 177.300 -0.282 0.000 1.235 375 P CA -0.312 62.672 63.100 -0.193 0.000 0.772 375 P CB 0.890 32.430 31.700 -0.266 0.000 0.871 376 L N 3.941 125.043 121.223 -0.200 0.000 2.051 376 L HA -0.243 3.983 4.340 -0.189 0.000 0.214 376 L C 2.140 178.614 176.870 -0.660 0.000 1.076 376 L CA 1.954 56.616 54.840 -0.297 0.000 0.758 376 L CB -0.659 41.326 42.059 -0.123 0.000 0.890 376 L HN 0.676 nan 8.230 nan 0.000 0.433 377 H N -1.397 117.350 119.070 -0.539 0.000 2.568 377 H HA -0.086 4.357 4.556 -0.189 0.000 0.281 377 H C 1.314 176.373 175.328 -0.448 0.000 1.028 377 H CA 1.317 56.972 56.048 -0.654 0.000 1.199 377 H CB -0.332 29.430 29.762 0.000 0.000 1.352 377 H HN 0.464 nan 8.280 nan 0.000 0.605 378 T N -1.592 112.570 114.554 -0.652 0.000 3.069 378 T HA 0.244 4.480 4.350 -0.189 0.000 0.252 378 T C 1.575 176.091 174.700 -0.307 0.000 1.053 378 T CA -0.365 61.466 62.100 -0.449 0.000 0.964 378 T CB -0.112 68.516 68.868 -0.400 0.000 1.005 378 T HN 0.318 nan 8.240 nan 0.000 0.532 379 L N -0.214 120.779 121.223 -0.383 0.000 2.693 379 L HA 0.463 4.690 4.340 -0.189 0.000 0.235 379 L C -0.272 176.550 176.870 -0.081 0.000 1.127 379 L CA -0.531 54.154 54.840 -0.260 0.000 0.914 379 L CB -0.031 41.875 42.059 -0.256 0.000 1.193 379 L HN 0.160 nan 8.230 nan 0.000 0.502 380 F N 0.702 120.691 119.950 0.064 0.000 2.578 380 F HA 0.089 4.502 4.527 -0.191 0.000 0.376 380 F C 0.880 176.757 175.800 0.128 0.000 1.085 380 F CA -0.829 57.197 58.000 0.043 0.000 1.260 380 F CB -0.720 38.456 39.000 0.294 0.000 1.095 380 F HN -0.038 nan 8.300 nan 0.000 0.573 381 F N 0.610 120.695 119.950 0.226 0.000 2.925 381 F HA -0.329 4.085 4.527 -0.188 0.000 0.239 381 F C 0.574 176.400 175.800 0.044 0.000 1.009 381 F CA 0.318 58.386 58.000 0.114 0.000 0.847 381 F CB -1.345 37.732 39.000 0.128 0.000 0.719 381 F HN 0.467 nan 8.300 nan 0.000 0.826 382 N N 0.785 119.527 118.700 0.070 0.000 2.511 382 N HA 0.257 4.884 4.740 -0.189 0.000 0.249 382 N C 0.785 176.194 175.510 -0.168 0.000 0.971 382 N CA 0.384 53.377 53.050 -0.095 0.000 0.938 382 N CB 1.246 39.577 38.487 -0.260 0.000 1.131 382 N HN 0.237 nan 8.380 nan 0.000 0.505 383 T N -0.023 114.456 114.554 -0.125 0.000 3.018 383 T HA 0.019 4.255 4.350 -0.189 0.000 0.246 383 T C 1.879 176.505 174.700 -0.124 0.000 1.026 383 T CA -0.324 61.667 62.100 -0.180 0.000 1.081 383 T CB -0.364 68.296 68.868 -0.346 0.000 0.970 383 T HN 0.634 nan 8.240 nan 0.000 0.475 384 W N 2.620 123.863 121.300 -0.095 0.000 2.338 384 W HA -0.047 4.500 4.660 -0.188 0.000 0.304 384 W C 1.403 177.897 176.519 -0.041 0.000 1.212 384 W CA 0.386 57.689 57.345 -0.071 0.000 1.264 384 W CB -0.884 28.540 29.460 -0.060 0.000 1.142 384 W HN 0.037 nan 8.180 nan 0.000 0.512 385 R N 1.096 121.163 120.500 -0.722 0.000 2.371 385 R HA -0.082 4.144 4.340 -0.189 0.000 0.226 385 R C 1.877 178.056 176.300 -0.202 0.000 1.132 385 R CA 1.092 56.835 56.100 -0.594 0.000 1.027 385 R CB -0.639 29.195 30.300 -0.777 0.000 0.848 385 R HN 0.493 nan 8.270 nan 0.000 0.479 386 I N -0.524 119.969 120.570 -0.128 0.000 2.681 386 I HA -0.088 3.968 4.170 -0.189 0.000 0.247 386 I C 2.256 178.348 176.117 -0.042 0.000 1.091 386 I CA 0.350 61.604 61.300 -0.077 0.000 1.442 386 I CB -0.141 37.830 38.000 -0.047 0.000 1.219 386 I HN 0.001 nan 8.210 nan 0.000 0.451 387 I N 0.343 120.868 120.570 -0.076 0.000 2.546 387 I HA -0.161 3.896 4.170 -0.189 0.000 0.255 387 I C 1.382 177.562 176.117 0.106 0.000 1.163 387 I CA 1.666 62.940 61.300 -0.042 0.000 1.457 387 I CB -0.056 37.899 38.000 -0.075 0.000 1.092 387 I HN 0.051 nan 8.210 nan 0.000 0.434 388 K N 0.149 120.645 120.400 0.159 0.000 2.455 388 K HA 0.150 4.357 4.320 -0.189 0.000 0.206 388 K C -0.189 176.569 176.600 0.262 0.000 1.027 388 K CA 0.112 56.525 56.287 0.210 0.000 1.113 388 K CB 0.411 33.048 32.500 0.229 0.000 0.850 388 K HN 0.192 nan 8.250 nan 0.000 0.503 389 D N -0.360 120.179 120.400 0.232 0.000 2.881 389 D HA 0.110 4.636 4.640 -0.189 0.000 0.325 389 D C 0.442 176.893 176.300 0.252 0.000 1.621 389 D CA 0.450 54.631 54.000 0.303 0.000 0.785 389 D CB 0.547 41.515 40.800 0.280 0.000 1.233 389 D HN 0.253 nan 8.370 nan 0.000 0.447 390 G N -0.398 108.503 108.800 0.169 0.000 2.227 390 G HA2 0.271 4.118 3.960 -0.189 0.000 0.168 390 G HA3 0.271 4.118 3.960 -0.189 0.000 0.168 390 G C 0.905 175.745 174.900 -0.100 0.000 1.006 390 G CA 0.380 45.441 45.100 -0.064 0.000 0.684 390 G HN 1.143 nan 8.290 nan 0.000 0.489 391 G N -0.168 108.633 108.800 0.001 0.000 2.741 391 G HA2 0.032 3.878 3.960 -0.189 0.000 0.222 391 G HA3 0.032 3.878 3.960 -0.189 0.000 0.222 391 G C 0.874 175.781 174.900 0.013 0.000 1.364 391 G CA 0.311 45.464 45.100 0.089 0.000 0.866 391 G HN 1.748 nan 8.290 nan 0.000 0.555 392 I N -3.037 117.573 120.570 0.066 0.000 3.793 392 I HA 0.355 4.411 4.170 -0.189 0.000 0.315 392 I C 1.255 177.343 176.117 -0.048 0.000 1.275 392 I CA 1.048 62.346 61.300 -0.004 0.000 1.214 392 I CB 0.141 38.155 38.000 0.024 0.000 1.018 392 I HN 0.289 nan 8.210 nan 0.000 0.439 393 D N 2.556 122.930 120.400 -0.043 0.000 2.178 393 D HA -0.039 4.488 4.640 -0.189 0.000 0.202 393 D C -0.626 175.583 176.300 -0.151 0.000 0.974 393 D CA 1.202 55.169 54.000 -0.054 0.000 0.841 393 D CB -0.966 39.841 40.800 0.013 0.000 0.953 393 D HN 0.324 nan 8.370 nan 0.000 0.478 394 P HA -0.025 nan 4.420 nan 0.000 0.221 394 P C 1.236 178.375 177.300 -0.267 0.000 1.150 394 P CA 0.865 63.723 63.100 -0.402 0.000 0.800 394 P CB 0.197 31.443 31.700 -0.757 0.000 0.787 395 L N -1.983 119.125 121.223 -0.191 0.000 2.298 395 L HA -0.012 4.214 4.340 -0.189 0.000 0.209 395 L C 2.098 178.934 176.870 -0.056 0.000 1.084 395 L CA 0.560 55.328 54.840 -0.119 0.000 0.816 395 L CB -0.500 41.501 42.059 -0.098 0.000 0.967 395 L HN -0.222 nan 8.230 nan 0.000 0.460 396 V N -0.237 119.653 119.914 -0.039 0.000 2.626 396 V HA -0.196 3.810 4.120 -0.189 0.000 0.252 396 V C 2.432 178.545 176.094 0.032 0.000 1.067 396 V CA 1.442 63.760 62.300 0.030 0.000 1.081 396 V CB -0.661 31.190 31.823 0.047 0.000 0.686 396 V HN 0.391 nan 8.190 nan 0.000 0.468 397 R N 0.331 120.787 120.500 -0.074 0.000 2.115 397 R HA 0.001 4.228 4.340 -0.189 0.000 0.226 397 R C 2.456 178.713 176.300 -0.072 0.000 1.100 397 R CA 1.163 57.161 56.100 -0.170 0.000 0.980 397 R CB -0.560 29.392 30.300 -0.580 0.000 0.875 397 R HN 0.567 nan 8.270 nan 0.000 0.445 398 G N 0.791 109.554 108.800 -0.061 0.000 2.403 398 G HA2 -0.179 3.668 3.960 -0.189 0.000 0.216 398 G HA3 -0.179 3.668 3.960 -0.189 0.000 0.216 398 G C 1.402 176.342 174.900 0.067 0.000 1.154 398 G CA 0.167 45.267 45.100 0.000 0.000 0.784 398 G HN 0.098 nan 8.290 nan 0.000 0.538 399 L N -0.041 121.223 121.223 0.068 0.000 2.017 399 L HA -0.026 4.201 4.340 -0.189 0.000 0.208 399 L C 2.919 179.871 176.870 0.138 0.000 1.073 399 L CA 0.772 55.670 54.840 0.098 0.000 0.745 399 L CB -0.289 41.828 42.059 0.097 0.000 0.894 399 L HN 0.194 nan 8.230 nan 0.000 0.432 400 L N -0.780 120.553 121.223 0.183 0.000 2.056 400 L HA -0.151 4.075 4.340 -0.189 0.000 0.207 400 L C 2.335 179.430 176.870 0.376 0.000 1.078 400 L CA 1.379 56.384 54.840 0.275 0.000 0.749 400 L CB -0.517 41.790 42.059 0.414 0.000 0.901 400 L HN 0.251 nan 8.230 nan 0.000 0.433 401 A N -1.721 121.324 122.820 0.375 0.000 2.348 401 A HA 0.139 4.345 4.320 -0.189 0.000 0.224 401 A C 0.765 178.467 177.584 0.196 0.000 1.227 401 A CA 0.037 52.276 52.037 0.337 0.000 0.885 401 A CB 0.140 19.387 19.000 0.411 0.000 0.933 401 A HN 0.020 nan 8.150 nan 0.000 0.506 402 K N 0.499 120.990 120.400 0.153 0.000 2.267 402 K HA 0.639 4.845 4.320 -0.189 0.000 0.236 402 K C -0.325 176.350 176.600 0.125 0.000 1.030 402 K CA -0.296 56.061 56.287 0.116 0.000 0.930 402 K CB 0.624 33.176 32.500 0.088 0.000 1.182 402 K HN 0.212 nan 8.250 