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 3ks9_1_A DATA FIRST_RESID 35 DATA SEQUENCE QRSVARMDGD VIIGALFSVH HQPPAEKVPE RKcGEIREQY GIQRVEAMFH DATA SEQUENCE TLDKINADPV LLPNITLGSE IRDScWHSSV ALEQSIEFIR DSLXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXK PIAGVIGPGS SSVAIQVQNL LQLFDIPQIA DATA SEQUENCE YSATSIDLSD KTLYKYFLRV VPSDTLQARA MLDIVKRYNW TYVSAVHTEG DATA SEQUENCE NYGESGMDAF KELAAQEGLS IAHSDKIYSN AGEKSFDRLL RKLRERLPKA DATA SEQUENCE RVVVCFCEGM TVRGLLSAMR RLGVVGEFSL IGSDGWADRD EVIEGYEVEA DATA SEQUENCE NGGITIKLQS PEVRSFDDYF LKLRLDTNTR NPWFPEFWQH RFQcRLPGXX DATA SEQUENCE XXXPNFKRIc TGNESLEENY VQDSKMGFVI NAIYAMAHGL QNMHHALcPG DATA SEQUENCE HVGLcDAMKP IDGSKLLDFL IKSSFIGVSG EEVWFDEKGD APGRYDIMNL DATA SEQUENCE QYTEXXRYDY VHVGTWHEGV LNIDDYKI 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 35 Q HA 0.000 nan 4.340 nan 0.000 0.214 35 Q C 0.000 176.020 176.000 0.033 0.000 1.003 35 Q CA 0.000 55.813 55.803 0.017 0.000 1.022 35 Q CB 0.000 28.747 28.738 0.015 0.000 1.108 36 R N 1.234 121.763 120.500 0.049 0.000 2.590 36 R HA 0.467 4.805 4.340 -0.003 0.000 0.274 36 R C -0.132 176.228 176.300 0.100 0.000 1.061 36 R CA 0.598 56.759 56.100 0.102 0.000 1.081 36 R CB 0.538 30.912 30.300 0.122 0.000 0.984 36 R HN 0.454 nan 8.270 nan 0.000 0.448 37 S N 1.303 117.075 115.700 0.121 0.000 2.573 37 S HA 0.161 4.629 4.470 -0.003 0.000 0.277 37 S C -0.563 174.006 174.600 -0.051 0.000 1.346 37 S CA -0.501 57.648 58.200 -0.084 0.000 1.034 37 S CB 1.089 64.026 63.200 -0.439 0.000 0.879 37 S HN 0.365 nan 8.310 nan 0.000 0.528 38 V N 1.154 120.947 119.914 -0.203 0.000 2.733 38 V HA 0.634 4.753 4.120 -0.003 0.000 0.306 38 V C -0.183 175.841 176.094 -0.117 0.000 1.084 38 V CA -1.002 61.271 62.300 -0.046 0.000 0.905 38 V CB 1.644 33.488 31.823 0.036 0.000 1.010 38 V HN 0.981 nan 8.190 nan 0.000 0.424 39 A N 5.452 128.288 122.820 0.027 0.000 2.276 39 A HA 0.832 5.150 4.320 -0.003 0.000 0.300 39 A C 0.032 177.783 177.584 0.279 0.000 1.235 39 A CA -0.399 51.755 52.037 0.195 0.000 0.867 39 A CB 0.398 19.609 19.000 0.351 0.000 1.137 39 A HN 0.846 nan 8.150 nan 0.000 0.527 40 R N 1.505 122.204 120.500 0.331 0.000 2.807 40 R HA 0.751 5.090 4.340 -0.003 0.000 0.276 40 R C -0.959 175.541 176.300 0.333 0.000 0.979 40 R CA -0.616 55.645 56.100 0.267 0.000 0.928 40 R CB 2.312 32.696 30.300 0.141 0.000 1.191 40 R HN 0.808 nan 8.270 nan 0.000 0.471 41 M N 1.822 121.581 119.600 0.264 0.000 2.277 41 M HA 0.253 4.731 4.480 -0.003 0.000 0.282 41 M C -1.846 174.519 176.300 0.109 0.000 1.074 41 M CA -0.724 54.691 55.300 0.192 0.000 0.954 41 M CB 2.276 35.049 32.600 0.288 0.000 1.672 41 M HN 0.506 nan 8.290 nan 0.000 0.471 42 D N 2.252 122.689 120.400 0.062 0.000 2.283 42 D HA 0.840 5.478 4.640 -0.003 0.000 0.248 42 D C -0.246 176.069 176.300 0.024 0.000 1.072 42 D CA 0.678 54.700 54.000 0.038 0.000 0.929 42 D CB 1.717 42.531 40.800 0.023 0.000 1.182 42 D HN 0.857 nan 8.370 nan 0.000 0.433 43 G N 1.317 110.123 108.800 0.012 0.000 2.488 43 G HA2 0.110 4.068 3.960 -0.003 0.000 0.301 43 G HA3 0.110 4.068 3.960 -0.003 0.000 0.301 43 G C 0.008 174.901 174.900 -0.011 0.000 1.339 43 G CA -0.451 44.647 45.100 -0.004 0.000 0.803 43 G HN 0.362 nan 8.290 nan 0.000 0.482 44 D N -1.137 119.249 120.400 -0.023 0.000 2.144 44 D HA 0.001 4.639 4.640 -0.003 0.000 0.199 44 D C 1.007 177.291 176.300 -0.027 0.000 0.984 44 D CA 1.455 55.440 54.000 -0.026 0.000 0.834 44 D CB 0.272 41.050 40.800 -0.037 0.000 0.955 44 D HN 0.148 nan 8.370 nan 0.000 0.465 45 V N 1.973 121.866 119.914 -0.036 0.000 2.531 45 V HA 0.227 4.345 4.120 -0.003 0.000 0.301 45 V C -0.308 175.764 176.094 -0.037 0.000 1.034 45 V CA -0.827 61.449 62.300 -0.039 0.000 0.865 45 V CB 2.682 34.473 31.823 -0.053 0.000 0.995 45 V HN -0.088 nan 8.190 nan 0.000 0.424 46 I N 5.718 126.268 120.570 -0.034 