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 1g7s_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKIRSPIVSV LGHVDHGKTT LLDHIRGSAV ASRXXXXITQ HIGATEIPMD DATA SEQUENCE VIEGICGDFL KKFSIRETLP GLFFIDTPGH EAFTTLRKRG GALADLAILI DATA SEQUENCE VDINEGFKPQ TQEALNILRM YRTPFVVAAN KIDRIHGWRV HEGRPFMETF DATA SEQUENCE SKQDIQVQQK LDTKVYELVG KLHEEGFESE RFDRVTDFAS QVSIIPISAI DATA SEQUENCE TGEGIPELLT MLMGLAQQYL REQLKIEEDS PARGTILEVK EETGLGMTID DATA SEQUENCE AVIYDGILRK DDTIAMMTSK DVISTRIRSL LKPRPLXXXX ESRKKFQKVD DATA SEQUENCE EVVAAAGIKI VAPGIDDVMA GSPLRVVTDP EKVREEILSE IEDIKIDTDE DATA SEQUENCE AGVVVKADTL GSLEAVVKIL RDMYVPIKVA DIGDVSRRDV VNAGIALQED DATA SEQUENCE RVYGAIIAFN VKVIPSAAQE LKNSDIKLFQ GNVIYRLMEE YEEWVRGIEE DATA SEQUENCE EKKKKWMEAI IKPASIRLIP KLVFRQSKPA IGGVEVLTGV IRQGYPLMND DATA SEQUENCE DGETVGTVES MQDKGENLKS ASRGQKVAMA IKDAVYGKTI HEGDTLYVDI DATA SEQUENCE PENHYHILKE QLXXXLTDEE LDLMDKIAEI KRKKNPD 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.297 176.300 -0.004 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.006 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.004 0.000 1.302 2 K N 0.372 120.769 120.400 -0.006 0.000 2.578 2 K HA 0.858 5.181 4.320 0.006 0.000 0.287 2 K C -1.866 174.730 176.600 -0.006 0.000 1.010 2 K CA -0.902 55.382 56.287 -0.004 0.000 0.889 2 K CB 1.572 34.070 32.500 -0.004 0.000 1.514 2 K HN 0.527 nan 8.250 nan 0.000 0.424 3 I N 2.110 122.677 120.570 -0.004 0.000 2.321 3 I HA 0.476 4.649 4.170 0.006 0.000 0.291 3 I C 0.773 176.884 176.117 -0.011 0.000 0.998 3 I CA -0.577 60.719 61.300 -0.007 0.000 1.227 3 I CB 1.402 39.401 38.000 -0.002 0.000 1.368 3 I HN 0.819 nan 8.210 nan 0.000 0.466 4 R N 3.395 123.881 120.500 -0.023 0.000 2.541 4 R HA 0.679 5.022 4.340 0.006 0.000 0.254 4 R C -0.328 175.950 176.300 -0.037 0.000 1.130 4 R CA -0.787 55.290 56.100 -0.037 0.000 1.152 4 R CB 0.375 30.635 30.300 -0.068 0.000 1.222 4 R HN 0.440 nan 8.270 nan 0.000 0.579 5 S N 1.493 117.165 115.700 -0.046 0.000 2.548 5 S HA 0.230 4.703 4.470 0.006 0.000 0.277 5 S C -2.189 172.379 174.600 -0.054 0.000 1.315 5 S CA -0.873 57.312 58.200 -0.025 0.000 1.050 5 S CB 0.989 64.206 63.200 0.027 0.000 0.918 5 S HN 0.455 nan 8.310 nan 0.000 0.497 6 P HA 0.209 nan 4.420 nan 0.000 0.271 6 P C -0.690 176.568 177.300 -0.069 0.000 1.216 6 P CA -0.041 63.018 63.100 -0.067 0.000 0.776 6 P CB 0.328 31.983 31.700 -0.074 0.000 0.881 7 I N 2.752 123.288 120.570 -0.056 0.000 2.365 7 I HA 0.222 4.395 4.170 0.006 0.000 0.291 7 I C -0.198 175.882 176.117 -0.061 0.000 1.004 7 I CA -0.481 60.829 61.300 0.016 0.000 1.311 7 I CB 1.045 39.065 38.000 0.034 0.000 1.401 7 I HN -0.030 nan 8.210 nan 0.000 0.491 8 V N 5.269 125.105 119.914 -0.130 0.000 2.483 8 V HA 0.344 4.467 4.120 0.006 0.000 0.297 8 V C 0.024 176.097 176.094 -0.035 0.000 1.027 8 V CA -0.613 61.579 62.300 -0.180 0.000 0.855 8 V CB 1.702 33.207 31.823 -0.530 0.000 0.995 8 V HN 0.861 nan 8.190 nan 0.000 0.424 9 S N 3.892 119.601 115.700 0.016 0.000 2.617 9 S HA 0.808 5.281 4.470 0.006 0.000 0.283 9 S C -0.610 174.025 174.600 0.058 0.000 1.189 9 S CA -0.755 57.475 58.200 0.051 0.000 1.036 9 S CB 1.973 65.197 63.200 0.040 0.000 1.014 9 S HN 0.439 nan 8.310 nan 0.000 0.522 10 V N 2.702 122.646 119.914 0.051 0.000 2.407 10 V HA 0.491 4.614 4.120 0.006 0.000 0.291 10 V C -0.927 175.130 176.094 -0.062 0.000 1.018 10 V CA -0.578 61.735 62.300 0.021 0.000 0.842 10 V CB 0.670 32.523 31.823 0.050 0.000 0.996 10 V HN 0.763 nan 8.190 nan 0.000 0.426 11 L N 3.525 124.665 121.223 -0.139 0.000 2.303 11 L HA 1.096 5.439 4.340 0.006 0.000 0.266 11 L C 0.514 177.234 176.870 -0.249 0.000 1.011 11 L CA -0.104 54.572 54.840 -0.273 0.000 0.818 11 L CB 1.852 43.642 42.059 -0.449 0.000 1.326 11 L HN 0.881 nan 8.230 nan 0.000 0.435 12 G N -1.342 107.277 108.800 -0.302 0.000 2.345 12 G HA2 0.101 4.064 3.960 0.006 0.000 0.310 12 G HA3 0.101 4.064 3.960 0.006 0.000 0.310 12 G C -1.614 173.144 174.900 -0.238 0.000 1.476 12 G CA -0.910 44.044 45.100 -0.243 0.000 0.978 12 G HN 0.762 nan 8.290 nan 0.000 0.656 13 H N 0.005 118.822 119.070 -0.422 0.000 2.871 13 H HA 0.278 4.838 4.556 0.007 0.000 0.355 13 H C 0.878 175.967 175.328 -0.397 0.000 1.092 13 H CA 0.900 56.649 56.048 -0.499 0.000 1.420 13 H CB 1.451 30.701 29.762 -0.854 0.000 1.400 13 H HN 0.558 nan 8.280 nan 0.000 0.604 14 V N 4.852 124.438 119.914 -0.547 0.000 2.814 14 V HA -0.154 3.969 4.120 0.006 0.000 0.307 14 V C 0.345 176.432 176.094 -0.011 0.000 1.089 14 V CA 1.043 63.201 62.300 -0.237 0.000 1.212 14 V CB 0.074 31.749 31.823 -0.247 0.000 0.912 14 V HN 1.119 nan 8.190 nan 0.000 0.497 15 D N 2.553 122.978 120.400 0.041 0.000 3.028 15 D HA -0.215 4.429 4.640 0.006 0.000 0.207 15 D C 0.866 177.296 176.300 0.218 0.000 1.100 15 D CA 1.750 55.821 54.000 0.117 0.000 0.995 15 D CB -1.325 39.554 40.800 0.133 0.000 1.108 15 D HN 0.963 nan 8.370 nan 0.000 0.421 16 H N -0.444 118.636 119.070 0.017 0.000 2.551 16 H HA 0.254 4.813 4.556 0.006 0.000 0.266 16 H C 1.902 177.211 175.328 -0.031 0.000 0.977 16 H CA 0.707 56.750 56.048 -0.008 0.000 1.163 16 H CB 0.619 30.371 29.762 -0.017 0.000 1.381 16 H HN 0.393 nan 8.280 nan 0.000 0.581 17 G N 0.830 109.680 108.800 0.083 0.000 2.198 17 G HA2 -0.205 3.758 3.960 0.006 0.000 0.156 17 G HA3 -0.205 3.758 3.960 0.006 0.000 0.156 17 G C 0.997 175.898 174.900 0.002 0.000 1.012 17 G CA 0.023 45.136 45.100 0.023 0.000 0.692 17 G HN 0.245 nan 8.290 nan 0.000 0.492 18 K N 0.089 120.489 120.400 0.000 0.000 2.020 18 K HA -0.111 4.213 4.320 0.006 0.000 0.212 18 K C 2.538 179.127 176.600 -0.019 0.000 1.050 18 K CA 2.066 58.343 56.287 -0.016 0.000 0.929 18 K CB -0.370 32.114 32.500 -0.026 0.000 0.714 18 K HN 0.341 nan 8.250 nan 0.000 0.443 19 T N 0.774 115.320 114.554 -0.013 0.000 2.701 19 T HA -0.121 4.233 4.350 0.006 0.000 0.263 19 T C 2.027 176.717 174.700 -0.016 0.000 1.040 19 T CA 1.890 63.981 62.100 -0.015 0.000 1.147 19 T CB -0.518 68.345 68.868 -0.008 0.000 0.865 19 T HN 0.284 nan 8.240 nan 0.000 0.426 20 T N 2.742 117.293 114.554 -0.006 0.000 2.699 20 T HA -0.115 4.238 4.350 0.006 0.000 0.268 20 T C 1.899 176.604 174.700 0.008 0.000 1.036 20 T CA 1.145 63.248 62.100 0.005 0.000 1.147 20 T CB -0.565 68.308 68.868 0.009 0.000 0.862 20 T HN 0.122 nan 8.240 nan 0.000 0.446 21 L N 0.931 122.143 121.223 -0.018 0.000 2.017 21 L HA 0.020 4.364 4.340 0.006 0.000 0.208 21 L C 2.175 179.001 176.870 -0.074 0.000 1.073 21 L CA 1.603 56.418 54.840 -0.042 0.000 0.745 21 L CB -0.807 41.215 42.059 -0.061 0.000 0.894 21 L HN 0.259 nan 8.230 nan 0.000 0.432 22 L N -0.654 120.511 121.223 -0.097 0.000 2.083 22 L HA -0.201 4.143 4.340 0.006 0.000 0.209 22 L C 2.262 179.065 176.870 -0.112 0.000 1.083 22 L CA 1.249 55.994 54.840 -0.159 0.000 0.752 22 L CB -0.878 41.113 42.059 -0.112 0.000 0.899 22 L HN 0.293 nan 8.230 nan 0.000 0.433 23 D N -1.238 119.130 120.400 -0.054 0.000 2.144 23 D HA -0.214 4.429 4.640 0.006 0.000 0.199 23 D C 2.096 178.370 176.300 -0.043 0.000 0.984 23 D CA 1.125 55.099 54.000 -0.044 0.000 0.834 23 D CB -0.239 40.545 40.800 -0.027 0.000 0.955 23 D HN 0.331 nan 8.370 nan 0.000 0.465 24 H N 0.619 119.641 119.070 -0.080 0.000 2.357 24 H HA -0.001 4.558 4.556 0.006 0.000 0.301 24 H C 2.266 177.545 175.328 -0.082 0.000 1.082 24 H CA 0.857 56.865 56.048 -0.066 0.000 1.342 24 H CB -0.045 29.684 29.762 -0.054 0.000 1.389 24 H HN 0.153 nan 8.280 nan 0.000 0.511 25 I N 0.061 120.646 120.570 0.026 0.000 2.252 25 I HA -0.216 3.957 4.170 0.006 0.000 0.245 25 I C 2.978 179.049 176.117 -0.076 0.000 1.102 25 I CA 0.735 62.001 61.300 -0.057 0.000 1.385 25 I CB -0.295 37.543 38.000 -0.271 0.000 1.064 25 I HN 0.113 nan 8.210 nan 0.000 0.414 26 R N 1.137 121.578 120.500 -0.099 0.000 2.080 26 R HA -0.179 4.165 4.340 0.006 0.000 0.236 26 R C 2.384 178.647 176.300 -0.061 0.000 1.137 26 R CA 1.939 57.997 56.100 -0.070 0.000 0.943 26 R CB -0.726 29.533 30.300 -0.068 0.000 0.846 26 R HN 0.447 nan 8.270 nan 0.000 0.431 27 G N -0.439 108.304 108.800 -0.095 0.000 2.476 27 G HA2 -0.278 3.685 3.960 0.006 0.000 0.218 27 G HA3 -0.278 3.685 3.960 0.006 0.000 0.218 27 G C 1.448 176.292 174.900 -0.092 0.000 1.164 27 G CA 1.105 46.133 45.100 -0.120 0.000 0.768 27 G HN 0.348 nan 8.290 nan 0.000 0.560 28 S N 0.722 116.377 115.700 -0.075 0.000 2.419 28 S HA 0.063 4.536 4.470 0.006 0.000 0.233 28 S C 2.638 177.238 174.600 -0.001 0.000 1.016 28 S CA 1.105 59.293 58.200 -0.019 0.000 0.974 28 S CB -0.185 63.037 63.200 0.037 0.000 0.786 28 S HN 0.626 nan 8.310 nan 0.000 0.492 29 A N 0.986 123.804 122.820 -0.003 0.000 1.855 29 A HA 0.057 4.381 4.320 0.006 0.000 0.213 29 A C 2.262 179.850 177.584 0.005 0.000 1.195 29 A CA 1.006 53.051 52.037 0.013 0.000 0.610 29 A CB -0.890 18.123 19.000 0.021 0.000 0.837 29 A HN 0.306 nan 8.150 nan 0.000 0.444 30 V N 0.291 120.199 119.914 -0.010 0.000 2.380 30 V HA -0.217 3.906 4.120 0.006 0.000 0.251 30 V C 1.998 178.085 176.094 -0.011 0.000 1.063 30 V CA 1.566 63.858 62.300 -0.013 0.000 1.055 30 V CB -1.148 30.659 31.823 -0.027 0.000 0.657 30 V HN 0.566 nan 8.190 nan 0.000 0.455 31 A N 0.340 123.151 122.820 -0.015 0.000 3.056 31 A HA 0.562 4.885 4.320 0.006 0.000 0.274 31 A C 0.596 178.182 177.584 0.003 0.000 1.661 31 A CA 0.668 52.699 52.037 -0.009 0.000 1.363 31 A CB -0.502 18.488 19.000 -0.017 0.000 1.139 31 A HN 0.686 nan 8.150 nan 0.000 0.598 32 S N -1.245 114.459 115.700 0.007 0.000 2.806 32 S HA 0.843 5.316 4.470 0.006 0.000 0.294 32 S C 0.013 174.621 174.600 0.014 0.000 1.239 32 S CA -0.041 58.167 58.200 0.014 0.000 1.052 32 S CB 0.481 63.693 63.200 0.021 0.000 1.332 32 S HN 1.543 nan 8.310 nan 0.000 0.516 39 T N 5.252 119.817 114.554 0.018 0.000 2.902 39 T HA 0.109 4.462 4.350 0.006 0.000 0.301 39 T C 0.059 174.666 174.700 -0.156 0.000 1.012 39 T CA -0.174 61.883 62.100 -0.072 0.000 1.151 39 T CB 0.360 69.183 68.868 -0.074 0.000 0.946 39 T HN 0.306 nan 8.240 nan 0.000 0.542 40 Q N 2.409 122.085 119.800 -0.208 0.000 2.222 40 Q HA 0.380 4.723 4.340 0.006 0.000 0.252 40 Q C -0.063 175.731 176.000 -0.344 0.000 0.926 40 Q CA -0.300 55.407 55.803 -0.160 0.000 0.899 40 Q CB 1.216 29.923 28.738 -0.052 0.000 1.250 40 Q HN 0.691 nan 8.270 nan 0.000 0.441 41 H N 0.733 119.839 119.070 0.061 0.000 2.821 41 H HA 0.408 4.968 4.556 0.006 0.000 0.373 41 H C -0.246 175.120 175.328 0.064 0.000 1.165 41 H CA -0.817 55.279 56.048 0.080 0.000 1.154 41 H CB 1.821 31.635 29.762 0.087 0.000 1.765 41 H HN 0.386 nan 8.280 nan 0.000 0.549 42 I N 1.358 122.057 120.570 0.214 0.000 2.396 42 I HA 0.068 4.242 4.170 0.006 0.000 0.289 42 I C 1.427 177.620 176.117 0.126 0.000 1.056 42 I CA 0.664 62.054 61.300 0.151 0.000 1.365 42 I CB 0.278 38.349 38.000 0.118 0.000 1.407 42 I HN 1.054 nan 8.210 nan 0.000 0.509 43 G N 4.897 113.749 108.800 0.086 0.000 2.155 43 G HA2 -0.088 3.875 3.960 0.006 0.000 0.257 43 G HA3 -0.088 3.875 3.960 0.006 0.000 0.257 43 G C 0.251 175.147 174.900 -0.006 0.000 0.983 43 G CA 0.390 45.521 45.100 0.052 0.000 0.676 43 G HN 1.145 nan 8.290 nan 0.000 0.528 44 A N -1.842 120.942 122.820 -0.060 0.000 2.609 44 A HA 0.911 5.234 4.320 0.006 0.000 0.291 44 A C -0.415 177.023 177.584 -0.244 0.000 1.096 44 A CA 0.367 52.223 52.037 -0.302 0.000 0.684 44 A CB 1.383 19.898 19.000 -0.808 0.000 1.282 44 A HN 0.931 nan 8.150 nan 0.000 0.412 45 T N 1.402 115.772 114.554 -0.306 0.000 2.881 45 T HA 0.471 4.824 4.350 0.006 0.000 0.291 45 T C -1.114 173.550 174.700 -0.060 0.000 0.990 45 T CA -0.350 61.696 62.100 -0.089 0.000 0.976 45 T CB 1.424 70.279 68.868 -0.022 0.000 0.970 45 T HN 0.557 nan 8.240 nan 0.000 0.438 46 E N 2.675 122.923 120.200 0.081 0.000 2.174 46 E HA 0.413 4.767 4.350 0.006 0.000 0.282 46 E C -1.012 175.704 176.600 0.194 0.000 0.992 46 E CA -0.735 55.772 56.400 0.178 0.000 0.803 46 E CB 0.914 30.816 29.700 0.336 0.000 1.090 46 E HN 0.420 nan 8.360 nan 0.000 0.396 47 I N 7.142 127.849 120.570 0.229 0.000 2.390 47 I HA 0.259 4.433 4.170 0.006 0.000 0.283 47 I C -2.291 173.925 176.117 0.166 0.000 1.016 47 I CA -2.445 58.971 61.300 0.194 0.000 1.151 47 I CB 1.284 39.434 38.000 0.250 0.000 1.293 47 I HN 0.173 nan 8.210 nan 0.000 0.458 48 P HA 0.057 nan 4.420 nan 0.000 0.268 48 P C 0.925 178.282 177.300 0.094 0.000 1.208 48 P CA -0.316 62.848 63.100 0.106 0.000 0.777 48 P CB 0.551 32.304 31.700 0.088 0.000 0.875 49 M N 3.080 122.728 119.600 0.080 0.000 2.202 49 M HA -0.198 4.285 4.480 0.006 0.000 0.262 49 M C 1.364 177.703 176.300 0.066 0.000 1.063 49 M CA 1.852 57.194 55.300 0.071 0.000 1.097 49 M CB -1.130 31.505 32.600 0.058 0.000 1.382 49 M HN 0.400 nan 8.290 nan 0.000 0.413 50 D N -1.399 119.037 120.400 0.060 0.000 2.178 50 D HA -0.126 4.517 4.640 0.006 0.000 0.202 50 D C 1.792 178.126 176.300 0.057 0.000 0.974 50 D CA 1.370 55.402 54.000 0.053 0.000 0.841 50 D CB -0.660 40.167 40.800 0.046 0.000 0.953 50 D HN 0.366 nan 8.370 nan 0.000 0.478 51 V N 1.439 121.391 119.914 0.064 0.000 2.379 51 V HA -0.181 3.943 4.120 0.006 0.000 0.245 51 V C 2.744 178.881 176.094 0.072 0.000 1.044 51 V CA 0.949 63.287 62.300 0.065 0.000 1.036 51 V CB -0.364 31.500 31.823 0.068 0.000 0.664 51 V HN 0.170 nan 8.190 nan 0.000 0.453 52 I N -0.032 120.589 120.570 0.085 0.000 2.208 52 I HA -0.253 3.921 4.170 0.006 0.000 0.245 52 I C 2.497 178.660 176.117 0.078 0.000 1.097 52 I CA 1.658 63.013 61.300 0.091 0.000 1.363 52 I CB -0.433 37.628 38.000 0.102 0.000 1.051 52 I HN 0.407 nan 8.210 nan 0.000 0.413 53 E N 0.709 120.950 120.200 0.069 0.000 2.150 53 E HA -0.134 4.219 4.350 0.006 0.000 0.193 53 E C 2.303 178.940 176.600 0.061 0.000 0.985 53 E CA 1.073 57.511 56.400 0.062 0.000 0.814 53 E CB -0.255 29.477 29.700 0.054 0.000 0.752 53 E HN 0.608 nan 8.360 nan 0.000 0.466 54 G N 1.063 109.898 108.800 0.059 0.000 2.421 54 G HA2 -0.166 3.797 3.960 0.006 0.000 0.217 54 G HA3 -0.166 3.797 3.960 0.006 0.000 0.217 54 G C 1.569 176.507 174.900 0.064 0.000 1.143 54 G CA 0.255 45.389 45.100 0.056 0.000 0.784 54 G HN 0.096 nan 8.290 nan 0.000 0.541 55 I N 0.506 121.118 120.570 0.071 0.000 2.339 55 I HA 0.019 4.192 4.170 0.006 0.000 0.245 55 I C 0.830 176.999 176.117 0.087 0.000 1.096 55 I CA -0.058 61.290 61.300 0.079 0.000 1.408 55 I CB -0.087 37.961 38.000 0.080 0.000 1.092 55 I HN 0.018 nan 8.210 nan 0.000 0.423 56 C N 2.051 121.405 119.300 0.089 0.000 2.593 56 C HA 0.403 4.866 4.460 0.006 0.000 0.409 56 C C 1.561 176.617 174.990 0.111 0.000 1.304 56 C CA -0.936 58.147 59.018 0.108 0.000 2.007 56 C CB -0.235 27.558 27.740 0.088 0.000 2.614 56 C HN 0.546 nan 8.230 nan 0.000 0.585 57 G N 1.801 110.686 108.800 0.142 0.000 2.820 57 G HA2 0.013 3.977 3.960 0.006 0.000 0.158 57 G HA3 0.013 3.977 3.960 0.006 0.000 0.158 57 G C 0.653 175.619 174.900 0.110 0.000 1.715 57 G CA 0.162 45.331 45.100 0.115 0.000 1.057 57 G HN 0.765 nan 8.290 nan 0.000 0.525 58 D N -0.400 120.063 120.400 0.104 0.000 2.340 58 D HA 0.026 4.669 4.640 0.006 0.000 0.220 58 D C 1.671 178.051 176.300 0.133 0.000 1.039 58 D CA -0.053 53.996 54.000 0.082 0.000 0.866 58 D CB 0.137 40.968 40.800 0.051 0.000 0.913 58 D HN 0.303 nan 8.370 nan 0.000 0.523 59 F N 0.989 120.922 119.950 -0.029 0.000 2.216 59 F HA -0.118 4.413 4.527 0.006 0.000 0.300 59 F C 2.000 177.715 175.800 -0.142 0.000 1.085 59 F CA 0.398 58.362 58.000 -0.059 0.000 1.326 59 F CB 0.275 39.276 39.000 0.002 0.000 1.027 59 F HN -0.079 nan 8.300 nan 0.000 0.497 60 L N 0.605 121.812 121.223 -0.027 0.000 2.291 60 L HA -0.171 4.172 4.340 0.006 0.000 0.214 60 L C 2.022 178.801 176.870 -0.153 0.000 1.120 60 L CA 0.961 55.728 54.840 -0.122 0.000 0.799 60 L CB -0.383 41.688 42.059 0.019 0.000 0.925 60 L HN 0.077 nan 8.230 nan 0.000 0.446 61 K N 0.516 120.864 120.400 -0.088 0.000 2.442 61 K HA -0.214 4.110 4.320 0.006 0.000 0.199 61 K C 1.694 178.206 176.600 -0.147 0.000 1.044 61 K CA 1.342 57.584 56.287 -0.074 0.000 0.941 61 K CB -0.078 32.406 32.500 -0.026 0.000 0.759 61 K HN 0.485 nan 8.250 nan 0.000 0.472 62 K N 0.030 120.226 120.400 -0.340 0.000 2.459 62 K HA 0.010 4.333 4.320 0.006 0.000 0.193 62 K C -0.055 176.308 176.600 -0.395 0.000 1.030 62 K CA 0.356 56.395 56.287 -0.412 0.000 1.026 62 K CB 0.150 32.315 32.500 -0.559 0.000 0.809 62 K HN -0.058 nan 8.250 nan 0.000 0.504 63 F N 2.428 122.331 119.950 -0.079 0.000 2.332 63 F HA 0.158 4.688 4.527 0.005 0.000 0.368 63 F C 1.352 177.118 175.800 -0.055 0.000 1.110 63 F CA -1.180 56.766 58.000 -0.090 0.000 1.087 63 F CB 1.693 40.618 39.000 -0.124 0.000 1.235 63 F HN 0.071 nan 8.300 nan 0.000 0.470 64 S N 1.978 117.759 115.700 0.135 0.000 2.419 64 S HA -0.217 4.257 4.470 0.006 0.000 0.233 64 S C 1.800 176.436 174.600 0.060 0.000 1.016 64 S CA 1.197 59.439 58.200 0.071 0.000 0.974 64 S CB -0.564 62.663 63.200 0.044 0.000 0.786 64 S HN 0.622 nan 8.310 nan 0.000 0.492 65 I N 3.099 123.703 120.570 0.056 0.000 2.530 65 I HA -0.158 4.015 4.170 0.006 0.000 0.257 65 I C 2.417 178.554 176.117 0.033 0.000 1.179 65 I CA 1.303 62.619 61.300 0.027 0.000 1.440 65 I CB -1.156 36.841 38.000 -0.005 0.000 1.087 65 I HN 0.390 nan 8.210 nan 0.000 0.440 66 R N 1.234 121.767 120.500 0.056 0.000 2.200 66 R HA -0.132 4.211 4.340 0.006 0.000 0.234 66 R C 1.257 177.582 176.300 0.041 0.000 1.127 66 R CA 1.398 57.530 56.100 0.053 0.000 0.989 66 R CB -0.886 29.458 30.300 0.073 0.000 0.869 66 R HN 0.428 nan 8.270 nan 0.000 0.459 67 E N 0.966 121.188 120.200 0.037 0.000 2.482 67 E HA -0.051 4.302 4.350 0.006 0.000 0.196 67 E C 1.144 177.758 176.600 0.024 0.000 1.047 67 E CA 1.446 57.863 56.400 0.029 0.000 0.869 67 E CB 0.563 30.279 29.700 0.026 0.000 0.836 67 E HN 0.669 nan 8.360 nan 0.000 0.520 68 T N -2.750 111.817 114.554 0.022 0.000 3.043 68 T HA 0.290 4.643 4.350 0.006 0.000 0.272 68 T C 0.719 175.428 174.700 0.016 0.000 0.990 68 T CA -0.266 61.844 62.100 0.017 0.000 0.897 68 T CB 0.087 68.963 68.868 0.013 0.000 1.111 68 T HN -0.117 nan 8.240 nan 0.000 0.529 69 L N 1.544 122.778 121.223 0.019 0.000 2.325 69 L HA 0.458 4.802 4.340 0.006 0.000 0.278 69 L C -1.764 175.123 176.870 0.028 0.000 1.023 69 L CA -2.585 52.265 54.840 0.017 0.000 0.811 69 L CB 1.932 43.998 42.059 0.012 0.000 1.249 69 L HN -0.164 nan 8.230 nan 0.000 0.431 70 P HA 0.030 nan 4.420 nan 0.000 0.219 70 P C 0.531 177.869 177.300 0.063 0.000 1.150 70 P CA 0.507 63.635 63.100 0.046 0.000 0.814 70 P CB 0.425 32.152 31.700 0.046 0.000 0.787 71 G N -2.074 106.762 108.800 0.061 0.000 2.404 71 G HA2 0.321 4.285 3.960 0.006 0.000 0.253 71 G HA3 0.321 4.285 3.960 0.006 0.000 0.253 71 G C -2.145 172.791 174.900 0.060 0.000 1.253 71 G CA -0.718 44.430 45.100 0.080 0.000 0.917 71 G HN 0.017 nan 8.290 nan 0.000 0.480 72 L N 0.213 121.482 121.223 0.077 0.000 2.385 72 L HA 0.598 4.942 4.340 0.006 0.000 0.273 72 L C -1.282 175.585 176.870 -0.004 0.000 0.990 72 L CA -0.645 54.161 54.840 -0.055 0.000 0.821 72 L CB 2.415 44.359 42.059 -0.191 0.000 1.279 72 L HN 0.499 nan 8.230 nan 0.000 0.412 73 F N 3.802 123.607 119.950 -0.242 0.000 2.303 73 F HA 0.471 5.002 4.527 0.006 0.000 0.368 73 F C -0.594 175.074 175.800 -0.219 0.000 1.105 73 F CA -0.522 57.384 58.000 -0.156 0.000 1.153 73 F CB 0.285 39.194 39.000 -0.151 0.000 1.362 73 F HN 0.141 nan 8.300 nan 0.000 0.511 74 F N 6.150 125.977 119.950 -0.205 0.000 2.420 74 F HA 0.306 4.837 4.527 0.006 0.000 0.352 74 F C 0.344 175.983 175.800 -0.269 0.000 1.108 74 F CA -0.697 57.208 58.000 -0.158 0.000 1.162 74 F CB 0.510 39.449 39.000 -0.103 0.000 1.118 74 F HN 0.129 nan 8.300 nan 0.000 0.510 75 I N 3.761 124.350 120.570 0.032 0.000 2.352 75 I HA 0.056 4.229 4.170 0.006 0.000 0.290 75 I C -0.050 176.090 176.117 0.037 0.000 1.036 75 I CA -0.387 60.918 61.300 0.009 0.000 1.336 75 I CB 0.733 38.778 38.000 0.075 0.000 1.407 75 I HN 0.481 nan 8.210 nan 0.000 0.497 76 D N 4.915 125.319 120.400 0.005 0.000 2.688 76 D HA -0.014 4.629 4.640 0.006 0.000 0.228 76 D C 0.926 177.245 176.300 0.032 0.000 1.116 76 D CA 0.083 54.092 54.000 0.015 0.000 1.023 76 D CB -0.187 40.615 40.800 0.002 0.000 1.100 76 D HN 0.508 nan 8.370 nan 0.000 0.487 77 T N 1.876 116.457 114.554 0.045 0.000 