nan 0.000 0.474 403 K N -0.298 120.169 120.400 0.111 0.000 2.238 403 K HA 0.516 4.722 4.320 -0.189 0.000 0.239 403 K C -0.260 176.420 176.600 0.133 0.000 0.987 403 K CA -0.765 55.593 56.287 0.119 0.000 0.857 403 K CB 1.729 34.287 32.500 0.096 0.000 1.154 403 K HN 0.399 nan 8.250 nan 0.000 0.439 404 S N 0.552 116.351 115.700 0.164 0.000 2.661 404 S HA 0.158 4.514 4.470 -0.189 0.000 0.265 404 S C -0.105 174.591 174.600 0.160 0.000 1.225 404 S CA -0.612 57.702 58.200 0.190 0.000 0.986 404 S CB 0.727 64.104 63.200 0.295 0.000 1.008 404 S HN 0.441 nan 8.310 nan 0.000 0.565 405 K N -0.018 120.481 120.400 0.165 0.000 2.098 405 K HA 0.527 4.734 4.320 -0.189 0.000 0.244 405 K C -1.166 175.521 176.600 0.145 0.000 1.014 405 K CA -0.574 55.800 56.287 0.144 0.000 0.917 405 K CB 0.462 33.058 32.500 0.161 0.000 1.072 405 K HN 0.372 nan 8.250 nan 0.000 0.477 406 L N 3.033 124.316 121.223 0.100 0.000 2.346 406 L HA 0.345 4.571 4.340 -0.189 0.000 0.276 406 L C -0.356 176.550 176.870 0.059 0.000 1.006 406 L CA -0.573 54.319 54.840 0.086 0.000 0.817 406 L CB 1.683 43.769 42.059 0.046 0.000 1.272 406 L HN 0.735 nan 8.230 nan 0.000 0.421 407 M N 4.351 123.997 119.600 0.076 0.000 2.249 407 M HA 0.095 4.461 4.480 -0.189 0.000 0.340 407 M C -0.851 175.443 176.300 -0.011 0.000 1.166 407 M CA 0.682 56.007 55.300 0.041 0.000 1.115 407 M CB 0.143 32.771 32.600 0.048 0.000 1.606 407 M HN 0.771 nan 8.290 nan 0.000 0.448 408 N N 3.194 121.864 118.700 -0.050 0.000 2.454 408 N HA 0.201 4.827 4.740 -0.189 0.000 0.291 408 N C -0.235 175.233 175.510 -0.071 0.000 1.079 408 N CA -0.221 52.782 53.050 -0.077 0.000 0.893 408 N CB 1.287 39.691 38.487 -0.140 0.000 1.512 408 N HN 0.653 nan 8.380 nan 0.000 0.497 409 Q N 0.694 120.463 119.800 -0.051 0.000 2.443 409 Q HA -0.047 4.179 4.340 -0.189 0.000 0.213 409 Q C -0.166 175.816 176.000 -0.030 0.000 0.982 409 Q CA 1.043 56.821 55.803 -0.041 0.000 0.894 409 Q CB 0.362 29.079 28.738 -0.034 0.000 0.947 409 Q HN 0.539 nan 8.270 nan 0.000 0.480 410 D N -0.284 120.087 120.400 -0.049 0.000 2.398 410 D HA 0.100 4.627 4.640 -0.189 0.000 0.210 410 D C -0.248 176.005 176.300 -0.079 0.000 1.094 410 D CA 0.327 54.307 54.000 -0.033 0.000 0.839 410 D CB 0.635 41.416 40.800 -0.032 0.000 0.963 410 D HN 0.062 nan 8.370 nan 0.000 0.506 411 K N 0.624 120.903 120.400 -0.200 0.000 3.088 411 K HA 0.278 4.485 4.320 -0.189 0.000 0.193 411 K C 0.768 177.189 176.600 -0.299 0.000 1.176 411 K CA -0.024 55.892 56.287 -0.618 0.000 0.907 411 K CB 1.204 32.956 32.500 -1.246 0.000 1.139 411 K HN -0.152 nan 8.250 nan 0.000 0.597 412 M N -0.020 119.622 119.600 0.070 0.000 2.074 412 M HA -0.001 4.366 4.480 -0.189 0.000 0.258 412 M C 0.765 177.233 176.300 0.279 0.000 1.083 412 M CA 1.326 56.708 55.300 0.137 0.000 1.128 412 M CB 0.148 32.826 32.600 0.130 0.000 1.301 412 M HN 0.011 nan 8.290 nan 0.000 0.417 413 V N 0.274 120.430 119.914 0.404 0.000 2.555 413 V HA 0.208 4.214 4.120 -0.189 0.000 0.302 413 V C 0.066 176.393 176.094 0.388 0.000 1.038 413 V CA -0.846 61.686 62.300 0.387 0.000 0.887 413 V CB 1.566 33.587 31.823 0.330 0.000 0.991 413 V HN 0.311 nan 8.190 nan 0.000 0.434 414 T N 2.435 117.177 114.554 0.313 0.000 2.919 414 T HA 0.071 4.308 4.350 -0.189 0.000 0.302 414 T C 1.371 176.081 174.700 0.015 0.000 1.031 414 T CA 0.177 62.337 62.100 0.100 0.000 1.127 414 T CB 0.937 69.903 68.868 0.163 0.000 0.952 414 T HN 0.774 nan 8.240 nan 0.000 0.540 415 S N 3.163 118.787 115.700 -0.127 0.000 2.465 415 S HA -0.088 4.269 4.470 -0.189 0.000 0.241 415 S C 1.833 176.471 174.600 0.064 0.000 1.000 415 S CA 0.717 58.890 58.200 -0.045 0.000 0.964 415 S CB -0.175 62.964 63.200 -0.102 0.000 0.763 415 S HN 0.709 nan 8.310 nan 0.000 0.512 416 E N 0.801 121.072 120.200 0.117 0.000 2.204 416 E HA 0.011 4.247 4.350 -0.189 0.000 0.194 416 E C 1.694 178.512 176.600 0.363 0.000 0.989 416 E CA 0.676 57.214 56.400 0.229 0.000 0.824 416 E CB -0.096 29.725 29.700 0.202 0.000 0.756 416 E HN 0.501 nan 8.360 nan 0.000 0.477 417 L N -0.692 120.686 121.223 0.258 0.000 2.537 417 L HA 0.171 4.398 4.340 -0.189 0.000 0.224 417 L C 2.485 179.422 176.870 0.112 0.000 1.065 417 L CA 0.058 55.021 54.840 0.205 0.000 0.860 417 L CB 0.089 42.227 42.059 0.132 0.000 1.086 417 L HN -0.070 nan 8.230 nan 0.000 0.482 418 R N -0.057 120.505 120.500 0.104 0.000 2.200 418 R HA 0.023 4.249 4.340 -0.189 0.000 0.208 418 R C 1.207 177.550 176.300 0.072 0.000 1.033 418 R CA 0.823 56.969 56.100 0.077 0.000 1.000 418 R CB 0.364 30.709 30.300 0.074 0.000 0.906 418 R HN 0.334 nan 8.270 nan 0.000 0.462 419 N N -0.751 117.996 118.700 0.079 0.000 2.166 419 N HA 0.057 4.683 4.740 -0.189 0.000 0.222 419 N C -0.307 175.268 175.510 0.108 0.000 1.282 419 N CA 0.247 53.340 53.050 0.072 0.000 0.890 419 N CB 1.007 39.510 38.487 0.028 0.000 1.114 419 N HN 0.033 nan 8.380 nan 0.000 0.494 420 K N 1.010 121.494 120.400 0.139 0.000 2.896 420 K HA 0.252 4.458 4.320 -0.189 0.000 0.210 420 K C -0.439 176.412 176.600 0.418 0.000 1.116 420 K CA -0.309 56.091 56.287 0.188 0.000 1.050 420 K CB 1.073 33.542 32.500 -0.051 0.000 0.812 420 K HN -0.072 nan 8.250 nan 0.000 0.462 421 L N 0.912 122.313 121.223 0.296 0.000 2.395 421 L HA 0.382 4.608 4.340 -0.189 0.000 0.269 421 L C -0.623 176.233 176.870 -0.023 0.000 1.133 421 L CA -0.289 54.606 54.840 0.091 0.000 0.812 421 L CB 0.361 42.363 42.059 -0.094 0.000 1.125 421 L HN 0.063 nan 8.230 nan 0.000 0.452 422 F N 4.171 123.882 119.950 -0.399 0.000 2.420 422 F HA 0.486 4.899 4.527 -0.190 0.000 0.342 422 F C -0.458 175.084 175.800 -0.429 0.000 1.113 422 F CA -0.301 57.438 58.000 -0.436 0.000 1.059 422 F CB 1.021 39.799 39.000 -0.369 0.000 1.128 422 F HN 0.443 nan 8.300 nan 0.000 0.475 423 Q N 7.696 126.597 119.800 -1.499 0.000 2.341 423 Q HA 0.255 4.481 4.340 -0.189 0.000 0.268 423 Q C -1.931 173.303 176.000 -1.277 0.000 1.013 423 Q CA -1.889 53.252 55.803 -1.104 0.000 0.798 423 Q CB 1.744 29.866 28.738 -1.027 0.000 1.253 423 Q HN 0.456 nan 8.270 nan 0.000 0.457 424 P HA -0.245 nan 4.420 nan 0.000 0.232 424 P C 0.624 177.510 177.300 -0.689 0.000 1.150 424 P CA 1.943 64.571 63.100 -0.788 0.000 0.911 424 P CB 0.360 31.743 31.700 -0.528 0.000 0.776 425 T N -3.850 110.323 114.554 -0.634 0.000 3.091 425 T HA 0.089 4.325 4.350 -0.189 0.000 0.277 425 T C 0.442 174.612 174.700 -0.883 0.000 0.996 425 T CA -0.147 61.529 62.100 -0.706 0.000 0.897 425 T CB -0.186 68.318 68.868 -0.607 0.000 1.109 425 T HN 0.288 nan 8.240 nan 0.000 0.534 426 H N 2.523 121.183 119.070 -0.683 0.000 2.577 426 H HA 0.166 4.608 4.556 -0.190 0.000 0.306 426 H C 1.283 176.433 175.328 -0.297 0.000 1.109 426 H CA -0.224 55.569 56.048 -0.426 0.000 1.063 426 H CB 0.243 29.830 29.762 -0.292 0.000 1.535 426 H HN 0.300 nan 8.280 nan 0.000 0.532 427 K N 0.303 120.562 120.400 -0.235 0.000 3.414 427 K HA -0.285 3.922 4.320 -0.189 0.000 0.270 427 K C 0.591 177.511 176.600 0.533 0.000 1.027 427 K CA 1.854 58.285 56.287 0.240 0.000 0.929 427 K CB -2.145 30.585 32.500 0.385 0.000 1.577 427 K HN 0.579 nan 8.250 nan 0.000 0.439 428 I N -1.504 119.282 120.570 0.361 0.000 2.577 428 I HA 0.371 4.427 4.170 -0.189 0.000 0.305 428 I C -0.055 176.329 176.117 0.446 0.000 0.986 428 I CA -1.095 60.463 61.300 0.430 0.000 1.189 428 I CB 1.048 39.267 38.000 0.366 0.000 1.355 428 I HN -0.097 nan 8.210 nan 0.000 0.476 429 H N 3.317 122.639 119.070 0.419 0.000 2.680 429 H HA 0.414 4.856 4.556 -0.190 0.000 0.224 429 H C 0.786 176.295 175.328 0.301 0.000 1.866 429 H CA 0.015 56.318 56.048 0.425 0.000 1.302 429 H CB 0.429 30.416 29.762 0.375 0.000 1.709 429 H HN 0.879 nan 8.280 nan 0.000 0.537 430 G N 0.726 109.787 108.800 0.436 0.000 3.829 430 G HA2 0.077 3.924 3.960 -0.189 0.000 0.279 430 G HA3 0.077 3.924 