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 2vdq_1_B DATA FIRST_RESID 1 DATA SEQUENCE GPNIcTTRGV SScQQcLAVS PMcAWcSDEA LPLGSPRcDL KENLLKDNcA DATA SEQUENCE PESIEFPVSE ARVLEDRPLS DKXXXXXXQV TQVSPQRIAL RLRPDDSKNF DATA SEQUENCE SIQVRQVEDY PVDIYYLMDL SYSMKDDLWS IQNLGTKLAT QMRKLTSNLR DATA SEQUENCE IGFGAFVDKP VSPYMYISPP EALENPcYDM KTTcLPMFGY KHVLTLTDQV DATA SEQUENCE TRFNEEVKKQ SVSRNRDAPE GGFDAIMQAT VcDEKIGWRN DASHLLVFTT DATA SEQUENCE DAKTHIALDG RLAGIVQPND GQcHVGSDNH YSASTTMDYP SLGLMTEKLS DATA SEQUENCE QKNINLIFAV TENVVNLYQN YSELIPGTTV GVLSMDSSNV LQLIVDAYGK DATA SEQUENCE IRSKVELEVR DLPEELSLSF NATcLNNEVI PGLKScMGLK IGDTVSFSIE DATA SEQUENCE AKVRGcPQEK EKSFTIKPVG FKDSLIVQVT FDcDcAcQAQ AEPNSHRcNN DATA SEQUENCE GNGTFEcGVc R 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.899 174.900 -0.001 0.000 0.946 1 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 2 P HA 0.497 nan 4.420 nan 0.000 0.277 2 P C -1.047 176.256 177.300 0.005 0.000 1.240 2 P CA -0.277 62.824 63.100 0.001 0.000 0.798 2 P CB 1.395 33.097 31.700 0.003 0.000 0.979 3 N N 0.201 118.904 118.700 0.007 0.000 2.485 3 N HA 0.173 4.913 4.740 0.000 0.000 0.280 3 N C 0.787 176.309 175.510 0.020 0.000 1.205 3 N CA -0.857 52.200 53.050 0.013 0.000 0.959 3 N CB 0.722 39.217 38.487 0.012 0.000 1.206 3 N HN 0.402 nan 8.380 nan 0.000 0.545 4 I N -0.396 120.190 120.570 0.026 0.000 2.546 4 I HA -0.198 3.972 4.170 0.000 0.000 0.255 4 I C 0.996 177.139 176.117 0.042 0.000 1.163 4 I CA 0.777 62.096 61.300 0.031 0.000 1.457 4 I CB -0.065 37.955 38.000 0.032 0.000 1.092 4 I HN 0.670 nan 8.210 nan 0.000 0.434 5 c N 0.383 119.012 118.600 0.049 0.000 2.432 5 c HA -0.156 4.414 4.570 0.000 0.000 0.277 5 c C 2.970 177.097 174.090 0.062 0.000 1.249 5 c CA 1.573 57.943 56.329 0.068 0.000 1.725 5 c CB -1.593 40.962 42.510 0.074 0.000 2.028 5 c HN 0.648 nan 8.230 nan 0.000 0.477 6 T N -0.580 113.996 114.554 0.037 0.000 2.857 6 T HA -0.117 4.233 4.350 0.000 0.000 0.266 6 T C 1.267 175.985 174.700 0.030 0.000 1.048 6 T CA 1.926 64.041 62.100 0.025 0.000 1.139 6 T CB -0.821 68.049 68.868 0.004 0.000 0.874 6 T HN 0.609 nan 8.240 nan 0.000 0.455 7 T N -0.099 114.472 114.554 0.028 0.000 3.284 7 T HA 0.415 4.765 4.350 0.000 0.000 0.249 7 T C 0.357 175.075 174.700 0.030 0.000 0.944 7 T CA -0.815 61.299 62.100 0.025 0.000 0.919 7 T CB -0.426 68.452 68.868 0.018 0.000 1.089 7 T HN 0.337 nan 8.240 nan 0.000 0.576 8 R N 0.444 120.968 120.500 0.040 0.000 2.754 8 R HA 0.425 4.765 4.340 0.000 0.000 0.255 8 R C 1.287 177.618 176.300 0.051 0.000 1.723 8 R CA -0.104 56.020 56.100 0.040 0.000 1.596 8 R CB 0.612 30.936 30.300 0.039 0.000 1.424 8 R HN 0.433 nan 8.270 nan 0.000 0.662 9 G N 1.504 110.332 108.800 0.048 0.000 4.982 9 G HA2 -0.487 3.473 3.960 0.000 0.000 0.351 9 G HA3 -0.487 3.473 3.960 0.000 0.000 0.351 9 G C 0.484 175.434 174.900 0.085 0.000 1.462 9 G CA 1.251 46.383 45.100 0.054 0.000 1.248 9 G HN 1.242 nan 8.290 nan 0.000 0.842 10 V N -2.744 117.230 119.914 0.100 0.000 5.889 10 V HA -0.180 3.940 4.120 0.000 0.000 0.209 10 V C 1.144 177.363 176.094 0.209 0.000 0.681 10 V CA 1.955 64.359 62.300 0.172 0.000 0.547 10 V CB -2.422 29.558 31.823 0.263 0.000 0.309 10 V HN 1.626 nan 8.190 nan 0.000 0.471 11 S N 0.486 116.253 115.700 0.112 0.000 2.489 11 S HA 0.221 4.691 4.470 0.000 0.000 0.228 11 S C 0.873 175.509 174.600 0.061 0.000 0.995 11 S CA 0.817 59.078 58.200 0.102 0.000 0.934 11 S CB -0.000 63.228 63.200 0.047 0.000 0.771 11 S HN 1.952 nan 8.310 nan 0.000 0.522 12 S N -1.416 114.226 115.700 -0.097 0.000 2.638 12 S HA 0.340 4.810 4.470 0.000 0.000 0.274 12 S C 0.584 174.599 174.600 -0.976 0.000 1.157 12 S CA -0.588 57.348 58.200 -0.441 0.000 0.826 12 S CB 0.871 63.901 63.200 -0.285 0.000 1.139 12 S HN 0.115 nan 8.310 nan 0.000 0.474 13 c N 0.599 118.321 118.600 -1.464 0.000 2.425 13 c HA -0.050 4.520 4.570 0.000 0.000 0.277 13 c C 2.635 176.384 174.090 -0.568 0.000 1.280 13 c CA 1.818 57.265 56.329 -1.470 0.000 1.744 13 c CB -1.572 40.176 42.510 -1.270 0.000 1.989 13 c HN 1.013 nan 8.230 nan 0.000 0.491 14 Q N -0.302 119.257 119.800 -0.402 0.000 2.050 14 Q HA -0.248 4.092 4.340 0.000 0.000 0.202 14 Q C 2.336 178.250 176.000 -0.143 0.000 0.980 14 Q CA 1.981 57.657 55.803 -0.212 0.000 0.840 14 Q CB -0.128 28.510 28.738 -0.168 0.000 0.898 14 Q HN 0.743 nan 8.270 nan 0.000 0.424 15 Q N -0.720 118.994 119.800 -0.143 0.000 2.124 15 Q HA -0.194 4.146 4.340 0.000 0.000 0.202 15 Q C 2.363 178.355 176.000 -0.013 0.000 0.977 15 Q CA 1.300 57.065 55.803 -0.063 0.000 0.850 15 Q CB -0.314 28.398 28.738 -0.043 0.000 0.901 15 Q HN 0.463 nan 8.270 nan 0.000 0.429 16 c N 0.598 119.195 118.600 -0.005 0.000 2.413 16 c HA -0.145 4.425 4.570 0.000 0.000 0.276 16 c C 2.419 176.560 174.090 0.085 0.000 1.236 16 c CA 0.796 57.194 56.329 0.115 0.000 1.735 16 c CB -0.973 41.708 42.510 0.285 0.000 2.031 16 c HN 0.504 nan 8.230 nan 0.000 0.474 17 L N 0.972 122.213 121.223 0.030 0.000 2.093 17 L HA -0.073 4.267 4.340 0.000 0.000 0.208 17 L C 2.947 179.823 176.870 0.011 0.000 1.085 17 L CA 1.558 56.411 54.840 0.022 0.000 0.755 17 L CB -0.859 41.191 42.059 -0.016 0.000 0.904 17 L HN 0.434 nan 8.230 nan 0.000 0.435 18 A N -0.303 122.514 122.820 -0.004 0.000 2.015 18 A HA -0.095 4.225 4.320 0.000 0.000 0.219 18 A C 2.346 179.935 177.584 0.008 0.000 1.163 18 A CA 1.232 53.264 52.037 -0.007 0.000 0.646 18 A CB -0.578 18.410 19.000 -0.021 0.000 0.806 18 A HN 0.195 nan 8.150 nan 0.000 0.448 19 V N -0.864 119.065 119.914 0.026 0.000 2.261 19 V HA -0.037 4.083 4.120 0.000 0.000 0.246 19 V C 1.263 177.378 176.094 0.035 0.000 1.047 19 V CA 1.897 64.217 62.300 0.034 0.000 1.015 19 V CB -0.378 31.478 31.823 0.054 0.000 0.642 19 V HN 0.662 nan 8.190 nan 0.000 0.446 20 S N -2.756 112.972 115.700 0.046 0.000 2.565 20 S HA 0.356 4.826 4.470 0.000 0.000 0.274 20 S C -2.647 171.988 174.600 0.058 0.000 1.144 20 S CA -0.607 57.622 58.200 0.048 0.000 0.849 20 S CB 1.716 64.950 63.200 0.057 0.000 1.103 20 S HN 0.015 nan 8.310 nan 0.000 0.455 21 P HA -0.045 nan 4.420 nan 0.000 0.221 21 P C 1.366 178.727 177.300 0.102 0.000 1.145 21 P CA 1.127 64.242 63.100 0.025 0.000 0.795 21 P CB -0.173 31.535 31.700 0.013 0.000 0.775 22 M N -3.558 116.142 119.600 0.167 0.000 2.561 22 M HA 0.135 4.615 4.480 0.000 0.000 0.238 22 M C -0.088 176.425 176.300 0.356 0.000 1.131 22 M CA 0.539 56.008 55.300 0.282 0.000 1.046 22 M CB -0.726 31.968 32.600 0.158 0.000 1.532 22 M HN -0.260 nan 8.290 nan 0.000 0.497 23 c N 2.891 121.668 118.600 0.295 0.000 2.536 23 c HA 0.804 5.374 4.570 0.000 0.000 0.396 23 c C 0.808 175.143 174.090 0.409 0.000 1.279 23 c CA -0.644 55.841 56.329 0.261 0.000 2.148 23 c CB 0.411 43.031 42.510 0.183 0.000 2.584 23 c HN 0.604 nan 8.230 nan 0.000 0.579 24 A N 3.429 126.427 122.820 0.298 0.000 2.414 24 A HA 0.767 5.087 4.320 0.000 0.000 0.306 24 A C -1.171 176.573 177.584 0.267 0.000 1.054 24 A CA -0.382 51.856 52.037 0.336 0.000 0.724 24 A CB 1.100 20.155 19.000 0.092 0.000 1.267 24 A HN 0.970 nan 8.150 nan 0.000 0.418 25 W N 2.473 123.827 121.300 0.091 0.000 2.551 25 W HA 0.519 5.179 4.660 0.000 0.000 0.330 25 W C -1.096 175.439 176.519 0.026 0.000 1.063 25 W CA -0.710 56.660 57.345 0.042 0.000 1.222 25 W CB 1.751 31.230 29.460 0.031 0.000 1.349 25 W HN 0.807 nan 8.180 nan 0.000 0.536 26 c N 4.581 122.868 118.600 -0.523 0.000 2.273 26 c HA 0.432 5.002 4.570 0.000 0.000 0.328 26 c C 1.065 174.960 174.090 -0.325 0.000 1.275 26 c CA -0.118 56.015 56.329 -0.327 0.000 1.704 26 c CB 0.678 42.995 42.510 -0.322 0.000 2.326 26 c HN 0.695 nan 8.230 nan 0.000 0.517 27 S N 2.287 117.987 115.700 -0.001 0.000 2.517 27 S HA 0.034 4.504 4.470 0.000 0.000 0.214 27 S C 0.221 174.842 174.600 0.035 0.000 0.991 27 S CA 0.046 58.304 58.200 0.096 0.000 0.906 27 S CB -0.301 62.988 63.200 0.149 0.000 0.789 27 S HN 0.943 nan 8.310 nan 0.000 0.513 28 D N 2.443 122.840 120.400 -0.005 0.000 2.451 28 D HA 0.018 4.658 4.640 0.000 0.000 0.254 28 D C 0.796 177.104 176.300 0.015 0.000 1.204 28 D CA 0.345 54.348 54.000 0.005 0.000 0.896 28 D CB 0.562 41.353 40.800 -0.015 0.000 1.136 28 D HN 0.229 nan 8.370 nan 0.000 0.499 29 E N 2.480 122.713 120.200 0.055 0.000 2.204 29 E HA -0.098 4.252 4.350 0.000 0.000 0.194 29 E C 1.602 178.228 176.600 0.045 0.000 0.989 29 E CA 0.886 57.334 56.400 0.081 0.000 0.824 29 E CB 0.090 29.869 29.700 0.131 0.000 0.756 29 E HN 0.569 nan 8.360 nan 0.000 0.477 30 A N 0.732 123.567 122.820 0.026 0.000 2.235 30 A HA 0.033 4.353 4.320 0.000 0.000 0.208 30 A C 0.818 178.400 177.584 -0.003 0.000 1.172 30 A CA -0.091 51.953 52.037 0.012 0.000 0.786 30 A CB -0.222 18.784 19.000 0.009 0.000 0.804 30 A HN 0.152 nan 8.150 nan 0.000 0.479 31 L N 1.781 122.996 121.223 -0.014 0.000 2.453 31 L HA 0.292 4.632 4.340 0.000 0.000 0.272 31 L C -1.843 175.012 176.870 -0.026 0.000 1.182 31 L CA -1.509 53.311 54.840 -0.034 0.000 0.858 31 L CB 0.250 42.269 42.059 -0.066 0.000 1.120 31 L HN 0.109 nan 8.230 nan 0.000 0.474 32 P HA 0.055 nan 4.420 nan 0.000 0.272 32 P C 0.828 178.113 177.300 -0.024 0.000 1.230 32 P CA -0.261 62.827 63.100 -0.020 0.000 0.788 32 P CB 0.767 32.454 31.700 -0.021 0.000 0.949 33 L N 0.848 122.063 121.223 -0.013 0.000 2.083 33 L HA -0.105 4.235 4.340 0.000 0.000 0.209 33 L C 2.745 179.603 176.870 -0.019 0.000 1.083 33 L CA 1.957 56.790 54.840 -0.011 0.000 0.752 33 L CB -1.264 40.796 42.059 0.002 0.000 0.899 33 L HN 0.567 nan 8.230 nan 0.000 0.433 34 G N -0.826 107.962 108.800 -0.019 0.000 2.442 34 G HA2 -0.188 3.772 3.960 0.000 0.000 0.219 34 G HA3 -0.188 3.772 3.960 0.000 0.000 0.219 34 G C 0.876 175.755 174.900 -0.034 0.000 1.141 34 G CA 0.270 45.357 45.100 -0.022 0.000 0.763 34 G HN 0.306 nan 8.290 nan 0.000 0.554 35 S N 1.707 117.379 115.700 -0.047 0.000 2.564 35 S HA 0.387 4.857 4.470 0.000 0.000 0.278 35 S C -1.998 172.547 174.600 -0.092 0.000 1.333 35 S CA -0.806 57.355 58.200 -0.066 0.000 1.048 35 S CB 1.504 64.659 63.200 -0.075 0.000 0.900 35 S HN 0.200 nan 8.310 nan 0.000 0.505 36 P HA 0.351 nan 4.420 nan 0.000 0.284 36 P C -0.047 177.108 177.300 -0.241 0.000 1.253 36 P CA -0.511 62.509 63.100 -0.134 0.000 0.800 36 P CB 0.975 32.623 31.700 -0.086 0.000 0.961 37 R N 0.758 121.013 120.500 -0.408 0.000 2.140 37 R HA 0.086 4.426 4.340 0.000 0.000 0.213 37 R C 0.646 176.528 176.300 -0.698 0.000 1.059 37 R CA 0.583 56.209 56.100 -0.790 0.000 1.000 37 R CB -0.237 29.180 30.300 -1.472 0.000 0.910 37 R HN 0.462 nan 8.270 nan 0.000 0.455 38 c N 2.023 120.414 118.600 -0.349 0.000 2.281 38 c HA 0.343 4.913 4.570 0.000 0.000 0.336 38 c C -0.652 173.444 174.090 0.009 0.000 1.217 38 c CA -0.397 55.953 56.329 0.035 0.000 1.730 38 c CB -0.679 42.005 42.510 0.290 0.000 2.338 38 c HN 0.336 nan 8.230 nan 0.000 0.521 39 D N 2.593 123.001 120.400 0.013 0.000 2.692 39 D HA 0.357 4.997 4.640 0.000 0.000 0.303 39 D C -0.952 175.350 176.300 0.002 0.000 1.278 39 D CA -0.416 53.581 54.000 -0.006 0.000 0.852 39 D CB 1.168 41.936 40.800 -0.053 0.000 1.375 39 D HN 0.466 nan 8.370 nan 0.000 0.453 40 L N 1.734 122.943 121.223 -0.022 0.000 2.461 40 L HA 0.187 4.527 4.340 0.000 0.000 0.272 40 L C 2.037 178.828 176.870 -0.131 0.000 1.197 40 L CA 0.017 54.821 54.840 -0.060 0.000 0.836 40 L CB 0.494 42.521 42.059 -0.052 0.000 1.105 40 L HN 0.468 nan 8.230 nan 0.000 0.477 41 K N 1.376 121.617 120.400 -0.266 0.000 2.097 41 K HA -0.189 4.131 4.320 0.000 0.000 0.206 41 K C 1.592 178.075 176.600 -0.196 0.000 1.049 41 K CA 1.759 57.855 56.287 -0.318 0.000 0.933 41 K CB 0.216 32.344 32.500 -0.620 0.000 0.717 41 K HN 0.629 nan 8.250 nan 0.000 0.442 42 E N 0.413 120.515 120.200 -0.163 0.000 2.077 42 E HA -0.157 4.193 4.350 0.000 0.000 0.193 42 E C 1.720 178.271 176.600 -0.083 0.000 0.989 42 E CA 1.313 57.650 56.400 -0.106 0.000 0.800 42 E CB -0.130 29.521 29.700 -0.082 0.000 0.746 42 E HN 0.285 nan 8.360 nan 0.000 0.452 43 N N 0.417 119.070 118.700 -0.079 0.000 2.166 43 N HA -0.094 4.646 4.740 0.000 0.000 0.186 43 N C 1.744 177.211 175.510 -0.072 0.000 1.019 43 N CA 0.840 53.851 53.050 -0.065 0.000 0.856 43 N CB -0.168 38.285 38.487 -0.057 0.000 0.993 43 N HN 0.166 nan 8.380 nan 0.000 0.426 44 L N 0.361 121.531 121.223 -0.088 0.000 2.005 44 L HA -0.068 4.272 4.340 0.000 0.000 0.207 44 L C 2.203 179.028 176.870 -0.076 0.000 1.072 44 L CA 0.801 55.586 54.840 -0.091 0.000 0.744 44 L CB -0.534 41.463 42.059 -0.104 0.000 0.895 44 L HN 0.102 nan 8.230 nan 0.000 0.433 45 L N -0.029 121.149 121.223 -0.076 0.000 2.042 45 L HA -0.266 4.074 4.340 0.000 0.000 0.210 45 L C 2.698 179.539 176.870 -0.049 0.000 1.076 45 L CA 1.441 56.245 54.840 -0.059 0.000 0.749 45 L CB -0.487 41.535 42.059 -0.062 0.000 0.893 45 L HN 0.273 nan 8.230 nan 0.000 0.432 46 K N -0.152 120.218 120.400 -0.051 0.000 2.209 46 K HA -0.157 4.163 4.320 0.000 0.000 0.204 46 K C 0.329 176.905 176.600 -0.040 0.000 1.048 46 K CA 1.246 57.508 56.287 -0.042 0.000 0.940 46 K CB 0.129 32.604 32.500 -0.041 0.000 0.729 46 K HN 0.266 nan 8.250 nan 0.000 0.451 47 D N 1.151 121.522 120.400 -0.047 0.000 2.722 47 D HA 0.054 4.694 4.640 0.000 0.000 0.239 47 D C -0.522 175.751 176.300 -0.045 0.000 1.249 47 D CA -0.007 53.966 54.000 -0.046 0.000 0.830 47 D CB 0.212 40.979 40.800 -0.054 0.000 1.025 47 D HN 0.162 nan 8.370 nan 0.000 0.486 48 N N -0.428 118.249 118.700 -0.039 0.000 2.753 48 N HA -0.199 4.541 4.740 0.000 0.000 0.251 48 N C 0.014 175.503 175.510 -0.036 0.000 1.097 48 N CA 0.376 53.406 53.050 -0.032 0.000 0.786 48 N CB -2.262 36.209 38.487 -0.026 0.000 1.137 48 N HN 0.393 nan 8.380 nan 0.000 0.566 49 c N 1.259 119.831 118.600 -0.047 0.000 2.632 49 c HA 0.581 5.151 4.570 0.000 0.000 0.415 49 c C 1.380 175.450 174.090 -0.033 0.000 1.332 49 c CA -0.289 56.010 56.329 -0.050 0.000 1.874 49 c CB -0.850 41.615 42.510 -0.074 0.000 2.596 49 c HN 0.510 nan 8.230 nan 0.000 0.590 50 A N 8.195 131.002 122.820 -0.022 0.000 2.522 50 A HA 0.330 4.650 4.320 0.000 0.000 0.256 50 A C -1.077 176.504 177.584 -0.005 0.000 1.086 50 A CA -0.647 51.385 52.037 -0.009 0.000 0.763 50 A CB -0.135 18.866 19.000 0.001 0.000 1.024 50 A HN 0.826 nan 8.150 nan 0.000 0.502 51 P HA -0.207 nan 4.420 nan 0.000 0.217 51 P C 0.957 178.267 177.300 0.016 0.000 1.148 51 P CA 1.719 64.819 63.100 0.001 0.000 0.834 51 P CB 0.204 31.904 31.700 -0.000 0.000 0.783 52 E N -1.164 119.047 120.200 0.019 0.000 2.208 52 E HA -0.042 4.308 4.350 0.000 0.000 0.193 52 E C 1.750 178.374 176.600 0.040 0.000 0.988 52 E CA 0.848 57.266 56.400 0.029 0.000 0.828 52 E CB -0.293 29.422 29.700 0.025 0.000 0.763 52 E HN 0.218 nan 8.360 nan 0.000 0.478 53 S N 0.593 116.315 115.700 0.035 0.000 2.527 53 S HA 0.080 4.550 4.470 0.000 0.000 0.222 53 S C 0.840 175.482 174.600 0.069 0.000 0.985 53 S CA 0.115 58.344 58.200 0.049 0.000 0.921 53 S CB 0.085 63.303 63.200 0.031 0.000 0.772 53 S HN 0.150 nan 8.310 nan 0.000 0.529 54 I N 3.058 123.662 120.570 0.058 0.000 2.505 54 I HA 0.057 4.227 4.170 0.000 0.000 0.287 54 I C 0.117 176.320 176.117 0.144 0.000 1.104 54 I CA 0.085 61.432 61.300 0.079 0.000 1.387 54 I CB 0.404 38.425 38.000 0.036 0.000 1.404 54 I HN 0.018 nan 8.210 nan 0.000 0.528 55 E N 7.012 127.337 120.200 0.210 0.000 2.167 55 E HA 0.274 4.624 4.350 0.000 0.000 0.284 55 E C -1.037 175.754 176.600 0.317 0.000 1.016 55 E CA -0.303 56.232 56.400 0.225 0.000 0.817 55 E CB 1.849 31.683 29.700 0.223 0.000 1.080 55 E HN 0.369 nan 8.360 nan 0.000 0.397 56 F N 4.641 124.630 119.950 0.064 0.000 3.282 56 F HA 0.257 4.784 4.527 0.000 0.000 0.398 56 F C -2.509 173.313 175.800 0.038 0.000 1.205 56 F CA -2.025 56.007 58.000 0.053 0.000 1.273 56 F CB 0.876 39.903 39.000 0.046 0.000 2.153 56 F HN 0.176 nan 8.300 nan 0.000 0.680 57 P HA 0.233 nan 4.420 nan 0.000 0.266 57 P C -1.079 175.980 177.300 -0.401 0.000 1.195 57 P CA 0.014 62.971 63.100 -0.237 