2.427 77 T HA -0.127 4.226 4.350 0.006 0.000 0.200 77 T C -1.839 172.896 174.700 0.058 0.000 1.034 77 T CA -0.780 61.356 62.100 0.061 0.000 1.177 77 T CB 0.104 69.006 68.868 0.058 0.000 0.993 77 T HN 0.139 nan 8.240 nan 0.000 0.447 78 P HA -0.074 nan 4.420 nan 0.000 0.287 78 P C 1.330 178.658 177.300 0.046 0.000 1.639 78 P CA 0.636 63.771 63.100 0.058 0.000 1.314 78 P CB -0.205 31.533 31.700 0.064 0.000 0.776 79 G N -0.650 108.172 108.800 0.037 0.000 3.206 79 G HA2 -0.279 3.684 3.960 0.006 0.000 0.215 79 G HA3 -0.279 3.684 3.960 0.006 0.000 0.215 79 G C 0.724 175.638 174.900 0.023 0.000 1.165 79 G CA 1.302 46.418 45.100 0.026 0.000 0.754 79 G HN 0.948 nan 8.290 nan 0.000 0.999 80 H N -0.767 118.314 119.070 0.018 0.000 2.726 80 H HA 0.677 5.236 4.556 0.006 0.000 0.244 80 H C 1.202 176.548 175.328 0.030 0.000 1.669 80 H CA 1.064 57.119 56.048 0.011 0.000 1.293 80 H CB -1.353 28.406 29.762 -0.004 0.000 1.640 80 H HN 1.651 nan 8.280 nan 0.000 0.553 81 E N -0.289 119.938 120.200 0.045 0.000 2.604 81 E HA -0.210 4.143 4.350 0.006 0.000 0.255 81 E C 1.844 178.559 176.600 0.192 0.000 1.164 81 E CA 1.871 58.326 56.400 0.091 0.000 0.737 81 E CB -2.823 26.903 29.700 0.044 0.000 1.317 81 E HN 2.191 nan 8.360 nan 0.000 0.417 82 A N -0.374 122.520 122.820 0.124 0.000 1.848 82 A HA 0.171 4.494 4.320 0.006 0.000 0.217 82 A C 2.205 179.838 177.584 0.083 0.000 1.220 82 A CA 3.792 55.872 52.037 0.071 0.000 0.645 82 A CB -0.634 18.386 19.000 0.033 0.000 0.842 82 A HN 2.344 nan 8.150 nan 0.000 0.451 83 F N -2.062 117.899 119.950 0.018 0.000 2.574 83 F HA -0.335 4.196 4.527 0.006 0.000 0.630 83 F C 1.223 177.038 175.800 0.026 0.000 0.496 83 F CA 2.827 60.835 58.000 0.014 0.000 0.836 83 F CB -2.585 36.412 39.000 -0.004 0.000 1.679 83 F HN 0.583 nan 8.300 nan 0.000 0.260 84 T N -2.864 111.376 114.554 -0.524 0.000 3.085 84 T HA 0.095 4.449 4.350 0.006 0.000 0.263 84 T C 1.369 176.008 174.700 -0.102 0.000 1.127 84 T CA 1.274 63.174 62.100 -0.332 0.000 1.103 84 T CB -0.458 68.138 68.868 -0.454 0.000 0.921 84 T HN 0.615 nan 8.240 nan 0.000 0.510 85 T N 2.310 116.826 114.554 -0.064 0.000 3.035 85 T HA 0.193 4.546 4.350 0.006 0.000 0.268 85 T C 0.741 175.449 174.700 0.012 0.000 1.109 85 T CA 0.287 62.377 62.100 -0.017 0.000 1.119 85 T CB -0.236 68.632 68.868 0.001 0.000 0.900 85 T HN 0.264 nan 8.240 nan 0.000 0.503 86 L N 4.248 125.495 121.223 0.040 0.000 2.416 86 L HA 0.257 4.601 4.340 0.006 0.000 0.243 86 L C 0.816 177.689 176.870 0.005 0.000 1.373 86 L CA 0.441 55.310 54.840 0.049 0.000 1.227 86 L CB -1.455 40.659 42.059 0.092 0.000 1.428 86 L HN 0.400 nan 8.230 nan 0.000 0.425 87 R N 0.550 121.033 120.500 -0.029 0.000 2.856 87 R HA 0.840 5.183 4.340 0.006 0.000 0.258 87 R C -0.546 175.680 176.300 -0.122 0.000 1.066 87 R CA -0.984 55.058 56.100 -0.097 0.000 1.045 87 R CB 2.406 32.654 30.300 -0.088 0.000 1.178 87 R HN 0.085 nan 8.270 nan 0.000 0.499 88 K N -0.452 119.827 120.400 -0.200 0.000 2.533 88 K HA 0.392 4.715 4.320 0.006 0.000 0.272 88 K C -1.001 175.487 176.600 -0.187 0.000 0.985 88 K CA -0.693 55.463 56.287 -0.219 0.000 0.876 88 K CB 1.978 34.218 32.500 -0.432 0.000 1.452 88 K HN 0.752 nan 8.250 nan 0.000 0.439 89 R N 0.900 121.332 120.500 -0.113 0.000 2.638 89 R HA 0.239 4.582 4.340 0.006 0.000 0.351 89 R C 0.955 177.172 176.300 -0.138 0.000 0.871 89 R CA 1.579 57.628 56.100 -0.085 0.000 1.091 89 R CB -1.588 28.698 30.300 -0.023 0.000 0.900 89 R HN 1.040 nan 8.270 nan 0.000 0.405 90 G N 0.594 109.303 108.800 -0.152 0.000 4.244 90 G HA2 0.034 3.998 3.960 0.006 0.000 0.222 90 G HA3 0.034 3.998 3.960 0.006 0.000 0.222 90 G C 0.973 175.689 174.900 -0.307 0.000 1.665 90 G CA 0.518 45.514 45.100 -0.175 0.000 1.315 90 G HN 1.806 nan 8.290 nan 0.000 0.637 91 G N 0.209 108.755 108.800 -0.423 0.000 3.377 91 G HA2 0.775 4.738 3.960 0.006 0.000 0.182 91 G HA3 0.775 4.738 3.960 0.006 0.000 0.182 91 G C 0.238 174.675 174.900 -0.771 0.000 1.166 91 G CA 0.999 45.596 45.100 -0.838 0.000 0.771 91 G HN 1.812 nan 8.290 nan 0.000 0.701 92 A N -0.540 121.940 122.820 -0.566 0.000 2.316 92 A HA 0.583 4.907 4.320 0.006 0.000 0.284 92 A C 1.053 178.506 177.584 -0.218 0.000 1.115 92 A CA -0.377 51.502 52.037 -0.264 0.000 0.812 92 A CB 1.142 20.124 19.000 -0.029 0.000 1.064 92 A HN 0.916 nan 8.150 nan 0.000 0.489 93 L N 2.288 123.416 121.223 -0.158 0.000 2.109 93 L HA 0.193 4.537 4.340 0.006 0.000 0.207 93 L C 1.530 178.329 176.870 -0.119 0.000 1.086 93 L CA 1.971 56.707 54.840 -0.174 0.000 0.760 93 L CB -0.640 41.374 42.059 -0.074 0.000 0.910 93 L HN 0.732 nan 8.230 nan 0.000 0.437 94 A N -0.427 122.360 122.820 -0.054 0.000 2.425 94 A HA 0.146 4.470 4.320 0.006 0.000 0.249 94 A C 0.752 178.302 177.584 -0.057 0.000 1.084 94 A CA 0.047 52.064 52.037 -0.033 0.000 0.781 94 A CB -0.015 18.986 19.000 0.002 0.000 1.019 94 A HN 0.455 nan 8.150 nan 0.000 0.490 95 D N 0.810 121.175 120.400 -0.060 0.000 2.271 95 D HA 0.167 4.810 4.640 0.006 0.000 0.206 95 D C 0.221 176.492 176.300 -0.049 0.000 0.967 95 D CA 1.115 55.078 54.000 -0.061 0.000 0.867 95 D CB 0.171 40.936 40.800 -0.060 0.000 0.960 95 D HN 0.481 nan 8.370 nan 0.000 0.509 96 L N -0.560 120.638 121.223 -0.043 0.000 2.479 96 L HA 0.679 5.023 4.340 0.006 0.000 0.255 96 L C -1.049 175.818 176.870 -0.005 0.000 1.026 96 L CA -0.995 53.830 54.840 -0.024 0.000 0.842 96 L CB 2.445 44.482 42.059 -0.037 0.000 1.444 96 L HN -0.222 nan 8.230 nan 0.000 0.409 97 A N 1.188 124.034 122.820 0.044 0.000 2.556 97 A HA 0.884 5.207 4.320 0.006 0.000 0.294 97 A C -1.468 176.173 177.584 0.095 0.000 1.091 97 A CA -0.438 51.629 52.037 0.050 0.000 0.704 97 A CB 1.737 20.742 19.000 0.009 0.000 1.300 97 A HN 0.578 nan 8.150 nan 0.000 0.406 98 I N 1.471 122.081 120.570 0.067 0.000 2.389 98 I HA 0.321 4.495 4.170 0.006 0.000 0.288 98 I C -0.768 175.354 176.117 0.008 0.000 0.999 98 I CA -0.366 60.979 61.300 0.074 0.000 1.129 98 I CB 1.654 39.707 38.000 0.088 0.000 1.288 98 I HN 0.573 nan 8.210 nan 0.000 0.444 99 L N 7.996 129.229 121.223 0.016 0.000 2.259 99 L HA 0.536 4.880 4.340 0.006 0.000 0.288 99 L C -0.512 176.321 176.870 -0.062 0.000 1.051 99 L CA -0.456 54.327 54.840 -0.094 0.000 0.824 99 L CB 0.492 42.470 42.059 -0.135 0.000 1.206 99 L HN 0.531 nan 8.230 nan 0.000 0.429 100 I N 5.342 125.866 120.570 -0.077 0.000 2.396 100 I HA 0.363 4.537 4.170 0.006 0.000 0.292 100 I C -0.411 175.697 176.117 -0.016 0.000 0.999 100 I CA -0.541 60.736 61.300 -0.038 0.000 1.310 100 I CB 1.697 39.685 38.000 -0.019 0.000 1.404 100 I HN 0.276 nan 8.210 nan 0.000 0.496 101 V N 4.467 124.379 119.914 -0.003 0.000 2.760 101 V HA 0.196 4.320 4.120 0.006 0.000 0.309 101 V C -0.417 175.605 176.094 -0.120 0.000 1.077 101 V CA -0.815 61.507 62.300 0.038 0.000 0.910 101 V CB 2.286 34.094 31.823 -0.024 0.000 1.008 101 V HN 0.667 nan 8.190 nan 0.000 0.424 102 D N 3.105 123.231 120.400 -0.457 0.000 2.358 102 D HA 0.120 4.763 4.640 0.006 0.000 0.258 102 D C 1.036 177.179 176.300 -0.261 0.000 1.223 102 D CA 0.118 53.811 54.000 -0.511 0.000 0.886 102 D CB 1.349 41.605 40.800 -0.907 0.000 1.120 102 D HN 0.610 nan 8.370 nan 0.000 0.482 103 I N 4.257 124.727 120.570 -0.167 0.000 2.567 103 I HA -0.266 3.908 4.170 0.006 0.000 0.257 103 I C 1.342 177.416 176.117 -0.073 0.000 1.184 103 I CA 0.772 62.013 61.300 -0.098 0.000 1.451 103 I CB 0.172 38.112 38.000 -0.100 0.000 1.089 103 I HN 0.358 nan 8.210 nan 0.000 0.441 104 N N 0.106 118.748 118.700 -0.098 0.000 2.395 104 N HA -0.071 4.673 4.740 0.006 0.000 0.175 104 N C 1.475 176.955 175.510 -0.051 0.000 1.029 104 N CA 0.630 53.646 53.050 -0.057 0.000 0.897 104 N CB 0.051 38.505 38.487 -0.055 0.000 0.991 104 N HN 0.411 nan 8.380 nan 0.000 0.441 105 E N 0.621 120.761 120.200 -0.100 0.000 2.166 105 E HA 0.123 4.477 4.350 0.006 0.000 0.192 105 E C 1.060 177.657 176.600 -0.004 0.000 0.967 105 E CA 0.318 56.679 56.400 -0.065 0.000 0.840 105 E CB 0.372 29.998 29.700 -0.123 0.000 0.795 105 E HN 0.281 nan 8.360 nan 0.000 0.470 106 G N 1.028 109.829 108.800 0.001 0.000 2.725 106 G HA2 -0.278 3.685 3.960 0.006 0.000 0.220 106 G HA3 -0.278 3.685 3.960 0.006 0.000 0.220 106 G C -0.512 174.497 174.900 0.182 0.000 1.357 106 G CA -0.394 44.770 45.100 0.107 0.000 0.866 106 G HN 0.125 nan 8.290 nan 0.000 0.548 107 F N 1.787 121.752 119.950 0.025 0.000 2.578 107 F HA 0.439 4.969 4.527 0.005 0.000 0.381 107 F C 1.276 177.076 175.800 -0.000 0.000 1.069 107 F CA 0.495 58.509 58.000 0.023 0.000 1.231 107 F CB 0.846 39.849 39.000 0.006 0.000 1.086 107 F HN 0.342 nan 8.300 nan 0.000 0.564 108 K N 5.545 125.917 120.400 -0.047 0.000 2.313 108 K HA 0.377 4.701 4.320 0.006 0.000 0.235 108 K C -1.779 174.845 176.600 0.039 0.000 1.035 108 K CA -1.932 54.288 56.287 -0.112 0.000 0.868 108 K CB 0.688 32.806 32.500 -0.637 0.000 1.232 108 K HN 0.098 nan 8.250 nan 0.000 0.459 109 P HA -0.164 nan 4.420 nan 0.000 0.216 109 P C 0.978 178.450 177.300 0.286 0.000 1.157 109 P CA 1.687 64.965 63.100 0.298 0.000 0.880 109 P CB 0.324 32.181 31.700 0.262 0.000 0.791 110 Q N -1.421 118.544 119.800 0.274 0.000 2.170 110 Q HA -0.115 4.228 4.340 0.006 0.000 0.203 110 Q C 2.024 178.005 176.000 -0.033 0.000 0.976 110 Q CA 1.818 57.701 55.803 0.134 0.000 0.858 110 Q CB -0.784 27.958 28.738 0.005 0.000 0.907 110 Q HN 0.292 nan 8.270 nan 0.000 0.433 111 T N 0.490 114.961 114.554 -0.139 0.000 2.708 111 T HA -0.222 4.131 4.350 0.006 0.000 0.266 111 T C 1.716 176.206 174.700 -0.350 0.000 1.037 111 T CA 1.346 63.177 62.100 -0.448 0.000 1.146 111 T CB -0.168 68.145 68.868 -0.923 0.000 0.865 111 T HN 0.315 nan 8.240 nan 0.000 0.435 112 Q N 0.335 120.083 119.800 -0.087 0.000 2.167 112 Q HA -0.141 4.202 4.340 0.006 0.000 0.202 112 Q C 2.294 178.272 176.000 -0.036 0.000 0.970 112 Q CA 1.318 57.142 55.803 0.036 0.000 0.855 112 Q CB -0.016 28.649 28.738 -0.121 0.000 0.911 112 Q HN 0.495 nan 8.270 nan 0.000 0.438 113 E N -0.072 120.181 120.200 0.089 0.000 2.077 113 E HA -0.173 4.181 4.350 0.006 0.000 0.193 113 E C 1.639 178.300 176.600 0.101 0.000 0.989 113 E CA 1.451 57.972 56.400 0.202 0.000 0.800 113 E CB -0.186 29.707 29.700 0.323 0.000 0.746 113 E HN 0.436 nan 8.360 nan 0.000 0.452 114 A N 0.723 123.481 122.820 -0.103 0.000 1.930 114 A HA -0.103 4.221 4.320 0.006 0.000 0.217 114 A C 2.268 179.682 177.584 -0.284 0.000 1.175 114 A CA 1.070 52.903 52.037 -0.340 0.000 0.627 114 A CB -0.681 17.966 19.000 -0.589 0.000 0.815 114 A HN 0.404 nan 8.150 nan 0.000 0.443 115 L N -0.089 120.984 121.223 -0.251 0.000 2.017 115 L HA -0.213 4.130 4.340 0.006 0.000 0.208 115 L C 2.008 178.798 176.870 -0.134 0.000 1.073 115 L CA 1.800 56.475 54.840 -0.275 0.000 0.745 115 L CB -0.580 41.448 42.059 -0.052 0.000 0.894 115 L HN 0.413 nan 8.230 nan 0.000 0.432 116 N N 0.157 118.829 118.700 -0.048 0.000 2.223 116 N HA -0.174 4.569 4.740 0.006 0.000 0.185 116 N C 1.761 177.222 175.510 -0.082 0.000 1.016 116 N CA 1.327 54.365 53.050 -0.021 0.000 0.863 116 N CB -0.195 38.285 38.487 -0.013 0.000 0.983 116 N HN 0.396 nan 8.380 nan 0.000 0.429 117 I N 0.631 121.148 120.570 -0.087 0.000 2.406 117 I HA -0.126 4.047 4.170 0.006 0.000 0.249 117 I C 1.979 177.992 176.117 -0.174 0.000 1.122 117 I CA 0.440 61.641 61.300 -0.164 0.000 1.431 117 I CB 0.040 38.084 38.000 0.073 0.000 1.087 117 I HN 0.028 nan 8.210 nan 0.000 0.424 118 L N 0.490 121.615 121.223 -0.162 0.000 2.046 118 L HA -0.203 4.140 4.340 0.006 0.000 0.208 118 L C 2.747 179.600 176.870 -0.029 0.000 1.077 118 L CA 1.498 56.234 54.840 -0.174 0.000 0.747 118 L CB -0.639 41.083 42.059 -0.562 0.000 0.896 118 L HN 0.312 nan 8.230 nan 0.000 0.432 119 R N -0.196 120.325 120.500 0.034 0.000 2.075 119 R HA -0.155 4.188 4.340 0.006 0.000 0.232 119 R C 2.220 178.542 176.300 0.037 0.000 1.126 119 R CA 1.245 57.453 56.100 0.180 0.000 0.963 119 R CB -0.649 29.816 30.300 0.276 0.000 0.858 119 R HN 0.195 nan 8.270 nan 0.000 0.435 120 M N 0.507 120.054 119.600 -0.088 0.000 2.073 120 M HA -0.190 4.294 4.480 0.006 0.000 0.258 120 M C 1.050 177.299 176.300 -0.085 0.000 1.070 120 M CA 1.912 57.094 55.300 -0.197 0.000 1.103 120 M CB -0.065 32.249 32.600 -0.478 0.000 1.321 120 M HN 0.273 nan 8.290 nan 0.000 0.405 121 Y N -0.535 119.761 120.300 -0.006 0.000 2.495 121 Y HA 0.199 4.752 4.550 0.006 0.000 0.293 121 Y C 0.279 176.167 175.900 -0.020 0.000 1.186 121 Y CA -0.686 57.401 58.100 -0.021 0.000 1.266 121 Y CB 0.024 38.466 38.460 -0.030 0.000 1.101 121 Y HN 0.227 nan 8.280 nan 0.000 0.517 122 R N 0.374 120.950 120.500 0.128 0.000 3.502 122 R HA -0.202 4.141 4.340 0.006 0.000 0.266 122 R C 0.241 176.557 176.300 0.026 0.000 1.077 122 R CA 0.921 57.065 56.100 0.073 0.000 0.718 122 R CB -2.083 28.242 30.300 0.042 0.000 1.120 122 R HN 0.177 nan 8.270 nan 0.000 0.457 123 T N 0.770 115.363 114.554 0.065 0.000 2.761 123 T HA 0.360 4.713 4.350 0.006 0.000 0.296 123 T C -2.147 172.581 174.700 0.047 0.000 0.934 123 T CA -1.830 60.284 62.100 0.023 0.000 1.091 123 T CB 0.884 69.781 68.868 0.049 0.000 0.896 123 T HN -0.066 nan 8.240 nan 0.000 0.515 124 P HA 0.335 nan 4.420 nan 0.000 0.268 124 P C -0.952 176.384 177.300 0.060 0.000 1.205 124 P CA -0.166 62.811 63.100 -0.204 0.000 0.771 124 P CB 0.171 31.582 31.700 -0.482 0.000 0.858 125 F N 0.672 120.529 119.950 -0.154 0.000 2.686 125 F HA 0.766 5.296 4.527 0.005 0.000 0.311 125 F C -1.853 173.875 175.800 -0.119 0.000 1.128 125 F CA -1.376 56.550 58.000 -0.123 0.000 0.946 125 F CB 0.606 39.521 39.000 -0.141 0.000 1.336 125 F HN 0.117 nan 8.300 nan 0.000 0.457 126 V N 1.515 121.438 119.914 0.014 0.000 2.960 126 V HA 0.763 4.886 4.120 0.006 0.000 0.315 126 V C -1.226 174.921 176.094 0.089 0.000 1.087 126 V CA -0.937 61.325 62.300 -0.064 0.000 0.982 126 V CB 2.462 34.278 31.823 -0.011 0.000 1.039 126 V HN 0.792 nan 8.190 nan 0.000 0.437 127 V N 3.869 123.802 119.914 0.032 0.000 2.417 127 V HA 0.714 4.837 4.120 0.006 0.000 0.291 127 V C 0.240 176.338 176.094 0.005 0.000 1.024 127 V CA -0.421 61.917 62.300 0.064 0.000 0.861 127 V CB 1.514 33.383 31.823 0.077 0.000 0.985 127 V HN 0.986 nan 8.190 nan 0.000 0.436 128 A N 4.420 127.235 122.820 -0.007 0.000 2.280 128 A HA 0.770 5.094 4.320 0.006 0.000 0.320 128 A C 0.433 177.984 177.584 -0.055 0.000 1.366 128 A CA -0.302 51.709 52.037 -0.042 0.000 0.938 128 A CB 0.643 19.620 19.000 -0.039 0.000 1.157 128 A HN 1.210 nan 8.150 nan 0.000 0.536 129 A N 3.832 126.604 122.820 -0.080 0.000 2.671 129 A HA 0.299 4.623 4.320 0.006 0.000 0.306 129 A C 0.502 178.015 177.584 -0.118 0.000 1.473 129 A CA -0.392 51.590 52.037 -0.092 0.000 1.155 129 A CB -0.553 18.383 19.000 -0.108 0.000 1.123 129 A HN 0.914 nan 8.150 nan 0.000 0.545 130 N N 1.402 120.034 118.700 -0.113 0.000 2.445 130 N HA 0.172 4.915 4.740 0.006 0.000 0.264 130 N C -0.295 175.124 175.510 -0.153 0.000 1.227 130 N CA -0.303 52.673 53.050 -0.124 0.000 0.963 130 N CB 0.229 38.658 38.487 -0.097 0.000 1.188 130 N HN 0.550 nan 8.380 nan 0.000 0.491 131 K N 0.633 120.941 120.400 -0.154 0.000 3.167 131 K HA -0.133 4.190 4.320 0.006 0.000 0.272 131 K C 1.118 177.576 176.600 -0.237 0.000 1.137 131 K CA 0.490 56.676 56.287 -0.167 0.000 0.800 131 K CB -1.895 30.519 32.500 -0.143 0.000 1.253 131 K HN 0.606 nan 8.250 nan 0.000 0.497 132 I N -1.445 118.925 120.570 -0.334 0.000 2.614 132 I HA -0.198 3.975 4.170 0.006 0.000 0.258 132 I C 1.912 177.522 176.117 -0.845 0.000 1.189 132 I CA 1.651 62.612 61.300 -0.565 0.000 1.462 132 I CB -0.385 37.183 38.000 -0.720 0.000 1.092 132 I HN 0.189 nan 8.210 nan 0.000 0.442 133 D N 2.092 122.104 120.400 -0.646 0.000 2.309 133 D HA -0.234 4.409 4.640 0.006 0.000 0.212 133 D C 1.750 177.945 176.300 -0.174 0.000 0.968 133 D CA 0.892 54.614 54.000 -0.465 0.000 0.882 133 D CB -0.393 40.315 40.800 -0.154 0.000 0.918 133 D HN 0.529 nan 8.370 nan 0.000 0.503 134 R N 0.057 120.459 120.500 -0.163 0.000 2.317 134 R HA 0.294 4.637 4.340 0.006 0.000 0.208 134 R C 0.654 176.950 176.300 -0.007 0.000 0.914 134 R CA -0.232 55.831 56.100 -0.061 0.000 1.060 134 R CB 0.423 30.686 30.300 -0.062 0.000 1.015 134 R HN 0.230 nan 8.270 nan 0.000 0.498 135 I N 1.576 122.147 120.570 0.001 0.000 2.588 135 I HA -0.054 4.119 4.170 0.006 0.000 0.283 135 I C 0.939 177.184 176.117 0.215 0.000 1.119 135 I CA -0.325 61.047 61.300 0.120 0.000 1.419 135 I CB 0.373 38.475 38.000 0.170 0.000 1.394 135 I HN 0.127 nan 8.210 nan 0.000 0.562 136 H N 5.649 124.791 119.070 0.120 0.000 3.107 136 H HA 0.001 4.562 4.556 0.008 0.000 0.301 136 H C 1.041 176.452 175.328 0.138 0.000 0.981 136 H CA 1.128 57.242 56.048 0.111 0.000 1.443 136 H CB 0.478 30.287 29.762 0.077 0.000 1.479 136 H HN 0.877 nan 8.280 nan 0.000 0.564 137 G N 4.885 113.751 108.800 0.111 0.000 2.195 137 G HA2 -0.252 3.711 3.960 0.006 0.000 0.246 137 G HA3 -0.252 3.711 3.960 0.006 0.000 0.246 137 G C 0.360 175.347 174.900 0.144 0.000 0.984 137 G CA 0.019 45.224 45.100 0.174 0.000 0.633 137 G HN 0.675 nan 8.290 nan 0.000 0.525 138 W N 2.817 124.129 121.300 0.020 0.000 2.264 138 W HA 0.533 5.196 4.660 0.004 0.000 0.331 138 W C 0.113 176.618 176.519 -0.023 0.000 1.364 138 W CA 0.142 57.499 57.345 0.021 0.000 1.253 138 W CB 0.321 29.807 29.460 0.044 0.000 1.215 138 W HN 0.118 nan 8.180 nan 0.000 0.561 139 R N 4.722 125.004 120.500 -0.365 0.000 2.265 139 R HA 0.283 4.627 4.340 0.006 0.000 0.328 139 R C -0.389 175.676 176.300 -0.391 0.000 0.969 139 R CA -0.818 55.109 56.100 -0.288 0.000 0.832 139 R CB 1.679 31.794 30.300 -0.307 0.000 1.139 139 R HN 0.168 nan 8.270 nan 0.000 0.457 140 V N 4.300 124.172 119.914 -0.070 0.000 2.673 140 V HA -0.031 4.092 4.120 0.006 0.000 0.303 140 V C 0.438 176.359 176.094 -0.288 0.000 1.046 140 V CA 0.423 62.752 62.300 0.048 0.000 1.126 140 V CB 0.379 32.262 31.823 0.101 0.000 0.934 140 V HN 0.700 nan 8.190 nan 0.000 0.487 141 H N 3.542 122.695 119.070 0.137 0.000 2.716 141 H HA 0.245 4.805 4.556 0.005 0.000 0.260 141 H C -0.072 175.318 175.328 0.103 0.000 1.280 141 H CA -0.723 55.368 56.048 0.072 0.000 1.506 141 H CB 0.678 30.455 29.762 0.025 0.000 1.514 141 H HN 0.663 nan 8.280 nan 0.000 0.502 142 E N 1.207 121.497 120.200 0.151 0.000 3.131 142 E HA -0.114 4.240 4.350 0.006 0.000 0.258 142 E C 1.242 177.929 176.600 0.144 0.000 0.901 142 E CA 1.106 57.588 56.400 0.137 0.000 0.964 142 E CB 0.205 29.967 29.700 0.104 0.000 0.903 142 E HN 1.001 nan 8.360 nan 0.000 0.537 143 G N 3.906 112.792 108.800 0.143 0.000 2.269 143 G HA2 -0.328 3.636 3.960 0.006 0.000 0.277 143 G HA3 -0.328 3.636 3.960 0.006 0.000 0.277 143 G C 0.315 175.286 174.900 0.118 0.000 1.008 143 G CA 0.566 45.743 45.100 0.128 0.000 0.774 143 G HN 0.339 nan 8.290 nan 0.000 0.511 144 R N -0.163 120.419 120.500 0.137 0.000 2.500 144 R HA 0.408 4.752 4.340 0.006 0.000 0.277 144 R C -2.395 173.987 176.300 0.137 0.000 1.026 144 R CA -2.252 53.922 56.100 0.124 0.000 1.058 144 R CB 0.204 30.575 30.300 0.117 0.000 1.078 144 R HN 0.048 nan 8.270 nan 0.000 0.509 145 P HA -0.044 nan 4.420 nan 0.000 0.267 145 P C 0.555 177.982 177.300 0.211 0.000 1.200 145 P CA 0.020 63.216 63.100 0.161 0.000 0.772 145 P CB 0.249 32.029 31.700 0.133 0.000 0.855 146 F N 2.996 123.050 119.950 0.174 0.000 2.065 146 F HA -0.277 4.253 4.527 0.005 0.000 0.298 146 F C 1.884 177.861 175.800 0.294 0.000 1.112 146 F CA 2.041 60.196 58.000 0.257 0.000 1.212 146 F CB -0.521 38.637 39.000 0.263 0.000 0.975 146 F HN 0.140 nan 8.300 nan 0.000 0.476 147 M N 0.392 120.093 119.600 0.169 0.000 2.106 147 M HA -0.249 4.234 4.480 0.006 0.000 0.259 147 M C 2.256 178.528 176.300 -0.047 0.000 1.068 147 M CA 1.975 57.296 55.300 0.034 0.000 1.100 147 M CB -1.639 31.043 32.600 0.136 0.000 1.351 147 M HN 0.429 nan 8.290 nan 0.000 0.404 148 E N -0.349 119.836 120.200 -0.025 0.000 2.028 148 E HA -0.151 4.202 4.350 0.006 0.000 0.191 148 E C 1.744 178.252 176.600 -0.153 0.000 0.988 148 E CA 1.801 58.156 56.400 -0.074 0.000 0.799 148 E CB 0.147 29.821 29.700 -0.044 0.000 0.755 148 E HN 0.425 nan 8.360 nan 0.000 0.447 149 T N 0.594 115.089 114.554 -0.099 0.000 2.867 149 T HA -0.119 4.234 4.350 0.006 0.000 0.268 149 T C 1.341 