3.960 -0.189 0.000 0.279 430 G C -0.323 174.845 174.900 0.447 0.000 1.008 430 G CA -0.143 45.196 45.100 0.398 0.000 0.840 430 G HN 0.132 nan 8.290 nan 0.000 0.474 431 F N 0.654 120.617 119.950 0.022 0.000 2.364 431 F HA 0.645 5.059 4.527 -0.189 0.000 0.316 431 F C -0.072 175.717 175.800 -0.018 0.000 1.133 431 F CA -1.966 56.019 58.000 -0.026 0.000 1.051 431 F CB 1.075 40.006 39.000 -0.116 0.000 1.342 431 F HN -0.094 nan 8.300 nan 0.000 0.507 432 D N 0.266 120.742 120.400 0.127 0.000 2.696 432 D HA 0.231 4.758 4.640 -0.189 0.000 0.251 432 D C 0.214 176.502 176.300 -0.020 0.000 1.188 432 D CA -0.387 53.639 54.000 0.043 0.000 0.876 432 D CB 1.467 42.278 40.800 0.017 0.000 1.334 432 D HN 0.299 nan 8.370 nan 0.000 0.540 433 L N 4.192 125.373 121.223 -0.069 0.000 2.217 433 L HA 0.214 4.441 4.340 -0.189 0.000 0.211 433 L C 1.937 178.661 176.870 -0.244 0.000 1.107 433 L CA 1.934 56.658 54.840 -0.193 0.000 0.783 433 L CB -0.588 41.280 42.059 -0.318 0.000 0.919 433 L HN 0.574 nan 8.230 nan 0.000 0.442 434 A N -0.458 122.281 122.820 -0.135 0.000 1.841 434 A HA -0.078 4.128 4.320 -0.189 0.000 0.214 434 A C 2.474 179.911 177.584 -0.245 0.000 1.195 434 A CA 1.692 53.614 52.037 -0.192 0.000 0.611 434 A CB -1.235 17.852 19.000 0.146 0.000 0.835 434 A HN 0.471 nan 8.150 nan 0.000 0.443 435 A N -0.064 122.690 122.820 -0.110 0.000 1.892 435 A HA -0.187 4.019 4.320 -0.189 0.000 0.218 435 A C 2.151 179.634 177.584 -0.168 0.000 1.188 435 A CA 1.804 53.766 52.037 -0.125 0.000 0.631 435 A CB -0.722 18.204 19.000 -0.125 0.000 0.822 435 A HN 0.521 nan 8.150 nan 0.000 0.447 436 I N -0.442 120.058 120.570 -0.116 0.000 2.315 436 I HA -0.272 3.785 4.170 -0.189 0.000 0.248 436 I C 2.318 178.451 176.117 0.028 0.000 1.117 436 I CA 1.460 62.788 61.300 0.047 0.000 1.404 436 I CB -0.548 37.494 38.000 0.070 0.000 1.071 436 I HN 0.487 nan 8.210 nan 0.000 0.419 437 N N 0.691 119.236 118.700 -0.257 0.000 2.084 437 N HA -0.170 4.456 4.740 -0.189 0.000 0.190 437 N C 1.959 177.350 175.510 -0.199 0.000 1.030 437 N CA 1.061 53.856 53.050 -0.424 0.000 0.849 437 N CB -0.017 37.663 38.487 -1.345 0.000 1.012 437 N HN 0.254 nan 8.380 nan 0.000 0.423 438 L N 0.595 121.700 121.223 -0.195 0.000 2.056 438 L HA -0.165 4.061 4.340 -0.189 0.000 0.207 438 L C 2.573 179.439 176.870 -0.007 0.000 1.078 438 L CA 0.958 55.801 54.840 0.006 0.000 0.749 438 L CB -0.361 41.730 42.059 0.054 0.000 0.901 438 L HN 0.165 nan 8.230 nan 0.000 0.433 439 Q N 0.293 119.979 119.800 -0.190 0.000 2.124 439 Q HA -0.238 3.988 4.340 -0.189 0.000 0.202 439 Q C 2.212 178.195 176.000 -0.029 0.000 0.977 439 Q CA 1.569 57.085 55.803 -0.478 0.000 0.850 439 Q CB -0.054 27.821 28.738 -1.438 0.000 0.901 439 Q HN 0.131 nan 8.270 nan 0.000 0.429 440 R N -1.223 119.493 120.500 0.360 0.000 2.115 440 R HA -0.004 4.222 4.340 -0.189 0.000 0.226 440 R C 2.068 178.716 176.300 0.579 0.000 1.100 440 R CA 1.359 57.914 56.100 0.758 0.000 0.980 440 R CB -0.752 29.936 30.300 0.646 0.000 0.875 440 R HN 0.381 nan 8.270 nan 0.000 0.445 441 C N 0.007 119.452 119.300 0.241 0.000 2.425 441 C HA -0.030 4.316 4.460 -0.189 0.000 0.277 441 C C 2.430 177.384 174.990 -0.060 0.000 1.280 441 C CA 0.841 59.617 59.018 -0.403 0.000 1.744 441 C CB -0.815 26.738 27.740 -0.311 0.000 1.989 441 C HN 0.504 nan 8.230 nan 0.000 0.491 442 R N 0.689 121.295 120.500 0.177 0.000 2.062 442 R HA -0.118 4.108 4.340 -0.189 0.000 0.231 442 R C 1.986 178.481 176.300 0.325 0.000 1.136 442 R CA 1.765 58.027 56.100 0.269 0.000 0.948 442 R CB -0.662 29.873 30.300 0.391 0.000 0.845 442 R HN 0.465 nan 8.270 nan 0.000 0.430 443 D N 0.648 121.351 120.400 0.505 0.000 2.133 443 D HA -0.214 4.312 4.640 -0.189 0.000 0.192 443 D C 1.376 177.970 176.300 0.490 0.000 1.001 443 D CA 1.491 55.811 54.000 0.533 0.000 0.844 443 D CB -0.218 41.061 40.800 0.799 0.000 0.944 443 D HN 0.384 nan 8.370 nan 0.000 0.447 444 H N -1.079 118.191 119.070 0.332 0.000 2.553 444 H HA 0.194 4.636 4.556 -0.190 0.000 0.269 444 H C 0.920 176.243 175.328 -0.009 0.000 1.011 444 H CA 0.207 56.415 56.048 0.266 0.000 1.150 444 H CB -0.112 29.925 29.762 0.458 0.000 1.339 444 H HN 0.298 nan 8.280 nan 0.000 0.604 445 G N 1.907 110.662 108.800 -0.074 0.000 2.371 445 G HA2 -0.281 3.565 3.960 -0.189 0.000 0.299 445 G HA3 -0.281 3.565 3.960 -0.189 0.000 0.299 445 G C 0.266 174.980 174.900 -0.310 0.000 1.014 445 G CA -0.094 44.610 45.100 -0.660 0.000 1.097 445 G HN 0.155 nan 8.290 nan 0.000 0.512 446 M N -0.277 119.252 119.600 -0.118 0.000 2.243 446 M HA 0.258 4.624 4.480 -0.189 0.000 0.341 446 M C -1.831 174.547 176.300 0.130 0.000 1.130 446 M CA -1.968 53.326 55.300 -0.010 0.000 1.162 446 M CB 0.156 32.657 32.600 -0.165 0.000 1.497 446 M HN 0.006 nan 8.290 nan 0.000 0.456 447 P HA 0.245 nan 4.420 nan 0.000 0.281 447 P C 0.089 177.525 177.300 0.226 0.000 1.249 447 P CA -0.261 62.900 63.100 0.102 0.000 0.810 447 P CB 0.636 32.173 31.700 -0.272 0.000 1.008 448 G N 0.343 109.203 108.800 0.100 0.000 2.712 448 G HA2 -0.119 3.728 3.960 -0.189 0.000 0.258 448 G HA3 -0.119 3.728 3.960 -0.189 0.000 0.258 448 G C 0.374 175.447 174.900 0.289 0.000 1.241 448 G CA 0.011 45.204 45.100 0.155 0.000 0.923 448 G HN 0.482 nan 8.290 nan 0.000 0.548 449 Y N 0.145 120.517 120.300 0.120 0.000 2.165 449 Y HA -0.173 4.263 4.550 -0.190 0.000 0.286 449 Y C 2.555 178.531 175.900 0.127 0.000 1.155 449 Y CA 2.346 60.533 58.100 0.146 0.000 1.164 449 Y CB -0.017 38.450 38.460 0.011 0.000 0.978 449 Y HN 0.404 nan 8.280 nan 0.000 0.513 450 N N -0.438 118.257 118.700 -0.008 0.000 2.396 450 N HA -0.114 4.513 4.740 -0.189 0.000 0.180 450 N C 1.895 177.339 175.510 -0.110 0.000 1.028 450 N CA 1.220 54.198 53.050 -0.120 0.000 0.893 450 N CB -0.190 38.276 38.487 -0.035 0.000 0.967 450 N HN 0.327 nan 8.380 nan 0.000 0.440 451 S N -0.314 115.302 115.700 -0.140 0.000 2.368 451 S HA -0.066 4.290 4.470 -0.189 0.000 0.224 451 S C 1.581 175.983 174.600 -0.330 0.000 1.029 451 S CA 0.691 58.721 58.200 -0.284 0.000 0.988 451 S CB -0.269 62.653 63.200 -0.464 0.000 0.838 451 S HN 0.489 nan 8.310 nan 0.000 0.462 452 W N 1.943 123.243 121.300 0.001 0.000 2.402 452 W HA 0.074 4.621 4.660 -0.188 0.000 0.286 452 W C 2.525 179.083 176.519 0.064 0.000 1.221 452 W CA -0.001 57.368 57.345 0.040 0.000 1.257 452 W CB -0.030 29.434 29.460 0.006 0.000 1.120 452 W HN 0.094 nan 8.180 nan 0.000 0.551 453 R N -0.124 120.407 120.500 0.051 0.000 2.073 453 R HA -0.011 4.216 4.340 -0.189 0.000 0.229 453 R C 2.396 178.718 176.300 0.036 0.000 1.120 453 R CA 1.420 57.497 56.100 -0.038 0.000 0.967 453 R CB -1.464 28.679 30.300 -0.262 0.000 0.862 453 R HN 0.320 nan 8.270 nan 0.000 0.436 454 G N 0.903 109.710 108.800 0.012 0.000 2.459 454 G HA2 -0.317 3.529 3.960 -0.189 0.000 0.217 454 G HA3 -0.317 3.529 3.960 -0.189 0.000 0.217 454 G C 1.366 176.316 174.900 0.084 0.000 1.183 454 G CA 0.624 45.737 45.100 0.022 0.000 0.776 454 G HN 0.306 nan 8.290 nan 0.000 0.552 455 F N 1.044 120.974 119.950 -0.034 0.000 2.154 455 F HA -0.153 4.260 4.527 -0.190 0.000 0.301 455 F C 2.093 177.952 175.800 0.097 0.000 1.087 455 F CA 1.335 59.347 58.000 0.020 0.000 1.274 455 F CB -0.175 38.846 39.000 0.035 0.000 1.009 455 F HN 0.155 nan 8.300 nan 0.000 0.485 456 c N 1.200 119.944 118.600 0.240 0.000 2.625 456 c HA 0.394 4.851 4.570 -0.189 0.000 0.285 456 c C 1.568 175.724 174.090 0.109 0.000 1.279 456 c CA 0.432 56.862 56.329 0.168 0.000 1.698 456 c CB -1.626 41.042 42.510 0.263 0.000 1.821 456 c HN 0.856 nan 8.230 nan 0.000 0.600 457 G N 1.506 110.331 108.800 0.041 0.000 2.338 457 G HA2 -0.252 3.595 3.960 -0.189 0.000 0.296 457 G HA3 -0.252 3.595 3.960 -0.189 0.000 0.296 457 G C -0.268 174.653 174.900 0.035 0.000 1.040 457 G CA 0.162 45.273 45.100 0.019 