0.000 2.321 46 I HA 0.423 4.591 4.170 -0.003 0.000 0.291 46 I C -0.249 175.830 176.117 -0.064 0.000 0.998 46 I CA -0.666 60.616 61.300 -0.031 0.000 1.227 46 I CB 1.446 39.440 38.000 -0.011 0.000 1.368 46 I HN 0.321 nan 8.210 nan 0.000 0.466 47 I N 5.401 125.932 120.570 -0.064 0.000 2.321 47 I HA 0.369 4.538 4.170 -0.003 0.000 0.291 47 I C 0.960 177.002 176.117 -0.125 0.000 0.998 47 I CA -0.354 60.886 61.300 -0.100 0.000 1.227 47 I CB 0.862 38.817 38.000 -0.075 0.000 1.368 47 I HN 0.558 nan 8.210 nan 0.000 0.466 48 G N 4.448 113.088 108.800 -0.267 0.000 2.539 48 G HA2 0.633 4.592 3.960 -0.003 0.000 0.258 48 G HA3 0.633 4.592 3.960 -0.003 0.000 0.258 48 G C -0.682 174.076 174.900 -0.237 0.000 1.202 48 G CA -0.252 44.611 45.100 -0.395 0.000 0.851 48 G HN 0.840 nan 8.290 nan 0.000 0.556 49 A N 0.508 123.298 122.820 -0.050 0.000 2.549 49 A HA 0.710 5.029 4.320 -0.003 0.000 0.297 49 A C -1.094 176.406 177.584 -0.139 0.000 1.061 49 A CA -0.572 51.334 52.037 -0.218 0.000 0.690 49 A CB 1.371 20.135 19.000 -0.394 0.000 1.287 49 A HN 0.684 nan 8.150 nan 0.000 0.402 50 L N 1.986 122.993 121.223 -0.361 0.000 2.342 50 L HA 0.651 4.989 4.340 -0.003 0.000 0.276 50 L C -1.479 175.175 176.870 -0.360 0.000 0.997 50 L CA -0.155 54.564 54.840 -0.201 0.000 0.838 50 L CB 1.200 43.254 42.059 -0.008 0.000 1.224 50 L HN 0.660 nan 8.230 nan 0.000 0.416 51 F N 0.172 120.203 119.950 0.135 0.000 2.579 51 F HA 0.340 4.865 4.527 -0.003 0.000 0.324 51 F C 0.799 176.647 175.800 0.080 0.000 1.058 51 F CA -1.027 57.048 58.000 0.125 0.000 0.944 51 F CB 2.071 41.082 39.000 0.019 0.000 1.245 51 F HN 0.174 nan 8.300 nan 0.000 0.477 52 S N 1.148 117.080 115.700 0.387 0.000 3.869 52 S HA 0.232 4.701 4.470 -0.003 0.000 0.241 52 S C 0.960 175.564 174.600 0.007 0.000 1.363 52 S CA -0.367 57.990 58.200 0.262 0.000 0.894 52 S CB -0.582 62.896 63.200 0.464 0.000 1.519 52 S HN 0.470 nan 8.310 nan 0.000 0.470 53 V N 3.285 123.102 119.914 -0.161 0.000 2.515 53 V HA -0.043 4.075 4.120 -0.003 0.000 0.250 53 V C 0.660 176.394 176.094 -0.599 0.000 1.058 53 V CA 1.469 63.472 62.300 -0.496 0.000 1.064 53 V CB -0.802 30.381 31.823 -1.066 0.000 0.675 53 V HN 0.726 nan 8.190 nan 0.000 0.461 54 H N -2.372 116.582 119.070 -0.194 0.000 2.731 54 H HA 0.545 5.099 4.556 -0.003 0.000 0.368 54 H C 0.066 175.327 175.328 -0.111 0.000 1.168 54 H CA -0.925 55.046 56.048 -0.128 0.000 1.181 54 H CB 0.702 30.437 29.762 -0.044 0.000 1.743 54 H HN 0.124 nan 8.280 nan 0.000 0.547 55 H N 0.820 119.941 119.070 0.085 0.000 2.801 55 H HA -0.006 4.548 4.556 -0.003 0.000 0.377 55 H C 0.277 175.664 175.328 0.099 0.000 1.304 55 H CA 0.009 56.080 56.048 0.038 0.000 1.451 55 H CB 0.795 30.544 29.762 -0.023 0.000 1.474 55 H HN 0.681 nan 8.280 nan 0.000 0.620 56 Q N 1.285 121.250 119.800 0.274 0.000 2.454 56 Q HA 0.229 4.567 4.340 -0.003 0.000 0.247 56 Q C -2.581 173.466 176.000 0.079 0.000 1.028 56 Q CA -1.768 54.162 55.803 0.212 0.000 0.910 56 Q CB -0.376 28.561 28.738 0.332 0.000 1.276 56 Q HN 0.220 nan 8.270 nan 0.000 0.489 57 P HA 0.051 nan 4.420 nan 0.000 0.262 57 P C -2.356 174.926 177.300 -0.030 0.000 1.182 57 P CA -0.533 62.514 63.100 -0.088 0.000 0.761 57 P CB -0.167 31.399 31.700 -0.224 0.000 0.795 58 P HA -0.068 nan 4.420 nan 0.000 0.267 58 P C 0.829 178.125 177.300 -0.006 0.000 1.200 58 P CA 0.264 63.361 63.100 -0.005 0.000 0.772 58 P CB 0.387 32.082 31.700 -0.008 0.000 0.855 59 A N 3.766 126.590 122.820 0.007 0.000 1.944 59 A HA -0.301 4.017 4.320 -0.003 0.000 0.222 59 A C 1.899 179.486 177.584 0.005 0.000 1.237 59 A CA 2.378 54.423 52.037 0.013 0.000 0.668 59 A CB -1.220 17.789 19.000 0.015 0.000 0.830 59 A HN 0.716 nan 8.150 nan 0.000 0.471 60 E N -0.046 120.153 120.200 -0.002 0.000 2.208 60 E HA -0.162 4.186 4.350 -0.003 0.000 0.193 60 E C 1.225 177.819 176.600 -0.011 0.000 0.988 