175.915 174.700 -0.211 0.000 1.057 149 T CA 0.978 63.007 62.100 -0.118 0.000 1.136 149 T CB -0.380 68.604 68.868 0.192 0.000 0.874 149 T HN 0.221 nan 8.240 nan 0.000 0.466 150 F N 2.850 122.555 119.950 -0.409 0.000 2.134 150 F HA -0.148 4.382 4.527 0.005 0.000 0.299 150 F C 2.524 178.120 175.800 -0.340 0.000 1.097 150 F CA 1.509 59.225 58.000 -0.472 0.000 1.264 150 F CB -0.532 37.934 39.000 -0.890 0.000 1.001 150 F HN 0.192 nan 8.300 nan 0.000 0.479 151 S N -0.734 114.807 115.700 -0.264 0.000 2.507 151 S HA -0.121 4.352 4.470 0.006 0.000 0.235 151 S C 1.625 176.035 174.600 -0.317 0.000 0.988 151 S CA 0.787 58.819 58.200 -0.280 0.000 0.944 151 S CB -0.623 62.493 63.200 -0.139 0.000 0.762 151 S HN 0.525 nan 8.310 nan 0.000 0.526 152 K N 0.297 120.477 120.400 -0.366 0.000 2.374 152 K HA 0.207 4.531 4.320 0.006 0.000 0.196 152 K C 0.271 176.685 176.600 -0.310 0.000 1.023 152 K CA -0.043 56.047 56.287 -0.328 0.000 1.103 152 K CB 0.193 32.418 32.500 -0.458 0.000 0.848 152 K HN 0.399 nan 8.250 nan 0.000 0.528 153 Q N 1.322 120.851 119.800 -0.451 0.000 2.317 153 Q HA 0.082 4.425 4.340 0.006 0.000 0.229 153 Q C -0.251 175.559 176.000 -0.316 0.000 0.984 153 Q CA 0.133 55.663 55.803 -0.455 0.000 0.911 153 Q CB 0.521 28.860 28.738 -0.664 0.000 1.217 153 Q HN 0.088 nan 8.270 nan 0.000 0.501 154 D N 0.738 121.009 120.400 -0.215 0.000 2.382 154 D HA -0.009 4.634 4.640 0.006 0.000 0.240 154 D C 1.413 177.626 176.300 -0.145 0.000 1.146 154 D CA -0.225 53.690 54.000 -0.141 0.000 0.897 154 D CB 0.827 41.583 40.800 -0.075 0.000 1.197 154 D HN 0.294 nan 8.370 nan 0.000 0.432 155 I N 1.236 121.739 120.570 -0.111 0.000 2.248 155 I HA -0.300 3.873 4.170 0.006 0.000 0.248 155 I C 2.516 178.609 176.117 -0.039 0.000 1.107 155 I CA 1.356 62.602 61.300 -0.089 0.000 1.373 155 I CB -0.641 37.326 38.000 -0.056 0.000 1.055 155 I HN 0.449 nan 8.210 nan 0.000 0.418 156 Q N 0.117 119.908 119.800 -0.016 0.000 2.297 156 Q HA -0.060 4.283 4.340 0.006 0.000 0.204 156 Q C 2.080 178.114 176.000 0.055 0.000 0.962 156 Q CA 1.440 57.256 55.803 0.021 0.000 0.879 156 Q CB -0.933 27.815 28.738 0.016 0.000 0.947 156 Q HN 0.390 nan 8.270 nan 0.000 0.462 157 V N 1.552 121.491 119.914 0.040 0.000 2.407 157 V HA -0.195 3.928 4.120 0.006 0.000 0.245 157 V C 2.507 178.699 176.094 0.164 0.000 1.041 157 V CA 1.669 64.038 62.300 0.116 0.000 1.040 157 V CB -0.535 31.331 31.823 0.071 0.000 0.671 157 V HN 0.303 nan 8.190 nan 0.000 0.455 158 Q N -0.271 119.530 119.800 0.001 0.000 2.096 158 Q HA -0.312 4.031 4.340 0.006 0.000 0.204 158 Q C 2.346 178.526 176.000 0.300 0.000 0.982 158 Q CA 2.072 57.877 55.803 0.004 0.000 0.850 158 Q CB -0.182 28.312 28.738 -0.407 0.000 0.901 158 Q HN 0.586 nan 8.270 nan 0.000 0.422 159 Q N 1.286 121.192 119.800 0.177 0.000 2.119 159 Q HA -0.173 4.170 4.340 0.006 0.000 0.201 159 Q C 1.745 177.867 176.000 0.204 0.000 0.972 159 Q CA 1.678 57.595 55.803 0.189 0.000 0.847 159 Q CB -0.024 28.784 28.738 0.117 0.000 0.903 159 Q HN 0.160 nan 8.270 nan 0.000 0.433 160 K N -0.448 120.067 120.400 0.191 0.000 2.097 160 K HA -0.124 4.199 4.320 0.006 0.000 0.206 160 K C 2.021 178.748 176.600 0.212 0.000 1.049 160 K CA 1.193 57.588 56.287 0.179 0.000 0.933 160 K CB -0.268 32.334 32.500 0.169 0.000 0.717 160 K HN 0.370 nan 8.250 nan 0.000 0.442 161 L N 0.704 122.109 121.223 0.304 0.000 2.027 161 L HA -0.184 4.159 4.340 0.006 0.000 0.206 161 L C 1.532 178.527 176.870 0.208 0.000 1.074 161 L CA 1.819 56.843 54.840 0.306 0.000 0.745 161 L CB -0.285 42.109 42.059 0.557 0.000 0.898 161 L HN 0.177 nan 8.230 nan 0.000 0.433 162 D N -0.760 119.793 120.400 0.255 0.000 2.178 162 D HA -0.156 4.488 4.640 0.006 0.000 0.201 162 D C 2.103 178.519 176.300 0.193 0.000 0.980 162 D CA 1.572 55.669 54.000 0.160 0.000 0.842 162 D CB -0.017 40.947 40.800 0.272 0.000 0.948 162 D HN 0.377 nan 8.370 nan 0.000 0.472 163 T N 0.528 115.208 114.554 0.210 0.000 2.746 163 T HA -0.112 4.242 4.350 0.006 0.000 0.267 163 T C 1.868 176.655 174.700 0.145 0.000 1.039 163 T CA 1.064 63.282 62.100 0.196 0.000 1.142 163 T CB 0.035 68.989 68.868 0.143 0.000 0.866 163 T HN 0.187 nan 8.240 nan 0.000 0.444 164 K N 0.498 120.958 120.400 0.100 0.000 2.148 164 K HA 0.022 4.345 4.320 0.006 0.000 0.204 164 K C 2.272 178.880 176.600 0.014 0.000 1.050 164 K CA 0.658 56.980 56.287 0.058 0.000 0.942 164 K CB -0.258 32.269 32.500 0.045 0.000 0.724 164 K HN 0.129 nan 8.250 nan 0.000 0.446 165 V N 0.530 120.413 119.914 -0.050 0.000 2.358 165 V HA -0.244 3.879 4.120 0.006 0.000 0.246 165 V C 1.739 177.721 176.094 -0.188 0.000 1.047 165 V CA 1.632 63.825 62.300 -0.178 0.000 1.035 165 V CB -0.518 31.096 31.823 -0.349 0.000 0.658 165 V HN 0.275 nan 8.190 nan 0.000 0.452 166 Y N 0.354 120.665 120.300 0.018 0.000 2.421 166 Y HA -0.146 4.407 4.550 0.005 0.000 0.292 166 Y C 2.512 178.418 175.900 0.010 0.000 1.136 166 Y CA 1.140 59.246 58.100 0.010 0.000 1.255 166 Y CB -0.083 38.383 38.460 0.011 0.000 0.991 166 Y HN 0.358 nan 8.280 nan 0.000 0.552 167 E N -0.301 119.980 120.200 0.135 0.000 2.072 167 E HA -0.193 4.160 4.350 0.006 0.000 0.191 167 E C 1.897 178.531 176.600 0.057 0.000 0.985 167 E CA 0.847 57.300 56.400 0.088 0.000 0.801 167 E CB -0.174 29.570 29.700 0.073 0.000 0.750 167 E HN 0.274 nan 8.360 nan 0.000 0.452 168 L N 0.643 121.894 121.223 0.047 0.000 2.056 168 L HA -0.145 4.198 4.340 0.006 0.000 0.207 168 L C 2.209 179.086 176.870 0.012 0.000 1.078 168 L CA 1.315 56.180 54.840 0.042 0.000 0.749 168 L CB -0.380 41.713 42.059 0.056 0.000 0.901 168 L HN -0.033 nan 8.230 nan 0.000 0.433 169 V N -0.150 119.786 119.914 0.037 0.000 2.332 169 V HA -0.250 3.873 4.120 0.006 0.000 0.248 169 V C 2.596 178.740 176.094 0.083 0.000 1.055 169 V CA 1.809 64.153 62.300 0.072 0.000 1.038 169 V CB -1.633 30.278 31.823 0.147 0.000 0.651 169 V HN 0.616 nan 8.190 nan 0.000 0.450 170 G N -0.121 108.726 108.800 0.079 0.000 2.446 170 G HA2 -0.352 3.611 3.960 0.006 0.000 0.217 170 G HA3 -0.352 3.611 3.960 0.006 0.000 0.217 170 G C 1.594 176.512 174.900 0.030 0.000 1.168 170 G CA 1.297 46.436 45.100 0.065 0.000 0.771 170 G HN 0.465 nan 8.290 nan 0.000 0.551 171 K N 0.196 120.557 120.400 -0.065 0.000 2.057 171 K HA 0.058 4.381 4.320 0.006 0.000 0.207 171 K C 2.385 178.811 176.600 -0.291 0.000 1.049 171 K CA 0.700 56.851 56.287 -0.226 0.000 0.931 171 K CB -0.570 31.688 32.500 -0.403 0.000 0.714 171 K HN 0.208 nan 8.250 nan 0.000 0.440 172 L N 0.505 121.598 121.223 -0.216 0.000 2.083 172 L HA -0.174 4.169 4.340 0.006 0.000 0.209 172 L C 2.359 179.269 176.870 0.067 0.000 1.083 172 L CA 1.995 56.787 54.840 -0.080 0.000 0.752 172 L CB -1.284 40.800 42.059 0.042 0.000 0.899 172 L HN 0.457 nan 8.230 nan 0.000 0.433 173 H N 0.593 119.660 119.070 -0.006 0.000 2.321 173 H HA -0.165 4.395 4.556 0.006 0.000 0.300 173 H C 2.121 177.441 175.328 -0.014 0.000 1.087 173 H CA 2.002 58.056 56.048 0.011 0.000 1.319 173 H CB 0.167 29.934 29.762 0.008 0.000 1.379 173 H HN 0.328 nan 8.280 nan 0.000 0.501 174 E N -0.289 119.871 120.200 -0.066 0.000 2.160 174 E HA -0.180 4.174 4.350 0.006 0.000 0.195 174 E C 1.482 177.998 176.600 -0.140 0.000 0.991 174 E CA 1.206 57.537 56.400 -0.116 0.000 0.810 174 E CB 0.048 29.713 29.700 -0.059 0.000 0.742 174 E HN 0.475 nan 8.360 nan 0.000 0.466 175 E N -0.858 119.278 120.200 -0.106 0.000 2.494 175 E HA 0.050 4.404 4.350 0.006 0.000 0.193 175 E C 0.704 177.278 176.600 -0.043 0.000 1.074 175 E CA 0.513 56.887 56.400 -0.043 0.000 0.867 175 E CB 0.435 30.149 29.700 0.023 0.000 0.924 175 E HN 0.352 nan 8.360 nan 0.000 0.502 176 G N -0.210 108.497 108.800 -0.156 0.000 2.141 176 G HA2 -0.275 3.689 3.960 0.006 0.000 0.242 176 G HA3 -0.275 3.689 3.960 0.006 0.000 0.242 176 G C -0.112 174.576 174.900 -0.353 0.000 0.982 176 G CA -0.118 44.818 45.100 -0.274 0.000 0.662 176 G HN 0.214 nan 8.290 nan 0.000 0.527 177 F N 1.072 120.996 119.950 -0.044 0.000 2.477 177 F HA 0.568 5.098 4.527 0.005 0.000 0.335 177 F C 0.332 176.157 175.800 0.042 0.000 1.130 177 F CA -1.065 56.944 58.000 0.015 0.000 0.948 177 F CB 1.552 40.593 39.000 0.067 0.000 1.154 177 F HN -0.115 nan 8.300 nan 0.000 0.439 178 E N 1.748 122.077 120.200 0.214 0.000 2.349 178 E HA 0.614 4.967 4.350 0.006 0.000 0.262 178 E C -0.377 176.310 176.600 0.144 0.000 1.088 178 E CA -0.244 56.266 56.400 0.182 0.000 0.899 178 E CB 1.642 31.419 29.700 0.129 0.000 1.044 178 E HN 0.626 nan 8.360 nan 0.000 0.420 179 S N 0.079 115.842 115.700 0.105 0.000 2.643 179 S HA 0.641 5.114 4.470 0.006 0.000 0.266 179 S C -1.004 173.624 174.600 0.047 0.000 1.130 179 S CA -0.941 57.291 58.200 0.055 0.000 0.817 179 S CB 2.444 65.671 63.200 0.045 0.000 1.107 179 S HN 0.371 nan 8.310 nan 0.000 0.471 180 E N 0.179 120.384 120.200 0.009 0.000 2.409 180 E HA 0.444 4.798 4.350 0.006 0.000 0.280 180 E C -1.382 175.176 176.600 -0.070 0.000 1.079 180 E CA -0.595 55.795 56.400 -0.017 0.000 0.840 180 E CB 1.406 31.122 29.700 0.028 0.000 1.309 180 E HN 0.784 nan 8.360 nan 0.000 0.447 181 R N 1.811 122.210 120.500 -0.169 0.000 2.585 181 R HA 0.108 4.451 4.340 0.006 0.000 0.275 181 R C 1.172 177.378 176.300 -0.157 0.000 1.018 181 R CA 0.669 56.642 56.100 -0.213 0.000 1.072 181 R CB 0.022 30.108 30.300 -0.357 0.000 0.953 181 R HN 0.644 nan 8.270 nan 0.000 0.419 182 F N 2.938 122.849 119.950 -0.065 0.000 2.111 182 F HA -0.303 4.228 4.527 0.006 0.000 0.300 182 F C 1.506 177.372 175.800 0.111 0.000 1.088 182 F CA 1.702 59.734 58.000 0.053 0.000 1.243 182 F CB -0.387 38.670 39.000 0.095 0.000 0.996 182 F HN 0.599 nan 8.300 nan 0.000 0.483 183 D N 0.373 120.191 120.400 -0.970 0.000 2.363 183 D HA -0.106 4.537 4.640 0.006 0.000 0.220 183 D C 1.467 177.645 176.300 -0.204 0.000 0.994 183 D CA 0.502 54.187 54.000 -0.525 0.000 0.890 183 D CB -0.564 39.800 40.800 -0.727 0.000 0.906 183 D HN 0.506 nan 8.370 nan 0.000 0.530 184 R N 0.174 120.578 120.500 -0.159 0.000 2.472 184 R HA 0.236 4.579 4.340 0.006 0.000 0.279 184 R C 0.105 176.416 176.300 0.018 0.000 0.953 184 R CA -0.290 55.781 56.100 -0.048 0.000 1.088 184 R CB 1.343 31.621 30.300 -0.037 0.000 1.197 184 R HN -0.013 nan 8.270 nan 0.000 0.536 185 V N 1.084 121.028 119.914 0.050 0.000 2.655 185 V HA -0.078 4.045 4.120 0.006 0.000 0.300 185 V C 1.477 177.635 176.094 0.107 0.000 1.044 185 V CA 1.110 63.468 62.300 0.097 0.000 1.095 185 V CB 1.512 33.436 31.823 0.169 0.000 0.952 185 V HN 0.208 nan 8.190 nan 0.000 0.485 186 T N 1.689 116.299 114.554 0.094 0.000 2.978 186 T HA 0.111 4.464 4.350 0.006 0.000 0.248 186 T C 0.246 175.006 174.700 0.100 0.000 1.018 186 T CA 0.325 62.477 62.100 0.086 0.000 1.026 186 T CB -0.008 68.897 68.868 0.061 0.000 1.032 186 T HN 0.725 nan 8.240 nan 0.000 0.485 187 D N 0.494 120.958 120.400 0.107 0.000 2.375 187 D HA 0.288 4.931 4.640 0.006 0.000 0.259 187 D C 0.167 176.549 176.300 0.136 0.000 1.235 187 D CA -0.628 53.439 54.000 0.111 0.000 0.924 187 D CB 0.186 41.030 40.800 0.072 0.000 1.143 187 D HN 0.086 nan 8.370 nan 0.000 0.529 188 F N 3.296 123.269 119.950 0.037 0.000 2.202 188 F HA -0.100 4.431 4.527 0.006 0.000 0.301 188 F C 1.906 177.720 175.800 0.024 0.000 1.082 188 F CA 1.746 59.767 58.000 0.034 0.000 1.313 188 F CB 0.288 39.308 39.000 0.035 0.000 1.024 188 F HN 0.449 nan 8.300 nan 0.000 0.495 189 A N -0.904 121.973 122.820 0.094 0.000 2.014 189 A HA -0.079 4.244 4.320 0.006 0.000 0.218 189 A C 2.185 179.791 177.584 0.038 0.000 1.163 189 A CA 1.605 53.662 52.037 0.035 0.000 0.652 189 A CB -0.873 18.149 19.000 0.036 0.000 0.808 189 A HN 0.448 nan 8.150 nan 0.000 0.449 190 S N -1.633 114.079 115.700 0.021 0.000 2.505 190 S HA 0.205 4.679 4.470 0.006 0.000 0.216 190 S C 0.633 175.243 174.600 0.017 0.000 1.018 190 S CA -0.413 57.805 58.200 0.030 0.000 0.911 190 S CB -0.002 63.221 63.200 0.039 0.000 0.818 190 S HN 0.568 nan 8.310 nan 0.000 0.497 191 Q N 1.494 121.280 119.800 -0.023 0.000 2.245 191 Q HA 0.579 4.922 4.340 0.006 0.000 0.256 191 Q C -1.102 174.815 176.000 -0.138 0.000 0.942 191 Q CA -0.725 55.064 55.803 -0.022 0.000 0.896 191 Q CB 2.262 31.003 28.738 0.007 0.000 1.272 191 Q HN 0.117 nan 8.270 nan 0.000 0.442 192 V N 2.094 121.931 119.914 -0.128 0.000 2.614 192 V HA 0.063 4.187 4.120 0.006 0.000 0.291 192 V C 0.076 176.059 176.094 -0.186 0.000 1.049 192 V CA 0.033 62.151 62.300 -0.303 0.000 1.038 192 V CB 1.377 33.012 31.823 -0.314 0.000 0.980 192 V HN 0.736 nan 8.190 nan 0.000 0.481 193 S N 5.499 121.075 115.700 -0.206 0.000 2.499 193 S HA 0.573 5.047 4.470 0.006 0.000 0.279 193 S C -0.237 174.360 174.600 -0.005 0.000 1.219 193 S CA -0.310 57.874 58.200 -0.027 0.000 1.062 193 S CB 0.520 63.773 63.200 0.087 0.000 0.978 193 S HN 0.495 nan 8.310 nan 0.000 0.489 194 I N 4.049 124.641 120.570 0.036 0.000 2.330 194 I HA 0.355 4.528 4.170 0.006 0.000 0.289 194 I C -1.002 175.146 176.117 0.051 0.000 1.001 194 I CA -0.514 60.788 61.300 0.004 0.000 1.193 194 I CB 1.013 38.981 38.000 -0.052 0.000 1.345 194 I HN 0.429 nan 8.210 nan 0.000 0.461 195 I N 9.043 129.599 120.570 -0.023 0.000 2.328 195 I HA 0.347 4.521 4.170 0.006 0.000 0.287 195 I C -2.367 173.627 176.117 -0.205 0.000 1.012 195 I CA -2.038 59.198 61.300 -0.107 0.000 1.195 195 I CB 0.935 38.792 38.000 -0.238 0.000 1.350 195 I HN 0.277 nan 8.210 nan 0.000 0.464 196 P HA 0.390 nan 4.420 nan 0.000 0.276 196 P C -0.616 176.584 177.300 -0.167 0.000 1.235 196 P CA -0.170 62.721 63.100 -0.349 0.000 0.772 196 P CB 0.560 31.904 31.700 -0.594 0.000 0.871 197 I N -1.183 119.323 120.570 -0.107 0.000 3.354 197 I HA 0.786 4.959 4.170 0.006 0.000 0.316 197 I C -1.106 174.950 176.117 -0.101 0.000 1.182 197 I CA -1.176 60.092 61.300 -0.053 0.000 0.942 197 I CB 2.462 40.417 38.000 -0.074 0.000 1.299 197 I HN 0.167 nan 8.210 nan 0.000 0.473 198 S N 1.056 116.702 115.700 -0.091 0.000 2.789 198 S HA 0.698 5.171 4.470 0.006 0.000 0.286 198 S C 0.380 174.907 174.600 -0.122 0.000 1.153 198 S CA 0.041 58.173 58.200 -0.113 0.000 1.084 198 S CB 1.455 64.594 63.200 -0.103 0.000 1.036 198 S HN 0.987 nan 8.310 nan 0.000 0.484 199 A N 4.916 127.673 122.820 -0.105 0.000 2.015 199 A HA 0.114 4.437 4.320 0.006 0.000 0.219 199 A C 1.759 179.317 177.584 -0.044 0.000 1.163 199 A CA 0.934 52.908 52.037 -0.105 0.000 0.646 199 A CB -0.493 18.475 19.000 -0.054 0.000 0.806 199 A HN 0.864 nan 8.150 nan 0.000 0.448 200 I N -1.586 118.980 120.570 -0.008 0.000 2.500 200 I HA -0.120 4.053 4.170 0.006 0.000 0.252 200 I C 2.316 178.496 176.117 0.106 0.000 1.142 200 I CA 1.473 62.811 61.300 0.063 0.000 1.451 200 I CB 0.209 38.225 38.000 0.026 0.000 1.093 200 I HN 0.257 nan 8.210 nan 0.000 0.430 201 T N -0.762 113.808 114.554 0.027 0.000 3.044 201 T HA 0.140 4.493 4.350 0.006 0.000 0.255 201 T C 1.238 175.942 174.700 0.007 0.000 1.073 201 T CA 0.993 63.127 62.100 0.057 0.000 1.125 201 T CB 0.270 69.173 68.868 0.058 0.000 0.908 201 T HN 0.631 nan 8.240 nan 0.000 0.480 202 G N 1.469 110.085 108.800 -0.307 0.000 2.217 202 G HA2 -0.201 3.762 3.960 0.006 0.000 0.246 202 G HA3 -0.201 3.762 3.960 0.006 0.000 0.246 202 G C -0.062 174.737 174.900 -0.169 0.000 0.990 202 G CA -0.052 44.694 45.100 -0.589 0.000 0.627 202 G HN 0.537 nan 8.290 nan 0.000 0.522 203 E N 0.242 120.431 120.200 -0.018 0.000 2.415 203 E HA 0.388 4.742 4.350 0.006 0.000 0.263 203 E C 1.435 178.101 176.600 0.109 0.000 0.995 203 E CA 1.056 57.526 56.400 0.117 0.000 0.915 203 E CB 0.349 30.193 29.700 0.240 0.000 0.951 203 E HN 1.352 nan 8.360 nan 0.000 0.449 204 G N 3.234 112.137 108.800 0.173 0.000 2.253 204 G HA2 -0.345 3.618 3.960 0.006 0.000 0.251 204 G HA3 -0.345 3.618 3.960 0.006 0.000 0.251 204 G C 0.955 175.876 174.900 0.034 0.000 0.998 204 G CA 0.313 45.514 45.100 0.168 0.000 0.621 204 G HN 0.607 nan 8.290 nan 0.000 0.524 205 I N 1.673 122.236 120.570 -0.011 0.000 2.248 205 I HA -0.150 4.023 4.170 0.006 0.000 0.248 205 I C 0.279 176.400 176.117 0.006 0.000 1.107 205 I CA 1.977 63.254 61.300 -0.038 0.000 1.373 205 I CB -0.965 36.982 38.000 -0.088 0.000 1.055 205 I HN 0.232 nan 8.210 nan 0.000 0.418 206 P HA -0.162 nan 4.420 nan 0.000 0.215 206 P C 1.265 178.611 177.300 0.077 0.000 1.153 206 P CA 1.417 64.566 63.100 0.082 0.000 0.853 206 P CB 0.058 31.830 31.700 0.120 0.000 0.788 207 E N -1.198 119.024 120.200 0.036 0.000 2.208 207 E HA -0.098 4.255 4.350 0.006 0.000 0.193 207 E C 1.780 178.264 176.600 -0.194 0.000 0.988 207 E CA 0.367 56.718 56.400 -0.082 0.000 0.828 207 E CB -0.861 28.570 29.700 -0.449 0.000 0.763 207 E HN 0.074 nan 8.360 nan 0.000 0.478 208 L N 0.524 121.662 121.223 -0.141 0.000 1.989 208 L HA -0.164 4.179 4.340 0.006 0.000 0.211 208 L C 1.842 178.700 176.870 -0.020 0.000 1.071 208 L CA 1.738 56.523 54.840 -0.092 0.000 0.749 208 L CB -0.391 41.634 42.059 -0.057 0.000 0.890 208 L HN 0.163 nan 8.230 nan 0.000 0.431 209 L N -1.426 119.807 121.223 0.015 0.000 2.093 209 L HA -0.185 4.159 4.340 0.006 0.000 0.208 209 L C 2.320 179.204 176.870 0.024 0.000 1.085 209 L CA 1.542 56.419 54.840 0.063 0.000 0.755 209 L CB -1.040 41.072 42.059 0.088 0.000 0.904 209 L HN 0.289 nan 8.230 nan 0.000 0.435 210 T N -0.449 114.091 114.554 -0.022 0.000 2.788 210 T HA -0.140 4.213 4.350 0.006 0.000 0.268 210 T C 1.977 176.642 174.700 -0.059 0.000 1.044 210 T CA 1.136 63.186 62.100 -0.083 0.000 1.139 210 T CB -0.055 68.600 68.868 -0.354 0.000 0.867 210 T HN 0.125 nan 8.240 nan 0.000 0.454 211 M N 0.552 120.119 119.600 -0.055 0.000 2.254 211 M HA 0.144 4.627 4.480 0.006 0.000 0.265 211 M C 2.233 178.554 176.300 0.034 0.000 1.066 211 M CA 0.991 56.314 55.300 0.038 0.000 1.123 211 M CB -1.265 31.381 32.600 0.077 0.000 1.388 211 M HN 0.251 nan 8.290 nan 0.000 0.425 212 L N -0.462 120.766 121.223 0.008 0.000 2.017 212 L HA -0.232 4.112 4.340 0.006 0.000 0.208 212 L C 2.502 179.330 176.870 -0.070 0.000 1.073 212 L CA 1.004 55.847 54.840 0.006 0.000 0.745 212 L CB -0.426 41.654 42.059 0.036 0.000 0.894 212 L HN 0.266 nan 8.230 nan 0.000 0.432 213 M N -0.764 118.762 119.600 -0.123 0.000 2.279 213 M HA -0.095 4.388 4.480 0.006 0.000 0.264 213 M C 2.286 178.204 176.300 -0.636 0.000 1.062 213 M CA 1.545 56.707 55.300 -0.231 0.000 1.099 213 M CB -1.655 30.896 32.600 -0.082 0.000 1.394 213 M HN 0.283 nan 8.290 nan 0.000 0.426 214 G N 0.121 108.409 108.800 -0.852 0.000 2.408 214 G HA2 -0.127 3.837 3.960 0.006 0.000 0.217 214 G HA3 -0.127 3.837 3.960 0.006 0.000 0.217 214 G C 1.694 176.347 174.900 -0.411 0.000 1.150 214 G CA 0.272 44.574 45.100 -1.330 0.000 0.776 214 G HN 0.390 nan 8.290 nan 0.000 0.542 215 L N 0.583 121.837 121.223 0.051 0.000 2.083 215 L HA -0.066 4.277 4.340 0.006 0.000 0.209 215 L C 3.409 180.371 176.870 0.153 0.000 1.083 215 L CA 0.997 55.999 54.840 0.272 0.000 0.752 215 L CB -0.433 41.738 42.059 0.187 0.000 0.899 215 L HN 0.321 nan 8.230 nan 0.000 0.433 216 A N -0.264 122.541 122.820 -0.024 0.000 1.877 216 A HA -0.293 4.031 4.320 0.006 0.000 0.216 216 A C 2.199 179.742 177.584 -0.069 0.000 1.186 216 A CA 1.878 53.896 52.037 -0.030 0.000 0.620 216 A CB -0.578 18.379 19.000 -0.072 0.000 0.822 216 A HN 0.392 nan 8.150 nan 0.000 0.443 217 Q N -0.595 119.081 119.800 -0.207 0.000 2.112 217 Q HA -0.271 4.072 4.340 0.006 0.000 0.206 217 Q C 2.169 178.079 176.000 -0.151 0.000 0.987 217 Q CA 2.513 58.196 55.803 -0.200 0.000 0.858 217 Q CB -0.343 28.175 28.738 -0.367 0.000 0.905 217 Q HN 0.695 nan 8.270 nan 0.000 0.420 218 Q N -1.533 118.158 119.800 -0.183 0.000 2.123 218 Q HA -0.106 4.237 4.340 0.006 0.000 0.199 218 Q C 0.858 176.646 176.000 -0.354 0.000 0.966 218 Q CA 1.786 57.417 55.803 -0.286 0.000 0.845 218 Q CB -0.028 28.497 28.738 -0.354 0.000 0.907 218 Q HN 0.655 nan 8.270 nan 0.000 0.439 219 Y N -1.526 118.781 120.300 0.011 0.000 2.467 219 Y HA 0.337 4.891 4.550 0.006 0.000 0.259 219 Y C -0.158 175.737 175.900 -0.008 0.000 1.084 219 Y CA -0.495 57.610 58.100 0.007 0.000 1.275 219 Y CB 0.912 39.378 38.460 0.011 0.000 1.208 219 Y HN -0.125 nan 8.280 nan 0.000 0.511 220 L N 1.588 122.887 121.223 0.128 0.000 2.265 220 L HA 0.465 4.808 4.340 0.006 0.000 0.289 220 L C 0.214 177.100 176.870 0.028 0.000 1.033 