0.000 1.004 457 G HN 0.576 nan 8.290 nan 0.000 0.509 458 L N 0.382 121.627 121.223 0.037 0.000 2.330 458 L HA 0.609 4.836 4.340 -0.189 0.000 0.271 458 L C 1.288 178.156 176.870 -0.004 0.000 1.013 458 L CA -0.674 54.180 54.840 0.024 0.000 0.816 458 L CB 1.849 43.928 42.059 0.033 0.000 1.287 458 L HN 0.411 nan 8.230 nan 0.000 0.435 459 S N 1.458 117.156 115.700 -0.003 0.000 2.559 459 S HA 0.144 4.500 4.470 -0.189 0.000 0.282 459 S C -0.521 174.063 174.600 -0.027 0.000 1.336 459 S CA -0.511 57.685 58.200 -0.006 0.000 1.037 459 S CB 0.380 63.584 63.200 0.006 0.000 0.853 459 S HN 0.574 nan 8.310 nan 0.000 0.523 460 Q N 1.476 121.263 119.800 -0.022 0.000 2.310 460 Q HA 0.509 4.735 4.340 -0.189 0.000 0.270 460 Q C -2.806 173.200 176.000 0.009 0.000 1.025 460 Q CA -1.829 53.955 55.803 -0.032 0.000 0.772 460 Q CB 1.610 30.321 28.738 -0.045 0.000 1.253 460 Q HN 0.426 nan 8.270 nan 0.000 0.450 461 P HA 0.159 nan 4.420 nan 0.000 0.277 461 P C -0.109 177.217 177.300 0.044 0.000 1.240 461 P CA -0.371 62.760 63.100 0.051 0.000 0.798 461 P CB 0.878 32.626 31.700 0.079 0.000 0.979 462 K N -0.801 119.620 120.400 0.034 0.000 2.517 462 K HA 0.180 4.386 4.320 -0.189 0.000 0.210 462 K C 0.335 176.948 176.600 0.022 0.000 1.166 462 K CA 0.363 56.669 56.287 0.031 0.000 1.030 462 K CB 0.386 32.907 32.500 0.034 0.000 0.974 462 K HN 0.557 nan 8.250 nan 0.000 0.585 463 T N -2.468 112.098 114.554 0.020 0.000 2.916 463 T HA 0.368 4.604 4.350 -0.189 0.000 0.292 463 T C 1.081 175.787 174.700 0.009 0.000 1.064 463 T CA -0.895 61.213 62.100 0.013 0.000 1.011 463 T CB 1.759 70.637 68.868 0.017 0.000 1.152 463 T HN -0.111 nan 8.240 nan 0.000 0.510 464 L N 0.643 121.867 121.223 0.002 0.000 1.971 464 L HA -0.144 4.082 4.340 -0.189 0.000 0.215 464 L C 2.610 179.485 176.870 0.008 0.000 1.072 464 L CA 2.327 57.168 54.840 0.001 0.000 0.758 464 L CB -0.575 41.484 42.059 -0.001 0.000 0.889 464 L HN 0.849 nan 8.230 nan 0.000 0.433 465 K N 0.248 120.655 120.400 0.010 0.000 2.127 465 K HA -0.167 4.040 4.320 -0.189 0.000 0.208 465 K C 1.810 178.420 176.600 0.017 0.000 1.047 465 K CA 1.876 58.171 56.287 0.012 0.000 0.927 465 K CB -1.002 31.505 32.500 0.012 0.000 0.716 465 K HN 0.500 nan 8.250 nan 0.000 0.450 466 G N 0.468 109.280 108.800 0.020 0.000 2.414 466 G HA2 -0.210 3.636 3.960 -0.189 0.000 0.215 466 G HA3 -0.210 3.636 3.960 -0.189 0.000 0.215 466 G C 1.435 176.357 174.900 0.037 0.000 1.188 466 G CA 0.758 45.874 45.100 0.028 0.000 0.783 466 G HN 0.339 nan 8.290 nan 0.000 0.537 467 L N 0.551 121.795 121.223 0.036 0.000 2.079 467 L HA -0.068 4.158 4.340 -0.189 0.000 0.210 467 L C 2.882 179.768 176.870 0.027 0.000 1.081 467 L CA 1.895 56.760 54.840 0.042 0.000 0.752 467 L CB -0.581 41.489 42.059 0.017 0.000 0.896 467 L HN 0.324 nan 8.230 nan 0.000 0.433 468 Q N -1.338 118.473 119.800 0.017 0.000 2.030 468 Q HA -0.212 4.015 4.340 -0.189 0.000 0.204 468 Q C 1.986 177.996 176.000 0.017 0.000 0.986 468 Q CA 2.549 58.359 55.803 0.012 0.000 0.843 468 Q CB -0.338 28.406 28.738 0.010 0.000 0.904 468 Q HN 0.563 nan 8.270 nan 0.000 0.420 469 T N 0.391 114.958 114.554 0.022 0.000 2.684 469 T HA -0.136 4.100 4.350 -0.189 0.000 0.267 469 T C 1.984 176.702 174.700 0.030 0.000 1.036 469 T CA 1.367 63.481 62.100 0.023 0.000 1.148 469 T CB -0.354 68.528 68.868 0.022 0.000 0.863 469 T HN 0.042 nan 8.240 nan 0.000 0.436 470 V N 1.462 121.403 119.914 0.045 0.000 2.358 470 V HA -0.041 3.966 4.120 -0.189 0.000 0.246 470 V C 2.254 178.381 176.094 0.055 0.000 1.047 470 V CA 1.388 63.725 62.300 0.062 0.000 1.035 470 V CB -0.552 31.333 31.823 0.105 0.000 0.658 470 V HN 0.480 nan 8.190 nan 0.000 0.452 471 L N -0.942 120.304 121.223 0.038 0.000 2.599 471 L HA 0.097 4.323 4.340 -0.189 0.000 0.230 471 L C 1.190 178.064 176.870 0.006 0.000 1.141 471 L CA 0.295 55.144 54.840 0.014 0.000 0.877 471 L CB -0.616 41.436 42.059 -0.013 0.000 1.009 471 L HN 0.295 nan 8.230 nan 0.000 0.447 472 K N 1.412 121.819 120.400 0.012 0.000 3.012 472 K HA -0.225 3.982 4.320 -0.189 0.000 0.259 472 K C -0.127 176.474 176.600 0.001 0.000 0.989 472 K CA 0.496 56.788 56.287 0.007 0.000 0.728 472 K CB -1.192 31.312 32.500 0.006 0.000 1.260 472 K HN 0.365 nan 8.250 nan 0.000 0.480 473 N N -0.019 118.681 118.700 -0.000 0.000 2.455 473 N HA 0.153 4.779 4.740 -0.189 0.000 0.285 473 N C -0.069 175.439 175.510 -0.002 0.000 1.080 473 N CA -0.550 52.498 53.050 -0.004 0.000 0.932 473 N CB 1.731 40.212 38.487 -0.010 0.000 1.610 473 N HN 0.025 nan 8.380 nan 0.000 0.493 474 K N 2.669 123.070 120.400 0.000 0.000 2.029 474 K HA 0.155 4.362 4.320 -0.189 0.000 0.205 474 K C 1.856 178.457 176.600 0.002 0.000 1.042 474 K CA 0.815 57.103 56.287 0.002 0.000 0.949 474 K CB -0.021 32.481 32.500 0.004 0.000 0.740 474 K HN 0.670 nan 8.250 nan 0.000 0.442 475 I N 0.357 120.929 120.570 0.003 0.000 2.830 475 I HA -0.118 3.938 4.170 -0.189 0.000 0.263 475 I C 1.743 177.862 176.117 0.005 0.000 1.230 475 I CA 0.672 61.975 61.300 0.005 0.000 1.480 475 I CB 0.070 38.075 38.000 0.008 0.000 1.095 475 I HN 0.119 nan 8.210 nan 0.000 0.455 476 L N 2.207 123.430 121.223 0.000 0.000 2.027 476 L HA 0.009 4.236 4.340 -0.189 0.000 0.206 476 L C 2.653 179.519 176.870 -0.006 0.000 1.074 476 L CA 2.254 57.092 54.840 -0.003 0.000 0.745 476 L CB -1.083 40.967 42.059 -0.015 0.000 0.898 476 L HN 0.277 nan 8.230 nan 0.000 0.433 477 A N -0.547 122.266 122.820 -0.010 0.000 1.978 477 A HA -0.273 3.934 4.320 -0.189 0.000 0.220 477 A C 2.458 180.040 177.584 -0.003 0.000 1.170 477 A CA 2.010 54.039 52.037 -0.013 0.000 0.636 477 A CB -0.651 18.344 19.000 -0.008 0.000 0.810 477 A HN 0.552 nan 8.150 nan 0.000 0.448 478 K N -0.220 120.181 120.400 0.001 0.000 2.103 478 K HA -0.098 4.108 4.320 -0.189 0.000 0.204 478 K C 1.924 178.528 176.600 0.007 0.000 1.052 478 K CA 1.421 57.710 56.287 0.003 0.000 0.945 478 K CB -0.125 32.377 32.500 0.004 0.000 0.722 478 K HN 0.454 nan 8.250 nan 0.000 0.443 479 K N 0.304 120.711 120.400 0.012 0.000 2.007 479 K HA -0.086 4.120 4.320 -0.189 0.000 0.206 479 K C 2.053 178.675 176.600 0.038 0.000 1.047 479 K CA 0.747 57.045 56.287 0.018 0.000 0.937 479 K CB -0.159 32.354 32.500 0.023 0.000 0.718 479 K HN 0.017 nan 8.250 nan 0.000 0.438 480 L N 1.270 122.525 121.223 0.053 0.000 2.013 480 L HA -0.192 4.035 4.340 -0.189 0.000 0.212 480 L C 2.237 179.199 176.870 0.153 0.000 1.073 480 L CA 1.754 56.666 54.840 0.121 0.000 0.753 480 L CB -0.490 41.584 42.059 0.025 0.000 0.890 480 L HN 0.267 nan 8.230 nan 0.000 0.432 481 M N -1.284 118.347 119.600 0.051 0.000 2.175 481 M HA -0.172 4.195 4.480 -0.189 0.000 0.264 481 M C 1.758 178.052 176.300 -0.011 0.000 1.063 481 M CA 1.300 56.607 55.300 0.012 0.000 1.119 481 M CB -1.158 31.432 32.600 -0.017 0.000 1.377 481 M HN 0.205 nan 8.290 nan 0.000 0.415 482 D N 0.125 120.520 120.400 -0.008 0.000 2.224 482 D HA -0.020 4.506 4.640 -0.189 0.000 0.205 482 D C 2.139 178.406 176.300 -0.055 0.000 0.965 482 D CA 0.864 54.846 54.000 -0.028 0.000 0.852 482 D CB 0.003 40.792 40.800 -0.018 0.000 0.947 482 D HN 0.303 nan 8.370 nan 0.000 0.494 483 L N -1.254 119.928 121.223 -0.069 0.000 2.202 483 L HA -0.022 4.204 4.340 -0.189 0.000 0.205 483 L C 1.397 178.096 176.870 -0.285 0.000 1.083 483 L CA 0.647 55.361 54.840 -0.209 0.000 0.790 483 L CB 0.034 41.906 42.059 -0.312 0.000 0.942 483 L HN 0.020 nan 8.230 nan 0.000 0.452 484 Y N -0.903 119.340 120.300 -0.095 0.000 2.458 484 Y HA 0.096 4.533 4.550 -0.189 0.000 0.254 484 Y C 1.270 176.988 175.900 -0.303 0.000 1.120 484 Y CA -0.434 57.584 58.100 -0.137 0.000 1.282 484 Y CB 0.292 38.689 38.460 -0.105 0.000 1.109 484 Y HN -0.040 nan 8.280 nan 0.000 0.526 485 K N -0.474 119.797 120.400 -0.215 0.000 3.553 485 K HA -0.273 3.934 4.320 -0.189 