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 2vdp_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 0.000 174.898 174.900 -0.003 0.000 0.946 1 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 2 P HA 0.478 nan 4.420 nan 0.000 0.276 2 P C -0.994 176.307 177.300 0.002 0.000 1.244 2 P CA -0.350 62.749 63.100 -0.001 0.000 0.801 2 P CB 1.045 32.745 31.700 0.000 0.000 1.006 3 N N -0.446 118.255 118.700 0.003 0.000 2.483 3 N HA 0.198 4.938 4.740 0.000 0.000 0.285 3 N C 0.783 176.302 175.510 0.016 0.000 1.210 3 N CA -0.900 52.155 53.050 0.009 0.000 0.931 3 N CB 0.788 39.280 38.487 0.008 0.000 1.220 3 N HN 0.395 nan 8.380 nan 0.000 0.542 4 I N -0.297 120.286 120.570 0.022 0.000 2.493 4 I HA -0.227 3.943 4.170 0.000 0.000 0.254 4 I C 0.942 177.081 176.117 0.037 0.000 1.160 4 I CA 0.882 62.198 61.300 0.027 0.000 1.445 4 I CB -0.066 37.951 38.000 0.029 0.000 1.086 4 I HN 0.675 nan 8.210 nan 0.000 0.433 5 c N 0.364 118.990 118.600 0.043 0.000 2.462 5 c HA -0.159 4.411 4.570 0.000 0.000 0.278 5 c C 2.972 177.095 174.090 0.054 0.000 1.253 5 c CA 1.565 57.930 56.329 0.060 0.000 1.713 5 c CB -1.555 40.993 42.510 0.063 0.000 2.049 5 c HN 0.640 nan 8.230 nan 0.000 0.477 6 T N -0.397 114.175 114.554 0.030 0.000 2.821 6 T HA -0.133 4.217 4.350 0.000 0.000 0.267 6 T C 1.209 175.924 174.700 0.024 0.000 1.046 6 T CA 1.962 64.073 62.100 0.019 0.000 1.139 6 T CB -0.909 67.958 68.868 -0.001 0.000 0.871 6 T HN 0.618 nan 8.240 nan 0.000 0.454 7 T N 0.046 114.614 114.554 0.023 0.000 3.268 7 T HA 0.444 4.794 4.350 0.000 0.000 0.244 7 T C 0.234 174.950 174.700 0.026 0.000 0.915 7 T CA -0.839 61.273 62.100 0.021 0.000 0.935 7 T CB -0.454 68.423 68.868 0.015 0.000 1.110 7 T HN 0.329 nan 8.240 nan 0.000 0.573 8 R N 0.439 120.960 120.500 0.036 0.000 2.754 8 R HA 0.409 4.749 4.340 0.000 0.000 0.255 8 R C 1.253 177.581 176.300 0.046 0.000 1.723 8 R CA -0.075 56.047 56.100 0.037 0.000 1.596 8 R CB 0.609 30.931 30.300 0.036 0.000 1.424 8 R HN 0.491 nan 8.270 nan 0.000 0.662 9 G N 1.473 110.299 108.800 0.043 0.000 5.218 9 G HA2 -0.487 3.474 3.960 0.000 0.000 0.342 9 G HA3 -0.487 3.474 3.960 0.000 0.000 0.342 9 G C 0.475 175.421 174.900 0.076 0.000 1.391 9 G CA 1.313 46.442 45.100 0.048 0.000 1.096 9 G HN 1.270 nan 8.290 nan 0.000 0.831 10 V N -2.738 117.232 119.914 0.094 0.000 5.825 10 V HA -0.186 3.934 4.120 0.000 0.000 0.234 10 V C 1.183 177.400 176.094 0.204 0.000 0.670 10 V CA 2.018 64.418 62.300 0.168 0.000 0.559 10 V CB -2.529 29.432 31.823 0.229 0.000 0.240 10 V HN 1.729 nan 8.190 nan 0.000 0.545 11 S N 0.174 115.943 115.700 0.116 0.000 2.461 11 S HA 0.228 4.698 4.470 0.000 0.000 0.228 11 S C 0.873 175.523 174.600 0.082 0.000 1.005 11 S CA 0.779 59.042 58.200 0.105 0.000 0.942 11 S CB 0.055 63.283 63.200 0.045 0.000 0.776 11 S HN 1.961 nan 8.310 nan 0.000 0.514 12 S N -1.168 114.491 115.700 -0.069 0.000 2.651 12 S HA 0.365 4.835 4.470 0.000 0.000 0.279 12 S C 0.556 174.585 174.600 -0.952 0.000 1.148 12 S CA -0.597 57.352 58.200 -0.418 0.000 0.837 12 S CB 0.935 63.968 63.200 -0.280 0.000 1.138 12 S HN 0.137 nan 8.310 nan 0.000 0.478 13 c N 0.490 118.192 118.600 -1.496 0.000 2.422 13 c HA -0.042 4.528 4.570 0.000 0.000 0.279 13 c C 2.608 176.364 174.090 -0.555 0.000 1.305 13 c CA 1.771 57.227 56.329 -1.455 0.000 1.757 13 c CB -1.579 40.146 42.510 -1.307 0.000 1.962 13 c HN 1.016 nan 8.230 nan 0.000 0.499 14 Q N -0.368 119.194 119.800 -0.397 0.000 2.123 14 Q HA -0.194 4.146 4.340 0.000 0.000 0.199 14 Q C 2.262 178.182 176.000 -0.133 0.000 0.966 14 Q CA 1.601 57.280 55.803 -0.207 0.000 0.845 14 Q CB -0.082 28.557 28.738 -0.165 0.000 0.907 14 Q HN 0.748 nan 8.270 nan 0.000 0.439 15 Q N -0.827 118.894 119.800 -0.132 0.000 2.230 15 Q HA -0.131 4.209 4.340 0.000 0.000 0.202 15 Q C 2.289 178.287 176.000 -0.003 0.000 0.963 15 Q CA 1.092 56.863 55.803 -0.053 0.000 0.866 15 Q CB -0.147 28.571 28.738 -0.032 0.000 0.931 15 Q HN 0.428 nan 8.270 nan 0.000 0.452 16 c N 0.495 119.098 118.600 0.005 0.000 2.432 16 c HA -0.101 4.469 4.570 0.000 0.000 0.277 16 c C 2.366 176.510 174.090 0.090 0.000 1.249 16 c CA 0.691 57.093 56.329 0.121 0.000 1.725 16 c CB -0.900 41.783 42.510 0.288 0.000 2.028 16 c HN 0.507 nan 8.230 nan 0.000 0.477 17 L N 0.998 122.244 121.223 0.037 0.000 2.093 17 L HA -0.073 4.267 4.340 0.000 0.000 0.208 17 L C 2.932 179.813 176.870 0.019 0.000 1.085 17 L CA 1.562 56.420 54.840 0.031 0.000 0.755 17 L CB -0.856 41.199 42.059 -0.006 0.000 0.904 17 L HN 0.420 nan 8.230 nan 0.000 0.435 18 A N -0.317 122.505 122.820 0.002 0.000 2.015 18 A HA -0.090 4.230 4.320 0.000 0.000 0.219 18 A C 2.334 179.925 177.584 0.011 0.000 1.163 18 A CA 1.220 53.256 52.037 -0.003 0.000 0.646 18 A CB -0.554 18.436 19.000 -0.017 0.000 0.806 18 A HN 0.194 nan 8.150 nan 0.000 0.448 19 V N -0.858 119.073 119.914 0.029 0.000 2.237 19 V HA -0.031 4.089 4.120 0.000 0.000 0.245 19 V C 1.297 177.413 176.094 0.036 0.000 1.046 19 V CA 1.920 64.242 62.300 0.035 0.000 1.007 19 V CB -0.412 31.443 31.823 0.054 0.000 0.638 19 V HN 0.635 nan 8.190 nan 0.000 0.445 20 S N -2.496 113.234 115.700 0.050 0.000 2.543 20 S HA 0.392 4.862 4.470 0.000 0.000 0.274 20 S C -2.626 172.015 174.600 0.067 0.000 1.149 20 S CA -0.713 57.518 58.200 0.051 0.000 0.866 20 S CB 1.823 65.057 63.200 0.055 0.000 1.111 20 S HN 0.045 nan 8.310 nan 0.000 0.457 21 P HA -0.037 nan 4.420 nan 0.000 0.223 21 P C 1.302 178.680 177.300 0.130 0.000 1.144 21 P CA 0.986 64.114 63.100 0.046 0.000 0.783 21 P CB -0.153 31.561 31.700 0.023 0.000 0.771 22 M N -3.603 116.101 119.600 0.174 0.000 2.561 22 M HA 0.137 4.617 4.480 0.000 0.000 0.238 22 M C -0.065 176.422 176.300 0.312 0.000 1.131 22 M CA 0.522 55.983 55.300 0.267 0.000 1.046 22 M CB -0.666 32.021 32.600 0.145 0.000 1.532 22 M HN -0.262 nan 8.290 nan 0.000 0.497 23 c N 2.855 121.618 118.600 0.271 0.000 2.539 23 c HA 0.810 5.380 4.570 0.000 0.000 0.392 23 c C 0.825 175.132 174.090 0.362 0.000 1.269 23 c CA -0.564 55.904 56.329 0.232 0.000 2.250 23 c CB 0.506 43.120 42.510 0.173 0.000 2.584 23 c HN 0.616 nan 8.230 nan 0.000 0.589 24 A N 3.050 126.018 122.820 0.247 0.000 2.435 24 A HA 0.789 5.109 4.320 0.000 0.000 0.304 24 A C -1.296 176.438 177.584 0.251 0.000 1.064 24 A CA -0.387 51.821 52.037 0.285 0.000 0.727 24 A CB 1.157 20.189 19.000 0.054 0.000 1.284 24 A HN 0.966 nan 8.150 nan 0.000 0.415 25 W N 2.264 123.609 121.300 0.074 0.000 2.529 25 W HA 0.501 5.161 4.660 0.000 0.000 0.321 25 W C -1.103 175.427 176.519 0.018 0.000 1.047 25 W CA -0.744 56.621 57.345 0.033 0.000 1.216 25 W CB 1.689 31.165 29.460 0.026 0.000 1.357 25 W HN 0.817 nan 8.180 nan 0.000 0.489 26 c N 5.077 123.397 118.600 -0.466 0.000 2.265 26 c HA 0.383 4.953 4.570 0.000 0.000 0.332 26 c C 1.129 175.014 174.090 -0.341 0.000 1.248 26 c CA -0.061 56.082 56.329 -0.310 0.000 1.727 26 c CB 0.118 42.447 42.510 -0.301 0.000 2.348 26 c HN 0.664 nan 8.230 nan 0.000 0.519 27 S N 2.553 118.251 115.700 -0.003 0.000 2.548 27 S HA 0.019 4.489 4.470 0.000 0.000 0.215 27 S C 0.245 174.870 174.600 0.041 0.000 0.976 27 S CA 0.006 58.274 58.200 0.114 0.000 0.908 27 S CB -0.314 62.999 63.200 0.188 0.000 0.781 27 S HN 0.945 nan 8.310 nan 0.000 0.519 28 D N 2.506 122.903 120.400 -0.005 0.000 2.434 28 D HA 0.019 4.659 4.640 0.000 0.000 0.252 28 D C 0.812 177.120 176.300 0.013 0.000 1.185 28 D CA 0.348 54.352 54.000 0.006 0.000 0.886 28 D CB 0.571 41.363 40.800 -0.013 0.000 1.148 28 D HN 0.246 nan 8.370 nan 0.000 0.483 29 E N 2.495 122.727 120.200 0.052 0.000 2.358 29 E HA -0.077 4.273 4.350 0.000 0.000 0.195 29 E C 1.588 178.215 176.600 0.045 0.000 1.010 29 E CA 0.591 57.037 56.400 0.078 0.000 0.856 29 E CB 0.121 29.898 29.700 0.128 0.000 0.795 29 E HN 0.574 nan 8.360 nan 0.000 0.504 30 A N 1.056 123.891 122.820 0.025 0.000 2.119 30 A HA -0.022 4.298 4.320 0.000 0.000 0.217 30 A C 1.108 178.690 177.584 -0.002 0.000 1.153 30 A CA 0.028 52.072 52.037 0.012 0.000 0.692 30 A CB -0.215 18.790 19.000 0.008 0.000 0.799 30 A HN 0.180 nan 8.150 nan 0.000 0.458 31 L N 1.844 123.058 121.223 -0.015 0.000 2.490 31 L HA 0.232 4.572 4.340 0.000 0.000 0.274 31 L C -1.840 175.013 176.870 -0.027 0.000 1.201 31 L CA -1.349 53.470 54.840 -0.035 0.000 0.869 31 L CB 0.133 42.152 42.059 -0.068 0.000 1.123 31 L HN 0.131 nan 8.230 nan 0.000 0.484 32 P HA 0.075 nan 4.420 nan 0.000 0.274 32 P C 0.765 178.049 177.300 -0.027 0.000 1.246 32 P CA -0.317 62.771 63.100 -0.020 0.000 0.795 32 P CB 0.759 32.447 31.700 -0.020 0.000 1.006 33 L N 0.509 121.724 121.223 -0.014 0.000 2.201 33 L HA -0.073 4.267 4.340 0.000 0.000 0.212 33 L C 2.663 179.519 176.870 -0.023 0.000 1.105 33 L CA 1.692 56.523 54.840 -0.014 0.000 0.775 33 L CB -1.129 40.931 42.059 0.002 0.000 0.913 33 L HN 0.565 nan 8.230 nan 0.000 0.440 34 G N -0.741 108.046 108.800 -0.023 0.000 2.421 34 G HA2 -0.176 3.784 3.960 0.000 0.000 0.216 34 G HA3 -0.176 3.784 3.960 0.000 0.000 0.216 34 G C 0.852 175.729 174.900 -0.038 0.000 1.171 34 G CA 0.151 45.236 45.100 -0.025 0.000 0.775 34 G HN 0.300 nan 8.290 nan 0.000 0.543 35 S N 2.082 117.752 115.700 -0.050 0.000 2.549 35 S HA 0.373 4.843 4.470 0.000 0.000 0.279 35 S C -2.013 172.528 174.600 -0.098 0.000 1.321 35 S CA -0.821 57.338 58.200 -0.069 0.000 1.054 35 S CB 1.501 64.656 63.200 -0.075 0.000 0.899 35 S HN 0.216 nan 8.310 nan 0.000 0.497 36 P HA 0.314 nan 4.420 nan 0.000 0.278 36 P C 0.020 177.177 177.300 -0.239 0.000 1.238 36 P CA -0.485 62.532 63.100 -0.140 0.000 0.794 36 P CB 0.947 32.591 31.700 -0.094 0.000 0.955 37 R N 0.682 120.943 120.500 -0.398 0.000 2.112 37 R HA 0.091 4.431 4.340 0.000 0.000 0.216 37 R C 0.670 176.579 176.300 -0.651 0.000 1.080 37 R CA 0.588 56.243 56.100 -0.742 0.000 0.996 37 R CB -0.278 29.191 30.300 -1.385 0.000 0.902 37 R HN 0.456 nan 8.270 nan 0.000 0.449 38 c N 2.207 120.597 118.600 -0.350 0.000 2.225 38 c HA 0.342 4.912 4.570 0.000 0.000 0.328 38 c C -0.678 173.415 174.090 0.005 0.000 1.187 38 c CA -0.426 55.913 56.329 0.016 0.000 1.665 38 c CB -0.860 41.812 42.510 0.269 0.000 2.253 38 c HN 0.322 nan 8.230 nan 0.000 0.497 39 D N 2.578 122.981 120.400 0.005 0.000 2.692 39 D HA 0.374 5.014 4.640 0.000 0.000 0.303 39 D C -0.873 175.421 176.300 -0.011 0.000 1.278 39 D CA -0.404 53.586 54.000 -0.016 0.000 0.852 39 D CB 1.292 42.055 40.800 -0.062 0.000 1.375 39 D HN 0.451 nan 8.370 nan 0.000 0.453 40 L N 1.632 122.835 121.223 -0.033 0.000 2.467 40 L HA 0.184 4.524 4.340 0.000 0.000 0.270 40 L C 1.947 178.733 176.870 -0.140 0.000 1.205 40 L CA 0.042 54.840 54.840 -0.071 0.000 0.828 40 L CB 0.510 42.533 42.059 -0.059 0.000 1.101 40 L HN 0.452 nan 8.230 nan 0.000 0.479 41 K N 1.116 121.355 120.400 -0.270 0.000 2.211 41 K HA -0.149 4.171 4.320 0.000 0.000 0.203 41 K C 1.531 178.009 176.600 -0.204 0.000 1.050 41 K CA 1.306 57.396 56.287 -0.329 0.000 0.945 41 K CB 0.274 32.378 32.500 -0.660 0.000 0.732 41 K HN 0.592 nan 8.250 nan 0.000 0.451 42 E N 0.405 120.508 120.200 -0.162 0.000 2.047 42 E HA -0.141 4.210 4.350 0.000 0.000 0.191 42 E C 1.682 178.232 176.600 -0.084 0.000 0.987 42 E CA 1.196 57.533 56.400 -0.105 0.000 0.799 42 E CB -0.082 29.570 29.700 -0.079 0.000 0.752 42 E HN 0.245 nan 8.360 nan 0.000 0.449 43 N N 0.404 119.055 118.700 -0.081 0.000 2.188 43 N HA -0.095 4.645 4.740 0.000 0.000 0.184 43 N C 1.776 177.241 175.510 -0.074 0.000 1.018 43 N CA 0.824 53.834 53.050 -0.067 0.000 0.858 43 N CB -0.160 38.291 38.487 -0.060 0.000 0.989 43 N HN 0.156 nan 8.380 nan 0.000 0.426 44 L N 0.518 121.687 121.223 -0.090 0.000 1.988 44 L HA -0.081 4.259 4.340 0.000 0.000 0.207 44 L C 2.239 179.063 176.870 -0.077 0.000 1.071 44 L CA 0.866 55.651 54.840 -0.093 0.000 0.744 44 L CB -0.606 41.390 42.059 -0.105 0.000 0.893 44 L HN 0.099 nan 8.230 nan 0.000 0.433 45 L N -0.032 121.145 121.223 -0.076 0.000 2.081 45 L HA -0.268 4.072 4.340 0.000 0.000 0.212 45 L C 2.653 179.494 176.870 -0.049 0.000 1.080 45 L CA 1.401 56.205 54.840 -0.059 0.000 0.754 45 L CB -0.473 41.550 42.059 -0.061 0.000 0.893 45 L HN 0.292 nan 8.230 nan 0.000 0.433 46 K N -0.042 120.328 120.400 -0.051 0.000 2.283 46 K HA -0.141 4.179 4.320 0.000 0.000 0.202 46 K C 0.274 176.851 176.600 -0.040 0.000 1.048 46 K CA 1.098 57.360 56.287 -0.041 0.000 0.948 46 K CB 0.148 32.624 32.500 -0.040 0.000 0.742 46 K HN 0.225 nan 8.250 nan 0.000 0.458 47 D N 1.029 121.401 120.400 -0.047 0.000 2.561 47 D HA 0.063 4.703 4.640 0.000 0.000 0.232 47 D C -0.626 175.648 176.300 -0.044 0.000 1.198 47 D CA 0.034 54.007 54.000 -0.046 0.000 0.826 47 D CB 0.109 40.875 40.800 -0.056 0.000 0.992 47 D HN 0.138 nan 8.370 nan 0.000 0.490 48 N N -0.559 118.119 118.700 -0.038 0.000 2.741 48 N HA -0.215 4.525 4.740 0.000 0.000 0.251 48 N C -0.186 175.304 175.510 -0.034 0.000 1.112 48 N CA 0.390 53.422 53.050 -0.031 0.000 0.750 48 N CB -2.131 36.341 38.487 -0.025 0.000 1.119 48 N HN 0.395 nan 8.380 nan 0.000 0.561 49 c N 1.198 119.771 118.600 -0.045 0.000 2.632 49 c HA 0.594 5.164 4.570 0.000 0.000 0.415 49 c C 1.380 175.452 174.090 -0.031 0.000 1.332 49 c CA -0.345 55.955 56.329 -0.048 0.000 1.874 49 c CB -0.863 41.604 42.510 -0.071 0.000 2.596 49 c HN 0.518 nan 8.230 nan 0.000 0.590 50 A N 8.282 131.091 122.820 -0.020 0.000 2.545 50 A HA 0.299 4.619 4.320 0.000 0.000 0.253 50 A C -1.080 176.502 177.584 -0.002 0.000 1.074 50 A CA -0.560 51.473 52.037 -0.007 0.000 0.760 50 A CB -0.180 18.822 19.000 0.003 0.000 1.005 50 A HN 0.831 nan 8.150 nan 0.000 0.506 51 P HA -0.202 nan 4.420 nan 0.000 0.217 51 P C 0.959 178.272 177.300 0.020 0.000 1.148 51 P CA 1.705 64.807 63.100 0.004 0.000 0.834 51 P CB 0.197 31.899 31.700 0.003 0.000 0.783 52 E N -1.078 119.135 120.200 0.022 0.000 2.208 52 E HA -0.059 4.291 4.350 0.000 0.000 0.193 52 E C 1.796 178.421 176.600 0.043 0.000 0.988 52 E CA 0.948 57.367 56.400 0.032 0.000 0.828 52 E CB -0.313 29.404 29.700 0.027 0.000 0.763 52 E HN 0.237 nan 8.360 nan 0.000 0.478 53 S N 0.609 116.332 115.700 0.039 0.000 2.489 53 S HA 0.051 4.521 4.470 0.000 0.000 0.228 53 S C 0.890 175.537 174.600 0.077 0.000 0.995 53 S CA 0.177 58.409 58.200 0.053 0.000 0.934 53 S CB 0.044 63.264 63.200 0.034 0.000 0.771 53 S HN 0.153 nan 8.310 nan 0.000 0.522 54 I N 3.040 123.650 120.570 0.066 0.000 2.598 54 I HA 0.036 4.206 4.170 0.000 0.000 0.284 54 I C 0.040 176.248 176.117 0.152 0.000 1.140 54 I CA 0.192 61.547 61.300 0.091 0.000 1.420 54 I CB 0.433 38.462 38.000 0.049 0.000 1.387 54 I HN 0.041 nan 8.210 nan 0.000 0.553 55 E N 7.422 127.752 120.200 0.218 0.000 2.055 55 E HA 0.253 4.603 4.350 0.000 0.000 0.274 55 E C -1.053 175.729 176.600 0.303 0.000 0.949 55 E CA -0.349 56.184 56.400 0.223 0.000 0.775 55 E CB 1.699 31.525 29.700 0.211 0.000 1.097 55 E HN 0.364 nan 8.360 nan 0.000 0.404 56 F N 4.533 124.522 119.950 0.064 0.000 2.971 56 F HA 0.302 4.829 4.527 0.000 0.000 0.373 56 F C -2.512 173.311 175.800 0.038 0.000 1.288 56 F CA -2.312 55.721 58.000 0.054 0.000 1.204 56 F CB 0.907 39.935 39.000 0.047 0.000 1.852 56 F HN 0.130 nan 8.300 nan 0.000 0.624 57 P HA 0.220 nan 4.420 nan 0.000 0.265 57 P C -1.033 176.016 177.300 -0.418 0.000 1.193 57 P CA 0.017 62.978 63.100 -0.232 0.000 0.765 57 P CB 1.007 32.620 31.700 -0.144 0.000 0.823 58 V N 2.335 122.096 119.914 -0.255 0.000 2.448 58 V HA 0.255 4.375 4.120 0.000 0.000 0.295 58 V C 0.348 176.371 176.094 -0.119 0.000 1.025 58 V CA -0.626 61.543 62.300 -0.218 0.000 0.859 58 V CB 1.669 33.422 31.823 -0.118 0.000 0.988 58 V HN 0.495 nan 8.190 nan 0.000 0.431 59 S N 4.148 119.789 115.700 -0.097 0.000 2.564 59 S HA 0.438 4.908 4.470 0.000 0.000 0.278 59 S C -0.010 174.574 174.600 -0.028 0.000 1.333 59 S CA -0.476 57.694 58.200 -0.050 0.000 1.048 59 S CB 0.433 63.617 63.200 -0.026 0.000 0.900 59 S HN 0.973 