0.000 0.768 57 P CB 0.975 32.577 31.700 -0.163 0.000 0.838 58 V N 2.369 122.152 119.914 -0.219 0.000 2.407 58 V HA 0.196 4.316 4.120 0.000 0.000 0.291 58 V C 0.256 176.291 176.094 -0.099 0.000 1.018 58 V CA -0.664 61.530 62.300 -0.177 0.000 0.842 58 V CB 1.515 33.293 31.823 -0.075 0.000 0.996 58 V HN 0.503 nan 8.190 nan 0.000 0.426 59 S N 4.372 120.020 115.700 -0.087 0.000 2.549 59 S HA 0.245 4.715 4.470 0.000 0.000 0.286 59 S C 0.112 174.697 174.600 -0.025 0.000 1.314 59 S CA -0.150 58.022 58.200 -0.046 0.000 1.062 59 S CB 0.210 63.395 63.200 -0.025 0.000 0.865 59 S HN 0.967 nan 8.310 nan 0.000 0.498 60 E N 0.649 120.834 120.200 -0.024 0.000 2.369 60 E HA 0.748 5.098 4.350 0.000 0.000 0.270 60 E C -1.373 175.219 176.600 -0.013 0.000 0.909 60 E CA -1.376 55.015 56.400 -0.014 0.000 0.775 60 E CB 1.790 31.476 29.700 -0.023 0.000 1.270 60 E HN 0.506 nan 8.360 nan 0.000 0.445 61 A N 2.568 125.389 122.820 0.002 0.000 2.318 61 A HA 0.617 4.937 4.320 0.000 0.000 0.317 61 A C -0.699 176.868 177.584 -0.029 0.000 1.159 61 A CA -0.802 51.227 52.037 -0.013 0.000 0.799 61 A CB 1.100 20.135 19.000 0.058 0.000 1.194 61 A HN 0.553 nan 8.150 nan 0.000 0.479 62 R N 1.771 122.231 120.500 -0.065 0.000 2.476 62 R HA 0.443 4.783 4.340 0.000 0.000 0.305 62 R C -0.546 175.709 176.300 -0.074 0.000 0.965 62 R CA -0.587 55.479 56.100 -0.057 0.000 0.867 62 R CB 1.924 32.189 30.300 -0.057 0.000 1.176 62 R HN 0.771 nan 8.270 nan 0.000 0.447 63 V N 3.231 123.114 119.914 -0.051 0.000 2.529 63 V HA 0.130 4.250 4.120 0.000 0.000 0.292 63 V C 0.842 176.903 176.094 -0.055 0.000 1.028 63 V CA 0.130 62.398 62.300 -0.053 0.000 1.074 63 V CB 0.537 32.344 31.823 -0.026 0.000 0.958 63 V HN 0.790 nan 8.190 nan 0.000 0.481 64 L N 2.315 123.498 121.223 -0.068 0.000 2.445 64 L HA 0.432 4.772 4.340 0.000 0.000 0.207 64 L C 1.031 177.873 176.870 -0.046 0.000 1.053 64 L CA 0.429 55.233 54.840 -0.059 0.000 0.841 64 L CB 0.156 42.170 42.059 -0.075 0.000 1.074 64 L HN 0.706 nan 8.230 nan 0.000 0.479 65 E N 0.596 120.767 120.200 -0.048 0.000 2.185 65 E HA 0.175 4.525 4.350 0.000 0.000 0.261 65 E C -1.022 175.563 176.600 -0.025 0.000 0.879 65 E CA -0.131 56.249 56.400 -0.034 0.000 0.756 65 E CB 1.946 31.625 29.700 -0.036 0.000 1.152 65 E HN -0.073 nan 8.360 nan 0.000 0.416 66 D N 3.041 123.433 120.400 -0.014 0.000 2.945 66 D HA 0.123 4.763 4.640 0.000 0.000 0.366 66 D C -0.588 175.713 176.300 0.002 0.000 1.352 66 D CA -0.466 53.532 54.000 -0.004 0.000 0.810 66 D CB 0.255 41.053 40.800 -0.003 0.000 1.170 66 D HN 0.233 nan 8.370 nan 0.000 0.461 67 R N 1.616 122.118 120.500 0.002 0.000 2.522 67 R HA 0.194 4.534 4.340 0.000 0.000 0.284 67 R C -1.966 174.342 176.300 0.013 0.000 1.032 67 R CA -0.681 55.423 56.100 0.006 0.000 1.049 67 R CB 0.322 30.626 30.300 0.007 0.000 0.956 67 R HN 0.183 nan 8.270 nan 0.000 0.422 68 P HA -0.009 nan 4.420 nan 0.000 0.272 68 P C -0.423 176.890 177.300 0.022 0.000 1.230 68 P CA -0.135 62.975 63.100 0.017 0.000 0.788 68 P CB 0.630 32.338 31.700 0.013 0.000 0.949 69 L N 0.957 122.196 121.223 0.027 0.000 2.426 69 L HA 0.107 4.447 4.340 0.000 0.000 0.271 69 L C 1.190 178.077 176.870 0.028 0.000 1.169 69 L CA -0.019 54.841 54.840 0.034 0.000 0.836 69 L CB -0.047 42.035 42.059 0.039 0.000 1.112 69 L HN 0.387 nan 8.230 nan 0.000 0.465 70 S N 1.209 116.928 115.700 0.030 0.000 2.614 70 S HA 0.267 4.737 4.470 0.000 0.000 0.265 70 S C -0.417 174.193 174.600 0.017 0.000 1.303 70 S CA -0.833 57.379 58.200 0.021 0.000 1.000 70 S CB 1.092 64.304 63.200 0.020 0.000 0.935 70 S HN 0.535 nan 8.310 nan 0.000 0.551 71 D N 0.391 120.796 120.400 0.010 0.000 2.726 71 D HA 0.601 5.241 4.640 0.000 0.000 0.241 71 D C -0.281 176.019 176.300 0.000 0.000 1.150 71 D CA -0.575 53.428 54.000 0.006 0.000 1.089 71 D CB 0.764 41.568 40.800 0.006 0.000 1.260 71 D HN 0.348 nan 8.370 nan 0.000 0.637 80 V N 2.065 121.986 119.914 0.011 0.000 3.559 80 V HA -0.164 3.956 4.120 0.000 0.000 0.476 80 V C -0.858 175.256 176.094 0.033 0.000 0.682 80 V CA 1.396 63.706 62.300 0.018 0.000 1.988 80 V CB -1.144 30.684 31.823 0.009 0.000 2.423 80 V HN 0.506 nan 8.190 nan 0.000 0.500 81 T N 6.817 121.395 114.554 0.039 0.000 2.756 81 T HA 0.434 4.784 4.350 0.000 0.000 0.290 81 T C 0.731 175.476 174.700 0.075 0.000 0.985 81 T CA -0.292 61.839 62.100 0.052 0.000 0.955 81 T CB 1.771 70.661 68.868 0.037 0.000 0.930 81 T HN 0.771 nan 8.240 nan 0.000 0.451 82 Q N 1.568 121.437 119.800 0.115 0.000 2.246 82 Q HA 0.277 4.617 4.340 0.000 0.000 0.222 82 Q C -0.102 175.970 176.000 0.120 0.000 0.851 82 Q CA 0.080 55.984 55.803 0.170 0.000 0.945 82 Q CB 1.079 30.022 28.738 0.341 0.000 1.122 82 Q HN 0.381 nan 8.270 nan 0.000 0.508 83 V N 0.185 120.148 119.914 0.081 0.000 2.656 83 V HA 0.520 4.640 4.120 0.000 0.000 0.307 83 V C -0.778 175.342 176.094 0.043 0.000 1.051 83 V CA -0.646 61.681 62.300 0.044 0.000 0.893 83 V CB 2.010 33.846 31.823 0.023 0.000 0.999 83 V HN -0.074 nan 8.190 nan 0.000 0.426 84 S N 5.601 121.328 115.700 0.046 0.000 2.572 84 S HA 0.686 5.156 4.470 0.000 0.000 0.274 84 S C -2.916 171.716 174.600 0.054 0.000 1.150 84 S CA -1.053 57.172 58.200 0.041 0.000 0.944 84 S CB 2.465 65.687 63.200 0.038 0.000 1.071 84 S HN 0.558 nan 8.310 nan 0.000 0.479 85 P HA 0.355 nan 4.420 nan 0.000 0.275 85 P C -0.315 176.985 177.300 -0.001 0.000 1.266 85 P CA -0.171 62.937 63.100 0.014 0.000 0.793 85 P CB 0.668 32.368 31.700 -0.001 0.000 1.074 86 Q N -1.255 118.533 119.800 -0.020 0.000 2.396 86 Q HA 0.206 4.546 4.340 0.000 0.000 0.220 86 Q C 0.803 176.763 176.000 -0.067 0.000 0.900 86 Q CA 0.841 56.626 55.803 -0.030 0.000 0.925 86 Q CB 0.477 29.204 28.738 -0.018 0.000 1.065 86 Q HN 0.332 nan 8.270 nan 0.000 0.535 87 R N 0.914 121.363 120.500 -0.085 0.000 2.533 87 R HA 0.517 4.857 4.340 0.000 0.000 0.288 87 R C -1.580 174.630 176.300 -0.151 0.000 1.039 87 R CA -0.424 55.599 56.100 -0.128 0.000 0.909 87 R CB 1.079 31.316 30.300 -0.104 0.000 1.195 87 R HN 0.196 nan 8.270 nan 0.000 0.438 88 I N 0.267 120.700 120.570 -0.230 0.000 2.785 88 I HA 0.807 4.977 4.170 0.000 0.000 0.302 88 I C -0.932 175.024 176.117 -0.269 0.000 1.069 88 I CA -1.156 59.994 61.300 -0.251 0.000 1.045 88 I CB 2.498 40.288 38.000 -0.350 0.000 1.236 88 I HN 0.618 nan 8.210 nan 0.000 0.429 89 A N 6.479 129.173 122.820 -0.210 0.000 2.267 89 A HA 0.721 5.041 4.320 0.000 0.000 0.315 89 A C -0.727 176.745 177.584 -0.186 0.000 1.297 89 A CA -0.527 51.395 52.037 -0.192 0.000 0.865 89 A CB 0.638 19.556 19.000 -0.137 0.000 1.165 89 A HN 0.741 nan 8.150 nan 0.000 0.513 90 L N 2.716 123.812 121.223 -0.211 0.000 2.275 90 L HA 0.526 4.866 4.340 0.000 0.000 0.288 90 L C 0.523 177.293 176.870 -0.167 0.000 1.046 90 L CA -0.367 54.377 54.840 -0.160 0.000 0.805 90 L CB 1.402 43.381 42.059 -0.133 0.000 1.193 90 L HN 0.772 nan 8.230 nan 0.000 0.426 91 R N 4.441 124.870 120.500 -0.119 0.000 2.360 91 R HA 0.651 4.991 4.340 0.000 0.000 0.318 91 R C -1.482 174.771 176.300 -0.077 0.000 0.950 91 R CA -0.534 55.493 56.100 -0.121 0.000 0.837 91 R CB 1.133 31.379 30.300 -0.089 0.000 1.165 91 R HN 0.572 nan 8.270 nan 0.000 0.458 92 L N 4.714 125.895 121.223 -0.071 0.000 2.362 92 L HA 0.604 4.944 4.340 0.000 0.000 0.271 92 L C 0.121 177.030 176.870 0.065 0.000 1.002 92 L CA -1.043 53.809 54.840 0.019 0.000 0.818 92 L CB 2.076 44.189 42.059 0.091 0.000 1.298 92 L HN 0.623 nan 8.230 nan 0.000 0.420 93 R N 1.628 122.148 120.500 0.033 0.000 2.607 93 R HA 0.614 4.954 4.340 0.000 0.000 0.261 93 R C -2.687 173.641 176.300 0.047 0.000 1.051 93 R CA -1.986 54.128 56.100 0.023 0.000 1.110 93 R CB 0.043 30.314 30.300 -0.048 0.000 1.158 93 R HN 0.166 nan 8.270 nan 0.000 0.543 94 P HA -0.102 nan 4.420 nan 0.000 0.261 94 P C -0.710 176.597 177.300 0.011 0.000 1.173 94 P CA 0.807 63.914 63.100 0.012 0.000 0.760 94 P CB 0.191 31.887 31.700 -0.007 0.000 0.783 95 D N -0.905 119.500 120.400 0.008 0.000 3.059 95 D HA -0.189 4.451 4.640 0.000 0.000 0.213 95 D C 0.300 176.611 176.300 0.018 0.000 1.144 95 D CA 1.377 55.382 54.000 0.007 0.000 0.975 95 D CB -0.623 40.178 40.800 0.001 0.000 1.125 95 D HN 0.441 nan 8.370 nan 0.000 0.412 96 D N -0.125 120.293 120.400 0.030 0.000 2.423 96 D HA 0.486 5.126 4.640 0.000 0.000 0.255 96 D C 0.195 176.517 176.300 0.036 0.000 1.174 96 D CA 0.070 54.085 54.000 0.024 0.000 1.008 96 D CB 1.243 42.050 40.800 0.011 0.000 1.101 96 D HN 0.129 nan 8.370 nan 0.000 0.516 97 S N -0.017 115.699 115.700 0.027 0.000 2.667 97 S HA 0.794 5.264 4.470 0.000 0.000 0.292 97 S C -0.903 173.719 174.600 0.037 0.000 1.126 97 S CA -0.838 57.381 58.200 0.032 0.000 0.881 97 S CB 2.667 65.873 63.200 0.009 0.000 1.132 97 S HN 0.358 nan 8.310 nan 0.000 0.492 98 K N 0.743 121.178 120.400 0.059 0.000 2.542 98 K HA 0.511 4.831 4.320 0.000 0.000 0.259 98 K C -1.589 175.074 176.600 0.106 0.000 0.932 98 K CA -0.375 55.959 56.287 0.079 0.000 0.820 98 K CB 1.384 33.942 32.500 0.097 0.000 1.345 98 K HN 0.918 nan 8.250 nan 0.000 0.432 99 N N 1.678 120.417 118.700 0.064 0.000 2.485 99 N HA 0.711 5.451 4.740 0.000 0.000 0.280 99 N C -0.852 174.735 175.510 0.129 0.000 1.205 99 N CA -0.389 52.639 53.050 -0.038 0.000 0.959 99 N CB 0.510 38.936 38.487 -0.102 0.000 1.206 99 N HN 0.433 nan 8.380 nan 0.000 0.545 100 F N -4.415 115.541 119.950 0.010 0.000 2.741 100 F HA 0.638 5.165 4.527 0.000 0.000 0.311 100 F C -0.702 175.121 175.800 0.039 0.000 1.149 100 F CA -1.198 56.813 58.000 0.018 0.000 0.930 100 F CB 1.166 40.173 39.000 0.012 0.000 1.312 100 F HN 0.472 nan 8.300 nan 0.000 0.450 101 S N 1.545 117.389 115.700 0.240 0.000 2.549 101 S HA 0.817 5.287 4.470 0.000 0.000 0.297 101 S C -1.186 173.552 174.600 0.230 0.000 1.115 101 S CA -0.651 57.643 58.200 0.157 0.000 1.059 101 S CB 1.134 64.393 63.200 0.099 0.000 1.046 101 S HN 0.786 nan 8.310 nan 0.000 0.506 102 I N 2.820 123.516 120.570 0.211 0.000 2.619 102 I HA 0.425 4.595 4.170 0.000 0.000 0.292 102 I C -1.319 174.913 176.117 0.192 0.000 1.100 102 I CA -0.498 60.930 61.300 0.213 0.000 1.043 102 I CB 1.987 40.140 38.000 0.255 0.000 1.239 102 I HN 0.653 nan 8.210 nan 0.000 0.420 103 Q N 5.327 125.206 119.800 0.133 0.000 2.337 103 Q HA 0.649 4.989 4.340 0.000 0.000 0.266 103 Q C -1.596 174.459 176.000 0.092 0.000 1.023 103 Q CA -0.819 55.044 55.803 0.100 0.000 0.829 103 Q CB 3.210 31.982 28.738 0.057 0.000 1.306 103 Q HN 0.451 nan 8.270 nan 0.000 0.449 104 V N 2.458 122.425 119.914 0.087 0.000 2.588 104 V HA 0.555 4.675 4.120 0.000 0.000 0.304 104 V C -0.663 175.463 176.094 0.053 0.000 1.042 104 V CA -0.801 61.518 62.300 0.032 0.000 0.877 104 V CB 1.989 33.794 31.823 -0.031 0.000 0.996 104 V HN 0.663 nan 8.190 nan 0.000 0.425 105 R N 2.815 123.373 120.500 0.097 0.000 2.621 105 R HA 0.547 4.887 4.340 0.000 0.000 0.292 105 R C -0.750 175.707 176.300 0.262 0.000 0.969 105 R CA -0.810 55.373 56.100 0.138 0.000 0.887 105 R CB 1.846 32.203 30.300 0.095 0.000 1.180 105 R HN 0.709 nan 8.270 nan 0.000 0.450 106 Q N 3.348 123.290 119.800 0.237 0.000 2.402 106 Q HA 0.147 4.487 4.340 0.000 0.000 0.238 106 Q C -0.418 175.610 176.000 0.046 0.000 1.126 106 Q CA 0.039 55.962 55.803 0.200 0.000 0.904 106 Q CB 1.115 29.951 28.738 0.164 0.000 1.357 106 Q HN 0.624 nan 8.270 nan 0.000 0.491 107 V N 2.747 122.683 119.914 0.036 0.000 2.581 107 V HA 0.045 4.165 4.120 0.000 0.000 0.240 107 V C 0.796 176.839 176.094 -0.085 0.000 1.054 107 V CA 0.516 62.807 62.300 -0.016 0.000 1.076 107 V CB -0.314 31.520 31.823 0.018 0.000 0.748 107 V HN 0.721 nan 8.190 nan 0.000 0.474 108 E N 1.313 121.446 120.200 -0.111 0.000 2.413 108 E HA -0.010 4.340 4.350 0.000 0.000 0.263 108 E C -0.618 175.861 176.600 -0.201 0.000 1.015 108 E CA -0.359 55.961 56.400 -0.134 0.000 0.916 108 E CB 0.399 30.013 29.700 -0.143 0.000 0.947 108 E HN 0.391 nan 8.360 nan 0.000 0.440 109 D N 2.138 122.459 120.400 -0.131 0.000 2.382 109 D HA 0.006 4.646 4.640 0.000 0.000 0.240 109 D C -0.479 175.795 176.300 -0.043 0.000 1.146 109 D CA 0.448 54.388 54.000 -0.100 0.000 0.897 109 D CB 0.305 41.108 40.800 0.003 0.000 1.197 109 D HN 0.291 nan 8.370 nan 0.000 0.432 110 Y N 0.825 121.217 120.300 0.153 0.000 2.304 110 Y HA 0.205 4.755 4.550 0.000 0.000 0.327 110 Y C -1.548 174.419 175.900 0.113 0.000 1.209 110 Y CA -2.443 55.685 58.100 0.047 0.000 1.299 110 Y CB 0.047 38.430 38.460 -0.129 0.000 1.249 110 Y HN 0.063 nan 8.280 nan 0.000 0.519 111 P HA 0.158 nan 4.420 nan 0.000 0.276 111 P C -0.994 176.389 177.300 0.139 0.000 1.243 111 P CA 0.096 63.280 63.100 0.140 0.000 0.768 111 P CB 1.197 32.947 31.700 0.084 0.000 0.856 112 V N 4.087 124.094 119.914 0.155 0.000 2.638 112 V HA 0.276 4.396 4.120 0.000 0.000 0.306 112 V C -0.399 175.794 176.094 0.166 0.000 1.052 112 V CA -0.518 61.879 62.300 0.161 0.000 0.885 112 V CB 2.268 34.214 31.823 0.205 0.000 0.999 112 V HN 0.436 nan 8.190 nan 0.000 0.424 113 D N 4.635 125.186 120.400 0.251 0.000 2.233 113 D HA 0.572 5.212 4.640 0.000 0.000 0.240 113 D C -0.505 176.003 176.300 0.348 0.000 1.074 113 D CA 0.004 54.195 54.000 0.318 0.000 0.838 113 D CB 2.296 43.438 40.800 0.571 0.000 1.124 113 D HN 0.335 nan 8.370 nan 0.000 0.475 114 I N 2.643 123.341 120.570 0.214 0.000 2.382 114 I HA 0.205 4.375 4.170 0.000 0.000 0.286 114 I C -0.979 175.286 176.117 0.248 0.000 1.002 114 I CA -0.987 60.450 61.300 0.227 0.000 1.135 114 I CB 1.276 39.321 38.000 0.075 0.000 1.288 114 I HN 0.230 nan 8.210 nan 0.000 0.448 115 Y N 7.235 127.677 120.300 0.238 0.000 2.352 115 Y HA 0.416 4.966 4.550 0.000 0.000 0.339 115 Y C -1.335 174.808 175.900 0.406 0.000 0.992 115 Y CA -0.689 57.547 58.100 0.228 0.000 1.100 115 Y CB 1.288 39.771 38.460 0.039 0.000 1.192 115 Y HN 0.443 nan 8.280 nan 0.000 0.458 116 Y N 6.967 127.154 120.300 -0.189 0.000 2.328 116 Y HA 0.514 5.064 4.550 0.000 0.000 0.333 116 Y C -1.662 174.240 175.900 0.003 0.000 0.958 116 Y CA -1.476 56.638 58.100 0.023 0.000 1.167 116 Y CB 0.761 39.304 38.460 0.138 0.000 1.151 116 Y HN 0.602 nan 8.280 nan 0.000 0.470 117 L N 7.521 128.684 121.223 -0.100 0.000 2.257 117 L HA 0.453 4.793 4.340 0.000 0.000 0.290 117 L C -0.487 176.208 176.870 -0.292 0.000 1.044 117 L CA -0.325 54.534 54.840 0.032 0.000 0.810 117 L CB 0.867 43.142 42.059 0.362 0.000 1.193 117 L HN 0.617 nan 8.230 nan 0.000 0.425 118 M N 3.289 122.742 119.600 -0.245 0.000 2.080 118 M HA 0.182 4.662 4.480 0.000 0.000 0.350 118 M C -0.300 175.668 176.300 -0.553 0.000 1.173 118 M CA -0.563 54.495 55.300 -0.404 0.000 1.052 118 M CB 1.063 33.496 32.600 -0.279 0.000 1.577 118 M HN 0.374 nan 8.290 nan 0.000 0.455 119 D N 4.506 124.414 120.400 -0.821 0.000 2.363 119 D HA 0.080 4.720 4.640 0.000 0.000 0.263 119 D C -0.195 175.759 176.300 -0.576 0.000 1.258 119 D CA 0.334 53.626 54.000 -1.181 0.000 0.907 119 D CB 0.655 41.007 40.800 -0.746 0.000 1.107 119 D HN 0.646 nan 8.370 nan 0.000 0.495 120 L N 3.351 124.291 121.223 -0.472 0.000 3.062 120 L HA 0.101 4.441 4.340 0.000 0.000 0.255 120 L C 0.983 177.762 176.870 -0.151 0.000 1.274 120 L CA -0.440 54.282 54.840 -0.196 0.000 1.047 120 L CB -0.108 41.950 42.059 -0.001 0.000 1.402 120 L HN 0.272 nan 8.230 nan 0.000 0.550 121 S N -1.894 113.694 115.700 -0.185 0.000 2.608 121 S HA 0.007 4.477 4.470 0.000 0.000 0.261 121 S C 0.947 175.566 174.600 0.032 0.000 1.314 121 S CA -0.258 57.911 58.200 -0.050 0.000 0.992 121 S CB 0.769 63.953 63.200 -0.027 0.000 0.935 121 S HN 0.273 nan 8.310 nan 0.000 0.564 122 Y N 1.699 121.997 120.300 -0.004 0.000 2.293 122 Y HA -0.101 4.449 4.550 0.000 0.000 0.291 122 Y C 2.720 178.626 175.900 0.011 0.000 1.137 122 Y CA 1.839 59.948 58.100 0.016 0.000 1.202 122 Y CB -0.767 37.722 38.460 0.048 0.000 0.990 122 Y HN 0.863 nan 8.280 nan 0.000 0.537 123 S N -0.695 115.038 115.700 0.055 0.000 2.419 123 S HA -0.202 4.268 4.470 0.000 0.000 0.235 123 S C 1.628 176.174 174.600 -0.091 