0.000 0.280 485 K C 0.463 176.666 176.600 -0.662 0.000 1.061 485 K CA 1.665 57.606 56.287 -0.576 0.000 1.101 485 K CB -1.443 30.419 32.500 -1.064 0.000 1.421 485 K HN 0.326 nan 8.250 nan 0.000 0.440 486 T N -1.492 112.807 114.554 -0.425 0.000 3.012 486 T HA 0.376 4.613 4.350 -0.189 0.000 0.330 486 T C -2.860 171.777 174.700 -0.105 0.000 1.321 486 T CA -1.488 60.479 62.100 -0.221 0.000 1.067 486 T CB 1.952 70.731 68.868 -0.148 0.000 1.235 486 T HN -0.259 nan 8.240 nan 0.000 0.479 487 P HA 0.110 nan 4.420 nan 0.000 0.234 487 P C 0.602 177.912 177.300 0.017 0.000 1.167 487 P CA 0.501 63.588 63.100 -0.021 0.000 0.763 487 P CB 0.164 31.910 31.700 0.077 0.000 0.835 488 D N -0.785 119.619 120.400 0.007 0.000 2.183 488 D HA -0.084 4.443 4.640 -0.189 0.000 0.203 488 D C 1.336 177.627 176.300 -0.016 0.000 0.969 488 D CA 0.997 55.009 54.000 0.019 0.000 0.842 488 D CB -0.552 40.267 40.800 0.032 0.000 0.957 488 D HN 0.075 nan 8.370 nan 0.000 0.484 489 N N -0.090 118.580 118.700 -0.050 0.000 2.412 489 N HA 0.079 4.706 4.740 -0.189 0.000 0.184 489 N C 0.142 175.507 175.510 -0.241 0.000 1.101 489 N CA -0.017 53.004 53.050 -0.050 0.000 0.881 489 N CB 0.241 38.786 38.487 0.098 0.000 0.969 489 N HN 0.249 nan 8.380 nan 0.000 0.459 490 I N 1.936 122.192 120.570 -0.524 0.000 2.662 490 I HA -0.079 3.977 4.170 -0.189 0.000 0.285 490 I C 0.070 175.999 176.117 -0.313 0.000 1.161 490 I CA 0.075 60.831 61.300 -0.906 0.000 1.415 490 I CB 0.218 37.780 38.000 -0.731 0.000 1.385 490 I HN -0.094 nan 8.210 nan 0.000 0.552 491 D N 6.533 126.821 120.400 -0.187 0.000 2.487 491 D HA -0.068 4.458 4.640 -0.189 0.000 0.243 491 D C 1.241 177.592 176.300 0.085 0.000 1.154 491 D CA 0.003 54.044 54.000 0.067 0.000 0.876 491 D CB 1.162 42.087 40.800 0.208 0.000 1.161 491 D HN 0.439 nan 8.370 nan 0.000 0.478 492 I N 3.427 124.062 120.570 0.109 0.000 2.181 492 I HA -0.277 3.779 4.170 -0.189 0.000 0.247 492 I C 1.765 177.948 176.117 0.110 0.000 1.081 492 I CA 1.448 62.811 61.300 0.105 0.000 1.340 492 I CB -0.347 37.594 38.000 -0.098 0.000 1.036 492 I HN 0.645 nan 8.210 nan 0.000 0.417 493 W N 0.644 121.944 121.300 -0.001 0.000 2.322 493 W HA -0.248 4.298 4.660 -0.191 0.000 0.326 493 W C 2.530 179.082 176.519 0.055 0.000 1.224 493 W CA 2.270 59.652 57.345 0.061 0.000 1.257 493 W CB -0.707 28.827 29.460 0.123 0.000 1.174 493 W HN 0.201 nan 8.180 nan 0.000 0.460 494 I N 1.272 121.841 120.570 -0.002 0.000 2.315 494 I HA -0.079 3.977 4.170 -0.189 0.000 0.248 494 I C 2.203 178.142 176.117 -0.297 0.000 1.117 494 I CA 2.090 63.182 61.300 -0.347 0.000 1.404 494 I CB -1.665 36.359 38.000 0.040 0.000 1.071 494 I HN 0.208 nan 8.210 nan 0.000 0.419 495 G N 0.553 109.214 108.800 -0.231 0.000 2.476 495 G HA2 -0.284 3.563 3.960 -0.189 0.000 0.218 495 G HA3 -0.284 3.563 3.960 -0.189 0.000 0.218 495 G C 1.625 176.341 174.900 -0.306 0.000 1.164 495 G CA 0.854 45.682 45.100 -0.453 0.000 0.768 495 G HN 0.515 nan 8.290 nan 0.000 0.560 496 G N 0.226 108.987 108.800 -0.064 0.000 2.430 496 G HA2 -0.103 3.743 3.960 -0.189 0.000 0.216 496 G HA3 -0.103 3.743 3.960 -0.189 0.000 0.216 496 G C 1.545 176.392 174.900 -0.088 0.000 1.146 496 G CA 0.729 45.848 45.100 0.031 0.000 0.793 496 G HN 0.522 nan 8.290 nan 0.000 0.537 497 N N 0.297 118.849 118.700 -0.245 0.000 2.461 497 N HA 0.250 4.876 4.740 -0.189 0.000 0.188 497 N C 1.929 177.319 175.510 -0.200 0.000 1.134 497 N CA 0.476 53.370 53.050 -0.260 0.000 0.878 497 N CB 0.245 38.440 38.487 -0.488 0.000 0.972 497 N HN 0.308 nan 8.380 nan 0.000 0.456 498 A N 0.366 123.073 122.820 -0.188 0.000 2.147 498 A HA 0.063 4.269 4.320 -0.189 0.000 0.211 498 A C 0.460 177.994 177.584 -0.083 0.000 1.160 498 A CA 0.134 52.086 52.037 -0.142 0.000 0.781 498 A CB 0.149 19.043 19.000 -0.176 0.000 0.842 498 A HN 0.219 nan 8.150 nan 0.000 0.475 499 E N 1.546 121.714 120.200 -0.052 0.000 2.324 499 E HA 0.244 4.480 4.350 -0.189 0.000 0.271 499 E C -2.373 174.218 176.600 -0.014 0.000 1.028 499 E CA -1.986 54.415 56.400 0.001 0.000 0.890 499 E CB 0.172 29.909 29.700 0.062 0.000 1.004 499 E HN 0.203 nan 8.360 nan 0.000 0.431 500 P HA -0.149 nan 4.420 nan 0.000 0.269 500 P C -0.469 176.820 177.300 -0.019 0.000 1.200 500 P CA 0.786 63.877 63.100 -0.015 0.000 0.779 500 P CB 0.455 32.151 31.700 -0.006 0.000 0.841 501 M N 1.225 120.808 119.600 -0.028 0.000 2.235 501 M HA 0.198 4.564 4.480 -0.189 0.000 0.351 501 M C 0.611 176.893 176.300 -0.030 0.000 1.178 501 M CA -0.806 54.469 55.300 -0.040 0.000 1.143 501 M CB 0.601 33.173 32.600 -0.046 0.000 1.530 501 M HN 0.133 nan 8.290 nan 0.000 0.461 502 V N -0.163 119.731 119.914 -0.033 0.000 3.503 502 V HA 0.148 4.154 4.120 -0.189 0.000 0.300 502 V C 0.418 176.497 176.094 -0.025 0.000 1.099 502 V CA -0.577 61.712 62.300 -0.019 0.000 1.117 502 V CB 0.274 32.091 31.823 -0.010 0.000 1.122 502 V HN 0.868 nan 8.190 nan 0.000 0.476 503 E N 1.477 121.666 120.200 -0.018 0.000 2.417 503 E HA 0.078 4.314 4.350 -0.189 0.000 0.261 503 E C 0.260 176.840 176.600 -0.034 0.000 1.000 503 E CA 0.126 56.513 56.400 -0.022 0.000 0.919 503 E CB 0.178 29.869 29.700 -0.015 0.000 0.955 503 E HN 0.715 nan 8.360 nan 0.000 0.455 504 R N 0.633 121.107 120.500 -0.043 0.000 4.000 504 R HA -0.200 4.026 4.340 -0.189 0.000 0.348 504 R C 0.264 176.518 176.300 -0.076 0.000 1.204 504 R CA 1.021 57.086 56.100 -0.058 0.000 0.987 504 R CB -2.417 27.855 30.300 -0.048 0.000 1.446 504 R HN 0.661 nan 8.270 nan 0.000 0.555 505 G N -0.895 107.860 108.800 -0.076 0.000 3.107 505 G HA2 0.638 4.485 3.960 -0.189 0.000 0.232 505 G HA3 0.638 4.485 3.960 -0.189 0.000 0.232 505 G C 0.372 175.211 174.900 -0.101 0.000 1.339 505 G CA -0.497 44.544 45.100 -0.099 0.000 1.033 505 G HN 0.035 nan 8.290 nan 0.000 0.567 506 R N -0.878 119.546 120.500 -0.127 0.000 2.527 506 R HA 0.261 4.487 4.340 -0.189 0.000 0.402 506 R C -0.198 175.978 176.300 -0.207 0.000 0.933 506 R CA 0.046 56.091 56.100 -0.092 0.000 1.171 506 R CB 0.384 30.731 30.300 0.079 0.000 1.612 506 R HN 0.558 nan 8.270 nan 0.000 0.546 507 V N -3.959 115.806 119.914 -0.250 0.000 3.130 507 V HA 0.932 4.938 4.120 -0.189 0.000 0.310 507 V C 0.381 176.394 176.094 -0.135 0.000 1.158 507 V CA -0.867 61.274 62.300 -0.264 0.000 1.029 507 V CB 1.709 33.269 31.823 -0.440 0.000 1.057 507 V HN 0.037 nan 8.190 nan 0.000 0.436 508 G N 0.290 109.038 108.800 -0.087 0.000 2.494 508 G HA2 0.560 4.406 3.960 -0.189 0.000 0.270 508 G HA3 0.560 4.406 3.960 -0.189 0.000 0.270 508 G C -1.912 172.986 174.900 -0.004 0.000 1.423 508 G CA -0.578 44.504 45.100 -0.030 0.000 1.055 508 G HN 0.646 nan 8.290 nan 0.000 0.536 509 P HA -0.057 nan 4.420 nan 0.000 0.212 509 P C 2.202 179.546 177.300 0.073 0.000 1.180 509 P CA 0.296 63.439 63.100 0.072 0.000 0.906 509 P CB -0.031 31.717 31.700 0.080 0.000 0.782 510 L N -1.033 120.239 121.223 0.081 0.000 2.034 510 L HA -0.208 4.018 4.340 -0.189 0.000 0.217 510 L C 2.153 179.056 176.870 0.056 0.000 1.077 510 L CA 2.112 57.007 54.840 0.093 0.000 0.769 510 L CB -1.607 40.532 42.059 0.133 0.000 0.890 510 L HN -0.119 nan 8.230 nan 0.000 0.435 511 L N -0.696 120.539 121.223 0.020 0.000 2.072 511 L HA -0.002 4.224 4.340 -0.189 0.000 0.205 511 L C 2.652 179.481 176.870 -0.068 0.000 1.079 511 L CA 1.869 56.696 54.840 -0.021 0.000 0.752 511 L CB -1.677 40.351 42.059 -0.052 0.000 0.906 511 L HN 0.350 nan 8.230 nan 0.000 0.436 512 A N -1.607 121.165 122.820 -0.079 0.000 2.019 512 A HA -0.277 3.929 4.320 -0.189 0.000 0.219 512 A C 2.592 179.996 177.584 -0.300 0.000 1.164 512 A CA 1.724 53.695 52.037 -0.109 0.000 0.644 512 A CB -1.246 17.749 19.000 -0.008 0.000 0.805 512 A HN 0.588 nan 8.150 nan 0.000 0.449 513 c N -0.566 117.858 118.600 -0.292 0.000 2.489 513 c HA 0.053 4.509 4.570 -0.189 