nan 8.310 nan 0.000 0.505 60 E N 0.097 120.284 120.200 -0.022 0.000 2.449 60 E HA 0.763 5.113 4.350 0.000 0.000 0.278 60 E C -1.590 175.002 176.600 -0.013 0.000 0.992 60 E CA -1.419 54.975 56.400 -0.011 0.000 0.807 60 E CB 1.590 31.278 29.700 -0.020 0.000 1.350 60 E HN 0.545 nan 8.360 nan 0.000 0.462 61 A N 1.221 124.038 122.820 -0.005 0.000 2.393 61 A HA 0.700 5.020 4.320 0.000 0.000 0.306 61 A C -0.914 176.646 177.584 -0.041 0.000 1.050 61 A CA -0.802 51.216 52.037 -0.032 0.000 0.724 61 A CB 1.526 20.531 19.000 0.009 0.000 1.248 61 A HN 0.494 nan 8.150 nan 0.000 0.424 62 R N 1.315 121.771 120.500 -0.074 0.000 2.439 62 R HA 0.446 4.786 4.340 0.000 0.000 0.310 62 R C -0.616 175.637 176.300 -0.079 0.000 0.955 62 R CA -0.663 55.399 56.100 -0.063 0.000 0.853 62 R CB 1.896 32.159 30.300 -0.062 0.000 1.171 62 R HN 0.739 nan 8.270 nan 0.000 0.449 63 V N 3.734 123.615 119.914 -0.055 0.000 2.390 63 V HA 0.096 4.216 4.120 0.000 0.000 0.260 63 V C 1.184 177.245 176.094 -0.055 0.000 1.043 63 V CA 0.104 62.371 62.300 -0.056 0.000 1.047 63 V CB -0.137 31.669 31.823 -0.028 0.000 1.066 63 V HN 0.782 nan 8.190 nan 0.000 0.481 64 L N 2.460 123.640 121.223 -0.072 0.000 2.102 64 L HA 0.280 4.620 4.340 0.000 0.000 0.202 64 L C 1.250 178.090 176.870 -0.049 0.000 1.076 64 L CA 1.020 55.822 54.840 -0.063 0.000 0.761 64 L CB -0.014 41.998 42.059 -0.078 0.000 0.921 64 L HN 0.646 nan 8.230 nan 0.000 0.444 65 E N 0.278 120.447 120.200 -0.053 0.000 2.176 65 E HA 0.218 4.568 4.350 0.000 0.000 0.267 65 E C -1.133 175.449 176.600 -0.030 0.000 0.893 65 E CA -0.189 56.188 56.400 -0.038 0.000 0.761 65 E CB 1.903 31.579 29.700 -0.040 0.000 1.133 65 E HN -0.054 nan 8.360 nan 0.000 0.409 66 D N 3.215 123.605 120.400 -0.018 0.000 2.714 66 D HA 0.146 4.786 4.640 0.000 0.000 0.264 66 D C -0.986 175.313 176.300 -0.002 0.000 1.231 66 D CA -0.461 53.534 54.000 -0.008 0.000 0.802 66 D CB 0.241 41.037 40.800 -0.007 0.000 1.319 66 D HN 0.176 nan 8.370 nan 0.000 0.528 67 R N 2.021 122.522 120.500 0.001 0.000 2.441 67 R HA 0.469 4.809 4.340 0.000 0.000 0.284 67 R C -1.957 174.350 176.300 0.012 0.000 1.070 67 R CA -1.304 54.799 56.100 0.005 0.000 1.047 67 R CB 0.771 31.075 30.300 0.006 0.000 1.016 67 R HN 0.265 nan 8.270 nan 0.000 0.477 68 P HA 0.029 nan 4.420 nan 0.000 0.274 68 P C -0.534 176.779 177.300 0.022 0.000 1.246 68 P CA -0.215 62.895 63.100 0.016 0.000 0.795 68 P CB 0.633 32.341 31.700 0.013 0.000 1.006 69 L N 0.580 121.818 121.223 0.026 0.000 2.439 69 L HA 0.144 4.484 4.340 0.000 0.000 0.269 69 L C 1.217 178.103 176.870 0.027 0.000 1.179 69 L CA -0.113 54.747 54.840 0.033 0.000 0.828 69 L CB 0.066 42.147 42.059 0.038 0.000 1.106 69 L HN 0.380 nan 8.230 nan 0.000 0.467 70 S N 0.789 116.507 115.700 0.029 0.000 2.632 70 S HA 0.314 4.784 4.470 0.000 0.000 0.267 70 S C -0.515 174.094 174.600 0.015 0.000 1.276 70 S CA -0.744 57.468 58.200 0.020 0.000 0.998 70 S CB 1.015 64.227 63.200 0.019 0.000 0.953 70 S HN 0.522 nan 8.310 nan 0.000 0.547 71 D N 0.192 120.597 120.400 0.008 0.000 2.614 71 D HA 0.597 5.237 4.640 0.000 0.000 0.264 71 D C -0.487 175.812 176.300 -0.001 0.000 1.092 71 D CA -0.556 53.446 54.000 0.005 0.000 1.071 71 D CB 1.530 42.333 40.800 0.005 0.000 1.443 71 D HN 0.347 nan 8.370 nan 0.000 0.528 80 V N 2.227 122.147 119.914 0.010 0.000 3.699 80 V HA -0.165 3.955 4.120 0.000 0.000 0.464 80 V C -0.835 175.277 176.094 0.031 0.000 0.681 80 V CA 1.349 63.658 62.300 0.015 0.000 1.940 80 V CB -1.448 30.379 31.823 0.007 0.000 2.368 80 V HN 0.513 nan 8.190 nan 0.000 0.496 81 T N 6.510 121.085 114.554 0.036 0.000 2.767 81 T HA 0.478 4.828 4.350 0.000 0.000 0.288 81 T C 0.785 175.528 174.700 0.072 0.000 0.963 81 T CA -0.240 61.889 62.100 0.049 0.000 1.019 81 T CB 2.023 70.912 68.868 0.036 0.000 0.923 81 T HN 0.766 nan 8.240 nan 0.000 0.468 82 Q N 1.317 121.182 119.800 0.109 0.000 2.245 82 Q HA 0.255 4.595 4.340 0.000 0.000 0.250 82 Q C -0.042 176.031 176.000 0.122 0.000 0.830 82 Q CA 0.072 55.971 55.803 0.160 0.000 0.950 82 Q CB 1.106 30.029 28.738 0.307 0.000 1.124 82 Q HN 0.415 nan 8.270 nan 0.000 0.502 83 V N 0.284 120.250 119.914 0.087 0.000 2.715 83 V HA 0.596 4.716 4.120 0.000 0.000 0.310 83 V C -0.514 175.608 176.094 0.046 0.000 1.054 83 V CA -0.617 61.713 62.300 0.050 0.000 0.928 83 V CB 1.901 33.741 31.823 0.027 0.000 1.007 83 V HN -0.025 nan 8.190 nan 0.000 0.437 84 S N 4.638 120.367 115.700 0.048 0.000 2.592 84 S HA 0.597 5.067 4.470 0.000 0.000 0.275 84 S C -2.990 171.642 174.600 0.053 0.000 1.169 84 S CA -0.825 57.400 58.200 0.040 0.000 0.958 84 S CB 2.331 65.553 63.200 0.037 0.000 1.095 84 S HN 0.576 nan 8.310 nan 0.000 0.471 85 P HA 0.388 nan 4.420 nan 0.000 0.277 85 P C -0.250 177.046 177.300 -0.005 0.000 1.271 85 P CA -0.206 62.899 63.100 0.010 0.000 0.795 85 P CB 0.731 32.426 31.700 -0.008 0.000 1.101 86 Q N -0.980 118.806 119.800 -0.023 0.000 2.349 86 Q HA 0.182 4.522 4.340 0.000 0.000 0.209 86 Q C 0.845 176.801 176.000 -0.074 0.000 0.920 86 Q CA 0.940 56.723 55.803 -0.034 0.000 0.901 86 Q CB 0.378 29.103 28.738 -0.022 0.000 1.021 86 Q HN 0.328 nan 8.270 nan 0.000 0.519 87 R N 0.549 120.995 120.500 -0.089 0.000 2.502 87 R HA 0.503 4.843 4.340 0.000 0.000 0.298 87 R C -1.534 174.673 176.300 -0.157 0.000 1.018 87 R CA -0.186 55.835 56.100 -0.130 0.000 0.899 87 R CB 0.787 31.024 30.300 -0.104 0.000 1.181 87 R HN 0.060 nan 8.270 nan 0.000 0.444 88 I N 2.739 123.166 120.570 -0.238 0.000 2.493 88 I HA 0.471 4.641 4.170 0.000 0.000 0.298 88 I C -0.216 175.732 176.117 -0.281 0.000 0.998 88 I CA -0.932 60.205 61.300 -0.273 0.000 1.137 88 I CB 2.151 39.894 38.000 -0.428 0.000 1.310 88 I HN 0.665 nan 8.210 nan 0.000 0.445 89 A N 7.664 130.356 122.820 -0.214 0.000 2.256 89 A HA 0.645 4.965 4.320 0.000 0.000 0.317 89 A C -0.685 176.788 177.584 -0.185 0.000 1.318 89 A CA -0.429 51.491 52.037 -0.194 0.000 0.894 89 A CB 0.351 19.268 19.000 -0.139 0.000 1.165 89 A HN 0.652 nan 8.150 nan 0.000 0.525 90 L N 2.453 123.551 121.223 -0.207 0.000 2.312 90 L HA 0.540 4.880 4.340 0.000 0.000 0.281 90 L C 0.603 177.379 176.870 -0.156 0.000 1.070 90 L CA -0.364 54.385 54.840 -0.152 0.000 0.805 90 L CB 1.327 43.316 42.059 -0.115 0.000 1.174 90 L HN 0.761 nan 8.230 nan 0.000 0.434 91 R N 4.278 124.712 120.500 -0.110 0.000 2.435 91 R HA 0.605 4.945 4.340 0.000 0.000 0.308 91 R C -1.611 174.648 176.300 -0.068 0.000 0.975 91 R CA -0.523 55.509 56.100 -0.114 0.000 0.867 91 R CB 1.166 31.414 30.300 -0.087 0.000 1.171 91 R HN 0.560 nan 8.270 nan 0.000 0.470 92 L N 4.831 126.020 121.223 -0.057 0.000 2.365 92 L HA 0.603 4.943 4.340 0.000 0.000 0.273 92 L C 0.219 177.132 176.870 0.072 0.000 1.000 92 L CA -1.098 53.759 54.840 0.029 0.000 0.819 92 L CB 2.081 44.203 42.059 0.104 0.000 1.284 92 L HN 0.593 nan 8.230 nan 0.000 0.418 93 R N 1.784 122.305 120.500 0.035 0.000 2.553 93 R HA 0.584 4.924 4.340 0.000 0.000 0.263 93 R C -2.651 173.679 176.300 0.050 0.000 1.066 93 R CA -1.890 54.226 56.100 0.026 0.000 1.135 93 R CB -0.164 30.112 30.300 -0.040 0.000 1.148 93 R HN 0.175 nan 8.270 nan 0.000 0.558 94 P HA -0.077 nan 4.420 nan 0.000 0.262 94 P C -0.702 176.606 177.300 0.014 0.000 1.182 94 P CA 0.714 63.824 63.100 0.016 0.000 0.761 94 P CB 0.230 31.930 31.700 -0.001 0.000 0.795 95 D N -0.947 119.458 120.400 0.009 0.000 3.006 95 D HA -0.201 4.439 4.640 0.000 0.000 0.208 95 D C 0.328 176.639 176.300 0.018 0.000 1.116 95 D CA 1.469 55.473 54.000 0.007 0.000 0.998 95 D CB -0.900 39.902 40.800 0.002 0.000 1.124 95 D HN 0.452 nan 8.370 nan 0.000 0.413 96 D N -0.142 120.275 120.400 0.029 0.000 2.354 96 D HA 0.457 5.097 4.640 0.000 0.000 0.247 96 D C 0.221 176.543 176.300 0.037 0.000 1.138 96 D CA 0.056 54.071 54.000 0.024 0.000 0.958 96 D CB 0.994 41.800 40.800 0.010 0.000 1.144 96 D HN 0.137 nan 8.370 nan 0.000 0.458 97 S N 0.355 116.071 115.700 0.026 0.000 2.709 97 S HA 0.822 5.292 4.470 0.000 0.000 0.302 97 S C -0.822 173.799 174.600 0.036 0.000 1.127 97 S CA -0.846 57.373 58.200 0.031 0.000 0.905 97 S CB 2.402 65.606 63.200 0.007 0.000 1.151 97 S HN 0.377 nan 8.310 nan 0.000 0.510 98 K N 0.772 121.204 120.400 0.054 0.000 2.569 98 K HA 0.443 4.763 4.320 0.000 0.000 0.259 98 K C -1.712 174.944 176.600 0.093 0.000 0.932 98 K CA -0.344 55.986 56.287 0.072 0.000 0.833 98 K CB 1.257 33.812 32.500 0.092 0.000 1.340 98 K HN 0.903 nan 8.250 nan 0.000 0.429 99 N N 1.944 120.673 118.700 0.048 0.000 2.476 99 N HA 0.695 5.435 4.740 0.000 0.000 0.276 99 N C -0.790 174.780 175.510 0.101 0.000 1.204 99 N CA -0.363 52.652 53.050 -0.058 0.000 0.974 99 N CB 0.449 38.873 38.487 -0.105 0.000 1.204 99 N HN 0.430 nan 8.380 nan 0.000 0.543 100 F N -4.199 115.758 119.950 0.011 0.000 2.703 100 F HA 0.585 5.112 4.527 0.000 0.000 0.308 100 F C -0.525 175.300 175.800 0.041 0.000 1.126 100 F CA -1.221 56.791 58.000 0.019 0.000 0.959 100 F CB 1.036 40.044 39.000 0.014 0.000 1.297 100 F HN 0.475 nan 8.300 nan 0.000 0.441 101 S N 1.945 117.789 115.700 0.240 0.000 2.617 101 S HA 0.816 5.286 4.470 0.000 0.000 0.283 101 S C -0.974 173.776 174.600 0.250 0.000 1.189 101 S CA -0.562 57.739 58.200 0.169 0.000 1.036 101 S CB 1.028 64.292 63.200 0.107 0.000 1.014 101 S HN 0.820 nan 8.310 nan 0.000 0.522 102 I N 2.212 122.915 120.570 0.222 0.000 2.722 102 I HA 0.410 4.580 4.170 0.000 0.000 0.295 102 I C -1.432 174.800 176.117 0.191 0.000 1.161 102 I CA -0.487 60.946 61.300 0.221 0.000 1.032 102 I CB 2.032 40.196 38.000 0.273 0.000 1.244 102 I HN 0.660 nan 8.210 nan 0.000 0.421 103 Q N 5.330 125.210 119.800 0.134 0.000 2.353 103 Q HA 0.639 4.979 4.340 0.000 0.000 0.268 103 Q C -1.633 174.423 176.000 0.094 0.000 1.045 103 Q CA -0.795 55.065 55.803 0.095 0.000 0.811 103 Q CB 3.165 31.936 28.738 0.054 0.000 1.305 103 Q HN 0.450 nan 8.270 nan 0.000 0.447 104 V N 2.555 122.523 119.914 0.090 0.000 2.656 104 V HA 0.603 4.723 4.120 0.000 0.000 0.307 104 V C -0.570 175.561 176.094 0.062 0.000 1.051 104 V CA -0.818 61.512 62.300 0.050 0.000 0.893 104 V CB 2.052 33.877 31.823 0.003 0.000 0.999 104 V HN 0.680 nan 8.190 nan 0.000 0.426 105 R N 2.646 123.209 120.500 0.105 0.000 2.686 105 R HA 0.572 4.912 4.340 0.000 0.000 0.283 105 R C -1.004 175.443 176.300 0.246 0.000 0.978 105 R CA -0.823 55.358 56.100 0.135 0.000 0.897 105 R CB 2.003 32.358 30.300 0.091 0.000 1.192 105 R HN 0.679 nan 8.270 nan 0.000 0.457 106 Q N 3.068 122.992 119.800 0.207 0.000 2.423 106 Q HA 0.193 4.533 4.340 0.000 0.000 0.235 106 Q C -0.611 175.410 176.000 0.035 0.000 1.100 106 Q CA 0.005 55.911 55.803 0.172 0.000 0.908 106 Q CB 1.277 30.101 28.738 0.144 0.000 1.312 106 Q HN 0.607 nan 8.270 nan 0.000 0.497 107 V N 2.756 122.684 119.914 0.024 0.000 2.599 107 V HA 0.077 4.197 4.120 0.000 0.000 0.237 107 V C 0.751 176.794 176.094 -0.085 0.000 1.081 107 V CA 0.384 62.672 62.300 -0.020 0.000 1.107 107 V CB -0.364 31.468 31.823 0.016 0.000 0.808 107 V HN 0.742 nan 8.190 nan 0.000 0.486 108 E N 1.366 121.504 120.200 -0.104 0.000 2.437 108 E HA -0.044 4.306 4.350 0.000 0.000 0.263 108 E C -0.651 175.833 176.600 -0.194 0.000 1.030 108 E CA -0.218 56.106 56.400 -0.127 0.000 0.934 108 E CB 0.350 29.968 29.700 -0.137 0.000 0.943 108 E HN 0.409 nan 8.360 nan 0.000 0.444 109 D N 2.139 122.461 120.400 -0.131 0.000 2.362 109 D HA 0.032 4.672 4.640 0.000 0.000 0.242 109 D C -0.471 175.802 176.300 -0.046 0.000 1.132 109 D CA 0.252 54.187 54.000 -0.108 0.000 0.907 109 D CB 0.344 41.142 40.800 -0.002 0.000 1.195 109 D HN 0.300 nan 8.370 nan 0.000 0.429 110 Y N 0.888 121.278 120.300 0.150 0.000 2.346 110 Y HA 0.180 4.730 4.550 0.000 0.000 0.330 110 Y C -1.541 174.430 175.900 0.118 0.000 1.178 110 Y CA -2.388 55.743 58.100 0.053 0.000 1.331 110 Y CB -0.094 38.293 38.460 -0.121 0.000 1.253 110 Y HN 0.049 nan 8.280 nan 0.000 0.529 111 P HA 0.147 nan 4.420 nan 0.000 0.276 111 P C -0.983 176.402 177.300 0.142 0.000 1.253 111 P CA 0.101 63.286 63.100 0.141 0.000 0.766 111 P CB 1.055 32.806 31.700 0.085 0.000 0.845 112 V N 4.194 124.202 119.914 0.156 0.000 2.588 112 V HA 0.292 4.412 4.120 0.000 0.000 0.304 112 V C -0.209 175.978 176.094 0.155 0.000 1.042 112 V CA -0.516 61.881 62.300 0.160 0.000 0.877 112 V CB 2.252 34.194 31.823 0.200 0.000 0.996 112 V HN 0.439 nan 8.190 nan 0.000 0.425 113 D N 4.719 125.261 120.400 0.236 0.000 2.233 113 D HA 0.547 5.187 4.640 0.000 0.000 0.240 113 D C -0.525 175.963 176.300 0.314 0.000 1.074 113 D CA -0.022 54.147 54.000 0.282 0.000 0.838 113 D CB 2.364 43.465 40.800 0.502 0.000 1.124 113 D HN 0.336 nan 8.370 nan 0.000 0.475 114 I N 2.673 123.350 120.570 0.179 0.000 2.389 114 I HA 0.204 4.374 4.170 0.000 0.000 0.288 114 I C -0.927 175.317 176.117 0.212 0.000 0.999 114 I CA -0.973 60.447 61.300 0.199 0.000 1.129 114 I CB 1.311 39.347 38.000 0.059 0.000 1.288 114 I HN 0.235 nan 8.210 nan 0.000 0.444 115 Y N 7.227 127.647 120.300 0.201 0.000 2.352 115 Y HA 0.408 4.958 4.550 0.000 0.000 0.339 115 Y C -1.306 174.834 175.900 0.400 0.000 0.992 115 Y CA -0.700 57.524 58.100 0.205 0.000 1.100 115 Y CB 1.270 39.747 38.460 0.028 0.000 1.192 115 Y HN 0.434 nan 8.280 nan 0.000 0.458 116 Y N 6.916 127.112 120.300 -0.173 0.000 2.334 116 Y HA 0.523 5.073 4.550 0.000 0.000 0.336 116 Y C -1.589 174.319 175.900 0.013 0.000 0.960 116 Y CA -1.545 56.571 58.100 0.027 0.000 1.164 116 Y CB 0.769 39.315 38.460 0.142 0.000 1.155 116 Y HN 0.602 nan 8.280 nan 0.000 0.478 117 L N 7.433 128.610 121.223 -0.077 0.000 2.272 117 L HA 0.472 4.812 4.340 0.000 0.000 0.289 117 L C -0.512 176.211 176.870 -0.245 0.000 1.032 117 L CA -0.371 54.515 54.840 0.077 0.000 0.810 117 L CB 0.976 43.299 42.059 0.440 0.000 1.205 117 L HN 0.599 nan 8.230 nan 0.000 0.422 118 M N 3.310 122.781 119.600 -0.214 0.000 2.061 118 M HA 0.186 4.666 4.480 0.000 0.000 0.346 118 M C -0.373 175.532 176.300 -0.658 0.000 1.112 118 M CA -0.601 54.450 55.300 -0.416 0.000 1.021 118 M CB 1.160 33.587 32.600 -0.289 0.000 1.530 118 M HN 0.387 nan 8.290 nan 0.000 0.437 119 D N 4.515 124.361 120.400 -0.924 0.000 2.368 119 D HA 0.053 4.693 4.640 0.000 0.000 0.268 119 D C -0.179 175.774 176.300 -0.578 0.000 1.298 119 D CA 0.430 53.708 54.000 -1.205 0.000 0.938 119 D CB 0.607 41.014 40.800 -0.656 0.000 1.101 119 D HN 0.653 nan 8.370 nan 0.000 0.509 120 L N 3.400 124.335 121.223 -0.480 0.000 3.062 120 L HA 0.081 4.421 4.340 0.000 0.000 0.255 120 L C 0.999 177.791 176.870 -0.129 0.000 1.274 120 L CA -0.387 54.337 54.840 -0.194 0.000 1.047 120 L CB -0.033 42.016 42.059 -0.017 0.000 1.402 120 L HN 0.272 nan 8.230 nan 0.000 0.550 121 S N -1.945 113.663 115.700 -0.154 0.000 2.624 121 S HA 0.012 4.482 4.470 0.000 0.000 0.263 121 S C 0.978 175.612 174.600 0.056 0.000 1.287 121 S CA -0.264 57.923 58.200 -0.022 0.000 0.990 121 S CB 0.769 63.968 63.200 -0.001 0.000 0.950 121 S HN 0.259 nan 8.310 nan 0.000 0.561 122 Y N 1.728 122.034 120.300 0.009 0.000 2.293 122 Y HA -0.095 4.455 4.550 0.000 0.000 0.291 122 Y C 2.749 178.659 175.900 0.017 0.000 1.137 122 Y CA 1.889 60.004 58.100 0.025 0.000 1.202 122 Y CB -0.872 37.621 38.460 0.055 0.000 0.990 122 Y HN 0.852 nan 8.280 nan 0.000 0.537 123 S N -0.817 114.908 115.700 0.041 0.000 2.440 123 S HA -0.192 4.278 4.470 0.000 0.000 0.238 123 S C 1.630 176.173 174.600 -0.095 0.000 1.010 123 S CA 1.311 59.493 58.200 -0.030 0.000 0.972 123 S CB -0.439 62.780 63.200 0.032 0.000 0.774 123 S HN 0.387 nan 8.310 nan 0.000 0.501 124 M N 0.936 120.474 119.600 -0.103 0.000 2.563 124 M HA 0.261 4.741 4.480 0.000 0.000 0.231 124 M C 1.778 178.003 176.300 -0.124 0.000 1.136 124 M CA 0.321 55.558 55.300 -0.105 0.000 1.026 124 M CB -0.678 31.852 32.600 -0.118 0.000 1.597 124 M HN 0.440 nan 8.290 nan 0.000 0.495 125 K N 1.706 121.979 120.400 -0.211 0.000 2.009 125 K HA -0.208 