60 E CA 1.333 57.731 56.400 -0.004 0.000 0.828 60 E CB -0.396 29.302 29.700 -0.004 0.000 0.763 60 E HN 0.667 nan 8.360 nan 0.000 0.478 61 K N 1.165 121.554 120.400 -0.020 0.000 2.444 61 K HA 0.128 4.446 4.320 -0.003 0.000 0.193 61 K C 2.077 178.647 176.600 -0.051 0.000 1.024 61 K CA 0.235 56.503 56.287 -0.032 0.000 1.077 61 K CB 0.392 32.870 32.500 -0.036 0.000 0.833 61 K HN -0.001 nan 8.250 nan 0.000 0.517 62 V N 2.216 122.101 119.914 -0.048 0.000 2.255 62 V HA -0.195 3.924 4.120 -0.003 0.000 0.247 62 V C -0.757 175.311 176.094 -0.043 0.000 1.051 62 V CA 1.889 64.148 62.300 -0.069 0.000 1.018 62 V CB -1.286 30.529 31.823 -0.012 0.000 0.641 62 V HN 0.206 nan 8.190 nan 0.000 0.445 63 P HA -0.035 nan 4.420 nan 0.000 0.218 63 P C 1.427 178.722 177.300 -0.007 0.000 1.149 63 P CA 1.917 65.017 63.100 -0.000 0.000 0.817 63 P CB -0.048 31.655 31.700 0.005 0.000 0.785 64 E N 0.178 120.367 120.200 -0.017 0.000 2.427 64 E HA -0.036 4.313 4.350 -0.003 0.000 0.196 64 E C 0.919 177.503 176.600 -0.027 0.000 1.028 64 E CA 0.159 56.549 56.400 -0.017 0.000 0.864 64 E CB -1.012 28.678 29.700 -0.016 0.000 0.813 64 E HN 0.212 nan 8.360 nan 0.000 0.514 65 R N -0.880 119.591 120.500 -0.049 0.000 3.422 65 R HA -0.159 4.179 4.340 -0.003 0.000 0.267 65 R C 0.062 176.324 176.300 -0.064 0.000 1.074 65 R CA 1.113 57.170 56.100 -0.072 0.000 0.718 65 R CB -1.902 28.378 30.300 -0.034 0.000 1.157 65 R HN 0.463 nan 8.270 nan 0.000 0.440 66 K N 0.938 121.299 120.400 -0.064 0.000 2.211 66 K HA 0.287 4.605 4.320 -0.003 0.000 0.275 66 K C 0.099 176.657 176.600 -0.070 0.000 1.024 66 K CA -0.592 55.660 56.287 -0.059 0.000 0.887 66 K CB 0.856 33.332 32.500 -0.041 0.000 1.084 66 K HN 0.179 nan 8.250 nan 0.000 0.463 67 c N 2.810 121.359 118.600 -0.086 0.000 2.396 67 c HA 0.490 5.058 4.570 -0.003 0.000 0.359 67 c C 1.474 175.554 174.090 -0.017 0.000 1.307 67 c CA -0.631 55.664 56.329 -0.057 0.000 2.392 67 c CB 0.677 43.146 42.510 -0.069 0.000 2.245 67 c HN 1.046 nan 8.230 nan 0.000 0.615 68 G N -0.037 108.806 108.800 0.072 0.000 2.546 68 G HA2 0.435 4.394 3.960 -0.003 0.000 0.239 68 G HA3 0.435 4.394 3.960 -0.003 0.000 0.239 68 G C -0.364 174.642 174.900 0.176 0.000 1.476 68 G CA -0.340 44.826 45.100 0.110 0.000 1.064 68 G HN 0.898 nan 8.290 nan 0.000 0.561 69 E N -1.058 119.256 120.200 0.190 0.000 2.373 69 E HA 0.333 4.681 4.350 -0.003 0.000 0.263 69 E C -0.072 176.611 176.600 0.138 0.000 1.073 69 E CA -0.726 55.770 56.400 0.160 0.000 0.894 69 E CB 1.462 31.192 29.700 0.050 0.000 1.008 69 E HN 0.333 nan 8.360 nan 0.000 0.420 70 I N 1.147 121.707 120.570 -0.016 0.000 2.872 70 I HA -0.036 4.133 4.170 -0.003 0.000 0.291 70 I C -0.024 175.943 176.117 -0.251 0.000 1.216 70 I CA 0.353 61.492 61.300 -0.269 0.000 1.424 70 I CB 0.256 38.144 38.000 -0.187 0.000 1.351 70 I HN 0.519 nan 8.210 nan 0.000 0.592 71 R N 5.885 126.227 120.500 -0.264 0.000 2.599 71 R HA 0.244 4.583 4.340 -0.003 0.000 0.295 71 R C 0.065 176.312 176.300 -0.089 0.000 0.963 71 R CA -0.639 55.340 56.100 -0.201 0.000 0.883 71 R CB 1.935 32.019 30.300 -0.361 0.000 1.171 71 R HN 0.693 nan 8.270 nan 0.000 0.450 72 E N 1.699 121.914 120.200 0.025 0.000 2.038 72 E HA -0.136 4.212 4.350 -0.003 0.000 0.190 72 E C 0.887 177.447 176.600 -0.067 0.000 0.967 72 E CA 0.852 57.268 56.400 0.028 0.000 0.816 72 E CB 0.358 30.204 29.700 0.243 0.000 0.784 72 E HN 0.471 nan 8.360 nan 0.000 0.456 73 Q N -0.429 119.360 119.800 -0.019 0.000 2.079 73 Q HA -0.123 4.215 4.340 -0.003 0.000 0.200 73 Q C 1.513 177.438 176.000 -0.125 0.000 0.974 73 Q CA 1.525 57.279 55.803 -0.080 0.000 0.840 73 Q CB -0.167 28.562 28.738 -0.015 0.000 0.898 73 Q HN 0.385 nan 8.270 nan 0.000 0.430 74 Y N -1.245 118.939 120.300 -0.194 0.000 2.511 74 Y HA 0.245 4.793 4.550 -0.003 0.000 0.279 74 Y C 1.519 177.334 175.900 -0.141 0.000 1.157 74 