0.000 0.279 513 c C 2.567 176.294 174.090 -0.605 0.000 1.266 513 c CA 1.051 56.929 56.329 -0.752 0.000 1.707 513 c CB -1.477 40.902 42.510 -0.218 0.000 2.059 513 c HN 0.575 nan 8.230 nan 0.000 0.481 514 L N 0.726 121.874 121.223 -0.123 0.000 1.989 514 L HA -0.157 4.069 4.340 -0.189 0.000 0.211 514 L C 2.784 179.739 176.870 0.142 0.000 1.071 514 L CA 1.638 56.551 54.840 0.122 0.000 0.749 514 L CB -0.876 41.243 42.059 0.100 0.000 0.890 514 L HN 0.432 nan 8.230 nan 0.000 0.431 515 L N -0.322 120.950 121.223 0.081 0.000 1.943 515 L HA -0.185 4.042 4.340 -0.189 0.000 0.215 515 L C 2.759 179.751 176.870 0.205 0.000 1.074 515 L CA 1.730 56.714 54.840 0.240 0.000 0.759 515 L CB -1.471 40.675 42.059 0.145 0.000 0.888 515 L HN 0.350 nan 8.230 nan 0.000 0.433 516 G N -0.447 108.321 108.800 -0.054 0.000 2.574 516 G HA2 -0.376 3.471 3.960 -0.189 0.000 0.220 516 G HA3 -0.376 3.471 3.960 -0.189 0.000 0.220 516 G C 1.722 176.646 174.900 0.040 0.000 1.173 516 G CA 1.271 46.340 45.100 -0.052 0.000 0.772 516 G HN 0.288 nan 8.290 nan 0.000 0.585 517 R N -0.228 120.170 120.500 -0.171 0.000 2.083 517 R HA -0.149 4.078 4.340 -0.189 0.000 0.237 517 R C 2.694 179.041 176.300 0.079 0.000 1.137 517 R CA 2.037 58.126 56.100 -0.020 0.000 0.951 517 R CB -0.321 29.859 30.300 -0.200 0.000 0.851 517 R HN 0.453 nan 8.270 nan 0.000 0.434 518 Q N -0.137 119.727 119.800 0.107 0.000 2.030 518 Q HA -0.161 4.065 4.340 -0.189 0.000 0.204 518 Q C 1.783 177.636 176.000 -0.246 0.000 0.986 518 Q CA 2.195 57.902 55.803 -0.160 0.000 0.843 518 Q CB -0.380 27.811 28.738 -0.911 0.000 0.904 518 Q HN 0.321 nan 8.270 nan 0.000 0.420 519 F N 0.791 120.722 119.950 -0.030 0.000 2.171 519 F HA -0.189 4.225 4.527 -0.189 0.000 0.300 519 F C 2.523 178.472 175.800 0.249 0.000 1.090 519 F CA 1.557 59.636 58.000 0.131 0.000 1.293 519 F CB -0.676 38.306 39.000 -0.029 0.000 1.013 519 F HN 0.280 nan 8.300 nan 0.000 0.486 520 Q N 0.958 120.956 119.800 0.330 0.000 2.077 520 Q HA -0.273 3.953 4.340 -0.189 0.000 0.206 520 Q C 2.019 178.129 176.000 0.183 0.000 0.989 520 Q CA 2.095 58.059 55.803 0.269 0.000 0.853 520 Q CB -0.433 28.445 28.738 0.232 0.000 0.907 520 Q HN 0.518 nan 8.270 nan 0.000 0.418 521 Q N -0.002 119.876 119.800 0.130 0.000 2.119 521 Q HA -0.138 4.088 4.340 -0.189 0.000 0.201 521 Q C 2.233 178.272 176.000 0.066 0.000 0.972 521 Q CA 1.583 57.438 55.803 0.085 0.000 0.847 521 Q CB -0.273 28.507 28.738 0.070 0.000 0.903 521 Q HN 0.605 nan 8.270 nan 0.000 0.433 522 I N -1.524 119.074 120.570 0.048 0.000 2.676 522 I HA -0.160 3.897 4.170 -0.189 0.000 0.259 522 I C 2.199 178.369 176.117 0.089 0.000 1.194 522 I CA 1.312 62.630 61.300 0.030 0.000 1.473 522 I CB -0.275 37.725 38.000 0.001 0.000 1.096 522 I HN -0.023 nan 8.210 nan 0.000 0.443 523 R N 0.970 121.474 120.500 0.007 0.000 2.057 523 R HA -0.101 4.125 4.340 -0.189 0.000 0.224 523 R C 1.671 177.808 176.300 -0.272 0.000 1.136 523 R CA 1.619 57.469 56.100 -0.416 0.000 0.968 523 R CB -0.355 29.477 30.300 -0.779 0.000 0.863 523 R HN 0.291 nan 8.270 nan 0.000 0.433 524 D N -0.027 120.349 120.400 -0.040 0.000 2.178 524 D HA -0.081 4.445 4.640 -0.189 0.000 0.201 524 D C 1.402 177.867 176.300 0.274 0.000 0.980 524 D CA 1.548 55.619 54.000 0.117 0.000 0.842 524 D CB -0.281 40.584 40.800 0.109 0.000 0.948 524 D HN 0.532 nan 8.370 nan 0.000 0.472 525 G N -0.186 108.773 108.800 0.265 0.000 3.314 525 G HA2 -0.043 3.804 3.960 -0.189 0.000 0.238 525 G HA3 -0.043 3.804 3.960 -0.189 0.000 0.238 525 G C -0.073 175.140 174.900 0.520 0.000 1.184 525 G CA -0.270 45.090 45.100 0.435 0.000 0.806 525 G HN -0.004 nan 8.290 nan 0.000 0.536 526 D N 0.339 120.954 120.400 0.358 0.000 2.359 526 D HA 0.150 4.677 4.640 -0.189 0.000 0.230 526 D C 1.404 177.603 176.300 -0.168 0.000 1.118 526 D CA -0.720 53.476 54.000 0.327 0.000 0.844 526 D CB 1.000 42.086 40.800 0.477 0.000 1.059 526 D HN 0.126 nan 8.370 nan 0.000 0.493 527 R N 2.861 123.022 120.500 -0.564 0.000 2.285 527 R HA -0.024 4.203 4.340 -0.189 0.000 0.213 527 R C 0.469 176.326 176.300 -0.738 0.000 1.068 527 R CA 0.926 56.400 56.100 -1.042 0.000 1.004 527 R CB -0.004 29.762 30.300 -0.889 0.000 0.873 527 R HN 0.356 nan 8.270 nan 0.000 0.467 528 F N -0.412 119.428 119.950 -0.184 0.000 2.708 528 F HA 0.188 4.598 4.527 -0.195 0.000 0.300 528 F C 0.155 175.974 175.800 0.032 0.000 1.118 528 F CA -0.837 57.094 58.000 -0.114 0.000 1.307 528 F CB 0.261 39.161 39.000 -0.167 0.000 0.986 528 F HN 0.086 nan 8.300 nan 0.000 0.522 529 W N 2.700 124.003 121.300 0.005 0.000 2.223 529 W HA -0.108 4.456 4.660 -0.160 0.000 0.334 529 W C 1.250 177.843 176.519 0.124 0.000 1.334 529 W CA -0.497 56.887 57.345 0.066 0.000 1.246 529 W CB 0.464 29.894 29.460 -0.051 0.000 1.184 529 W HN 0.500 nan 8.180 nan 0.000 0.563 530 W N 4.921 125.833 121.300 -0.647 0.000 2.374 530 W HA -0.159 4.428 4.660 -0.121 0.000 0.288 530 W C 1.070 177.678 176.519 0.148 0.000 1.218 530 W CA 1.456 58.789 57.345 -0.020 0.000 1.245 530 W CB -0.620 28.811 29.460 -0.049 0.000 1.126 530 W HN 0.451 nan 8.180 nan 0.000 0.545 531 E N 0.899 120.433 120.200 -1.110 0.000 2.216 531 E HA -0.162 4.075 4.350 -0.189 0.000 0.192 531 E C 0.378 177.080 176.600 0.169 0.000 0.988 531 E CA 0.217 56.306 56.400 -0.519 0.000 0.834 531 E CB -0.616 28.908 29.700 -0.294 0.000 0.772 531 E HN 0.051 nan 8.360 nan 0.000 0.479 532 N N 2.680 121.637 118.700 0.428 0.000 2.291 532 N HA -0.056 4.570 4.740 -0.189 0.000 0.281 532 N C -2.581 172.986 175.510 0.096 0.000 1.388 532 N CA -0.588 52.642 53.050 0.301 0.000 0.920 532 N CB 0.208 38.842 38.487 0.244 0.000 1.276 532 N HN -0.175 nan 8.380 nan 0.000 0.493 533 P HA -0.004 nan 4.420 nan 0.000 0.264 533 P C 0.986 178.279 177.300 -0.012 0.000 1.173 533 P CA 1.074 64.183 63.100 0.016 0.000 0.761 533 P CB 0.356 32.052 31.700 -0.007 0.000 0.794 534 G N 1.039 109.832 108.800 -0.012 0.000 2.417 534 G HA2 -0.342 3.505 3.960 -0.189 0.000 0.233 534 G HA3 -0.342 3.505 3.960 -0.189 0.000 0.233 534 G C 1.202 176.050 174.900 -0.085 0.000 1.103 534 G CA 0.278 45.350 45.100 -0.046 0.000 0.647 534 G HN 0.426 nan 8.290 nan 0.000 0.512 535 V N 0.044 119.889 119.914 -0.114 0.000 2.392 535 V HA 0.180 4.187 4.120 -0.189 0.000 0.249 535 V C 1.344 177.231 176.094 -0.345 0.000 1.059 535 V CA 2.199 64.353 62.300 -0.243 0.000 1.051 535 V CB -0.331 31.358 31.823 -0.224 0.000 0.658 535 V HN 0.387 nan 8.190 nan 0.000 0.455 536 F N -1.347 118.602 119.950 -0.002 0.000 2.620 536 F HA 0.477 4.928 4.527 -0.128 0.000 0.320 536 F C 0.506 176.262 175.800 -0.073 0.000 1.069 536 F CA -0.744 57.242 58.000 -0.024 0.000 0.953 536 F CB 1.932 40.970 39.000 0.063 0.000 1.322 536 F HN -0.149 nan 8.300 nan 0.000 0.479 537 T N -2.123 112.493 114.554 0.102 0.000 2.918 537 T HA 0.226 4.462 4.350 -0.189 0.000 0.283 537 T C 0.740 175.434 174.700 -0.010 0.000 1.001 537 T CA -0.358 61.738 62.100 -0.007 0.000 1.041 537 T CB 1.606 70.428 68.868 -0.076 0.000 1.028 537 T HN 0.816 nan 8.240 nan 0.000 0.511 538 E N 1.322 121.522 120.200 -0.001 0.000 2.150 538 E HA -0.125 4.112 4.350 -0.189 0.000 0.193 538 E C 1.947 178.549 176.600 0.004 0.000 0.985 538 E CA 1.036 57.447 56.400 0.017 0.000 0.814 538 E CB -0.100 29.614 29.700 0.023 0.000 0.752 538 E HN 0.730 nan 8.360 nan 0.000 0.466 539 K N 0.181 120.566 120.400 -0.026 0.000 2.167 539 K HA -0.075 4.131 4.320 -0.189 0.000 0.203 539 K C 2.295 178.870 176.600 -0.043 0.000 1.052 539 K CA 1.088 57.370 56.287 -0.009 0.000 0.956 539 K CB 0.059 32.559 32.500 0.000 0.000 0.735 539 K HN 0.185 nan 8.250 nan 0.000 0.451 540 Q N -0.073 119.596 119.800 -0.218 0.000 2.197 540 Q HA -0.171 4.055 4.340 -0.189 0.000 0.207 540 Q C 1.917 177.797 176.000 -0.200 0.000 0.984 540 Q CA 1.419 56.864 55.803 -0.597 0.000 0.869 