220 L CA -0.390 54.488 54.840 0.063 0.000 0.814 220 L CB 1.000 43.080 42.059 0.035 0.000 1.203 220 L HN 0.105 nan 8.230 nan 0.000 0.423 221 R N 1.106 121.621 120.500 0.025 0.000 2.588 221 R HA 0.020 4.364 4.340 0.006 0.000 0.115 221 R C 1.823 178.127 176.300 0.008 0.000 1.578 221 R CA 0.730 56.838 56.100 0.013 0.000 1.329 221 R CB -0.634 29.674 30.300 0.014 0.000 1.152 221 R HN 0.502 nan 8.270 nan 0.000 0.437 222 E N 1.655 121.860 120.200 0.009 0.000 2.265 222 E HA -0.173 4.180 4.350 0.006 0.000 0.196 222 E C 1.455 178.055 176.600 -0.001 0.000 0.996 222 E CA 1.395 57.797 56.400 0.004 0.000 0.832 222 E CB -0.621 29.082 29.700 0.005 0.000 0.756 222 E HN 0.477 nan 8.360 nan 0.000 0.491 223 Q N 0.145 119.944 119.800 -0.003 0.000 2.364 223 Q HA 0.163 4.506 4.340 0.006 0.000 0.209 223 Q C 2.126 178.114 176.000 -0.019 0.000 0.977 223 Q CA 1.322 57.115 55.803 -0.016 0.000 0.885 223 Q CB -0.374 28.350 28.738 -0.024 0.000 0.941 223 Q HN 0.477 nan 8.270 nan 0.000 0.464 224 L N -0.056 121.159 121.223 -0.013 0.000 2.585 224 L HA 0.124 4.468 4.340 0.006 0.000 0.226 224 L C 0.867 177.730 176.870 -0.012 0.000 1.113 224 L CA -0.218 54.611 54.840 -0.018 0.000 0.876 224 L CB 0.026 42.075 42.059 -0.017 0.000 1.072 224 L HN 0.036 nan 8.230 nan 0.000 0.468 225 K N 3.073 123.470 120.400 -0.006 0.000 2.379 225 K HA 0.243 4.566 4.320 0.006 0.000 0.284 225 K C -0.556 176.043 176.600 -0.002 0.000 1.044 225 K CA -0.027 56.258 56.287 -0.004 0.000 0.974 225 K CB 0.680 33.179 32.500 -0.001 0.000 0.962 225 K HN 0.202 nan 8.250 nan 0.000 0.474 226 I N 0.125 120.690 120.570 -0.007 0.000 2.785 226 I HA 0.432 4.606 4.170 0.006 0.000 0.302 226 I C -0.713 175.396 176.117 -0.013 0.000 1.069 226 I CA -0.860 60.434 61.300 -0.010 0.000 1.045 226 I CB 2.201 40.188 38.000 -0.022 0.000 1.236 226 I HN 0.424 nan 8.210 nan 0.000 0.429 227 E N 4.098 124.287 120.200 -0.017 0.000 2.070 227 E HA 0.081 4.435 4.350 0.006 0.000 0.261 227 E C 0.203 176.788 176.600 -0.025 0.000 0.926 227 E CA -0.338 56.051 56.400 -0.018 0.000 0.760 227 E CB 1.133 30.823 29.700 -0.017 0.000 1.133 227 E HN 0.681 nan 8.360 nan 0.000 0.420 228 E N 2.911 123.097 120.200 -0.022 0.000 2.401 228 E HA -0.218 4.135 4.350 0.006 0.000 0.199 228 E C 0.017 176.602 176.600 -0.025 0.000 1.023 228 E CA 1.139 57.524 56.400 -0.024 0.000 0.859 228 E CB 0.184 29.874 29.700 -0.017 0.000 0.780 228 E HN 0.381 nan 8.360 nan 0.000 0.523 229 D N 1.113 121.499 120.400 -0.023 0.000 2.398 229 D HA 0.030 4.673 4.640 0.006 0.000 0.210 229 D C 0.414 176.698 176.300 -0.027 0.000 1.094 229 D CA 0.242 54.229 54.000 -0.022 0.000 0.839 229 D CB 0.564 41.354 40.800 -0.017 0.000 0.963 229 D HN 0.187 nan 8.370 nan 0.000 0.506 230 S N 1.001 116.681 115.700 -0.032 0.000 2.603 230 S HA 0.386 4.859 4.470 0.006 0.000 0.268 230 S C -2.665 171.906 174.600 -0.049 0.000 1.317 230 S CA -1.203 56.975 58.200 -0.037 0.000 1.012 230 S CB 1.394 64.572 63.200 -0.036 0.000 0.926 230 S HN -0.253 nan 8.310 nan 0.000 0.539 231 P HA 0.198 nan 4.420 nan 0.000 0.263 231 P C -0.372 176.877 177.300 -0.086 0.000 1.195 231 P CA 0.268 63.334 63.100 -0.058 0.000 0.762 231 P CB 0.093 31.764 31.700 -0.049 0.000 0.799 232 A N 5.155 127.917 122.820 -0.098 0.000 2.561 232 A HA 0.140 4.463 4.320 0.006 0.000 0.234 232 A C 0.342 177.804 177.584 -0.202 0.000 1.055 232 A CA 0.374 52.323 52.037 -0.147 0.000 0.756 232 A CB -0.038 18.885 19.000 -0.128 0.000 0.986 232 A HN 0.383 nan 8.150 nan 0.000 0.505 233 R N 1.312 121.605 120.500 -0.345 0.000 2.534 233 R HA 0.688 5.032 4.340 0.006 0.000 0.301 233 R C 0.132 175.912 176.300 -0.867 0.000 0.961 233 R CA 0.139 55.934 56.100 -0.508 0.000 0.871 233 R CB 1.734 31.704 30.300 -0.550 0.000 1.170 233 R HN 1.040 nan 8.270 nan 0.000 0.446 234 G N 0.101 108.570 108.800 -0.552 0.000 2.782 234 G HA2 0.551 4.514 3.960 0.006 0.000 0.304 234 G HA3 0.551 4.514 3.960 0.006 0.000 0.304 234 G C -1.382 173.541 174.900 0.037 0.000 1.315 234 G CA -0.276 44.616 45.100 -0.346 0.000 0.791 234 G HN 0.301 nan 8.290 nan 0.000 0.519 235 T N 0.567 115.193 114.554 0.119 0.000 2.921 235 T HA 0.463 4.816 4.350 0.006 0.000 0.297 235 T C -0.351 174.388 174.700 0.065 0.000 1.013 235 T CA -0.219 61.949 62.100 0.113 0.000 0.990 235 T CB 1.503 70.455 68.868 0.141 0.000 1.023 235 T HN 0.432 nan 8.240 nan 0.000 0.447 236 I N 3.759 124.353 120.570 0.039 0.000 2.396 236 I HA 0.167 4.340 4.170 0.006 0.000 0.289 236 I C 1.059 177.196 176.117 0.033 0.000 1.056 236 I CA -0.147 61.169 61.300 0.028 0.000 1.365 236 I CB 0.804 38.811 38.000 0.013 0.000 1.407 236 I HN 0.588 nan 8.210 nan 0.000 0.509 237 L N 5.411 126.658 121.223 0.041 0.000 2.357 237 L HA 0.275 4.618 4.340 0.006 0.000 0.211 237 L C 0.499 177.388 176.870 0.032 0.000 1.075 237 L CA 0.662 55.528 54.840 0.043 0.000 0.830 237 L CB -0.008 42.087 42.059 0.060 0.000 0.996 237 L HN 0.613 nan 8.230 nan 0.000 0.467 238 E N -0.496 119.720 120.200 0.027 0.000 2.372 238 E HA 0.413 4.767 4.350 0.006 0.000 0.279 238 E C -1.535 175.072 176.600 0.012 0.000 0.946 238 E CA -0.396 56.016 56.400 0.020 0.000 0.769 238 E CB 3.504 33.219 29.700 0.025 0.000 1.230 238 E HN -0.300 nan 8.360 nan 0.000 0.442 239 V N 3.062 122.980 119.914 0.007 0.000 2.357 239 V HA 0.358 4.481 4.120 0.006 0.000 0.281 239 V C -0.499 175.597 176.094 0.003 0.000 1.015 239 V CA -0.548 61.753 62.300 0.001 0.000 0.827 239 V CB 0.957 32.780 31.823 -0.001 0.000 1.018 239 V HN 0.599 nan 8.190 nan 0.000 0.432 240 K N 2.054 122.456 120.400 0.004 0.000 2.536 240 K HA 0.784 5.108 4.320 0.006 0.000 0.269 240 K C -0.970 175.635 176.600 0.009 0.000 0.965 240 K CA -1.020 55.272 56.287 0.009 0.000 0.860 240 K CB 2.597 35.108 32.500 0.018 0.000 1.423 240 K HN 0.254 nan 8.250 nan 0.000 0.438 241 E N 0.908 121.116 120.200 0.013 0.000 2.383 241 E HA 0.114 4.467 4.350 0.006 0.000 0.264 241 E C -1.298 175.321 176.600 0.032 0.000 1.050 241 E CA 0.259 56.669 56.400 0.016 0.000 0.896 241 E CB 1.021 30.731 29.700 0.015 0.000 0.982 241 E HN 0.543 nan 8.360 nan 0.000 0.424 242 E N 1.361 121.584 120.200 0.038 0.000 2.278 242 E HA 0.260 4.613 4.350 0.006 0.000 0.272 242 E C -1.380 175.264 176.600 0.073 0.000 0.890 242 E CA -0.586 55.859 56.400 0.075 0.000 0.770 242 E CB 1.096 30.847 29.700 0.085 0.000 1.212 242 E HN 0.398 nan 8.360 nan 0.000 0.415 243 T N 3.493 118.094 114.554 0.078 0.000 2.849 243 T HA 0.327 4.681 4.350 0.006 0.000 0.289 243 T C 1.230 175.972 174.700 0.070 0.000 1.010 243 T CA 1.443 63.580 62.100 0.061 0.000 1.161 243 T CB 0.189 69.087 68.868 0.050 0.000 0.989 243 T HN 0.929 nan 8.240 nan 0.000 0.523 244 G N 2.641 111.469 108.800 0.048 0.000 2.284 244 G HA2 -0.223 3.740 3.960 0.006 0.000 0.247 244 G HA3 -0.223 3.740 3.960 0.006 0.000 0.247 244 G C 0.018 174.941 174.900 0.039 0.000 1.012 244 G CA 0.020 45.147 45.100 0.045 0.000 0.618 244 G HN 0.683 nan 8.290 nan 0.000 0.521 245 L N 0.049 121.296 121.223 0.040 0.000 2.319 245 L HA 0.765 5.108 4.340 0.006 0.000 0.267 245 L C 1.504 178.380 176.870 0.010 0.000 1.011 245 L CA -0.726 54.125 54.840 0.017 0.000 0.818 245 L CB 1.616 43.677 42.059 0.003 0.000 1.316 245 L HN 0.205 nan 8.230 nan 0.000 0.432 246 G N 0.321 109.121 108.800 -0.001 0.000 3.022 246 G HA2 0.203 4.167 3.960 0.006 0.000 0.157 246 G HA3 0.203 4.167 3.960 0.006 0.000 0.157 246 G C -0.099 174.798 174.900 -0.004 0.000 1.691 246 G CA -0.402 44.698 45.100 -0.000 0.000 1.079 246 G HN 0.415 nan 8.290 nan 0.000 0.549 247 M N -0.028 119.568 119.600 -0.007 0.000 2.245 247 M HA 0.453 4.936 4.480 0.006 0.000 0.330 247 M C -0.099 176.189 176.300 -0.021 0.000 1.098 247 M CA 0.419 55.713 55.300 -0.010 0.000 1.172 247 M CB 0.818 33.413 32.600 -0.009 0.000 1.467 247 M HN 0.345 nan 8.290 nan 0.000 0.454 248 T N 4.326 118.865 114.554 -0.024 0.000 2.883 248 T HA 0.715 5.068 4.350 0.006 0.000 0.301 248 T C -1.263 173.417 174.700 -0.033 0.000 1.158 248 T CA -0.532 61.542 62.100 -0.043 0.000 1.007 248 T CB 1.158 69.989 68.868 -0.061 0.000 1.186 248 T HN 0.586 nan 8.240 nan 0.000 0.499 249 I N 2.139 122.684 120.570 -0.040 0.000 2.436 249 I HA 0.373 4.547 4.170 0.006 0.000 0.289 249 I C -0.972 175.131 176.117 -0.023 0.000 1.010 249 I CA -0.748 60.538 61.300 -0.024 0.000 1.098 249 I CB 1.846 39.833 38.000 -0.021 0.000 1.266 249 I HN 0.464 nan 8.210 nan 0.000 0.434 250 D N 6.096 126.495 120.400 -0.002 0.000 2.233 250 D HA 0.712 5.355 4.640 0.006 0.000 0.240 250 D C -0.567 175.752 176.300 0.032 0.000 1.074 250 D CA -0.013 53.996 54.000 0.016 0.000 0.838 250 D CB 2.098 42.917 40.800 0.032 0.000 1.124 250 D HN 0.572 nan 8.370 nan 0.000 0.475 251 A N 1.599 124.445 122.820 0.043 0.000 2.556 251 A HA 0.685 5.009 4.320 0.006 0.000 0.294 251 A C -1.203 176.433 177.584 0.087 0.000 1.091 251 A CA -0.656 51.412 52.037 0.053 0.000 0.704 251 A CB 1.596 20.609 19.000 0.022 0.000 1.300 251 A HN 0.313 nan 8.150 nan 0.000 0.406 252 V N 2.446 122.419 119.914 0.099 0.000 2.417 252 V HA 0.381 4.504 4.120 0.006 0.000 0.291 252 V C -0.729 175.393 176.094 0.047 0.000 1.024 252 V CA -0.525 61.849 62.300 0.125 0.000 0.861 252 V CB 1.469 33.406 31.823 0.191 0.000 0.985 252 V HN 0.665 nan 8.190 nan 0.000 0.436 253 I N 6.360 126.910 120.570 -0.032 0.000 2.315 253 I HA 0.247 4.420 4.170 0.006 0.000 0.291 253 I C 0.419 176.440 176.117 -0.159 0.000 1.006 253 I CA -0.102 61.112 61.300 -0.144 0.000 1.265 253 I CB 1.014 38.939 38.000 -0.124 0.000 1.387 253 I HN 0.856 nan 8.210 nan 0.000 0.475 254 Y N 2.308 122.530 120.300 -0.130 0.000 2.444 254 Y HA 0.502 5.055 4.550 0.006 0.000 0.249 254 Y C 0.071 175.896 175.900 -0.126 0.000 1.134 254 Y CA -0.708 57.297 58.100 -0.159 0.000 1.261 254 Y CB 0.435 38.817 38.460 -0.130 0.000 1.143 254 Y HN 0.426 nan 8.280 nan 0.000 0.523 255 D N -0.237 120.016 120.400 -0.244 0.000 2.736 255 D HA 0.446 5.090 4.640 0.006 0.000 0.223 255 D C 0.231 176.430 176.300 -0.168 0.000 1.231 255 D CA 0.640 54.560 54.000 -0.133 0.000 0.818 255 D CB 2.162 42.921 40.800 -0.068 0.000 1.587 255 D HN 0.511 nan 8.370 nan 0.000 0.463 256 G N 1.160 109.899 108.800 -0.101 0.000 2.698 256 G HA2 -0.175 3.788 3.960 0.006 0.000 0.233 256 G HA3 -0.175 3.788 3.960 0.006 0.000 0.233 256 G C -0.667 174.185 174.900 -0.080 0.000 1.352 256 G CA -0.090 44.958 45.100 -0.088 0.000 0.879 256 G HN 0.794 nan 8.290 nan 0.000 0.567 257 I N -0.598 119.932 120.570 -0.067 0.000 2.509 257 I HA 0.739 4.912 4.170 0.006 0.000 0.293 257 I C -0.789 175.295 176.117 -0.054 0.000 1.020 257 I CA -1.279 59.990 61.300 -0.051 0.000 1.088 257 I CB 1.557 39.536 38.000 -0.034 0.000 1.267 257 I HN 0.812 nan 8.210 nan 0.000 0.430 258 L N 7.855 129.051 121.223 -0.046 0.000 2.333 258 L HA 0.598 4.941 4.340 0.006 0.000 0.280 258 L C -0.961 175.891 176.870 -0.029 0.000 1.004 258 L CA -0.095 54.719 54.840 -0.043 0.000 0.820 258 L CB 1.190 43.222 42.059 -0.046 0.000 1.247 258 L HN 0.570 nan 8.230 nan 0.000 0.416 259 R N 3.370 123.853 120.500 -0.027 0.000 2.732 259 R HA 0.372 4.715 4.340 0.006 0.000 0.278 259 R C 0.676 176.964 176.300 -0.021 0.000 0.976 259 R CA -0.648 55.439 56.100 -0.021 0.000 0.963 259 R CB 1.485 31.773 30.300 -0.019 0.000 1.150 259 R HN 0.696 nan 8.270 nan 0.000 0.478 260 K N 0.116 120.506 120.400 -0.018 0.000 2.360 260 K HA -0.132 4.191 4.320 0.006 0.000 0.201 260 K C -0.042 176.547 176.600 -0.019 0.000 1.046 260 K CA 1.490 57.766 56.287 -0.019 0.000 0.940 260 K CB 0.182 32.673 32.500 -0.015 0.000 0.748 260 K HN 0.425 nan 8.250 nan 0.000 0.465 261 D N 1.048 121.437 120.400 -0.018 0.000 2.395 261 D HA 0.080 4.724 4.640 0.006 0.000 0.213 261 D C -0.437 175.851 176.300 -0.019 0.000 1.110 261 D CA -0.036 53.954 54.000 -0.017 0.000 0.835 261 D CB 0.202 40.994 40.800 -0.014 0.000 0.965 261 D HN 0.188 nan 8.370 nan 0.000 0.505 262 D N 0.843 121.230 120.400 -0.022 0.000 2.368 262 D HA 0.099 4.742 4.640 0.006 0.000 0.240 262 D C 0.334 176.619 176.300 -0.025 0.000 1.169 262 D CA 0.636 54.621 54.000 -0.024 0.000 0.906 262 D CB 0.966 41.749 40.800 -0.030 0.000 1.187 262 D HN -0.204 nan 8.370 nan 0.000 0.435 263 T N 1.165 115.704 114.554 -0.025 0.000 2.794 263 T HA 0.557 4.911 4.350 0.006 0.000 0.280 263 T C 0.192 174.875 174.700 -0.028 0.000 0.987 263 T CA -0.603 61.483 62.100 -0.024 0.000 0.993 263 T CB 0.369 69.225 68.868 -0.021 0.000 0.939 263 T HN 0.215 nan 8.240 nan 0.000 0.449 264 I N 0.400 120.953 120.570 -0.028 0.000 2.509 264 I HA 0.922 5.096 4.170 0.006 0.000 0.293 264 I C -0.259 175.842 176.117 -0.027 0.000 1.020 264 I CA -1.456 59.826 61.300 -0.031 0.000 1.088 264 I CB 1.804 39.783 38.000 -0.035 0.000 1.267 264 I HN 0.580 nan 8.210 nan 0.000 0.430 265 A N 6.941 129.744 122.820 -0.028 0.000 2.312 265 A HA 0.975 5.298 4.320 0.006 0.000 0.328 265 A C -0.388 177.183 177.584 -0.022 0.000 1.158 265 A CA -0.609 51.414 52.037 -0.023 0.000 0.821 265 A CB 1.275 20.262 19.000 -0.022 0.000 1.170 265 A HN 0.897 nan 8.150 nan 0.000 0.490 266 M N 0.538 120.128 119.600 -0.017 0.000 2.880 266 M HA 0.497 4.981 4.480 0.006 0.000 0.269 266 M C -0.933 175.360 176.300 -0.013 0.000 1.248 266 M CA -0.519 54.773 55.300 -0.014 0.000 0.821 266 M CB 1.884 34.475 32.600 -0.014 0.000 1.650 266 M HN 0.604 nan 8.290 nan 0.000 0.479 267 M N 0.843 120.436 119.600 -0.011 0.000 2.336 267 M HA 0.581 5.064 4.480 0.006 0.000 0.342 267 M C -0.435 175.859 176.300 -0.010 0.000 1.128 267 M CA 0.112 55.405 55.300 -0.011 0.000 1.016 267 M CB 1.950 34.544 32.600 -0.011 0.000 1.665 267 M HN 0.749 nan 8.290 nan 0.000 0.445 268 T N 0.200 114.748 114.554 -0.010 0.000 2.864 268 T HA 0.462 4.815 4.350 0.006 0.000 0.276 268 T C 1.033 175.727 174.700 -0.010 0.000 1.006 268 T CA 0.109 62.204 62.100 -0.010 0.000 0.970 268 T CB 0.738 69.600 68.868 -0.010 0.000 1.420 268 T HN 0.805 nan 8.240 nan 0.000 0.601 269 S N -0.291 115.403 115.700 -0.010 0.000 2.489 269 S HA 0.109 4.583 4.470 0.006 0.000 0.228 269 S C 1.434 176.028 174.600 -0.010 0.000 0.995 269 S CA 0.598 58.792 58.200 -0.010 0.000 0.934 269 S CB -0.195 62.999 63.200 -0.009 0.000 0.771 269 S HN 0.660 nan 8.310 nan 0.000 0.522 270 K N 0.263 120.657 120.400 -0.010 0.000 2.344 270 K HA 0.284 4.608 4.320 0.006 0.000 0.200 270 K C -0.331 176.262 176.600 -0.010 0.000 1.132 270 K CA 0.506 56.787 56.287 -0.010 0.000 0.935 270 K CB 0.371 32.866 32.500 -0.009 0.000 1.089 270 K HN 0.366 nan 8.250 nan 0.000 0.496 271 D N -0.432 119.961 120.400 -0.010 0.000 2.768 271 D HA 0.164 4.808 4.640 0.006 0.000 0.327 271 D C -0.926 175.367 176.300 -0.011 0.000 1.302 271 D CA -0.601 53.392 54.000 -0.011 0.000 0.897 271 D CB 1.465 42.259 40.800 -0.010 0.000 1.420 271 D HN -0.302 nan 8.370 nan 0.000 0.494 272 V N 1.324 121.231 119.914 -0.012 0.000 2.546 272 V HA 0.429 4.553 4.120 0.006 0.000 0.284 272 V C 0.531 176.618 176.094 -0.012 0.000 1.050 272 V CA -0.226 62.067 62.300 -0.012 0.000 0.981 272 V CB 0.672 32.487 31.823 -0.013 0.000 0.990 272 V HN 0.423 nan 8.190 nan 0.000 0.474 273 I N 1.918 122.481 120.570 -0.013 0.000 3.239 273 I HA 0.988 5.161 4.170 0.006 0.000 0.314 273 I C -0.308 175.801 176.117 -0.015 0.000 1.126 273 I CA -0.656 60.636 61.300 -0.013 0.000 0.973 273 I CB 2.628 40.621 38.000 -0.012 0.000 1.252 273 I HN 0.619 nan 8.210 nan 0.000 0.463 274 S N 0.781 116.472 115.700 -0.015 0.000 2.588 274 S HA 0.859 5.332 4.470 0.006 0.000 0.275 274 S C -0.817 173.774 174.600 -0.016 0.000 1.130 274 S CA -0.478 57.712 58.200 -0.017 0.000 0.855 274 S CB 2.009 65.199 63.200 -0.017 0.000 1.116 274 S HN 0.858 nan 8.310 nan 0.000 0.472 275 T N 1.248 115.791 114.554 -0.018 0.000 2.894 275 T HA 0.591 4.945 4.350 0.006 0.000 0.309 275 T C -1.137 173.551 174.700 -0.019 0.000 1.208 275 T CA -0.776 61.313 62.100 -0.018 0.000 1.016 275 T CB 1.655 70.512 68.868 -0.018 0.000 1.192 275 T HN 0.669 nan 8.240 nan 0.000 0.491 276 R N 1.837 122.326 120.500 -0.018 0.000 2.221 276 R HA 0.507 4.850 4.340 0.006 0.000 0.327 276 R C -0.372 175.916 176.300 -0.020 0.000 1.033 276 R CA -0.813 55.276 56.100 -0.018 0.000 0.887 276 R CB -0.288 30.003 30.300 -0.016 0.000 1.057 276 R HN 0.610 nan 8.270 nan 0.000 0.455 277 I N 5.366 125.922 120.570 -0.023 0.000 2.618 277 I HA -0.001 4.173 4.170 0.006 0.000 0.284 277 I C 1.403 177.506 176.117 -0.024 0.000 1.146 277 I CA 0.382 61.667 61.300 -0.025 0.000 1.425 277 I CB 0.902 38.886 38.000 -0.028 0.000 1.383 277 I HN 0.637 nan 8.210 nan 0.000 0.562 278 R N 2.589 123.073 120.500 -0.026 0.000 2.146 278 R HA 0.193 4.536 4.340 0.006 0.000 0.206 278 R C -0.111 176.174 176.300 -0.026 0.000 1.049 278 R CA 0.482 56.568 56.100 -0.023 0.000 1.029 278 R CB 0.412 30.699 30.300 -0.022 0.000 0.949 278 R HN 0.623 nan 8.270 nan 0.000 0.471 279 S N -0.171 115.508 115.700 -0.036 0.000 2.556 279 S HA 0.462 4.935 4.470 0.006 0.000 0.271 279 S C -1.277 173.291 174.600 -0.054 0.000 1.135 279 S CA -0.743 57.432 58.200 -0.041 0.000 0.858 279 S CB 2.380 65.552 63.200 -0.047 0.000 1.114 279 S HN 0.022 nan 8.310 nan 0.000 0.468 280 L N 2.670 123.865 121.223 -0.047 0.000 2.319 280 L HA 0.585 4.928 4.340 0.006 0.000 0.281 280 L C -1.299 175.536 176.870 -0.058 0.000 1.005 280 L CA -0.508 54.302 54.840 -0.050 0.000 0.828 280 L CB 1.044 43.087 42.059 -0.027 0.000 1.227 280 L HN 0.410 nan 8.230 nan 0.000 0.415 281 L N 3.450 124.609 121.223 -0.106 0.000 2.341 281 L HA 0.629 4.972 4.340 0.006 0.000 0.278 281 L C -0.109 176.727 176.870 -0.057 0.000 1.005 281 L CA -0.709 54.055 54.840 -0.127 0.000 0.818 281 L CB 1.957 43.779 42.059 -0.394 0.000 1.259 281 L HN 0.493 nan 8.230 nan 0.000 0.418 282 K N 1.869 122.302 120.400 0.055 0.000 2.395 282 K HA 0.780 5.103 4.320 0.006 0.000 0.245 282 K C -3.127 173.598 176.600 0.207 0.000 1.017 282 K CA -2.012 54.334 56.287 0.098 0.000 0.852 282 K CB 1.555 34.074 32.500 0.032 0.000 1.311 282 K HN 0.269 nan 8.250 nan 0.000 0.452 283 P HA 0.308 nan 4.420 nan 0.000 0.272 283 P C -0.620 176.721 177.300 0.069 0.000 1.230 283 P CA -0.538 62.647 63.100 0.141 0.000 0.788 283 P CB 0.342 32.090 31.700 0.080 0.000 0.949 284 R N 2.130 122.644 120.500 0.025 0.000 2.640 284 R HA 0.163 4.506 4.340 0.006 0.000 0.270 284 R C -2.007 174.292 176.300 -0.002 0.000 1.024 284 R CA -1.255 54.848 56.100 0.005 0.000 1.085 284 R CB -1.327 28.958 30.300 -0.026 0.000 0.963 284 R HN 0.428 nan 8.270 nan 0.000 0.426 285 P HA -0.011 nan 4.420 nan 0.000 0.270 285 P C 0.156 177.450 177.300 -0.009 0.000 1.227 285 P CA 0.038 63.134 63.100 -0.007 0.000 0.788 285 P CB 0.371 32.068 31.700 -0.005 0.000 0.926 292 S N -0.359 115.331 115.700 -0.016 0.000 2.562 292 S HA 0.361 4.835 4.470 0.006 0.000 0.281 292 S C 1.103 175.689 174.600 -0.023 0.000 1.333 292 S CA 0.179 58.370 58.200 -0.016 0.000 1.052 292 S CB 0.816 64.008 63.200 -0.014 0.000 0.884 292 S HN 0.505 nan 8.310 nan 0.000 0.506 293 R N 2.106 122.594 120.500 -0.019 0.000 2.280 293 R HA 0.234 4.578 4.340 0.006 0.000 0.195 293 R C 0.297 176.577 176.300 -0.033 0.000 0.935 293 R CA 0.420 56.505 56.100 -0.025 0.000 1.033 293 R CB 0.036 30.326 30.300 -0.016 0.000 0.964 293 R HN 0.538 nan 8.270 nan 0.000 0.489 294 K N 0.895 121.280 120.400 -0.026 0.000 2.295 294 K HA 0.030 4.354 4.320 0.006 0.000 0.270 294 K C 0.678 177.222 176.600 -0.093 0.000 1.011 294 K CA 0.062 56.334 56.287 -0.026 0.000 0.953 294 K CB 0.860 33.369 32.500 0.014 0.000 0.956 294 K HN -0.071 nan 8.250 nan 0.000 0.477 295 K N 1.960 122.254 120.400 -0.177 0.000 2.361 295 K HA 0.071 4.394 4.320 0.006 0.000 0.196 295 K C -0.451 175.748 176.600 -0.669 0.000 1.039 295 K CA 0.648 56.661 56.287 -0.457 0.000 1.001 295 K CB 0.376 32.490 32.500 -0.642 0.000 0.795 295 K HN 0.408 nan 8.250 nan 0.000 0.495 296 F N -0.246 119.703 119.950 -0.002 0.000 2.675 296 F HA 0.338 4.868 4.527 0.006 0.000 0.324 296 F C -0.587 175.211 175.800 -0.004 0.000 1.106 296 F CA -1.149 56.850 58.000 -0.002 0.000 0.970 296 F CB 1.730 40.731 39.000 0.001 0.000 1.385 296 F HN -0.263 nan 8.300 nan 0.000 0.489 297 Q N 1.765 121.701 119.800 0.227 0.000 2.330 297 Q HA 0.383 4.726 4.340 0.006 0.000 0.269 297 Q C -1.421 174.628 176.000 0.083 0.000 1.022 297 Q CA -0.865 55.005 55.803 0.112 0.000 0.796 297 Q CB 1.715 30.492 28.738 0.066 