Y CA 0.569 58.581 58.100 -0.147 0.000 1.300 74 Y CB 0.350 38.709 38.460 -0.169 0.000 1.052 74 Y HN 0.135 nan 8.280 nan 0.000 0.529 75 G N -0.961 107.787 108.800 -0.086 0.000 2.477 75 G HA2 0.067 4.026 3.960 -0.003 0.000 0.197 75 G HA3 0.067 4.026 3.960 -0.003 0.000 0.197 75 G C 1.214 175.978 174.900 -0.226 0.000 1.860 75 G CA 0.060 45.066 45.100 -0.158 0.000 0.714 75 G HN -0.042 nan 8.290 nan 0.000 0.782 76 I N 1.531 121.972 120.570 -0.215 0.000 2.208 76 I HA -0.188 3.980 4.170 -0.003 0.000 0.245 76 I C 2.827 178.900 176.117 -0.073 0.000 1.097 76 I CA 1.427 62.633 61.300 -0.156 0.000 1.363 76 I CB -1.116 36.619 38.000 -0.443 0.000 1.051 76 I HN 0.373 nan 8.210 nan 0.000 0.413 77 Q N 0.124 119.806 119.800 -0.197 0.000 2.135 77 Q HA -0.202 4.136 4.340 -0.003 0.000 0.204 77 Q C 2.409 178.237 176.000 -0.286 0.000 0.981 77 Q CA 1.464 57.124 55.803 -0.238 0.000 0.856 77 Q CB -0.093 28.400 28.738 -0.408 0.000 0.902 77 Q HN 0.528 nan 8.270 nan 0.000 0.425 78 R N -0.278 119.917 120.500 -0.508 0.000 2.073 78 R HA -0.071 4.267 4.340 -0.003 0.000 0.229 78 R C 2.392 178.182 176.300 -0.850 0.000 1.120 78 R CA 1.135 56.700 56.100 -0.892 0.000 0.967 78 R CB -0.409 29.067 30.300 -1.373 0.000 0.862 78 R HN 0.078 nan 8.270 nan 0.000 0.436 79 V N 1.842 121.441 119.914 -0.524 0.000 2.282 79 V HA -0.265 3.854 4.120 -0.003 0.000 0.249 79 V C 2.278 178.382 176.094 0.016 0.000 1.057 79 V CA 1.865 64.094 62.300 -0.118 0.000 1.032 79 V CB -0.426 31.500 31.823 0.172 0.000 0.645 79 V HN 0.297 nan 8.190 nan 0.000 0.447 80 E N 0.058 120.399 120.200 0.235 0.000 2.106 80 E HA -0.135 4.213 4.350 -0.003 0.000 0.192 80 E C 2.365 179.272 176.600 0.512 0.000 0.984 80 E CA 1.413 58.140 56.400 0.544 0.000 0.806 80 E CB -0.515 29.639 29.700 0.756 0.000 0.750 80 E HN 0.588 nan 8.360 nan 0.000 0.458 81 A N 1.222 124.243 122.820 0.335 0.000 1.933 81 A HA -0.174 4.145 4.320 -0.003 0.000 0.218 81 A C 2.251 179.897 177.584 0.103 0.000 1.175 81 A CA 1.756 53.932 52.037 0.232 0.000 0.628 81 A CB -0.511 18.379 19.000 -0.185 0.000 0.814 81 A HN 0.260 nan 8.150 nan 0.000 0.444 82 M N -1.509 118.091 119.600 0.001 0.000 2.086 82 M HA -0.095 4.383 4.480 -0.003 0.000 0.261 82 M C 1.923 178.250 176.300 0.045 0.000 1.067 82 M CA 1.862 57.167 55.300 0.009 0.000 1.116 82 M CB -0.327 32.306 32.600 0.055 0.000 1.348 82 M HN 0.444 nan 8.290 nan 0.000 0.407 83 F N -0.950 119.068 119.950 0.113 0.000 2.069 83 F HA -0.323 4.202 4.527 -0.002 0.000 0.298 83 F C 2.569 178.360 175.800 -0.014 0.000 1.113 83 F CA 1.653 59.699 58.000 0.076 0.000 1.214 83 F CB -0.616 38.465 39.000 0.136 0.000 0.978 83 F HN 0.334 nan 8.300 nan 0.000 0.474 84 H N -0.194 118.865 119.070 -0.019 0.000 2.389 84 H HA -0.107 4.447 4.556 -0.003 0.000 0.299 84 H C 2.116 177.360 175.328 -0.140 0.000 1.081 84 H CA 2.051 57.898 56.048 -0.334 0.000 1.345 84 H CB -0.474 28.779 29.762 -0.847 0.000 1.393 84 H HN 0.039 nan 8.280 nan 0.000 0.520 85 T N 0.608 115.103 114.554 -0.099 0.000 2.777 85 T HA -0.073 4.275 4.350 -0.003 0.000 0.266 85 T C 2.263 176.825 174.700 -0.229 0.000 1.040 85 T CA 1.238 63.240 62.100 -0.163 0.000 1.141 85 T CB -0.240 68.569 68.868 -0.098 0.000 0.868 85 T HN 0.228 nan 8.240 nan 0.000 0.444 86 L N 0.942 122.084 121.223 -0.135 0.000 2.046 86 L HA -0.132 4.206 4.340 -0.003 0.000 0.208 86 L C 2.473 179.274 176.870 -0.114 0.000 1.077 86 L CA 1.164 55.934 54.840 -0.116 0.000 0.747 86 L CB -0.629 41.421 42.059 -0.015 0.000 0.896 86 L HN 0.155 nan 8.230 nan 0.000 0.432 87 D N 0.241 120.578 120.400 -0.104 0.000 2.117 87 D HA -0.168 4.470 4.640 -0.003 0.000 0.197 87 D C 2.220 178.426 176.300 -0.157 0.000 0.987 87 D CA 1.192 55.125 54.000 -0.112 0.000 0.829 87 D CB -0.032 40.710 40.800 -0.097 0.000 0.961 87 D HN 0.262 nan 8.370 nan 0.000 0.460 88 K N 0.078 120.333 120.400 -0.243 0.000 2.057 88 K HA -0.023 4.296 4.320 -0.003 0.000 0.206 88 K C 2.302 178.837 176.600 -0.107 0.000 1.050 88 K CA 0.562 56.742 56.287 -0.179 0.000 0.935 88 K CB -0.039 32.353 32.500 -0.179 0.000 0.715 88 K HN 0.156 nan 8.250 nan 0.000 0.439 89 I N 1.653 122.121 120.570 -0.171 0.000 2.226 89 I HA -0.290 3.879 4.170 -0.003 0.000 0.245 89 I C 1.788 177.833 176.117 -0.120 0.000 1.100 89 I CA 0.964 62.160 61.300 -0.172 0.000 1.374 89 I CB -0.319 37.491 38.000 -0.318 0.000 1.057 89 I HN 0.180 nan 8.210 nan 0.000 0.413 90 N N 1.208 119.841 118.700 -0.112 0.000 2.166 90 N HA -0.107 4.631 4.740 -0.003 0.000 0.186 90 N C 1.746 177.219 175.510 -0.061 0.000 1.019 90 N CA 1.559 54.559 53.050 -0.082 0.000 0.856 90 N CB -0.286 38.161 38.487 -0.067 0.000 0.993 90 N HN 0.338 nan 8.380 nan 0.000 0.426 91 A N 0.062 122.848 122.820 -0.056 0.000 2.206 91 A HA -0.037 4.281 4.320 -0.003 0.000 0.211 91 A C 0.575 178.144 177.584 -0.026 0.000 1.158 91 A CA 0.073 52.089 52.037 -0.036 0.000 0.761 91 A CB -0.052 18.930 19.000 -0.031 0.000 0.801 91 A HN 0.055 nan 8.150 nan 0.000 0.473 92 D N 0.379 120.761 120.400 -0.029 0.000 2.316 92 D HA 0.205 4.843 4.640 -0.003 0.000 0.245 92 D C -1.549 174.739 176.300 -0.019 0.000 1.171 92 D CA -1.993 52.000 54.000 -0.012 0.000 0.856 92 D CB 1.408 42.211 40.800 0.004 0.000 1.090 92 D HN 0.096 nan 8.370 nan 0.000 0.476 93 P HA -0.069 nan 4.420 nan 0.000 0.229 93 P C 1.179 178.476 177.300 -0.005 0.000 1.160 93 P CA 0.300 63.395 63.100 -0.010 0.000 0.777 93 P CB 0.606 32.306 31.700 -0.001 0.000 0.814 94 V N -0.728 119.188 119.914 0.004 0.000 2.825 94 V HA 0.027 4.145 4.120 -0.003 0.000 0.246 94 V C 1.295 177.390 176.094 0.001 0.000 1.068 94 V CA 0.471 62.781 62.300 0.017 0.000 1.088 94 V CB -0.490 31.355 31.823 0.038 0.000 0.733 94 V HN 0.023 nan 8.190 nan 0.000 0.468 95 L N 0.767 121.970 121.223 -0.034 0.000 2.296 95 L HA 0.551 4.889 4.340 -0.003 0.000 0.286 95 L C -0.026 176.762 176.870 -0.137 0.000 1.023 95 L CA -0.467 54.307 54.840 -0.110 0.000 0.812 95 L CB 0.750 42.717 42.059 -0.153 0.000 1.223 95 L HN 0.200 nan 8.230 nan 0.000 0.421 96 L N 6.998 128.116 121.223 -0.174 0.000 3.795 96 L HA -0.199 4.139 4.340 -0.003 0.000 0.489 96 L C -1.322 175.462 176.870 -0.143 0.000 1.259 96 L CA -0.205 54.520 54.840 -0.192 0.000 0.765 96 L CB -0.858 41.079 42.059 -0.203 0.000 1.519 96 L HN 0.617 nan 8.230 nan 0.000 0.842 97 P HA -0.167 nan 4.420 nan 0.000 0.218 97 P C 0.638 177.891 177.300 -0.079 0.000 1.148 97 P CA 1.764 64.820 63.100 -0.073 0.000 0.822 97 P CB 0.095 31.770 31.700 -0.042 0.000 0.784 98 N N -1.510 117.124 118.700 -0.111 0.000 2.170 98 N HA 0.250 4.989 4.740 -0.003 0.000 0.222 98 N C -0.068 175.379 175.510 -0.104 0.000 1.218 98 N CA -0.144 52.852 53.050 -0.090 0.000 0.889 98 N CB 0.549 38.994 38.487 -0.070 0.000 1.083 98 N HN 0.110 nan 8.380 nan 0.000 0.520 99 I N 1.251 121.741 120.570 -0.134 0.000 2.439 99 I HA 0.210 4.378 4.170 -0.003 0.000 0.285 99 I C -0.096 175.958 176.117 -0.105 0.000 1.021 99 I CA -0.828 60.398 61.300 -0.123 0.000 1.091 99 I CB 1.673 39.573 38.000 -0.166 0.000 1.242 99 I HN 0.010 nan 8.210 nan 0.000 0.439 100 T N 4.790 119.297 114.554 -0.077 0.000 2.909 100 T HA 0.656 5.004 4.350 -0.003 0.000 0.289 100 T C -0.298 174.362 174.700 -0.066 0.000 1.005 100 T CA -0.713 61.347 62.100 -0.068 0.000 1.084 100 T CB 1.268 70.109 68.868 -0.046 0.000 0.975 100 T HN 0.310 nan 8.240 nan 0.000 0.509 101 L N 2.220 123.402 121.223 -0.069 0.000 2.309 101 L HA 0.691 5.029 4.340 -0.003 0.000 0.282 101 L C 0.939 177.793 176.870 -0.025 0.000 1.036 101 L CA -0.821 53.982 54.840 -0.061 0.000 0.806 101 L CB 1.447 43.451 42.059 -0.092 0.000 1.220 101 L HN 1.001 nan 8.230 nan 0.000 0.429 102 G N 1.032 109.826 108.800 -0.010 0.000 2.820 102 G HA2 0.726 4.684 3.960 -0.003 0.000 0.291 102 G HA3 0.726 4.684 3.960 -0.003 