4.112 4.320 0.000 0.000 0.210 125 K C 1.484 178.012 176.600 -0.119 0.000 1.049 125 K CA 2.137 58.294 56.287 -0.217 0.000 0.929 125 K CB 0.045 32.282 32.500 -0.438 0.000 0.714 125 K HN 0.357 nan 8.250 nan 0.000 0.440 126 D N 0.088 120.418 120.400 -0.116 0.000 2.310 126 D HA -0.169 4.471 4.640 0.000 0.000 0.212 126 D C 0.682 176.980 176.300 -0.003 0.000 0.965 126 D CA 1.019 54.987 54.000 -0.054 0.000 0.879 126 D CB -0.216 40.549 40.800 -0.057 0.000 0.921 126 D HN 0.277 nan 8.370 nan 0.000 0.510 127 D N -0.036 120.358 120.400 -0.011 0.000 2.339 127 D HA 0.002 4.642 4.640 0.000 0.000 0.217 127 D C 1.998 178.321 176.300 0.039 0.000 1.050 127 D CA -0.207 53.808 54.000 0.025 0.000 0.856 127 D CB 0.475 41.270 40.800 -0.009 0.000 0.922 127 D HN 0.149 nan 8.370 nan 0.000 0.518 128 L N 0.071 121.309 121.223 0.026 0.000 2.017 128 L HA -0.108 4.232 4.340 0.000 0.000 0.208 128 L C 2.110 179.005 176.870 0.043 0.000 1.073 128 L CA 1.671 56.515 54.840 0.007 0.000 0.745 128 L CB -0.685 41.373 42.059 -0.001 0.000 0.894 128 L HN 0.124 nan 8.230 nan 0.000 0.432 129 W N -0.070 121.197 121.300 -0.055 0.000 2.338 129 W HA -0.252 4.408 4.660 0.000 0.000 0.304 129 W C 2.594 179.091 176.519 -0.036 0.000 1.212 129 W CA 2.162 59.479 57.345 -0.045 0.000 1.264 129 W CB -0.277 29.160 29.460 -0.040 0.000 1.142 129 W HN 0.142 nan 8.180 nan 0.000 0.512 130 S N 0.655 116.498 115.700 0.239 0.000 2.382 130 S HA -0.225 4.245 4.470 0.000 0.000 0.228 130 S C 1.793 176.339 174.600 -0.089 0.000 1.027 130 S CA 1.804 60.070 58.200 0.110 0.000 0.991 130 S CB -0.721 62.582 63.200 0.172 0.000 0.823 130 S HN 0.540 nan 8.310 nan 0.000 0.469 131 I N -0.557 119.973 120.570 -0.066 0.000 2.876 131 I HA 0.004 4.174 4.170 0.000 0.000 0.264 131 I C 2.062 178.136 176.117 -0.071 0.000 1.204 131 I CA 0.807 62.094 61.300 -0.021 0.000 1.485 131 I CB -0.460 37.518 38.000 -0.037 0.000 1.103 131 I HN 0.139 nan 8.210 nan 0.000 0.446 132 Q N 1.535 121.200 119.800 -0.224 0.000 2.079 132 Q HA -0.178 4.162 4.340 0.000 0.000 0.200 132 Q C 1.998 177.752 176.000 -0.410 0.000 0.974 132 Q CA 1.952 57.566 55.803 -0.316 0.000 0.840 132 Q CB -0.287 28.243 28.738 -0.346 0.000 0.898 132 Q HN 0.576 nan 8.270 nan 0.000 0.430 133 N N 0.688 119.019 118.700 -0.616 0.000 2.084 133 N HA -0.181 4.559 4.740 0.000 0.000 0.190 133 N C 1.579 176.879 175.510 -0.349 0.000 1.030 133 N CA 0.823 53.487 53.050 -0.642 0.000 0.849 133 N CB -0.154 37.681 38.487 -1.085 0.000 1.012 133 N HN 0.153 nan 8.380 nan 0.000 0.423 134 L N 0.181 121.252 121.223 -0.254 0.000 2.046 134 L HA 0.120 4.460 4.340 0.000 0.000 0.208 134 L C 2.101 178.795 176.870 -0.293 0.000 1.077 134 L CA 2.112 56.846 54.840 -0.177 0.000 0.747 134 L CB -1.232 40.797 42.059 -0.049 0.000 0.896 134 L HN 0.257 nan 8.230 nan 0.000 0.432 135 G N -1.383 107.187 108.800 -0.383 0.000 2.459 135 G HA2 -0.350 3.610 3.960 0.000 0.000 0.217 135 G HA3 -0.350 3.610 3.960 0.000 0.000 0.217 135 G C 1.499 176.297 174.900 -0.170 0.000 1.183 135 G CA 1.584 46.359 45.100 -0.542 0.000 0.776 135 G HN 0.524 nan 8.290 nan 0.000 0.552 136 T N -1.115 113.344 114.554 -0.159 0.000 2.915 136 T HA 0.055 4.405 4.350 0.000 0.000 0.269 136 T C 2.153 176.800 174.700 -0.088 0.000 1.071 136 T CA 1.326 63.382 62.100 -0.074 0.000 1.132 136 T CB -0.049 68.738 68.868 -0.135 0.000 0.878 136 T HN 0.135 nan 8.240 nan 0.000 0.479 137 K N 0.999 121.318 120.400 -0.135 0.000 2.116 137 K HA 0.229 4.549 4.320 0.000 0.000 0.203 137 K C 2.340 178.870 176.600 -0.117 0.000 1.052 137 K CA 0.516 56.735 56.287 -0.114 0.000 0.952 137 K CB -0.600 31.833 32.500 -0.112 0.000 0.729 137 K HN 0.388 nan 8.250 nan 0.000 0.446 138 L N 0.813 121.942 121.223 -0.157 0.000 1.989 138 L HA -0.251 4.089 4.340 0.000 0.000 0.211 138 L C 2.612 179.377 176.870 -0.174 0.000 1.071 138 L CA 1.535 56.273 54.840 -0.171 0.000 0.749 138 L CB -0.706 41.204 42.059 -0.248 0.000 0.890 138 L HN 0.137 nan 8.230 nan 0.000 0.431 139 A N -0.411 122.298 122.820 -0.184 0.000 1.849 139 A HA -0.258 4.062 4.320 0.000 0.000 0.217 139 A C 2.340 179.848 177.584 -0.127 0.000 1.202 139 A CA 2.732 54.646 52.037 -0.204 0.000 0.629 139 A CB -1.179 17.759 19.000 -0.104 0.000 0.834 139 A HN 0.429 nan 8.150 nan 0.000 0.447 140 T N -0.226 114.278 114.554 -0.083 0.000 2.708 140 T HA -0.127 4.223 4.350 0.000 0.000 0.266 140 T C 2.094 176.748 174.700 -0.077 0.000 1.037 140 T CA 1.572 63.632 62.100 -0.067 0.000 1.146 140 T CB -0.225 68.612 68.868 -0.051 0.000 0.865 140 T HN 0.456 nan 8.240 nan 0.000 0.435 141 Q N 0.110 119.860 119.800 -0.083 0.000 2.137 141 Q HA 0.200 4.540 4.340 0.000 0.000 0.198 141 Q C 2.228 178.164 176.000 -0.106 0.000 0.960 141 Q CA 0.731 56.484 55.803 -0.082 0.000 0.847 141 Q CB -0.263 28.432 28.738 -0.071 0.000 0.915 141 Q HN 0.421 nan 8.270 nan 0.000 0.448 142 M N 0.230 119.757 119.600 -0.122 0.000 2.492 142 M HA -0.035 4.445 4.480 0.000 0.000 0.262 142 M C 1.893 178.099 176.300 -0.156 0.000 1.090 142 M CA 0.791 56.000 55.300 -0.152 0.000 1.110 142 M CB -0.440 32.078 32.600 -0.136 0.000 1.407 142 M HN 0.028 nan 8.290 nan 0.000 0.470 143 R N 1.208 121.633 120.500 -0.125 0.000 2.073 143 R HA -0.049 4.291 4.340 0.000 0.000 0.229 143 R C 1.801 178.040 176.300 -0.102 0.000 1.120 143 R CA 1.633 57.670 56.100 -0.105 0.000 0.967 143 R CB -0.287 29.962 30.300 -0.085 0.000 0.862 143 R HN 0.239 nan 8.270 nan 0.000 0.436 144 K N -0.232 120.110 120.400 -0.098 0.000 2.209 144 K HA -0.111 4.209 4.320 0.000 0.000 0.204 144 K C 1.717 178.245 176.600 -0.121 0.000 1.048 144 K CA 1.154 57.387 56.287 -0.090 0.000 0.940 144 K CB -0.184 32.272 32.500 -0.073 0.000 0.729 144 K HN 0.090 nan 8.250 nan 0.000 0.451 145 L N 0.219 121.335 121.223 -0.178 0.000 2.131 145 L HA 0.018 4.358 4.340 0.000 0.000 0.206 145 L C 0.527 177.186 176.870 -0.352 0.000 1.087 145 L CA 1.411 56.080 54.840 -0.285 0.000 0.767 145 L CB 0.417 42.242 42.059 -0.391 0.000 0.917 145 L HN -0.016 nan 8.230 nan 0.000 0.441 146 T N -2.438 111.954 114.554 -0.270 0.000 3.109 146 T HA 0.227 4.577 4.350 0.000 0.000 0.311 146 T C 0.896 175.547 174.700 -0.082 0.000 1.011 146 T CA 0.039 62.042 62.100 -0.161 0.000 1.026 146 T CB 1.017 69.807 68.868 -0.129 0.000 1.047 146 T HN 0.269 nan 8.240 nan 0.000 0.448 147 S N 3.903 119.573 115.700 -0.051 0.000 2.447 147 S HA -0.032 4.438 4.470 0.000 0.000 0.233 147 S C 1.127 175.715 174.600 -0.020 0.000 1.006 147 S CA 0.610 58.788 58.200 -0.037 0.000 0.957 147 S CB -0.232 62.949 63.200 -0.032 0.000 0.773 147 S HN 0.726 nan 8.310 nan 0.000 0.507 148 N N 1.608 120.309 118.700 0.002 0.000 2.389 148 N HA 0.238 4.978 4.740 0.000 0.000 0.237 148 N C -0.411 175.120 175.510 0.035 0.000 1.148 148 N CA -0.091 52.973 53.050 0.024 0.000 0.854 148 N CB 0.124 38.639 38.487 0.046 0.000 1.115 148 N HN 0.412 nan 8.380 nan 0.000 0.492 149 L N 1.192 122.416 121.223 0.003 0.000 2.380 149 L HA 0.203 4.543 4.340 0.000 0.000 0.273 149 L C 0.107 176.967 176.870 -0.017 0.000 1.138 149 L CA 0.129 54.964 54.840 -0.009 0.000 0.832 149 L CB 0.486 42.509 42.059 -0.060 0.000 1.124 149 L HN -0.031 nan 8.230 nan 0.000 0.454 150 R N 5.655 126.152 120.500 -0.005 0.000 2.686 150 R HA 0.667 5.007 4.340 0.000 0.000 0.286 150 R C -1.335 174.926 176.300 -0.064 0.000 0.969 150 R CA -0.880 55.204 56.100 -0.026 0.000 0.898 150 R CB 2.207 32.513 30.300 0.009 0.000 1.183 150 R HN 0.710 nan 8.270 nan 0.000 0.456 151 I N 0.612 121.101 120.570 -0.135 0.000 2.722 151 I HA 0.673 4.843 4.170 0.000 0.000 0.295 151 I C -0.882 175.157 176.117 -0.130 0.000 1.161 151 I CA -0.325 60.820 61.300 -0.258 0.000 1.032 151 I CB 2.352 39.966 38.000 -0.644 0.000 1.244 151 I HN 0.771 nan 8.210 nan 0.000 0.421 152 G N 4.922 113.765 108.800 0.072 0.000 2.687 152 G HA2 0.739 4.699 3.960 0.000 0.000 0.291 152 G HA3 0.739 4.699 3.960 0.000 0.000 0.291 152 G C -1.818 173.317 174.900 0.392 0.000 1.420 152 G CA -0.560 44.763 45.100 0.371 0.000 0.796 152 G HN 0.762 nan 8.290 nan 0.000 0.485 153 F N -1.809 118.144 119.950 0.004 0.000 2.713 153 F HA 0.870 5.398 4.527 0.000 0.000 0.311 153 F C -0.199 175.460 175.800 -0.235 0.000 1.141 153 F CA -0.512 57.256 58.000 -0.387 0.000 0.939 153 F CB 1.434 40.455 39.000 0.035 0.000 1.325 153 F HN 1.086 nan 8.300 nan 0.000 0.453 154 G N 0.070 108.830 108.800 -0.066 0.000 2.725 154 G HA2 0.874 4.834 3.960 0.000 0.000 0.288 154 G HA3 0.874 4.834 3.960 0.000 0.000 0.288 154 G C -2.255 172.872 174.900 0.377 0.000 1.399 154 G CA -0.595 44.626 45.100 0.201 0.000 0.859 154 G HN 1.346 nan 8.290 nan 0.000 0.479 155 A N -0.793 122.258 122.820 0.385 0.000 2.469 155 A HA 0.967 5.287 4.320 0.000 0.000 0.299 155 A C -1.139 176.841 177.584 0.659 0.000 1.098 155 A CA -0.736 51.539 52.037 0.396 0.000 0.737 155 A CB 1.420 20.638 19.000 0.363 0.000 1.312 155 A HN 1.851 nan 8.150 nan 0.000 0.414 156 F N -0.751 119.406 119.950 0.346 0.000 2.626 156 F HA 0.792 5.319 4.527 0.000 0.000 0.311 156 F C -0.476 175.244 175.800 -0.134 0.000 1.088 156 F CA -0.797 57.328 58.000 0.207 0.000 0.949 156 F CB 0.851 40.025 39.000 0.290 0.000 1.322 156 F HN 0.346 nan 8.300 nan 0.000 0.461 157 V N -0.713 119.141 119.914 -0.100 0.000 4.213 157 V HA 0.438 4.558 4.120 0.000 0.000 0.179 157 V C -0.920 175.285 176.094 0.185 0.000 1.148 157 V CA 0.583 62.822 62.300 -0.102 0.000 1.346 157 V CB 0.644 32.244 31.823 -0.371 0.000 1.703 157 V HN 0.895 nan 8.190 nan 0.000 0.525 158 D N -1.319 119.149 120.400 0.114 0.000 2.738 158 D HA 0.261 4.901 4.640 0.000 0.000 0.308 158 D C -1.486 174.900 176.300 0.143 0.000 1.311 158 D CA -0.622 53.475 54.000 0.161 0.000 0.799 158 D CB 1.454 42.313 40.800 0.100 0.000 1.332 158 D HN 0.082 nan 8.370 nan 0.000 0.441 159 K N 1.662 122.122 120.400 0.100 0.000 2.402 159 K HA 0.230 4.550 4.320 0.000 0.000 0.285 159 K C -1.953 174.771 176.600 0.208 0.000 1.054 159 K CA -1.069 55.297 56.287 0.131 0.000 1.001 159 K CB 0.506 33.045 32.500 0.065 0.000 0.946 159 K HN 0.101 nan 8.250 nan 0.000 0.473 160 P HA 0.007 nan 4.420 nan 0.000 0.249 160 P C -0.845 176.527 177.300 0.120 0.000 1.737 160 P CA 0.105 63.297 63.100 0.152 0.000 1.128 160 P CB 0.220 32.011 31.700 0.152 0.000 1.942 161 V N 1.380 121.380 119.914 0.142 0.000 3.048 161 V HA 0.365 4.485 4.120 0.000 0.000 0.303 161 V C -0.435 175.644 176.094 -0.025 0.000 1.214 161 V CA -0.773 61.562 62.300 0.058 0.000 0.984 161 V CB 2.399 34.251 31.823 0.049 0.000 1.054 161 V HN 0.283 nan 8.190 nan 0.000 0.430 162 S N 6.164 121.815 115.700 -0.082 0.000 2.560 162 S HA 0.348 4.818 4.470 0.000 0.000 0.284 162 S C -1.359 173.058 174.600 -0.305 0.000 1.327 162 S CA -0.016 58.090 58.200 -0.157 0.000 1.055 162 S CB 1.160 64.299 63.200 -0.102 0.000 0.868 162 S HN 0.824 nan 8.310 nan 0.000 0.506 163 P HA 0.088 nan 4.420 nan 0.000 0.255 163 P C 0.421 177.554 177.300 -0.278 0.000 1.248 163 P CA 0.423 63.335 63.100 -0.314 0.000 0.807 163 P CB -0.117 31.424 31.700 -0.265 0.000 1.150 164 Y N -0.263 120.001 120.300 -0.060 0.000 2.181 164 Y HA -0.002 4.548 4.550 0.000 0.000 0.288 164 Y C 1.922 177.739 175.900 -0.138 0.000 1.146 164 Y CA 0.147 58.216 58.100 -0.051 0.000 1.164 164 Y CB -0.420 38.061 38.460 0.034 0.000 0.982 164 Y HN -0.055 nan 8.280 nan 0.000 0.515 165 M N 0.174 119.787 119.600 0.021 0.000 2.277 165 M HA 0.236 4.716 4.480 0.000 0.000 0.350 165 M C -1.440 174.794 176.300 -0.110 0.000 1.180 165 M CA -0.674 54.621 55.300 -0.008 0.000 1.103 165 M CB 0.689 33.333 32.600 0.074 0.000 1.577 165 M HN 0.045 nan 8.290 nan 0.000 0.459 166 Y N 5.250 125.583 120.300 0.054 0.000 2.436 166 Y HA 0.157 4.707 4.550 0.000 0.000 0.336 166 Y C 0.996 176.908 175.900 0.019 0.000 1.049 166 Y CA -0.094 58.025 58.100 0.031 0.000 1.294 166 Y CB 0.096 38.573 38.460 0.028 0.000 1.179 166 Y HN 0.633 nan 8.280 nan 0.000 0.520 167 I N -0.332 120.316 120.570 0.130 0.000 3.974 167 I HA 0.405 4.575 4.170 0.000 0.000 0.334 167 I C -0.213 175.934 176.117 0.050 0.000 1.437 167 I CA -0.185 61.155 61.300 0.067 0.000 1.113 167 I CB 0.123 38.139 38.000 0.026 0.000 1.063 167 I HN 0.391 nan 8.210 nan 0.000 0.400 168 S N 0.487 116.232 115.700 0.074 0.000 2.547 168 S HA 0.660 5.130 4.470 0.000 0.000 0.270 168 S C -2.967 171.651 174.600 0.031 0.000 1.150 168 S CA -0.902 57.317 58.200 0.033 0.000 0.850 168 S CB 1.474 64.696 63.200 0.036 0.000 1.118 168 S HN 0.051 nan 8.310 nan 0.000 0.461 169 P HA 0.365 nan 4.420 nan 0.000 0.274 169 P C -2.108 175.112 177.300 -0.134 0.000 1.260 169 P CA -1.177 61.877 63.100 -0.076 0.000 0.793 169 P CB -0.633 31.007 31.700 -0.101 0.000 1.048 170 P HA -0.183 nan 4.420 nan 0.000 0.216 170 P C 1.247 178.449 177.300 -0.163 0.000 1.150 170 P CA 1.589 64.624 63.100 -0.109 0.000 0.843 170 P CB -0.074 31.574 31.700 -0.087 0.000 0.787 171 E N -0.360 119.655 120.200 -0.307 0.000 2.160 171 E HA -0.147 4.203 4.350 0.000 0.000 0.195 171 E C 2.067 178.468 176.600 -0.331 0.000 0.991 171 E CA 1.410 57.558 56.400 -0.420 0.000 0.810 171 E CB -1.019 28.132 29.700 -0.915 0.000 0.742 171 E HN 0.200 nan 8.360 nan 0.000 0.466 172 A N 0.237 122.884 122.820 -0.288 0.000 2.121 172 A HA -0.096 4.224 4.320 0.000 0.000 0.218 172 A C 1.997 179.580 177.584 -0.002 0.000 1.154 172 A CA 0.764 52.745 52.037 -0.094 0.000 0.679 172 A CB -0.441 18.541 19.000 -0.030 0.000 0.795 172 A HN 0.195 nan 8.150 nan 0.000 0.458 173 L N -0.879 120.337 121.223 -0.013 0.000 2.072 173 L HA -0.107 4.233 4.340 0.000 0.000 0.205 173 L C 2.438 179.333 176.870 0.042 0.000 1.079 173 L CA 1.068 55.926 54.840 0.031 0.000 0.752 173 L CB -0.344 41.724 42.059 0.016 0.000 0.906 173 L HN 0.279 nan 8.230 nan 0.000 0.436 174 E N -0.343 119.867 120.200 0.016 0.000 2.230 174 E HA -0.057 4.293 4.350 0.000 0.000 0.192 174 E C 0.289 176.921 176.600 0.053 0.000 0.987 174 E CA 0.480 56.900 56.400 0.033 0.000 0.841 174 E CB -0.056 29.652 29.700 0.014 0.000 0.783 174 E HN 0.233 nan 8.360 nan 0.000 0.481 175 N N 0.065 118.793 118.700 0.047 0.000 2.690 175 N HA 0.155 4.895 4.740 0.000 0.000 0.255 175 N C -2.482 173.068 175.510 0.067 0.000 1.195 175 N CA -1.890 51.204 53.050 0.073 0.000 0.790 175 N CB 1.324 39.872 38.487 0.103 0.000 1.216 175 N HN -0.295 nan 8.380 nan 0.000 0.528 176 P HA -0.011 nan 4.420 nan 0.000 0.226 176 P C 0.309 177.541 177.300 -0.114 0.000 1.146 176 P CA 0.854 63.964 63.100 0.016 0.000 0.773 176 P CB 0.151 31.911 31.700 0.100 0.000 0.772 177 c N -3.282 115.277 118.600 -0.068 0.000 2.693 177 c HA 0.161 4.731 4.570 0.000 0.000 0.286 177 c C 2.149 176.200 174.090 -0.065 0.000 1.277 177 c CA -0.615 55.632 56.329 -0.137 0.000 1.705 177 c CB -2.407 40.042 42.510 -0.103 0.000 1.879 177 c HN 0.258 nan 8.230 nan 0.000 0.607 178 Y N 3.654 123.876 120.300 -0.129 0.000 2.114 178 Y HA -0.253 4.297 4.550 0.000 0.000 0.282 178 Y C 2.214 178.055 175.900 -0.099 0.000 1.165 178 Y CA 2.454 60.500 58.100 -0.090 0.000 1.148 178 Y CB -0.183 38.234 38.460 -0.071 0.000 0.972 178 Y HN 0.486 nan 8.280 nan 0.000 0.504 179 D N -0.512 119.832 120.400 -0.095 0.000 2.371 179 D HA -0.166 4.474 4.640 0.000 0.000 0.221 179 D C 1.305 177.497 176.300 -0.180 0.000 0.986 179 D CA 1.077 54.979 54.000 -0.162 0.000 0.899 179 D CB -0.606 40.136 40.800 -0.097 0.000 0.902 179 D HN 0.512 nan 8.370 nan 0.000 0.530 180 M N -0.201 119.292 119.600 -0.178 0.000 2.383 180 M HA 0.160 4.640 4.480 0.000 0.000 0.247 180 M C -0.020 176.205 176.300 -0.125 0.000 1.117 180 M CA -0.158 55.061 55.300 -0.135 0.000 0.995 180 M CB 0.172 32.695 32.600 -0.127 0.000 1.480 180 M HN -0.212 nan 8.290 nan 0.000 0.485 181 K N 1.184 121.472 120.400 -0.186 0.000 3.069 181 K HA -0.171 4.149 4.320 0.000 0.000 0.267 181 K C 0.155 176.697 176.600 -0.097 0.000 1.082 181 K CA 1.160 57.342 56.287 -0.174 0.000 0.782 181 K CB -2.369 30.048 32.500 -0.137 0.000 1.230 181 K HN 0.645 nan 8.250 nan 0.000 