540 Q CB 0.091 28.189 28.738 -1.067 0.000 0.906 540 Q HN 0.208 nan 8.270 nan 0.000 0.426 541 R N -0.024 120.449 120.500 -0.045 0.000 2.100 541 R HA -0.067 4.159 4.340 -0.189 0.000 0.220 541 R C 1.387 177.801 176.300 0.190 0.000 1.091 541 R CA 1.079 57.264 56.100 0.142 0.000 0.986 541 R CB 0.185 30.599 30.300 0.190 0.000 0.888 541 R HN 0.294 nan 8.270 nan 0.000 0.444 542 D N -0.060 120.414 120.400 0.124 0.000 2.269 542 D HA -0.046 4.480 4.640 -0.189 0.000 0.208 542 D C 1.626 177.995 176.300 0.114 0.000 0.963 542 D CA 0.833 54.906 54.000 0.122 0.000 0.864 542 D CB 0.092 40.945 40.800 0.088 0.000 0.936 542 D HN 0.014 nan 8.370 nan 0.000 0.505 543 S N 0.710 116.491 115.700 0.135 0.000 2.338 543 S HA -0.053 4.303 4.470 -0.189 0.000 0.218 543 S C 2.222 176.876 174.600 0.090 0.000 1.032 543 S CA 0.440 58.731 58.200 0.152 0.000 0.999 543 S CB -0.217 63.182 63.200 0.332 0.000 0.905 543 S HN 0.206 nan 8.310 nan 0.000 0.439 544 L N 1.269 122.542 121.223 0.083 0.000 1.963 544 L HA -0.235 3.991 4.340 -0.189 0.000 0.220 544 L C 1.868 178.666 176.870 -0.120 0.000 1.076 544 L CA 1.380 56.174 54.840 -0.076 0.000 0.772 544 L CB -0.911 41.003 42.059 -0.241 0.000 0.892 544 L HN 0.343 nan 8.230 nan 0.000 0.435 545 Q N -0.066 119.704 119.800 -0.049 0.000 2.425 545 Q HA -0.074 4.153 4.340 -0.189 0.000 0.213 545 Q C 0.941 176.950 176.000 0.016 0.000 0.950 545 Q CA 0.630 56.420 55.803 -0.021 0.000 0.979 545 Q CB -0.300 28.513 28.738 0.125 0.000 0.997 545 Q HN 0.135 nan 8.270 nan 0.000 0.509 546 K N -0.318 120.084 120.400 0.003 0.000 2.373 546 K HA 0.127 4.333 4.320 -0.189 0.000 0.200 546 K C 0.026 176.624 176.600 -0.004 0.000 1.054 546 K CA -0.166 56.128 56.287 0.011 0.000 1.065 546 K CB 0.468 32.977 32.500 0.016 0.000 0.886 546 K HN 0.313 nan 8.250 nan 0.000 0.546 547 V N 0.290 120.199 119.914 -0.009 0.000 3.096 547 V HA 0.530 4.537 4.120 -0.189 0.000 0.306 547 V C 0.127 176.258 176.094 0.061 0.000 1.088 547 V CA -0.414 61.903 62.300 0.028 0.000 1.129 547 V CB 1.104 32.994 31.823 0.112 0.000 1.014 547 V HN 0.282 nan 8.190 nan 0.000 0.486 548 S N 2.186 117.947 115.700 0.102 0.000 2.552 548 S HA 0.477 4.834 4.470 -0.189 0.000 0.272 548 S C -0.299 174.364 174.600 0.105 0.000 1.150 548 S CA -0.363 57.879 58.200 0.069 0.000 0.849 548 S CB 1.087 64.290 63.200 0.005 0.000 1.113 548 S HN 0.883 nan 8.310 nan 0.000 0.458 549 F N 1.932 121.811 119.950 -0.119 0.000 2.502 549 F HA 0.061 4.483 4.527 -0.174 0.000 0.298 549 F C 2.184 177.886 175.800 -0.164 0.000 1.111 549 F CA 1.405 59.313 58.000 -0.153 0.000 1.445 549 F CB 0.080 38.794 39.000 -0.476 0.000 1.081 549 F HN 0.667 nan 8.300 nan 0.000 0.558 550 S N -0.058 115.660 115.700 0.029 0.000 2.362 550 S HA -0.145 4.211 4.470 -0.189 0.000 0.221 550 S C 1.911 176.470 174.600 -0.069 0.000 1.032 550 S CA 1.017 59.198 58.200 -0.032 0.000 0.973 550 S CB -0.201 62.944 63.200 -0.093 0.000 0.849 550 S HN 0.308 nan 8.310 nan 0.000 0.465 551 R N 1.434 121.884 120.500 -0.083 0.000 2.092 551 R HA 0.039 4.265 4.340 -0.189 0.000 0.231 551 R C 2.155 178.342 176.300 -0.187 0.000 1.119 551 R CA 0.981 57.011 56.100 -0.116 0.000 0.970 551 R CB -0.778 29.456 30.300 -0.109 0.000 0.864 551 R HN 0.371 nan 8.270 nan 0.000 0.440 552 L N 0.338 121.404 121.223 -0.263 0.000 2.043 552 L HA -0.147 4.080 4.340 -0.189 0.000 0.212 552 L C 1.981 178.663 176.870 -0.313 0.000 1.075 552 L CA 1.795 56.384 54.840 -0.417 0.000 0.752 552 L CB -0.275 41.401 42.059 -0.640 0.000 0.891 552 L HN 0.311 nan 8.230 nan 0.000 0.432 553 I N -1.343 119.096 120.570 -0.219 0.000 2.286 553 I HA -0.369 3.687 4.170 -0.189 0.000 0.248 553 I C 2.430 178.491 176.117 -0.094 0.000 1.115 553 I CA 1.340 62.573 61.300 -0.112 0.000 1.392 553 I CB -0.520 37.484 38.000 0.007 0.000 1.065 553 I HN 0.450 nan 8.210 nan 0.000 0.418 554 c N 0.800 119.345 118.600 -0.092 0.000 2.462 554 c HA -0.133 4.323 4.570 -0.189 0.000 0.278 554 c C 2.320 176.352 174.090 -0.097 0.000 1.253 554 c CA 0.594 56.881 56.329 -0.070 0.000 1.713 554 c CB -1.104 41.371 42.510 -0.059 0.000 2.049 554 c HN 0.509 nan 8.230 nan 0.000 0.477 555 D N 0.990 121.310 120.400 -0.134 0.000 2.309 555 D HA -0.067 4.459 4.640 -0.189 0.000 0.212 555 D C 1.039 177.244 176.300 -0.158 0.000 0.968 555 D CA 1.055 54.968 54.000 -0.145 0.000 0.882 555 D CB -0.439 40.249 40.800 -0.185 0.000 0.918 555 D HN 0.525 nan 8.370 nan 0.000 0.503 556 N N -0.266 118.330 118.700 -0.174 0.000 2.365 556 N HA 0.077 4.703 4.740 -0.189 0.000 0.257 556 N C -0.426 174.964 175.510 -0.199 0.000 1.287 556 N CA 0.146 53.082 53.050 -0.189 0.000 0.882 556 N CB 1.414 39.779 38.487 -0.203 0.000 1.250 556 N HN 0.211 nan 8.380 nan 0.000 0.507 557 T N -3.719 110.713 114.554 -0.204 0.000 2.749 557 T HA 0.289 4.525 4.350 -0.189 0.000 0.310 557 T C -0.517 174.052 174.700 -0.218 0.000 1.496 557 T CA -0.554 61.417 62.100 -0.215 0.000 1.006 557 T CB 1.249 70.062 68.868 -0.092 0.000 1.457 557 T HN 0.064 nan 8.240 nan 0.000 0.497 558 H N 0.173 119.250 119.070 0.012 0.000 2.640 558 H HA 0.429 4.873 4.556 -0.187 0.000 0.312 558 H C 0.040 175.381 175.328 0.021 0.000 1.110 558 H CA -0.519 55.528 56.048 -0.000 0.000 1.098 558 H CB -0.089 29.649 29.762 -0.040 0.000 1.485 558 H HN 0.331 nan 8.280 nan 0.000 0.526 559 I N 2.200 122.840 120.570 0.117 0.000 2.301 559 I HA 0.018 4.075 4.170 -0.189 0.000 0.292 559 I C 1.152 177.354 176.117 0.142 0.000 1.046 559 I CA 0.180 61.566 61.300 0.144 0.000 1.282 559 I CB 0.950 39.033 38.000 0.138 0.000 1.409 559 I HN 0.286 nan 8.210 nan 0.000 0.484 560 T N 1.964 116.617 114.554 0.165 0.000 3.176 560 T HA 0.223 4.460 4.350 -0.189 0.000 0.263 560 T C 0.386 175.171 174.700 0.142 0.000 1.021 560 T CA -0.307 61.868 62.100 0.124 0.000 0.905 560 T CB -0.014 68.913 68.868 0.098 0.000 1.057 560 T HN 0.275 nan 8.240 nan 0.000 0.558 561 K N 2.477 123.015 120.400 0.229 0.000 2.621 561 K HA 0.496 4.703 4.320 -0.189 0.000 0.233 561 K C -0.561 176.187 176.600 0.246 0.000 0.972 561 K CA -0.535 55.904 56.287 0.254 0.000 0.988 561 K CB 1.676 34.408 32.500 0.387 0.000 1.187 561 K HN 0.336 nan 8.250 nan 0.000 0.471 562 V N -0.085 119.810 119.914 -0.032 0.000 2.919 562 V HA 0.777 4.784 4.120 -0.189 0.000 0.316 562 V C -2.598 173.154 176.094 -0.571 0.000 1.077 562 V CA -2.768 59.348 62.300 -0.306 0.000 0.977 562 V CB 2.022 33.751 31.823 -0.158 0.000 1.039 562 V HN 0.354 nan 8.190 nan 0.000 0.441 563 P HA 0.351 nan 4.420 nan 0.000 0.288 563 P C 0.386 177.446 177.300 -0.400 0.000 1.267 563 P CA -0.473 62.239 63.100 -0.647 0.000 0.815 563 P CB 1.678 32.961 31.700 -0.695 0.000 0.989 564 L N 2.040 123.007 121.223 -0.426 0.000 2.083 564 L HA -0.093 4.134 4.340 -0.189 0.000 0.209 564 L C 0.984 177.655 176.870 -0.332 0.000 1.083 564 L CA 1.898 56.468 54.840 -0.451 0.000 0.752 564 L CB -1.441 40.221 42.059 -0.662 0.000 0.899 564 L HN 0.457 nan 8.230 nan 0.000 0.433 565 H N -1.443 117.539 119.070 -0.148 0.000 2.718 565 H HA 0.449 4.888 4.556 -0.194 0.000 0.295 565 H C 1.103 176.310 175.328 -0.203 0.000 1.051 565 H CA -0.211 55.747 56.048 -0.151 0.000 1.260 565 H CB 0.805 30.516 29.762 -0.085 0.000 1.403 565 H HN 0.022 nan 8.280 nan 0.000 0.488 566 A N 2.713 125.391 122.820 -0.237 0.000 1.972 566 A HA -0.147 4.059 4.320 -0.189 0.000 0.219 566 A C 1.151 178.567 177.584 -0.281 0.000 1.169 566 A CA 1.233 53.047 52.037 -0.370 0.000 0.635 566 A CB -0.422 18.209 19.000 -0.615 0.000 0.810 566 A HN 0.404 nan 8.150 nan 0.000 0.446 567 F N 0.143 120.065 119.950 -0.046 0.000 2.569 567 F HA 0.096 4.510 4.527 -0.187 0.000 0.295 567 F C 1.161 176.943 175.800 -0.029 0.000 1.115 567 F CA -0.333 57.666 58.000 -0.001 0.000 1.450 567 F CB -0.441 38.601 39.000 0.071 0.000 1.107 567 F HN 0.164 nan 8.300 nan 0.000 0.563 568 Q N 0.846 