0.000 1.019 123 S CA 1.352 59.545 58.200 -0.011 0.000 0.982 123 S CB -0.453 62.768 63.200 0.035 0.000 0.789 123 S HN 0.395 nan 8.310 nan 0.000 0.490 124 M N 1.023 120.558 119.600 -0.108 0.000 2.568 124 M HA 0.251 4.731 4.480 0.000 0.000 0.226 124 M C 1.789 178.006 176.300 -0.137 0.000 1.148 124 M CA 0.342 55.574 55.300 -0.113 0.000 1.007 124 M CB -0.771 31.752 32.600 -0.128 0.000 1.651 124 M HN 0.444 nan 8.290 nan 0.000 0.488 125 K N 1.631 121.891 120.400 -0.233 0.000 2.032 125 K HA -0.191 4.129 4.320 0.000 0.000 0.209 125 K C 1.379 177.902 176.600 -0.130 0.000 1.048 125 K CA 1.858 57.999 56.287 -0.242 0.000 0.927 125 K CB 0.036 32.253 32.500 -0.472 0.000 0.712 125 K HN 0.424 nan 8.250 nan 0.000 0.441 126 D N -0.430 119.901 120.400 -0.115 0.000 2.363 126 D HA -0.126 4.514 4.640 0.000 0.000 0.226 126 D C 0.347 176.645 176.300 -0.004 0.000 1.020 126 D CA 0.719 54.687 54.000 -0.053 0.000 0.892 126 D CB 0.086 40.855 40.800 -0.051 0.000 0.900 126 D HN 0.197 nan 8.370 nan 0.000 0.531 127 D N 0.082 120.477 120.400 -0.009 0.000 2.433 127 D HA 0.022 4.662 4.640 0.000 0.000 0.211 127 D C 1.897 178.218 176.300 0.036 0.000 1.114 127 D CA -0.314 53.702 54.000 0.027 0.000 0.837 127 D CB 0.675 41.471 40.800 -0.007 0.000 0.984 127 D HN 0.116 nan 8.370 nan 0.000 0.505 128 L N 0.134 121.370 121.223 0.022 0.000 1.994 128 L HA -0.084 4.256 4.340 0.000 0.000 0.208 128 L C 2.117 179.008 176.870 0.036 0.000 1.071 128 L CA 1.768 56.608 54.840 0.001 0.000 0.745 128 L CB -0.698 41.357 42.059 -0.006 0.000 0.892 128 L HN 0.138 nan 8.230 nan 0.000 0.431 129 W N 0.023 121.289 121.300 -0.056 0.000 2.321 129 W HA -0.283 4.377 4.660 0.000 0.000 0.306 129 W C 2.653 179.151 176.519 -0.035 0.000 1.217 129 W CA 2.414 59.732 57.345 -0.045 0.000 1.257 129 W CB -0.361 29.075 29.460 -0.040 0.000 1.145 129 W HN 0.158 nan 8.180 nan 0.000 0.509 130 S N 0.671 116.514 115.700 0.238 0.000 2.359 130 S HA -0.249 4.221 4.470 0.000 0.000 0.224 130 S C 1.838 176.388 174.600 -0.084 0.000 1.035 130 S CA 1.957 60.224 58.200 0.110 0.000 1.018 130 S CB -0.845 62.459 63.200 0.174 0.000 0.876 130 S HN 0.536 nan 8.310 nan 0.000 0.448 131 I N -0.208 120.329 120.570 -0.054 0.000 2.617 131 I HA -0.088 4.082 4.170 0.000 0.000 0.256 131 I C 2.126 178.205 176.117 -0.064 0.000 1.167 131 I CA 1.110 62.405 61.300 -0.008 0.000 1.469 131 I CB -0.518 37.462 38.000 -0.034 0.000 1.098 131 I HN 0.181 nan 8.210 nan 0.000 0.436 132 Q N 1.454 121.120 119.800 -0.224 0.000 2.079 132 Q HA -0.194 4.146 4.340 0.000 0.000 0.200 132 Q C 2.020 177.763 176.000 -0.428 0.000 0.974 132 Q CA 2.020 57.627 55.803 -0.327 0.000 0.840 132 Q CB -0.292 28.230 28.738 -0.359 0.000 0.898 132 Q HN 0.604 nan 8.270 nan 0.000 0.430 133 N N 0.603 118.922 118.700 -0.636 0.000 2.084 133 N HA -0.183 4.557 4.740 0.000 0.000 0.190 133 N C 1.591 176.893 175.510 -0.348 0.000 1.030 133 N CA 0.808 53.467 53.050 -0.652 0.000 0.849 133 N CB -0.171 37.679 38.487 -1.062 0.000 1.012 133 N HN 0.134 nan 8.380 nan 0.000 0.423 134 L N 0.293 121.366 121.223 -0.249 0.000 2.046 134 L HA 0.076 4.416 4.340 0.000 0.000 0.208 134 L C 2.087 178.772 176.870 -0.308 0.000 1.077 134 L CA 2.156 56.893 54.840 -0.172 0.000 0.747 134 L CB -1.270 40.771 42.059 -0.030 0.000 0.896 134 L HN 0.281 nan 8.230 nan 0.000 0.432 135 G N -1.493 107.061 108.800 -0.410 0.000 2.480 135 G HA2 -0.349 3.611 3.960 0.000 0.000 0.216 135 G HA3 -0.349 3.611 3.960 0.000 0.000 0.216 135 G C 1.501 176.309 174.900 -0.153 0.000 1.200 135 G CA 1.637 46.394 45.100 -0.570 0.000 0.782 135 G HN 0.526 nan 8.290 nan 0.000 0.554 136 T N -0.902 113.564 114.554 -0.147 0.000 2.867 136 T HA 0.028 4.378 4.350 0.000 0.000 0.268 136 T C 2.182 176.830 174.700 -0.087 0.000 1.057 136 T CA 1.382 63.446 62.100 -0.060 0.000 1.136 136 T CB -0.087 68.705 68.868 -0.127 0.000 0.874 136 T HN 0.130 nan 8.240 nan 0.000 0.466 137 K N 1.133 121.451 120.400 -0.136 0.000 2.057 137 K HA 0.182 4.502 4.320 0.000 0.000 0.206 137 K C 2.360 178.887 176.600 -0.121 0.000 1.050 137 K CA 0.674 56.892 56.287 -0.115 0.000 0.935 137 K CB -0.705 31.729 32.500 -0.110 0.000 0.715 137 K HN 0.391 nan 8.250 nan 0.000 0.439 138 L N 0.752 121.877 121.223 -0.163 0.000 1.989 138 L HA -0.237 4.103 4.340 0.000 0.000 0.211 138 L C 2.609 179.362 176.870 -0.196 0.000 1.071 138 L CA 1.501 56.233 54.840 -0.180 0.000 0.749 138 L CB -0.634 41.273 42.059 -0.253 0.000 0.890 138 L HN 0.139 nan 8.230 nan 0.000 0.431 139 A N -0.569 122.119 122.820 -0.221 0.000 1.851 139 A HA -0.231 4.089 4.320 0.000 0.000 0.216 139 A C 2.348 179.839 177.584 -0.154 0.000 1.195 139 A CA 2.576 54.454 52.037 -0.266 0.000 0.622 139 A CB -1.087 17.791 19.000 -0.203 0.000 0.831 139 A HN 0.418 nan 8.150 nan 0.000 0.444 140 T N -0.186 114.309 114.554 -0.099 0.000 2.701 140 T HA -0.122 4.228 4.350 0.000 0.000 0.263 140 T C 2.110 176.759 174.700 -0.084 0.000 1.040 140 T CA 1.518 63.573 62.100 -0.075 0.000 1.147 140 T CB -0.247 68.588 68.868 -0.055 0.000 0.865 140 T HN 0.432 nan 8.240 nan 0.000 0.426 141 Q N 0.379 120.126 119.800 -0.088 0.000 2.123 141 Q HA 0.136 4.476 4.340 0.000 0.000 0.199 141 Q C 2.281 178.215 176.000 -0.110 0.000 0.966 141 Q CA 0.877 56.629 55.803 -0.086 0.000 0.845 141 Q CB -0.364 28.330 28.738 -0.074 0.000 0.907 141 Q HN 0.430 nan 8.270 nan 0.000 0.439 142 M N 0.155 119.680 119.600 -0.126 0.000 2.319 142 M HA -0.051 4.429 4.480 0.000 0.000 0.265 142 M C 1.937 178.144 176.300 -0.154 0.000 1.068 142 M CA 0.927 56.136 55.300 -0.153 0.000 1.118 142 M CB -0.725 31.793 32.600 -0.137 0.000 1.395 142 M HN 0.042 nan 8.290 nan 0.000 0.435 143 R N 1.236 121.660 120.500 -0.126 0.000 2.120 143 R HA -0.069 4.271 4.340 0.000 0.000 0.234 143 R C 1.852 178.091 176.300 -0.101 0.000 1.123 143 R CA 1.579 57.616 56.100 -0.104 0.000 0.975 143 R CB -0.256 29.993 30.300 -0.086 0.000 0.866 143 R HN 0.322 nan 8.270 nan 0.000 0.446 144 K N -0.469 119.870 120.400 -0.102 0.000 2.155 144 K HA -0.078 4.243 4.320 0.000 0.000 0.203 144 K C 1.776 178.299 176.600 -0.127 0.000 1.052 144 K CA 1.093 57.323 56.287 -0.094 0.000 0.948 144 K CB -0.204 32.250 32.500 -0.077 0.000 0.728 144 K HN 0.083 nan 8.250 nan 0.000 0.448 145 L N 0.614 121.725 121.223 -0.186 0.000 2.072 145 L HA -0.010 4.330 4.340 0.000 0.000 0.205 145 L C 0.594 177.243 176.870 -0.367 0.000 1.079 145 L CA 1.579 56.238 54.840 -0.302 0.000 0.752 145 L CB 0.212 42.019 42.059 -0.420 0.000 0.906 145 L HN -0.009 nan 8.230 nan 0.000 0.436 146 T N -2.261 112.122 114.554 -0.285 0.000 2.991 146 T HA 0.259 4.609 4.350 0.000 0.000 0.303 146 T C 0.811 175.464 174.700 -0.079 0.000 1.015 146 T CA 0.012 62.016 62.100 -0.159 0.000 1.007 146 T CB 1.103 69.914 68.868 -0.095 0.000 1.034 146 T HN 0.296 nan 8.240 nan 0.000 0.446 147 S N 3.791 119.462 115.700 -0.048 0.000 2.555 147 S HA 0.023 4.493 4.470 0.000 0.000 0.230 147 S C 0.924 175.515 174.600 -0.015 0.000 0.978 147 S CA 0.360 58.539 58.200 -0.035 0.000 0.934 147 S CB -0.187 62.994 63.200 -0.031 0.000 0.766 147 S HN 0.670 nan 8.310 nan 0.000 0.533 148 N N 1.499 120.204 118.700 0.008 0.000 2.376 148 N HA 0.301 5.041 4.740 0.000 0.000 0.249 148 N C -0.584 174.952 175.510 0.042 0.000 1.140 148 N CA -0.211 52.857 53.050 0.030 0.000 0.870 148 N CB 0.410 38.928 38.487 0.052 0.000 1.124 148 N HN 0.410 nan 8.380 nan 0.000 0.505 149 L N 1.027 122.255 121.223 0.010 0.000 2.380 149 L HA 0.253 4.593 4.340 0.000 0.000 0.273 149 L C 0.036 176.901 176.870 -0.007 0.000 1.138 149 L CA 0.133 54.972 54.840 -0.001 0.000 0.832 149 L CB 0.494 42.519 42.059 -0.056 0.000 1.124 149 L HN -0.013 nan 8.230 nan 0.000 0.454 150 R N 5.904 126.410 120.500 0.009 0.000 2.561 150 R HA 0.601 4.941 4.340 0.000 0.000 0.297 150 R C -1.278 175.001 176.300 -0.035 0.000 0.969 150 R CA -0.765 55.331 56.100 -0.007 0.000 0.879 150 R CB 2.035 32.353 30.300 0.029 0.000 1.178 150 R HN 0.702 nan 8.270 nan 0.000 0.445 151 I N 1.043 121.546 120.570 -0.112 0.000 2.689 151 I HA 0.737 4.907 4.170 0.000 0.000 0.299 151 I C -0.621 175.449 176.117 -0.078 0.000 1.059 151 I CA -0.366 60.799 61.300 -0.226 0.000 1.055 151 I CB 2.268 39.889 38.000 -0.632 0.000 1.243 151 I HN 0.759 nan 8.210 nan 0.000 0.425 152 G N 4.910 113.774 108.800 0.108 0.000 2.645 152 G HA2 0.680 4.640 3.960 0.000 0.000 0.292 152 G HA3 0.680 4.640 3.960 0.000 0.000 0.292 152 G C -1.824 173.301 174.900 0.373 0.000 1.415 152 G CA -0.558 44.770 45.100 0.379 0.000 0.785 152 G HN 0.725 nan 8.290 nan 0.000 0.483 153 F N -1.690 118.240 119.950 -0.034 0.000 2.713 153 F HA 0.889 5.416 4.527 0.000 0.000 0.311 153 F C -0.125 175.508 175.800 -0.278 0.000 1.141 153 F CA -0.534 57.227 58.000 -0.399 0.000 0.939 153 F CB 1.499 40.504 39.000 0.009 0.000 1.325 153 F HN 1.055 nan 8.300 nan 0.000 0.453 154 G N 0.026 108.767 108.800 -0.100 0.000 2.766 154 G HA2 0.879 4.839 3.960 0.000 0.000 0.288 154 G HA3 0.879 4.839 3.960 0.000 0.000 0.288 154 G C -2.238 172.887 174.900 0.374 0.000 1.408 154 G CA -0.619 44.605 45.100 0.206 0.000 0.852 154 G HN 1.359 nan 8.290 nan 0.000 0.487 155 A N -0.864 122.197 122.820 0.402 0.000 2.515 155 A HA 0.950 5.270 4.320 0.000 0.000 0.296 155 A C -1.212 176.801 177.584 0.714 0.000 1.094 155 A CA -0.719 51.570 52.037 0.421 0.000 0.718 155 A CB 1.461 20.670 19.000 0.349 0.000 1.307 155 A HN 1.891 nan 8.150 nan 0.000 0.408 156 F N -0.623 119.570 119.950 0.406 0.000 2.626 156 F HA 0.791 5.318 4.527 0.000 0.000 0.311 156 F C -0.506 175.244 175.800 -0.083 0.000 1.088 156 F CA -0.787 57.386 58.000 0.288 0.000 0.949 156 F CB 0.864 40.051 39.000 0.311 0.000 1.322 156 F HN 0.353 nan 8.300 nan 0.000 0.461 157 V N -0.591 119.267 119.914 -0.094 0.000 3.938 157 V HA 0.433 4.553 4.120 0.000 0.000 0.193 157 V C -0.892 175.314 176.094 0.188 0.000 1.148 157 V CA 0.600 62.820 62.300 -0.134 0.000 1.354 157 V CB 0.619 32.186 31.823 -0.426 0.000 1.627 157 V HN 0.897 nan 8.190 nan 0.000 0.512 158 D N -1.320 119.153 120.400 0.122 0.000 2.738 158 D HA 0.256 4.896 4.640 0.000 0.000 0.308 158 D C -1.454 174.936 176.300 0.150 0.000 1.311 158 D CA -0.628 53.474 54.000 0.170 0.000 0.799 158 D CB 1.480 42.342 40.800 0.103 0.000 1.332 158 D HN 0.082 nan 8.370 nan 0.000 0.441 159 K N 1.725 122.185 120.400 0.100 0.000 2.419 159 K HA 0.204 4.524 4.320 0.000 0.000 0.282 159 K C -1.925 174.792 176.600 0.196 0.000 1.056 159 K CA -0.992 55.367 56.287 0.119 0.000 1.035 159 K CB 0.432 32.952 32.500 0.032 0.000 0.921 159 K HN 0.115 nan 8.250 nan 0.000 0.472 160 P HA 0.019 nan 4.420 nan 0.000 0.237 160 P C -0.832 176.538 177.300 0.117 0.000 1.788 160 P CA 0.083 63.271 63.100 0.147 0.000 1.061 160 P CB 0.241 32.027 31.700 0.144 0.000 1.967 161 V N 1.331 121.330 119.914 0.142 0.000 2.969 161 V HA 0.348 4.468 4.120 0.000 0.000 0.304 161 V C -0.383 175.705 176.094 -0.010 0.000 1.192 161 V CA -0.765 61.572 62.300 0.062 0.000 0.962 161 V CB 2.420 34.273 31.823 0.050 0.000 1.045 161 V HN 0.287 nan 8.190 nan 0.000 0.428 162 S N 6.380 122.039 115.700 -0.068 0.000 2.549 162 S HA 0.332 4.802 4.470 0.000 0.000 0.286 162 S C -1.358 173.075 174.600 -0.278 0.000 1.314 162 S CA -0.014 58.103 58.200 -0.140 0.000 1.062 162 S CB 1.139 64.284 63.200 -0.092 0.000 0.865 162 S HN 0.819 nan 8.310 nan 0.000 0.498 163 P HA 0.097 nan 4.420 nan 0.000 0.255 163 P C 0.432 177.576 177.300 -0.260 0.000 1.248 163 P CA 0.387 63.309 63.100 -0.296 0.000 0.807 163 P CB -0.097 31.447 31.700 -0.260 0.000 1.150 164 Y N -0.184 120.081 120.300 -0.059 0.000 2.181 164 Y HA -0.008 4.542 4.550 0.000 0.000 0.288 164 Y C 1.915 177.734 175.900 -0.134 0.000 1.146 164 Y CA 0.158 58.227 58.100 -0.051 0.000 1.164 164 Y CB -0.454 38.025 38.460 0.031 0.000 0.982 164 Y HN -0.067 nan 8.280 nan 0.000 0.515 165 M N 0.429 120.052 119.600 0.038 0.000 2.233 165 M HA 0.213 4.693 4.480 0.000 0.000 0.355 165 M C -1.371 174.879 176.300 -0.083 0.000 1.191 165 M CA -0.597 54.706 55.300 0.006 0.000 1.101 165 M CB 0.555 33.201 32.600 0.077 0.000 1.592 165 M HN 0.060 nan 8.290 nan 0.000 0.461 166 Y N 5.361 125.691 120.300 0.050 0.000 2.544 166 Y HA 0.118 4.668 4.550 0.000 0.000 0.330 166 Y C 1.031 176.939 175.900 0.015 0.000 1.136 166 Y CA 0.053 58.169 58.100 0.026 0.000 1.417 166 Y CB 0.157 38.631 38.460 0.023 0.000 1.229 166 Y HN 0.659 nan 8.280 nan 0.000 0.532 167 I N -0.559 120.093 120.570 0.138 0.000 4.050 167 I HA 0.414 4.584 4.170 0.000 0.000 0.327 167 I C -0.318 175.824 176.117 0.042 0.000 1.473 167 I CA -0.213 61.127 61.300 0.066 0.000 1.124 167 I CB 0.229 38.246 38.000 0.028 0.000 1.129 167 I HN 0.380 nan 8.210 nan 0.000 0.428 168 S N 0.565 116.301 115.700 0.060 0.000 2.547 168 S HA 0.689 5.159 4.470 0.000 0.000 0.270 168 S C -2.970 171.631 174.600 0.002 0.000 1.150 168 S CA -0.889 57.319 58.200 0.014 0.000 0.850 168 S CB 1.542 64.755 63.200 0.023 0.000 1.118 168 S HN 0.059 nan 8.310 nan 0.000 0.461 169 P HA 0.383 nan 4.420 nan 0.000 0.275 169 P C -2.111 175.088 177.300 -0.168 0.000 1.266 169 P CA -1.246 61.785 63.100 -0.114 0.000 0.793 169 P CB -0.619 30.990 31.700 -0.152 0.000 1.074 170 P HA -0.194 nan 4.420 nan 0.000 0.217 170 P C 1.172 178.367 177.300 -0.175 0.000 1.148 170 P CA 1.621 64.648 63.100 -0.122 0.000 0.834 170 P CB -0.087 31.556 31.700 -0.095 0.000 0.783 171 E N -0.532 119.470 120.200 -0.330 0.000 2.204 171 E HA -0.116 4.234 4.350 0.000 0.000 0.195 171 E C 2.050 178.463 176.600 -0.312 0.000 0.990 171 E CA 1.273 57.425 56.400 -0.413 0.000 0.821 171 E CB -0.981 28.192 29.700 -0.878 0.000 0.750 171 E HN 0.212 nan 8.360 nan 0.000 0.477 172 A N 0.253 122.902 122.820 -0.285 0.000 2.067 172 A HA -0.084 4.236 4.320 0.000 0.000 0.219 172 A C 1.988 179.572 177.584 -0.001 0.000 1.158 172 A CA 0.738 52.719 52.037 -0.093 0.000 0.661 172 A CB -0.415 18.558 19.000 -0.046 0.000 0.801 172 A HN 0.193 nan 8.150 nan 0.000 0.452 173 L N -1.042 120.174 121.223 -0.012 0.000 2.044 173 L HA -0.149 4.191 4.340 0.000 0.000 0.205 173 L C 2.608 179.505 176.870 0.045 0.000 1.075 173 L CA 1.805 56.663 54.840 0.030 0.000 0.747 173 L CB -0.399 41.669 42.059 0.014 0.000 0.903 173 L HN 0.560 nan 8.230 nan 0.000 0.435 174 E N 0.139 120.352 120.200 0.023 0.000 2.152 174 E HA -0.182 4.168 4.350 0.000 0.000 0.192 174 E C 0.459 177.097 176.600 0.063 0.000 0.983 174 E CA 0.598 57.023 56.400 0.041 0.000 0.818 174 E CB 0.323 30.037 29.700 0.023 0.000 0.758 174 E HN 0.233 nan 8.360 nan 0.000 0.467 175 N N -0.157 118.578 118.700 0.059 0.000 2.690 175 N HA 0.187 4.927 4.740 0.000 0.000 0.255 175 N C -2.441 173.116 175.510 0.078 0.000 1.195 175 N CA -2.076 51.025 53.050 0.086 0.000 0.790 175 N CB 1.499 40.059 38.487 0.121 0.000 1.216 175 N HN -0.164 nan 8.380 nan 0.000 0.528 176 P HA -0.063 nan 4.420 nan 0.000 0.220 176 P C 0.441 177.685 177.300 -0.093 0.000 1.144 176 P CA 1.019 64.137 63.100 0.029 0.000 0.800 176 P CB 0.213 31.973 31.700 0.100 0.000 0.772 177 c N -3.213 115.358 118.600 -0.049 0.000 2.578 177 c HA 0.116 4.686 4.570 0.000 0.000 0.285 177 c C 2.200 176.256 174.090 -0.056 0.000 1.297 177 c CA -0.639 55.620 56.329 -0.116 0.000 1.690 177 c CB -2.516 39.955 42.510 -0.065 0.000 1.773 177 c HN 0.255 nan 8.230 nan 0.000 0.594 178 Y N 3.613 123.839 120.300 -0.123 0.000 2.114 178 Y HA -0.264 4.286 4.550 0.000 0.000 0.282 178 Y C 2.246 178.088 175.900 -0.097 0.000 1.165 178 Y CA 2.453 60.501 58.100 -0.087 0.000 1.148 178 Y CB -0.200 38.218 38.460 -0.070 0.000 0.972 178 Y HN 0.487 nan 8.280 nan 0.000 0.504 179 D N -0.540 119.825 120.400 -0.058 0.000 2.371 179 D HA -0.160 4.480 4.640 0.000 0.000 0.221 179 D C 1.337 177.536 176.300 -0.168 0.000 0.986 179 D CA 1.034 54.955 54.000 -0.132 0.000 0.899 179 D CB -0.542 40.218 40.800 -0.067 0.000 0.902 179 D HN 0.516 nan 8.370 nan 0.000 0.530 180 M N -0.215 119.282 119.600 -0.172 0.000 2.383 180 M HA 0.142 4.622 4.480 0.000 0.000 0.247 180 M C -0.034 176.193 176.300 -0.123 0.000 1.117 180 M CA -0.137 55.083 55.300 -0.134 0.000 0.995 180 M CB 0.186 32.707 32.600 -0.131 0.000 1.480 180 M HN -0.212 nan 8.290 nan 0.000 0.485 181 K N 1.553 121.843 120.400 -0.182 0.000 3.071 181 K HA -0.167 4.153 4.320 0.000 0.000 0.265 181 K C 0.037 176.580 176.600 -0.094 0.000 1.060 181 K CA 1.076 57.260 56.287 -0.171 0.000 0.767 181 K CB -2.349 30.068 32.500 -0.139 0.000 1.241 181 K HN 0.634 nan 8.250 nan 0.000 0.486 182 T N -4.054 110.457 114.554 -0.070 0.000 2.716 182 T HA 0.571 4.921 4.350 0.000 0.000 0.286 182 T C -0.247 174.458 174.700 0.008 0.000 1.052 182 T CA -0.732 61.359 62.100 -0.015 0.000 1.024 182 T CB 2.548 71.429 68.868 0.021 0.000 1.349 182 T HN -0.032 nan 8.240 nan 0.000 0.525 183 T N 0.908 115.487 114.554 0.041 0.000 2.841 183 T HA 0.721 5.071 4.350 0.000 0.000 0.283 183 T C -0.157 174.595 174.700 0.086 0.000 1.000 183 T CA -0.627 61.509 62.100 0.060 0.000 0.977 183 T CB 0.428 69.330 68.868 0.056 0.000 0.979 183 T HN 1.193 nan 8.240 nan 0.000 0.446 184 c N 1.743 120.401 118.600 0.096 0.000 3.285 184 c HA 0.809 5.379 4.570 0.000 0.000 0.320 184 c C -0.326 173.838 174.090 0.124 0.000 1.411 184 c CA -1.418 54.986 56.329 0.125 0.000 1.429 184 c CB -0.193 42.420 42.510 0.172 0.000 1.812 184 c HN 0.861 nan 8.230 nan 0.000 0.454 185 L N 1.912 123.225 121.223 0.149 0.000 2.452 185 L HA 0.387 4.727 4.340 0.000 0.000 0.267 185 L C -1.976 175.010 176.870 0.193 0.000 1.188 185 L CA -1.177 53.765 54.840 0.169 0.000 0.821 185 L CB 0.419 42.606 42.059 0.212 0.000 1.102 185 L HN 0.479 nan 8.230 nan 0.000 0.470 186 P HA -0.022 nan 4.420 nan 0.000 0.267 186 P C -0.429 177.052 177.300 0.302 0.000 1.200 186 P CA -0.051 63.171 63.100 0.204 0.000 0.772 186 P CB 0.464 32.268 31.700 0.173 0.000 0.855 187 M N 3.829 123.565 119.600 0.228 0.000 2.243 187 M HA 0.412 4.892 4.480 0.000 0.000 0.341 187 M C -0.814 175.669 176.300 0.304 0.000 1.130 187 M CA 0.411 55.813 55.300 0.170 0.000 1.162 187 M CB -0.153 32.521 32.600 0.124 0.000 1.497 187 M HN 0.326 nan 8.290 nan 0.000 0.456 188 F N 1.204 121.271 119.950 0.194 0.000 2.668 188 F HA 0.722 5.249 4.527 0.000 0.000 0.309 188 F C 0.140 176.104 175.800 0.273 0.000 1.117 188 F CA -0.668 57.477 58.000 0.242 0.000 0.951 188 F CB 0.392 39.563 39.000 0.285 0.000 1.323 188 F HN 0.561 nan 8.300 nan 0.000 0.451 189 G N 0.282 109.368 108.800 0.476 0.000 2.654 189 G HA2 0.116 4.076 3.960 0.000 0.000 0.215 189 G HA3 0.116 4.076 3.960 0.000 0.000 0.215 189 G C -1.184 174.089 174.900 0.622 0.000 1.310 189 G CA 1.084 46.456 45.100 0.452 0.000 0.866 189 G HN 0.836 nan 8.290 nan 0.000 0.558 190 Y N 0.355 120.979 120.300 0.539 0.000 2.406 190 Y HA 0.668 5.218 4.550 0.000 0.000 0.340 190 Y C -0.834 175.262 175.900 0.326 0.000 0.975 190 Y CA -1.749 56.639 58.100 0.480 0.000 1.056 190 Y CB 1.748 40.411 38.460 0.339 0.000 1.210 190 Y HN 0.123 nan 8.280 nan 0.000 0.448 191 K N 5.054 125.278 120.400 -0.293 0.000 2.450 191 K HA 0.243 4.563 4.320 0.000 0.000 0.257 191 K C -1.641 174.550 176.600 -0.681 0.000 0.953 191 K CA -0.852 55.024 56.287 -0.686 0.000 0.844 191 K CB 0.573 32.610 32.500 -0.771 0.000 1.103 191 K HN 0.912 nan 8.250 nan 0.000 0.429 192 H N 3.154 121.745 119.070 -0.798 0.000 2.767 192 H HA 0.163 4.719 4.556 0.000 0.000 0.316 192 H C 0.097 175.224 175.328 -0.334 0.000 1.059 192 H CA 0.056 55.880 56.048 -0.373 0.000 1.461 192 H CB 0.898 30.531 29.762 -0.215 0.000 1.475 192 H HN 0.355 nan 8.280 nan 0.000 0.531 193 V N 4.606 124.023 119.914 -0.828 0.000 3.013 193 V HA 0.154 4.274 4.120 0.000 0.000 0.238 193 V C -0.416 175.145 176.094 -0.890 0.000 1.161 193 V CA 0.061 61.844 62.300 -0.862 0.000 1.170 193 V CB 0.205 31.398 31.823 -1.051 0.000 0.917 193 V HN 0.532 nan 8.190 nan 0.000 0.478 194 L N 0.575 121.222 121.223 -0.959 0.000 2.528 194 L HA 0.557 4.897 4.340 0.000 0.000 0.267 194 L C -0.144 176.653 176.870 -0.122 0.000 0.961 194 L CA 0.125 54.682 54.840 -0.471 0.000 0.866 194 L CB 1.592 43.480 42.059 -0.285 0.000 1.248 194 L HN 0.067 nan 8.230 nan 0.000 0.404 195 T N 4.701 119.273 114.554 0.030 0.000 2.932 195 T HA 0.260 4.610 4.350 0.000 0.000 0.312 195 T C 0.575 175.361 174.700 0.142 0.000 1.071 195 T CA -0.173 62.065 62.100 0.231 0.000 1.128 195 T CB 0.191 69.154 68.868 0.157 0.000 0.984 195 T HN 0.467 nan 8.240 nan 0.000 0.549 196 L N 2.874 124.147 121.223 0.083 0.000 2.660 196 L HA 0.122 4.462 4.340 0.000 0.000 0.272 196 L C 0.989 177.879 176.870 0.034 0.000 1.194 196 L CA 0.382 55.243 54.840 0.036 0.000 0.945 196 L CB -0.268 41.746 42.059 -0.075 0.000 1.212 196 L HN 0.668 nan 8.230 nan 0.000 0.490 197 T N 0.276 114.855 114.554 0.042 0.000 2.896 197 T HA 0.275 4.625 4.350 0.000 0.000 0.297 197 T C 0.216 174.921 174.700 0.009 0.000 1.108 197 T CA -0.726 61.396 62.100 0.036 0.000 1.004 197 T CB 1.508 70.413 68.868 0.063 0.000 1.159 197 T HN 0.682 nan 8.240 nan 0.000 0.499 198 D N 1.680 122.085 120.400 0.008 0.000 2.328 198 D HA 0.045 4.685 4.640 0.000 0.000 0.221 198 D C 0.325 176.625 176.300 0.000 0.000 1.072 198 D CA 0.096 54.091 54.000 -0.007 0.000 0.850 198 D CB 0.022 40.821 40.800 -0.002 0.000 0.922 198 D HN 0.531 nan 8.370 nan 0.000 0.516 199 Q N 0.902 120.716 119.800 0.024 0.000 2.678 199 Q HA 0.183 4.523 4.340 0.000 0.000 0.222 199 Q C 0.887 176.928 176.000 0.067 0.000 1.281 199 Q CA -0.306 55.521 55.803 0.040 0.000 0.994 199 Q CB 1.564 30.331 28.738 0.050 0.000 1.452 199 Q HN 0.049 nan 8.270 nan 0.000 0.570 200 V N 1.409 121.344 119.914 0.035 0.000 2.343 200 V HA -0.262 3.858 4.120 0.000 0.000 0.247 200 V C 1.953 178.111 176.094 0.107 0.000 1.051 200 V CA 2.206 64.533 62.300 0.045 0.000 1.036 200 V CB -0.238 31.575 31.823 -0.016 0.000 0.654 200 V HN 0.720 nan 8.190 nan 0.000 0.451 201 T N -0.321 114.271 114.554 0.062 0.000 2.759 201 T HA -0.258 4.092 4.350 0.000 0.000 0.269 201 T C 2.007 176.745 174.700 0.063 0.000 1.042 201 T CA 1.952 64.082 62.100 0.050 0.000 1.140 201 T CB -0.250 68.634 68.868 0.026 0.000 0.864 201 T HN 0.464 nan 8.240 nan 0.000 0.455 202 R N -0.027 120.522 120.500 0.082 0.000 2.062 202 R HA -0.029 4.311 4.340 0.000 0.000 0.229 202 R C 2.257 178.626 176.300 0.116 0.000 1.128 202 R CA 1.174 57.321 56.100 0.079 0.000 0.960 202 R CB -0.558 29.788 30.300 0.076 0.000 0.855 202 R HN 0.408 nan 8.270 nan 0.000 0.432 203 F N 2.278 122.245 119.950 0.029 0.000 2.120 203 F HA -0.281 4.246 4.527 0.000 0.000 0.300 203 F C 1.668 177.457 175.800 -0.018 0.000 1.095 203 F CA 1.981 60.015 58.000 0.057 0.000 1.249 203 F CB -0.301 38.721 39.000 0.038 0.000 0.995 203 F HN 0.123 nan 8.300 nan 0.000 0.480 204 N N 0.715 119.457 118.700 0.069 0.000 2.142 204 N HA -0.159 4.581 4.740 0.000 0.000 0.186 204 N C 1.755 177.165 175.510 -0.167 0.000 1.023 204 N CA 1.678 54.674 53.050 -0.091 0.000 0.852 204 N CB -0.545 37.952 38.487 0.016 0.000 0.998 204 N HN 0.518 nan 8.380 nan 0.000 0.424 205 E N 0.802 120.952 120.200 -0.084 0.000 2.038 205 E HA -0.162 4.188 4.350 0.000 0.000 0.195 205 E C 1.675 178.212 176.600 -0.104 0.000 1.000 205 E CA 0.947 57.302 56.400 -0.074 0.000 0.803 205 E CB 0.035 29.718 29.700 -0.028 0.000 0.750 205 E HN 0.299 nan 8.360 nan 0.000 0.448 206 E N 0.401 120.545 120.200 -0.093 0.000 2.077 206 E HA -0.149 4.201 4.350 0.000 0.000 0.193 206 E C 2.340 178.826 176.600 -0.190 0.000 0.989 206 E CA 0.682 57.059 56.400 -0.038 0.000 0.800 206 E CB -0.372 29.415 29.700 0.145 0.000 0.746 206 E HN 0.124 nan 8.360 nan 0.000 0.452 207 V N 1.509 121.095 119.914 -0.547 0.000 2.392 207 V HA -0.254 3.866 4.120 0.000 0.000 0.249 207 V C 2.178 178.023 176.094 -0.414 0.000 1.059 207 V CA 1.813 63.633 62.300 -0.801 0.000 1.051 207 V CB -0.367 30.844 31.823 -1.019 0.000 0.658 207 V HN 0.219 nan 8.190 nan 0.000 0.455 208 K N -0.347 119.881 120.400 -0.287 0.000 2.365 208 K HA -0.079 4.241 4.320 0.000 0.000 0.199 208 K C 1.941 178.471 176.600 -0.117 0.000 1.045 208 K CA 0.745 56.922 56.287 -0.183 0.000 0.962 208 K CB -0.074 32.343 32.500 -0.138 0.000 0.759 208 K HN 0.435 nan 8.250 nan 0.000 0.469 209 K N 0.414 120.752 120.400 -0.103 0.000 2.418 209 K HA 0.021 4.341 4.320 0.000 0.000 0.195 209 K C 0.219 176.798 176.600 -0.034 0.000 1.035 209 K CA 0.271 56.528 56.287 -0.050 0.000 1.003 209 K CB 0.321 32.803 32.500 -0.029 0.000 0.793 209 K HN 0.063 nan 8.250 nan 0.000 0.494 210 Q N 1.156 120.921 119.800 -0.059 0.000 2.373 210 Q HA 0.099 4.439 4.340 0.000 0.000 0.255 210 Q C 0.171 176.163 176.000 -0.012 0.000 0.980 210 Q CA 0.186 55.975 55.803 -0.023 0.000 0.882 210 Q CB 1.529 30.236 28.738 -0.051 0.000 1.249 210 Q HN 0.163 nan 8.270 nan 0.000 0.438 211 S N -1.061 114.655 115.700 0.026 0.000 2.651 211 S HA 0.704 5.175 4.470 0.000 0.000 0.279 211 S C -0.153 174.488 174.600 0.069 0.000 1.148 211 S CA -0.866 57.355 58.200 0.035 0.000 0.837 211 S CB 1.021 64.248 63.200 0.044 0.000 1.138 211 S HN 0.441 nan 8.310 nan 0.000 0.478 212 V N -0.567 119.384 119.914 0.061 0.000 2.904 212 V HA 0.807 4.927 4.120 0.000 0.000 0.305 212 V C 0.513 176.699 176.094 0.153 0.000 1.067 212 V CA -0.190 62.157 62.300 0.079 0.000 1.044 212 V CB 1.015 32.852 31.823 0.024 0.000 1.050 212 V HN 1.056 nan 8.190 nan 0.000 0.475 213 S N 1.580 117.372 115.700 0.154 0.000 2.702 213 S HA 0.737 5.207 4.470 0.000 0.000 0.272 213 S C -0.241 174.482 174.600 0.205 0.000 1.068 213 S CA -0.884 57.419 58.200 0.172 0.000 0.964 213 S CB 1.252 64.527 63.200 0.125 0.000 1.307 213 S HN 1.094 nan 8.310 nan 0.000 0.567 214 R N 0.434 121.031 120.500 0.161 0.000 2.594 214 R HA 0.370 4.710 4.340 0.000 0.000 0.265 214 R C -1.674 174.754 176.300 0.213 0.000 1.070 214 R CA -0.371 55.840 56.100 0.185 0.000 0.909 214 R CB 0.971 31.297 30.300 0.042 0.000 1.243 214 R HN 1.003 nan 8.270 nan 0.000 0.455 215 N N 0.540 119.378 118.700 0.229 0.000 3.102 215 N HA 0.344 5.084 4.740 0.000 0.000 0.299 215 N C -0.010 175.574 175.510 0.122 0.000 1.482 215 N CA -1.048 52.106 53.050 0.174 0.000 0.785 215 N CB 1.752 40.304 38.487 0.109 0.000 1.680 215 N HN 0.503 nan 8.380 nan 0.000 0.594 216 R N -0.669 119.735 120.500 -0.160 0.000 2.105 216 R HA 0.030 4.370 4.340 0.000 0.000 0.214 216 R C -0.579 175.729 176.300 0.012 0.000 1.091 216 R CA 0.814 56.766 56.100 -0.246 0.000 1.007 216 R CB -0.191 29.778 30.300 -0.551 0.000 0.912 216 R HN 0.826 nan 8.270 nan 0.000 0.450 217 D N -0.706 119.745 120.400 0.085 0.000 2.181 217 D HA 0.170 4.810 4.640 0.000 0.000 0.248 217 D C 0.390 176.739 176.300 0.082 0.000 1.020 217 D CA -0.053 54.019 54.000 0.120 0.000 0.891 217 D CB 1.834 42.771 40.800 0.227 0.000 1.187 217 D HN 0.119 nan 8.370 nan 0.000 0.443 218 A N 2.369 125.210 122.820 0.036 0.000 1.877 218 A HA 0.051 4.372 4.320 0.000 0.000 0.216 218 A C -1.449 176.094 177.584 -0.069 0.000 1.186 218 A CA 0.808 52.848 52.037 0.004 0.000 0.620 218 A CB -1.670 17.329 19.000 -0.001 0.000 0.822 218 A HN 0.587 nan 8.150 nan 0.000 0.443 219 P HA 0.282 nan 4.420 nan 0.000 0.271 219 P C -0.263 176.768 177.300 -0.449 0.000 1.216 219 P CA 0.165 62.993 63.100 -0.454 0.000 0.771 219 P CB 0.759 31.950 31.700 -0.848 0.000 0.864 220 E N 1.099 121.168 120.200 -0.218 0.000 2.303 220 E HA 0.446 4.796 4.350 0.000 0.000 0.254 220 E C 0.892 177.538 176.600 0.077 0.000 0.979 220 E CA -0.900 55.537 56.400 0.061 0.000 0.843 220 E CB 0.804 30.659 29.700 0.259 0.000 1.245 220 E HN 0.450 nan 8.360 nan 0.000 0.413 221 G N -0.296 108.651 108.800 0.244 0.000 3.702 221 G HA2 0.192 4.152 3.960 0.000 0.000 0.288 221 G HA3 0.192 4.152 3.960 0.000 0.000 0.288 221 G C 0.926 175.838 174.900 0.020 0.000 1.193 221 G CA 0.210 45.467 45.100 0.262 0.000 0.952 221 G HN 0.454 nan 8.290 nan 0.000 0.544 222 G N 0.494 109.095 108.800 -0.332 0.000 2.471 222 G HA2 -0.142 3.818 3.960 0.000 0.000 0.219 222 G HA3 -0.142 3.818 3.960 0.000 0.000 0.219 222 G C 1.302 176.143 174.900 -0.099 0.000 1.125 222 G CA 0.362 44.914 45.100 -0.913 0.000 0.775 222 G HN 0.342 nan 8.290 nan 0.000 0.548 223 F N 1.509 121.328 119.950 -0.219 0.000 2.325 223 F HA 0.067 4.594 4.527 0.000 0.000 0.299 223 F C 2.173 177.883 175.800 -0.150 0.000 1.090 223 F CA 0.092 57.973 58.000 -0.197 0.000 1.392 223 F CB -0.421 38.494 39.000 -0.142 0.000 1.053 223 F HN 0.094 nan 8.300 nan 0.000 0.521 224 D N 0.148 120.617 120.400 0.115 0.000 2.104 224 D HA -0.156 4.484 4.640 0.000 0.000 0.194 224 D C 2.387 178.502 176.300 -0.309 0.000 0.994 224 D CA 1.538 55.489 54.000 -0.083 0.000 0.830 224 D CB -0.441 40.391 40.800 0.054 0.000 0.959 224 D HN 0.195 nan 8.370 nan 0.000 0.452 225 A N 0.506 123.160 122.820 -0.277 0.000 1.898 225 A HA -0.111 4.209 4.320 0.000 0.000 0.216 225 A C 2.406 179.721 177.584 -0.450 0.000 1.181 225 A CA 0.780 52.475 52.037 -0.570 0.000 0.620 225 A CB -0.663 18.178 19.000 -0.265 0.000 0.819 225 A HN 0.195 nan 8.150 nan 0.000 0.442 226 I N -1.256 119.182 120.570 -0.221 0.000 2.163 226 I HA -0.304 3.866 4.170 0.000 0.000 0.243 226 I C 2.672 178.657 176.117 -0.219 0.000 1.085 226 I CA 2.031 63.222 61.300 -0.182 0.000 1.347 226 I CB -0.260 37.564 38.000 -0.294 0.000 1.044 226 I HN 0.443 nan 8.210 nan 0.000 0.408 227 M N 0.442 119.895 119.600 -0.245 0.000 2.086 227 M HA -0.225 4.255 4.480 0.000 0.000 0.261 227 M C 2.239 178.413 176.300 -0.210 0.000 1.067 227 M CA 1.874 57.047 55.300 -0.212 0.000 1.116 227 M CB -0.448 32.042 32.600 -0.183 0.000 1.348 227 M HN 0.081 nan 8.290 nan 0.000 0.407 228 Q N -0.142 119.477 119.800 -0.301 0.000 2.079 228 Q HA 0.030 4.370 4.340 0.000 0.000 0.200 228 Q C 2.266 178.171 176.000 -0.158 0.000 0.974 228 Q CA 1.788 57.456 55.803 -0.225 0.000 0.840 228 Q CB -0.972 27.624 28.738 -0.236 0.000 0.898 228 Q HN 0.688 nan 8.270 nan 0.000 0.430 229 A N 0.490 123.162 122.820 -0.248 0.000 1.978 229 A HA -0.157 4.163 4.320 0.000 0.000 0.220 229 A C 2.280 179.915 177.584 0.084 0.000 1.170 229 A CA 1.946 53.908 52.037 -0.125 0.000 0.636 229 A CB -0.630 18.363 19.000 -0.012 0.000 0.810 229 A HN 0.372 nan 8.150 nan 0.000 0.448 230 T N -0.491 114.055 114.554 -0.014 0.000 2.770 230 T HA -0.058 4.292 4.350 0.000 0.000 0.263 230 T C 1.862 176.523 174.700 -0.066 0.000 1.039 230 T CA 1.877 63.932 62.100 -0.076 0.000 1.142 230 T CB -0.444 68.325 68.868 -0.164 0.000 0.868 230 T HN 0.644 nan 8.240 nan 0.000 0.435 231 V N -1.390 118.484 119.914 -0.067 0.000 3.506 231 V HA 0.265 4.385 4.120 0.000 0.000 0.263 231 V C 0.966 177.036 176.094 -0.039 0.000 1.203 231 V CA -0.309 61.950 62.300 -0.067 0.000 1.133 231 V CB -1.048 30.726 31.823 -0.082 0.000 0.802 231 V HN 0.348 nan 8.190 nan 0.000 0.459 232 c N 2.846 121.433 118.600 -0.021 0.000 2.298 232 c HA 0.359 4.929 4.570 0.000 0.000 0.451 232 c C 1.523 175.594 174.090 -0.032 0.000 1.028 232 c CA -0.557 55.748 56.329 -0.041 0.000 1.324 232 c CB -1.566 40.907 42.510 -0.061 0.000 1.534 232 c HN 0.546 nan 8.230 nan 0.000 0.528 233 D N 1.250 121.656 120.400 0.009 0.000 2.103 233 D HA -0.192 4.448 4.640 0.000 0.000 0.190 233 D C 1.964 178.251 176.300 -0.022 0.000 0.997 233 D CA 1.503 55.539 54.000 0.061 0.000 0.833 233 D CB -0.092 40.727 40.800 0.033 0.000 0.961 233 D HN 0.724 nan 8.370 nan 0.000 0.447 234 E N 0.177 120.349 120.200 -0.047 0.000 2.107 234 E HA -0.145 4.205 4.350 0.000 0.000 0.191 234 E C 1.780 178.311 176.600 -0.116 0.000 0.982 234 E CA 0.760 57.123 56.400 -0.061 0.000 0.809 234 E CB 0.269 29.948 29.700 -0.036 0.000 0.756 234 E HN -0.018 nan 8.360 nan 0.000 0.459 235 K N 0.526 120.826 120.400 -0.167 0.000 2.026 235 K HA -0.116 4.204 4.320 0.000 0.000 0.208 235 K C 2.095 178.399 176.600 -0.494 0.000 1.048 235 K CA 0.870 56.987 56.287 -0.282 0.000 0.929 235 K CB -0.193 32.120 32.500 -0.312 0.000 0.713 235 K HN 0.281 nan 8.250 nan 0.000 0.439 236 I N -0.444 119.791 120.570 -0.558 0.000 2.333 236 I HA -0.034 4.136 4.170 0.000 0.000 0.246 236 I C 1.303 177.088 176.117 -0.554 0.000 1.106 236 I CA 1.338 62.200 61.300 -0.732 0.000 1.411 236 I CB -1.157 36.184 