0.000 1.271 297 Q HN 0.547 nan 8.270 nan 0.000 0.450 298 K N 1.615 122.048 120.400 0.055 0.000 2.295 298 K HA 0.410 4.733 4.320 0.006 0.000 0.270 298 K C -0.920 175.690 176.600 0.016 0.000 1.011 298 K CA -0.286 56.017 56.287 0.026 0.000 0.953 298 K CB 1.376 33.888 32.500 0.020 0.000 0.956 298 K HN 0.337 nan 8.250 nan 0.000 0.477 299 V N 2.096 122.013 119.914 0.005 0.000 2.925 299 V HA 0.029 4.152 4.120 0.006 0.000 0.311 299 V C -0.177 175.916 176.094 -0.002 0.000 1.104 299 V CA -0.590 61.712 62.300 0.003 0.000 0.954 299 V CB 2.089 33.914 31.823 0.003 0.000 1.022 299 V HN 0.763 nan 8.190 nan 0.000 0.427 300 D N 1.770 122.169 120.400 -0.001 0.000 2.194 300 D HA 0.057 4.700 4.640 0.006 0.000 0.204 300 D C 0.668 176.965 176.300 -0.006 0.000 0.964 300 D CA 1.111 55.109 54.000 -0.004 0.000 0.846 300 D CB 0.490 41.288 40.800 -0.003 0.000 0.962 300 D HN 0.827 nan 8.370 nan 0.000 0.490 301 E N -1.964 118.234 120.200 -0.003 0.000 2.432 301 E HA 0.478 4.831 4.350 0.006 0.000 0.279 301 E C -1.571 175.032 176.600 0.004 0.000 1.099 301 E CA -0.945 55.453 56.400 -0.004 0.000 0.859 301 E CB 1.787 31.483 29.700 -0.007 0.000 1.402 301 E HN -0.181 nan 8.360 nan 0.000 0.451 302 V N 0.629 120.545 119.914 0.004 0.000 2.969 302 V HA 0.478 4.601 4.120 0.006 0.000 0.304 302 V C -1.623 174.474 176.094 0.004 0.000 1.192 302 V CA -0.560 61.753 62.300 0.020 0.000 0.962 302 V CB 2.086 33.935 31.823 0.042 0.000 1.045 302 V HN 0.628 nan 8.190 nan 0.000 0.428 303 V N 4.971 124.892 119.914 0.012 0.000 2.581 303 V HA 0.753 4.876 4.120 0.006 0.000 0.303 303 V C 0.745 176.818 176.094 -0.035 0.000 1.041 303 V CA -0.289 62.003 62.300 -0.014 0.000 0.907 303 V CB 1.733 33.552 31.823 -0.007 0.000 0.994 303 V HN 1.363 nan 8.190 nan 0.000 0.442 304 A N 3.662 126.437 122.820 -0.075 0.000 2.608 304 A HA 0.395 4.719 4.320 0.006 0.000 0.239 304 A C 1.038 178.526 177.584 -0.159 0.000 1.018 304 A CA 0.851 52.813 52.037 -0.124 0.000 0.766 304 A CB -0.704 18.231 19.000 -0.109 0.000 0.928 304 A HN 2.524 nan 8.150 nan 0.000 0.512 305 A N 0.456 123.088 122.820 -0.314 0.000 4.559 305 A HA 0.521 4.844 4.320 0.006 0.000 0.180 305 A C 0.150 177.405 177.584 -0.549 0.000 1.163 305 A CA 0.338 52.029 52.037 -0.577 0.000 0.913 305 A CB -1.745 17.092 19.000 -0.272 0.000 0.871 305 A HN 2.852 nan 8.150 nan 0.000 0.503 306 A N -0.566 121.987 122.820 -0.445 0.000 2.549 306 A HA 0.936 5.259 4.320 0.006 0.000 0.297 306 A C 0.113 177.848 177.584 0.251 0.000 1.061 306 A CA 0.091 52.161 52.037 0.056 0.000 0.690 306 A CB 1.074 20.200 19.000 0.211 0.000 1.287 306 A HN 2.158 nan 8.150 nan 0.000 0.402 307 G N 0.257 109.363 108.800 0.509 0.000 2.422 307 G HA2 0.614 4.577 3.960 0.006 0.000 0.317 307 G HA3 0.614 4.577 3.960 0.006 0.000 0.317 307 G C -1.215 173.850 174.900 0.276 0.000 1.210 307 G CA -0.254 45.065 45.100 0.365 0.000 0.930 307 G HN 0.929 nan 8.290 nan 0.000 0.468 308 I N 0.457 121.120 120.570 0.154 0.000 2.994 308 I HA 0.607 4.781 4.170 0.006 0.000 0.306 308 I C -0.732 175.399 176.117 0.023 0.000 1.195 308 I CA -1.248 60.103 61.300 0.085 0.000 1.001 308 I CB 2.521 40.557 38.000 0.060 0.000 1.244 308 I HN 0.392 nan 8.210 nan 0.000 0.437 309 K N 6.467 126.843 120.400 -0.040 0.000 2.206 309 K HA 0.686 5.010 4.320 0.006 0.000 0.264 309 K C -1.662 174.868 176.600 -0.117 0.000 0.967 309 K CA -0.456 55.766 56.287 -0.107 0.000 0.844 309 K CB 0.959 33.308 32.500 -0.251 0.000 1.099 309 K HN 0.609 nan 8.250 nan 0.000 0.441 310 I N 4.126 124.641 120.570 -0.091 0.000 2.474 310 I HA 0.278 4.451 4.170 0.006 0.000 0.294 310 I C -0.808 175.260 176.117 -0.082 0.000 1.005 310 I CA -1.270 59.984 61.300 -0.076 0.000 1.113 310 I CB 2.128 40.099 38.000 -0.048 0.000 1.289 310 I HN 0.272 nan 8.210 nan 0.000 0.436 311 V N 5.111 124.978 119.914 -0.079 0.000 2.384 311 V HA 0.882 5.006 4.120 0.006 0.000 0.287 311 V C -0.005 176.063 176.094 -0.044 0.000 1.020 311 V CA -0.371 61.890 62.300 -0.066 0.000 0.850 311 V CB 1.156 32.936 31.823 -0.071 0.000 0.987 311 V HN 0.876 nan 8.190 nan 0.000 0.436 312 A N 5.612 128.411 122.820 -0.035 0.000 2.589 312 A HA 0.884 5.207 4.320 0.006 0.000 0.296 312 A C -2.780 174.791 177.584 -0.022 0.000 1.062 312 A CA -1.246 50.775 52.037 -0.027 0.000 0.686 312 A CB 1.458 20.442 19.000 -0.027 0.000 1.282 312 A HN 0.572 nan 8.150 nan 0.000 0.404 313 P HA -0.118 nan 4.420 nan 0.000 0.217 313 P C 1.122 178.414 177.300 -0.013 0.000 1.125 313 P CA 1.380 64.472 63.100 -0.014 0.000 0.897 313 P CB 0.111 31.803 31.700 -0.013 0.000 0.561 314 G N 0.202 108.994 108.800 -0.012 0.000 2.819 314 G HA2 0.126 4.089 3.960 0.006 0.000 0.272 314 G HA3 0.126 4.089 3.960 0.006 0.000 0.272 314 G C 0.744 175.637 174.900 -0.012 0.000 0.701 314 G CA 0.071 45.165 45.100 -0.011 0.000 2.095 314 G HN 0.470 nan 8.290 nan 0.000 0.577 315 I N -2.734 117.829 120.570 -0.012 0.000 3.974 315 I HA 0.263 4.436 4.170 0.006 0.000 0.334 315 I C 0.618 176.728 176.117 -0.010 0.000 1.437 315 I CA -0.435 60.858 61.300 -0.012 0.000 1.113 315 I CB 0.507 38.498 38.000 -0.015 0.000 1.063 315 I HN -0.099 nan 8.210 nan 0.000 0.400 316 D N 2.200 122.595 120.400 -0.009 0.000 2.158 316 D HA -0.239 4.404 4.640 0.006 0.000 0.197 316 D C 1.312 177.608 176.300 -0.007 0.000 0.995 316 D CA 1.746 55.742 54.000 -0.007 0.000 0.846 316 D CB -0.059 40.737 40.800 -0.007 0.000 0.941 316 D HN 0.484 nan 8.370 nan 0.000 0.456 317 D N -0.395 120.001 120.400 -0.008 0.000 2.358 317 D HA 0.034 4.678 4.640 0.006 0.000 0.224 317 D C -0.494 175.801 176.300 -0.008 0.000 1.123 317 D CA -0.130 53.866 54.000 -0.008 0.000 0.833 317 D CB 0.403 41.199 40.800 -0.008 0.000 0.946 317 D HN -0.172 nan 8.370 nan 0.000 0.505 318 V N 1.835 121.744 119.914 -0.008 0.000 2.637 318 V HA 0.070 4.193 4.120 0.006 0.000 0.296 318 V C 0.893 176.984 176.094 -0.006 0.000 1.046 318 V CA 0.094 62.389 62.300 -0.008 0.000 1.066 318 V CB 1.113 32.931 31.823 -0.008 0.000 0.968 318 V HN 0.204 nan 8.190 nan 0.000 0.483 319 M N 4.281 123.877 119.600 -0.006 0.000 2.185 319 M HA 0.382 4.866 4.480 0.006 0.000 0.357 319 M C 0.493 176.792 176.300 -0.002 0.000 1.260 319 M CA -0.080 55.217 55.300 -0.005 0.000 1.124 319 M CB 1.013 33.609 32.600 -0.007 0.000 1.600 319 M HN 0.778 nan 8.290 nan 0.000 0.467 320 A N 2.643 125.462 122.820 -0.001 0.000 2.511 320 A HA 0.481 4.805 4.320 0.006 0.000 0.242 320 A C 1.186 178.770 177.584 0.001 0.000 1.069 320 A CA 0.614 52.653 52.037 0.004 0.000 0.763 320 A CB -0.353 18.650 19.000 0.005 0.000 1.001 320 A HN 1.199 nan 8.150 nan 0.000 0.498 321 G N 0.906 109.709 108.800 0.006 0.000 2.194 321 G HA2 -0.180 3.783 3.960 0.006 0.000 0.236 321 G HA3 -0.180 3.783 3.960 0.006 0.000 0.236 321 G C 0.705 175.606 174.900 0.002 0.000 0.987 321 G CA 0.611 45.712 45.100 0.001 0.000 0.635 321 G HN 1.804 nan 8.290 nan 0.000 0.520 322 S N 1.787 117.489 115.700 0.004 0.000 2.572 322 S HA 0.553 5.027 4.470 0.006 0.000 0.279 322 S C -1.749 172.860 174.600 0.014 0.000 1.341 322 S CA -0.351 57.850 58.200 0.003 0.000 1.043 322 S CB 0.959 64.157 63.200 -0.002 0.000 0.887 322 S HN 0.203 nan 8.310 nan 0.000 0.516 323 P HA 0.290 nan 4.420 nan 0.000 0.272 323 P C -1.201 176.102 177.300 0.006 0.000 1.230 323 P CA -0.531 62.587 63.100 0.029 0.000 0.788 323 P CB 0.400 32.114 31.700 0.023 0.000 0.949 324 L N 2.584 123.800 121.223 -0.010 0.000 2.376 324 L HA 0.540 4.883 4.340 0.006 0.000 0.275 324 L C -0.975 175.854 176.870 -0.068 0.000 0.987 324 L CA -0.308 54.510 54.840 -0.037 0.000 0.828 324 L CB 1.016 43.051 42.059 -0.040 0.000 1.249 324 L HN 0.206 nan 8.230 nan 0.000 0.409 325 R N 4.442 124.907 120.500 -0.057 0.000 2.532 325 R HA 0.581 4.924 4.340 0.006 0.000 0.297 325 R C -1.085 175.180 176.300 -0.057 0.000 0.984 325 R CA -0.810 55.251 56.100 -0.066 0.000 0.884 325 R CB 1.927 32.199 30.300 -0.047 0.000 1.182 325 R HN 0.558 nan 8.270 nan 0.000 0.442 326 V N 0.445 120.320 119.914 -0.065 0.000 2.614 326 V HA 0.339 4.463 4.120 0.006 0.000 0.291 326 V C 0.560 176.629 176.094 -0.042 0.000 1.049 326 V CA -0.771 61.498 62.300 -0.052 0.000 1.038 326 V CB 1.109 32.898 31.823 -0.056 0.000 0.980 326 V HN 0.322 nan 8.190 nan 0.000 0.481 327 V N 4.549 124.442 119.914 -0.034 0.000 2.465 327 V HA 0.385 4.508 4.120 0.006 0.000 0.279 327 V C 0.898 176.977 176.094 -0.025 0.000 1.045 327 V CA 0.307 62.590 62.300 -0.028 0.000 0.938 327 V CB 0.873 32.682 31.823 -0.024 0.000 0.986 327 V HN 1.144 nan 8.190 nan 0.000 0.467 328 T N 1.138 115.679 114.554 -0.023 0.000 3.238 328 T HA 0.108 4.461 4.350 0.006 0.000 0.242 328 T C 0.235 174.925 174.700 -0.017 0.000 0.980 328 T CA 0.177 62.265 62.100 -0.020 0.000 1.235 328 T CB 0.253 69.108 68.868 -0.021 0.000 1.069 328 T HN 0.689 nan 8.240 nan 0.000 0.407 329 D N 1.767 122.157 120.400 -0.017 0.000 2.392 329 D HA 0.299 4.943 4.640 0.006 0.000 0.228 329 D C -2.067 174.224 176.300 -0.015 0.000 1.074 329 D CA -2.232 51.759 54.000 -0.015 0.000 0.838 329 D CB 2.108 42.900 40.800 -0.013 0.000 1.067 329 D HN -0.075 nan 8.370 nan 0.000 0.511 330 P HA -0.139 nan 4.420 nan 0.000 0.216 330 P C 1.126 178.418 177.300 -0.013 0.000 1.153 330 P CA 0.779 63.870 63.100 -0.014 0.000 0.858 330 P CB 0.536 32.229 31.700 -0.012 0.000 0.789 331 E N -0.247 119.946 120.200 -0.012 0.000 2.072 331 E HA -0.168 4.186 4.350 0.006 0.000 0.190 331 E C 1.956 178.549 176.600 -0.011 0.000 0.982 331 E CA 1.138 57.531 56.400 -0.011 0.000 0.803 331 E CB -0.312 29.382 29.700 -0.010 0.000 0.755 331 E HN 0.161 nan 8.360 nan 0.000 0.453 332 K N 0.263 120.656 120.400 -0.012 0.000 2.057 332 K HA -0.081 4.242 4.320 0.006 0.000 0.206 332 K C 2.074 178.667 176.600 -0.013 0.000 1.050 332 K CA 1.161 57.441 56.287 -0.012 0.000 0.935 332 K CB 0.124 32.617 32.500 -0.012 0.000 0.715 332 K HN -0.057 nan 8.250 nan 0.000 0.439 333 V N 1.141 121.047 119.914 -0.015 0.000 2.307 333 V HA -0.205 3.918 4.120 0.006 0.000 0.245 333 V C 2.512 178.597 176.094 -0.015 0.000 1.045 333 V CA 1.914 64.204 62.300 -0.016 0.000 1.024 333 V CB -0.595 31.216 31.823 -0.019 0.000 0.651 333 V HN 0.374 nan 8.190 nan 0.000 0.449 334 R N 0.650 121.142 120.500 -0.014 0.000 2.080 334 R HA -0.216 4.127 4.340 0.006 0.000 0.236 334 R C 2.721 179.014 176.300 -0.013 0.000 1.137 334 R CA 2.286 58.379 56.100 -0.013 0.000 0.943 334 R CB -0.310 29.983 30.300 -0.012 0.000 0.846 334 R HN 0.732 nan 8.270 nan 0.000 0.431 335 E N 0.094 120.287 120.200 -0.012 0.000 2.110 335 E HA -0.189 4.165 4.350 0.006 0.000 0.193 335 E C 1.659 178.252 176.600 -0.012 0.000 0.988 335 E CA 1.522 57.915 56.400 -0.012 0.000 0.804 335 E CB -0.644 29.049 29.700 -0.011 0.000 0.745 335 E HN 0.660 nan 8.360 nan 0.000 0.458 336 E N 0.194 120.387 120.200 -0.012 0.000 2.110 336 E HA -0.040 4.313 4.350 0.006 0.000 0.193 336 E C 2.309 178.903 176.600 -0.011 0.000 0.988 336 E CA 1.470 57.863 56.400 -0.011 0.000 0.804 336 E CB -0.293 29.401 29.700 -0.010 0.000 0.745 336 E HN 0.488 nan 8.360 nan 0.000 0.458 337 I N 0.810 121.373 120.570 -0.012 0.000 2.286 337 I HA -0.238 3.935 4.170 0.006 0.000 0.245 337 I C 2.320 178.429 176.117 -0.013 0.000 1.104 337 I CA 0.710 62.003 61.300 -0.011 0.000 1.397 337 I CB -0.100 37.892 38.000 -0.012 0.000 1.072 337 I HN 0.126 nan 8.210 nan 0.000 0.417 338 L N 0.510 121.724 121.223 -0.014 0.000 2.046 338 L HA -0.226 4.118 4.340 0.006 0.000 0.208 338 L C 2.861 179.721 176.870 -0.017 0.000 1.077 338 L CA 1.897 56.728 54.840 -0.015 0.000 0.747 338 L CB -0.604 41.446 42.059 -0.014 0.000 0.896 338 L HN 0.386 nan 8.230 nan 0.000 0.432 339 S N -0.964 114.727 115.700 -0.016 0.000 2.382 339 S HA -0.270 4.204 4.470 0.006 0.000 0.228 339 S C 1.775 176.362 174.600 -0.021 0.000 1.027 339 S CA 1.453 59.642 58.200 -0.018 0.000 0.991 339 S CB -0.358 62.833 63.200 -0.016 0.000 0.823 339 S HN 0.497 nan 8.310 nan 0.000 0.469 340 E N 0.917 121.104 120.200 -0.020 0.000 2.028 340 E HA -0.109 4.245 4.350 0.006 0.000 0.191 340 E C 1.933 178.517 176.600 -0.027 0.000 0.988 340 E CA 1.356 57.741 56.400 -0.025 0.000 0.799 340 E CB -0.116 29.571 29.700 -0.021 0.000 0.755 340 E HN 0.466 nan 8.360 nan 0.000 0.447 341 I N 1.276 121.832 120.570 -0.023 0.000 2.361 341 I HA -0.184 3.989 4.170 0.006 0.000 0.251 341 I C 2.230 178.331 176.117 -0.026 0.000 1.133 341 I CA 1.179 62.464 61.300 -0.024 0.000 1.413 341 I CB -1.170 36.819 38.000 -0.020 0.000 1.073 341 I HN 0.167 nan 8.210 nan 0.000 0.424 342 E N 1.265 121.450 120.200 -0.024 0.000 2.118 342 E HA -0.212 4.142 4.350 0.006 0.000 0.195 342 E C 1.436 178.017 176.600 -0.031 0.000 0.992 342 E CA 1.215 57.599 56.400 -0.026 0.000 0.804 342 E CB -0.086 29.600 29.700 -0.023 0.000 0.741 342 E HN 0.395 nan 8.360 nan 0.000 0.458 343 D N -1.030 119.350 120.400 -0.033 0.000 2.363 343 D HA 0.005 4.648 4.640 0.006 0.000 0.226 343 D C 1.393 177.668 176.300 -0.042 0.000 1.020 343 D CA 0.496 54.473 54.000 -0.038 0.000 0.892 343 D CB 0.279 41.056 40.800 -0.038 0.000 0.900 343 D HN 0.324 nan 8.370 nan 0.000 0.531 344 I N -0.226 120.321 120.570 -0.039 0.000 3.300 344 I HA -0.049 4.125 4.170 0.006 0.000 0.279 344 I C 2.102 178.195 176.117 -0.040 0.000 1.172 344 I CA -0.008 61.267 61.300 -0.041 0.000 1.431 344 I CB 0.321 38.299 38.000 -0.037 0.000 1.240 344 I HN -0.242 nan 8.210 nan 0.000 0.453 345 K N 1.600 121.980 120.400 -0.034 0.000 1.984 345 K HA 0.138 4.461 4.320 0.006 0.000 0.219 345 K C 0.597 177.175 176.600 -0.036 0.000 1.033 345 K CA 0.870 57.138 56.287 -0.032 0.000 0.983 345 K CB -0.212 32.273 32.500 -0.026 0.000 0.762 345 K HN 0.141 nan 8.250 nan 0.000 0.445 346 I N 1.358 121.908 120.570 -0.035 0.000 8.150 346 I HA -0.219 3.955 4.170 0.006 0.000 0.126 346 I C -0.764 175.332 176.117 -0.035 0.000 1.852 346 I CA 0.052 61.329 61.300 -0.038 0.000 2.037 346 I CB -0.290 37.680 38.000 -0.050 0.000 3.778 346 I HN 0.444 nan 8.210 nan 0.000 0.169 347 D N 5.607 125.988 120.400 -0.031 0.000 2.296 347 D HA 0.381 5.024 4.640 0.006 0.000 0.224 347 D C -0.654 175.632 176.300 -0.024 0.000 1.324 347 D CA 0.393 54.377 54.000 -0.026 0.000 0.940 347 D CB 1.276 42.064 40.800 -0.020 0.000 1.492 347 D HN 0.711 nan 8.370 nan 0.000 0.531 348 T N 0.041 114.578 114.554 -0.027 0.000 2.831 348 T HA 0.473 4.826 4.350 0.006 0.000 0.287 348 T C 0.464 175.152 174.700 -0.019 0.000 1.070 348 T CA -0.510 61.576 62.100 -0.024 0.000 1.010 348 T CB 1.780 70.630 68.868 -0.030 0.000 1.264 348 T HN -0.105 nan 8.240 nan 0.000 0.532 349 D N 0.159 120.551 120.400 -0.014 0.000 2.327 349 D HA 0.130 4.773 4.640 0.006 0.000 0.205 349 D C 1.306 177.602 176.300 -0.006 0.000 0.989 349 D CA 0.634 54.631 54.000 -0.006 0.000 0.873 349 D CB 0.188 40.988 40.800 -0.001 0.000 0.955 349 D HN 0.706 nan 8.370 nan 0.000 0.515 350 E N 0.091 120.281 120.200 -0.016 0.000 2.869 350 E HA 0.632 4.986 4.350 0.006 0.000 0.258 350 E C 0.916 177.485 176.600 -0.051 0.000 1.354 350 E CA -0.611 55.776 56.400 -0.020 0.000 1.065 350 E CB -0.132 29.555 29.700 -0.022 0.000 1.215 350 E HN 0.252 nan 8.360 nan 0.000 0.659 351 A N -0.924 121.851 122.820 -0.075 0.000 6.048 351 A HA 0.222 4.546 4.320 0.006 0.000 0.289 351 A C 0.914 178.350 177.584 -0.246 0.000 1.956 351 A CA 1.315 53.229 52.037 -0.206 0.000 0.733 351 A CB -1.843 17.016 19.000 -0.235 0.000 1.204 351 A HN 2.180 nan 8.150 nan 0.000 0.387 352 G N -4.230 104.276 108.800 -0.490 0.000 2.682 352 G HA2 0.764 4.728 3.960 0.006 0.000 0.303 352 G HA3 0.764 4.728 3.960 0.006 0.000 0.303 352 G C -0.333 174.436 174.900 -0.219 0.000 1.341 352 G CA 0.574 45.511 45.100 -0.272 0.000 0.784 352 G HN 2.425 nan 8.290 nan 0.000 0.497 353 V N -1.693 118.225 119.914 0.007 0.000 3.360 353 V HA -0.165 3.958 4.120 0.006 0.000 0.481 353 V C -0.234 175.831 176.094 -0.049 0.000 0.682 353 V CA -0.116 62.180 62.300 -0.006 0.000 2.023 353 V CB -1.100 30.667 31.823 -0.093 0.000 2.472 353 V HN 1.109 nan 8.190 nan 0.000 0.501 354 V N 6.727 126.627 119.914 -0.024 0.000 2.384 354 V HA 0.660 4.783 4.120 0.006 0.000 0.287 354 V C -0.001 176.066 176.094 -0.045 0.000 1.020 354 V CA -0.529 61.754 62.300 -0.028 0.000 0.850 354 V CB 1.917 33.741 31.823 0.000 0.000 0.987 354 V HN 0.691 nan 8.190 nan 0.000 0.436 355 V N 5.546 125.427 119.914 -0.055 0.000 2.555 355 V HA 0.659 4.782 4.120 0.006 0.000 0.302 355 V C -0.311 175.767 176.094 -0.026 0.000 1.038 355 V CA -0.868 61.399 62.300 -0.055 0.000 0.887 355 V CB 2.064 33.836 31.823 -0.086 0.000 0.991 355 V HN 0.720 nan 8.190 nan 0.000 0.434 356 K N 3.049 123.448 120.400 -0.003 0.000 2.378 356 K HA 0.906 5.229 4.320 0.006 0.000 0.252 356 K C -0.558 176.075 176.600 0.055 0.000 0.931 356 K CA -0.360 55.935 56.287 0.014 0.000 0.794 356 K CB 2.441 34.947 32.500 0.009 0.000 1.181 356 K HN 0.837 nan 8.250 nan 0.000 0.425 357 A N 1.147 124.004 122.820 0.062 0.000 2.479 357 A HA 0.469 4.792 4.320 0.006 0.000 0.296 357 A C 0.265 177.902 177.584 0.089 0.000 1.121 357 A CA -0.543 51.580 52.037 0.144 0.000 0.743 357 A CB 0.920 19.997 19.000 0.129 0.000 1.323 357 A HN 0.728 nan 8.150 nan 0.000 0.415 358 D N -0.308 120.156 120.400 0.107 0.000 2.277 358 D HA 0.042 4.686 4.640 0.006 0.000 0.208 358 D C 0.620 176.936 176.300 0.027 0.000 0.962 358 D CA 1.568 55.581 54.000 0.023 0.000 0.865 358 D CB 0.181 40.954 40.800 -0.045 0.000 0.939 358 D HN 0.427 nan 8.370 nan 0.000 0.510 359 T N -1.181 113.404 114.554 0.052 0.000 2.841 359 T HA 0.317 4.671 4.350 0.006 0.000 0.296 359 T C 0.383 175.087 174.700 0.006 0.000 1.166 359 T CA -0.713 61.399 62.100 0.019 0.000 1.007 359 T CB 1.340 70.215 68.868 0.012 0.000 1.253 359 T HN -0.121 nan 8.240 nan 0.000 0.511 360 L N 2.693 123.911 121.223 -0.008 0.000 2.017 360 L HA 0.215 4.558 4.340 0.006 0.000 0.208 360 L C 2.408 179.260 176.870 -0.031 0.000 1.073 360 L CA 2.886 57.715 54.840 -0.018 0.000 0.745 360 L CB -0.971 41.077 42.059 -0.018 0.000 0.894 360 L HN 0.859 nan 8.230 nan 0.000 0.432 361 G N -1.867 106.910 108.800 -0.037 0.000 2.418 361 G HA2 -0.241 3.723 3.960 0.006 0.000 0.217 361 G HA3 -0.241 3.723 3.960 0.006 0.000 0.217 361 G C 1.602 176.448 174.900 -0.091 0.000 1.158 361 G CA 0.867 45.933 45.100 -0.057 0.000 0.771 361 G HN 0.464 nan 8.290 nan 0.000 0.545 362 S N 0.092 115.737 115.700 -0.092 0.000 2.368 362 S HA 0.006 4.479 4.470 0.006 0.000 0.224 362 S C 2.171 176.672 174.600 -0.166 0.000 1.029 362 S CA 0.698 58.801 58.200 -0.161 0.000 0.988 362 S CB -0.260 62.966 63.200 0.043 0.000 0.838 362 S HN 0.323 nan 8.310 nan 0.000 0.462 363 L N 1.381 122.563 121.223 -0.069 0.000 2.012 363 L HA -0.177 4.167 4.340 0.006 0.000 0.210 363 L C 2.639 179.458 176.870 -0.085 0.000 1.073 363 L CA 1.764 56.566 54.840 -0.065 0.000 0.748 363 L CB -0.369 41.670 42.059 -0.033 0.000 0.891 363 L HN 0.411 nan 8.230 nan 0.000 0.431 364 E N -0.304 119.857 120.200 -0.066 0.000 2.077 364 E HA -0.259 4.094 4.350 0.006 0.000 0.193 364 E C 2.045 178.621 176.600 -0.040 0.000 0.989 364 E CA 1.209 57.585 56.400 -0.040 0.000 0.800 364 E CB -0.046 29.646 29.700 -0.013 0.000 0.746 364 E HN 0.591 nan 8.360 nan 0.000 0.452 365 A N 0.480 123.247 122.820 -0.090 0.000 1.877 365 A HA -0.142 4.181 4.320 0.006 0.000 0.216 365 A C 2.415 179.880 177.584 -0.197 0.000 1.186 365 A CA 1.587 53.530 52.037 -0.156 0.000 0.620 365 A CB -0.729 18.111 19.000 -0.266 0.000 0.822 365 A HN 0.226 nan 8.150 nan 0.000 0.443 366 V N -0.410 119.364 119.914 -0.233 0.000 2.295 366 V HA -0.229 3.895 4.120 0.006 0.000 0.246 366 V C 2.567 178.564 176.094 -0.163 0.000 1.049 366 V CA 1.918 64.087 62.300 -0.219 0.000 1.024 366 V CB -0.920 30.769 31.823 -0.222 0.000 0.648 366 V HN 0.354 nan 8.190 nan 0.000 0.447 367 V N 0.067 119.902 119.914 -0.132 0.000 2.282 367 V HA -0.315 3.808 4.120 0.006 0.000 0.249 367 V C 2.726 178.753 176.094 -0.111 0.000 1.057 367 V CA 2.540 64.772 62.300 -0.114 0.000 1.032 367 V CB -0.834 30.936 31.823 -0.088 0.000 0.645 367 V HN 0.542 nan 8.190 nan 0.000 0.447 368 K N -0.556 119.790 120.400 -0.090 0.000 2.026 368 K HA -0.043 4.280 4.320 0.006 0.000 0.208 368 K C 1.920 178.453 176.600 -0.113 0.000 1.048 368 K CA 1.646 57.885 56.287 -0.080 0.000 0.929 368 K CB -0.674 31.814 32.500 -0.020 0.000 0.713 368 K HN 0.582 nan 8.250 nan 0.000 0.439 