0.000 0.291 102 G C -1.026 173.896 174.900 0.036 0.000 1.323 102 G CA -0.385 44.733 45.100 0.030 0.000 1.055 102 G HN 0.591 nan 8.290 nan 0.000 0.520 103 S N -1.662 114.086 115.700 0.079 0.000 2.564 103 S HA 0.668 5.136 4.470 -0.003 0.000 0.274 103 S C -1.202 173.458 174.600 0.100 0.000 1.124 103 S CA -0.762 57.477 58.200 0.066 0.000 0.869 103 S CB 2.446 65.672 63.200 0.045 0.000 1.105 103 S HN 0.717 nan 8.310 nan 0.000 0.472 104 E N 1.944 122.205 120.200 0.103 0.000 2.373 104 E HA 0.459 4.807 4.350 -0.003 0.000 0.251 104 E C -1.534 175.221 176.600 0.258 0.000 0.923 104 E CA -0.538 55.975 56.400 0.188 0.000 0.798 104 E CB 0.739 30.580 29.700 0.235 0.000 1.303 104 E HN 0.729 nan 8.360 nan 0.000 0.412 105 I N 4.419 125.123 120.570 0.223 0.000 2.312 105 I HA 0.426 4.594 4.170 -0.003 0.000 0.290 105 I C 0.268 176.606 176.117 0.369 0.000 1.008 105 I CA -0.500 60.952 61.300 0.253 0.000 1.226 105 I CB 1.193 39.324 38.000 0.219 0.000 1.371 105 I HN 0.318 nan 8.210 nan 0.000 0.468 106 R N 3.117 123.784 120.500 0.279 0.000 2.873 106 R HA 0.404 4.742 4.340 -0.003 0.000 0.264 106 R C -1.026 175.376 176.300 0.170 0.000 1.026 106 R CA -1.023 55.216 56.100 0.231 0.000 1.002 106 R CB 1.659 31.916 30.300 -0.070 0.000 1.174 106 R HN 0.428 nan 8.270 nan 0.000 0.488 107 D N 0.058 120.560 120.400 0.170 0.000 2.232 107 D HA 0.057 4.695 4.640 -0.003 0.000 0.242 107 D C 0.613 176.958 176.300 0.074 0.000 1.093 107 D CA -0.103 53.932 54.000 0.058 0.000 0.845 107 D CB 1.519 42.370 40.800 0.084 0.000 1.124 107 D HN 0.523 nan 8.370 nan 0.000 0.467 108 S N 1.515 117.266 115.700 0.085 0.000 2.501 108 S HA -0.051 4.417 4.470 -0.003 0.000 0.220 108 S C 1.336 176.022 174.600 0.142 0.000 0.997 108 S CA 0.131 58.386 58.200 0.091 0.000 0.919 108 S CB -0.632 62.619 63.200 0.085 0.000 0.778 108 S HN 0.668 nan 8.310 nan 0.000 0.523 109 c N 1.293 119.995 118.600 0.170 0.000 4.092 109 c HA -0.167 4.401 4.570 -0.003 0.000 0.297 109 c C 0.755 175.056 174.090 0.352 0.000 1.475 109 c CA 0.509 56.970 56.329 0.219 0.000 2.043 109 c CB -3.088 39.517 42.510 0.158 0.000 1.289 109 c HN 0.887 nan 8.230 nan 0.000 0.755 110 W N -0.212 121.145 121.300 0.096 0.000 6.170 110 W HA -0.205 4.453 4.660 -0.003 0.000 0.394 110 W C 0.183 176.789 176.519 0.145 0.000 1.480 110 W CA 1.900 59.304 57.345 0.098 0.000 1.027 110 W CB -1.108 28.391 29.460 0.064 0.000 2.638 110 W HN 0.847 nan 8.180 nan 0.000 1.547 111 H N -0.204 118.888 119.070 0.038 0.000 2.947 111 H HA 0.163 4.717 4.556 -0.003 0.000 0.354 111 H C 0.815 176.122 175.328 -0.036 0.000 1.085 111 H CA 0.378 56.435 56.048 0.015 0.000 1.253 111 H CB 1.807 31.612 29.762 0.072 0.000 1.757 111 H HN -0.207 nan 8.280 nan 0.000 0.523 112 S N 2.040 117.534 115.700 -0.344 0.000 2.370 112 S HA -0.165 4.303 4.470 -0.003 0.000 0.226 112 S C 2.038 176.622 174.600 -0.027 0.000 1.033 112 S CA 1.693 59.779 58.200 -0.188 0.000 1.011 112 S CB 0.095 63.157 63.200 -0.229 0.000 0.852 112 S HN 0.577 nan 8.310 nan 0.000 0.457 113 S N 0.479 116.242 115.700 0.105 0.000 2.356 113 S HA -0.070 4.398 4.470 -0.003 0.000 0.223 113 S C 1.956 176.641 174.600 0.141 0.000 1.032 113 S CA 1.156 59.462 58.200 0.177 0.000 1.005 113 S CB -0.267 63.104 63.200 0.284 0.000 0.867 113 S HN 0.338 nan 8.310 nan 0.000 0.449 114 V N 1.769 121.802 119.914 0.198 0.000 2.358 114 V HA -0.133 3.985 4.120 -0.003 0.000 0.246 114 V C 2.613 178.736 176.094 0.048 0.000 1.047 114 V CA 1.631 63.989 62.300 0.098 0.000 1.035 114 V CB -1.186 30.697 31.823 0.101 0.000 0.658 114 V HN 0.531 nan 8.190 nan 0.000 0.452 115 A N -0.170 122.678 122.820 0.046 0.000 1.940 115 A HA -0.215 4.103 4.320 -0.003 0.000 0.219 115 A C 2.172 179.749 177.584 -0.011 0.000 1.176 115 A CA 2.180 54.219 52.037 0.003 0.000 0.631 115 A CB -0.552 18.436 19.000 -0.019 0.000 0.814 115 A HN 0.448 nan 8.150 nan 0.000 