38.000 -1.098 0.000 1.082 236 I HN 0.404 nan 8.210 nan 0.000 0.420 237 G N 0.471 109.002 108.800 -0.449 0.000 2.167 237 G HA2 -0.219 3.741 3.960 0.000 0.000 0.194 237 G HA3 -0.219 3.741 3.960 0.000 0.000 0.194 237 G C -0.433 174.363 174.900 -0.173 0.000 1.027 237 G CA -0.512 44.450 45.100 -0.230 0.000 0.717 237 G HN 0.270 nan 8.290 nan 0.000 0.501 238 W N 0.757 121.999 121.300 -0.097 0.000 2.264 238 W HA 0.524 5.184 4.660 0.000 0.000 0.331 238 W C 1.243 177.754 176.519 -0.013 0.000 1.364 238 W CA -0.566 56.709 57.345 -0.116 0.000 1.253 238 W CB 0.426 29.633 29.460 -0.420 0.000 1.215 238 W HN 0.179 nan 8.180 nan 0.000 0.561 239 R N 2.795 123.506 120.500 0.352 0.000 2.441 239 R HA 0.093 4.433 4.340 0.000 0.000 0.284 239 R C 1.195 177.689 176.300 0.324 0.000 1.070 239 R CA -0.791 55.464 56.100 0.259 0.000 1.047 239 R CB 0.583 30.998 30.300 0.191 0.000 1.016 239 R HN 0.520 nan 8.270 nan 0.000 0.477 240 N N 1.373 120.184 118.700 0.184 0.000 2.025 240 N HA -0.134 4.606 4.740 0.000 0.000 0.194 240 N C -0.188 175.387 175.510 0.109 0.000 1.044 240 N CA 1.461 54.598 53.050 0.145 0.000 0.851 240 N CB 0.014 38.547 38.487 0.078 0.000 1.036 240 N HN 0.513 nan 8.380 nan 0.000 0.422 241 D N 0.750 121.187 120.400 0.062 0.000 2.767 241 D HA 0.496 5.136 4.640 0.000 0.000 0.241 241 D C -0.697 175.590 176.300 -0.021 0.000 1.187 241 D CA 0.056 54.056 54.000 -0.000 0.000 0.999 241 D CB 0.211 41.010 40.800 -0.001 0.000 1.042 241 D HN 0.185 nan 8.370 nan 0.000 0.510 242 A N 0.044 122.814 122.820 -0.082 0.000 2.594 242 A HA 0.553 4.874 4.320 0.000 0.000 0.295 242 A C -0.275 177.063 177.584 -0.409 0.000 1.071 242 A CA -0.693 51.275 52.037 -0.114 0.000 0.685 242 A CB 1.701 20.741 19.000 0.066 0.000 1.285 242 A HN 0.061 nan 8.150 nan 0.000 0.405 243 S N 0.173 115.727 115.700 -0.242 0.000 2.510 243 S HA 0.375 4.845 4.470 0.000 0.000 0.279 243 S C -0.498 174.006 174.600 -0.161 0.000 1.284 243 S CA 0.036 58.079 58.200 -0.261 0.000 1.059 243 S CB -0.318 62.823 63.200 -0.099 0.000 0.901 243 S HN 0.603 nan 8.310 nan 0.000 0.491 244 H N 3.950 123.027 119.070 0.011 0.000 2.541 244 H HA 0.481 5.037 4.556 0.000 0.000 0.316 244 H C -0.578 174.752 175.328 0.004 0.000 1.043 244 H CA -0.675 55.381 56.048 0.013 0.000 1.232 244 H CB 0.759 30.294 29.762 -0.379 0.000 1.406 244 H HN 0.356 nan 8.280 nan 0.000 0.469 245 L N 3.983 125.391 121.223 0.308 0.000 2.341 245 L HA 0.328 4.668 4.340 0.000 0.000 0.278 245 L C -1.013 176.080 176.870 0.372 0.000 1.005 245 L CA -1.015 53.964 54.840 0.232 0.000 0.818 245 L CB 1.849 44.023 42.059 0.192 0.000 1.259 245 L HN 0.379 nan 8.230 nan 0.000 0.418 246 L N 4.873 126.257 121.223 0.267 0.000 2.318 246 L HA 0.491 4.831 4.340 0.000 0.000 0.277 246 L C -0.731 176.300 176.870 0.268 0.000 1.008 246 L CA -0.305 54.753 54.840 0.362 0.000 0.846 246 L CB 1.581 43.801 42.059 0.269 0.000 1.220 246 L HN 0.246 nan 8.230 nan 0.000 0.423 247 V N 5.872 125.993 119.914 0.344 0.000 2.364 247 V HA 0.339 4.459 4.120 0.000 0.000 0.272 247 V C -0.380 175.920 176.094 0.343 0.000 1.036 247 V CA -0.358 62.141 62.300 0.332 0.000 0.880 247 V CB 0.904 32.968 31.823 0.402 0.000 0.991 247 V HN 0.624 nan 8.190 nan 0.000 0.460 248 F N 5.216 125.251 119.950 0.141 0.000 2.426 248 F HA 0.665 5.192 4.527 0.000 0.000 0.348 248 F C 0.476 176.361 175.800 0.141 0.000 1.124 248 F CA -0.285 57.805 58.000 0.151 0.000 1.008 248 F CB 1.599 40.705 39.000 0.176 0.000 1.139 248 F HN 0.572 nan 8.300 nan 0.000 0.452 249 T N 2.351 116.620 114.554 -0.476 0.000 2.859 249 T HA 0.742 5.092 4.350 0.000 0.000 0.281 249 T C -0.413 173.977 174.700 -0.517 0.000 1.005 249 T CA -0.552 61.326 62.100 -0.370 0.000 1.025 249 T CB 1.757 70.441 68.868 -0.306 0.000 0.977 249 T HN 0.808 nan 8.240 nan 0.000 0.458 250 T N 0.571 114.965 114.554 -0.267 0.000 2.775 250 T HA 0.381 4.731 4.350 0.000 0.000 0.320 250 T C -1.303 173.373 174.700 -0.040 0.000 1.597 250 T CA -0.369 61.645 62.100 -0.143 0.000 1.022 250 T CB 1.580 70.447 68.868 -0.003 0.000 1.485 250 T HN 0.823 nan 8.240 nan 0.000 0.494 251 D N 0.550 120.953 120.400 0.005 0.000 2.479 251 D HA 0.541 5.181 4.640 0.000 0.000 0.218 251 D C 0.178 176.528 176.300 0.084 0.000 1.177 251 D CA -0.111 53.913 54.000 0.039 0.000 0.830 251 D CB 0.436 41.242 40.800 0.011 0.000 1.014 251 D HN 0.674 nan 8.370 nan 0.000 0.503 252 A N 0.424 123.324 122.820 0.135 0.000 2.569 252 A HA 0.562 4.882 4.320 0.000 0.000 0.290 252 A C -0.194 177.509 177.584 0.197 0.000 1.136 252 A CA -0.985 51.128 52.037 0.126 0.000 0.710 252 A CB 1.581 20.622 19.000 0.069 0.000 1.303 252 A HN 0.119 nan 8.150 nan 0.000 0.413 253 K N -0.190 120.247 120.400 0.061 0.000 2.234 253 K HA 0.390 4.710 4.320 0.000 0.000 0.251 253 K C -0.293 176.256 176.600 -0.086 0.000 1.011 253 K CA 0.229 56.495 56.287 -0.034 0.000 0.889 253 K CB 0.327 32.757 32.500 -0.117 0.000 1.011 253 K HN 0.550 nan 8.250 nan 0.000 0.505 254 T N -0.027 114.381 114.554 -0.244 0.000 2.876 254 T HA 0.171 4.521 4.350 0.000 0.000 0.289 254 T C -0.827 173.477 174.700 -0.661 0.000 1.014 254 T CA -0.742 61.082 62.100 -0.460 0.000 0.986 254 T CB 0.671 69.097 68.868 -0.737 0.000 1.021 254 T HN 0.514 nan 8.240 nan 0.000 0.458 255 H N 3.394 122.062 119.070 -0.671 0.000 2.790 255 H HA 0.422 4.978 4.556 0.000 0.000 0.358 255 H C 0.485 175.308 175.328 -0.842 0.000 1.103 255 H CA 0.332 55.844 56.048 -0.893 0.000 1.426 255 H CB 0.490 29.234 29.762 -1.697 0.000 1.424 255 H HN 0.648 nan 8.280 nan 0.000 0.599 256 I N -1.280 119.069 120.570 -0.369 0.000 3.042 256 I HA 0.637 4.807 4.170 0.000 0.000 0.310 256 I C -0.061 176.102 176.117 0.076 0.000 1.117 256 I CA -1.583 59.646 61.300 -0.118 0.000 1.003 256 I CB 1.744 39.685 38.000 -0.098 0.000 1.228 256 I HN 0.479 nan 8.210 nan 0.000 0.443 257 A N 3.624 126.536 122.820 0.153 0.000 2.587 257 A HA 0.361 4.681 4.320 0.000 0.000 0.235 257 A C 0.872 178.538 177.584 0.138 0.000 1.044 257 A CA 0.592 52.733 52.037 0.173 0.000 0.754 257 A CB -0.417 18.656 19.000 0.122 0.000 0.968 257 A HN 1.144 nan 8.150 nan 0.000 0.509 258 L N -0.115 121.198 121.223 0.151 0.000 3.803 258 L HA -0.273 4.067 4.340 0.000 0.000 0.407 258 L C 1.052 178.006 176.870 0.141 0.000 0.735 258 L CA 1.033 55.944 54.840 0.119 0.000 2.621 258 L CB -1.587 40.521 42.059 0.082 0.000 1.075 258 L HN 0.708 nan 8.230 nan 0.000 0.644 259 D N 0.808 121.321 120.400 0.187 0.000 2.144 259 D HA -0.078 4.562 4.640 0.000 0.000 0.199 259 D C 1.976 178.438 176.300 0.269 0.000 0.984 259 D CA 1.627 55.753 54.000 0.211 0.000 0.834 259 D CB -0.250 40.656 40.800 0.176 0.000 0.955 259 D HN 0.577 nan 8.370 nan 0.000 0.465 260 G N 0.397 109.389 108.800 0.320 0.000 2.479 260 G HA2 -0.328 3.632 3.960 0.000 0.000 0.220 260 G HA3 -0.328 3.632 3.960 0.000 0.000 0.220 260 G C 1.602 176.575 174.900 0.122 0.000 1.115 260 G CA 0.482 45.712 45.100 0.215 0.000 0.757 260 G HN 0.244 nan 8.290 nan 0.000 0.560 261 R N -0.622 119.937 120.500 0.098 0.000 2.200 261 R HA 0.003 4.343 4.340 0.000 0.000 0.234 261 R C 1.983 178.297 176.300 0.024 0.000 1.127 261 R CA 0.637 56.766 56.100 0.049 0.000 0.989 261 R CB -0.216 30.111 30.300 0.046 0.000 0.869 261 R HN 0.349 nan 8.270 nan 0.000 0.459 262 L N -0.419 120.827 121.223 0.039 0.000 2.376 262 L HA -0.005 4.335 4.340 0.000 0.000 0.219 262 L C 1.756 178.533 176.870 -0.155 0.000 1.133 262 L CA 1.287 56.106 54.840 -0.036 0.000 0.816 262 L CB 0.002 42.056 42.059 -0.008 0.000 0.933 262 L HN 0.161 nan 8.230 nan 0.000 0.449 263 A N -1.298 121.443 122.820 -0.132 0.000 2.465 263 A HA 0.526 4.846 4.320 0.000 0.000 0.255 263 A C 1.640 179.176 177.584 -0.080 0.000 1.274 263 A CA 0.415 52.343 52.037 -0.180 0.000 0.920 263 A CB -0.379 18.543 19.000 -0.129 0.000 1.033 263 A HN 0.385 nan 8.150 nan 0.000 0.516 264 G N -0.305 108.465 108.800 -0.050 0.000 2.153 264 G HA2 -0.233 3.727 3.960 0.000 0.000 0.252 264 G HA3 -0.233 3.727 3.960 0.000 0.000 0.252 264 G C 0.041 174.928 174.900 -0.022 0.000 0.994 264 G CA 0.450 45.530 45.100 -0.032 0.000 0.698 264 G HN 0.525 nan 8.290 nan 0.000 0.521 265 I N 1.214 121.776 120.570 -0.013 0.000 2.307 265 I HA 0.364 4.534 4.170 0.000 0.000 0.289 265 I C 1.485 177.600 176.117 -0.004 0.000 1.021 265 I CA -0.457 60.831 61.300 -0.019 0.000 1.224 265 I CB 1.475 39.451 38.000 -0.039 0.000 1.376 265 I HN 0.093 nan 8.210 nan 0.000 0.470 266 V N 1.565 121.476 119.914 -0.006 0.000 3.604 266 V HA 0.162 4.282 4.120 0.000 0.000 0.277 266 V C 0.817 176.914 176.094 0.005 0.000 1.399 266 V CA -0.143 62.160 62.300 0.006 0.000 1.034 266 V CB -0.189 31.638 31.823 0.006 0.000 0.824 266 V HN 0.778 nan 8.190 nan 0.000 0.439 267 Q N 2.550 122.346 119.800 -0.007 0.000 2.271 267 Q HA 0.235 4.575 4.340 0.000 0.000 0.273 267 Q C -2.365 173.639 176.000 0.007 0.000 1.051 267 Q CA -1.556 54.244 55.803 -0.005 0.000 0.901 267 Q CB 0.960 29.686 28.738 -0.020 0.000 1.174 267 Q HN 0.355 nan 8.270 nan 0.000 0.385 268 P HA -0.054 nan 4.420 nan 0.000 0.269 268 P C -0.618 176.706 177.300 0.041 0.000 1.209 268 P CA -0.215 62.904 63.100 0.033 0.000 0.776 268 P CB 0.464 32.183 31.700 0.032 0.000 0.876 269 N N 2.484 121.217 118.700 0.056 0.000 2.454 269 N HA -0.071 4.669 4.740 0.000 0.000 0.260 269 N C 0.465 176.021 175.510 0.077 0.000 1.218 269 N CA 0.250 53.347 53.050 0.078 0.000 0.904 269 N CB 0.457 38.994 38.487 0.083 0.000 1.065 269 N HN 0.398 nan 8.380 nan 0.000 0.462 270 D N 2.392 122.859 120.400 0.112 0.000 2.339 270 D HA 0.080 4.720 4.640 0.000 0.000 0.217 270 D C 1.154 177.503 176.300 0.081 0.000 1.050 270 D CA 0.500 54.563 54.000 0.105 0.000 0.856 270 D CB -0.384 40.507 40.800 0.151 0.000 0.922 270 D HN 0.726 nan 8.370 nan 0.000 0.518 271 G N 0.202 109.047 108.800 0.074 0.000 2.166 271 G HA2 -0.343 3.617 3.960 0.000 0.000 0.260 271 G HA3 -0.343 3.617 3.960 0.000 0.000 0.260 271 G C 0.093 174.990 174.900 -0.004 0.000 0.986 271 G CA 0.585 45.697 45.100 0.020 0.000 0.683 271 G HN 0.505 nan 8.290 nan 0.000 0.527 272 Q N -1.213 118.595 119.800 0.013 0.000 2.193 272 Q HA 0.547 4.887 4.340 0.000 0.000 0.246 272 Q C 0.499 176.350 176.000 -0.249 0.000 0.959 272 Q CA -0.517 55.206 55.803 -0.132 0.000 0.904 272 Q CB 1.842 30.466 28.738 -0.191 0.000 1.238 272 Q HN 0.392 nan 8.270 nan 0.000 0.469 273 c N 1.893 120.316 118.600 -0.294 0.000 2.514 273 c HA 0.197 4.767 4.570 0.000 0.000 0.392 273 c C -0.034 173.836 174.090 -0.368 0.000 1.294 273 c CA -0.076 56.129 56.329 -0.206 0.000 1.957 273 c CB -0.778 41.666 42.510 -0.109 0.000 2.541 273 c HN 0.763 nan 8.230 nan 0.000 0.569 274 H N 4.173 123.368 119.070 0.209 0.000 2.767 274 H HA 0.183 4.739 4.556 0.000 0.000 0.235 274 H C 0.826 176.314 175.328 0.266 0.000 1.256 274 H CA -0.027 56.158 56.048 0.229 0.000 0.957 274 H CB 0.178 30.101 29.762 0.267 0.000 2.117 274 H HN 0.539 nan 8.280 nan 0.000 0.602 275 V N -0.184 119.895 119.914 0.275 0.000 2.450 275 V HA 0.277 4.397 4.120 0.000 0.000 0.222 275 V C 1.645 177.825 176.094 0.145 0.000 1.102 275 V CA 1.150 63.587 62.300 0.228 0.000 1.102 275 V CB -0.472 31.452 31.823 0.169 0.000 0.715 275 V HN 0.748 nan 8.190 nan 0.000 0.491 276 G N 0.334 109.187 108.800 0.087 0.000 2.593 276 G HA2 -0.306 3.654 3.960 0.000 0.000 0.237 276 G HA3 -0.306 3.654 3.960 0.000 0.000 0.237 276 G C 0.982 175.919 174.900 0.061 0.000 1.312 276 G CA 1.056 46.194 45.100 0.063 0.000 0.896 276 G HN 1.193 nan 8.290 nan 0.000 0.574 277 S N 0.119 115.849 115.700 0.050 0.000 2.380 277 S HA -0.288 4.182 4.470 0.000 0.000 0.229 277 S C 1.843 176.474 174.600 0.050 0.000 1.050 277 S CA 2.786 61.011 58.200 0.041 0.000 1.100 277 S CB -0.605 62.613 63.200 0.030 0.000 0.984 277 S HN 1.709 nan 8.310 nan 0.000 0.434 278 D N 1.183 121.623 120.400 0.067 0.000 2.363 278 D HA -0.024 4.616 4.640 0.000 0.000 0.226 278 D C 0.226 176.618 176.300 0.152 0.000 1.020 278 D CA 0.575 54.631 54.000 0.094 0.000 0.892 278 D CB -0.945 39.901 40.800 0.076 0.000 0.900 278 D HN 0.409 nan 8.370 nan 0.000 0.531 279 N N -0.519 118.242 118.700 0.102 0.000 2.800 279 N HA -0.188 4.552 4.740 0.000 0.000 0.250 279 N C -1.041 174.417 175.510 -0.087 0.000 1.078 279 N CA 0.701 53.766 53.050 0.026 0.000 0.804 279 N CB -1.992 36.472 38.487 -0.037 0.000 1.135 279 N HN 0.528 nan 8.380 nan 0.000 0.565 280 H N -0.831 118.235 119.070 -0.007 0.000 2.479 280 H HA 0.345 4.901 4.556 0.000 0.000 0.335 280 H C -0.150 175.282 175.328 0.173 0.000 1.142 280 H CA -0.521 55.552 56.048 0.042 0.000 1.234 280 H CB 0.525 30.320 29.762 0.055 0.000 1.503 280 H HN 0.083 nan 8.280 nan 0.000 0.510 281 Y N 2.366 122.807 120.300 0.235 0.000 2.674 281 Y HA 0.014 4.564 4.550 0.000 0.000 0.354 281 Y C 1.190 177.222 175.900 0.219 0.000 1.089 281 Y CA -0.582 57.689 58.100 0.284 0.000 1.444 281 Y CB 0.046 38.737 38.460 0.385 0.000 1.187 281 Y HN 0.707 nan 8.280 nan 0.000 0.523 282 S N 3.498 119.222 115.700 0.039 0.000 2.453 282 S HA -0.065 4.405 4.470 0.000 0.000 0.231 282 S C 1.686 176.080 174.600 -0.344 0.000 1.005 282 S CA 0.535 58.678 58.200 -0.096 0.000 0.949 282 S CB -0.271 62.935 63.200 0.009 0.000 0.774 282 S HN 0.719 nan 8.310 nan 0.000 0.510 283 A N 0.946 123.324 122.820 -0.738 0.000 2.307 283 A HA 0.424 4.744 4.320 0.000 0.000 0.218 283 A C 2.006 179.103 177.584 -0.811 0.000 1.228 283 A CA 0.588 52.176 52.037 -0.747 0.000 0.857 283 A CB -0.793 17.793 19.000 -0.691 0.000 0.897 283 A HN 0.486 nan 8.150 nan 0.000 0.495 284 S N 0.539 115.691 115.700 -0.913 0.000 2.374 284 S HA -0.185 4.285 4.470 0.000 0.000 0.227 284 S C 2.064 176.561 174.600 -0.173 0.000 1.037 284 S CA 2.539 60.518 58.200 -0.369 0.000 1.024 284 S CB -0.331 62.847 63.200 -0.036 0.000 0.861 284 S HN 0.823 nan 8.310 nan 0.000 0.456 285 T N -1.935 112.527 114.554 -0.152 0.000 3.086 285 T HA 0.155 4.505 4.350 0.000 0.000 0.250 285 T C 1.239 175.879 174.700 -0.100 0.000 1.074 285 T CA 0.928 62.978 62.100 -0.084 0.000 0.988 285 T CB 0.102 68.943 68.868 -0.044 0.000 0.988 285 T HN 0.498 nan 8.240 nan 0.000 0.530 286 T N -1.661 112.805 114.554 -0.146 0.000 3.004 286 T HA 0.487 4.837 4.350 0.000 0.000 0.266 286 T C 0.036 174.665 174.700 -0.118 0.000 0.986 286 T CA -0.613 61.413 62.100 -0.124 0.000 0.902 286 T CB -0.010 68.778 68.868 -0.134 0.000 1.118 286 T HN 0.401 nan 8.240 nan 0.000 0.522 287 M N 1.850 121.371 119.600 -0.133 0.000 2.446 287 M HA 0.514 4.994 4.480 0.000 0.000 0.294 287 M C -1.744 174.501 176.300 -0.091 0.000 1.158 287 M CA -0.686 54.564 55.300 -0.084 0.000 0.899 287 M CB 2.255 34.817 32.600 -0.064 0.000 1.687 287 M HN -0.107 nan 8.290 nan 0.000 0.455 288 D N 1.949 122.315 120.400 -0.057 0.000 2.360 288 D HA 0.144 4.784 4.640 0.000 0.000 0.242 288 D C -1.082 175.182 176.300 -0.059 0.000 1.184 288 D CA 0.497 54.450 54.000 -0.079 0.000 0.930 288 D CB 0.537 41.351 40.800 0.023 0.000 1.161 288 D HN 0.404 nan 8.370 nan 0.000 0.447 289 Y N 1.109 121.450 120.300 0.070 0.000 2.683 289 Y HA 0.143 4.693 4.550 0.000 0.000 0.340 289 Y C -1.293 174.654 175.900 0.078 0.000 1.245 289 Y CA -1.087 57.060 58.100 0.079 0.000 1.485 289 Y CB -0.266 38.230 38.460 0.061 0.000 1.328 289 Y HN 0.236 nan 8.280 nan 0.000 0.603 290 P HA 0.082 nan 4.420 nan 0.000 0.277 290 P C -0.677 176.695 177.300 0.121 0.000 1.240 290 P CA -0.502 62.671 63.100 0.122 0.000 0.798 290 P CB 1.212 32.939 31.700 0.044 0.000 0.979 291 S N 1.750 117.489 115.700 0.064 0.000 2.632 291 S HA 0.216 4.686 4.470 0.000 0.000 0.267 291 S C 1.606 176.197 174.600 -0.015 0.000 1.276 291 S CA -0.710 57.517 58.200 0.045 0.000 0.998 291 S CB 0.069 63.291 63.200 0.036 0.000 0.953 291 S HN 0.350 nan 8.310 nan 0.000 0.547 292 L N 1.173 122.384 121.223 -0.020 0.000 2.083 292 L HA 0.020 4.360 4.340 0.000 0.000 0.209 292 L C 2.853 179.684 176.870 -0.066 0.000 1.083 292 L CA 1.427 56.223 54.840 -0.073 0.000 0.752 292 L CB -1.382 40.665 42.059 -0.020 0.000 0.899 292 L HN 0.976 nan 8.230 nan 0.000 0.433 293 G N 0.258 