0.488 182 T N -3.867 110.644 114.554 -0.073 0.000 2.742 182 T HA 0.575 4.925 4.350 0.000 0.000 0.282 182 T C -0.119 174.584 174.700 0.005 0.000 1.025 182 T CA -0.668 61.421 62.100 -0.018 0.000 1.020 182 T CB 2.547 71.423 68.868 0.012 0.000 1.317 182 T HN -0.017 nan 8.240 nan 0.000 0.538 183 T N 0.830 115.405 114.554 0.035 0.000 2.885 183 T HA 0.748 5.098 4.350 0.000 0.000 0.285 183 T C -0.245 174.500 174.700 0.074 0.000 1.019 183 T CA -0.614 61.519 62.100 0.054 0.000 1.010 183 T CB 0.543 69.444 68.868 0.055 0.000 1.022 183 T HN 1.262 nan 8.240 nan 0.000 0.466 184 c N 1.160 119.808 118.600 0.081 0.000 3.321 184 c HA 0.753 5.323 4.570 0.000 0.000 0.329 184 c C -0.576 173.582 174.090 0.112 0.000 1.394 184 c CA -1.434 54.961 56.329 0.110 0.000 1.291 184 c CB -0.281 42.317 42.510 0.146 0.000 1.606 184 c HN 0.904 nan 8.230 nan 0.000 0.463 185 L N 1.782 123.087 121.223 0.137 0.000 2.473 185 L HA 0.371 4.711 4.340 0.000 0.000 0.268 185 L C -1.939 175.038 176.870 0.179 0.000 1.215 185 L CA -1.067 53.864 54.840 0.152 0.000 0.823 185 L CB 0.305 42.475 42.059 0.184 0.000 1.099 185 L HN 0.483 nan 8.230 nan 0.000 0.483 186 P HA -0.029 nan 4.420 nan 0.000 0.267 186 P C -0.373 177.113 177.300 0.309 0.000 1.200 186 P CA 0.011 63.231 63.100 0.200 0.000 0.772 186 P CB 0.466 32.266 31.700 0.166 0.000 0.855 187 M N 4.062 123.810 119.600 0.246 0.000 2.245 187 M HA 0.424 4.904 4.480 0.000 0.000 0.330 187 M C -0.778 175.735 176.300 0.354 0.000 1.098 187 M CA 0.537 55.962 55.300 0.209 0.000 1.172 187 M CB -0.104 32.584 32.600 0.148 0.000 1.467 187 M HN 0.344 nan 8.290 nan 0.000 0.454 188 F N 0.748 120.812 119.950 0.190 0.000 2.693 188 F HA 0.676 5.203 4.527 0.000 0.000 0.309 188 F C 0.075 176.036 175.800 0.268 0.000 1.129 188 F CA -0.617 57.524 58.000 0.235 0.000 0.948 188 F CB 0.310 39.475 39.000 0.275 0.000 1.315 188 F HN 0.552 nan 8.300 nan 0.000 0.447 189 G N 0.235 109.300 108.800 0.443 0.000 2.551 189 G HA2 0.132 4.092 3.960 0.000 0.000 0.214 189 G HA3 0.132 4.092 3.960 0.000 0.000 0.214 189 G C -1.144 174.101 174.900 0.575 0.000 1.250 189 G CA 1.192 46.541 45.100 0.416 0.000 0.825 189 G HN 0.881 nan 8.290 nan 0.000 0.549 190 Y N 0.471 121.088 120.300 0.528 0.000 2.361 190 Y HA 0.636 5.186 4.550 0.000 0.000 0.328 190 Y C -0.966 175.132 175.900 0.329 0.000 1.044 190 Y CA -1.526 56.864 58.100 0.484 0.000 1.085 190 Y CB 1.364 40.036 38.460 0.355 0.000 1.194 190 Y HN -0.021 nan 8.280 nan 0.000 0.438 191 K N 4.662 124.932 120.400 -0.216 0.000 2.265 191 K HA 0.213 4.533 4.320 0.000 0.000 0.267 191 K C -1.387 174.773 176.600 -0.733 0.000 0.994 191 K CA -0.990 54.884 56.287 -0.688 0.000 0.860 191 K CB 0.703 32.764 32.500 -0.731 0.000 1.099 191 K HN 0.742 nan 8.250 nan 0.000 0.448 192 H N 2.690 121.274 119.070 -0.810 0.000 2.742 192 H HA 0.142 4.698 4.556 0.000 0.000 0.302 192 H C 0.184 175.307 175.328 -0.340 0.000 1.069 192 H CA -0.110 55.696 56.048 -0.404 0.000 1.446 192 H CB 0.655 30.285 29.762 -0.219 0.000 1.462 192 H HN 0.337 nan 8.280 nan 0.000 0.499 193 V N 4.665 124.108 119.914 -0.784 0.000 2.806 193 V HA 0.135 4.255 4.120 0.000 0.000 0.239 193 V C -0.277 175.300 176.094 -0.862 0.000 1.113 193 V CA 0.111 61.911 62.300 -0.834 0.000 1.137 193 V CB 0.110 31.307 31.823 -1.044 0.000 0.865 193 V HN 0.523 nan 8.190 nan 0.000 0.482 194 L N 0.588 121.265 121.223 -0.909 0.000 2.441 194 L HA 0.563 4.903 4.340 0.000 0.000 0.270 194 L C -0.122 176.707 176.870 -0.068 0.000 0.973 194 L CA 0.099 54.681 54.840 -0.431 0.000 0.842 194 L CB 1.502 43.421 42.059 -0.233 0.000 1.239 194 L HN 0.074 nan 8.230 nan 0.000 0.406 195 T N 4.864 119.439 114.554 0.035 0.000 2.932 195 T HA 0.272 4.622 4.350 0.000 0.000 0.312 195 T C 0.561 175.346 174.700 0.142 0.000 1.071 195 T CA -0.199 62.038 62.100 0.228 0.000 1.128 195 T CB 0.192 69.149 68.868 0.148 0.000 0.984 195 T HN 0.465 nan 8.240 nan 0.000 0.549 196 L N 2.879 124.148 121.223 0.078 0.000 2.667 196 L HA 0.114 4.454 4.340 0.000 0.000 0.278 196 L C 0.988 177.871 176.870 0.021 0.000 1.217 196 L CA 0.417 55.269 54.840 0.019 0.000 0.935 196 L CB -0.234 41.766 42.059 -0.098 0.000 1.193 196 L HN 0.669 nan 8.230 nan 0.000 0.493 197 T N 0.388 114.957 114.554 0.026 0.000 2.896 197 T HA 0.259 4.609 4.350 0.000 0.000 0.297 197 T C 0.180 174.877 174.700 -0.005 0.000 1.108 197 T CA -0.766 61.349 62.100 0.024 0.000 1.004 197 T CB 1.465 70.367 68.868 0.056 0.000 1.159 197 T HN 0.683 nan 8.240 nan 0.000 0.499 198 D N 1.937 122.337 120.400 -0.001 0.000 2.328 198 D HA 0.044 4.684 4.640 0.000 0.000 0.221 198 D C 0.277 176.573 176.300 -0.006 0.000 1.072 198 D CA 0.035 54.027 54.000 -0.014 0.000 0.850 198 D CB 0.074 40.870 40.800 -0.007 0.000 0.922 198 D HN 0.548 nan 8.370 nan 0.000 0.516 199 Q N 0.839 120.649 119.800 0.018 0.000 2.681 199 Q HA 0.216 4.556 4.340 0.000 0.000 0.222 199 Q C 0.949 176.988 176.000 0.064 0.000 1.258 199 Q CA -0.349 55.475 55.803 0.036 0.000 1.014 199 Q CB 1.637 30.404 28.738 0.048 0.000 1.384 199 Q HN 0.002 nan 8.270 nan 0.000 0.570 200 V N 0.995 120.928 119.914 0.032 0.000 2.343 200 V HA -0.290 3.830 4.120 0.000 0.000 0.247 200 V C 2.409 178.569 176.094 0.110 0.000 1.051 200 V CA 2.572 64.901 62.300 0.048 0.000 1.036 200 V CB -0.659 31.156 31.823 -0.014 0.000 0.654 200 V HN 0.825 nan 8.190 nan 0.000 0.451 201 T N -0.883 113.709 114.554 0.064 0.000 2.759 201 T HA -0.302 4.048 4.350 0.000 0.000 0.269 201 T C 1.951 176.689 174.700 0.063 0.000 1.042 201 T CA 1.760 63.891 62.100 0.051 0.000 1.140 201 T CB -0.385 68.499 68.868 0.026 0.000 0.864 201 T HN 0.467 nan 8.240 nan 0.000 0.455 202 R N -0.229 120.321 120.500 0.082 0.000 2.073 202 R HA 0.022 4.362 4.340 0.000 0.000 0.229 202 R C 2.289 178.660 176.300 0.118 0.000 1.120 202 R CA 1.152 57.300 56.100 0.080 0.000 0.967 202 R CB -0.549 29.797 30.300 0.078 0.000 0.862 202 R HN 0.456 nan 8.270 nan 0.000 0.436 203 F N 2.274 122.241 119.950 0.028 0.000 2.120 203 F HA -0.252 4.275 4.527 0.000 0.000 0.300 203 F C 1.675 177.466 175.800 -0.015 0.000 1.095 203 F CA 1.855 59.888 58.000 0.055 0.000 1.249 203 F CB -0.254 38.769 39.000 0.040 0.000 0.995 203 F HN 0.105 nan 8.300 nan 0.000 0.480 204 N N 0.678 119.407 118.700 0.047 0.000 2.188 204 N HA -0.150 4.590 4.740 0.000 0.000 0.184 204 N C 1.720 177.128 175.510 -0.170 0.000 1.018 204 N CA 1.587 54.574 53.050 -0.105 0.000 0.858 204 N CB -0.470 38.019 38.487 0.003 0.000 0.989 204 N HN 0.535 nan 8.380 nan 0.000 0.426 205 E N 0.819 120.964 120.200 -0.091 0.000 2.051 205 E HA -0.123 4.227 4.350 0.000 0.000 0.192 205 E C 1.603 178.140 176.600 -0.105 0.000 0.991 205 E CA 0.750 57.104 56.400 -0.078 0.000 0.799 205 E CB 0.074 29.756 29.700 -0.030 0.000 0.748 205 E HN 0.296 nan 8.360 nan 0.000 0.449 206 E N 0.487 120.626 120.200 -0.102 0.000 2.077 206 E HA -0.143 4.207 4.350 0.000 0.000 0.193 206 E C 2.349 178.833 176.600 -0.194 0.000 0.989 206 E CA 0.711 57.084 56.400 -0.046 0.000 0.800 206 E CB -0.286 29.499 29.700 0.142 0.000 0.746 206 E HN 0.124 nan 8.360 nan 0.000 0.452 207 V N 1.641 121.234 119.914 -0.535 0.000 2.332 207 V HA -0.248 3.872 4.120 0.000 0.000 0.248 207 V C 2.224 178.090 176.094 -0.380 0.000 1.055 207 V CA 1.774 63.635 62.300 -0.733 0.000 1.038 207 V CB -0.382 30.899 31.823 -0.904 0.000 0.651 207 V HN 0.215 nan 8.190 nan 0.000 0.450 208 K N -0.273 119.966 120.400 -0.268 0.000 2.288 208 K HA -0.091 4.229 4.320 0.000 0.000 0.201 208 K C 2.073 178.609 176.600 -0.107 0.000 1.048 208 K CA 0.795 56.980 56.287 -0.170 0.000 0.956 208 K CB -0.101 32.321 32.500 -0.130 0.000 0.746 208 K HN 0.431 nan 8.250 nan 0.000 0.461 209 K N 0.539 120.883 120.400 -0.093 0.000 2.366 209 K HA -0.017 4.303 4.320 0.000 0.000 0.198 209 K C 0.396 176.978 176.600 -0.031 0.000 1.044 209 K CA 0.449 56.709 56.287 -0.045 0.000 0.973 209 K CB 0.220 32.704 32.500 -0.026 0.000 0.767 209 K HN 0.079 nan 8.250 nan 0.000 0.475 210 Q N 1.170 120.938 119.800 -0.053 0.000 2.364 210 Q HA 0.051 4.391 4.340 0.000 0.000 0.267 210 Q C 0.163 176.157 176.000 -0.010 0.000 0.999 210 Q CA 0.326 56.117 55.803 -0.021 0.000 0.886 210 Q CB 1.388 30.094 28.738 -0.053 0.000 1.243 210 Q HN 0.176 nan 8.270 nan 0.000 0.415 211 S N -0.908 114.807 115.700 0.026 0.000 2.661 211 S HA 0.708 5.178 4.470 0.000 0.000 0.285 211 S C -0.064 174.577 174.600 0.068 0.000 1.138 211 S CA -0.845 57.377 58.200 0.038 0.000 0.855 211 S CB 1.047 64.275 63.200 0.048 0.000 1.136 211 S HN 0.442 nan 8.310 nan 0.000 0.484 212 V N -0.623 119.332 119.914 0.069 0.000 3.083 212 V HA 0.795 4.915 4.120 0.000 0.000 0.306 212 V C 0.530 176.720 176.094 0.160 0.000 1.077 212 V CA -0.168 62.187 62.300 0.091 0.000 1.073 212 V CB 0.969 32.828 31.823 0.060 0.000 1.081 212 V HN 1.067 nan 8.190 nan 0.000 0.474 213 S N 1.097 116.897 115.700 0.167 0.000 2.841 213 S HA 0.752 5.222 4.470 0.000 0.000 0.274 213 S C -0.314 174.411 174.600 0.209 0.000 1.044 213 S CA -0.884 57.425 58.200 0.182 0.000 0.952 213 S CB 1.370 64.668 63.200 0.162 0.000 1.331 213 S HN 1.107 nan 8.310 nan 0.000 0.610 214 R N 0.455 121.054 120.500 0.164 0.000 2.579 214 R HA 0.381 4.721 4.340 0.000 0.000 0.260 214 R C -1.586 174.845 176.300 0.218 0.000 1.103 214 R CA -0.357 55.850 56.100 0.178 0.000 0.942 214 R CB 0.927 31.236 30.300 0.014 0.000 1.251 214 R HN 0.992 nan 8.270 nan 0.000 0.450 215 N N 0.580 119.421 118.700 0.235 0.000 3.229 215 N HA 0.354 5.094 4.740 0.000 0.000 0.315 215 N C 0.016 175.622 175.510 0.160 0.000 1.520 215 N CA -1.034 52.131 53.050 0.192 0.000 0.769 215 N CB 1.618 40.180 38.487 0.125 0.000 1.766 215 N HN 0.507 nan 8.380 nan 0.000 0.618 216 R N -0.783 119.664 120.500 -0.088 0.000 2.123 216 R HA 0.057 4.397 4.340 0.000 0.000 0.209 216 R C -0.648 175.681 176.300 0.049 0.000 1.078 216 R CA 0.745 56.752 56.100 -0.154 0.000 1.028 216 R CB -0.153 29.876 30.300 -0.450 0.000 0.939 216 R HN 0.822 nan 8.270 nan 0.000 0.463 217 D N -0.639 119.826 120.400 0.108 0.000 2.185 217 D HA 0.184 4.824 4.640 0.000 0.000 0.247 217 D C 0.420 176.772 176.300 0.086 0.000 1.027 217 D CA -0.100 53.978 54.000 0.129 0.000 0.861 217 D CB 1.823 42.759 40.800 0.226 0.000 1.202 217 D HN 0.114 nan 8.370 nan 0.000 0.453 218 A N 2.482 125.328 122.820 0.043 0.000 1.883 218 A HA 0.017 4.337 4.320 0.000 0.000 0.217 218 A C -1.405 176.142 177.584 -0.062 0.000 1.186 218 A CA 0.860 52.903 52.037 0.011 0.000 0.624 218 A CB -1.734 17.270 19.000 0.006 0.000 0.822 218 A HN 0.595 nan 8.150 nan 0.000 0.444 219 P HA 0.281 nan 4.420 nan 0.000 0.271 219 P C -0.273 176.766 177.300 -0.436 0.000 1.216 219 P CA 0.165 62.994 63.100 -0.451 0.000 0.771 219 P CB 0.751 31.922 31.700 -0.882 0.000 0.864 220 E N 1.190 121.261 120.200 -0.214 0.000 2.281 220 E HA 0.424 4.774 4.350 0.000 0.000 0.257 220 E C 0.938 177.576 176.600 0.063 0.000 0.971 220 E CA -0.900 55.528 56.400 0.047 0.000 0.839 220 E CB 0.867 30.717 29.700 0.249 0.000 1.238 220 E HN 0.448 nan 8.360 nan 0.000 0.412 221 G N -0.153 108.786 108.800 0.231 0.000 3.591 221 G HA2 0.170 4.130 3.960 0.000 0.000 0.282 221 G HA3 0.170 4.130 3.960 0.000 0.000 0.282 221 G C 0.980 175.904 174.900 0.040 0.000 1.238 221 G CA 0.227 45.487 45.100 0.267 0.000 0.993 221 G HN 0.470 nan 8.290 nan 0.000 0.542 222 G N 0.657 109.296 108.800 -0.267 0.000 2.462 222 G HA2 -0.199 3.761 3.960 0.000 0.000 0.220 222 G HA3 -0.199 3.761 3.960 0.000 0.000 0.220 222 G C 1.340 176.157 174.900 -0.138 0.000 1.121 222 G CA 0.457 45.096 45.100 -0.768 0.000 0.758 222 G HN 0.354 nan 8.290 nan 0.000 0.559 223 F N 1.456 121.258 119.950 -0.246 0.000 2.259 223 F HA 0.066 4.593 4.527 0.000 0.000 0.298 223 F C 2.228 177.924 175.800 -0.174 0.000 1.088 223 F CA 0.176 58.038 58.000 -0.230 0.000 1.358 223 F CB -0.456 38.452 39.000 -0.154 0.000 1.040 223 F HN 0.094 nan 8.300 nan 0.000 0.505 224 D N 0.138 120.600 120.400 0.103 0.000 2.104 224 D HA -0.161 4.479 4.640 0.000 0.000 0.194 224 D C 2.390 178.488 176.300 -0.337 0.000 0.994 224 D CA 1.528 55.472 54.000 -0.093 0.000 0.830 224 D CB -0.455 40.378 40.800 0.054 0.000 0.959 224 D HN 0.194 nan 8.370 nan 0.000 0.452 225 A N 0.573 123.212 122.820 -0.301 0.000 1.902 225 A HA -0.134 4.186 4.320 0.000 0.000 0.217 225 A C 2.416 179.729 177.584 -0.452 0.000 1.181 225 A CA 0.894 52.583 52.037 -0.580 0.000 0.623 225 A CB -0.714 18.142 19.000 -0.240 0.000 0.818 225 A HN 0.210 nan 8.150 nan 0.000 0.443 226 I N -1.326 119.082 120.570 -0.270 0.000 2.208 226 I HA -0.295 3.875 4.170 0.000 0.000 0.245 226 I C 2.664 178.622 176.117 -0.265 0.000 1.097 226 I CA 1.965 63.114 61.300 -0.251 0.000 1.363 226 I CB -0.243 37.516 38.000 -0.401 0.000 1.051 226 I HN 0.441 nan 8.210 nan 0.000 0.413 227 M N 0.407 119.836 119.600 -0.286 0.000 2.086 227 M HA -0.210 4.270 4.480 0.000 0.000 0.261 227 M C 2.232 178.382 176.300 -0.250 0.000 1.067 227 M CA 1.869 57.020 55.300 -0.249 0.000 1.116 227 M CB -0.446 32.026 32.600 -0.213 0.000 1.348 227 M HN 0.066 nan 8.290 nan 0.000 0.407 228 Q N -0.194 119.398 119.800 -0.347 0.000 2.123 228 Q HA 0.047 4.387 4.340 0.000 0.000 0.199 228 Q C 2.211 178.092 176.000 -0.199 0.000 0.966 228 Q CA 1.682 57.317 55.803 -0.280 0.000 0.845 228 Q CB -0.862 27.679 28.738 -0.328 0.000 0.907 228 Q HN 0.686 nan 8.270 nan 0.000 0.439 229 A N 0.369 123.029 122.820 -0.266 0.000 2.019 229 A HA -0.126 4.194 4.320 0.000 0.000 0.219 229 A C 2.235 179.842 177.584 0.040 0.000 1.164 229 A CA 1.790 53.747 52.037 -0.133 0.000 0.644 229 A CB -0.491 18.502 19.000 -0.012 0.000 0.805 229 A HN 0.343 nan 8.150 nan 0.000 0.449 230 T N -0.603 113.910 114.554 -0.068 0.000 2.809 230 T HA -0.032 4.318 4.350 0.000 0.000 0.260 230 T C 1.772 176.400 174.700 -0.121 0.000 1.039 230 T CA 1.752 63.770 62.100 -0.136 0.000 1.141 230 T CB -0.310 68.435 68.868 -0.205 0.000 0.869 230 T HN 0.644 nan 8.240 nan 0.000 0.437 231 V N -1.552 118.298 119.914 -0.108 0.000 3.647 231 V HA 0.326 4.446 4.120 0.000 0.000 0.279 231 V C 0.649 176.700 176.094 -0.071 0.000 1.314 231 V CA -0.488 61.750 62.300 -0.102 0.000 1.125 231 V CB -1.004 30.748 31.823 -0.117 0.000 0.907 231 V HN 0.329 nan 8.190 nan 0.000 0.434 232 c N 2.624 121.195 118.600 -0.048 0.000 2.136 232 c HA 0.430 5.000 4.570 0.000 0.000 0.381 232 c C 1.437 175.508 174.090 -0.031 0.000 1.039 232 c CA -0.575 55.723 56.329 -0.052 0.000 1.491 232 c CB -1.180 41.291 42.510 -0.066 0.000 1.663 232 c HN 0.534 nan 8.230 nan 0.000 0.470 233 D N 1.014 121.419 120.400 0.007 0.000 2.084 233 D HA -0.161 4.479 4.640 0.000 0.000 0.194 233 D C 1.976 178.270 176.300 -0.011 0.000 0.990 233 D CA 1.353 55.396 54.000 0.071 0.000 0.826 233 D CB -0.032 40.791 40.800 0.039 0.000 0.971 233 D HN 0.691 nan 8.370 nan 0.000 0.453 234 E N 0.248 120.427 120.200 -0.034 0.000 2.150 234 E HA -0.145 4.205 4.350 0.000 0.000 0.193 234 E C 1.779 178.327 176.600 -0.086 0.000 0.985 234 E CA 0.680 57.053 56.400 -0.044 0.000 0.814 234 E CB 0.288 29.974 29.700 -0.023 0.000 0.752 234 E HN -0.001 nan 8.360 nan 0.000 0.466 235 K N 0.557 120.880 120.400 -0.128 0.000 2.025 235 K HA -0.102 4.218 4.320 0.000 0.000 0.207 235 K C 2.116 178.479 176.600 -0.395 0.000 1.049 235 K CA 0.776 56.941 56.287 -0.203 0.000 0.933 235 K CB -0.197 32.167 32.500 -0.227 0.000 0.714 235 K HN 0.243 nan 8.250 nan 0.000 0.438 236 I N -0.302 119.954 120.570 -0.523 0.000 2.333 236 I HA -0.032 4.138 4.170 0.000 0.000 0.246 236 I C 1.141 176.928 176.117 -0.550 0.000 1.106 236 I CA 1.246 62.108 61.300 -0.731 0.000 1.411 236 I CB -1.213 36.159 38.000 -1.046 0.000 1.082 236 I HN 0.392 nan 8.210 nan 0.000 0.420 237 G N 0.883 109.420 108.800 -0.439 0.000 2.356 237 G HA2 -0.217 3.743 3.960 0.000 0.000 0.233 237 G HA3 -0.217 3.743 3.960 0.000 0.000 0.233 237 G C -0.529 174.242 174.900 -0.215 0.000 1.105 237 G CA -0.527 44.431 45.100 -0.236 0.000 0.861 237 G HN 0.254 