0.446 116 L N 0.107 121.332 121.223 0.003 0.000 2.027 116 L HA -0.123 4.216 4.340 -0.003 0.000 0.206 116 L C 2.367 179.229 176.870 -0.013 0.000 1.074 116 L CA 2.597 57.439 54.840 0.004 0.000 0.745 116 L CB -0.662 41.405 42.059 0.014 0.000 0.898 116 L HN 0.620 nan 8.230 nan 0.000 0.433 117 E N -1.043 119.151 120.200 -0.009 0.000 2.070 117 E HA -0.294 4.054 4.350 -0.003 0.000 0.197 117 E C 1.933 178.486 176.600 -0.078 0.000 1.004 117 E CA 1.633 58.017 56.400 -0.026 0.000 0.805 117 E CB -0.091 29.606 29.700 -0.006 0.000 0.744 117 E HN 0.583 nan 8.360 nan 0.000 0.451 118 Q N 0.075 119.809 119.800 -0.110 0.000 2.172 118 Q HA -0.039 4.299 4.340 -0.003 0.000 0.200 118 Q C 2.345 178.089 176.000 -0.428 0.000 0.964 118 Q CA 1.073 56.729 55.803 -0.245 0.000 0.855 118 Q CB 0.004 28.611 28.738 -0.219 0.000 0.918 118 Q HN 0.212 nan 8.270 nan 0.000 0.444 119 S N 0.959 116.524 115.700 -0.225 0.000 2.383 119 S HA -0.040 4.428 4.470 -0.003 0.000 0.227 119 S C 2.050 176.610 174.600 -0.066 0.000 1.026 119 S CA 0.585 58.741 58.200 -0.073 0.000 0.981 119 S CB -0.138 63.109 63.200 0.078 0.000 0.818 119 S HN 0.283 nan 8.310 nan 0.000 0.472 120 I N 1.824 122.342 120.570 -0.087 0.000 2.208 120 I HA -0.188 3.981 4.170 -0.003 0.000 0.245 120 I C 2.473 178.519 176.117 -0.119 0.000 1.097 120 I CA 1.078 62.322 61.300 -0.093 0.000 1.363 120 I CB -0.297 37.673 38.000 -0.050 0.000 1.051 120 I HN 0.188 nan 8.210 nan 0.000 0.413 121 E N 0.399 120.503 120.200 -0.160 0.000 2.118 121 E HA -0.212 4.137 4.350 -0.003 0.000 0.195 121 E C 2.140 178.678 176.600 -0.103 0.000 0.992 121 E CA 1.356 57.665 56.400 -0.153 0.000 0.804 121 E CB -0.347 29.238 29.700 -0.191 0.000 0.741 121 E HN 0.413 nan 8.360 nan 0.000 0.458 122 F N 0.689 120.586 119.950 -0.088 0.000 2.126 122 F HA -0.147 4.378 4.527 -0.003 0.000 0.299 122 F C 2.229 177.931 175.800 -0.163 0.000 1.096 122 F CA 1.002 58.939 58.000 -0.105 0.000 1.255 122 F CB -0.574 38.360 39.000 -0.110 0.000 0.997 122 F HN 0.074 nan 8.300 nan 0.000 0.479 123 I N -2.515 118.016 120.570 -0.065 0.000 3.956 123 I HA 0.243 4.412 4.170 -0.003 0.000 0.333 123 I C 1.894 177.879 176.117 -0.220 0.000 1.302 123 I CA 0.209 61.330 61.300 -0.298 0.000 1.122 123 I CB -0.687 36.791 38.000 -0.870 0.000 1.013 123 I HN -0.080 nan 8.210 nan 0.000 0.405 124 R N 1.966 122.398 120.500 -0.113 0.000 2.070 124 R HA -0.180 4.158 4.340 -0.003 0.000 0.233 124 R C 2.130 178.411 176.300 -0.033 0.000 1.137 124 R CA 2.596 58.657 56.100 -0.066 0.000 0.945 124 R CB -0.981 29.293 30.300 -0.044 0.000 0.845 124 R HN 0.522 nan 8.270 nan 0.000 0.430 125 D N -0.206 120.182 120.400 -0.020 0.000 2.104 125 D HA -0.154 4.484 4.640 -0.003 0.000 0.194 125 D C 2.031 178.333 176.300 0.003 0.000 0.994 125 D CA 1.895 55.893 54.000 -0.003 0.000 0.830 125 D CB -1.028 39.774 40.800 0.004 0.000 0.959 125 D HN 0.641 nan 8.370 nan 0.000 0.452 126 S N -1.575 114.121 115.700 -0.006 0.000 2.584 126 S HA 0.414 4.883 4.470 -0.003 0.000 0.240 126 S C 0.855 175.489 174.600 0.057 0.000 0.975 126 S CA 0.947 59.160 58.200 0.021 0.000 0.949 126 S CB -0.344 62.863 63.200 0.012 0.000 0.761 126 S HN 0.516 nan 8.310 nan 0.000 0.536 155 P HA 0.231 nan 4.420 nan 0.000 0.271 155 P C -0.111 177.171 177.300 -0.031 0.000 1.218 155 P CA -0.509 62.585 63.100 -0.010 0.000 0.780 155 P CB 0.381 32.077 31.700 -0.007 0.000 0.901 156 I N -1.615 118.916 120.570 -0.064 0.000 2.575 156 I HA 0.401 4.569 4.170 -0.003 0.000 0.285 156 I C 1.154 177.204 176.117 -0.112 0.000 1.085 156 I CA -0.530 60.696 61.300 -0.123 0.000 1.403 156 I CB 0.910 38.743 38.000 -0.278 0.000 1.409 156 I HN 0.332 nan 8.210 nan 0.000 0.557 157 A N 4.317 127.079 122.820 -0.097 0.000 1.970 157 A HA 0.534 4.852 4.320 -0.003 0.000 0.216 157 A C 1.168 178.708 177.584 -0.073 0.000 1.170 157 A CA 1.006 53.004 52.037 -0.064 0.000 0.645 