369 I N 0.584 121.078 120.570 -0.126 0.000 2.163 369 I HA -0.281 3.893 4.170 0.006 0.000 0.243 369 I C 2.394 178.445 176.117 -0.109 0.000 1.085 369 I CA 1.521 62.751 61.300 -0.117 0.000 1.347 369 I CB -0.406 37.520 38.000 -0.123 0.000 1.044 369 I HN 0.120 nan 8.210 nan 0.000 0.408 370 L N 0.095 121.239 121.223 -0.131 0.000 2.017 370 L HA -0.211 4.133 4.340 0.006 0.000 0.208 370 L C 2.763 179.548 176.870 -0.143 0.000 1.073 370 L CA 1.444 56.204 54.840 -0.134 0.000 0.745 370 L CB -0.502 41.455 42.059 -0.171 0.000 0.894 370 L HN 0.159 nan 8.230 nan 0.000 0.432 371 R N -0.293 120.102 120.500 -0.176 0.000 2.159 371 R HA -0.164 4.180 4.340 0.006 0.000 0.237 371 R C 1.683 177.734 176.300 -0.414 0.000 1.131 371 R CA 1.255 57.197 56.100 -0.263 0.000 0.982 371 R CB -0.288 29.882 30.300 -0.217 0.000 0.868 371 R HN 0.400 nan 8.270 nan 0.000 0.453 372 D N 0.224 120.469 120.400 -0.258 0.000 2.194 372 D HA -0.065 4.579 4.640 0.006 0.000 0.204 372 D C 1.455 177.716 176.300 -0.064 0.000 0.964 372 D CA 1.107 54.981 54.000 -0.210 0.000 0.846 372 D CB 0.103 40.854 40.800 -0.081 0.000 0.962 372 D HN 0.229 nan 8.370 nan 0.000 0.490 373 M N -0.801 118.790 119.600 -0.015 0.000 2.563 373 M HA 0.042 4.525 4.480 0.006 0.000 0.231 373 M C -0.278 176.167 176.300 0.240 0.000 1.136 373 M CA -0.030 55.352 55.300 0.137 0.000 1.026 373 M CB 0.028 32.688 32.600 0.101 0.000 1.597 373 M HN -0.079 nan 8.290 nan 0.000 0.495 374 Y N -1.135 119.178 120.300 0.022 0.000 3.721 374 Y HA -0.192 4.361 4.550 0.005 0.000 0.218 374 Y C -0.276 175.653 175.900 0.047 0.000 1.188 374 Y CA -0.049 58.066 58.100 0.025 0.000 1.607 374 Y CB -2.395 36.081 38.460 0.028 0.000 1.496 374 Y HN 0.050 nan 8.280 nan 0.000 0.626 375 V N 2.924 122.893 119.914 0.092 0.000 2.406 375 V HA 0.257 4.380 4.120 0.006 0.000 0.272 375 V C -1.273 174.799 176.094 -0.037 0.000 1.043 375 V CA -1.722 60.638 62.300 0.101 0.000 0.915 375 V CB 1.142 33.015 31.823 0.083 0.000 0.988 375 V HN 0.021 nan 8.190 nan 0.000 0.466 376 P HA 0.270 nan 4.420 nan 0.000 0.269 376 P C -0.786 176.365 177.300 -0.249 0.000 1.215 376 P CA 0.015 62.989 63.100 -0.211 0.000 0.780 376 P CB 1.144 32.642 31.700 -0.338 0.000 0.898 377 I N 2.212 122.668 120.570 -0.191 0.000 2.436 377 I HA 0.257 4.431 4.170 0.006 0.000 0.289 377 I C 1.499 177.534 176.117 -0.136 0.000 1.010 377 I CA -0.578 60.626 61.300 -0.161 0.000 1.098 377 I CB 2.413 40.336 38.000 -0.128 0.000 1.266 377 I HN 0.401 nan 8.210 nan 0.000 0.434 378 K N 4.816 125.143 120.400 -0.121 0.000 2.141 378 K HA 0.253 4.576 4.320 0.006 0.000 0.202 378 K C -0.123 176.442 176.600 -0.058 0.000 1.045 378 K CA 0.883 57.120 56.287 -0.083 0.000 0.971 378 K CB 0.720 33.182 32.500 -0.063 0.000 0.795 378 K HN 0.434 nan 8.250 nan 0.000 0.459 379 V N 0.929 120.811 119.914 -0.054 0.000 2.760 379 V HA 0.639 4.762 4.120 0.006 0.000 0.309 379 V C -1.448 174.617 176.094 -0.048 0.000 1.077 379 V CA -0.898 61.377 62.300 -0.042 0.000 0.910 379 V CB 1.619 33.426 31.823 -0.026 0.000 1.008 379 V HN 0.283 nan 8.190 nan 0.000 0.424 380 A N 3.156 125.949 122.820 -0.044 0.000 2.414 380 A HA 0.843 5.167 4.320 0.006 0.000 0.286 380 A C -1.169 176.395 177.584 -0.033 0.000 1.073 380 A CA -0.326 51.683 52.037 -0.045 0.000 0.727 380 A CB 1.495 20.460 19.000 -0.058 0.000 1.215 380 A HN 0.757 nan 8.150 nan 0.000 0.430 381 D N 1.086 121.471 120.400 -0.025 0.000 2.692 381 D HA 0.471 5.115 4.640 0.006 0.000 0.303 381 D C -1.111 175.183 176.300 -0.009 0.000 1.278 381 D CA -0.266 53.723 54.000 -0.018 0.000 0.852 381 D CB 1.597 42.387 40.800 -0.016 0.000 1.375 381 D HN 0.446 nan 8.370 nan 0.000 0.453 382 I N 0.715 121.281 120.570 -0.008 0.000 2.428 382 I HA 0.621 4.794 4.170 0.006 0.000 0.296 382 I C 0.862 176.976 176.117 -0.005 0.000 0.985 382 I CA 0.000 61.299 61.300 -0.002 0.000 1.260 382 I CB 1.457 39.455 38.000 -0.004 0.000 1.389 382 I HN 0.600 nan 8.210 nan 0.000 0.484 383 G N 4.175 112.973 108.800 -0.004 0.000 2.459 383 G HA2 -0.098 3.865 3.960 0.006 0.000 0.685 383 G HA3 -0.098 3.865 3.960 0.006 0.000 0.685 383 G C -1.224 173.669 174.900 -0.012 0.000 1.303 383 G CA -1.047 44.047 45.100 -0.010 0.000 0.907 383 G HN 0.534 nan 8.290 nan 0.000 0.632 384 D N -0.631 119.759 120.400 -0.017 0.000 2.419 384 D HA 0.280 4.924 4.640 0.006 0.000 0.236 384 D C 1.226 177.517 176.300 -0.014 0.000 1.165 384 D CA 0.136 54.124 54.000 -0.020 0.000 0.882 384 D CB 1.127 41.914 40.800 -0.022 0.000 1.201 384 D HN 0.445 nan 8.370 nan 0.000 0.443 385 V N 1.727 121.633 119.914 -0.015 0.000 2.540 385 V HA 0.101 4.225 4.120 0.006 0.000 0.297 385 V C 0.895 176.983 176.094 -0.010 0.000 1.024 385 V CA 0.198 62.492 62.300 -0.011 0.000 1.105 385 V CB 0.537 32.353 31.823 -0.011 0.000 0.938 385 V HN 0.636 nan 8.190 nan 0.000 0.482 386 S N 5.103 120.799 115.700 -0.007 0.000 2.689 386 S HA 0.504 4.977 4.470 0.006 0.000 0.306 386 S C 0.917 175.515 174.600 -0.004 0.000 1.104 386 S CA -0.701 57.495 58.200 -0.007 0.000 0.973 386 S CB 1.796 64.993 63.200 -0.006 0.000 1.121 386 S HN 0.689 nan 8.310 nan 0.000 0.523 387 R N 0.354 120.852 120.500 -0.003 0.000 2.103 387 R HA -0.158 4.186 4.340 0.006 0.000 0.242 387 R C 2.178 178.479 176.300 0.002 0.000 1.142 387 R CA 1.666 57.766 56.100 -0.000 0.000 0.960 387 R CB -0.385 29.915 30.300 -0.001 0.000 0.858 387 R HN 0.676 nan 8.270 nan 0.000 0.439 388 R N 1.104 121.605 120.500 0.001 0.000 2.120 388 R HA -0.105 4.239 4.340 0.006 0.000 0.234 388 R C 1.427 177.729 176.300 0.004 0.000 1.123 388 R CA 2.066 58.167 56.100 0.002 0.000 0.975 388 R CB -0.468 29.832 30.300 -0.000 0.000 0.866 388 R HN 0.381 nan 8.270 nan 0.000 0.446 389 D N -0.642 119.759 120.400 0.002 0.000 2.117 389 D HA -0.109 4.534 4.640 0.006 0.000 0.198 389 D C 1.860 178.166 176.300 0.011 0.000 0.982 389 D CA 1.517 55.519 54.000 0.004 0.000 0.828 389 D CB -0.082 40.718 40.800 0.000 0.000 0.967 389 D HN 0.106 nan 8.370 nan 0.000 0.464 390 V N 1.070 120.990 119.914 0.010 0.000 2.295 390 V HA -0.208 3.915 4.120 0.006 0.000 0.246 390 V C 2.743 178.850 176.094 0.022 0.000 1.049 390 V CA 1.049 63.358 62.300 0.015 0.000 1.024 390 V CB -0.560 31.268 31.823 0.009 0.000 0.648 390 V HN 0.036 nan 8.190 nan 0.000 0.447 391 V N 0.662 120.586 119.914 0.018 0.000 2.287 391 V HA -0.266 3.858 4.120 0.006 0.000 0.248 391 V C 2.335 178.445 176.094 0.027 0.000 1.053 391 V CA 2.211 64.524 62.300 0.021 0.000 1.027 391 V CB -0.896 30.936 31.823 0.015 0.000 0.646 391 V HN 0.580 nan 8.190 nan 0.000 0.447 392 N N 0.337 119.051 118.700 0.023 0.000 2.223 392 N HA -0.137 4.607 4.740 0.006 0.000 0.185 392 N C 1.892 177.427 175.510 0.041 0.000 1.016 392 N CA 1.626 54.691 53.050 0.025 0.000 0.863 392 N CB -0.282 38.213 38.487 0.014 0.000 0.983 392 N HN 0.526 nan 8.380 nan 0.000 0.429 393 A N 0.875 123.723 122.820 0.046 0.000 1.898 393 A HA 0.012 4.336 4.320 0.006 0.000 0.216 393 A C 2.413 180.051 177.584 0.090 0.000 1.181 393 A CA 1.813 53.894 52.037 0.073 0.000 0.620 393 A CB -1.170 17.870 19.000 0.067 0.000 0.819 393 A HN 0.339 nan 8.150 nan 0.000 0.442 394 G N 0.137 108.979 108.800 0.069 0.000 2.440 394 G HA2 -0.231 3.733 3.960 0.006 0.000 0.218 394 G HA3 -0.231 3.733 3.960 0.006 0.000 0.218 394 G C 1.507 176.450 174.900 0.072 0.000 1.154 394 G CA 1.166 46.308 45.100 0.070 0.000 0.767 394 G HN 0.487 nan 8.290 nan 0.000 0.552 395 I N 1.216 121.823 120.570 0.062 0.000 2.286 395 I HA -0.191 3.983 4.170 0.006 0.000 0.248 395 I C 3.196 179.362 176.117 0.082 0.000 1.115 395 I CA 1.030 62.365 61.300 0.060 0.000 1.392 395 I CB -0.157 37.870 38.000 0.044 0.000 1.065 395 I HN 0.268 nan 8.210 nan 0.000 0.418 396 A N 0.393 123.277 122.820 0.106 0.000 2.016 396 A HA -0.091 4.232 4.320 0.006 0.000 0.217 396 A C 2.334 180.042 177.584 0.207 0.000 1.162 396 A CA 0.693 52.827 52.037 0.162 0.000 0.662 396 A CB -0.586 18.517 19.000 0.171 0.000 0.812 396 A HN 0.418 nan 8.150 nan 0.000 0.450 397 L N -0.406 120.917 121.223 0.167 0.000 2.079 397 L HA -0.284 4.060 4.340 0.006 0.000 0.210 397 L C 2.676 179.604 176.870 0.097 0.000 1.081 397 L CA 1.627 56.554 54.840 0.146 0.000 0.752 397 L CB -0.359 41.778 42.059 0.130 0.000 0.896 397 L HN 0.509 nan 8.230 nan 0.000 0.433 398 Q N -0.451 119.402 119.800 0.087 0.000 2.173 398 Q HA -0.273 4.070 4.340 0.006 0.000 0.208 398 Q C 0.922 176.955 176.000 0.056 0.000 0.989 398 Q CA 1.656 57.497 55.803 0.062 0.000 0.872 398 Q CB -0.052 28.721 28.738 0.057 0.000 0.909 398 Q HN 0.478 nan 8.270 nan 0.000 0.420 399 E N 0.956 121.207 120.200 0.085 0.000 2.989 399 E HA 0.047 4.400 4.350 0.006 0.000 0.224 399 E C -1.373 175.247 176.600 0.034 0.000 1.175 399 E CA -0.182 56.262 56.400 0.073 0.000 1.300 399 E CB 0.137 29.903 29.700 0.110 0.000 1.422 399 E HN 0.054 nan 8.360 nan 0.000 0.439 400 D N 1.030 121.402 120.400 -0.047 0.000 6.886 400 D HA -0.107 4.536 4.640 0.006 0.000 0.236 400 D C 0.463 176.661 176.300 -0.169 0.000 1.961 400 D CA 0.144 54.029 54.000 -0.191 0.000 1.809 400 D CB 0.124 40.667 40.800 -0.428 0.000 0.666 400 D HN 0.631 nan 8.370 nan 0.000 0.371 401 R N 1.657 122.086 120.500 -0.119 0.000 2.357 401 R HA 0.070 4.413 4.340 0.006 0.000 0.202 401 R C 1.544 177.843 176.300 -0.001 0.000 1.047 401 R CA 0.576 56.665 56.100 -0.018 0.000 1.034 401 R CB -0.080 30.195 30.300 -0.041 0.000 0.875 401 R HN 0.178 nan 8.270 nan 0.000 0.473 402 V N 0.639 120.432 119.914 -0.203 0.000 2.970 402 V HA -0.151 3.972 4.120 0.006 0.000 0.260 402 V C 0.910 177.186 176.094 0.304 0.000 1.100 402 V CA 1.235 63.456 62.300 -0.132 0.000 1.122 402 V CB -0.543 31.061 31.823 -0.366 0.000 0.721 402 V HN 0.349 nan 8.190 nan 0.000 0.483 403 Y N -0.130 120.355 120.300 0.308 0.000 2.458 403 Y HA 0.406 4.960 4.550 0.006 0.000 0.254 403 Y C 2.081 178.143 175.900 0.269 0.000 1.120 403 Y CA -0.532 57.734 58.100 0.277 0.000 1.282 403 Y CB -0.708 37.847 38.460 0.158 0.000 1.109 403 Y HN 0.191 nan 8.280 nan 0.000 0.526 404 G N 0.982 110.042 108.800 0.433 0.000 3.180 404 G HA2 0.411 4.375 3.960 0.006 0.000 0.252 404 G HA3 0.411 4.375 3.960 0.006 0.000 0.252 404 G C -0.087 174.995 174.900 0.304 0.000 0.871 404 G CA 0.609 45.906 45.100 0.328 0.000 1.979 404 G HN 0.307 nan 8.290 nan 0.000 0.624 405 A N 0.508 123.477 122.820 0.248 0.000 2.572 405 A HA 0.795 5.118 4.320 0.006 0.000 0.295 405 A C -0.996 176.650 177.584 0.105 0.000 1.072 405 A CA -0.678 51.436 52.037 0.130 0.000 0.691 405 A CB 1.438 20.513 19.000 0.125 0.000 1.291 405 A HN 0.297 nan 8.150 nan 0.000 0.404 406 I N 1.737 122.366 120.570 0.099 0.000 2.418 406 I HA 0.353 4.527 4.170 0.006 0.000 0.287 406 I C -0.930 175.256 176.117 0.114 0.000 1.008 406 I CA -0.239 61.099 61.300 0.064 0.000 1.104 406 I CB 1.653 39.672 38.000 0.032 0.000 1.264 406 I HN 0.482 nan 8.210 nan 0.000 0.438 407 I N 6.232 126.814 120.570 0.020 0.000 2.306 407 I HA 0.410 4.584 4.170 0.006 0.000 0.288 407 I C 0.333 176.470 176.117 0.034 0.000 1.036 407 I CA -0.238 61.066 61.300 0.006 0.000 1.221 407 I CB 1.160 39.059 38.000 -0.168 0.000 1.385 407 I HN 0.584 nan 8.210 nan 0.000 0.472 408 A N 7.278 130.143 122.820 0.075 0.000 2.256 408 A HA 0.508 4.832 4.320 0.006 0.000 0.317 408 A C -0.914 176.730 177.584 0.099 0.000 1.318 408 A CA -0.345 51.730 52.037 0.063 0.000 0.894 408 A CB 0.279 19.294 19.000 0.025 0.000 1.165 408 A HN 0.575 nan 8.150 nan 0.000 0.525 409 F N 3.788 123.714 119.950 -0.040 0.000 2.405 409 F HA 0.315 4.846 4.527 0.005 0.000 0.355 409 F C 1.022 176.796 175.800 -0.044 0.000 1.121 409 F CA -0.424 57.549 58.000 -0.045 0.000 1.112 409 F CB 0.482 39.446 39.000 -0.060 0.000 1.126 409 F HN 0.820 nan 8.300 nan 0.000 0.481 410 N N 3.681 121.898 118.700 -0.805 0.000 2.708 410 N HA -0.186 4.558 4.740 0.006 0.000 0.251 410 N C -1.507 173.827 175.510 -0.293 0.000 1.017 410 N CA 0.210 52.877 53.050 -0.638 0.000 0.742 410 N CB -0.350 37.601 38.487 -0.893 0.000 0.943 410 N HN 0.339 nan 8.380 nan 0.000 0.539 411 V N 0.494 120.301 119.914 -0.178 0.000 2.962 411 V HA 0.431 4.554 4.120 0.006 0.000 0.313 411 V C -0.031 176.018 176.094 -0.075 0.000 1.099 411 V CA -0.811 61.431 62.300 -0.096 0.000 0.971 411 V CB 2.309 34.102 31.823 -0.049 0.000 1.028 411 V HN 0.097 nan 8.190 nan 0.000 0.430 412 K N 1.242 121.607 120.400 -0.057 0.000 2.240 412 K HA 0.761 5.084 4.320 0.006 0.000 0.237 412 K C -1.343 175.236 176.600 -0.035 0.000 1.027 412 K CA -0.729 55.530 56.287 -0.047 0.000 0.937 412 K CB 1.799 34.273 32.500 -0.043 0.000 1.171 412 K HN 0.354 nan 8.250 nan 0.000 0.479 413 V N 2.210 122.105 119.914 -0.032 0.000 2.417 413 V HA 0.281 4.405 4.120 0.006 0.000 0.291 413 V C 0.061 176.142 176.094 -0.022 0.000 1.024 413 V CA -0.823 61.462 62.300 -0.026 0.000 0.861 413 V CB 1.183 32.990 31.823 -0.027 0.000 0.985 413 V HN 0.556 nan 8.190 nan 0.000 0.436 414 I N 7.130 127.689 120.570 -0.018 0.000 2.533 414 I HA 0.112 4.285 4.170 0.006 0.000 0.284 414 I C -1.133 174.975 176.117 -0.014 0.000 1.109 414 I CA -1.286 60.005 61.300 -0.016 0.000 1.412 414 I CB 1.045 39.037 38.000 -0.013 0.000 1.396 414 I HN 0.469 nan 8.210 nan 0.000 0.543 415 P HA -0.291 nan 4.420 nan 0.000 0.219 415 P C 1.803 179.097 177.300 -0.010 0.000 1.158 415 P CA 1.537 64.630 63.100 -0.012 0.000 0.895 415 P CB 0.159 31.852 31.700 -0.011 0.000 0.792 416 S N -1.258 114.436 115.700 -0.009 0.000 2.374 416 S HA -0.251 4.222 4.470 0.006 0.000 0.227 416 S C 1.919 176.516 174.600 -0.006 0.000 1.037 416 S CA 1.701 59.897 58.200 -0.007 0.000 1.024 416 S CB -0.994 62.203 63.200 -0.006 0.000 0.861 416 S HN 0.128 nan 8.310 nan 0.000 0.456 417 A N 0.802 123.617 122.820 -0.008 0.000 2.016 417 A HA 0.430 4.754 4.320 0.006 0.000 0.217 417 A C 2.421 179.999 177.584 -0.010 0.000 1.162 417 A CA 1.428 53.461 52.037 -0.008 0.000 0.662 417 A CB -1.158 17.837 19.000 -0.009 0.000 0.812 417 A HN 0.743 nan 8.150 nan 0.000 0.450 418 A N -0.713 122.099 122.820 -0.013 0.000 1.883 418 A HA -0.142 4.182 4.320 0.006 0.000 0.217 418 A C 2.243 179.820 177.584 -0.012 0.000 1.186 418 A CA 2.061 54.088 52.037 -0.016 0.000 0.624 418 A CB -0.813 18.177 19.000 -0.017 0.000 0.822 418 A HN 0.471 nan 8.150 nan 0.000 0.444 419 Q N -0.630 119.165 119.800 -0.009 0.000 2.020 419 Q HA -0.161 4.183 4.340 0.006 0.000 0.202 419 Q C 2.148 178.146 176.000 -0.004 0.000 0.982 419 Q CA 1.445 57.244 55.803 -0.006 0.000 0.838 419 Q CB -0.662 28.073 28.738 -0.005 0.000 0.899 419 Q HN 0.801 nan 8.270 nan 0.000 0.423 420 E N 0.307 120.505 120.200 -0.003 0.000 2.171 420 E HA -0.130 4.224 4.350 0.006 0.000 0.197 420 E C 1.865 178.465 176.600 0.001 0.000 0.997 420 E CA 0.811 57.211 56.400 0.001 0.000 0.810 420 E CB -0.317 29.384 29.700 0.002 0.000 0.738 420 E HN 0.252 nan 8.360 nan 0.000 0.467 421 L N 1.049 122.269 121.223 -0.004 0.000 2.478 421 L HA -0.049 4.295 4.340 0.006 0.000 0.223 421 L C 1.792 178.657 176.870 -0.008 0.000 1.140 421 L CA 0.941 55.776 54.840 -0.008 0.000 0.842 421 L CB -0.100 41.948 42.059 -0.018 0.000 0.953 421 L HN -0.155 nan 8.230 nan 0.000 0.452 422 K N 0.859 121.255 120.400 -0.006 0.000 2.034 422 K HA -0.164 4.159 4.320 0.006 0.000 0.214 422 K C 0.673 177.273 176.600 0.000 0.000 1.051 422 K CA 1.140 57.424 56.287 -0.005 0.000 0.931 422 K CB -1.183 31.315 32.500 -0.003 0.000 0.715 422 K HN 0.654 nan 8.250 nan 0.000 0.446 423 N N 1.712 120.415 118.700 0.006 0.000 2.468 423 N HA -0.024 4.719 4.740 0.006 0.000 0.265 423 N C -0.187 175.333 175.510 0.016 0.000 1.199 423 N CA 0.111 53.168 53.050 0.012 0.000 0.928 423 N CB 0.820 39.316 38.487 0.016 0.000 1.059 423 N HN -0.136 nan 8.380 nan 0.000 0.467 424 S N 1.858 117.570 115.700 0.020 0.000 2.592 424 S HA -0.025 4.448 4.470 0.006 0.000 0.247 424 S C 0.405 175.034 174.600 0.049 0.000 1.322 424 S CA 0.300 58.518 58.200 0.029 0.000 0.973 424 S CB -0.027 63.193 63.200 0.034 0.000 0.971 424 S HN 0.860 nan 8.310 nan 0.000 0.545 425 D N -0.991 119.455 120.400 0.076 0.000 2.265 425 D HA -0.160 4.484 4.640 0.006 0.000 0.165 425 D C -0.083 176.300 176.300 0.139 0.000 1.190 425 D CA 1.645 55.710 54.000 0.109 0.000 1.121 425 D CB -1.326 39.523 40.800 0.081 0.000 1.158 425 D HN 0.571 nan 8.370 nan 0.000 0.481 426 I N -0.883 119.739 120.570 0.087 0.000 2.330 426 I HA 0.470 4.644 4.170 0.006 0.000 0.286 426 I C 0.155 176.265 176.117 -0.010 0.000 1.025 426 I CA -1.025 60.314 61.300 0.066 0.000 1.197 426 I CB 1.388 39.412 38.000 0.041 0.000 1.358 426 I HN -0.266 nan 8.210 nan 0.000 0.467 427 K N 5.764 126.120 120.400 -0.073 0.000 2.234 427 K HA 0.468 4.792 4.320 0.006 0.000 0.282 427 K C -1.121 175.256 176.600 -0.372 0.000 1.039 427 K CA -0.420 55.653 56.287 -0.357 0.000 0.928 427 K CB 1.210 33.204 32.500 -0.842 0.000 1.039 427 K HN 0.691 nan 8.250 nan 0.000 0.470 428 L N 6.133 127.103 121.223 -0.421 0.000 2.298 428 L HA 0.514 4.858 4.340 0.006 0.000 0.284 428 L C -1.684 174.954 176.870 -0.388 0.000 1.013 428 L CA -0.165 54.516 54.840 -0.265 0.000 0.824 428 L CB 0.289 42.258 42.059 -0.150 0.000 1.221 428 L HN 0.498 nan 8.230 nan 0.000 0.418 429 F N 3.939 123.806 119.950 -0.139 0.000 2.361 429 F HA 0.556 5.086 4.527 0.005 0.000 0.364 429 F C 0.403 176.167 175.800 -0.060 0.000 1.120 429 F CA -0.302 57.639 58.000 -0.098 0.000 1.102 429 F CB 1.039 39.989 39.000 -0.084 0.000 1.183 429 F HN 0.455 nan 8.300 nan 0.000 0.476 430 Q N 1.847 121.691 119.800 0.074 0.000 2.342 430 Q HA 0.842 5.185 4.340 0.006 0.000 0.267 430 Q C -0.151 175.863 176.000 0.023 0.000 1.038 430 Q CA -1.114 54.708 55.803 0.032 0.000 0.832 430 Q CB 2.953 31.679 28.738 -0.020 0.000 1.323 430 Q HN 0.916 nan 8.270 nan 0.000 0.448 431 G N 1.035 109.832 108.800 -0.005 0.000 2.325 431 G HA2 0.118 4.081 3.960 0.006 0.000 0.297 431 G HA3 0.118 4.081 3.960 0.006 0.000 0.297 431 G C -1.103 173.729 174.900 -0.112 0.000 1.448 431 G CA -0.786 44.296 45.100 -0.030 0.000 0.838 431 G HN 0.683 nan 8.290 nan 0.000 0.579 432 N N -1.399 117.220 118.700 -0.135 0.000 2.275 432 N HA 0.324 5.067 4.740 0.006 0.000 0.236 432 N C -0.421 175.136 175.510 0.080 0.000 1.154 432 N CA -0.292 52.595 53.050 -0.272 0.000 0.866 432 N CB 1.470 39.813 38.487 -0.239 0.000 1.093 432 N HN 0.414 nan 8.380 nan 0.000 0.515 433 V N 1.500 121.520 119.914 0.176 0.000 2.398 433 V HA 0.280 4.404 4.120 0.006 0.000 0.282 433 V C 1.299 177.451 176.094 0.095 0.000 1.014 433 V CA -0.783 61.596 62.300 0.133 0.000 0.838 433 V CB 0.966 32.710 31.823 -0.131 0.000 1.018 433 V HN 0.125 nan 8.190 nan 0.000 0.432 434 I N 3.248 123.910 120.570 0.153 0.000 2.113 434 I HA -0.319 3.854 4.170 0.006 0.000 0.242 434 I C 2.470 178.588 176.117 0.003 0.000 1.064 434 I CA 2.536 63.812 61.300 -0.039 0.000 1.320 434 I CB -0.322 37.526 38.000 -0.254 0.000 1.028 434 I HN 0.911 nan 8.210 nan 0.000 0.406 435 Y N 1.255 121.569 120.300 0.024 0.000 2.256 435 Y HA -0.176 4.377 4.550 0.005 0.000 0.288 435 Y C 2.509 178.444 175.900 0.059 0.000 1.155 435 Y CA 0.935 59.055 58.100 0.032 0.000 1.203 435 Y CB -0.918 37.570 38.460 0.046 0.000 0.980 435 Y HN -0.043 nan 8.280 nan 0.000 0.530 436 R N 0.750 120.969 120.500 -0.468 0.000 2.075 436 R HA -0.052 4.292 4.340 0.006 0.000 0.232 436 R C 2.327 178.610 176.300 -0.029 0.000 1.126 436 R CA 1.684 57.631 56.100 -0.255 0.000 0.963 436 R CB -0.525 29.583 30.300 -0.321 0.000 0.858 436 R HN 0.415 nan 8.270 nan 0.000 0.435 437 L N 0.254 121.469 121.223 -0.014 0.000 2.042 437 L HA -0.218 4.125 4.340 0.006 0.000 0.210 437 L C 2.448 179.319 176.870 0.001 0.000 1.076 437 L CA 1.107 55.971 54.840 0.041 0.000 0.749 437 L CB -0.371 41.712 42.059 0.040 0.000 0.893 437 L HN 0.218 nan 8.230 nan 0.000 0.432 438 M N -0.919 118.685 119.600 0.007 0.000 2.319 438 M HA -0.151 4.333 4.480 0.006 0.000 0.265 438 M C 2.008 178.374 176.300 0.110 0.000 1.068 438 M CA 1.340 56.662 55.300 0.037 0.000 1.118 438 M CB -1.003 31.620 32.600 0.037 0.000 1.395 438 M HN 0.234 nan 8.290 nan 0.000 0.435 439 E N 0.773 121.043 120.200 0.116 0.000 2.028 439 E HA -0.168 4.186 4.350 0.006 0.000 0.191 439 E C 1.900 178.593 176.600 0.154 0.000 0.988 439 E CA 1.314 57.795 56.400 0.137 0.000 0.799 439 E CB 0.129 29.915 29.700 0.143 0.000 0.755 439 E HN 0.520 nan 8.360 nan 0.000 0.447 440 E N -0.503 119.804 120.200 0.178 0.000 2.118 440 E HA -0.245 4.109 4.350 0.006 0.000 0.195 440 E C 1.902 178.728 176.600 0.377 0.000 0.992 440 E CA 1.168 57.745 56.400 0.295 0.000 0.804 440 E CB -0.231 29.707 29.700 0.396 0.000 0.741 440 E HN 0.353 nan 8.360 nan 0.000 0.458 441 Y N 1.905 122.175 120.300 -0.049 0.000 2.224 441 Y HA -0.177 4.377 4.550 0.006 0.000 0.289 441 Y C 1.847 177.836 175.900 0.149 0.000 1.146 441 Y CA 1.552 59.514 58.100 -0.230 0.000 1.182 441 Y CB 0.081 38.232 38.460 -0.515 0.000 0.983 441 Y HN -0.013 nan 8.280 nan 0.000 0.524 442 E N 0.009 120.247 120.200 0.063 0.000 2.072 442 E HA -0.214 4.139 4.350 0.006 0.000 0.191 442 E C 1.970 178.578 176.600 0.013 0.000 0.985 442 E CA 1.347 57.744 56.400 -0.005 0.000 0.801 442 E CB -0.199 29.543 29.700 0.070 0.000 0.750 442 E HN 0.765 nan 8.360 nan 0.000 0.452 443 E N 0.024 120.285 120.200 0.101 0.000 2.418 443 E HA -0.186 4.167 4.350 0.006 0.000 0.197 443 E C 1.706 178.392 176.600 0.142 0.000 1.026 443 E CA 0.472 56.934 56.400 0.104 0.000 0.862 443 E CB -0.229 29.548 29.700 0.128 0.000 0.799 443 E HN 0.333 nan 8.360 nan 0.000 0.518 444 W N 1.601 122.903 121.300 0.002 0.000 2.480 444 W HA 0.007 4.670 4.660 0.005 0.000 0.299 444 W C 1.950 178.418 176.519 -0.085 0.000 1.187 444 W CA 0.770 58.134 57.345 0.032 0.000 1.347 444 W CB -0.245 29.362 29.460 0.245 0.000 1.121 444 W HN -0.146 nan 8.180 nan 0.000 0.533 445 V N 2.019 121.790 119.914 -0.238 0.000 2.594 445 V HA -0.273 3.850 4.120 0.006 0.000 0.253 445 V C 2.557 178.473 176.094 -0.297 0.000 1.069 445 V CA 2.151 64.196 62.300 -0.425 0.000 1.082 445 V CB -1.037 30.561 31.823 -0.376 0.000 0.680 445 V HN 0.231 nan 8.190 nan 0.000 0.469 446 R N 0.604 120.999 120.500 -0.175 0.000 2.097 446 R HA -0.181 4.162 4.340 0.006 0.000 0.236 446 R C 2.375 178.592 176.300 -0.138 0.000 1.135 446 R CA 2.244 58.276 56.100 -0.113 0.000 0.934 446 R CB -0.939 29.335 30.300 -0.045 0.000 0.846 446 R HN 0.488 nan 8.270 nan 0.000 0.431 447 G N 1.671 110.381 108.800 -0.150 0.000 2.459 447 G HA2 -0.217 3.747 3.960 0.006 0.000 0.217 447 G HA3 -0.217 3.747 3.960 0.006 0.000 0.217 447 G C 1.489 176.260 174.900 -0.216 0.000 1.183 447 G CA 0.794 45.804 45.100 -0.149 0.000 0.776 447 G HN 0.262 nan 8.290 nan 0.000 0.552 448 I N 1.370 121.716 120.570 -0.374 0.000 2.315 448 I HA -0.168 4.006 4.170 0.006 0.000 0.251 448 I C 2.527 178.487 176.117 -0.262 0.000 1.125 448 I CA 1.216 62.278 61.300 -0.397 0.000 1.392 448 I CB -1.025 36.584 38.000 -0.651 0.000 1.065 448 I HN 0.393 nan 8.210 nan 0.000 0.424 449 E N 0.352 120.417 120.200 -0.226 0.000 2.072 449 E HA -0.174 4.179 4.350 0.006 0.000 0.190 449 E C 2.056 178.592 176.600 -0.106 0.000 0.982 449 E CA 0.843 57.146 56.400 -0.160 0.000 0.803 449 E CB 0.019 29.636 29.700 -0.137 0.000 0.755 449 E HN 0.565 nan 8.360 nan 0.000 0.453 450 E N 1.069 121.216 120.200 -0.088 0.000 2.028 450 E HA -0.178 4.176 4.350 0.006 0.000 0.191 450 E C 1.908 178.489 176.600 -0.032 0.000 0.988 450 E CA 0.805 57.179 56.400 -0.044 0.000 0.799 450 E CB -0.062 29.616 29.700 -0.037 0.000 0.755 450 E HN 0.244 nan 8.360 nan 0.000 0.447 451 E N 0.517 120.681 120.200 -0.059 0.000 2.333 451 E HA -0.177 4.176 4.350 0.006 0.000 0.200 451 E C 1.982 178.564 176.600 -0.031 0.000 1.010 451 E CA 0.876 57.249 56.400 -0.046 0.000 0.841 451 E CB 0.123 29.778 29.700 -0.075 0.000 0.757 451 E HN -0.044 nan 8.360 nan 0.000 0.508 452 K N 0.039 120.410 120.400 -0.049 0.000 2.029 452 K HA -0.104 4.220 4.320 0.006 0.000 0.205 452 K C 2.325 178.951 176.600 0.043 0.000 1.042 452 K CA 1.280 57.543 56.287 -0.042 0.000 0.949 452 K CB -0.424 32.009 32.500 -0.112 0.000 0.740 452 K HN 0.279 nan 8.250 nan 0.000 0.442 453 K N 1.735 122.173 120.400 0.063 0.000 2.009 453 K HA -0.202 4.121 4.320 0.006 0.000 0.210 453 K C 2.350 179.161 176.600 0.351 0.000 1.049 453 K CA 1.927 58.381 56.287 0.277 0.000 0.929 453 K CB -1.519 31.099 32.500 0.196 0.000 0.714 453 K HN 0.493 nan 8.250 nan 0.000 0.440 454 K N 0.765 121.257 120.400 0.154 0.000 2.160 454 K HA -0.172 4.152 4.320 0.006 0.000 0.206 454 K C 2.400 179.060 176.600 0.100 0.000 1.047 454 K CA 1.911 58.254 56.287 0.095 0.000 0.930 454 K CB -1.384 31.144 32.500 0.047 0.000 0.720 454 K HN 0.558 nan 8.250 nan 0.000 0.450 455 K N 0.444 120.921 120.400 0.127 0.000 2.057 455 K HA -0.046 4.278 4.320 0.006 0.000 0.206 455 K C 2.059 178.768 176.600 0.183 0.000 1.050 455 K CA 1.413 57.771 56.287 0.117 0.000 0.935 455 K CB -0.788 31.764 32.500 0.087 0.000 0.715 455 K HN 0.915 nan 8.250 nan 0.000 0.439 456 W N -0.652 120.639 121.300 -0.015 0.000 3.003 456 W HA 0.141 4.805 4.660 0.005 0.000 0.257 456 W C 1.096 177.614 176.519 -0.001 0.000 1.308 456 W CA 0.067 57.405 57.345 -0.012 0.000 1.529 456 W CB -0.435 29.009 29.460 -0.027 0.000 1.115 456 W HN 0.125 nan 8.180 nan 0.000 0.659 457 M N 1.588 121.039 119.600 -0.247 0.000 2.288 457 M HA -0.051 4.433 4.480 0.006 0.000 0.266 457 M C 1.688 177.886 176.300 -0.171 0.000 1.072 457 M CA 1.234 56.305 55.300 -0.381 0.000 1.132 457 M CB -1.186 31.310 32.600 -0.173 0.000 1.386 457 M HN 0.105 nan 8.290 nan 0.000 0.432 458 E N 0.446 120.612 120.200 -0.056 0.000 2.333 458 E HA -0.076 4.277 4.350 0.006 0.000 0.198 458 E C 1.530 178.138 176.600 0.013 0.000 1.007 458 E CA 1.009 57.406 56.400 -0.005 0.000 0.845 458 E CB -0.080 29.629 29.700 0.016 0.000 0.766 458 E HN 0.457 nan 8.360 nan 0.000 0.507 459 A N 0.672 123.486 122.820 -0.011 0.000 2.308 459 A HA 0.180 4.503 4.320 0.006 0.000 0.217 459 A C 0.771 178.385 177.584 0.051 0.000 1.216 459 A CA -0.145 51.913 52.037 0.035 0.000 0.864 459 A CB 0.123 19.157 19.000 0.057 0.000 0.902 459 A HN 0.027 nan 8.150 nan 0.000 0.499 460 I N 0.485 121.036 120.570 -0.032 0.000 2.437 460 I HA 0.302 4.475 4.170 0.006 0.000 0.298 460 I C -0.502 175.680 176.117 0.108 0.000 0.984 460 I CA -0.724 60.604 61.300 0.047 0.000 1.214 460 I CB 1.879 39.728 38.000 -0.252 0.000 1.365 460 I HN 0.042 nan 8.210 nan 0.000 0.469 461 I N 6.536 127.162 120.570 0.094 0.000 2.363 461 I HA 0.110 4.284 4.170 0.006 0.000 0.292 461 I C 0.221 176.210 176.117 -0.213 0.000 1.075 461 I CA -0.191 60.953 61.300 -0.261 0.000 1.333 461 I CB -0.029 37.634 38.000 -0.561 0.000 1.415 461 I HN 0.511 nan 8.210 nan 0.000 0.502 462 K N 7.290 127.615 120.400 -0.125 0.000 2.098 462 K HA 0.471 4.794 4.320 0.006 0.000 0.244 462 K C -2.480 174.085 176.600 -0.058 0.000 1.014 462 K CA -1.672 54.595 56.287 -0.033 0.000 0.917 462 K CB 0.121 32.663 32.500 0.070 0.000 1.072 462 K HN 0.207 nan 8.250 nan 0.000 0.477 463 P HA 0.174 nan 4.420 nan 0.000 0.275 463 P C -1.491 175.849 177.300 0.066 0.000 1.227 463 P CA -0.184 62.933 63.100 0.028 0.000 0.781 463 P CB 1.159 32.890 31.700 0.052 0.000 0.906 464 A N 1.533 124.399 122.820 0.076 0.000 2.605 464 A HA 0.665 4.988 4.320 0.006 0.000 0.294 464 A C -1.104 176.509 177.584 0.049 0.000 1.062 464 A CA -0.426 51.660 52.037 0.083 0.000 0.682 464 A CB 1.316 20.402 19.000 0.143 0.000 1.278 464 A HN 0.347 nan 8.150 nan 0.000 0.410 465 S N 0.085 115.782 115.700 -0.005 0.000 2.542 465 S HA 0.845 5.318 4.470 0.006 0.000 0.293 465 S C -1.286 173.239 174.600 -0.124 0.000 1.089 465 S CA -0.322 57.804 58.200 -0.124 0.000 0.961 465 S CB 0.779 63.891 63.200 -0.146 0.000 1.062 465 S HN 0.685 nan 8.310 nan 0.000 0.483 466 I N 2.650 123.106 120.570 -0.190 0.000 2.730 466 I HA 0.592 4.765 4.170 0.006 0.000 0.298 466 I C -0.335 175.702 176.117 -0.134 0.000 1.089 466 I CA -0.479 60.750 61.300 -0.118 0.000 1.041 466 I CB 2.245 40.201 38.000 -0.072 0.000 1.235 466 I HN 0.649 nan 8.210 nan 0.000 0.423 467 R N 5.808 126.267 120.500 -0.070 0.000 2.480 467 R HA 0.628 4.971 4.340 0.006 0.000 0.306 467 R C -1.746 174.554 176.300 0.001 0.000 0.958 467 R CA -0.599 55.474 56.100 -0.045 0.000 0.861 467 R CB 1.040 31.321 30.300 -0.032 0.000 1.171 467 R HN 0.607 nan 8.270 nan 0.000 0.445 468 L N 6.709 127.946 121.223 0.024 0.000 2.342 468 L HA 0.281 4.624 4.340 0.006 0.000 0.285 468 L C 0.272 177.193 176.870 0.085 0.000 1.095 468 L CA -0.370 54.521 54.840 0.085 0.000 0.843 468 L CB 0.497 42.633 42.059 0.129 0.000 1.201 468 L HN 0.563 nan 8.230 nan 0.000 0.445 469 I N 5.458 126.072 120.570 0.073 0.000 2.668 469 I HA 0.034 4.207 4.170 0.006 0.000 0.285 469 I C -1.844 174.292 176.117 0.032 0.000 1.168 469 I CA -1.476 59.851 61.300 0.046 0.000 1.424 469 I CB 0.166 38.191 38.000 0.041 0.000 1.377 469 I HN 0.299 nan 8.210 nan 0.000 0.560 470 P HA 0.061 nan 4.420 nan 0.000 0.269 470 P C -0.194 177.077 177.300 -0.048 0.000 1.209 470 P CA -0.130 62.967 63.100 -0.005 0.000 0.776 470 P CB 0.397 32.098 31.700 0.002 0.000 0.876 471 K N -0.026 120.320 120.400 -0.089 0.000 3.472 471 K HA -0.175 4.148 4.320 0.006 0.000 0.315 471 K C -0.285 176.192 176.600 -0.205 0.000 1.320 471 K CA 0.632 56.839 56.287 -0.133 0.000 0.962 471 K CB -1.928 30.518 32.500 -0.090 0.000 1.251 471 K HN 0.398 nan 8.250 nan 0.000 0.443 472 L N 1.788 122.881 121.223 -0.218 0.000 2.935 472 L HA 0.248 4.592 4.340 0.006 0.000 0.243 472 L C -0.373 176.228 176.870 -0.449 0.000 1.313 472 L CA -0.642 54.010 54.840 -0.313 0.000 0.969 472 L CB 1.124 43.144 42.059 -0.064 0.000 1.320 472 L HN -0.136 nan 8.230 nan 0.000 0.511 473 V N 0.432 119.990 119.914 -0.594 0.000 2.333 473 V HA 0.210 4.333 4.120 0.006 0.000 0.274 473 V C 0.519 176.261 176.094 -0.586 0.000 1.028 473 V CA -0.088 61.840 62.300 -0.620 0.000 0.851 473 V CB 1.150 32.549 31.823 -0.707 0.000 1.000 473 V HN 0.376 nan 8.190 nan 0.000 0.456 474 F N 2.790 122.662 119.950 -0.131 0.000 2.619 474 F HA 0.355 4.886 4.527 0.006 0.000 0.293 474 F C 1.247 177.022 175.800 -0.042 0.000 1.119 474 F CA 0.150 58.111 58.000 -0.065 0.000 1.445 474 F CB 0.411 39.393 39.000 -0.031 0.000 1.119 474 F HN 0.330 nan 8.300 nan 0.000 0.573 475 R N 0.215 120.785 120.500 0.116 0.000 2.535 475 R HA 0.132 4.476 4.340 0.006 0.000 0.274 475 R C 0.481 176.851 176.300 0.116 0.000 1.090 475 R CA -0.305 55.854 56.100 0.099 0.000 0.930 475 R CB 1.419 31.793 30.300 0.122 0.000 1.223 475 R HN 0.066 nan 8.270 nan 0.000 0.441 476 Q N 1.409 121.262 119.800 0.088 0.000 2.083 476 Q HA -0.024 4.319 4.340 0.006 0.000 0.198 476 Q C 0.031 176.142 176.000 0.185 0.000 0.969 476 Q CA 1.853 57.746 55.803 0.149 0.000 0.838 476 Q CB 0.227 29.013 28.738 0.080 0.000 0.900 476 Q HN 0.681 nan 8.270 nan 0.000 0.436 477 S N -2.962 112.803 115.700 0.107 0.000 2.873 477 S HA 0.513 4.986 4.470 0.006 0.000 0.303 477 S C -0.131 174.498 174.600 0.048 0.000 1.222 477 S CA -0.002 58.240 58.200 0.069 0.000 0.923 477 S CB 1.574 64.799 63.200 0.042 0.000 1.286 477 S HN 0.191 nan 8.310 nan 0.000 0.571 478 K N -0.030 120.386 120.400 0.027 0.000 2.075 478 K HA -0.145 4.179 4.320 0.006 0.000 0.144 478 K C -3.030 173.584 176.600 0.024 0.000 1.038 478 K CA 1.509 57.808 56.287 0.020 0.000 0.321 478 K CB -2.736 29.777 32.500 0.022 0.000 0.709 478 K HN 0.843 nan 8.250 nan 0.000 0.762 479 P HA 0.476 nan 4.420 nan 0.000 0.281 479 P C -1.250 176.087 177.300 0.062 0.000 1.286 479 P CA 0.518 63.638 63.100 0.033 0.000 0.772 479 P CB 1.179 32.897 31.700 0.030 0.000 0.862 480 A N 4.940 127.797 122.820 0.061 0.000 2.401 480 A HA 0.527 4.851 4.320 0.006 0.000 0.259 480 A C -0.100 177.590 177.584 0.177 0.000 1.103 480 A CA -0.116 51.999 52.037 0.130 0.000 0.789 480 A CB -0.256 18.757 19.000 0.022 0.000 1.035 480 A HN 0.502 nan 8.150 nan 0.000 0.491 481 I N 1.859 122.598 120.570 0.282 0.000 2.534 481 I HA 0.631 4.804 4.170 0.006 0.000 0.288 481 I C 0.396 176.735 176.117 0.369 0.000 1.077 481 I CA -0.257 61.203 61.300 0.266 0.000 1.051 481 I CB 2.422 40.534 38.000 0.187 0.000 1.234 481 I HN 0.809 nan 8.210 nan 0.000 0.425 482 G N 3.105 112.127 108.800 0.370 0.000 2.660 482 G HA2 0.598 4.562 3.960 0.006 0.000 0.290 482 G HA3 0.598 4.562 3.960 0.006 0.000 0.290 482 G C -0.921 174.159 174.900 0.300 0.000 1.432 482 G CA -0.730 44.582 45.100 0.353 0.000 0.807 482 G HN 0.736 nan 8.290 nan 0.000 0.485 483 G N -1.165 107.796 108.800 0.268 0.000 2.406 483 G HA2 0.538 4.501 3.960 0.006 0.000 0.251 483 G HA3 0.538 4.501 3.960 0.006 0.000 0.251 483 G C -0.571 174.407 174.900 0.130 0.000 1.271 483 G CA 0.032 45.249 45.100 0.196 0.000 0.859 483 G HN 0.924 nan 8.290 nan 0.000 0.540 484 V N 1.540 121.506 119.914 0.088 0.000 3.007 484 V HA 0.501 4.625 4.120 0.006 0.000 0.311 484 V C -0.442 175.671 176.094 0.031 0.000 1.120 484 V CA -0.889 61.445 62.300 0.057 0.000 0.980 484 V CB 2.253 34.103 31.823 0.044 0.000 1.033 484 V HN 0.885 nan 8.190 nan 0.000 0.429 485 E N 1.857 122.066 120.200 0.016 0.000 2.199 485 E HA 0.575 4.929 4.350 0.006 0.000 0.265 485 E C -1.508 175.086 176.600 -0.009 0.000 0.882 485 E CA -0.556 55.847 56.400 0.005 0.000 0.759 485 E CB 2.154 31.857 29.700 0.004 0.000 1.148 485 E HN 0.479 nan 8.360 nan 0.000 0.412 486 V N 6.689 126.598 119.914 -0.009 0.000 2.470 486 V HA 0.034 4.158 4.120 0.006 0.000 0.276 486 V C 1.342 177.426 176.094 -0.016 0.000 1.040 486 V CA 0.163 62.455 62.300 -0.014 0.000 1.008 486 V CB 0.739 32.557 31.823 -0.008 0.000 0.990 486 V HN 0.822 nan 8.190 nan 0.000 0.477 487 L N 3.604 124.809 121.223 -0.029 0.000 2.062 487 L HA 0.141 4.484 4.340 0.006 0.000 0.202 487 L C 1.197 178.063 176.870 -0.007 0.000 1.079 487 L CA 1.289 56.115 54.840 -0.024 0.000 0.755 487 L CB -0.157 41.873 42.059 -0.049 0.000 0.913 487 L HN 0.836 nan 8.230 nan 0.000 0.445 488 T N -2.311 112.242 114.554 -0.001 0.000 2.903 488 T HA 0.641 4.994 4.350 0.006 0.000 0.299 488 T C -0.121 174.595 174.700 0.027 0.000 1.093 488 T CA -0.086 62.024 62.100 0.017 0.000 1.002 488 T CB 2.299 71.184 68.868 0.029 0.000 1.127 488 T HN 0.585 nan 8.240 nan 0.000 0.488 489 G N 0.462 109.281 108.800 0.032 0.000 2.568 489 G HA2 0.087 4.050 3.960 0.006 0.000 0.222 489 G HA3 0.087 4.050 3.960 0.006 0.000 0.222 489 G C -1.002 173.923 174.900 0.041 0.000 1.321 489 G CA -0.344 44.783 45.100 0.045 0.000 0.893 489 G HN 1.729 nan 8.290 nan 0.000 0.569 490 V N 0.531 120.484 119.914 0.064 0.000 2.445 490 V HA 0.493 4.616 4.120 0.006 0.000 0.283 490 V C 0.222 176.348 176.094 0.053 0.000 1.014 490 V CA -0.240 62.082 62.300 0.036 0.000 0.852 490 V CB 1.165 32.999 31.823 0.019 0.000 1.021 490 V HN 0.943 nan 8.190 nan 0.000 0.435 491 I N 5.461 126.043 120.570 0.021 0.000 2.588 491 I HA 0.412 4.586 4.170 0.006 0.000 0.283 491 I C 0.449 176.419 176.117 -0.245 0.000 1.119 491 I CA 0.667 61.972 61.300 0.008 0.000 1.419 491 I CB 0.377 38.392 38.000 0.024 0.000 1.394 491 I HN 0.566 nan 8.210 nan 0.000 0.562 492 R N 5.063 125.156 120.500 -0.679 0.000 2.803 492 R HA 0.346 4.689 4.340 0.006 0.000 0.276 492 R C -0.997 175.019 176.300 -0.474 0.000 0.978 492 R CA -1.000 54.672 56.100 -0.714 0.000 0.939 492 R CB 1.333 30.993 30.300 -1.066 0.000 1.179 492 R HN 0.622 nan 8.270 nan 0.000 0.472 493 Q N 0.661 120.299 119.800 -0.271 0.000 2.247 493 Q HA 0.126 4.469 4.340 0.006 0.000 0.288 493 Q C 0.460 176.393 176.000 -0.112 0.000 1.079 493 Q CA 1.541 57.259 55.803 -0.142 0.000 0.932 493 Q CB 0.333 29.011 28.738 -0.099 0.000 1.133 493 Q HN 0.875 nan 8.270 nan 0.000 0.377 494 G N 3.131 111.913 108.800 -0.030 0.000 2.259 494 G HA2 -0.290 3.673 3.960 0.006 0.000 0.217 494 G HA3 -0.290 3.673 3.960 0.006 0.000 0.217 494 G C -0.218 174.769 174.900 0.146 0.000 1.001 494 G CA -0.187 44.934 45.100 0.036 0.000 0.627 494 G HN 0.701 nan 8.290 nan 0.000 0.501 495 Y N 2.146 122.425 120.300 -0.036 0.000 2.712 495 Y HA 0.259 4.813 4.550 0.006 0.000 0.333 495 Y C -1.712 174.163 175.900 -0.042 0.000 1.225 495 Y CA -1.217 56.857 58.100 -0.043 0.000 1.499 495 Y CB 0.672 39.110 38.460 -0.037 0.000 1.288 495 Y HN 0.108 nan 8.280 nan 0.000 0.575 496 P HA 0.232 nan 4.420 nan 0.000 0.284 496 P C -1.013 176.283 177.300 -0.006 0.000 1.253 496 P CA -0.147 62.950 63.100 -0.005 0.000 0.800 496 P CB 0.903 32.569 31.700 -0.058 0.000 0.961 497 L N 3.211 124.433 121.223 -0.001 0.000 2.342 497 L HA 0.678 5.022 4.340 0.006 0.000 0.271 497 L C 0.276 177.148 176.870 0.003 0.000 1.008 497 L CA -0.855 53.988 54.840 0.006 0.000 0.818 497 L CB 1.602 43.660 42.059 -0.001 0.000 1.296 497 L HN 0.370 nan 8.230 nan 0.000 0.427 498 M N 0.642 120.264 119.600 0.036 0.000 2.619 498 M HA 0.505 4.988 4.480 0.006 0.000 0.297 498 M C -0.871 175.484 176.300 0.092 0.000 1.229 498 M CA -0.692 54.630 55.300 0.037 0.000 0.860 498 M CB 2.060 34.666 32.600 0.011 0.000 1.741 498 M HN 0.451 nan 8.290 nan 0.000 0.462 499 N N 1.076 119.811 118.700 0.058 0.000 2.326 499 N HA -0.036 4.708 4.740 0.006 0.000 0.239 499 N C -0.072 175.507 175.510 0.115 0.000 1.301 499 N CA 0.398 53.496 53.050 0.081 0.000 0.909 499 N CB 1.025 39.537 38.487 0.041 0.000 1.156 499 N HN 0.985 nan 8.380 nan 0.000 0.462 500 D N -0.090 120.393 120.400 0.138 0.000 2.351 500 D HA -0.106 4.537 4.640 0.006 0.000 0.216 500 D C -0.479 175.808 176.300 -0.022 0.000 0.968 500 D CA 1.148 55.212 54.000 0.106 0.000 0.899 500 D CB -0.046 40.834 40.800 0.134 0.000 0.907 500 D HN 0.470 nan 8.370 nan 0.000 0.514 501 D N -1.476 118.919 120.400 -0.010 0.000 2.772 501 D HA 0.373 5.016 4.640 0.006 0.000 0.272 501 D C 1.163 177.435 176.300 -0.046 0.000 1.314 501 D CA 0.357 54.336 54.000 -0.035 0.000 0.835 501 D CB 0.471 41.262 40.800 -0.015 0.000 1.080 501 D HN 0.118 nan 8.370 nan 0.000 0.482 502 G N 0.738 109.499 108.800 -0.065 0.000 2.205 502 G HA2 -0.381 3.583 3.960 0.006 0.000 0.269 502 G HA3 -0.381 3.583 3.960 0.006 0.000 0.269 502 G C 0.248 175.123 174.900 -0.042 0.000 0.977 502 G CA 0.149 45.209 45.100 -0.068 0.000 0.652 502 G HN 0.437 nan 8.290 nan 0.000 0.539 503 E N 1.362 121.548 120.200 -0.023 0.000 2.344 503 E HA 0.376 4.730 4.350 0.006 0.000 0.270 503 E C 0.413 177.003 176.600 -0.016 0.000 1.021 503 E CA 0.094 56.483 56.400 -0.018 0.000 0.887 503 E CB 0.501 30.196 29.700 -0.008 0.000 0.997 503 E HN 0.204 nan 8.360 nan 0.000 0.429 504 T N 1.736 116.276 114.554 -0.023 0.000 2.916 504 T HA 0.076 4.429 4.350 0.006 0.000 0.303 504 T C 1.108 175.791 174.700 -0.028 0.000 1.025 504 T CA -0.347 61.738 62.100 -0.025 0.000 1.142 504 T CB 0.733 69.585 68.868 -0.028 0.000 0.947 504 T HN 0.443 nan 8.240 nan 0.000 0.544 505 V N -0.219 119.675 119.914 -0.033 0.000 3.502 505 V HA 0.710 4.834 4.120 0.006 0.000 0.288 505 V C 0.747 176.806 176.094 -0.060 0.000 1.461 505 V CA 0.533 62.800 62.300 -0.054 0.000 1.029 505 V CB -0.463 31.318 31.823 -0.071 0.000 0.843 505 V HN 1.201 nan 8.190 nan 0.000 0.438 506 G N 0.555 109.330 108.800 -0.042 0.000 2.357 506 G HA2 0.417 4.380 3.960 0.006 0.000 0.289 506 G HA3 0.417 4.380 3.960 0.006 0.000 0.289 506 G C -0.559 174.328 174.900 -0.020 0.000 1.302 506 G CA 0.103 45.181 45.100 -0.036 0.000 0.936 506 G HN 1.081 nan 8.290 nan 0.000 0.513 507 T N -2.429 112.118 114.554 -0.012 0.000 2.893 507 T HA 0.659 5.012 4.350 0.006 0.000 0.291 507 T C -0.194 174.511 174.700 0.008 0.000 1.028 507 T CA -0.543 61.562 62.100 0.008 0.000 0.995 507 T CB 1.849 70.724 68.868 0.012 0.000 1.051 507 T HN 1.279 nan 8.240 nan 0.000 0.470 508 V N 2.971 122.900 119.914 0.025 0.000 2.421 508 V HA 0.127 4.250 4.120 0.006 0.000 0.271 508 V C 1.615 177.707 176.094 -0.004 0.000 1.031 508 V CA 0.175 62.480 62.300 0.009 0.000 1.032 508 V CB -0.018 31.810 31.823 0.009 0.000 1.009 508 V HN 1.121 nan 8.190 nan 0.000 0.477 509 E N 3.762 123.958 120.200 -0.007 0.000 2.122 509 E HA 0.015 4.368 4.350 0.006 0.000 0.190 509 E C 0.682 177.271 176.600 -0.018 0.000 0.977 509 E CA 0.941 57.335 56.400 -0.009 0.000 0.820 509 E CB 0.480 30.177 29.700 -0.005 0.000 0.770 509 E HN 0.853 nan 8.360 nan 0.000 0.462 510 S N -1.189 114.499 115.700 -0.020 0.000 2.597 510 S HA 0.503 4.977 4.470 0.006 0.000 0.274 510 S C -0.783 173.799 174.600 -0.030 0.000 1.132 510 S CA -1.070 57.113 58.200 -0.029 0.000 0.835 510 S CB 1.331 64.515 63.200 -0.027 0.000 1.092 510 S HN 0.083 nan 8.310 nan 0.000 0.457 511 M N 1.471 121.048 119.600 -0.038 0.000 2.631 511 M HA 0.604 5.087 4.480 0.006 0.000 0.288 511 M C -1.405 174.868 176.300 -0.045 0.000 1.260 511 M CA -0.391 54.886 55.300 -0.038 0.000 0.842 511 M CB 2.670 35.246 32.600 -0.040 0.000 