120.725 119.800 0.131 0.000 2.443 568 Q HA 0.391 4.617 4.340 -0.189 0.000 0.232 568 Q C 0.237 176.269 176.000 0.053 0.000 1.026 568 Q CA -0.420 55.414 55.803 0.053 0.000 0.924 568 Q CB 0.165 28.941 28.738 0.063 0.000 1.256 568 Q HN 0.146 nan 8.270 nan 0.000 0.519 569 A N 2.722 125.559 122.820 0.028 0.000 2.484 569 A HA 0.248 4.454 4.320 -0.189 0.000 0.268 569 A C -0.375 177.243 177.584 0.057 0.000 1.114 569 A CA -0.382 51.684 52.037 0.048 0.000 0.780 569 A CB -0.424 18.591 19.000 0.026 0.000 1.061 569 A HN 0.568 nan 8.150 nan 0.000 0.505 570 N N 3.116 121.887 118.700 0.117 0.000 2.399 570 N HA 0.274 4.900 4.740 -0.189 0.000 0.284 570 N C -1.363 174.311 175.510 0.273 0.000 1.025 570 N CA -0.559 52.598 53.050 0.179 0.000 0.885 570 N CB 1.616 40.221 38.487 0.197 0.000 1.339 570 N HN 0.625 nan 8.380 nan 0.000 0.487 571 N N 1.187 119.973 118.700 0.143 0.000 2.443 571 N HA 0.187 4.813 4.740 -0.189 0.000 0.295 571 N C -0.838 174.628 175.510 -0.074 0.000 1.076 571 N CA -0.279 52.807 53.050 0.060 0.000 0.919 571 N CB 1.850 40.349 38.487 0.020 0.000 1.176 571 N HN 0.504 nan 8.380 nan 0.000 0.487 572 Y N 2.497 122.528 120.300 -0.449 0.000 2.310 572 Y HA 0.364 4.799 4.550 -0.191 0.000 0.326 572 Y C -1.552 174.151 175.900 -0.328 0.000 1.151 572 Y CA -0.082 57.543 58.100 -0.792 0.000 1.195 572 Y CB 1.015 38.680 38.460 -1.326 0.000 1.210 572 Y HN 0.633 nan 8.280 nan 0.000 0.483 573 P HA -0.201 nan 4.420 nan 0.000 0.535 573 P C 0.464 177.509 177.300 -0.425 0.000 0.558 573 P CA 1.161 63.926 63.100 -0.558 0.000 2.509 573 P CB -0.895 30.714 31.700 -0.152 0.000 1.141 574 H N 0.377 119.283 119.070 -0.273 0.000 2.256 574 H HA -0.038 4.404 4.556 -0.190 0.000 0.301 574 H C 0.613 175.922 175.328 -0.030 0.000 1.062 574 H CA 1.732 57.714 56.048 -0.111 0.000 1.283 574 H CB 0.028 29.755 29.762 -0.058 0.000 1.379 574 H HN 0.043 nan 8.280 nan 0.000 0.493 575 D N 0.192 120.728 120.400 0.228 0.000 2.324 575 D HA 0.009 4.535 4.640 -0.189 0.000 0.235 575 D C -0.565 175.830 176.300 0.158 0.000 1.095 575 D CA 0.287 54.372 54.000 0.141 0.000 0.871 575 D CB -0.061 40.745 40.800 0.010 0.000 0.906 575 D HN 0.109 nan 8.370 nan 0.000 0.522 576 F N 0.656 120.474 119.950 -0.219 0.000 2.450 576 F HA 0.409 4.827 4.527 -0.182 0.000 0.328 576 F C 0.667 176.340 175.800 -0.212 0.000 1.068 576 F CA -1.415 56.425 58.000 -0.266 0.000 1.007 576 F CB 1.457 40.145 39.000 -0.519 0.000 1.251 576 F HN -0.287 nan 8.300 nan 0.000 0.492 577 V N -1.502 118.374 119.914 -0.063 0.000 3.167 577 V HA 0.369 4.375 4.120 -0.189 0.000 0.293 577 V C -0.876 175.195 176.094 -0.038 0.000 1.379 577 V CA -1.199 61.065 62.300 -0.060 0.000 1.019 577 V CB 1.531 33.305 31.823 -0.082 0.000 1.115 577 V HN 0.733 nan 8.190 nan 0.000 0.442 578 D N 1.062 121.451 120.400 -0.019 0.000 2.378 578 D HA 0.063 4.589 4.640 -0.189 0.000 0.238 578 D C 1.084 177.373 176.300 -0.017 0.000 1.180 578 D CA 0.416 54.416 54.000 0.000 0.000 0.895 578 D CB 1.825 42.629 40.800 0.006 0.000 1.192 578 D HN 0.816 nan 8.370 nan 0.000 0.438 579 c N 1.347 119.944 118.600 -0.005 0.000 2.422 579 c HA -0.061 4.395 4.570 -0.189 0.000 0.286 579 c C 2.569 176.643 174.090 -0.027 0.000 1.412 579 c CA 0.400 56.717 56.329 -0.020 0.000 1.786 579 c CB -1.024 41.482 42.510 -0.007 0.000 1.835 579 c HN 0.483 nan 8.230 nan 0.000 0.533 580 S N -0.239 115.449 115.700 -0.020 0.000 2.528 580 S HA -0.052 4.304 4.470 -0.189 0.000 0.219 580 S C 1.426 176.011 174.600 -0.024 0.000 0.985 580 S CA 0.683 58.871 58.200 -0.021 0.000 0.914 580 S CB -0.099 63.093 63.200 -0.014 0.000 0.776 580 S HN 0.717 nan 8.310 nan 0.000 0.526 581 T N 1.742 116.278 114.554 -0.029 0.000 3.312 581 T HA 0.306 4.542 4.350 -0.189 0.000 0.251 581 T C -0.014 174.663 174.700 -0.038 0.000 1.012 581 T CA 0.087 62.168 62.100 -0.031 0.000 0.925 581 T CB -0.008 68.838 68.868 -0.037 0.000 1.049 581 T HN -0.012 nan 8.240 nan 0.000 0.583 582 V N 1.647 121.538 119.914 -0.039 0.000 2.680 582 V HA 0.303 4.309 4.120 -0.189 0.000 0.309 582 V C -0.742 175.329 176.094 -0.039 0.000 1.052 582 V CA -1.299 60.974 62.300 -0.045 0.000 0.908 582 V CB 2.088 33.877 31.823 -0.056 0.000 1.001 582 V HN 0.250 nan 8.190 nan 0.000 0.431 583 D N 4.136 124.516 120.400 -0.034 0.000 2.401 583 D HA 0.214 4.741 4.640 -0.189 0.000 0.254 583 D C 0.100 176.375 176.300 -0.043 0.000 1.192 583 D CA 0.359 54.343 54.000 -0.027 0.000 0.885 583 D CB 0.521 41.313 40.800 -0.014 0.000 1.147 583 D HN 0.432 nan 8.370 nan 0.000 0.478 584 K N 1.094 121.467 120.400 -0.045 0.000 2.106 584 K HA 0.445 4.651 4.320 -0.189 0.000 0.246 584 K C -0.181 176.376 176.600 -0.072 0.000 0.987 584 K CA -1.204 55.042 56.287 -0.069 0.000 0.904 584 K CB 1.254 33.712 32.500 -0.069 0.000 1.071 584 K HN 0.182 nan 8.250 nan 0.000 0.453 585 L N 2.161 123.317 121.223 -0.112 0.000 2.312 585 L HA 0.133 4.359 4.340 -0.189 0.000 0.287 585 L C -0.762 176.037 176.870 -0.119 0.000 1.091 585 L CA -0.051 54.712 54.840 -0.128 0.000 0.846 585 L CB -0.193 41.739 42.059 -0.212 0.000 1.219 585 L HN 0.466 nan 8.230 nan 0.000 0.439 586 D N 4.033 124.402 120.400 -0.051 0.000 2.317 586 D HA 0.159 4.686 4.640 -0.189 0.000 0.252 586 D C 0.190 176.493 176.300 0.004 0.000 1.174 586 D CA 0.011 53.997 54.000 -0.023 0.000 0.866 586 D CB 0.879 41.690 40.800 0.019 0.000 1.127 586 D HN 0.557 nan 8.370 nan 0.000 0.467 587 L N 3.071 124.266 121.223 -0.046 0.000 2.848 587 L HA 0.147 4.373 4.340 -0.189 0.000 0.240 587 L C 1.872 178.827 176.870 0.141 0.000 1.232 587 L CA -0.071 54.760 54.840 -0.015 0.000 1.031 587 L CB -0.226 41.689 42.059 -0.241 0.000 1.338 587 L HN 0.396 nan 8.230 nan 0.000 0.509 588 S N -0.626 115.152 115.700 0.131 0.000 2.461 588 S HA 0.055 4.411 4.470 -0.189 0.000 0.228 588 S C -0.567 174.131 174.600 0.164 0.000 1.005 588 S CA 0.178 58.445 58.200 0.111 0.000 0.942 588 S CB -1.175 62.063 63.200 0.063 0.000 0.776 588 S HN 0.325 nan 8.310 nan 0.000 0.514 589 P HA -0.005 nan 4.420 nan 0.000 0.239 589 P C 0.348 177.728 177.300 0.134 0.000 1.184 589 P CA 0.612 63.807 63.100 0.158 0.000 0.760 589 P CB -0.209 31.553 31.700 0.104 0.000 0.884 590 W N 0.047 121.376 121.300 0.048 0.000 3.107 590 W HA 0.350 4.937 4.660 -0.122 0.000 0.293 590 W C 0.484 177.010 176.519 0.013 0.000 1.239 590 W CA -0.374 57.030 57.345 0.098 0.000 1.653 590 W CB 0.339 29.852 29.460 0.088 0.000 1.068 590 W HN -0.133 nan 8.180 nan 0.000 0.615 591 A N 1.843 124.758 122.820 0.158 0.000 2.553 591 A HA 0.115 4.321 4.320 -0.189 0.000 0.258 591 A C 0.546 178.166 177.584 0.060 0.000 1.069 591 A CA 0.848 52.896 52.037 0.018 0.000 0.767 591 A CB -0.015 19.002 19.000 0.029 0.000 0.997 591 A HN 0.037 nan 8.150 nan 0.000 0.512 592 S N 3.235 118.948 115.700 0.022 0.000 2.422 592 S HA 0.376 4.732 4.470 -0.189 0.000 0.298 592 S C 0.322 175.041 174.600 0.199 0.000 1.118 592 S CA -0.645 57.695 58.200 0.233 0.000 1.083 592 S CB 0.329 63.850 63.200 0.535 0.000 0.971 592 S HN 0.661 nan 8.310 nan 0.000 0.478 593 R N 3.453 124.041 120.500 0.147 0.000 3.760 593 R HA 0.180 4.406 4.340 -0.189 0.000 0.310 593 R C 0.280 176.632 176.300 0.088 0.000 1.414 593 R CA -0.080 56.070 56.100 0.085 0.000 1.410 593 R CB -0.051 30.278 30.300 0.048 0.000 1.459 593 R HN 0.770 nan 8.270 nan 0.000 0.663 594 E N 0.212 120.503 120.200 0.150 0.000 2.527 594 E HA -0.124 4.112 4.350 -0.189 0.000 0.204 594 E C 0.295 176.913 176.600 0.031 0.000 1.132 594 E CA 0.476 56.952 56.400 0.128 0.000 0.905 594 E CB -0.036 29.807 29.700 0.239 0.000 0.875 594 E HN 0.341 nan 8.360 nan 0.000 0.548 595 N N 0.000 118.694 118.700 -0.010 0.000 1.763 595 N HA 0.000 4.626 4.740 -0.189 0.000 0.220 595 N CA 0.000 53.032 53.050 -0.030 0.000 0.885 595 N CB 0.000 38.440 38.487 -0.079 0.000 1.341 595 N HN 0.000 nan 8.380 nan 0.000 0.667