nan 8.290 nan 0.000 0.493 238 W N 0.227 121.463 121.300 -0.107 0.000 2.210 238 W HA 0.611 5.271 4.660 0.000 0.000 0.330 238 W C 1.200 177.710 176.519 -0.014 0.000 1.334 238 W CA -0.608 56.668 57.345 -0.115 0.000 1.227 238 W CB 0.521 29.729 29.460 -0.420 0.000 1.178 238 W HN 0.226 nan 8.180 nan 0.000 0.560 239 R N 2.442 123.148 120.500 0.344 0.000 2.459 239 R HA 0.156 4.496 4.340 0.000 0.000 0.281 239 R C 1.138 177.632 176.300 0.323 0.000 1.050 239 R CA -0.856 55.395 56.100 0.251 0.000 1.055 239 R CB 0.692 31.101 30.300 0.182 0.000 1.045 239 R HN 0.510 nan 8.270 nan 0.000 0.495 240 N N 1.350 120.161 118.700 0.184 0.000 2.028 240 N HA -0.128 4.612 4.740 0.000 0.000 0.194 240 N C -0.157 175.412 175.510 0.099 0.000 1.050 240 N CA 1.395 54.532 53.050 0.145 0.000 0.848 240 N CB -0.039 38.494 38.487 0.077 0.000 1.038 240 N HN 0.528 nan 8.380 nan 0.000 0.423 241 D N 1.297 121.730 120.400 0.054 0.000 2.619 241 D HA 0.439 5.079 4.640 0.000 0.000 0.224 241 D C -0.600 175.692 176.300 -0.013 0.000 1.133 241 D CA 0.206 54.206 54.000 0.001 0.000 1.017 241 D CB 0.016 40.817 40.800 0.002 0.000 1.077 241 D HN 0.213 nan 8.370 nan 0.000 0.503 242 A N 0.561 123.334 122.820 -0.078 0.000 2.565 242 A HA 0.373 4.693 4.320 0.000 0.000 0.298 242 A C -0.285 177.074 177.584 -0.374 0.000 1.062 242 A CA -0.696 51.283 52.037 -0.097 0.000 0.723 242 A CB 1.483 20.526 19.000 0.072 0.000 1.282 242 A HN 0.082 nan 8.150 nan 0.000 0.400 243 S N 0.679 116.244 115.700 -0.225 0.000 2.516 243 S HA 0.365 4.835 4.470 0.000 0.000 0.282 243 S C -0.286 174.232 174.600 -0.136 0.000 1.286 243 S CA 0.179 58.231 58.200 -0.245 0.000 1.066 243 S CB -0.321 62.829 63.200 -0.084 0.000 0.884 243 S HN 0.617 nan 8.310 nan 0.000 0.491 244 H N 3.842 122.933 119.070 0.034 0.000 2.504 244 H HA 0.531 5.087 4.556 0.000 0.000 0.322 244 H C -0.591 174.761 175.328 0.039 0.000 1.055 244 H CA -0.723 55.358 56.048 0.055 0.000 1.231 244 H CB 0.879 30.442 29.762 -0.331 0.000 1.417 244 H HN 0.367 nan 8.280 nan 0.000 0.472 245 L N 4.002 125.434 121.223 0.348 0.000 2.381 245 L HA 0.282 4.622 4.340 0.000 0.000 0.274 245 L C -1.177 175.919 176.870 0.376 0.000 0.988 245 L CA -0.858 54.131 54.840 0.249 0.000 0.824 245 L CB 1.928 44.107 42.059 0.200 0.000 1.263 245 L HN 0.384 nan 8.230 nan 0.000 0.410 246 L N 5.186 126.568 121.223 0.264 0.000 2.301 246 L HA 0.505 4.845 4.340 0.000 0.000 0.278 246 L C -0.656 176.363 176.870 0.247 0.000 1.022 246 L CA -0.294 54.753 54.840 0.345 0.000 0.854 246 L CB 1.487 43.691 42.059 0.241 0.000 1.226 246 L HN 0.256 nan 8.230 nan 0.000 0.429 247 V N 5.665 125.776 119.914 0.329 0.000 2.406 247 V HA 0.335 4.455 4.120 0.000 0.000 0.272 247 V C -0.379 175.923 176.094 0.347 0.000 1.043 247 V CA -0.353 62.141 62.300 0.323 0.000 0.915 247 V CB 0.925 32.985 31.823 0.395 0.000 0.988 247 V HN 0.621 nan 8.190 nan 0.000 0.466 248 F N 5.130 125.147 119.950 0.111 0.000 2.449 248 F HA 0.660 5.187 4.527 0.000 0.000 0.342 248 F C 0.362 176.235 175.800 0.122 0.000 1.127 248 F CA -0.296 57.769 58.000 0.109 0.000 0.975 248 F CB 1.644 40.683 39.000 0.065 0.000 1.146 248 F HN 0.589 nan 8.300 nan 0.000 0.444 249 T N 2.320 116.584 114.554 -0.483 0.000 2.895 249 T HA 0.772 5.122 4.350 0.000 0.000 0.283 249 T C -0.403 173.984 174.700 -0.522 0.000 1.014 249 T CA -0.507 61.362 62.100 -0.385 0.000 1.037 249 T CB 1.783 70.478 68.868 -0.289 0.000 1.006 249 T HN 0.873 nan 8.240 nan 0.000 0.468 250 T N 0.489 114.869 114.554 -0.289 0.000 2.843 250 T HA 0.331 4.681 4.350 0.000 0.000 0.337 250 T C -1.430 173.232 174.700 -0.063 0.000 1.754 250 T CA -0.270 61.734 62.100 -0.160 0.000 1.052 250 T CB 1.394 70.234 68.868 -0.048 0.000 1.588 250 T HN 0.829 nan 8.240 nan 0.000 0.493 251 D N 0.871 121.265 120.400 -0.009 0.000 2.501 251 D HA 0.568 5.208 4.640 0.000 0.000 0.224 251 D C 0.253 176.597 176.300 0.073 0.000 1.202 251 D CA 0.040 54.055 54.000 0.026 0.000 0.829 251 D CB 0.470 41.272 40.800 0.004 0.000 1.023 251 D HN 0.745 nan 8.370 nan 0.000 0.499 252 A N -0.083 122.811 122.820 0.122 0.000 2.583 252 A HA 0.551 4.871 4.320 0.000 0.000 0.289 252 A C -0.558 177.150 177.584 0.208 0.000 1.151 252 A CA -0.956 51.158 52.037 0.129 0.000 0.695 252 A CB 1.187 20.230 19.000 0.071 0.000 1.290 252 A HN -0.032 nan 8.150 nan 0.000 0.419 253 K N -0.150 120.299 120.400 0.082 0.000 2.344 253 K HA 0.353 4.673 4.320 0.000 0.000 0.260 253 K C -0.035 176.525 176.600 -0.067 0.000 0.988 253 K CA 0.635 56.914 56.287 -0.013 0.000 0.909 253 K CB 0.275 32.706 32.500 -0.115 0.000 0.968 253 K HN 0.607 nan 8.250 nan 0.000 0.505 254 T N 0.582 114.988 114.554 -0.245 0.000 2.863 254 T HA 0.171 4.521 4.350 0.000 0.000 0.285 254 T C -0.806 173.487 174.700 -0.679 0.000 1.009 254 T CA -0.837 60.977 62.100 -0.477 0.000 0.989 254 T CB 0.560 68.962 68.868 -0.776 0.000 1.004 254 T HN 0.375 nan 8.240 nan 0.000 0.455 255 H N 3.260 121.927 119.070 -0.673 0.000 2.771 255 H HA 0.444 5.000 4.556 0.000 0.000 0.364 255 H C 0.474 175.292 175.328 -0.850 0.000 1.133 255 H CA 0.278 55.792 56.048 -0.891 0.000 1.423 255 H CB 0.535 29.302 29.762 -1.658 0.000 1.425 255 H HN 0.644 nan 8.280 nan 0.000 0.606 256 I N -1.385 118.949 120.570 -0.394 0.000 3.074 256 I HA 0.635 4.805 4.170 0.000 0.000 0.310 256 I C -0.048 176.105 176.117 0.060 0.000 1.153 256 I CA -1.597 59.626 61.300 -0.129 0.000 0.993 256 I CB 1.676 39.619 38.000 -0.094 0.000 1.237 256 I HN 0.482 nan 8.210 nan 0.000 0.443 257 A N 3.365 126.274 122.820 0.148 0.000 2.587 257 A HA 0.348 4.668 4.320 0.000 0.000 0.235 257 A C 0.905 178.568 177.584 0.133 0.000 1.044 257 A CA 0.600 52.739 52.037 0.169 0.000 0.754 257 A CB -0.416 18.658 19.000 0.123 0.000 0.968 257 A HN 1.157 nan 8.150 nan 0.000 0.509 258 L N -0.188 121.122 121.223 0.145 0.000 4.800 258 L HA -0.271 4.069 4.340 0.000 0.000 0.400 258 L C 0.884 177.833 176.870 0.131 0.000 0.857 258 L CA 0.995 55.904 54.840 0.114 0.000 1.908 258 L CB -1.607 40.499 42.059 0.079 0.000 1.598 258 L HN 0.724 nan 8.230 nan 0.000 0.593 259 D N 0.706 121.209 120.400 0.172 0.000 2.178 259 D HA -0.039 4.601 4.640 0.000 0.000 0.202 259 D C 1.985 178.431 176.300 0.245 0.000 0.974 259 D CA 1.508 55.614 54.000 0.177 0.000 0.841 259 D CB -0.170 40.687 40.800 0.094 0.000 0.953 259 D HN 0.555 nan 8.370 nan 0.000 0.478 260 G N 0.526 109.508 108.800 0.303 0.000 2.479 260 G HA2 -0.319 3.641 3.960 0.000 0.000 0.220 260 G HA3 -0.319 3.641 3.960 0.000 0.000 0.220 260 G C 1.622 176.595 174.900 0.122 0.000 1.115 260 G CA 0.436 45.665 45.100 0.215 0.000 0.757 260 G HN 0.240 nan 8.290 nan 0.000 0.560 261 R N -0.623 119.935 120.500 0.096 0.000 2.159 261 R HA -0.002 4.338 4.340 0.000 0.000 0.237 261 R C 2.085 178.401 176.300 0.026 0.000 1.131 261 R CA 0.686 56.816 56.100 0.049 0.000 0.982 261 R CB -0.225 30.102 30.300 0.046 0.000 0.868 261 R HN 0.344 nan 8.270 nan 0.000 0.453 262 L N -0.324 120.925 121.223 0.042 0.000 2.275 262 L HA -0.028 4.312 4.340 0.000 0.000 0.215 262 L C 1.816 178.608 176.870 -0.130 0.000 1.119 262 L CA 1.453 56.279 54.840 -0.023 0.000 0.790 262 L CB -0.086 41.977 42.059 0.006 0.000 0.919 262 L HN 0.175 nan 8.230 nan 0.000 0.443 263 A N -1.477 121.278 122.820 -0.110 0.000 2.423 263 A HA 0.527 4.847 4.320 0.000 0.000 0.246 263 A C 1.628 179.168 177.584 -0.073 0.000 1.278 263 A CA 0.445 52.382 52.037 -0.167 0.000 0.903 263 A CB -0.381 18.537 19.000 -0.135 0.000 0.997 263 A HN 0.409 nan 8.150 nan 0.000 0.510 264 G N -0.426 108.348 108.800 -0.043 0.000 2.159 264 G HA2 -0.222 3.738 3.960 0.000 0.000 0.256 264 G HA3 -0.222 3.738 3.960 0.000 0.000 0.256 264 G C 0.051 174.941 174.900 -0.018 0.000 0.977 264 G CA 0.329 45.412 45.100 -0.029 0.000 0.652 264 G HN 0.513 nan 8.290 nan 0.000 0.531 265 I N 1.517 122.083 120.570 -0.007 0.000 2.297 265 I HA 0.366 4.536 4.170 0.000 0.000 0.291 265 I C 1.575 177.694 176.117 0.003 0.000 1.033 265 I CA -0.394 60.899 61.300 -0.012 0.000 1.253 265 I CB 1.432 39.416 38.000 -0.028 0.000 1.396 265 I HN 0.092 nan 8.210 nan 0.000 0.476 266 V N 1.551 121.465 119.914 -0.001 0.000 3.570 266 V HA 0.139 4.259 4.120 0.000 0.000 0.257 266 V C 0.924 177.024 176.094 0.010 0.000 1.272 266 V CA -0.068 62.238 62.300 0.010 0.000 1.079 266 V CB -0.251 31.577 31.823 0.008 0.000 0.829 266 V HN 0.779 nan 8.190 nan 0.000 0.454 267 Q N 2.542 122.340 119.800 -0.002 0.000 2.247 267 Q HA 0.188 4.528 4.340 0.000 0.000 0.288 267 Q C -2.300 173.707 176.000 0.012 0.000 1.079 267 Q CA -1.396 54.407 55.803 -0.001 0.000 0.932 267 Q CB 0.835 29.563 28.738 -0.016 0.000 1.133 267 Q HN 0.376 nan 8.270 nan 0.000 0.377 268 P HA -0.046 nan 4.420 nan 0.000 0.272 268 P C -0.642 176.685 177.300 0.045 0.000 1.223 268 P CA -0.238 62.884 63.100 0.037 0.000 0.784 268 P CB 0.461 32.182 31.700 0.035 0.000 0.923 269 N N 2.380 121.117 118.700 0.061 0.000 2.452 269 N HA -0.056 4.684 4.740 0.000 0.000 0.266 269 N C 0.500 176.057 175.510 0.080 0.000 1.209 269 N CA 0.109 53.208 53.050 0.083 0.000 0.929 269 N CB 0.426 38.965 38.487 0.087 0.000 1.063 269 N HN 0.385 nan 8.380 nan 0.000 0.472 270 D N 2.748 123.217 120.400 0.116 0.000 2.355 270 D HA 0.033 4.673 4.640 0.000 0.000 0.218 270 D C 1.123 177.468 176.300 0.075 0.000 1.004 270 D CA 0.582 54.645 54.000 0.105 0.000 0.880 270 D CB -0.413 40.479 40.800 0.153 0.000 0.911 270 D HN 0.721 nan 8.370 nan 0.000 0.528 271 G N 0.185 109.023 108.800 0.064 0.000 2.168 271 G HA2 -0.330 3.630 3.960 0.000 0.000 0.257 271 G HA3 -0.330 3.630 3.960 0.000 0.000 0.257 271 G C -0.016 174.864 174.900 -0.034 0.000 0.997 271 G CA 0.531 45.632 45.100 0.002 0.000 0.708 271 G HN 0.514 nan 8.290 nan 0.000 0.520 272 Q N -1.393 118.386 119.800 -0.035 0.000 2.241 272 Q HA 0.576 4.916 4.340 0.000 0.000 0.262 272 Q C 0.392 176.165 176.000 -0.379 0.000 1.014 272 Q CA -0.683 55.006 55.803 -0.190 0.000 0.885 272 Q CB 2.040 30.654 28.738 -0.207 0.000 1.311 272 Q HN 0.390 nan 8.270 nan 0.000 0.461 273 c N 2.032 120.415 118.600 -0.362 0.000 2.585 273 c HA 0.199 4.769 4.570 0.000 0.000 0.406 273 c C -0.217 173.614 174.090 -0.431 0.000 1.312 273 c CA -0.021 56.145 56.329 -0.272 0.000 1.924 273 c CB -0.796 41.636 42.510 -0.130 0.000 2.578 273 c HN 0.744 nan 8.230 nan 0.000 0.580 274 H N 4.425 123.614 119.070 0.199 0.000 2.779 274 H HA 0.217 4.773 4.556 0.000 0.000 0.230 274 H C 0.628 176.124 175.328 0.281 0.000 1.365 274 H CA -0.086 56.102 56.048 0.233 0.000 1.086 274 H CB 0.139 30.071 29.762 0.284 0.000 2.038 274 H HN 0.540 nan 8.280 nan 0.000 0.558 275 V N -0.511 119.567 119.914 0.273 0.000 2.607 275 V HA 0.354 4.474 4.120 0.000 0.000 0.228 275 V C 1.660 177.851 176.094 0.163 0.000 1.106 275 V CA 1.032 63.477 62.300 0.242 0.000 1.141 275 V CB -0.271 31.667 31.823 0.191 0.000 0.808 275 V HN 0.779 nan 8.190 nan 0.000 0.501 276 G N 0.648 109.513 108.800 0.108 0.000 2.525 276 G HA2 -0.328 3.632 3.960 0.000 0.000 0.248 276 G HA3 -0.328 3.632 3.960 0.000 0.000 0.248 276 G C 1.066 176.011 174.900 0.075 0.000 1.238 276 G CA 1.139 46.287 45.100 0.081 0.000 0.926 276 G HN 1.085 nan 8.290 nan 0.000 0.574 277 S N 0.327 116.064 115.700 0.062 0.000 2.348 277 S HA -0.150 4.320 4.470 0.000 0.000 0.221 277 S C 1.812 176.445 174.600 0.056 0.000 1.033 277 S CA 2.367 60.597 58.200 0.049 0.000 1.010 277 S CB -0.423 62.797 63.200 0.034 0.000 0.891 277 S HN 1.445 nan 8.310 nan 0.000 0.442 278 D N 1.268 121.711 120.400 0.072 0.000 2.349 278 D HA -0.022 4.618 4.640 0.000 0.000 0.224 278 D C -0.034 176.369 176.300 0.172 0.000 1.029 278 D CA 0.366 54.423 54.000 0.096 0.000 0.879 278 D CB -0.899 39.939 40.800 0.064 0.000 0.906 278 D HN 0.350 nan 8.370 nan 0.000 0.528 279 N N -0.236 118.538 118.700 0.123 0.000 2.782 279 N HA -0.187 4.553 4.740 0.000 0.000 0.251 279 N C -1.061 174.417 175.510 -0.052 0.000 1.101 279 N CA 0.685 53.765 53.050 0.050 0.000 0.764 279 N CB -2.115 36.347 38.487 -0.041 0.000 1.122 279 N HN 0.535 nan 8.380 nan 0.000 0.561 280 H N -0.870 118.214 119.070 0.024 0.000 2.499 280 H HA 0.352 4.908 4.556 0.000 0.000 0.340 280 H C -0.244 175.216 175.328 0.220 0.000 1.148 280 H CA -0.566 55.530 56.048 0.079 0.000 1.215 280 H CB 0.568 30.374 29.762 0.074 0.000 1.529 280 H HN 0.089 nan 8.280 nan 0.000 0.510 281 Y N 2.479 122.948 120.300 0.281 0.000 2.674 281 Y HA 0.019 4.569 4.550 0.000 0.000 0.354 281 Y C 1.094 177.134 175.900 0.233 0.000 1.089 281 Y CA -0.634 57.653 58.100 0.311 0.000 1.444 281 Y CB -0.068 38.630 38.460 0.397 0.000 1.187 281 Y HN 0.706 nan 8.280 nan 0.000 0.523 282 S N 3.304 119.044 115.700 0.066 0.000 2.447 282 S HA -0.086 4.384 4.470 0.000 0.000 0.233 282 S C 1.775 176.179 174.600 -0.326 0.000 1.006 282 S CA 0.574 58.729 58.200 -0.076 0.000 0.957 282 S CB -0.274 62.939 63.200 0.022 0.000 0.773 282 S HN 0.701 nan 8.310 nan 0.000 0.507 283 A N 1.090 123.488 122.820 -0.703 0.000 2.251 283 A HA 0.373 4.693 4.320 0.000 0.000 0.209 283 A C 2.044 179.130 177.584 -0.830 0.000 1.187 283 A CA 0.657 52.247 52.037 -0.744 0.000 0.823 283 A CB -0.830 17.770 19.000 -0.667 0.000 0.846 283 A HN 0.474 nan 8.150 nan 0.000 0.486 284 S N 0.527 115.652 115.700 -0.957 0.000 2.380 284 S HA -0.203 4.268 4.470 0.000 0.000 0.229 284 S C 2.043 176.533 174.600 -0.184 0.000 1.043 284 S CA 2.614 60.576 58.200 -0.396 0.000 1.038 284 S CB -0.337 62.834 63.200 -0.049 0.000 0.872 284 S HN 0.831 nan 8.310 nan 0.000 0.456 285 T N -2.212 112.247 114.554 -0.158 0.000 3.086 285 T HA 0.159 4.509 4.350 0.000 0.000 0.250 285 T C 1.297 175.938 174.700 -0.099 0.000 1.074 285 T CA 0.905 62.954 62.100 -0.085 0.000 0.988 285 T CB 0.137 68.979 68.868 -0.044 0.000 0.988 285 T HN 0.497 nan 8.240 nan 0.000 0.530 286 T N -1.465 113.003 114.554 -0.144 0.000 3.040 286 T HA 0.498 4.848 4.350 0.000 0.000 0.266 286 T C 0.038 174.670 174.700 -0.114 0.000 1.005 286 T CA -0.617 61.411 62.100 -0.120 0.000 0.906 286 T CB -0.044 68.747 68.868 -0.129 0.000 1.082 286 T HN 0.400 nan 8.240 nan 0.000 0.531 287 M N 1.732 121.255 119.600 -0.128 0.000 2.446 287 M HA 0.505 4.985 4.480 0.000 0.000 0.294 287 M C -1.742 174.505 176.300 -0.088 0.000 1.158 287 M CA -0.694 54.558 55.300 -0.081 0.000 0.899 287 M CB 2.265 34.831 32.600 -0.057 0.000 1.687 287 M HN -0.105 nan 8.290 nan 0.000 0.455 288 D N 1.793 122.163 120.400 -0.050 0.000 2.360 288 D HA 0.160 4.800 4.640 0.000 0.000 0.242 288 D C -1.070 175.194 176.300 -0.060 0.000 1.184 288 D CA 0.470 54.428 54.000 -0.069 0.000 0.930 288 D CB 0.552 41.374 40.800 0.037 0.000 1.161 288 D HN 0.413 nan 8.370 nan 0.000 0.447 289 Y N 0.758 121.102 120.300 0.072 0.000 2.550 289 Y HA 0.152 4.702 4.550 0.000 0.000 0.343 289 Y C -1.279 174.669 175.900 0.080 0.000 1.245 289 Y CA -1.086 57.063 58.100 0.082 0.000 1.462 289 Y CB -0.260 38.238 38.460 0.063 0.000 1.340 289 Y HN 0.236 nan 8.280 nan 0.000 0.604 290 P HA 0.078 nan 4.420 nan 0.000 0.274 290 P C -0.723 176.656 177.300 0.131 0.000 1.231 290 P CA -0.504 62.671 63.100 0.124 0.000 0.790 290 P CB 1.167 32.890 31.700 0.038 0.000 0.951 291 S N 1.759 117.502 115.700 0.072 0.000 2.632 291 S HA 0.223 4.693 4.470 0.000 0.000 0.267 291 S C 1.596 176.200 174.600 0.005 0.000 1.276 291 S CA -0.737 57.499 58.200 0.059 0.000 0.998 291 S CB 0.143 63.370 63.200 0.046 0.000 0.953 291 S HN 0.351 nan 8.310 nan 0.000 0.547 292 L N 1.331 122.560 121.223 0.010 0.000 2.042 292 L HA -0.029 4.311 4.340 0.000 0.000 0.210 292 L C 2.857 179.698 176.870 -0.049 0.000 1.076 292 L CA 1.611 56.428 54.840 -0.038 0.000 0.749 292 L CB -1.344 40.729 42.059 0.023 0.000 0.893 292 L HN 1.001 nan 8.230 nan 0.000 0.432 293 G N -0.060 108.729 108.800 -0.018 0.000 2.442 293 G HA2 -0.275 3.685 3.960 0.000 0.000 0.219 293 G HA3 -0.275 3.685 3.960 0.000 0.000 0.219 293 G C 1.564 176.439 174.900 -0.041 0.000 1.141 293 G CA 0.639 45.725 45.100 -0.023 0.000 0.763 293 G HN 