1.743 511 M HN 0.886 nan 8.290 nan 0.000 0.461 512 Q N 1.623 121.394 119.800 -0.048 0.000 2.268 512 Q HA 0.319 4.662 4.340 0.006 0.000 0.266 512 Q C -2.147 173.823 176.000 -0.049 0.000 1.006 512 Q CA -0.599 55.170 55.803 -0.055 0.000 0.824 512 Q CB 2.207 30.898 28.738 -0.077 0.000 1.306 512 Q HN 0.681 nan 8.270 nan 0.000 0.424 513 D N 4.217 124.592 120.400 -0.041 0.000 2.428 513 D HA 0.265 4.908 4.640 0.006 0.000 0.221 513 D C -0.027 176.253 176.300 -0.034 0.000 1.123 513 D CA 0.218 54.199 54.000 -0.032 0.000 0.869 513 D CB 0.492 41.277 40.800 -0.026 0.000 1.032 513 D HN 0.747 nan 8.370 nan 0.000 0.506 514 K N 1.976 122.354 120.400 -0.036 0.000 6.395 514 K HA -0.251 4.072 4.320 0.006 0.000 0.314 514 K C 1.162 177.733 176.600 -0.047 0.000 0.630 514 K CA 1.844 58.109 56.287 -0.037 0.000 1.058 514 K CB -1.400 31.086 32.500 -0.023 0.000 0.792 514 K HN 0.485 nan 8.250 nan 0.000 0.909 515 G N 1.544 110.322 108.800 -0.038 0.000 3.453 515 G HA2 0.167 4.130 3.960 0.006 0.000 0.263 515 G HA3 0.167 4.130 3.960 0.006 0.000 0.263 515 G C -0.458 174.420 174.900 -0.036 0.000 1.060 515 G CA -0.158 44.919 45.100 -0.039 0.000 0.793 515 G HN 0.276 nan 8.290 nan 0.000 0.532 516 E N 0.427 120.605 120.200 -0.035 0.000 2.175 516 E HA 0.162 4.516 4.350 0.006 0.000 0.278 516 E C -0.811 175.767 176.600 -0.037 0.000 0.969 516 E CA -0.450 55.930 56.400 -0.033 0.000 0.796 516 E CB 1.573 31.256 29.700 -0.028 0.000 1.104 516 E HN 0.078 nan 8.360 nan 0.000 0.395 517 N N 4.594 123.272 118.700 -0.036 0.000 2.411 517 N HA 0.217 4.960 4.740 0.006 0.000 0.259 517 N C -0.765 174.722 175.510 -0.038 0.000 1.103 517 N CA -0.150 52.877 53.050 -0.038 0.000 0.954 517 N CB 0.156 38.623 38.487 -0.035 0.000 1.085 517 N HN 0.328 nan 8.380 nan 0.000 0.485 518 L N 2.543 123.741 121.223 -0.042 0.000 2.329 518 L HA 0.474 4.817 4.340 0.006 0.000 0.279 518 L C 1.481 178.318 176.870 -0.055 0.000 1.014 518 L CA -0.813 53.999 54.840 -0.045 0.000 0.814 518 L CB 1.981 44.014 42.059 -0.044 0.000 1.257 518 L HN 0.623 nan 8.230 nan 0.000 0.424 519 K N -1.159 119.204 120.400 -0.062 0.000 2.352 519 K HA 0.188 4.511 4.320 0.006 0.000 0.194 519 K C 0.502 177.034 176.600 -0.113 0.000 1.038 519 K CA 0.115 56.353 56.287 -0.080 0.000 1.023 519 K CB 0.780 33.238 32.500 -0.070 0.000 0.840 519 K HN 0.554 nan 8.250 nan 0.000 0.519 520 S N -0.434 115.208 115.700 -0.096 0.000 2.548 520 S HA 0.732 5.206 4.470 0.006 0.000 0.276 520 S C -1.640 172.916 174.600 -0.074 0.000 1.129 520 S CA -0.135 58.000 58.200 -0.109 0.000 0.931 520 S CB 1.768 64.908 63.200 -0.098 0.000 1.068 520 S HN 0.886 nan 8.310 nan 0.000 0.480 521 A N 2.743 125.521 122.820 -0.070 0.000 2.374 521 A HA 0.867 5.191 4.320 0.006 0.000 0.305 521 A C -0.058 177.509 177.584 -0.028 0.000 1.053 521 A CA -0.412 51.599 52.037 -0.042 0.000 0.726 521 A CB 1.523 20.501 19.000 -0.036 0.000 1.229 521 A HN 1.396 nan 8.150 nan 0.000 0.431 522 S N 1.510 117.199 115.700 -0.018 0.000 2.837 522 S HA 0.858 5.331 4.470 0.006 0.000 0.314 522 S C 0.960 175.557 174.600 -0.004 0.000 1.098 522 S CA 0.088 58.283 58.200 -0.007 0.000 0.903 522 S CB 0.773 63.970 63.200 -0.006 0.000 1.310 522 S HN 1.687 nan 8.310 nan 0.000 0.581 523 R N -0.144 120.357 120.500 0.001 0.000 3.460 523 R HA -0.181 4.163 4.340 0.006 0.000 0.602 523 R C 1.242 177.542 176.300 -0.000 0.000 0.241 523 R CA 1.591 57.691 56.100 0.001 0.000 1.856 523 R CB -1.975 28.325 30.300 0.001 0.000 0.839 523 R HN 1.950 nan 8.270 nan 0.000 0.630 524 G N -0.359 108.441 108.800 -0.000 0.000 4.637 524 G HA2 0.361 4.324 3.960 0.006 0.000 0.308 524 G HA3 0.361 4.324 3.960 0.006 0.000 0.308 524 G C 0.709 175.609 174.900 -0.000 0.000 1.377 524 G CA -0.051 45.048 45.100 -0.000 0.000 1.176 524 G HN 0.519 nan 8.290 nan 0.000 0.601 525 Q N 0.663 120.462 119.800 -0.002 0.000 2.167 525 Q HA -0.020 4.323 4.340 0.006 0.000 0.202 525 Q C 0.218 176.217 176.000 -0.000 0.000 0.970 525 Q CA 0.633 56.434 55.803 -0.003 0.000 0.855 525 Q CB -0.094 28.640 28.738 -0.008 0.000 0.911 525 Q HN 0.505 nan 8.270 nan 0.000 0.438 526 K N 0.075 120.477 120.400 0.003 0.000 6.527 526 K HA -0.147 4.176 4.320 0.006 0.000 0.707 526 K C -0.898 175.707 176.600 0.009 0.000 2.023 526 K CA 0.427 56.721 56.287 0.012 0.000 1.629 526 K CB -1.240 31.269 32.500 0.016 0.000 1.835 526 K HN 0.197 nan 8.250 nan 0.000 0.314 527 V N -1.663 118.259 119.914 0.013 0.000 3.159 527 V HA 0.879 5.003 4.120 0.006 0.000 0.308 527 V C -0.488 175.615 176.094 0.016 0.000 1.190 527 V CA -0.629 61.672 62.300 0.002 0.000 1.037 527 V CB 2.308 34.124 31.823 -0.012 0.000 1.060 527 V HN 0.788 nan 8.190 nan 0.000 0.437 528 A N 3.757 126.566 122.820 -0.017 0.000 2.309 528 A HA 0.772 5.096 4.320 0.006 0.000 0.290 528 A C -0.307 177.271 177.584 -0.010 0.000 1.206 528 A CA -0.345 51.678 52.037 -0.023 0.000 0.850 528 A CB 0.288 19.181 19.000 -0.177 0.000 1.118 528 A HN 1.299 nan 8.150 nan 0.000 0.523 529 M N 3.490 123.114 119.600 0.041 0.000 2.383 529 M HA 0.662 5.146 4.480 0.006 0.000 0.325 529 M C -0.486 175.846 176.300 0.053 0.000 1.092 529 M CA -0.491 54.828 55.300 0.032 0.000 0.961 529 M CB 1.756 34.376 32.600 0.033 0.000 1.672 529 M HN 0.703 nan 8.290 nan 0.000 0.438 530 A N 6.166 129.001 122.820 0.026 0.000 2.276 530 A HA 0.712 5.036 4.320 0.006 0.000 0.316 530 A C -0.985 176.610 177.584 0.018 0.000 1.229 530 A CA -0.650 51.407 52.037 0.034 0.000 0.851 530 A CB 0.262 19.271 19.000 0.015 0.000 1.165 530 A HN 0.895 nan 8.150 nan 0.000 0.513 531 I N 2.812 123.391 120.570 0.016 0.000 2.382 531 I HA 0.249 4.423 4.170 0.006 0.000 0.285 531 I C 0.322 176.429 176.117 -0.017 0.000 1.007 531 I CA -0.507 60.785 61.300 -0.014 0.000 1.142 531 I CB 1.569 39.538 38.000 -0.052 0.000 1.289 531 I HN 0.710 nan 8.210 nan 0.000 0.453 532 K N 5.882 126.275 120.400 -0.012 0.000 2.382 532 K HA 0.039 4.362 4.320 0.006 0.000 0.275 532 K C 0.013 176.600 176.600 -0.021 0.000 1.009 532 K CA 0.281 56.562 56.287 -0.010 0.000 0.970 532 K CB 0.510 33.007 32.500 -0.006 0.000 0.934 532 K HN 0.638 nan 8.250 nan 0.000 0.479 533 D N -0.427 119.961 120.400 -0.020 0.000 2.837 533 D HA -0.198 4.445 4.640 0.006 0.000 0.195 533 D C -0.546 175.726 176.300 -0.047 0.000 1.033 533 D CA 1.625 55.608 54.000 -0.027 0.000 1.021 533 D CB -1.184 39.601 40.800 -0.024 0.000 1.101 533 D HN 0.632 nan 8.370 nan 0.000 0.431 534 A N 0.146 122.926 122.820 -0.066 0.000 2.293 534 A HA 0.693 5.017 4.320 0.006 0.000 0.302 534 A C -0.095 177.421 177.584 -0.113 0.000 1.119 534 A CA -0.085 51.881 52.037 -0.118 0.000 0.823 534 A CB 2.048 20.943 19.000 -0.175 0.000 1.097 534 A HN 0.501 nan 8.150 nan 0.000 0.491 535 V N 2.617 122.442 119.914 -0.149 0.000 2.567 535 V HA 0.486 4.609 4.120 0.006 0.000 0.298 535 V C -1.445 174.571 176.094 -0.130 0.000 1.047 535 V CA -0.626 61.623 62.300 -0.084 0.000 0.880 535 V CB 0.851 32.655 31.823 -0.033 0.000 1.009 535 V HN 0.813 nan 8.190 nan 0.000 0.429 536 Y N 5.021 125.276 120.300 -0.076 0.000 2.597 536 Y HA 0.427 4.981 4.550 0.006 0.000 0.336 536 Y C 1.694 177.549 175.900 -0.075 0.000 1.216 536 Y CA 2.157 60.201 58.100 -0.093 0.000 1.463 536 Y CB 1.155 39.587 38.460 -0.046 0.000 1.303 536 Y HN 1.125 nan 8.280 nan 0.000 0.576 537 G N 1.400 110.262 108.800 0.104 0.000 2.184 537 G HA2 -0.303 3.660 3.960 0.006 0.000 0.264 537 G HA3 -0.303 3.660 3.960 0.006 0.000 0.264 537 G C 1.109 176.087 174.900 0.130 0.000 0.975 537 G CA 0.707 45.912 45.100 0.175 0.000 0.642 537 G HN 0.540 nan 8.290 nan 0.000 0.536 538 K N -0.804 119.563 120.400 -0.054 0.000 2.572 538 K HA 0.212 4.536 4.320 0.006 0.000 0.234 538 K C 2.628 179.156 176.600 -0.121 0.000 1.374 538 K CA 1.611 57.894 56.287 -0.007 0.000 0.771 538 K CB -0.679 31.815 32.500 -0.011 0.000 1.738 538 K HN 0.385 nan 8.250 nan 0.000 0.388 539 T N 0.239 114.673 114.554 -0.200 0.000 3.054 539 T HA 0.246 4.600 4.350 0.006 0.000 0.259 539 T C 1.320 175.817 174.700 -0.339 0.000 1.092 539 T CA 0.068 62.053 62.100 -0.191 0.000 1.121 539 T CB -0.267 68.526 68.868 -0.124 0.000 0.912 539 T HN 0.323 nan 8.240 nan 0.000 0.489 540 I N -1.242 118.988 120.570 -0.566 0.000 2.828 540 I HA 0.671 4.845 4.170 0.006 0.000 0.302 540 I C -1.318 174.329 176.117 -0.784 0.000 1.101 540 I CA -1.392 59.565 61.300 -0.571 0.000 1.031 540 I CB 2.213 39.911 38.000 -0.504 0.000 1.231 540 I HN -0.049 nan 8.210 nan 0.000 0.427 541 H N 2.042 121.097 119.070 -0.025 0.000 2.851 541 H HA 0.394 4.954 4.556 0.006 0.000 0.372 541 H C -1.105 174.305 175.328 0.137 0.000 1.158 541 H CA -0.747 55.356 56.048 0.091 0.000 1.159 541 H CB 1.977 31.772 29.762 0.055 0.000 1.757 541 H HN 0.668 nan 8.280 nan 0.000 0.546 542 E N 0.326 120.712 120.200 0.310 0.000 2.452 542 E HA 0.167 4.520 4.350 0.006 0.000 0.261 542 E C 0.820 177.502 176.600 0.136 0.000 0.987 542 E CA 1.154 57.680 56.400 0.210 0.000 0.926 542 E CB 0.386 30.154 29.700 0.114 0.000 0.934 542 E HN 0.954 nan 8.360 nan 0.000 0.452 543 G N 3.123 111.983 108.800 0.099 0.000 2.241 543 G HA2 -0.246 3.717 3.960 0.006 0.000 0.244 543 G HA3 -0.246 3.717 3.960 0.006 0.000 0.244 543 G C 0.054 174.986 174.900 0.054 0.000 0.998 543 G CA 0.074 45.211 45.100 0.062 0.000 0.621 543 G HN 0.581 nan 8.290 nan 0.000 0.519 544 D N 1.139 121.584 120.400 0.074 0.000 2.378 544 D HA 0.500 5.143 4.640 0.006 0.000 0.238 544 D C 0.586 176.884 176.300 -0.002 0.000 1.180 544 D CA 0.929 54.962 54.000 0.056 0.000 0.895 544 D CB 0.686 41.531 40.800 0.075 0.000 1.192 544 D HN 0.113 nan 8.370 nan 0.000 0.438 545 T N 1.594 116.130 114.554 -0.030 0.000 2.797 545 T HA 0.535 4.889 4.350 0.006 0.000 0.279 545 T C -0.103 174.453 174.700 -0.240 0.000 0.991 545 T CA -0.617 61.382 62.100 -0.168 0.000 0.979 545 T CB 0.537 69.282 68.868 -0.206 0.000 0.943 545 T HN 0.080 nan 8.240 nan 0.000 0.444 546 L N 3.111 124.138 121.223 -0.326 0.000 2.342 546 L HA 0.650 4.993 4.340 0.006 0.000 0.271 546 L C -1.183 175.440 176.870 -0.412 0.000 1.008 546 L CA -1.169 53.538 54.840 -0.222 0.000 0.818 546 L CB 1.461 43.461 42.059 -0.097 0.000 1.296 546 L HN 0.616 nan 8.230 nan 0.000 0.427 547 Y N -0.023 120.266 120.300 -0.019 0.000 2.485 547 Y HA 0.423 4.977 4.550 0.006 0.000 0.345 547 Y C 0.090 175.966 175.900 -0.039 0.000 0.998 547 Y CA -1.065 57.020 58.100 -0.023 0.000 1.059 547 Y CB 1.685 40.124 38.460 -0.034 0.000 1.234 547 Y HN 0.097 nan 8.280 nan 0.000 0.461 548 V N 1.840 121.814 119.914 0.101 0.000 2.585 548 V HA -0.076 4.047 4.120 0.006 0.000 0.296 548 V C 0.134 176.198 176.094 -0.049 0.000 1.035 548 V CA 0.079 62.368 62.300 -0.019 0.000 1.084 548 V CB 0.456 32.207 31.823 -0.120 0.000 0.953 548 V HN 0.713 nan 8.190 nan 0.000 0.483 549 D N 5.071 125.419 120.400 -0.087 0.000 2.619 549 D HA 0.209 4.853 4.640 0.006 0.000 0.224 549 D C 0.375 176.582 176.300 -0.156 0.000 1.133 549 D CA -0.216 53.726 54.000 -0.098 0.000 1.017 549 D CB -0.302 40.452 40.800 -0.076 0.000 1.077 549 D HN 0.463 nan 8.370 nan 0.000 0.503 550 I N 2.601 123.076 120.570 -0.158 0.000 2.752 550 I HA 0.037 4.211 4.170 0.006 0.000 0.289 550 I C -1.619 174.420 176.117 -0.130 0.000 1.197 550 I CA -1.275 59.927 61.300 -0.164 0.000 1.432 550 I CB 0.225 38.182 38.000 -0.071 0.000 1.359 550 I HN 0.188 nan 8.210 nan 0.000 0.571 551 P HA 0.122 nan 4.420 nan 0.000 0.274 551 P C 0.388 177.712 177.300 0.040 0.000 1.231 551 P CA -0.431 62.631 63.100 -0.063 0.000 0.790 551 P CB 0.728 32.368 31.700 -0.099 0.000 0.951 552 E N 1.555 121.771 120.200 0.027 0.000 2.033 552 E HA -0.257 4.096 4.350 0.006 0.000 0.199 552 E C 1.647 178.308 176.600 0.101 0.000 1.011 552 E CA 1.594 58.002 56.400 0.013 0.000 0.815 552 E CB -0.374 29.349 29.700 0.038 0.000 0.755 552 E HN 0.565 nan 8.360 nan 0.000 0.451 553 N N 0.868 119.694 118.700 0.210 0.000 2.137 553 N HA -0.233 4.510 4.740 0.006 0.000 0.190 553 N C 1.580 177.185 175.510 0.158 0.000 1.017 553 N CA 1.522 54.720 53.050 0.247 0.000 0.859 553 N CB -0.959 37.633 38.487 0.174 0.000 1.002 553 N HN 0.427 nan 8.380 nan 0.000 0.428 554 H N -1.028 118.065 119.070 0.038 0.000 2.363 554 H HA -0.097 4.462 4.556 0.006 0.000 0.301 554 H C 1.703 177.021 175.328 -0.017 0.000 1.074 554 H CA 1.329 57.363 56.048 -0.024 0.000 1.354 554 H CB -0.207 29.516 29.762 -0.064 0.000 1.397 554 H HN 0.257 nan 8.280 nan 0.000 0.516 555 Y N 1.859 122.155 120.300 -0.008 0.000 2.128 555 Y HA -0.264 4.289 4.550 0.006 0.000 0.284 555 Y C 2.570 178.420 175.900 -0.084 0.000 1.154 555 Y CA 1.528 59.568 58.100 -0.100 0.000 1.149 555 Y CB -0.572 37.769 38.460 -0.199 0.000 0.976 555 Y HN 0.227 nan 8.280 nan 0.000 0.505 556 H N 0.215 119.270 119.070 -0.025 0.000 2.460 556 H HA -0.101 4.458 4.556 0.006 0.000 0.297 556 H C 1.511 176.756 175.328 -0.138 0.000 1.103 556 H CA 1.674 57.658 56.048 -0.105 0.000 1.292 556 H CB -0.523 29.247 29.762 0.013 0.000 1.376 556 H HN 0.375 nan 8.280 nan 0.000 0.531 557 I N 2.935 123.502 120.570 -0.005 0.000 3.600 557 I HA -0.082 4.091 4.170 0.006 0.000 0.300 557 I C 1.876 177.935 176.117 -0.098 0.000 1.284 557 I CA 0.109 61.388 61.300 -0.034 0.000 1.259 557 I CB -0.364 37.564 38.000 -0.120 0.000 1.081 557 I HN 0.174 nan 8.210 nan 0.000 0.465 558 L N -1.160 119.967 121.223 -0.159 0.000 2.298 558 L HA 0.131 4.475 4.340 0.006 0.000 0.209 558 L C 2.569 179.384 176.870 -0.090 0.000 1.084 558 L CA 0.698 55.433 54.840 -0.175 0.000 0.816 558 L CB -0.650 41.215 42.059 -0.323 0.000 0.967 558 L HN 0.126 nan 8.230 nan 0.000 0.460 559 K N 1.047 121.408 120.400 -0.065 0.000 2.128 559 K HA 0.202 4.525 4.320 0.006 0.000 0.202 559 K C 2.076 178.686 176.600 0.017 0.000 1.050 559 K CA 1.102 57.376 56.287 -0.023 0.000 0.966 559 K CB -1.489 30.999 32.500 -0.020 0.000 0.759 559 K HN 0.543 nan 8.250 nan 0.000 0.454 560 E N 0.090 120.319 120.200 0.049 0.000 2.520 560 E HA 0.344 4.697 4.350 0.006 0.000 0.201 560 E C 0.719 177.429 176.600 0.182 0.000 1.122 560 E CA 1.187 57.654 56.400 0.113 0.000 0.896 560 E CB -0.991 28.812 29.700 0.171 0.000 0.891 560 E HN 1.263 nan 8.360 nan 0.000 0.533 561 Q N -1.320 118.544 119.800 0.108 0.000 3.256 561 Q HA 0.571 4.914 4.340 0.006 0.000 0.182 561 Q C -1.077 174.939 176.000 0.027 0.000 0.867 561 Q CA -0.055 55.815 55.803 0.111 0.000 1.337 561 Q CB -0.885 27.973 28.738 0.201 0.000 1.538 561 Q HN 0.698 nan 8.270 nan 0.000 0.646 567 T N 0.966 115.527 114.554 0.012 0.000 2.785 567 T HA 0.084 4.437 4.350 0.006 0.000 0.341 567 T C 0.932 175.642 174.700 0.015 0.000 1.093 567 T CA 0.879 62.987 62.100 0.014 0.000 1.103 567 T CB 0.214 69.092 68.868 0.016 0.000 1.011 567 T HN 0.612 nan 8.240 nan 0.000 0.549 568 D N 0.408 120.817 120.400 0.015 0.000 2.097 568 D HA -0.077 4.567 4.640 0.006 0.000 0.197 568 D C 2.119 178.432 176.300 0.021 0.000 0.984 568 D CA 0.948 54.958 54.000 0.016 0.000 0.826 568 D CB 0.035 40.843 40.800 0.014 0.000 0.973 568 D HN 0.645 nan 8.370 nan 0.000 0.460 569 E N 0.891 121.104 120.200 0.022 0.000 2.118 569 E HA -0.175 4.178 4.350 0.006 0.000 0.195 569 E C 1.988 178.609 176.600 0.035 0.000 0.992 569 E CA 0.731 57.148 56.400 0.028 0.000 0.804 569 E CB -0.123 29.592 29.700 0.026 0.000 0.741 569 E HN 0.512 nan 8.360 nan 0.000 0.458 570 E N 0.188 120.407 120.200 0.032 0.000 2.085 570 E HA -0.202 4.151 4.350 0.006 0.000 0.194 570 E C 2.545 179.169 176.600 0.039 0.000 0.994 570 E CA 1.501 57.924 56.400 0.037 0.000 0.801 570 E CB -0.404 29.314 29.700 0.030 0.000 0.743 570 E HN 0.253 nan 8.360 nan 0.000 0.453 571 L N 1.497 122.738 121.223 0.030 0.000 2.017 571 L HA -0.211 4.132 4.340 0.006 0.000 0.208 571 L C 2.162 179.056 176.870 0.039 0.000 1.073 571 L CA 2.562 57.419 54.840 0.028 0.000 0.745 571 L CB -1.335 40.735 42.059 0.018 0.000 0.894 571 L HN 0.049 nan 8.230 nan 0.000 0.432 572 D N -0.424 119.998 120.400 0.037 0.000 2.123 572 D HA -0.179 4.464 4.640 0.006 0.000 0.196 572 D C 2.155 178.486 176.300 0.051 0.000 0.992 572 D CA 1.725 55.748 54.000 0.039 0.000 0.833 572 D CB 0.073 40.895 40.800 0.037 0.000 0.954 572 D HN 0.483 nan 8.370 nan 0.000 0.455 573 L N 0.772 122.033 121.223 0.062 0.000 2.046 573 L HA -0.098 4.245 4.340 0.006 0.000 0.208 573 L C 2.374 179.288 176.870 0.074 0.000 1.077 573 L CA 1.440 56.331 54.840 0.085 0.000 0.747 573 L CB -0.585 41.532 42.059 0.098 0.000 0.896 573 L HN -0.026 nan 8.230 nan 0.000 0.432 574 M N -1.004 118.644 119.600 0.081 0.000 2.149 574 M HA -0.248 4.236 4.480 0.006 0.000 0.261 574 M C 1.598 177.973 176.300 0.126 0.000 1.064 574 M CA 2.115 57.490 55.300 0.125 0.000 1.102 574 M CB -0.301 32.380 32.600 0.136 0.000 1.369 574 M HN 0.306 nan 8.290 nan 0.000 0.408 575 D N 0.743 121.193 120.400 0.083 0.000 2.117 575 D HA -0.113 4.531 4.640 0.006 0.000 0.198 575 D C 2.306 178.598 176.300 -0.012 0.000 0.982 575 D CA 1.989 56.021 54.000 0.053 0.000 0.828 575 D CB -0.286 40.538 40.800 0.041 0.000 0.967 575 D HN 0.514 nan 8.370 nan 0.000 0.464 576 K N 1.312 121.702 120.400 -0.018 0.000 2.026 576 K HA -0.101 4.223 4.320 0.006 0.000 0.208 576 K C 2.221 178.714 176.600 -0.180 0.000 1.048 576 K CA 1.091 57.331 56.287 -0.078 0.000 0.929 576 K CB -1.248 31.236 32.500 -0.026 0.000 0.713 576 K HN 0.185 nan 8.250 nan 0.000 0.439 577 I N 0.623 121.101 120.570 -0.153 0.000 2.286 577 I HA -0.226 3.947 4.170 0.006 0.000 0.248 577 I C 2.981 178.945 176.117 -0.255 0.000 1.115 577 I CA 1.079 62.247 61.300 -0.220 0.000 1.392 577 I CB -0.263 37.671 38.000 -0.111 0.000 1.065 577 I HN 0.432 nan 8.210 nan 0.000 0.418 578 A N 0.769 123.444 122.820 -0.242 0.000 1.898 578 A HA -0.209 4.114 4.320 0.006 0.000 0.216 578 A C 2.456 179.907 177.584 -0.222 0.000 1.181 578 A CA 1.996 53.833 52.037 -0.333 0.000 0.620 578 A CB -1.007 17.831 19.000 -0.271 0.000 0.819 578 A HN 0.437 nan 8.150 nan 0.000 0.442 579 E N 0.245 120.348 120.200 -0.160 0.000 2.085 579 E HA -0.160 4.193 4.350 0.006 0.000 0.194 579 E C 1.838 178.346 176.600 -0.154 0.000 0.994 579 E CA 1.468 57.790 56.400 -0.130 0.000 0.801 579 E CB -0.849 28.789 29.700 -0.103 0.000 0.743 579 E HN 0.696 nan 8.360 nan 0.000 0.453 580 I N 0.672 121.117 120.570 -0.208 0.000 2.142 580 I HA -0.202 3.971 4.170 0.006 0.000 0.240 580 I C 3.244 179.257 176.117 -0.174 0.000 1.078 580 I CA 2.238 63.407 61.300 -0.219 0.000 1.343 580 I CB -0.357 37.444 38.000 -0.331 0.000 1.046 580 I HN 0.442 nan 8.210 nan 0.000 0.405 581 K N 1.035 121.320 120.400 -0.192 0.000 2.283 581 K HA -0.045 4.279 4.320 0.006 0.000 0.202 581 K C 2.330 178.848 176.600 -0.137 0.000 1.048 581 K CA 1.411 57.599 56.287 -0.165 0.000 0.948 581 K CB -1.522 30.857 32.500 -0.202 0.000 0.742 581 K HN 0.503 nan 8.250 nan 0.000 0.458 582 R N 1.839 122.255 120.500 -0.139 0.000 2.357 582 R HA 0.007 4.350 4.340 0.006 0.000 0.202 582 R C 2.185 178.438 176.300 -0.077 0.000 1.047 582 R CA 1.467 57.505 56.100 -0.104 0.000 1.034 582 R CB -0.941 29.301 30.300 -0.097 0.000 0.875 582 R HN 0.729 nan 8.270 nan 0.000 0.473 583 K N -0.386 119.966 120.400 -0.080 0.000 2.439 583 K HA -0.008 4.315 4.320 0.006 0.000 0.197 583 K C 1.714 178.284 176.600 -0.050 0.000 1.041 583 K CA 1.392 57.642 56.287 -0.061 0.000 0.970 583 K CB 0.380 32.842 32.500 -0.064 0.000 0.773 583 K HN 0.483 nan 8.250 nan 0.000 0.479 584 K N -0.046 120.322 120.400 -0.053 0.000 2.582 584 K HA 0.161 4.484 4.320 0.006 0.000 0.204 584 K C -0.266 176.310 176.600 -0.040 0.000 1.221 584 K CA 0.492 56.754 56.287 -0.042 0.000 1.048 584 K CB -0.065 32.411 32.500 -0.040 0.000 1.011 584 K HN 0.296 nan 8.250 nan 0.000 0.597 585 N N 1.519 120.191 118.700 -0.046 0.000 4.036 585 N HA 0.414 5.158 4.740 0.006 0.000 0.178 585 N C -3.301 172.181 175.510 -0.047 0.000 1.378 585 N CA -0.664 52.362 53.050 -0.040 0.000 0.851 585 N CB 0.365 38.829 38.487 -0.039 0.000 1.714 585 N HN 0.022 nan 8.380 nan 0.000 0.771 586 P HA 0.421 nan 4.420 nan 0.000 0.263 586 P C -0.131 177.157 177.300 -0.021 0.000 1.195 586 P CA 1.228 64.308 63.100 -0.034 0.000 0.762 586 P CB 0.356 32.045 31.700 -0.018 0.000 0.799 587 D N 0.000 120.379 120.400 -0.036 0.000 6.856 587 D HA 0.000 4.643 4.640 0.006 0.000 0.175 587 D CA 0.000 53.998 54.000 -0.004 0.000 0.868 587 D CB 0.000 40.840 40.800 0.066 0.000 0.688 587 D HN 0.000 nan 8.370 nan 0.000 0.683