109.040 108.800 -0.030 0.000 2.422 293 G HA2 -0.267 3.693 3.960 0.000 0.000 0.218 293 G HA3 -0.267 3.693 3.960 0.000 0.000 0.218 293 G C 1.583 176.456 174.900 -0.045 0.000 1.146 293 G CA 0.712 45.794 45.100 -0.029 0.000 0.769 293 G HN 0.222 nan 8.290 nan 0.000 0.547 294 L N 0.026 121.222 121.223 -0.046 0.000 2.131 294 L HA 0.300 4.640 4.340 0.000 0.000 0.206 294 L C 2.815 179.632 176.870 -0.089 0.000 1.087 294 L CA 1.264 56.074 54.840 -0.051 0.000 0.767 294 L CB -0.330 41.712 42.059 -0.028 0.000 0.917 294 L HN 0.207 nan 8.230 nan 0.000 0.441 295 M N -1.186 118.337 119.600 -0.127 0.000 2.080 295 M HA -0.217 4.263 4.480 0.000 0.000 0.260 295 M C 2.024 178.223 176.300 -0.168 0.000 1.068 295 M CA 2.362 57.548 55.300 -0.191 0.000 1.109 295 M CB -0.726 31.686 32.600 -0.313 0.000 1.342 295 M HN 0.230 nan 8.290 nan 0.000 0.405 296 T N -0.151 114.322 114.554 -0.135 0.000 2.684 296 T HA -0.217 4.133 4.350 0.000 0.000 0.267 296 T C 1.667 176.308 174.700 -0.098 0.000 1.036 296 T CA 1.695 63.729 62.100 -0.109 0.000 1.148 296 T CB -0.343 68.481 68.868 -0.073 0.000 0.863 296 T HN 0.492 nan 8.240 nan 0.000 0.436 297 E N 0.547 120.697 120.200 -0.084 0.000 2.051 297 E HA -0.199 4.151 4.350 0.000 0.000 0.192 297 E C 2.066 178.612 176.600 -0.090 0.000 0.991 297 E CA 0.992 57.348 56.400 -0.074 0.000 0.799 297 E CB 0.099 29.764 29.700 -0.057 0.000 0.748 297 E HN 0.170 nan 8.360 nan 0.000 0.449 298 K N 0.555 120.892 120.400 -0.105 0.000 2.062 298 K HA -0.059 4.261 4.320 0.000 0.000 0.205 298 K C 2.325 178.833 176.600 -0.154 0.000 1.051 298 K CA 0.543 56.758 56.287 -0.121 0.000 0.941 298 K CB -0.605 31.823 32.500 -0.121 0.000 0.719 298 K HN 0.240 nan 8.250 nan 0.000 0.440 299 L N 0.856 121.979 121.223 -0.167 0.000 1.989 299 L HA -0.233 4.107 4.340 0.000 0.000 0.211 299 L C 2.659 179.430 176.870 -0.166 0.000 1.071 299 L CA 1.605 56.331 54.840 -0.191 0.000 0.749 299 L CB -0.633 41.312 42.059 -0.189 0.000 0.890 299 L HN 0.189 nan 8.230 nan 0.000 0.431 300 S N -0.866 114.757 115.700 -0.129 0.000 2.359 300 S HA -0.301 4.169 4.470 0.000 0.000 0.224 300 S C 2.013 176.552 174.600 -0.101 0.000 1.035 300 S CA 1.836 59.974 58.200 -0.104 0.000 1.018 300 S CB -0.218 62.933 63.200 -0.081 0.000 0.876 300 S HN 0.460 nan 8.310 nan 0.000 0.448 301 Q N -0.298 119.440 119.800 -0.103 0.000 2.167 301 Q HA -0.056 4.284 4.340 0.000 0.000 0.202 301 Q C 1.071 177.004 176.000 -0.112 0.000 0.970 301 Q CA 1.021 56.769 55.803 -0.093 0.000 0.855 301 Q CB 0.016 28.703 28.738 -0.085 0.000 0.911 301 Q HN 0.319 nan 8.270 nan 0.000 0.438 302 K N 0.620 120.923 120.400 -0.161 0.000 2.387 302 K HA 0.036 4.356 4.320 0.000 0.000 0.198 302 K C 0.092 176.555 176.600 -0.227 0.000 1.022 302 K CA -0.035 56.117 56.287 -0.225 0.000 1.128 302 K CB 0.067 32.370 32.500 -0.329 0.000 0.853 302 K HN 0.197 nan 8.250 nan 0.000 0.523 303 N N 1.276 119.890 118.700 -0.144 0.000 2.714 303 N HA -0.197 4.543 4.740 0.000 0.000 0.253 303 N C -1.275 174.191 175.510 -0.073 0.000 1.024 303 N CA 0.385 53.388 53.050 -0.077 0.000 0.726 303 N CB -1.458 37.023 38.487 -0.009 0.000 0.908 303 N HN 0.257 nan 8.380 nan 0.000 0.542 304 I N 0.643 121.083 120.570 -0.216 0.000 2.433 304 I HA 0.306 4.476 4.170 0.000 0.000 0.292 304 I C -0.154 175.851 176.117 -0.187 0.000 1.001 304 I CA -0.827 60.298 61.300 -0.292 0.000 1.119 304 I CB 1.523 39.193 38.000 -0.550 0.000 1.289 304 I HN 0.086 nan 8.210 nan 0.000 0.438 305 N N 6.458 125.082 118.700 -0.127 0.000 2.425 305 N HA 0.326 5.066 4.740 0.000 0.000 0.268 305 N C -0.990 174.464 175.510 -0.094 0.000 0.991 305 N CA -0.607 52.386 53.050 -0.096 0.000 0.931 305 N CB 2.339 40.794 38.487 -0.052 0.000 1.130 305 N HN 0.297 nan 8.380 nan 0.000 0.493 306 L N 3.684 124.811 121.223 -0.160 0.000 2.276 306 L HA 0.508 4.848 4.340 0.000 0.000 0.286 306 L C -0.571 176.148 176.870 -0.251 0.000 1.061 306 L CA -0.197 54.498 54.840 -0.241 0.000 0.807 306 L CB 0.416 42.219 42.059 -0.427 0.000 1.177 306 L HN 0.428 nan 8.230 nan 0.000 0.429 307 I N 5.697 126.171 120.570 -0.159 0.000 2.382 307 I HA 0.237 4.407 4.170 0.000 0.000 0.286 307 I C -0.951 175.155 176.117 -0.019 0.000 1.002 307 I CA -0.504 60.758 61.300 -0.062 0.000 1.135 307 I CB 1.111 39.151 38.000 0.067 0.000 1.288 307 I HN 0.415 nan 8.210 nan 0.000 0.448 308 F N 5.117 125.164 119.950 0.161 0.000 2.438 308 F HA 0.357 4.884 4.527 0.000 0.000 0.360 308 F C 0.853 176.738 175.800 0.143 0.000 1.118 308 F CA -0.551 57.560 58.000 0.184 0.000 1.164 308 F CB 0.873 39.966 39.000 0.154 0.000 1.131 308 F HN 0.441 nan 8.300 nan 0.000 0.527 309 A N 4.886 127.894 122.820 0.313 0.000 2.582 309 A HA 0.639 4.959 4.320 0.000 0.000 0.336 309 A C -0.486 177.168 177.584 0.116 0.000 1.445 309 A CA -0.498 51.656 52.037 0.194 0.000 0.997 309 A CB -0.232 18.881 19.000 0.189 0.000 1.148 309 A HN 0.638 nan 8.150 nan 0.000 0.514 310 V N 0.482 120.455 119.914 0.097 0.000 2.960 310 V HA 0.879 4.999 4.120 0.000 0.000 0.315 310 V C 0.225 176.359 176.094 0.067 0.000 1.087 310 V CA -0.212 62.106 62.300 0.031 0.000 0.982 310 V CB 1.244 33.033 31.823 -0.056 0.000 1.039 310 V HN 0.848 nan 8.190 nan 0.000 0.437 311 T N -0.021 114.568 114.554 0.058 0.000 2.860 311 T HA 0.273 4.623 4.350 0.000 0.000 0.299 311 T C 0.973 175.719 174.700 0.077 0.000 1.045 311 T CA 0.580 62.717 62.100 0.063 0.000 1.071 311 T CB 1.030 69.927 68.868 0.048 0.000 0.985 311 T HN 1.172 nan 8.240 nan 0.000 0.537 312 E N 1.858 122.097 120.200 0.065 0.000 2.118 312 E HA -0.301 4.049 4.350 0.000 0.000 0.195 312 E C 1.718 178.353 176.600 0.059 0.000 0.992 312 E CA 1.793 58.230 56.400 0.062 0.000 0.804 312 E CB -0.599 29.130 29.700 0.048 0.000 0.741 312 E HN 0.767 nan 8.360 nan 0.000 0.458 313 N N 1.376 120.108 118.700 0.054 0.000 2.443 313 N HA -0.140 4.600 4.740 0.000 0.000 0.184 313 N C 1.439 176.982 175.510 0.055 0.000 1.037 313 N CA 1.909 54.986 53.050 0.045 0.000 0.896 313 N CB -0.042 38.468 38.487 0.039 0.000 0.959 313 N HN 0.433 nan 8.380 nan 0.000 0.442 314 V N -4.147 115.826 119.914 0.098 0.000 3.346 314 V HA 0.272 4.392 4.120 0.000 0.000 0.309 314 V C 1.958 178.168 176.094 0.193 0.000 1.457 314 V CA -0.377 62.007 62.300 0.140 0.000 1.069 314 V CB -0.089 31.891 31.823 0.262 0.000 0.944 314 V HN -0.091 nan 8.190 nan 0.000 0.449 315 V N 2.292 122.293 119.914 0.144 0.000 2.252 315 V HA -0.342 3.778 4.120 0.000 0.000 0.249 315 V C 2.498 178.650 176.094 0.096 0.000 1.056 315 V CA 3.241 65.629 62.300 0.146 0.000 1.022 315 V CB -1.007 30.878 31.823 0.103 0.000 0.641 315 V HN 0.713 nan 8.190 nan 0.000 0.445 316 N N -0.300 118.419 118.700 0.031 0.000 2.149 316 N HA -0.213 4.527 4.740 0.000 0.000 0.188 316 N C 1.713 177.154 175.510 -0.115 0.000 1.019 316 N CA 1.304 54.338 53.050 -0.027 0.000 0.857 316 N CB -0.245 38.219 38.487 -0.038 0.000 0.997 316 N HN 0.366 nan 8.380 nan 0.000 0.426 317 L N 0.186 121.304 121.223 -0.175 0.000 1.989 317 L HA -0.188 4.152 4.340 0.000 0.000 0.211 317 L C 1.492 178.023 176.870 -0.566 0.000 1.071 317 L CA 1.752 56.328 54.840 -0.439 0.000 0.749 317 L CB -0.750 41.020 42.059 -0.482 0.000 0.890 317 L HN 0.195 nan 8.230 nan 0.000 0.431 318 Y N -0.890 119.296 120.300 -0.190 0.000 2.314 318 Y HA -0.168 4.382 4.550 0.000 0.000 0.293 318 Y C 2.713 178.577 175.900 -0.059 0.000 1.129 318 Y CA 1.311 59.283 58.100 -0.214 0.000 1.201 318 Y CB -0.475 37.796 38.460 -0.315 0.000 0.999 318 Y HN 0.362 nan 8.280 nan 0.000 0.541 319 Q N 0.850 120.714 119.800 0.107 0.000 2.170 319 Q HA -0.168 4.172 4.340 0.000 0.000 0.203 319 Q C 1.470 177.498 176.000 0.046 0.000 0.976 319 Q CA 1.897 57.766 55.803 0.111 0.000 0.858 319 Q CB -0.287 28.498 28.738 0.078 0.000 0.907 319 Q HN 0.300 nan 8.270 nan 0.000 0.433 320 N N -1.053 117.598 118.700 -0.081 0.000 2.216 320 N HA -0.105 4.635 4.740 0.000 0.000 0.183 320 N C 1.160 176.628 175.510 -0.071 0.000 1.017 320 N CA 1.123 54.095 53.050 -0.129 0.000 0.861 320 N CB -0.370 37.960 38.487 -0.262 0.000 0.986 320 N HN 0.318 nan 8.380 nan 0.000 0.428 321 Y N 0.893 121.172 120.300 -0.035 0.000 2.242 321 Y HA -0.014 4.536 4.550 0.000 0.000 0.291 321 Y C 2.696 178.682 175.900 0.143 0.000 1.137 321 Y CA 0.404 58.518 58.100 0.023 0.000 1.181 321 Y CB -0.887 37.553 38.460 -0.033 0.000 0.989 321 Y HN 0.024 nan 8.280 nan 0.000 0.527 322 S N -0.126 115.788 115.700 0.357 0.000 2.383 322 S HA -0.211 4.259 4.470 0.000 0.000 0.229 322 S C 1.805 176.515 174.600 0.183 0.000 1.030 322 S CA 1.511 59.915 58.200 0.340 0.000 1.002 322 S CB -0.206 63.194 63.200 0.334 0.000 0.829 322 S HN 0.570 nan 8.310 nan 0.000 0.467 323 E N 0.151 120.431 120.200 0.133 0.000 2.338 323 E HA 0.025 4.375 4.350 0.000 0.000 0.197 323 E C 1.513 178.158 176.600 0.076 0.000 1.007 323 E CA 0.643 57.093 56.400 0.082 0.000 0.849 323 E CB -0.019 29.712 29.700 0.053 0.000 0.774 323 E HN 0.505 nan 8.360 nan 0.000 0.506 324 L N 0.305 121.592 121.223 0.106 0.000 2.585 324 L HA 0.200 4.540 4.340 0.000 0.000 0.226 324 L C 0.592 177.503 176.870 0.067 0.000 1.113 324 L CA 0.121 55.014 54.840 0.089 0.000 0.876 324 L CB 0.410 42.544 42.059 0.124 0.000 1.072 324 L HN 0.047 nan 8.230 nan 0.000 0.468 325 I N 1.011 121.628 120.570 0.078 0.000 2.621 325 I HA 0.270 4.440 4.170 0.000 0.000 0.276 325 I C -2.385 173.741 176.117 0.015 0.000 1.118 325 I CA -1.825 59.490 61.300 0.025 0.000 1.159 325 I CB 0.916 38.920 38.000 0.007 0.000 1.357 325 I HN -0.230 nan 8.210 nan 0.000 0.513 326 P HA 0.057 nan 4.420 nan 0.000 0.262 326 P C 1.074 178.364 177.300 -0.017 0.000 1.182 326 P CA 0.937 64.038 63.100 0.002 0.000 0.761 326 P CB 0.713 32.410 31.700 -0.005 0.000 0.795 327 G N 1.546 110.341 108.800 -0.009 0.000 2.232 327 G HA2 -0.206 3.754 3.960 0.000 0.000 0.226 327 G HA3 -0.206 3.754 3.960 0.000 0.000 0.226 327 G C 0.336 175.220 174.900 -0.027 0.000 0.996 327 G CA -0.002 45.084 45.100 -0.023 0.000 0.626 327 G HN 0.599 nan 8.290 nan 0.000 0.509 328 T N 2.129 116.669 114.554 -0.024 0.000 2.918 328 T HA 0.537 4.887 4.350 0.000 0.000 0.302 328 T C 0.643 175.365 174.700 0.036 0.000 1.045 328 T CA 0.970 63.046 62.100 -0.040 0.000 1.114 328 T CB 1.426 70.269 68.868 -0.042 0.000 0.965 328 T HN 1.075 nan 8.240 nan 0.000 0.540 329 T N -1.161 113.414 114.554 0.036 0.000 2.916 329 T HA 0.730 5.080 4.350 0.000 0.000 0.292 329 T C -0.846 173.960 174.700 0.177 0.000 1.055 329 T CA -0.825 61.335 62.100 0.099 0.000 1.009 329 T CB 1.368 70.276 68.868 0.067 0.000 1.118 329 T HN 0.307 nan 8.240 nan 0.000 0.497 330 V N 0.817 120.854 119.914 0.204 0.000 2.588 330 V HA 0.839 4.959 4.120 0.000 0.000 0.304 330 V C 0.584 176.785 176.094 0.179 0.000 1.042 330 V CA -0.445 62.010 62.300 0.260 0.000 0.877 330 V CB 1.586 33.581 31.823 0.286 0.000 0.996 330 V HN 1.345 nan 8.190 nan 0.000 0.425 331 G N 2.367 111.273 108.800 0.177 0.000 2.569 331 G HA2 0.657 4.617 3.960 0.000 0.000 0.300 331 G HA3 0.657 4.617 3.960 0.000 0.000 0.300 331 G C -1.316 173.662 174.900 0.129 0.000 1.269 331 G CA -0.685 44.495 45.100 0.133 0.000 0.959 331 G HN 0.527 nan 8.290 nan 0.000 0.478 332 V N 1.294 121.269 119.914 0.102 0.000 2.383 332 V HA 0.276 4.396 4.120 0.000 0.000 0.275 332 V C 0.060 176.206 176.094 0.086 0.000 1.036 332 V CA -0.674 61.681 62.300 0.092 0.000 0.889 332 V CB 1.107 32.976 31.823 0.078 0.000 0.985 332 V HN 0.628 nan 8.190 nan 0.000 0.459 333 L N 6.605 127.878 121.223 0.084 0.000 2.361 333 L HA 0.578 4.918 4.340 0.000 0.000 0.278 333 L C 0.417 177.331 176.870 0.073 0.000 1.113 333 L CA 1.138 56.023 54.840 0.076 0.000 0.849 333 L CB 0.600 42.696 42.059 0.061 0.000 1.155 333 L HN 0.960 nan 8.230 nan 0.000 0.452 334 S N 4.014 119.764 115.700 0.082 0.000 2.790 334 S HA 0.423 4.893 4.470 0.000 0.000 0.292 334 S C 0.740 175.426 174.600 0.143 0.000 1.197 334 S CA -0.706 57.551 58.200 0.095 0.000 0.851 334 S CB 0.671 63.919 63.200 0.080 0.000 1.217 334 S HN 0.580 nan 8.310 nan 0.000 0.526 335 M N 1.215 120.921 119.600 0.176 0.000 2.374 335 M HA 0.062 4.542 4.480 0.000 0.000 0.264 335 M C 0.460 176.925 176.300 0.276 0.000 1.067 335 M CA 1.176 56.666 55.300 0.316 0.000 1.103 335 M CB -0.395 32.318 32.600 0.188 0.000 1.402 335 M HN 0.628 nan 8.290 nan 0.000 0.444 336 D N 0.346 120.837 120.400 0.151 0.000 2.198 336 D HA 0.120 4.760 4.640 0.000 0.000 0.245 336 D C 0.469 176.813 176.300 0.074 0.000 1.079 336 D CA 0.007 54.071 54.000 0.107 0.000 0.854 336 D CB 1.429 42.275 40.800 0.077 0.000 1.148 336 D HN 0.113 nan 8.370 nan 0.000 0.456 337 S N 1.617 117.346 115.700 0.048 0.000 2.558 337 S HA -0.052 4.418 4.470 0.000 0.000 0.217 337 S C 1.651 176.264 174.600 0.021 0.000 0.975 337 S CA 0.055 58.267 58.200 0.019 0.000 0.912 337 S CB 0.185 63.373 63.200 -0.021 0.000 0.776 337 S HN 0.356 nan 8.310 nan 0.000 0.526 338 S N 3.174 118.892 115.700 0.029 0.000 2.374 338 S HA -0.181 4.289 4.470 0.000 0.000 0.227 338 S C 1.906 176.525 174.600 0.032 0.000 1.037 338 S CA 1.454 59.669 58.200 0.026 0.000 1.024 338 S CB -0.755 62.462 63.200 0.029 0.000 0.861 338 S HN 0.718 nan 8.310 nan 0.000 0.456 339 N N 1.351 120.076 118.700 0.042 0.000 2.058 339 N HA -0.112 4.628 4.740 0.000 0.000 0.191 339 N C 1.744 177.287 175.510 0.055 0.000 1.037 339 N CA 1.682 54.762 53.050 0.050 0.000 0.848 339 N CB -0.343 38.179 38.487 0.058 0.000 1.021 339 N HN 0.275 nan 8.380 nan 0.000 0.422 340 V N 1.487 121.436 119.914 0.058 0.000 2.358 340 V HA -0.192 3.928 4.120 0.000 0.000 0.246 340 V C 2.536 178.659 176.094 0.048 0.000 1.047 340 V CA 0.954 63.294 62.300 0.066 0.000 1.035 340 V CB -0.485 31.385 31.823 0.078 0.000 0.658 340 V HN 0.205 nan 8.190 nan 0.000 0.452 341 L N -0.313 120.925 121.223 0.026 0.000 2.042 341 L HA -0.198 4.142 4.340 0.000 0.000 0.210 341 L C 2.582 179.465 176.870 0.022 0.000 1.076 341 L CA 1.792 56.638 54.840 0.010 0.000 0.749 341 L CB -1.013 41.041 42.059 -0.008 0.000 0.893 341 L HN 0.295 nan 8.230 nan 0.000 0.432 342 Q N -0.616 119.202 119.800 0.030 0.000 2.152 342 Q HA -0.189 4.151 4.340 0.000 0.000 0.206 342 Q C 2.385 178.413 176.000 0.047 0.000 0.985 342 Q CA 1.539 57.363 55.803 0.036 0.000 0.863 342 Q CB -0.420 28.340 28.738 0.037 0.000 0.904 342 Q HN 0.499 nan 8.270 nan 0.000 0.422 343 L N -0.073 121.182 121.223 0.053 0.000 2.012 343 L HA -0.214 4.126 4.340 0.000 0.000 0.210 343 L C 2.267 179.175 176.870 0.064 0.000 1.073 343 L CA 0.778 55.654 54.840 0.060 0.000 0.748 343 L CB -0.518 41.582 42.059 0.069 0.000 0.891 343 L HN 0.211 nan 8.230 nan 0.000 0.431 344 I N -0.809 119.798 120.570 0.061 0.000 2.202 344 I HA -0.198 3.972 4.170 0.000 0.000 0.242 344 I C 2.622 178.795 176.117 0.093 0.000 1.091 344 I CA 1.198 62.541 61.300 0.071 0.000 1.368 344 I CB -1.048 36.981 38.000 0.047 0.000 1.058 344 I HN 0.051 nan 8.210 nan 0.000 0.410 345 V N 1.535 121.488 119.914 0.066 0.000 2.332 345 V HA -0.288 3.832 4.120 0.000 0.000 0.248 345 V C 2.261 178.432 176.094 0.129 0.000 1.055 345 V CA 2.018 64.367 62.300 0.082 0.000 1.038 345 V CB -0.716 31.129 31.823 0.035 0.000 0.651 345 V HN 0.340 nan 8.190 nan 0.000 0.450 346 D N 0.419 120.874 120.400 0.091 0.000 2.123 346 D HA -0.148 4.492 4.640 0.000 0.000 0.196 346 D C 2.234 178.583 176.300 0.082 0.000 0.992 346 D CA 1.705 55.753 54.000 0.079 0.000 0.833 346 D CB -0.447 40.387 40.800 0.057 0.000 0.954 346 D HN 0.455 nan 8.370 nan 0.000 0.455 347 A N 0.128 122.999 122.820 0.086 0.000 1.908 347 A HA -0.234 4.086 4.320 0.000 0.000 0.218 347 A C 2.216 179.850 177.584 0.084 0.000 1.181 347 A CA 1.342 53.419 52.037 0.068 0.000 0.627 347 A CB -1.137 17.904 19.000 0.068 0.000 0.818 347 A HN 0.340 nan 8.150 nan 0.000 0.445 348 Y N 0.780 121.095 120.300 0.026 0.000 2.224 348 Y HA -0.048 4.502 4.550 0.000 0.000 0.289 348 Y C 2.403 178.341 175.900 0.064 0.000 1.146 348 Y CA 1.283 59.412 58.100 0.049 0.000 1.182 348 Y CB -0.531 37.962 38.460 0.055 0.000 0.983 348 Y HN 0.261 nan 8.280 nan 0.000 0.524 349 G N -0.261 108.640 108.800 0.169 0.000 2.470 349 G HA2 -0.222 3.738 3.960 0.000 0.000 0.220 349 G HA3 -0.222 3.738 3.960 0.000 0.000 0.220 349 G C 1.541 176.445 174.900 0.008 0.000 1.121 349 G CA 0.657 45.815 45.100 0.096 0.000 0.766 349 G HN 0.376 nan 8.290 nan 0.000 0.553 350 K N -0.331 120.053 120.400 -0.026 0.000 2.426 350 K HA 0.240 4.560 4.320 0.000 0.000 0.193 350 K C 0.369 176.894 176.600 -0.124 0.000 1.028 350 K CA -0.287 55.967 56.287 -0.055 0.000 1.047 350 K CB 0.358 32.834 32.500 -0.041 0.000 0.821 350 K HN 0.298 nan 8.250 nan 0.000 0.513 351 I N 2.845 123.290 120.570 -0.209 0.000 2.598 351 I HA -0.015 4.155 4.170 0.000 0.000 0.284 351 I C 0.386 176.285 176.117 -0.364 0.000 1.140 351 I CA 0.137 61.213 61.300 -0.374 0.000 1.420 351 I CB 0.269 37.899 38.000 -0.616 0.000 1.387 351 I HN -0.032 nan 8.210 nan 0.000 0.553 352 R N 4.386 124.671 120.500 -0.359 0.000 2.803 352 R HA 0.678 5.018 4.340 0.000 0.000 0.276 352 R C -0.683 175.437 176.300 -0.301 0.000 0.978 352 R CA -0.758 55.199 56.100 -0.238 0.000 0.939 352 R CB 2.183 32.414 30.300 -0.115 0.000 1.179 352 R HN 0.770 nan 8.270 nan 0.000 0.472 353 S N -0.225 115.406 115.700 -0.114 0.000 2.661 353 S HA 0.698 5.168 4.470 0.000 0.000 0.285 353 S C -0.837 173.805 174.600 0.070 0.000 1.138 353 S CA -1.012 57.170 58.200 -0.030 0.000 0.855 353 S CB 2.580 65.861 63.200 0.135 0.000 1.136 353 S HN 0.554 nan 8.310 nan 0.000 0.484 354 K N -0.418 120.043 120.400 0.102 0.000 2.340 354 K HA 0.792 5.112 4.320 0.000 0.000 0.244 354 K C -1.665 175.045 176.600 0.183 0.000 0.973 354 K CA -1.084 55.272 56.287 0.114 0.000 0.828 354 K CB 1.989 34.526 32.500 0.063 0.000 1.226 354 K HN 0.384 nan 8.250 nan 0.000 0.437 355 V N 1.793 121.794 119.914 0.144 0.000 2.304 355 V HA 0.240 4.360 4.120 0.000 0.000 0.278 355 V C -0.891 175.231 176.094 0.046 0.000 1.018 355 V CA -0.496 61.857 62.300 0.088 0.000 0.814 355 V CB 0.789 32.673 31.823 0.102 0.000 1.021 355 V HN 0.909 nan 8.190 nan 0.000 0.440 356 E N 5.337 125.516 120.200 -0.035 0.000 2.141 356 E HA 0.465 4.815 4.350 0.000 0.000 0.259 356 E C -0.897 175.571 176.600 -0.220 0.000 0.883 356 E CA -0.630 55.705 56.400 -0.108 0.000 0.744 356 E CB 1.085 30.753 29.700 -0.052 0.000 1.150 356 E HN 0.628 nan 8.360 nan 0.000 0.420 357 L N 4.887 125.863 121.223 -0.413 0.000 2.410 357 L HA 0.194 4.534 4.340 0.000 0.000 0.273 357 L C 0.354 177.022 176.870 -0.336 0.000 1.152 357 L CA 0.233 54.801 54.840 -0.453 0.000 0.855 357 L CB 0.365 41.983 42.059 -0.736 0.000 1.129 357 L HN 0.627 nan 8.230 nan 0.000 0.463 358 E N 2.584 122.671 120.200 -0.188 0.000 2.256 358 E HA 0.679 5.029 4.350 0.000 0.000 0.267 358 E C -1.425 175.166 176.600 -0.016 0.000 0.892 358 E CA -0.986 55.349 56.400 -0.109 0.000 0.775 358 E CB 2.258 31.923 29.700 -0.058 0.000 1.207 358 E HN 0.199 nan 8.360 nan 0.000 0.420 359 V N 1.921 121.859 119.914 0.040 0.000 2.547 359 V HA 0.531 4.651 4.120 0.000 0.000 0.299 359 V C -0.125 176.033 176.094 0.107 0.000 1.040 359 V CA -0.838 61.542 62.300 0.134 0.000 0.913 359 V CB 1.362 33.297 31.823 0.187 0.000 0.992 359 V HN 0.639 nan 8.190 nan 0.000 0.449 360 R N 2.250 122.838 120.500 0.147 0.000 2.561 360 R HA 0.461 4.801 4.340 0.000 0.000 0.297 360 R C -0.864 175.526 176.300 0.150 0.000 0.969 360 R CA -0.653 55.514 56.100 0.113 0.000 0.879 360 R CB 1.468 31.820 30.300 0.086 0.000 1.178 360 R HN 0.882 nan 8.270 nan 0.000 0.445 361 D N 1.323 121.787 120.400 0.107 0.000 2.907 361 D HA -0.180 4.460 4.640 0.000 0.000 0.226 361 D C -0.415 175.969 176.300 0.141 0.000 1.141 361 D CA 0.557 54.625 54.000 0.113 0.000 0.779 361 D CB -0.740 40.130 40.800 0.117 0.000 1.095 361 D HN 0.204 nan 8.370 nan 0.000 0.430 362 L N 1.406 122.672 121.223 0.072 0.000 2.433 362 L HA 0.264 4.604 4.340 0.000 0.000 0.275 362 L C -1.814 175.043 176.870 -0.023 0.000 1.128 362 L CA -0.622 54.182 54.840 -0.061 0.000 0.875 362 L CB 0.241 42.193 42.059 -0.178 0.000 1.171 362 L HN -0.235 nan 8.230 nan 0.000 0.463 363 P HA 0.005 nan 4.420 nan 0.000 0.268 363 P C 0.395 177.690 177.300 -0.008 0.000 1.208 363 P CA -0.105 63.014 63.100 0.033 0.000 0.777 363 P CB 0.609 32.367 31.700 0.097 0.000 0.875 364 E N 2.301 122.496 120.200 -0.008 0.000 2.108 364 E HA -0.305 4.045 4.350 0.000 0.000 0.203 364 E C 1.196 177.775 176.600 -0.036 0.000 1.022 364 E CA 2.215 58.602 56.400 -0.023 0.000 0.823 364 E CB -0.509 29.176 29.700 -0.024 0.000 0.744 364 E HN 0.487 nan 8.360 nan 0.000 0.456 365 E N -0.085 120.089 120.200 -0.042 0.000 2.106 365 E HA 0.041 4.391 4.350 0.000 0.000 0.192 365 E C 0.317 176.896 176.600 -0.035 0.000 0.984 365 E CA 0.612 56.971 56.400 -0.067 0.000 0.806 365 E CB -0.100 29.510 29.700 -0.151 0.000 0.750 365 E HN 0.291 nan 8.360 nan 0.000 0.458 366 L N 0.840 122.058 121.223 -0.010 0.000 2.399 366 L HA 0.320 4.660 4.340 0.000 0.000 0.266 366 L C 0.031 176.850 176.870 -0.085 0.000 1.114 366 L CA -0.652 54.173 54.840 -0.025 0.000 0.804 366 L CB 1.158 43.189 42.059 -0.048 0.000 1.146 366 L HN 0.020 nan 8.230 nan 0.000 0.451 367 S N 2.227 117.871 115.700 -0.093 0.000 2.540 367 S HA 0.722 5.192 4.470 0.000 0.000 0.275 367 S C -1.015 173.496 174.600 -0.149 0.000 1.123 367 S CA -0.956 57.180 58.200 -0.108 0.000 0.907 367 S CB 1.562 64.723 63.200 -0.066 0.000 1.081 367 S HN 0.427 nan 8.310 nan 0.000 0.476 368 L N 2.300 123.408 121.223 -0.191 0.000 2.330 368 L HA 0.850 5.190 4.340 0.000 0.000 0.271 368 L C 0.002 176.643 176.870 -0.382 0.000 1.013 368 L CA -0.701 53.931 54.840 -0.346 0.000 0.816 368 L CB 2.240 44.008 42.059 -0.485 0.000 1.287 368 L HN 1.006 nan 8.230 nan 0.000 0.435 369 S N 0.258 115.629 115.700 -0.547 0.000 2.549 369 S HA 0.790 5.260 4.470 0.000 0.000 0.280 369 S C -1.124 173.114 174.600 -0.604 0.000 1.109 369 S CA -0.728 57.227 58.200 -0.410 0.000 0.905 369 S CB 1.606 64.713 63.200 -0.155 0.000 1.081 369 S HN 0.282 nan 8.310 nan 0.000 0.477 370 F N 0.916 120.846 119.950 -0.033 0.000 2.546 370 F HA 0.628 5.155 4.527 0.000 0.000 0.320 370 F C 0.024 175.840 175.800 0.027 0.000 1.076 370 F CA -0.905 57.090 58.000 -0.007 0.000 0.928 370 F CB 1.783 40.791 39.000 0.012 0.000 1.189 370 F HN 0.485 nan 8.300 nan 0.000 0.465 371 N N 1.303 120.142 118.700 0.231 0.000 2.448 371 N HA 0.582 5.322 4.740 0.000 0.000 0.279 371 N C -1.115 174.498 175.510 0.172 0.000 1.025 371 N CA -0.561 52.579 53.050 0.150 0.000 0.898 371 N CB 1.946 40.466 38.487 0.055 0.000 1.303 371 N HN 0.738 nan 8.380 nan 0.000 0.495 372 A N 1.496 124.399 122.820 0.137 0.000 2.301 372 A HA 0.592 4.912 4.320 0.000 0.000 0.298 372 A C -0.120 177.358 177.584 -0.177 0.000 1.185 372 A CA -0.196 51.809 52.037 -0.053 0.000 0.830 372 A CB 0.228 19.269 19.000 0.069 0.000 1.112 372 A HN 0.450 nan 8.150 nan 0.000 0.508 373 T N 3.010 117.360 114.554 -0.339 0.000 2.963 373 T HA 0.376 4.726 4.350 0.000 0.000 0.343 373 T C 0.044 174.583 174.700 -0.268 0.000 1.146 373 T CA -0.306 61.657 62.100 -0.229 0.000 1.016 373 T CB -0.170 68.597 68.868 -0.169 0.000 1.046 373 T HN 0.723 nan 8.240 nan 0.000 0.496 374 c N 1.846 120.334 118.600 -0.186 0.000 2.555 374 c HA 0.416 4.986 4.570 0.000 0.000 0.364 374 c C 2.447 176.483 174.090 -0.090 0.000 2.249 374 c CA -0.772 55.467 56.329 -0.149 0.000 1.843 374 c CB -0.296 42.156 42.510 -0.098 0.000 1.954 374 c HN 0.856 nan 8.230 nan 0.000 0.458 375 L N 2.020 123.210 121.223 -0.057 0.000 2.127 375 L HA -0.150 4.190 4.340 0.000 0.000 0.211 375 L C 2.148 179.000 176.870 -0.030 0.000 1.089 375 L CA 1.662 56.481 54.840 -0.034 0.000 0.757 375 L CB -0.769 41.280 42.059 -0.015 0.000 0.899 375 L HN 0.782 nan 8.230 nan 0.000 0.434 376 N N -0.696 117.985 118.700 -0.032 0.000 2.571 376 N HA -0.190 4.550 4.740 0.000 0.000 0.189 376 N C 0.229 175.721 175.510 -0.030 0.000 1.154 376 N CA 0.501 53.535 53.050 -0.026 0.000 0.907 376 N CB -0.721 37.753 38.487 -0.022 0.000 0.977 376 N HN 0.214 nan 8.380 nan 0.000 0.449 377 N N -0.142 118.533 118.700 -0.041 0.000 2.725 377 N HA -0.185 4.555 4.740 0.000 0.000 0.249 377 N C -1.304 174.183 175.510 -0.038 0.000 1.103 377 N CA 0.864 53.888 53.050 -0.042 0.000 0.707 377 N CB -1.688 36.781 38.487 -0.030 0.000 1.043 377 N HN 0.673 nan 8.380 nan 0.000 0.553 378 E N -0.312 119.863 120.200 -0.041 0.000 2.199 378 E HA 0.374 4.724 4.350 0.000 0.000 0.265 378 E C -0.345 176.232 176.600 -0.039 0.000 0.882 378 E CA -0.807 55.573 56.400 -0.033 0.000 0.759 378 E CB 2.085 31.771 29.700 -0.024 0.000 1.148 378 E HN -0.080 nan 8.360 nan 0.000 0.412 379 V N 5.390 125.284 119.914 -0.033 0.000 2.390 379 V HA 0.039 4.159 4.120 0.000 0.000 0.260 379 V C 0.204 176.289 176.094 -0.015 0.000 1.043 379 V CA 0.336 62.618 62.300 -0.030 0.000 1.047 379 V CB -0.667 31.143 31.823 -0.021 0.000 1.066 379 V HN 0.555 nan 8.190 nan 0.000 0.481 380 I N 9.344 129.906 120.570 -0.013 0.000 2.308 380 I HA 0.258 4.428 4.170 0.000 0.000 0.293 380 I C -1.799 174.336 176.117 0.029 0.000 1.078 380 I CA -1.613 59.690 61.300 0.006 0.000 1.292 380 I CB 0.958 38.962 38.000 0.007 0.000 1.423 380 I HN 0.414 nan 8.210 nan 0.000 0.493 381 P HA 0.149 nan 4.420 nan 0.000 0.277 381 P C 0.742 178.078 177.300 0.061 0.000 1.240 381 P CA 0.074 63.200 63.100 0.043 0.000 0.798 381 P CB 1.209 32.924 31.700 0.025 0.000 0.979 382 G N -0.010 108.844 108.800 0.089 0.000 2.166 382 G HA2 -0.246 3.714 3.960 0.000 0.000 0.260 382 G HA3 -0.246 3.714 3.960 0.000 0.000 0.260 382 G C -0.325 174.646 174.900 0.119 0.000 0.986 382 G CA 0.271 45.435 45.100 0.108 0.000 0.683 382 G HN 0.596 nan 8.290 nan 0.000 0.527 383 L N -0.052 121.249 121.223 0.129 0.000 2.334 383 L HA 0.815 5.155 4.340 0.000 0.000 0.276 383 L C 0.751 177.708 176.870 0.145 0.000 1.014 383 L CA -0.402 54.499 54.840 0.102 0.000 0.815 383 L CB 1.435 43.546 42.059 0.086 0.000 1.268 383 L HN 0.235 nan 8.230 nan 0.000 0.428 384 K N 1.053 121.455 120.400 0.003 0.000 2.706 384 K HA 0.412 4.732 4.320 0.000 0.000 0.203 384 K C -0.962 175.561 176.600 -0.128 0.000 1.102 384 K CA -0.249 55.922 56.287 -0.192 0.000 1.058 384 K CB 0.397 32.394 32.500 -0.840 0.000 0.779 384 K HN 0.454 nan 8.250 nan 0.000 0.483 385 S N -0.236 115.550 115.700 0.145 0.000 2.546 385 S HA 0.568 5.038 4.470 0.000 0.000 0.272 385 S C -0.573 174.139 174.600 0.187 0.000 1.140 385 S CA -0.783 57.504 58.200 0.145 0.000 0.920 385 S CB 1.166 64.375 63.200 0.014 0.000 1.083 385 S HN 0.252 nan 8.310 nan 0.000 0.476 386 c N 3.770 122.488 118.600 0.195 0.000 2.493 386 c HA 0.794 5.364 4.570 0.000 0.000 0.326 386 c C 0.151 174.283 174.090 0.070 0.000 1.200 386 c CA -0.689 55.692 56.329 0.087 0.000 1.739 386 c CB 0.856 43.386 42.510 0.033 0.000 2.300 386 c HN 0.920 nan 8.230 nan 0.000 0.500 387 M N 1.057 120.680 119.600 0.038 0.000 2.727 387 M HA 0.561 5.041 4.480 0.000 0.000 0.300 387 M C 0.895 177.207 176.300 0.021 0.000 1.246 387 M CA -0.068 55.249 55.300 0.030 0.000 0.835 387 M CB 1.485 34.093 32.600 0.013 0.000 1.755 387 M HN 0.969 nan 8.290 nan 0.000 0.473 388 G N 1.087 109.895 108.800 0.013 0.000 2.147 388 G HA2 -0.183 3.777 3.960 0.000 0.000 0.244 388 G HA3 -0.183 3.777 3.960 0.000 0.000 0.244 388 G C -0.687 174.230 174.900 0.029 0.000 1.005 388 G CA -0.295 44.809 45.100 0.007 0.000 0.713 388 G HN 0.413 nan 8.290 nan 0.000 0.515 389 L N -0.136 121.123 121.223 0.060 0.000 2.436 389 L HA 0.638 4.978 4.340 0.000 0.000 0.265 389 L C 0.825 177.781 176.870 0.144 0.000 1.168 389 L CA 0.262 55.161 54.840 0.099 0.000 0.815 389 L CB 0.853 42.997 42.059 0.141 0.000 1.109 389 L HN 0.259 nan 8.230 nan 0.000 0.462 390 K N 1.651 122.137 120.400 0.143 0.000 2.306 390 K HA 0.554 4.874 4.320 0.000 0.000 0.236 390 K C -0.902 175.761 176.600 0.105 0.000 1.013 390 K CA -1.075 55.323 56.287 0.184 0.000 0.857 390 K CB 1.263 33.828 32.500 0.108 0.000 1.214 390 K HN 0.200 nan 8.250 nan 0.000 0.449 391 I N 2.333 122.887 120.570 -0.027 0.000 2.845 391 I HA -0.083 4.087 4.170 0.000 0.000 0.290 391 I C 1.342 177.444 176.117 -0.026 0.000 1.202 391 I CA 1.470 62.686 61.300 -0.140 0.000 1.406 391 I CB -0.871 37.011 38.000 -0.196 0.000 1.383 391 I HN 1.086 nan 8.210 nan 0.000 0.549 392 G N 5.393 114.189 108.800 -0.007 0.000 2.307 392 G HA2 -0.186 3.774 3.960 0.000 0.000 0.210 392 G HA3 -0.186 3.774 3.960 0.000 0.000 0.210 392 G C 0.116 175.034 174.900 0.030 0.000 1.005 392 G CA -0.411 44.697 45.100 0.014 0.000 0.634 392 G HN 0.499 nan 8.290 nan 0.000 0.496 393 D N 1.710 122.135 120.400 0.042 0.000 2.399 393 D HA 0.536 5.176 4.640 0.000 0.000 0.241 393 D C 0.457 176.787 176.300 0.050 0.000 1.133 393 D CA 1.020 55.046 54.000 0.044 0.000 0.890 393 D CB 1.044 41.876 40.800 0.053 0.000 1.201 393 D HN 0.205 nan 8.370 nan 0.000 0.432 394 T N 0.285 114.856 114.554 0.029 0.000 2.876 394 T HA 0.605 4.955 4.350 0.000 0.000 0.289 394 T C -0.188 174.503 174.700 -0.016 0.000 1.014 394 T CA -0.821 61.292 62.100 0.022 0.000 0.986 394 T CB 1.506 70.384 68.868 0.017 0.000 1.021 394 T HN 0.224 nan 8.240 nan 0.000 0.458 395 V N -0.795 119.097 119.914 -0.037 0.000 3.126 395 V HA 0.995 5.115 4.120 0.000 0.000 0.314 395 V C -0.456 175.524 176.094 -0.191 0.000 1.138 395 V CA -0.881 61.328 62.300 -0.150 0.000 1.034 395 V CB 2.029 33.725 31.823 -0.211 0.000 1.075 395 V HN 0.836 nan 8.190 nan 0.000 0.442 396 S N 0.436 115.906 115.700 -0.383 0.000 2.547 396 S HA 0.873 5.343 4.470 0.000 0.000 0.281 396 S C -1.544 172.750 174.600 -0.509 0.000 1.118 396 S CA -0.389 57.652 58.200 -0.264 0.000 0.947 396 S CB 1.099 64.225 63.200 -0.122 0.000 1.053 396 S HN 0.617 nan 8.310 nan 0.000 0.482 397 F N 1.545 121.506 119.950 0.019 0.000 2.563 397 F HA 0.621 5.148 4.527 0.000 0.000 0.316 397 F C 0.479 176.285 175.800 0.010 0.000 1.076 397 F CA -0.780 57.241 58.000 0.035 0.000 0.921 397 F CB 2.211 41.257 39.000 0.077 0.000 1.209 397 F HN 0.453 nan 8.300 nan 0.000 0.462 398 S N 2.585 118.377 115.700 0.153 0.000 2.530 398 S HA 0.757 5.227 4.470 0.000 0.000 0.322 398 S C -0.996 173.529 174.600 -0.125 0.000 1.085 398 S CA -0.396 57.796 58.200 -0.012 0.000 1.096 398 S CB 0.095 63.276 63.200 -0.032 0.000 0.988 398 S HN 0.411 nan 8.310 nan 0.000 0.466 399 I N 3.827 124.135 120.570 -0.436 0.000 2.441 399 I HA 0.491 4.661 4.170 0.000 0.000 0.295 399 I C 0.140 175.745 176.117 -0.853 0.000 0.994 399 I CA -0.288 60.583 61.300 -0.715 0.000 1.144 399 I CB 1.814 39.302 38.000 -0.854 0.000 1.314 399 I HN 0.597 nan 8.210 nan 0.000 0.445 400 E N 4.585 124.451 120.200 -0.556 0.000 2.165 400 E HA 0.763 5.113 4.350 0.000 0.000 0.266 400 E C -1.342 175.126 176.600 -0.220 0.000 0.889 400 E CA -0.874 55.331 56.400 -0.325 0.000 0.756 400 E CB 1.427 31.004 29.700 -0.205 0.000 1.131 400 E HN 0.753 nan 8.360 nan 0.000 0.411 401 A N 4.950 127.751 122.820 -0.031 0.000 2.292 401 A HA 0.457 4.777 4.320 0.000 0.000 0.319 401 A C -0.671 176.931 177.584 0.030 0.000 1.206 401 A CA -0.614 51.443 52.037 0.033 0.000 0.835 401 A CB 0.858 19.996 19.000 0.230 0.000 1.164 401 A HN 0.568 nan 8.150 nan 0.000 0.505 402 K N 2.573 122.971 120.400 -0.003 0.000 2.376 402 K HA 0.538 4.858 4.320 0.000 0.000 0.257 402 K C -1.346 175.276 176.600 0.037 0.000 0.939 402 K CA -0.477 55.820 56.287 0.017 0.000 0.809 402 K CB 1.923 34.416 32.500 -0.011 0.000 1.121 402 K HN 0.543 nan 8.250 nan 0.000 0.425 403 V N 4.634 124.597 119.914 0.081 0.000 2.567 403 V HA 0.352 4.472 4.120 0.000 0.000 0.289 403 V C -0.346 175.753 176.094 0.009 0.000 1.049 403 V CA -0.573 61.781 62.300 0.090 0.000 0.969 403 V CB 1.239 33.198 31.823 0.227 0.000 0.995 403 V HN 0.808 nan 8.190 nan 0.000 0.471 404 R N 5.139 125.616 120.500 -0.038 0.000 2.216 404 R HA 0.529 4.869 4.340 0.000 0.000 0.332 404 R C 0.813 177.062 176.300 -0.086 0.000 1.056 404 R CA 0.805 56.873 56.100 -0.053 0.000 0.901 404 R CB 0.255 30.521 30.300 -0.056 0.000 1.039 404 R HN 1.287 nan 8.270 nan 0.000 0.456 405 G N 2.923 111.685 108.800 -0.062 0.000 2.596 405 G HA2 -0.367 3.593 3.960 0.000 0.000 0.295 405 G HA3 -0.367 3.593 3.960 0.000 0.000 0.295 405 G C -0.702 174.133 174.900 -0.107 0.000 1.240 405 G CA 0.207 45.264 45.100 -0.072 0.000 0.985 405 G HN 0.824 nan 8.290 nan 0.000 0.555 406 c N 2.918 121.436 118.600 -0.136 0.000 2.383 406 c HA 0.761 5.331 4.570 0.000 0.000 0.330 406 c C -2.172 171.768 174.090 -0.250 0.000 1.168 406 c CA -0.962 55.257 56.329 -0.183 0.000 1.374 406 c CB 0.579 43.034 42.510 -0.091 0.000 2.014 406 c HN 0.784 nan 8.230 nan 0.000 0.439 407 P HA 0.339 nan 4.420 nan 0.000 0.281 407 P C 0.367 177.540 177.300 -0.211 0.000 1.249 407 P CA -0.145 62.732 63.100 -0.371 0.000 0.810 407 P CB 0.731 32.074 31.700 -0.596 0.000 1.008 408 Q N 0.432 120.160 119.800 -0.120 0.000 2.224 408 Q HA -0.138 4.202 4.340 0.000 0.000 0.203 408 Q C 1.514 177.505 176.000 -0.016 0.000 0.970 408 Q CA 1.012 56.782 55.803 -0.055 0.000 0.865 408 Q CB 0.055 28.768 28.738 -0.042 0.000 0.922 408 Q HN 0.546 nan 8.270 nan 0.000 0.445 409 E N 0.694 120.886 120.200 -0.015 0.000 2.085 409 E HA -0.211 4.139 4.350 0.000 0.000 0.194 409 E C 0.855 177.534 176.600 0.131 0.000 0.994 409 E CA 0.826 57.258 56.400 0.053 0.000 0.801 409 E CB 0.113 29.853 29.700 0.068 0.000 0.743 409 E HN 0.180 nan 8.360 nan 0.000 0.453 410 K N -0.839 119.704 120.400 0.238 0.000 3.495 410 K HA -0.196 4.124 4.320 0.000 0.000 0.288 410 K C -0.024 176.747 176.600 0.286 0.000 0.908 410 K CA 1.561 58.051 56.287 0.338 0.000 1.231 410 K CB -0.964 31.622 32.500 0.144 0.000 1.399 410 K HN 0.297 nan 8.250 nan 0.000 0.465 411 E N 0.633 120.946 120.200 0.189 0.000 2.343 411 E HA 0.318 4.668 4.350 0.000 0.000 0.260 411 E C -0.777 175.873 176.600 0.083 0.000 0.908 411 E CA -0.351 56.084 56.400 0.058 0.000 0.814 411 E CB 1.886 31.592 29.700 0.009 0.000 1.302 411 E HN 0.067 nan 8.360 nan 0.000 0.408 412 K N 0.733 121.175 120.400 0.070 0.000 2.349 412 K HA 0.687 5.007 4.320 0.000 0.000 0.243 412 K C -0.630 175.999 176.600 0.048 0.000 1.058 412 K CA -0.926 55.427 56.287 0.111 0.000 0.871 412 K CB 2.078 34.724 32.500 0.242 0.000 1.337 412 K HN 0.509 nan 8.250 nan 0.000 0.469 413 S N 0.085 115.838 115.700 0.089 0.000 2.537 413 S HA 0.713 5.183 4.470 0.000 0.000 0.271 413 S C -1.015 173.676 174.600 0.151 0.000 1.148 413 S CA -1.013 57.206 58.200 0.031 0.000 0.868 413 S CB 0.758 63.922 63.200 -0.061 0.000 1.115 413 S HN 0.603 nan 8.310 nan 0.000 0.461 414 F N -1.015 118.927 119.950 -0.013 0.000 2.706 414 F HA 0.953 5.480 4.527 0.000 0.000 0.328 414 F C -0.857 174.944 175.800 0.002 0.000 1.123 414 F CA -0.929 57.076 58.000 0.008 0.000 0.978 414 F CB 1.266 40.285 39.000 0.032 0.000 1.404 414 F HN 0.563 nan 8.300 nan 0.000 0.497 415 T N 1.748 116.411 114.554 0.181 0.000 2.916 415 T HA 0.602 4.952 4.350 0.000 0.000 0.298 415 T C -0.930 173.886 174.700 0.193 0.000 1.031 415 T CA -0.412 61.720 62.100 0.053 0.000 0.993 415 T CB 1.645 70.533 68.868 0.034 0.000 1.045 415 T HN 0.560 nan 8.240 nan 0.000 0.454 416 I N 2.917 123.566 120.570 0.131 0.000 2.362 416 I HA 0.509 4.679 4.170 0.000 0.000 0.289 416 I C -0.025 176.118 176.117 0.043 0.000 0.994 416 I CA -0.616 60.775 61.300 0.153 0.000 1.158 416 I CB 1.347 39.490 38.000 0.237 0.000 1.315 416 I HN 0.279 nan 8.210 nan 0.000 0.451 417 K N 8.385 128.789 120.400 0.006 0.000 2.507 417 K HA 0.543 4.863 4.320 0.000 0.000 0.251 417 K C -2.837 173.718 176.600 -0.075 0.000 0.943 417 K CA -1.751 54.526 56.287 -0.017 0.000 0.794 417 K CB 2.523 35.038 32.500 0.025 0.000 1.188 417 K HN 0.115 nan 8.250 nan 0.000 0.428 418 P HA 0.037 nan 4.420 nan 0.000 0.275 418 P C -0.585 176.741 177.300 0.043 0.000 1.227 418 P CA -0.546 62.438 63.100 -0.194 0.000 0.781 418 P CB 0.797 32.118 31.700 -0.631 0.000 0.906 419 V N 3.284 123.231 119.914 0.055 0.000 2.540 419 V HA 0.221 4.341 4.120 0.000 0.000 0.297 419 V C 1.717 177.958 176.094 0.245 0.000 1.024 419 V CA 1.781 64.149 62.300 0.112 0.000 1.105 419 V CB -0.676 31.180 31.823 0.056 0.000 0.938 419 V HN 1.043 nan 8.190 nan 0.000 0.482 420 G N 4.274 113.186 108.800 0.187 0.000 2.159 420 G HA2 -0.261 3.699 3.960 0.000 0.000 0.256 420 G HA3 -0.261 3.699 3.960 0.000 0.000 0.256 420 G C -0.245 174.720 174.900 0.108 0.000 0.977 420 G CA -0.151 45.029 45.100 0.133 0.000 0.652 420 G HN 0.502 nan 8.290 nan 0.000 0.531 421 F N 0.396 120.360 119.950 0.023 0.000 2.443 421 F HA 0.558 5.085 4.527 0.000 0.000 0.335 421 F C 1.545 177.357 175.800 0.019 0.000 1.104 421 F CA -0.933 57.082 58.000 0.025 0.000 1.013 421 F CB 1.520 40.536 39.000 0.027 0.000 1.136 421 F HN -0.120 nan 8.300 nan 0.000 0.470 422 K N 0.521 121.008 120.400 0.146 0.000 2.097 422 K HA -0.095 4.225 4.320 0.000 0.000 0.205 422 K C -0.196 176.477 176.600 0.122 0.000 1.050 422 K CA 1.091 57.439 56.287 0.102 0.000 0.938 422 K CB -0.214 32.319 32.500 0.056 0.000 0.718 422 K HN 0.648 nan 8.250 nan 0.000 0.442 423 D N 0.775 121.280 120.400 0.175 0.000 2.378 423 D HA 0.069 4.709 4.640 0.000 0.000 0.238 423 D C 0.095 176.448 176.300 0.089 0.000 1.180 423 D CA 0.367 54.445 54.000 0.130 0.000 0.895 423 D CB 0.833 41.732 40.800 0.164 0.000 1.192 423 D HN 0.132 nan 8.370 nan 0.000 0.438 424 S N 0.264 115.990 115.700 0.043 0.000 2.615 424 S HA 0.555 5.025 4.470 0.000 0.000 0.269 424 S C -1.839 172.758 174.600 -0.006 0.000 1.161 424 S CA -1.142 57.067 58.200 0.016 0.000 0.817 424 S CB 0.934 64.144 63.200 0.016 0.000 1.131 424 S HN 0.356 nan 8.310 nan 0.000 0.467 425 L N 1.651 122.863 121.223 -0.019 0.000 2.319 425 L HA 0.663 5.003 4.340 0.000 0.000 0.281 425 L C -1.212 175.580 176.870 -0.130 0.000 1.005 425 L CA -0.754 54.052 54.840 -0.057 0.000 0.828 425 L CB 0.713 42.761 42.059 -0.018 0.000 1.227 425 L HN 0.778 nan 8.230 nan 0.000 0.415 426 I N 5.909 126.379 120.570 -0.166 0.000 2.352 426 I HA 0.284 4.454 4.170 0.000 0.000 0.290 426 I C -0.497 175.388 176.117 -0.387 0.000 1.036 426 I CA -0.660 60.491 61.300 -0.248 0.000 1.336 426 I CB 1.359 39.258 38.000 -0.170 0.000 1.407 426 I HN 0.280 nan 8.210 nan 0.000 0.497 427 V N 6.897 126.414 119.914 -0.663 0.000 2.347 427 V HA 0.217 4.337 4.120 0.000 0.000 0.280 427 V C -0.044 175.691 176.094 -0.599 0.000 1.021 427 V CA -0.646 61.180 62.300 -0.789 0.000 0.847 427 V CB 1.190 32.233 31.823 -1.300 0.000 0.990 427 V HN 0.691 nan 8.190 nan 0.000 0.444 428 Q N 3.712 123.288 119.800 -0.373 0.000 2.349 428 Q HA 0.470 4.810 4.340 0.000 0.000 0.254 428 Q C -0.807 175.051 176.000 -0.237 0.000 0.980 428 Q CA -0.374 55.280 55.803 -0.248 0.000 0.924 428 Q CB 2.010 30.635 28.738 -0.188 0.000 1.209 428 Q HN 0.586 nan 8.270 nan 0.000 0.445 429 V N 3.160 122.947 119.914 -0.213 0.000 2.383 429 V HA 0.289 4.409 4.120 0.000 0.000 0.275 429 V C 0.105 175.901 176.094 -0.496 0.000 1.036 429 V CA -0.316 61.785 62.300 -0.331 0.000 0.889 429 V CB 1.633 33.278 31.823 -0.296 0.000 0.985 429 V HN 0.723 nan 8.190 nan 0.000 0.459 430 T N 5.810 120.068 114.554 -0.493 0.000 2.823 430 T HA 0.630 4.980 4.350 0.000 0.000 0.279 430 T C -0.621 173.747 174.700 -0.553 0.000 0.998 430 T CA -0.091 61.755 62.100 -0.424 0.000 0.994 430 T CB 0.757 69.507 68.868 -0.197 0.000 0.960 430 T HN 0.304 nan 8.240 nan 0.000 0.448 431 F N 1.875 121.818 119.950 -0.011 0.000 2.404 431 F HA 0.371 4.898 4.527 0.000 0.000 0.354 431 F C 0.593 176.378 175.800 -0.026 0.000 1.122 431 F CA -1.042 56.948 58.000 -0.016 0.000 1.080 431 F CB 1.029 40.022 39.000 -0.013 0.000 1.131 431 F HN 0.441 nan 8.300 nan 0.000 0.471 432 D N 2.824 123.292 120.400 0.113 0.000 2.485 432 D HA 0.312 4.952 4.640 0.000 0.000 0.229 432 D C -0.141 176.178 176.300 0.032 0.000 1.101 432 D CA -0.205 53.819 54.000 0.041 0.000 0.906 432 D CB 0.427 41.224 40.800 -0.005 0.000 1.019 432 D HN 0.579 nan 8.370 nan 0.000 0.516 433 c N 2.310 120.927 118.600 0.028 0.000 3.065 433 c HA 0.280 4.850 4.570 0.000 0.000 0.285 433 c C 0.307 174.377 174.090 -0.033 0.000 1.257 433 c CA -0.395 55.934 56.329 -0.001 0.000 1.691 433 c CB -0.699 41.810 42.510 -0.001 0.000 2.089 433 c HN 0.522 nan 8.230 nan 0.000 0.630 434 D N -0.131 120.249 120.400 -0.033 0.000 2.332 434 D HA 0.397 5.037 4.640 0.000 0.000 0.252 434 D C -0.239 176.024 176.300 -0.061 0.000 1.050 434 D CA -0.154 53.812 54.000 -0.057 0.000 0.970 434 D CB 0.725 41.498 40.800 -0.047 0.000 1.141 434 D HN 0.198 nan 8.370 nan 0.000 0.485 435 c N 0.356 118.904 118.600 -0.086 0.000 2.351 435 c HA 0.606 5.176 4.570 0.000 0.000 0.359 435 c C 1.931 175.991 174.090 -0.050 0.000 1.193 435 c CA -0.507 55.779 56.329 -0.071 0.000 2.270 435 c CB 0.932 43.370 42.510 -0.121 0.000 2.369 435 c HN 0.773 nan 8.230 nan 0.000 0.553 436 A N 0.597 123.405 122.820 -0.021 0.000 1.972 436 A HA -0.156 4.164 4.320 0.000 0.000 0.219 436 A C 1.978 179.551 177.584 -0.018 0.000 1.169 436 A CA 2.184 54.214 52.037 -0.012 0.000 0.635 436 A CB -0.947 18.057 19.000 0.007 0.000 0.810 436 A HN 1.128 nan 8.150 nan 0.000 0.446 437 c N -1.303 117.284 118.600 -0.022 0.000 2.437 437 c HA 0.009 4.579 4.570 0.000 0.000 0.283 437 c C 2.358 176.411 174.090 -0.062 0.000 1.424 437 c CA 0.627 56.938 56.329 -0.030 0.000 1.782 437 c CB -1.749 40.751 42.510 -0.017 0.000 1.833 437 c HN 0.636 nan 8.230 nan 0.000 0.532 438 Q N 1.729 121.483 119.800 -0.077 0.000 2.084 438 Q HA -0.068 4.272 4.340 0.000 0.000 0.202 438 Q C 2.720 178.690 176.000 -0.049 0.000 0.978 438 Q CA 1.769 57.524 55.803 -0.080 0.000 0.844 438 Q CB -0.364 28.321 28.738 -0.089 0.000 0.898 438 Q HN 0.816 nan 8.270 nan 0.000 0.426 439 A N 0.916 123.715 122.820 -0.035 0.000 1.927 439 A HA -0.225 4.095 4.320 0.000 0.000 0.220 439 A C 1.035 178.612 177.584 -0.012 0.000 1.185 439 A CA 1.375 53.401 52.037 -0.020 0.000 0.639 439 A CB -0.329 18.663 19.000 -0.014 0.000 0.820 439 A HN 0.267 nan 8.150 nan 0.000 0.451 440 Q N -0.662 119.130 119.800 -0.013 0.000 2.681 440 Q HA 0.624 4.964 4.340 0.000 0.000 0.222 440 Q C 0.782 176.779 176.000 -0.006 0.000 1.258 440 Q CA 0.464 56.266 55.803 -0.001 0.000 1.014 440 Q CB 0.762 29.504 28.738 0.007 0.000 1.384 440 Q HN 0.465 nan 8.270 nan 0.000 0.570 441 A N 2.202 125.023 122.820 0.002 0.000 1.984 441 A HA -0.011 4.309 4.320 0.000 0.000 0.214 441 A C 0.197 177.812 177.584 0.051 0.000 1.173 441 A CA 0.127 52.166 52.037 0.003 0.000 0.673 441 A CB 0.053 19.054 19.000 0.001 0.000 0.830 441 A HN 0.741 nan 8.150 nan 0.000 0.453 442 E N -1.232 119.008 120.200 0.067 0.000 2.291 442 E HA -0.173 4.177 4.350 0.000 0.000 0.181 442 E C -1.871 174.789 176.600 0.101 0.000 1.480 442 E CA 0.159 56.619 56.400 0.099 0.000 0.674 442 E CB -1.323 28.479 29.700 0.169 0.000 1.108 442 E HN 0.392 nan 8.360 nan 0.000 0.357 443 P HA -0.221 nan 4.420 nan 0.000 0.219 443 P C 0.286 177.630 177.300 0.073 0.000 1.158 443 P CA 1.351 64.487 63.100 0.060 0.000 0.895 443 P CB 0.138 31.863 31.700 0.042 0.000 0.792 444 N N -0.530 118.217 118.700 0.078 0.000 2.438 444 N HA -0.008 4.732 4.740 0.000 0.000 0.267 444 N C 1.412 176.993 175.510 0.118 0.000 1.222 444 N CA 0.407 53.508 53.050 0.085 0.000 0.930 444 N CB 0.421 38.959 38.487 0.084 0.000 1.083 444 N HN 0.173 nan 8.380 nan 0.000 0.476 445 S N 2.843 118.605 115.700 0.103 0.000 2.369 445 S HA -0.332 4.138 4.470 0.000 0.000 0.225 445 S C 1.124 175.808 174.600 0.141 0.000 1.043 445 S CA 1.988 60.260 58.200 0.120 0.000 1.074 445 S CB -0.474 62.772 63.200 0.077 0.000 0.962 445 S HN 0.889 nan 8.310 nan 0.000 0.433 446 H N 0.535 119.589 119.070 -0.027 0.000 4.884 446 H HA -0.252 4.304 4.556 0.000 0.000 0.061 446 H C 1.692 176.958 175.328 -0.105 0.000 0.590 446 H CA 2.216 58.217 56.048 -0.077 0.000 0.961 446 H CB -1.285 28.403 29.762 -0.122 0.000 0.443 446 H HN 0.445 nan 8.280 nan 0.000 0.794 447 R N -0.609 119.898 120.500 0.010 0.000 2.223 447 R HA 0.215 4.555 4.340 0.000 0.000 0.198 447 R C 2.091 178.392 176.300 0.001 0.000 0.984 447 R CA 0.829 56.902 56.100 -0.046 0.000 1.018 447 R CB 0.263 30.451 30.300 -0.187 0.000 0.945 447 R HN 0.386 nan 8.270 nan 0.000 0.479 448 c N 0.458 119.080 118.600 0.038 0.000 2.739 448 c HA 0.108 4.678 4.570 0.000 0.000 0.285 448 c C 0.648 174.748 174.090 0.017 0.000 1.301 448 c CA -0.082 56.275 56.329 0.047 0.000 1.700 448 c CB -0.542 42.012 42.510 0.073 0.000 2.147 448 c HN 0.556 nan 8.230 nan 0.000 0.510 449 N N 1.286 119.991 118.700 0.008 0.000 2.714 449 N HA -0.166 4.574 4.740 0.000 0.000 0.250 449 N C -0.640 174.869 175.510 -0.001 0.000 1.117 449 N CA 1.070 54.115 53.050 -0.009 0.000 0.719 449 N CB -1.882 36.583 38.487 -0.036 0.000 1.081 449 N HN 0.662 nan 8.380 nan 0.000 0.557 450 N N -0.368 118.338 118.700 0.011 0.000 2.451 450 N HA 0.391 5.131 4.740 0.000 0.000 0.271 450 N C 0.618 176.137 175.510 0.015 0.000 1.410 450 N CA 0.512 53.569 53.050 0.011 0.000 0.884 450 N CB 0.805 39.300 38.487 0.014 0.000 1.332 450 N HN 0.375 nan 8.380 nan 0.000 0.498 451 G N 0.473 109.282 108.800 0.015 0.000 2.225 451 G HA2 -0.312 3.648 3.960 0.000 0.000 0.264 451 G HA3 -0.312 3.648 3.960 0.000 0.000 0.264 451 G C 0.551 175.464 174.900 0.022 0.000 1.060 451 G CA 0.364 45.474 45.100 0.016 0.000 0.833 451 G HN 0.352 nan 8.290 nan 0.000 0.498 452 N N 0.389 119.107 118.700 0.031 0.000 2.511 452 N HA 0.437 5.177 4.740 0.000 0.000 0.190 452 N C 1.320 176.856 175.510 0.043 0.000 1.037 452 N CA 1.694 54.767 53.050 0.039 0.000 0.895 452 N CB -0.178 38.340 38.487 0.051 0.000 1.149 452 N HN 1.768 nan 8.380 nan 0.000 0.437 453 G N 1.206 110.038 108.800 0.053 0.000 3.019 453 G HA2 0.180 4.140 3.960 0.000 0.000 0.686 453 G HA3 0.180 4.140 3.960 0.000 0.000 0.686 453 G C -0.226 174.720 174.900 0.078 0.000 1.056 453 G CA 0.157 45.292 45.100 0.058 0.000 0.774 453 G HN 1.073 nan 8.290 nan 0.000 0.583 454 T N -1.715 112.899 114.554 0.099 0.000 0.541 454 T HA 0.220 4.570 4.350 0.000 0.000 0.774 454 T C -0.478 174.347 174.700 0.208 0.000 0.992 454 T CA 1.060 63.235 62.100 0.125 0.000 4.077 454 T CB -0.678 68.231 68.868 0.068 0.000 2.303 454 T HN 2.314 nan 8.240 nan 0.000 0.398 455 F N 2.574 122.544 119.950 0.032 0.000 2.831 455 F HA 0.562 5.089 4.527 0.000 0.000 0.346 455 F C -0.598 175.221 175.800 0.032 0.000 1.224 455 F CA -0.279 57.745 58.000 0.040 0.000 1.048 455 F CB 1.326 40.355 39.000 0.049 0.000 1.339 455 F HN 0.991 nan 8.300 nan 0.000 0.514 456 E N 3.591 123.512 120.200 -0.465 0.000 2.234 456 E HA 0.513 4.863 4.350 0.000 0.000 0.266 456 E C -0.133 176.210 176.600 -0.427 0.000 0.877 456 E CA -1.042 55.120 56.400 -0.396 0.000 0.758 456 E CB 1.367 30.950 29.700 -0.195 0.000 1.170 456 E HN 0.770 nan 8.360 nan 0.000 0.415 457 c N 2.724 121.134 118.600 -0.317 0.000 4.331 457 c HA -0.063 4.507 4.570 0.000 0.000 0.293 457 c C 1.261 175.345 174.090 -0.010 0.000 1.436 457 c CA 0.511 56.806 56.329 -0.057 0.000 1.993 457 c CB -2.466 40.093 42.510 0.082 0.000 1.266 457 c HN 1.579 nan 8.230 nan 0.000 0.795 458 G N -1.572 106.982 108.800 -0.410 0.000 2.341 458 G HA2 0.190 4.150 3.960 0.000 0.000 0.278 458 G HA3 0.190 4.150 3.960 0.000 0.000 0.278 458 G C -0.456 174.474 174.900 0.051 0.000 1.111 458 G CA 0.464 45.489 45.100 -0.125 0.000 0.982 458 G HN 2.133 nan 8.290 nan 0.000 0.502 459 V N -0.996 118.864 119.914 -0.090 0.000 3.225 459 V HA 0.635 4.755 4.120 0.000 0.000 0.293 459 V C 0.472 176.678 176.094 0.186 0.000 1.405 459 V CA -0.185 62.203 62.300 0.148 0.000 1.038 459 V CB 1.605 33.542 31.823 0.190 0.000 1.123 459 V HN 0.732 nan 8.190 nan 0.000 0.447 460 c N 3.153 121.876 118.600 0.204 0.000 2.638 460 c HA 0.636 5.206 4.570 0.000 0.000 0.348 460 c C 1.054 175.202 174.090 0.097 0.000 1.860 460 c CA -0.673 55.756 56.329 0.166 0.000 1.955 460 c CB 0.548 43.144 42.510 0.143 0.000 1.922 460 c HN 0.937 nan 8.230 nan 0.000 0.519 461 R N 0.000 120.545 120.500 0.075 0.000 2.786 461 R HA 0.000 4.340 4.340 0.000 0.000 0.208 461 R CA 0.000 56.127 56.100 0.045 0.000 0.921 461 R CB 0.000 30.323 30.300 0.038 0.000 0.687 461 R HN 0.000 nan 8.270 nan 0.000 0.535