0.193 nan 8.290 nan 0.000 0.554 294 L N 0.200 121.398 121.223 -0.042 0.000 2.072 294 L HA 0.223 4.563 4.340 0.000 0.000 0.205 294 L C 2.900 179.715 176.870 -0.092 0.000 1.079 294 L CA 1.427 56.236 54.840 -0.052 0.000 0.752 294 L CB -0.414 41.627 42.059 -0.030 0.000 0.906 294 L HN 0.223 nan 8.230 nan 0.000 0.436 295 M N -1.367 118.155 119.600 -0.131 0.000 2.080 295 M HA -0.241 4.239 4.480 0.000 0.000 0.260 295 M C 2.045 178.242 176.300 -0.171 0.000 1.068 295 M CA 2.422 57.603 55.300 -0.198 0.000 1.109 295 M CB -0.776 31.632 32.600 -0.321 0.000 1.342 295 M HN 0.235 nan 8.290 nan 0.000 0.405 296 T N -0.159 114.314 114.554 -0.134 0.000 2.665 296 T HA -0.227 4.123 4.350 0.000 0.000 0.268 296 T C 1.662 176.305 174.700 -0.096 0.000 1.035 296 T CA 1.762 63.800 62.100 -0.103 0.000 1.151 296 T CB -0.359 68.470 68.868 -0.066 0.000 0.862 296 T HN 0.498 nan 8.240 nan 0.000 0.438 297 E N 0.518 120.668 120.200 -0.084 0.000 2.051 297 E HA -0.200 4.150 4.350 0.000 0.000 0.192 297 E C 2.084 178.628 176.600 -0.093 0.000 0.991 297 E CA 1.009 57.364 56.400 -0.075 0.000 0.799 297 E CB 0.097 29.762 29.700 -0.059 0.000 0.748 297 E HN 0.202 nan 8.360 nan 0.000 0.449 298 K N 0.406 120.740 120.400 -0.111 0.000 2.116 298 K HA -0.043 4.277 4.320 0.000 0.000 0.203 298 K C 2.344 178.845 176.600 -0.164 0.000 1.052 298 K CA 0.464 56.673 56.287 -0.130 0.000 0.952 298 K CB -0.438 31.982 32.500 -0.134 0.000 0.729 298 K HN 0.243 nan 8.250 nan 0.000 0.446 299 L N 0.937 122.054 121.223 -0.177 0.000 2.012 299 L HA -0.213 4.127 4.340 0.000 0.000 0.210 299 L C 2.691 179.458 176.870 -0.171 0.000 1.073 299 L CA 1.514 56.234 54.840 -0.201 0.000 0.748 299 L CB -0.628 41.315 42.059 -0.195 0.000 0.891 299 L HN 0.175 nan 8.230 nan 0.000 0.431 300 S N -0.850 114.772 115.700 -0.130 0.000 2.368 300 S HA -0.291 4.179 4.470 0.000 0.000 0.225 300 S C 2.027 176.566 174.600 -0.101 0.000 1.030 300 S CA 1.746 59.885 58.200 -0.103 0.000 0.999 300 S CB -0.191 62.961 63.200 -0.080 0.000 0.844 300 S HN 0.453 nan 8.310 nan 0.000 0.459 301 Q N -0.150 119.586 119.800 -0.105 0.000 2.124 301 Q HA -0.061 4.279 4.340 0.000 0.000 0.202 301 Q C 1.112 177.043 176.000 -0.114 0.000 0.977 301 Q CA 1.074 56.820 55.803 -0.096 0.000 0.850 301 Q CB -0.000 28.683 28.738 -0.090 0.000 0.901 301 Q HN 0.335 nan 8.270 nan 0.000 0.429 302 K N 0.851 121.152 120.400 -0.165 0.000 2.417 302 K HA 0.074 4.394 4.320 0.000 0.000 0.196 302 K C -0.212 176.254 176.600 -0.224 0.000 1.023 302 K CA -0.050 56.099 56.287 -0.228 0.000 1.122 302 K CB 0.232 32.528 32.500 -0.341 0.000 0.850 302 K HN 0.250 nan 8.250 nan 0.000 0.521 303 N N 1.191 119.807 118.700 -0.141 0.000 2.671 303 N HA -0.214 4.526 4.740 0.000 0.000 0.261 303 N C -0.794 174.681 175.510 -0.059 0.000 1.053 303 N CA 0.799 53.806 53.050 -0.073 0.000 0.732 303 N CB -1.451 37.029 38.487 -0.011 0.000 0.887 303 N HN 0.323 nan 8.380 nan 0.000 0.546 304 I N 0.683 121.134 120.570 -0.198 0.000 2.465 304 I HA 0.212 4.382 4.170 0.000 0.000 0.291 304 I C -0.143 175.868 176.117 -0.177 0.000 1.014 304 I CA -0.722 60.415 61.300 -0.272 0.000 1.093 304 I CB 1.509 39.196 38.000 -0.523 0.000 1.267 304 I HN -0.047 nan 8.210 nan 0.000 0.431 305 N N 6.315 124.947 118.700 -0.112 0.000 2.414 305 N HA 0.294 5.034 4.740 0.000 0.000 0.256 305 N C -0.772 174.688 175.510 -0.083 0.000 1.029 305 N CA -0.522 52.480 53.050 -0.080 0.000 0.948 305 N CB 1.738 40.204 38.487 -0.035 0.000 1.102 305 N HN 0.337 nan 8.380 nan 0.000 0.496 306 L N 3.582 124.719 121.223 -0.143 0.000 2.331 306 L HA 0.463 4.803 4.340 0.000 0.000 0.278 306 L C -0.470 176.275 176.870 -0.208 0.000 1.106 306 L CA -0.017 54.684 54.840 -0.232 0.000 0.824 306 L CB 0.297 42.106 42.059 -0.417 0.000 1.142 306 L HN 0.439 nan 8.230 nan 0.000 0.443 307 I N 5.622 126.099 120.570 -0.155 0.000 2.410 307 I HA 0.239 4.409 4.170 0.000 0.000 0.286 307 I C -0.975 175.121 176.117 -0.034 0.000 1.009 307 I CA -0.470 60.802 61.300 -0.046 0.000 1.111 307 I CB 1.104 39.147 38.000 0.071 0.000 1.262 307 I HN 0.392 nan 8.210 nan 0.000 0.443 308 F N 5.055 125.110 119.950 0.175 0.000 2.444 308 F HA 0.376 4.903 4.527 0.000 0.000 0.360 308 F C 0.881 176.765 175.800 0.139 0.000 1.106 308 F CA -0.371 57.751 58.000 0.203 0.000 1.170 308 F CB 0.999 40.108 39.000 0.183 0.000 1.113 308 F HN 0.465 nan 8.300 nan 0.000 0.521 309 A N 4.832 127.824 122.820 0.287 0.000 2.969 309 A HA 0.600 4.920 4.320 0.000 0.000 0.328 309 A C -0.449 177.186 177.584 0.085 0.000 1.355 309 A CA -0.519 51.621 52.037 0.172 0.000 1.018 309 A CB -0.413 18.691 19.000 0.173 0.000 1.159 309 A HN 0.619 nan 8.150 nan 0.000 0.505 310 V N 0.129 120.083 119.914 0.066 0.000 2.769 310 V HA 0.854 4.974 4.120 0.000 0.000 0.312 310 V C 0.344 176.461 176.094 0.038 0.000 1.058 310 V CA -0.156 62.136 62.300 -0.015 0.000 0.952 310 V CB 1.112 32.845 31.823 -0.149 0.000 1.019 310 V HN 0.756 nan 8.190 nan 0.000 0.445 311 T N 0.308 114.882 114.554 0.032 0.000 2.860 311 T HA 0.242 4.592 4.350 0.000 0.000 0.299 311 T C 0.988 175.726 174.700 0.064 0.000 1.045 311 T CA 0.557 62.685 62.100 0.047 0.000 1.071 311 T CB 0.924 69.814 68.868 0.037 0.000 0.985 311 T HN 1.146 nan 8.240 nan 0.000 0.537 312 E N 1.828 122.062 120.200 0.057 0.000 2.130 312 E HA -0.317 4.033 4.350 0.000 0.000 0.196 312 E C 1.727 178.362 176.600 0.058 0.000 0.998 312 E CA 1.876 58.310 56.400 0.057 0.000 0.806 312 E CB -0.598 29.129 29.700 0.045 0.000 0.738 312 E HN 0.771 nan 8.360 nan 0.000 0.459 313 N N 1.361 120.093 118.700 0.054 0.000 2.443 313 N HA -0.139 4.601 4.740 0.000 0.000 0.184 313 N C 1.464 177.015 175.510 0.067 0.000 1.037 313 N CA 1.910 54.990 53.050 0.050 0.000 0.896 313 N CB -0.015 38.497 38.487 0.042 0.000 0.959 313 N HN 0.432 nan 8.380 nan 0.000 0.442 314 V N -4.017 115.963 119.914 0.110 0.000 3.380 314 V HA 0.266 4.386 4.120 0.000 0.000 0.307 314 V C 1.998 178.229 176.094 0.229 0.000 1.434 314 V CA -0.364 62.043 62.300 0.178 0.000 1.075 314 V CB -0.088 31.924 31.823 0.316 0.000 0.954 314 V HN -0.085 nan 8.190 nan 0.000 0.444 315 V N 2.223 122.228 119.914 0.152 0.000 2.252 315 V HA -0.334 3.786 4.120 0.000 0.000 0.249 315 V C 2.502 178.659 176.094 0.105 0.000 1.056 315 V CA 3.215 65.602 62.300 0.145 0.000 1.022 315 V CB -1.029 30.853 31.823 0.099 0.000 0.641 315 V HN 0.695 nan 8.190 nan 0.000 0.445 316 N N -0.308 118.419 118.700 0.046 0.000 2.149 316 N HA -0.219 4.521 4.740 0.000 0.000 0.188 316 N C 1.702 177.160 175.510 -0.087 0.000 1.019 316 N CA 1.307 54.350 53.050 -0.012 0.000 0.857 316 N CB -0.230 38.243 38.487 -0.024 0.000 0.997 316 N HN 0.365 nan 8.380 nan 0.000 0.426 317 L N -0.013 121.142 121.223 -0.113 0.000 1.994 317 L HA -0.171 4.169 4.340 0.000 0.000 0.208 317 L C 1.443 178.044 176.870 -0.448 0.000 1.071 317 L CA 1.724 56.365 54.840 -0.332 0.000 0.745 317 L CB -0.609 41.249 42.059 -0.335 0.000 0.892 317 L HN 0.198 nan 8.230 nan 0.000 0.431 318 Y N -1.136 119.080 120.300 -0.140 0.000 2.395 318 Y HA -0.139 4.411 4.550 0.000 0.000 0.293 318 Y C 2.657 178.464 175.900 -0.155 0.000 1.123 318 Y CA 1.169 59.139 58.100 -0.215 0.000 1.227 318 Y CB -0.316 37.954 38.460 -0.317 0.000 1.012 318 Y HN 0.341 nan 8.280 nan 0.000 0.552 319 Q N 0.762 120.595 119.800 0.054 0.000 2.167 319 Q HA -0.143 4.197 4.340 0.000 0.000 0.202 319 Q C 1.403 177.403 176.000 0.001 0.000 0.970 319 Q CA 1.681 57.522 55.803 0.062 0.000 0.855 319 Q CB -0.247 28.524 28.738 0.056 0.000 0.911 319 Q HN 0.288 nan 8.270 nan 0.000 0.438 320 N N -1.044 117.589 118.700 -0.112 0.000 2.171 320 N HA -0.100 4.640 4.740 0.000 0.000 0.184 320 N C 1.148 176.576 175.510 -0.136 0.000 1.021 320 N CA 1.101 54.051 53.050 -0.167 0.000 0.854 320 N CB -0.376 37.936 38.487 -0.292 0.000 0.994 320 N HN 0.308 nan 8.380 nan 0.000 0.426 321 Y N 0.979 121.217 120.300 -0.103 0.000 2.224 321 Y HA -0.027 4.523 4.550 0.000 0.000 0.289 321 Y C 2.725 178.653 175.900 0.047 0.000 1.146 321 Y CA 0.533 58.595 58.100 -0.062 0.000 1.182 321 Y CB -0.831 37.539 38.460 -0.151 0.000 0.983 321 Y HN 0.018 nan 8.280 nan 0.000 0.524 322 S N -0.109 115.728 115.700 0.230 0.000 2.370 322 S HA -0.226 4.244 4.470 0.000 0.000 0.226 322 S C 1.874 176.575 174.600 0.168 0.000 1.033 322 S CA 1.614 59.984 58.200 0.285 0.000 1.011 322 S CB -0.217 63.152 63.200 0.282 0.000 0.852 322 S HN 0.565 nan 8.310 nan 0.000 0.457 323 E N 0.238 120.502 120.200 0.107 0.000 2.265 323 E HA -0.038 4.312 4.350 0.000 0.000 0.196 323 E C 1.644 178.283 176.600 0.066 0.000 0.996 323 E CA 0.833 57.274 56.400 0.068 0.000 0.832 323 E CB -0.093 29.628 29.700 0.035 0.000 0.756 323 E HN 0.497 nan 8.360 nan 0.000 0.491 324 L N 0.357 121.634 121.223 0.091 0.000 2.558 324 L HA 0.156 4.496 4.340 0.000 0.000 0.225 324 L C 0.504 177.418 176.870 0.073 0.000 1.128 324 L CA 0.142 55.032 54.840 0.084 0.000 0.868 324 L CB 0.360 42.489 42.059 0.117 0.000 1.006 324 L HN 0.044 nan 8.230 nan 0.000 0.454 325 I N 0.728 121.351 120.570 0.088 0.000 2.595 325 I HA 0.272 4.442 4.170 0.000 0.000 0.275 325 I C -2.361 173.782 176.117 0.042 0.000 1.092 325 I CA -1.879 59.451 61.300 0.049 0.000 1.145 325 I CB 1.107 39.137 38.000 0.049 0.000 1.276 325 I HN -0.229 nan 8.210 nan 0.000 0.497 326 P HA 0.052 nan 4.420 nan 0.000 0.265 326 P C 0.985 178.287 177.300 0.004 0.000 1.187 326 P CA 0.724 63.834 63.100 0.017 0.000 0.766 326 P CB 0.611 32.313 31.700 0.003 0.000 0.820 327 G N 0.933 109.740 108.800 0.011 0.000 2.136 327 G HA2 -0.191 3.769 3.960 0.000 0.000 0.242 327 G HA3 -0.191 3.769 3.960 0.000 0.000 0.242 327 G C 0.123 175.024 174.900 0.002 0.000 0.989 327 G CA 0.080 45.180 45.100 -0.001 0.000 0.682 327 G HN 0.624 nan 8.290 nan 0.000 0.522 328 T N 0.875 115.449 114.554 0.033 0.000 2.895 328 T HA 0.741 5.091 4.350 0.000 0.000 0.283 328 T C 0.372 175.139 174.700 0.112 0.000 1.014 328 T CA 0.376 62.505 62.100 0.048 0.000 1.037 328 T CB 1.963 70.890 68.868 0.098 0.000 1.006 328 T HN 0.913 nan 8.240 nan 0.000 0.468 329 T N -1.102 113.524 114.554 0.120 0.000 2.906 329 T HA 0.775 5.125 4.350 0.000 0.000 0.295 329 T C -0.839 174.008 174.700 0.245 0.000 1.075 329 T CA -0.763 61.431 62.100 0.157 0.000 1.005 329 T CB 1.315 70.244 68.868 0.102 0.000 1.136 329 T HN 0.326 nan 8.240 nan 0.000 0.498 330 V N 0.693 120.752 119.914 0.243 0.000 2.680 330 V HA 0.887 5.007 4.120 0.000 0.000 0.309 330 V C 0.567 176.773 176.094 0.186 0.000 1.052 330 V CA -0.482 61.986 62.300 0.280 0.000 0.908 330 V CB 1.732 33.721 31.823 0.277 0.000 1.001 330 V HN 1.357 nan 8.190 nan 0.000 0.431 331 G N 1.863 110.770 108.800 0.179 0.000 2.574 331 G HA2 0.625 4.585 3.960 0.000 0.000 0.299 331 G HA3 0.625 4.585 3.960 0.000 0.000 0.299 331 G C -1.392 173.579 174.900 0.119 0.000 1.298 331 G CA -0.649 44.528 45.100 0.129 0.000 0.952 331 G HN 0.529 nan 8.290 nan 0.000 0.477 332 V N 1.705 121.675 119.914 0.093 0.000 2.385 332 V HA 0.246 4.366 4.120 0.000 0.000 0.269 332 V C 0.290 176.429 176.094 0.075 0.000 1.043 332 V CA -0.632 61.718 62.300 0.082 0.000 0.906 332 V CB 0.965 32.830 31.823 0.070 0.000 0.995 332 V HN 0.655 nan 8.190 nan 0.000 0.467 333 L N 6.660 127.926 121.223 0.072 0.000 2.410 333 L HA 0.560 4.900 4.340 0.000 0.000 0.273 333 L C 0.408 177.317 176.870 0.063 0.000 1.144 333 L CA 1.210 56.089 54.840 0.064 0.000 0.863 333 L CB 0.620 42.708 42.059 0.048 0.000 1.140 333 L HN 0.987 nan 8.230 nan 0.000 0.463 334 S N 3.762 119.506 115.700 0.073 0.000 2.724 334 S HA 0.365 4.835 4.470 0.000 0.000 0.278 334 S C 0.671 175.353 174.600 0.137 0.000 1.190 334 S CA -0.564 57.689 58.200 0.089 0.000 0.860 334 S CB 0.493 63.738 63.200 0.075 0.000 1.206 334 S HN 0.588 nan 8.310 nan 0.000 0.507 335 M N 1.256 120.961 119.600 0.176 0.000 2.279 335 M HA 0.036 4.516 4.480 0.000 0.000 0.264 335 M C 0.539 176.998 176.300 0.264 0.000 1.062 335 M CA 1.326 56.819 55.300 0.322 0.000 1.099 335 M CB -0.373 32.352 32.600 0.208 0.000 1.394 335 M HN 0.631 nan 8.290 nan 0.000 0.426 336 D N 0.162 120.649 120.400 0.144 0.000 2.210 336 D HA 0.099 4.739 4.640 0.000 0.000 0.249 336 D C 0.360 176.699 176.300 0.065 0.000 1.078 336 D CA 0.067 54.126 54.000 0.098 0.000 0.875 336 D CB 1.334 42.177 40.800 0.072 0.000 1.175 336 D HN 0.115 nan 8.370 nan 0.000 0.440 337 S N 1.335 117.058 115.700 0.038 0.000 2.540 337 S HA 0.004 4.474 4.470 0.000 0.000 0.218 337 S C 1.524 176.133 174.600 0.016 0.000 0.977 337 S CA -0.142 58.066 58.200 0.013 0.000 0.918 337 S CB 0.284 63.468 63.200 -0.027 0.000 0.806 337 S HN 0.322 nan 8.310 nan 0.000 0.496 338 S N 3.247 118.962 115.700 0.025 0.000 2.370 338 S HA -0.157 4.313 4.470 0.000 0.000 0.226 338 S C 1.922 176.540 174.600 0.029 0.000 1.033 338 S CA 1.468 59.682 58.200 0.023 0.000 1.011 338 S CB -0.703 62.513 63.200 0.026 0.000 0.852 338 S HN 0.678 nan 8.310 nan 0.000 0.457 339 N N 1.573 120.296 118.700 0.038 0.000 2.025 339 N HA -0.107 4.633 4.740 0.000 0.000 0.194 339 N C 1.696 177.237 175.510 0.051 0.000 1.044 339 N CA 1.667 54.745 53.050 0.047 0.000 0.851 339 N CB -0.625 37.895 38.487 0.055 0.000 1.036 339 N HN 0.266 nan 8.380 nan 0.000 0.422 340 V N 1.162 121.108 119.914 0.053 0.000 2.358 340 V HA -0.178 3.942 4.120 0.000 0.000 0.246 340 V C 2.442 178.561 176.094 0.042 0.000 1.047 340 V CA 0.939 63.275 62.300 0.060 0.000 1.035 340 V CB -0.481 31.383 31.823 0.068 0.000 0.658 340 V HN 0.197 nan 8.190 nan 0.000 0.452 341 L N -0.221 121.014 121.223 0.021 0.000 2.079 341 L HA -0.192 4.148 4.340 0.000 0.000 0.210 341 L C 2.569 179.451 176.870 0.019 0.000 1.081 341 L CA 1.744 56.588 54.840 0.006 0.000 0.752 341 L CB -1.075 40.977 42.059 -0.012 0.000 0.896 341 L HN 0.315 nan 8.230 nan 0.000 0.433 342 Q N -0.633 119.184 119.800 0.029 0.000 2.096 342 Q HA -0.153 4.187 4.340 0.000 0.000 0.204 342 Q C 2.412 178.441 176.000 0.048 0.000 0.982 342 Q CA 1.418 57.243 55.803 0.036 0.000 0.850 342 Q CB -0.412 28.348 28.738 0.038 0.000 0.901 342 Q HN 0.494 nan 8.270 nan 0.000 0.422 343 L N 0.113 121.368 121.223 0.054 0.000 2.042 343 L HA -0.209 4.131 4.340 0.000 0.000 0.210 343 L C 2.276 179.186 176.870 0.067 0.000 1.076 343 L CA 0.775 55.653 54.840 0.063 0.000 0.749 343 L CB -0.548 41.555 42.059 0.073 0.000 0.893 343 L HN 0.207 nan 8.230 nan 0.000 0.432 344 I N -0.842 119.766 120.570 0.062 0.000 2.202 344 I HA -0.196 3.974 4.170 0.000 0.000 0.242 344 I C 2.631 178.803 176.117 0.091 0.000 1.091 344 I CA 1.170 62.513 61.300 0.070 0.000 1.368 344 I CB -1.032 36.994 38.000 0.043 0.000 1.058 344 I HN 0.051 nan 8.210 nan 0.000 0.410 345 V N 1.607 121.560 119.914 0.065 0.000 2.287 345 V HA -0.296 3.824 4.120 0.000 0.000 0.248 345 V C 2.255 178.426 176.094 0.129 0.000 1.053 345 V CA 2.108 64.458 62.300 0.084 0.000 1.027 345 V CB -0.725 31.123 31.823 0.042 0.000 0.646 345 V HN 0.339 nan 8.190 nan 0.000 0.447 346 D N 0.296 120.750 120.400 0.091 0.000 2.149 346 D HA -0.135 4.505 4.640 0.000 0.000 0.198 346 D C 2.198 178.547 176.300 0.082 0.000 0.990 346 D CA 1.628 55.675 54.000 0.080 0.000 0.839 346 D CB -0.403 40.433 40.800 0.059 0.000 0.948 346 D HN 0.464 nan 8.370 nan 0.000 0.460 347 A N -0.075 122.799 122.820 0.090 0.000 1.902 347 A HA -0.214 4.106 4.320 0.000 0.000 0.217 347 A C 2.176 179.819 177.584 0.097 0.000 1.181 347 A CA 1.147 53.230 52.037 0.077 0.000 0.623 347 A CB -0.989 18.058 19.000 0.078 0.000 0.818 347 A HN 0.330 nan 8.150 nan 0.000 0.443 348 Y N 0.701 121.019 120.300 0.029 0.000 2.314 348 Y HA 0.025 4.575 4.550 0.000 0.000 0.293 348 Y C 2.421 178.360 175.900 0.065 0.000 1.129 348 Y CA 1.088 59.219 58.100 0.051 0.000 1.201 348 Y CB -0.531 37.964 38.460 0.058 0.000 0.999 348 Y HN 0.264 nan 8.280 nan 0.000 0.541 349 G N -0.008 108.891 108.800 0.166 0.000 2.450 349 G HA2 -0.249 3.711 3.960 0.000 0.000 0.220 349 G HA3 -0.249 3.711 3.960 0.000 0.000 0.220 349 G C 1.583 176.486 174.900 0.006 0.000 1.130 349 G CA 0.799 45.954 45.100 0.092 0.000 0.760 349 G HN 0.365 nan 8.290 nan 0.000 0.557 350 K N -0.270 120.116 120.400 -0.022 0.000 2.426 350 K HA 0.217 4.537 4.320 0.000 0.000 0.193 350 K C 0.437 176.965 176.600 -0.121 0.000 1.028 350 K CA -0.253 56.003 56.287 -0.052 0.000 1.047 350 K CB 0.266 32.743 32.500 -0.038 0.000 0.821 350 K HN 0.318 nan 8.250 nan 0.000 0.513 351 I N 2.738 123.185 120.570 -0.205 0.000 2.556 351 I HA -0.007 4.163 4.170 0.000 0.000 0.284 351 I C 0.312 176.206 176.117 -0.372 0.000 1.114 351 I CA 0.152 61.229 61.300 -0.370 0.000 1.418 351 I CB 0.311 37.949 38.000 -0.603 0.000 1.394 351 I HN -0.047 nan 8.210 nan 0.000 0.552 352 R N 4.300 124.573 120.500 -0.379 0.000 2.744 352 R HA 0.584 4.924 4.340 0.000 0.000 0.279 352 R C -0.835 175.296 176.300 -0.283 0.000 0.977 352 R CA -0.782 55.170 56.100 -0.246 0.000 0.906 352 R CB 2.189 32.419 30.300 -0.116 0.000 1.197 352 R HN 0.770 nan 8.270 nan 0.000 0.463 353 S N 0.250 115.880 115.700 -0.116 0.000 2.671 353 S HA 0.721 5.191 4.470 0.000 0.000 0.299 353 S C -0.540 174.099 174.600 0.066 0.000 1.116 353 S CA -0.958 57.227 58.200 -0.026 0.000 0.912 353 S CB 2.483 65.769 63.200 0.143 0.000 1.130 353 S HN 0.550 nan 8.310 nan 0.000 0.501 354 K N -0.526 119.932 120.400 0.097 0.000 2.281 354 K HA 0.785 5.105 4.320 0.000 0.000 0.242 354 K C -1.627 175.080 176.600 0.178 0.000 0.971 354 K CA -1.083 55.269 56.287 0.108 0.000 0.834 354 K CB 1.868 34.405 32.500 0.061 0.000 1.181 354 K HN 0.385 nan 8.250 nan 0.000 0.435 355 V N 1.700 121.696 119.914 0.137 0.000 2.340 355 V HA 0.238 4.358 4.120 0.000 0.000 0.277 355 V C -0.979 175.137 176.094 0.036 0.000 1.017 355 V CA -0.537 61.815 62.300 0.085 0.000 0.820 355 V CB 0.802 32.690 31.823 0.108 0.000 1.028 355 V HN 0.902 nan 8.190 nan 0.000 0.436 356 E N 5.054 125.230 120.200 -0.040 0.000 2.114 356 E HA 0.512 4.862 4.350 0.000 0.000 0.266 356 E C -0.932 175.534 176.600 -0.222 0.000 0.896 356 E CA -0.628 55.704 56.400 -0.114 0.000 0.750 356 E CB 1.193 30.858 29.700 -0.058 0.000 1.121 356 E HN 0.614 nan 8.360 nan 0.000 0.413 357 L N 4.533 125.513 121.223 -0.406 0.000 2.380 357 L HA 0.252 4.592 4.340 0.000 0.000 0.273 357 L C 0.291 176.964 176.870 -0.328 0.000 1.138 357 L CA 0.102 54.676 54.840 -0.443 0.000 0.832 357 L CB 0.564 42.192 42.059 -0.719 0.000 1.124 357 L HN 0.612 nan 8.230 nan 0.000 0.454 358 E N 1.942 122.028 120.200 -0.190 0.000 2.293 358 E HA 0.623 4.973 4.350 0.000 0.000 0.270 358 E C -1.539 175.051 176.600 -0.017 0.000 0.879 358 E CA -0.993 55.342 56.400 -0.108 0.000 0.756 358 E CB 2.297 31.962 29.700 -0.059 0.000 1.208 358 E HN 0.179 nan 8.360 nan 0.000 0.428 359 V N 2.501 122.436 119.914 0.035 0.000 2.394 359 V HA 0.433 4.553 4.120 0.000 0.000 0.282 359 V C -0.040 176.114 176.094 0.101 0.000 1.031 359 V CA -0.702 61.674 62.300 0.125 0.000 0.881 359 V CB 1.067 32.989 31.823 0.165 0.000 0.982 359 V HN 0.611 nan 8.190 nan 0.000 0.451 360 R N 2.752 123.334 120.500 0.136 0.000 2.589 360 R HA 0.494 4.834 4.340 0.000 0.000 0.293 360 R C -0.662 175.727 176.300 0.148 0.000 0.963 360 R CA -0.722 55.443 56.100 0.108 0.000 0.905 360 R CB 1.205 31.557 30.300 0.085 0.000 1.144 360 R HN 0.797 nan 8.270 nan 0.000 0.459 361 D N 0.747 121.210 120.400 0.105 0.000 2.800 361 D HA -0.172 4.468 4.640 0.000 0.000 0.232 361 D C -0.633 175.749 176.300 0.137 0.000 1.137 361 D CA 0.643 54.711 54.000 0.114 0.000 0.718 361 D CB -1.183 39.691 40.800 0.123 0.000 1.084 361 D HN 0.222 nan 8.370 nan 0.000 0.432 362 L N 0.622 121.880 121.223 0.058 0.000 2.361 362 L HA 0.368 4.708 4.340 0.000 0.000 0.278 362 L C -1.669 175.185 176.870 -0.026 0.000 1.113 362 L CA -0.956 53.843 54.840 -0.068 0.000 0.849 362 L CB 0.262 42.222 42.059 -0.165 0.000 1.155 362 L HN -0.196 nan 8.230 nan 0.000 0.452 363 P HA 0.005 nan 4.420 nan 0.000 0.270 363 P C 0.236 177.526 177.300 -0.017 0.000 1.221 363 P CA -0.098 63.016 63.100 0.023 0.000 0.788 363 P CB 0.590 32.338 31.700 0.081 0.000 0.904 364 E N 0.414 120.604 120.200 -0.016 0.000 2.153 364 E HA -0.211 4.139 4.350 0.000 0.000 0.194 364 E C 1.290 177.863 176.600 -0.046 0.000 0.988 364 E CA 1.527 57.909 56.400 -0.031 0.000 0.811 364 E CB -0.110 29.573 29.700 -0.029 0.000 0.746 364 E HN 0.427 nan 8.360 nan 0.000 0.466 365 E N -0.529 119.637 120.200 -0.057 0.000 2.230 365 E HA 0.082 4.432 4.350 0.000 0.000 0.192 365 E C -0.040 176.529 176.600 -0.052 0.000 0.987 365 E CA 0.236 56.587 56.400 -0.083 0.000 0.841 365 E CB 0.193 29.790 29.700 -0.171 0.000 0.783 365 E HN 0.203 nan 8.360 nan 0.000 0.481 366 L N 1.426 122.631 121.223 -0.030 0.000 2.292 366 L HA 0.294 4.634 4.340 0.000 0.000 0.284 366 L C 0.010 176.821 176.870 -0.097 0.000 1.065 366 L CA -0.676 54.140 54.840 -0.040 0.000 0.806 366 L CB 1.183 43.211 42.059 -0.052 0.000 1.175 366 L HN 0.038 nan 8.230 nan 0.000 0.431 367 S N 4.370 120.016 115.700 -0.090 0.000 2.566 367 S HA 0.811 5.281 4.470 0.000 0.000 0.298 367 S C -0.821 173.693 174.600 -0.145 0.000 1.083 367 S CA -0.864 57.275 58.200 -0.102 0.000 0.978 367 S CB 1.957 65.117 63.200 -0.066 0.000 1.073 367 S HN 0.466 nan 8.310 nan 0.000 0.491 368 L N 1.894 123.013 121.223 -0.174 0.000 2.323 368 L HA 0.805 5.145 4.340 0.000 0.000 0.265 368 L C -0.464 176.192 176.870 -0.357 0.000 1.012 368 L CA -0.721 53.926 54.840 -0.322 0.000 0.820 368 L CB 2.510 44.321 42.059 -0.414 0.000 1.334 368 L HN 1.021 nan 8.230 nan 0.000 0.427 369 S N 0.270 115.632 115.700 -0.563 0.000 2.546 369 S HA 0.762 5.232 4.470 0.000 0.000 0.272 369 S C -1.192 173.075 174.600 -0.555 0.000 1.140 369 S CA -0.741 57.225 58.200 -0.391 0.000 0.920 369 S CB 1.371 64.472 63.200 -0.165 0.000 1.083 369 S HN 0.282 nan 8.310 nan 0.000 0.476 370 F N 1.186 121.114 119.950 -0.038 0.000 2.538 370 F HA 0.660 5.187 4.527 0.000 0.000 0.325 370 F C 0.147 175.965 175.800 0.029 0.000 1.066 370 F CA -0.839 57.155 58.000 -0.011 0.000 0.946 370 F CB 1.769 40.768 39.000 -0.001 0.000 1.199 370 F HN 0.492 nan 8.300 nan 0.000 0.473 371 N N 1.131 119.977 118.700 0.244 0.000 2.399 371 N HA 0.619 5.359 4.740 0.000 0.000 0.284 371 N C -1.298 174.328 175.510 0.193 0.000 1.025 371 N CA -0.611 52.536 53.050 0.162 0.000 0.885 371 N CB 2.043 40.568 38.487 0.064 0.000 1.339 371 N HN 0.722 nan 8.380 nan 0.000 0.487 372 A N 1.397 124.300 122.820 0.138 0.000 2.276 372 A HA 0.616 4.936 4.320 0.000 0.000 0.316 372 A C -0.306 177.184 177.584 -0.157 0.000 1.229 372 A CA -0.394 51.620 52.037 -0.039 0.000 0.851 372 A CB 0.265 19.317 19.000 0.087 0.000 1.165 372 A HN 0.459 nan 8.150 nan 0.000 0.513 373 T N 2.952 117.327 114.554 -0.298 0.000 2.947 373 T HA 0.369 4.719 4.350 0.000 0.000 0.337 373 T C 0.220 174.772 174.700 -0.247 0.000 1.139 373 T CA -0.331 61.646 62.100 -0.206 0.000 0.992 373 T CB -0.274 68.503 68.868 -0.152 0.000 1.043 373 T HN 0.710 nan 8.240 nan 0.000 0.498 374 c N 1.872 120.367 118.600 -0.174 0.000 2.372 374 c HA 0.399 4.969 4.570 0.000 0.000 0.352 374 c C 2.441 176.479 174.090 -0.086 0.000 2.624 374 c CA -0.784 55.460 56.329 -0.141 0.000 1.817 374 c CB -0.446 42.009 42.510 -0.091 0.000 2.051 374 c HN 0.820 nan 8.230 nan 0.000 0.412 375 L N 2.127 123.318 121.223 -0.053 0.000 2.275 375 L HA -0.082 4.258 4.340 0.000 0.000 0.215 375 L C 2.105 178.958 176.870 -0.028 0.000 1.119 375 L CA 1.309 56.129 54.840 -0.032 0.000 0.790 375 L CB -0.910 41.140 42.059 -0.015 0.000 0.919 375 L HN 0.764 nan 8.230 nan 0.000 0.443 376 N N -0.415 118.268 118.700 -0.030 0.000 2.550 376 N HA -0.194 4.546 4.740 0.000 0.000 0.186 376 N C 0.134 175.628 175.510 -0.027 0.000 1.110 376 N CA 0.409 53.445 53.050 -0.024 0.000 0.912 376 N CB -0.699 37.776 38.487 -0.020 0.000 0.968 376 N HN 0.184 nan 8.380 nan 0.000 0.448 377 N N 0.444 119.122 118.700 -0.038 0.000 2.738 377 N HA -0.177 4.563 4.740 0.000 0.000 0.249 377 N C -1.332 174.158 175.510 -0.033 0.000 1.047 377 N CA 0.811 53.837 53.050 -0.039 0.000 0.707 377 N CB -1.616 36.854 38.487 -0.029 0.000 0.937 377 N HN 0.663 nan 8.380 nan 0.000 0.545 378 E N -0.554 119.624 120.200 -0.037 0.000 2.241 378 E HA 0.320 4.670 4.350 0.000 0.000 0.263 378 E C -0.478 176.103 176.600 -0.032 0.000 0.882 378 E CA -0.745 55.639 56.400 -0.028 0.000 0.769 378 E CB 2.031 31.719 29.700 -0.020 0.000 1.185 378 E HN -0.042 nan 8.360 nan 0.000 0.415 379 V N 5.518 125.417 119.914 -0.026 0.000 2.359 379 V HA 0.032 4.152 4.120 0.000 0.000 0.248 379 V C 0.210 176.301 176.094 -0.006 0.000 1.091 379 V CA 0.383 62.671 62.300 -0.021 0.000 1.103 379 V CB -0.888 30.927 31.823 -0.014 0.000 1.176 379 V HN 0.560 nan 8.190 nan 0.000 0.488 380 I N 9.186 129.754 120.570 -0.003 0.000 2.406 380 I HA 0.209 4.379 4.170 0.000 0.000 0.293 380 I C -1.683 174.456 176.117 0.036 0.000 1.101 380 I CA -1.402 59.906 61.300 0.014 0.000 1.334 380 I CB 0.743 38.752 38.000 0.015 0.000 1.421 380 I HN 0.401 nan 8.210 nan 0.000 0.513 381 P HA 0.150 nan 4.420 nan 0.000 0.277 381 P C 0.640 177.978 177.300 0.063 0.000 1.240 381 P CA -0.019 63.109 63.100 0.046 0.000 0.798 381 P CB 1.188 32.904 31.700 0.027 0.000 0.979 382 G N 0.329 109.184 108.800 0.091 0.000 2.179 382 G HA2 -0.232 3.728 3.960 0.000 0.000 0.257 382 G HA3 -0.232 3.728 3.960 0.000 0.000 0.257 382 G C -0.447 174.522 174.900 0.116 0.000 1.010 382 G CA 0.155 45.321 45.100 0.110 0.000 0.736 382 G HN 0.580 nan 8.290 nan 0.000 0.513 383 L N -0.221 121.082 121.223 0.133 0.000 2.365 383 L HA 0.758 5.098 4.340 0.000 0.000 0.273 383 L C 0.655 177.611 176.870 0.142 0.000 1.000 383 L CA -0.651 54.251 54.840 0.103 0.000 0.819 383 L CB 1.431 43.544 42.059 0.090 0.000 1.284 383 L HN 0.215 nan 8.230 nan 0.000 0.418 384 K N 1.664 122.047 120.400 -0.028 0.000 2.758 384 K HA 0.453 4.773 4.320 0.000 0.000 0.208 384 K C -0.809 175.669 176.600 -0.204 0.000 1.091 384 K CA -0.205 55.912 56.287 -0.283 0.000 1.059 384 K CB 0.460 32.403 32.500 -0.929 0.000 0.801 384 K HN 0.456 nan 8.250 nan 0.000 0.470 385 S N -0.369 115.411 115.700 0.133 0.000 2.543 385 S HA 0.503 4.973 4.470 0.000 0.000 0.273 385 S C -0.749 173.965 174.600 0.189 0.000 1.152 385 S CA -0.765 57.521 58.200 0.144 0.000 0.910 385 S CB 1.043 64.248 63.200 0.007 0.000 1.105 385 S HN 0.269 nan 8.310 nan 0.000 0.465 386 c N 3.663 122.379 118.600 0.194 0.000 2.493 386 c HA 0.797 5.367 4.570 0.000 0.000 0.326 386 c C 0.104 174.235 174.090 0.069 0.000 1.200 386 c CA -0.656 55.725 56.329 0.086 0.000 1.739 386 c CB 0.810 43.337 42.510 0.029 0.000 2.300 386 c HN 0.967 nan 8.230 nan 0.000 0.500 387 M N 1.071 120.694 119.600 0.038 0.000 2.761 387 M HA 0.612 5.092 4.480 0.000 0.000 0.305 387 M C 0.835 177.147 176.300 0.020 0.000 1.235 387 M CA 0.097 55.414 55.300 0.029 0.000 0.850 387 M CB 1.656 34.264 32.600 0.014 0.000 1.744 387 M HN 0.981 nan 8.290 nan 0.000 0.480 388 G N 1.222 110.030 108.800 0.012 0.000 2.182 388 G HA2 -0.168 3.792 3.960 0.000 0.000 0.248 388 G HA3 -0.168 3.792 3.960 0.000 0.000 0.248 388 G C -0.961 173.955 174.900 0.027 0.000 1.042 388 G CA -0.443 44.661 45.100 0.005 0.000 0.775 388 G HN 0.395 nan 8.290 nan 0.000 0.501 389 L N -0.136 121.121 121.223 0.057 0.000 2.375 389 L HA 0.655 4.995 4.340 0.000 0.000 0.271 389 L C 0.801 177.758 176.870 0.144 0.000 1.107 389 L CA -0.046 54.852 54.840 0.097 0.000 0.806 389 L CB 1.123 43.263 42.059 0.135 0.000 1.146 389 L HN 0.251 nan 8.230 nan 0.000 0.447 390 K N 2.005 122.487 120.400 0.137 0.000 2.245 390 K HA 0.552 4.872 4.320 0.000 0.000 0.234 390 K C -0.741 175.925 176.600 0.110 0.000 1.021 390 K CA -1.088 55.306 56.287 0.179 0.000 0.898 390 K CB 1.166 33.728 32.500 0.103 0.000 1.163 390 K HN 0.239 nan 8.250 nan 0.000 0.459 391 I N 2.143 122.707 120.570 -0.011 0.000 2.742 391 I HA -0.083 4.087 4.170 0.000 0.000 0.287 391 I C 1.371 177.475 176.117 -0.021 0.000 1.186 391 I CA 1.445 62.671 61.300 -0.123 0.000 1.417 391 I CB -0.656 37.235 38.000 -0.182 0.000 1.377 391 I HN 1.092 nan 8.210 nan 0.000 0.556 392 G N 5.541 114.338 108.800 -0.006 0.000 2.313 392 G HA2 -0.187 3.773 3.960 0.000 0.000 0.215 392 G HA3 -0.187 3.773 3.960 0.000 0.000 0.215 392 G C 0.158 175.075 174.900 0.029 0.000 1.023 392 G CA -0.416 44.692 45.100 0.014 0.000 0.626 392 G HN 0.507 nan 8.290 nan 0.000 0.503 393 D N 1.848 122.272 120.400 0.040 0.000 2.443 393 D HA 0.502 5.142 4.640 0.000 0.000 0.239 393 D C 0.286 176.614 176.300 0.047 0.000 1.136 393 D CA 1.039 55.064 54.000 0.041 0.000 0.879 393 D CB 1.061 41.891 40.800 0.050 0.000 1.195 393 D HN 0.211 nan 8.370 nan 0.000 0.443 394 T N 0.784 115.353 114.554 0.025 0.000 2.841 394 T HA 0.509 4.859 4.350 0.000 0.000 0.285 394 T C 0.074 174.760 174.700 -0.023 0.000 0.991 394 T CA -0.832 61.278 62.100 0.016 0.000 0.966 394 T CB 1.382 70.257 68.868 0.013 0.000 0.962 394 T HN 0.213 nan 8.240 nan 0.000 0.438 395 V N 0.070 119.957 119.914 -0.046 0.000 2.994 395 V HA 0.994 5.114 4.120 0.000 0.000 0.318 395 V C -0.191 175.769 176.094 -0.223 0.000 1.085 395 V CA -0.872 61.328 62.300 -0.167 0.000 0.998 395 V CB 1.964 33.652 31.823 -0.224 0.000 1.063 395 V HN 0.830 nan 8.190 nan 0.000 0.447 396 S N 0.714 116.159 115.700 -0.425 0.000 2.541 396 S HA 0.859 5.329 4.470 0.000 0.000 0.280 396 S C -1.516 172.754 174.600 -0.550 0.000 1.112 396 S CA -0.434 57.583 58.200 -0.304 0.000 0.925 396 S CB 1.113 64.228 63.200 -0.142 0.000 1.067 396 S HN 0.630 nan 8.310 nan 0.000 0.479 397 F N 1.587 121.553 119.950 0.027 0.000 2.563 397 F HA 0.631 5.158 4.527 0.000 0.000 0.316 397 F C 0.424 176.239 175.800 0.025 0.000 1.076 397 F CA -0.782 57.244 58.000 0.044 0.000 0.921 397 F CB 2.300 41.351 39.000 0.085 0.000 1.209 397 F HN 0.477 nan 8.300 nan 0.000 0.462 398 S N 2.656 118.462 115.700 0.177 0.000 2.566 398 S HA 0.733 5.204 4.470 0.000 0.000 0.324 398 S C -0.975 173.556 174.600 -0.115 0.000 1.081 398 S CA -0.405 57.798 58.200 0.005 0.000 1.105 398 S CB -0.045 63.143 63.200 -0.021 0.000 0.981 398 S HN 0.418 nan 8.310 nan 0.000 0.464 399 I N 3.832 124.155 120.570 -0.411 0.000 2.392 399 I HA 0.495 4.665 4.170 0.000 0.000 0.295 399 I C 0.274 175.879 176.117 -0.853 0.000 0.985 399 I CA -0.297 60.580 61.300 -0.705 0.000 1.221 399 I CB 1.619 39.146 38.000 -0.789 0.000 1.366 399 I HN 0.577 nan 8.210 nan 0.000 0.467 400 E N 4.384 124.245 120.200 -0.566 0.000 2.187 400 E HA 0.788 5.138 4.350 0.000 0.000 0.268 400 E C -1.388 175.064 176.600 -0.247 0.000 0.896 400 E CA -0.964 55.230 56.400 -0.343 0.000 0.766 400 E CB 1.576 31.148 29.700 -0.213 0.000 1.142 400 E HN 0.750 nan 8.360 nan 0.000 0.408 401 A N 4.726 127.508 122.820 -0.063 0.000 2.318 401 A HA 0.475 4.795 4.320 0.000 0.000 0.324 401 A C -0.847 176.749 177.584 0.021 0.000 1.170 401 A CA -0.670 51.375 52.037 0.013 0.000 0.810 401 A CB 1.007 20.131 19.000 0.207 0.000 1.198 401 A HN 0.554 nan 8.150 nan 0.000 0.484 402 K N 2.656 123.052 120.400 -0.007 0.000 2.413 402 K HA 0.534 4.854 4.320 0.000 0.000 0.257 402 K C -1.227 175.391 176.600 0.029 0.000 0.946 402 K CA -0.448 55.846 56.287 0.012 0.000 0.823 402 K CB 1.868 34.358 32.500 -0.016 0.000 1.109 402 K HN 0.551 nan 8.250 nan 0.000 0.427 403 V N 4.261 124.217 119.914 0.071 0.000 2.686 403 V HA 0.330 4.450 4.120 0.000 0.000 0.295 403 V C -0.277 175.811 176.094 -0.011 0.000 1.057 403 V CA -0.502 61.835 62.300 0.062 0.000 1.012 403 V CB 1.234 33.155 31.823 0.162 0.000 1.006 403 V HN 0.811 nan 8.190 nan 0.000 0.477 404 R N 4.874 125.338 120.500 -0.060 0.000 2.205 404 R HA 0.536 4.876 4.340 0.000 0.000 0.342 404 R C 0.706 176.948 176.300 -0.097 0.000 1.058 404 R CA 0.774 56.834 56.100 -0.068 0.000 0.904 404 R CB 0.006 30.265 30.300 -0.069 0.000 1.089 404 R HN 1.292 nan 8.270 nan 0.000 0.471 405 G N 2.826 111.585 108.800 -0.068 0.000 2.574 405 G HA2 -0.366 3.594 3.960 0.000 0.000 0.286 405 G HA3 -0.366 3.594 3.960 0.000 0.000 0.286 405 G C -0.695 174.142 174.900 -0.104 0.000 1.212 405 G CA 0.160 45.217 45.100 -0.072 0.000 0.979 405 G HN 0.814 nan 8.290 nan 0.000 0.557 406 c N 3.195 121.719 118.600 -0.127 0.000 2.407 406 c HA 0.744 5.314 4.570 0.000 0.000 0.328 406 c C -2.144 171.816 174.090 -0.216 0.000 1.137 406 c CA -1.047 55.190 56.329 -0.153 0.000 1.390 406 c CB 0.315 42.782 42.510 -0.072 0.000 1.989 406 c HN 0.743 nan 8.230 nan 0.000 0.432 407 P HA 0.303 nan 4.420 nan 0.000 0.278 407 P C 0.445 177.638 177.300 -0.178 0.000 1.238 407 P CA -0.070 62.823 63.100 -0.345 0.000 0.794 407 P CB 0.692 32.022 31.700 -0.617 0.000 0.955 408 Q N 0.491 120.228 119.800 -0.104 0.000 2.297 408 Q HA -0.130 4.210 4.340 0.000 0.000 0.204 408 Q C 1.474 177.471 176.000 -0.005 0.000 0.962 408 Q CA 0.969 56.746 55.803 -0.044 0.000 0.879 408 Q CB 0.119 28.836 28.738 -0.035 0.000 0.947 408 Q HN 0.539 nan 8.270 nan 0.000 0.462 409 E N 0.607 120.807 120.200 0.000 0.000 2.077 409 E HA -0.179 4.171 4.350 0.000 0.000 0.193 409 E C 0.802 177.481 176.600 0.132 0.000 0.989 409 E CA 0.751 57.188 56.400 0.062 0.000 0.800 409 E CB 0.179 29.926 29.700 0.078 0.000 0.746 409 E HN 0.155 nan 8.360 nan 0.000 0.452 410 K N -0.747 119.798 120.400 0.242 0.000 3.571 410 K HA -0.186 4.134 4.320 0.000 0.000 0.275 410 K C 0.016 176.786 176.600 0.283 0.000 1.034 410 K CA 1.425 57.914 56.287 0.337 0.000 1.116 410 K CB -1.029 31.558 32.500 0.146 0.000 1.386 410 K HN 0.292 nan 8.250 nan 0.000 0.466 411 E N 0.361 120.679 120.200 0.196 0.000 2.294 411 E HA 0.377 4.727 4.350 0.000 0.000 0.272 411 E C -0.925 175.730 176.600 0.092 0.000 0.896 411 E CA -0.409 56.026 56.400 0.058 0.000 0.802 411 E CB 2.061 31.765 29.700 0.007 0.000 1.267 411 E HN 0.055 nan 8.360 nan 0.000 0.406 412 K N 0.663 121.103 120.400 0.067 0.000 2.439 412 K HA 0.640 4.960 4.320 0.000 0.000 0.260 412 K C -0.948 175.685 176.600 0.054 0.000 1.032 412 K CA -0.898 55.455 56.287 0.110 0.000 0.882 412 K CB 2.163 34.803 32.500 0.233 0.000 1.420 412 K HN 0.520 nan 8.250 nan 0.000 0.455 413 S N 0.159 115.911 115.700 0.087 0.000 2.564 413 S HA 0.810 5.280 4.470 0.000 0.000 0.274 413 S C -0.992 173.706 174.600 0.164 0.000 1.124 413 S CA -0.931 57.288 58.200 0.031 0.000 0.869 413 S CB 0.952 64.119 63.200 -0.055 0.000 1.105 413 S HN 0.593 nan 8.310 nan 0.000 0.472 414 F N -1.430 118.515 119.950 -0.007 0.000 2.715 414 F HA 0.904 5.431 4.527 0.000 0.000 0.318 414 F C -0.901 174.903 175.800 0.007 0.000 1.141 414 F CA -0.905 57.103 58.000 0.013 0.000 0.950 414 F CB 1.170 40.192 39.000 0.037 0.000 1.374 414 F HN 0.557 nan 8.300 nan 0.000 0.477 415 T N 1.979 116.651 114.554 0.196 0.000 2.887 415 T HA 0.666 5.016 4.350 0.000 0.000 0.288 415 T C -0.775 174.051 174.700 0.210 0.000 1.021 415 T CA -0.506 61.640 62.100 0.076 0.000 1.000 415 T CB 1.703 70.606 68.868 0.058 0.000 1.034 415 T HN 0.562 nan 8.240 nan 0.000 0.467 416 I N 2.652 123.298 120.570 0.127 0.000 2.420 416 I HA 0.423 4.593 4.170 0.000 0.000 0.282 416 I C -0.206 175.935 176.117 0.040 0.000 1.019 416 I CA -0.649 60.738 61.300 0.145 0.000 1.130 416 I CB 1.307 39.445 38.000 0.231 0.000 1.262 416 I HN 0.303 nan 8.210 nan 0.000 0.454 417 K N 8.473 128.879 120.400 0.010 0.000 2.426 417 K HA 0.561 4.881 4.320 0.000 0.000 0.254 417 K C -2.798 173.762 176.600 -0.067 0.000 0.936 417 K CA -1.729 54.551 56.287 -0.012 0.000 0.801 417 K CB 2.331 34.848 32.500 0.028 0.000 1.139 417 K HN 0.094 nan 8.250 nan 0.000 0.424 418 P HA -0.019 nan 4.420 nan 0.000 0.271 418 P C -0.629 176.688 177.300 0.028 0.000 1.216 418 P CA -0.475 62.501 63.100 -0.207 0.000 0.776 418 P CB 0.665 31.963 31.700 -0.669 0.000 0.881 419 V N 3.288 123.229 119.914 0.045 0.000 2.540 419 V HA 0.240 4.360 4.120 0.000 0.000 0.297 419 V C 1.658 177.906 176.094 0.256 0.000 1.024 419 V CA 1.647 64.013 62.300 0.111 0.000 1.105 419 V CB -0.594 31.262 31.823 0.055 0.000 0.938 419 V HN 1.033 nan 8.190 nan 0.000 0.482 420 G N 4.164 113.085 108.800 0.200 0.000 2.136 420 G HA2 -0.255 3.705 3.960 0.000 0.000 0.242 420 G HA3 -0.255 3.705 3.960 0.000 0.000 0.242 420 G C -0.321 174.654 174.900 0.126 0.000 0.989 420 G CA -0.149 45.040 45.100 0.149 0.000 0.682 420 G HN 0.496 nan 8.290 nan 0.000 0.522 421 F N -0.167 119.797 119.950 0.024 0.000 2.508 421 F HA 0.581 5.108 4.527 0.000 0.000 0.325 421 F C 1.405 177.217 175.800 0.020 0.000 1.090 421 F CA -1.054 56.961 58.000 0.026 0.000 0.945 421 F CB 1.685 40.702 39.000 0.028 0.000 1.156 421 F HN -0.108 nan 8.300 nan 0.000 0.463 422 K N 0.274 120.766 120.400 0.152 0.000 2.097 422 K HA -0.064 4.256 4.320 0.000 0.000 0.205 422 K C -0.224 176.450 176.600 0.123 0.000 1.050 422 K CA 0.953 57.303 56.287 0.104 0.000 0.938 422 K CB -0.142 32.392 32.500 0.056 0.000 0.718 422 K HN 0.607 nan 8.250 nan 0.000 0.442 423 D N 0.652 121.158 120.400 0.177 0.000 2.368 423 D HA 0.101 4.741 4.640 0.000 0.000 0.240 423 D C 0.094 176.449 176.300 0.092 0.000 1.169 423 D CA 0.304 54.383 54.000 0.132 0.000 0.906 423 D CB 0.946 41.846 40.800 0.166 0.000 1.187 423 D HN 0.134 nan 8.370 nan 0.000 0.435 424 S N 0.237 115.965 115.700 0.046 0.000 2.636 424 S HA 0.558 5.028 4.470 0.000 0.000 0.268 424 S C -1.935 172.664 174.600 -0.002 0.000 1.159 424 S CA -1.116 57.095 58.200 0.018 0.000 0.815 424 S CB 0.820 64.032 63.200 0.019 0.000 1.130 424 S HN 0.340 nan 8.310 nan 0.000 0.471 425 L N 1.414 122.627 121.223 -0.016 0.000 2.319 425 L HA 0.662 5.002 4.340 0.000 0.000 0.281 425 L C -1.259 175.535 176.870 -0.126 0.000 1.005 425 L CA -0.754 54.053 54.840 -0.055 0.000 0.828 425 L CB 0.750 42.797 42.059 -0.019 0.000 1.227 425 L HN 0.785 nan 8.230 nan 0.000 0.415 426 I N 5.965 126.438 120.570 -0.161 0.000 2.352 426 I HA 0.257 4.427 4.170 0.000 0.000 0.290 426 I C -0.506 175.385 176.117 -0.376 0.000 1.036 426 I CA -0.560 60.599 61.300 -0.236 0.000 1.336 426 I CB 1.259 39.162 38.000 -0.161 0.000 1.407 426 I HN 0.298 nan 8.210 nan 0.000 0.497 427 V N 7.022 126.548 119.914 -0.645 0.000 2.311 427 V HA 0.218 4.338 4.120 0.000 0.000 0.275 427 V C 0.047 175.765 176.094 -0.626 0.000 1.022 427 V CA -0.718 61.103 62.300 -0.799 0.000 0.830 427 V CB 0.857 31.894 31.823 -1.310 0.000 1.012 427 V HN 0.691 nan 8.190 nan 0.000 0.452 428 Q N 3.196 122.769 119.800 -0.379 0.000 2.286 428 Q HA 0.538 4.878 4.340 0.000 0.000 0.257 428 Q C -0.792 175.063 176.000 -0.240 0.000 0.941 428 Q CA -0.310 55.343 55.803 -0.252 0.000 0.912 428 Q CB 2.108 30.733 28.738 -0.189 0.000 1.192 428 Q HN 0.589 nan 8.270 nan 0.000 0.410 429 V N 2.524 122.311 119.914 -0.213 0.000 2.495 429 V HA 0.409 4.529 4.120 0.000 0.000 0.298 429 V C -0.235 175.568 176.094 -0.487 0.000 1.031 429 V CA -0.640 61.462 62.300 -0.330 0.000 0.871 429 V CB 2.032 33.672 31.823 -0.304 0.000 0.988 429 V HN 0.768 nan 8.190 nan 0.000 0.432 430 T N 4.987 119.234 114.554 -0.511 0.000 2.807 430 T HA 0.628 4.978 4.350 0.000 0.000 0.279 430 T C -0.719 173.670 174.700 -0.519 0.000 0.993 430 T CA -0.139 61.705 62.100 -0.426 0.000 0.970 430 T CB 0.823 69.572 68.868 -0.200 0.000 0.950 430 T HN 0.312 nan 8.240 nan 0.000 0.441 431 F N 2.097 122.043 119.950 -0.007 0.000 2.334 431 F HA 0.340 4.867 4.527 0.000 0.000 0.367 431 F C 0.628 176.415 175.800 -0.022 0.000 1.115 431 F CA -1.045 56.948 58.000 -0.012 0.000 1.116 431 F CB 0.772 39.767 39.000 -0.008 0.000 1.230 431 F HN 0.436 nan 8.300 nan 0.000 0.484 432 D N 2.964 123.428 120.400 0.106 0.000 2.456 432 D HA 0.278 4.918 4.640 0.000 0.000 0.219 432 D C -0.012 176.308 176.300 0.034 0.000 1.126 432 D CA -0.132 53.893 54.000 0.040 0.000 0.890 432 D CB 0.549 41.346 40.800 -0.004 0.000 1.025 432 D HN 0.572 nan 8.370 nan 0.000 0.511 433 c N 2.523 121.140 118.600 0.029 0.000 3.019 433 c HA 0.244 4.814 4.570 0.000 0.000 0.295 433 c C 0.377 174.450 174.090 -0.029 0.000 1.256 433 c CA -0.378 55.953 56.329 0.003 0.000 1.706 433 c CB -0.414 42.099 42.510 0.005 0.000 2.153 433 c HN 0.536 nan 8.230 nan 0.000 0.618 434 D N 0.105 120.487 120.400 -0.030 0.000 2.340 434 D HA 0.340 4.980 4.640 0.000 0.000 0.251 434 D C -0.299 175.966 176.300 -0.058 0.000 1.080 434 D CA -0.001 53.967 54.000 -0.054 0.000 0.971 434 D CB 0.791 41.564 40.800 -0.044 0.000 1.137 434 D HN 0.224 nan 8.370 nan 0.000 0.475 435 c N 0.443 118.992 118.600 -0.085 0.000 2.366 435 c HA 0.560 5.130 4.570 0.000 0.000 0.345 435 c C 1.885 175.945 174.090 -0.049 0.000 1.209 435 c CA -0.585 55.703 56.329 -0.069 0.000 2.050 435 c CB 0.838 43.276 42.510 -0.121 0.000 2.359 435 c HN 0.759 nan 8.230 nan 0.000 0.527 436 A N 0.868 123.676 122.820 -0.020 0.000 1.972 436 A HA -0.173 4.147 4.320 0.000 0.000 0.219 436 A C 1.985 179.562 177.584 -0.013 0.000 1.169 436 A CA 2.239 54.270 52.037 -0.010 0.000 0.635 436 A CB -0.905 18.099 19.000 0.006 0.000 0.810 436 A HN 1.144 nan 8.150 nan 0.000 0.446 437 c N -1.359 117.232 118.600 -0.015 0.000 2.437 437 c HA -0.002 4.568 4.570 0.000 0.000 0.283 437 c C 2.292 176.356 174.090 -0.045 0.000 1.424 437 c CA 0.685 57.004 56.329 -0.017 0.000 1.782 437 c CB -1.745 40.765 42.510 -0.001 0.000 1.833 437 c HN 0.643 nan 8.230 nan 0.000 0.532 438 Q N 1.438 121.198 119.800 -0.067 0.000 2.291 438 Q HA 0.019 4.359 4.340 0.000 0.000 0.205 438 Q C 2.573 178.549 176.000 -0.039 0.000 0.970 438 Q CA 1.384 57.144 55.803 -0.071 0.000 0.876 438 Q CB -0.218 28.467 28.738 -0.089 0.000 0.935 438 Q HN 0.861 nan 8.270 nan 0.000 0.455 439 A N 0.839 123.644 122.820 -0.026 0.000 1.933 439 A HA -0.157 4.163 4.320 0.000 0.000 0.218 439 A C 1.068 178.651 177.584 -0.002 0.000 1.175 439 A CA 0.905 52.934 52.037 -0.012 0.000 0.628 439 A CB -0.053 18.943 19.000 -0.008 0.000 0.814 439 A HN 0.205 nan 8.150 nan 0.000 0.444 440 Q N -0.025 119.776 119.800 0.001 0.000 2.844 440 Q HA 0.588 4.928 4.340 0.000 0.000 0.235 440 Q C 0.982 176.995 176.000 0.022 0.000 1.336 440 Q CA 0.387 56.200 55.803 0.017 0.000 1.026 440 Q CB 0.466 29.220 28.738 0.026 0.000 1.513 440 Q HN 0.498 nan 8.270 nan 0.000 0.577 441 A N 2.051 124.884 122.820 0.021 0.000 1.872 441 A HA -0.104 4.216 4.320 0.000 0.000 0.214 441 A C 0.219 177.843 177.584 0.067 0.000 1.187 441 A CA 0.491 52.542 52.037 0.025 0.000 0.614 441 A CB 0.004 19.014 19.000 0.017 0.000 0.826 441 A HN 0.704 nan 8.150 nan 0.000 0.442 442 E N -1.564 118.680 120.200 0.074 0.000 3.117 442 E HA -0.147 4.203 4.350 0.000 0.000 0.156 442 E C -1.984 174.675 176.600 0.097 0.000 1.699 442 E CA 0.167 56.625 56.400 0.097 0.000 0.728 442 E CB -1.155 28.639 29.700 0.157 0.000 1.091 442 E HN 0.370 nan 8.360 nan 0.000 0.369 443 P HA -0.212 nan 4.420 nan 0.000 0.217 443 P C 0.248 177.591 177.300 0.072 0.000 1.158 443 P CA 1.450 64.586 63.100 0.059 0.000 0.887 443 P CB 0.163 31.888 31.700 0.043 0.000 0.792 444 N N -1.157 117.589 118.700 0.077 0.000 2.513 444 N HA 0.033 4.773 4.740 0.000 0.000 0.268 444 N C 1.346 176.925 175.510 0.115 0.000 1.180 444 N CA 0.297 53.397 53.050 0.083 0.000 0.948 444 N CB 0.208 38.746 38.487 0.085 0.000 1.083 444 N HN 0.089 nan 8.380 nan 0.000 0.455 445 S N 1.898 117.660 115.700 0.103 0.000 2.355 445 S HA -0.203 4.267 4.470 0.000 0.000 0.222 445 S C 1.015 175.685 174.600 0.117 0.000 1.031 445 S CA 1.655 59.931 58.200 0.127 0.000 0.993 445 S CB -0.419 62.835 63.200 0.090 0.000 0.859 445 S HN 0.869 nan 8.310 nan 0.000 0.453 446 H N 0.806 119.847 119.070 -0.048 0.000 4.884 446 H HA -0.257 4.299 4.556 0.000 0.000 0.061 446 H C 1.684 176.945 175.328 -0.111 0.000 0.590 446 H CA 2.296 58.281 56.048 -0.106 0.000 0.961 446 H CB -1.255 28.392 29.762 -0.191 0.000 0.443 446 H HN 0.420 nan 8.280 nan 0.000 0.794 447 R N -0.587 119.915 120.500 0.003 0.000 2.189 447 R HA 0.189 4.529 4.340 0.000 0.000 0.203 447 R C 2.258 178.574 176.300 0.027 0.000 1.012 447 R CA 0.996 57.089 56.100 -0.011 0.000 1.015 447 R CB 0.181 30.448 30.300 -0.055 0.000 0.938 447 R HN 0.409 nan 8.270 nan 0.000 0.472 448 c N 0.441 119.076 118.600 0.059 0.000 2.587 448 c HA 0.107 4.677 4.570 0.000 0.000 0.282 448 c C 0.567 174.673 174.090 0.026 0.000 1.277 448 c CA -0.198 56.168 56.329 0.062 0.000 1.702 448 c CB -0.724 41.839 42.510 0.088 0.000 2.113 448 c HN 0.536 nan 8.230 nan 0.000 0.490 449 N N 1.619 120.328 118.700 0.016 0.000 2.721 449 N HA -0.168 4.572 4.740 0.000 0.000 0.249 449 N C -0.783 174.729 175.510 0.003 0.000 1.072 449 N CA 0.962 54.009 53.050 -0.004 0.000 0.710 449 N CB -1.898 36.569 38.487 -0.033 0.000 0.993 449 N HN 0.720 nan 8.380 nan 0.000 0.547 450 N N -0.655 118.054 118.700 0.015 0.000 2.588 450 N HA 0.398 5.138 4.740 0.000 0.000 0.298 450 N C 0.608 176.129 175.510 0.018 0.000 1.718 450 N CA 0.336 53.395 53.050 0.014 0.000 0.888 450 N CB 0.877 39.374 38.487 0.017 0.000 1.389 450 N HN 0.344 nan 8.380 nan 0.000 0.491 451 G N 0.299 109.110 108.800 0.018 0.000 2.221 451 G HA2 -0.349 3.611 3.960 0.000 0.000 0.265 451 G HA3 -0.349 3.611 3.960 0.000 0.000 0.265 451 G C 0.717 175.632 174.900 0.025 0.000 1.041 451 G CA 0.580 45.691 45.100 0.019 0.000 0.807 451 G HN 0.380 nan 8.290 nan 0.000 0.502 452 N N 0.523 119.243 118.700 0.034 0.000 2.258 452 N HA 0.412 5.152 4.740 0.000 0.000 0.183 452 N C 1.392 176.929 175.510 0.045 0.000 1.029 452 N CA 1.872 54.948 53.050 0.043 0.000 0.857 452 N CB -0.172 38.349 38.487 0.058 0.000 1.008 452 N HN 1.762 nan 8.380 nan 0.000 0.433 453 G N 0.890 109.724 108.800 0.055 0.000 3.307 453 G HA2 0.181 4.141 3.960 0.000 0.000 0.686 453 G HA3 0.181 4.141 3.960 0.000 0.000 0.686 453 G C -0.171 174.776 174.900 0.077 0.000 0.983 453 G CA 0.132 45.267 45.100 0.057 0.000 0.804 453 G HN 1.040 nan 8.290 nan 0.000 0.531 454 T N -1.386 113.227 114.554 0.099 0.000 0.541 454 T HA 0.227 4.577 4.350 0.000 0.000 0.774 454 T C -0.432 174.398 174.700 0.217 0.000 0.992 454 T CA 1.026 63.202 62.100 0.127 0.000 4.077 454 T CB -0.639 68.272 68.868 0.073 0.000 2.303 454 T HN 2.335 nan 8.240 nan 0.000 0.398 455 F N 1.952 121.921 119.950 0.032 0.000 2.991 455 F HA 0.538 5.065 4.527 0.000 0.000 0.355 455 F C -0.828 174.992 175.800 0.033 0.000 1.262 455 F CA -0.061 57.963 58.000 0.040 0.000 1.127 455 F CB 1.278 40.308 39.000 0.049 0.000 1.447 455 F HN 1.016 nan 8.300 nan 0.000 0.584 456 E N 3.840 123.774 120.200 -0.444 0.000 2.256 456 E HA 0.494 4.844 4.350 0.000 0.000 0.268 456 E C -0.180 176.192 176.600 -0.380 0.000 0.877 456 E CA -1.014 55.184 56.400 -0.336 0.000 0.757 456 E CB 1.404 31.003 29.700 -0.167 0.000 1.183 456 E HN 0.819 nan 8.360 nan 0.000 0.418 457 c N 2.691 121.143 118.600 -0.247 0.000 4.331 457 c HA -0.067 4.503 4.570 0.000 0.000 0.293 457 c C 1.250 175.342 174.090 0.003 0.000 1.436 457 c CA 0.563 56.879 56.329 -0.020 0.000 1.993 457 c CB -2.483 40.086 42.510 0.099 0.000 1.266 457 c HN 1.560 nan 8.230 nan 0.000 0.795 458 G N -1.665 106.898 108.800 -0.394 0.000 2.370 458 G HA2 0.202 4.162 3.960 0.000 0.000 0.268 458 G HA3 0.202 4.162 3.960 0.000 0.000 0.268 458 G C -0.483 174.344 174.900 -0.121 0.000 1.122 458 G CA 0.436 45.398 45.100 -0.230 0.000 0.963 458 G HN 2.132 nan 8.290 nan 0.000 0.500 459 V N -0.774 118.930 119.914 -0.350 0.000 3.167 459 V HA 0.618 4.738 4.120 0.000 0.000 0.293 459 V C 0.651 176.772 176.094 0.046 0.000 1.379 459 V CA -0.197 62.099 62.300 -0.007 0.000 1.019 459 V CB 1.554 33.441 31.823 0.107 0.000 1.115 459 V HN 0.753 nan 8.190 nan 0.000 0.442 460 c N 3.413 122.100 118.600 0.145 0.000 2.694 460 c HA 0.583 5.153 4.570 0.000 0.000 0.324 460 c C 1.182 175.318 174.090 0.077 0.000 1.813 460 c CA -0.621 55.793 56.329 0.141 0.000 2.009 460 c CB 0.168 42.757 42.510 0.132 0.000 1.939 460 c HN 0.927 nan 8.230 nan 0.000 0.551 461 R N 0.000 120.539 120.500 0.065 0.000 2.786 461 R HA 0.000 4.340 4.340 0.000 0.000 0.208 461 R CA 0.000 56.124 56.100 0.039 0.000 0.921 461 R CB 0.000 30.321 30.300 0.035 0.000 0.687 461 R HN 0.000 nan 8.270 nan 0.000 0.535