157 A CB -0.610 18.361 19.000 -0.049 0.000 0.816 157 A HN 1.077 nan 8.150 nan 0.000 0.447 158 G N -2.677 106.049 108.800 -0.124 0.000 2.559 158 G HA2 0.487 4.445 3.960 -0.003 0.000 0.291 158 G HA3 0.487 4.445 3.960 -0.003 0.000 0.291 158 G C -1.803 172.967 174.900 -0.217 0.000 1.424 158 G CA -0.148 44.875 45.100 -0.129 0.000 0.786 158 G HN 0.398 nan 8.290 nan 0.000 0.485 159 V N 1.093 120.890 119.914 -0.194 0.000 2.656 159 V HA 0.487 4.605 4.120 -0.003 0.000 0.307 159 V C -0.455 175.564 176.094 -0.124 0.000 1.051 159 V CA -0.863 61.296 62.300 -0.236 0.000 0.893 159 V CB 1.745 33.417 31.823 -0.252 0.000 0.999 159 V HN 0.614 nan 8.190 nan 0.000 0.426 160 I N 4.087 124.596 120.570 -0.102 0.000 2.342 160 I HA 0.744 4.913 4.170 -0.003 0.000 0.291 160 I C 0.838 176.937 176.117 -0.029 0.000 1.010 160 I CA 0.592 61.891 61.300 -0.003 0.000 1.308 160 I CB 0.391 38.437 38.000 0.077 0.000 1.400 160 I HN 0.939 nan 8.210 nan 0.000 0.488 161 G N 8.488 117.272 108.800 -0.027 0.000 2.526 161 G HA2 -0.077 3.881 3.960 -0.003 0.000 0.250 161 G HA3 -0.077 3.881 3.960 -0.003 0.000 0.250 161 G C -3.121 171.706 174.900 -0.122 0.000 1.289 161 G CA -0.876 44.135 45.100 -0.149 0.000 0.947 161 G HN 0.458 nan 8.290 nan 0.000 0.517 162 P HA 0.351 nan 4.420 nan 0.000 0.289 162 P C 1.292 178.437 177.300 -0.259 0.000 1.299 162 P CA 0.791 63.820 63.100 -0.119 0.000 0.766 162 P CB 0.344 31.974 31.700 -0.117 0.000 1.226 163 G N -0.457 108.267 108.800 -0.127 0.000 2.394 163 G HA2 -0.068 3.890 3.960 -0.003 0.000 0.214 163 G HA3 -0.068 3.890 3.960 -0.003 0.000 0.214 163 G C 0.728 175.491 174.900 -0.229 0.000 1.176 163 G CA 0.813 45.891 45.100 -0.037 0.000 0.786 163 G HN 0.721 nan 8.290 nan 0.000 0.533 164 S N -0.615 114.719 115.700 -0.610 0.000 2.617 164 S HA 0.495 4.963 4.470 -0.003 0.000 0.283 164 S C 1.254 175.655 174.600 -0.332 0.000 1.189 164 S CA 0.356 58.265 58.200 -0.486 0.000 1.036 164 S CB 2.017 64.688 63.200 -0.883 0.000 1.014 164 S HN 0.029 nan 8.310 nan 0.000 0.522 165 S N 2.140 117.712 115.700 -0.213 0.000 2.368 165 S HA -0.127 4.341 4.470 -0.003 0.000 0.225 165 S C 2.277 176.716 174.600 -0.269 0.000 1.030 165 S CA 1.621 59.680 58.200 -0.235 0.000 0.999 165 S CB -0.754 62.343 63.200 -0.172 0.000 0.844 165 S HN 0.984 nan 8.310 nan 0.000 0.459 166 S N 1.414 116.979 115.700 -0.225 0.000 2.368 166 S HA -0.058 4.410 4.470 -0.003 0.000 0.225 166 S C 1.876 176.338 174.600 -0.229 0.000 1.030 166 S CA 1.219 59.298 58.200 -0.203 0.000 0.999 166 S CB -0.741 62.366 63.200 -0.155 0.000 0.844 166 S HN 0.293 nan 8.310 nan 0.000 0.459 167 V N 2.514 122.257 119.914 -0.285 0.000 2.453 167 V HA -0.009 4.110 4.120 -0.003 0.000 0.247 167 V C 3.141 179.106 176.094 -0.214 0.000 1.048 167 V CA 1.412 63.552 62.300 -0.266 0.000 1.049 167 V CB -1.478 30.128 31.823 -0.362 0.000 0.672 167 V HN 0.660 nan 8.190 nan 0.000 0.457 168 A N 0.045 122.717 122.820 -0.247 0.000 1.933 168 A HA -0.180 4.138 4.320 -0.003 0.000 0.218 168 A C 2.184 179.624 177.584 -0.240 0.000 1.175 168 A CA 1.851 53.766 52.037 -0.202 0.000 0.628 168 A CB -0.527 18.342 19.000 -0.218 0.000 0.814 168 A HN 0.509 nan 8.150 nan 0.000 0.444 169 I N -0.628 119.748 120.570 -0.324 0.000 2.179 169 I HA -0.273 3.895 4.170 -0.003 0.000 0.242 169 I C 2.731 178.790 176.117 -0.098 0.000 1.088 169 I CA 1.175 62.279 61.300 -0.326 0.000 1.357 169 I CB -0.332 37.472 38.000 -0.328 0.000 1.051 169 I HN 0.319 nan 8.210 nan 0.000 0.409 170 Q N 0.285 120.033 119.800 -0.087 0.000 2.061 170 Q HA -0.172 4.166 4.340 -0.003 0.000 0.204 170 Q C 2.501 178.503 176.000 0.004 0.000 0.984 170 Q CA 1.512 57.296 55.803 -0.032 0.000 0.846 170 Q CB -0.748 27.955 28.738 -0.059 0.000 0.902 170 Q HN 0.397 nan 8.270 nan 0.000 0.421 171 V N 1.161 121.070 119.914 -0.008 0.000 2.343 171 V HA -0.271 3.847 4.120 -0.003 0.000 0.247 171 V C 2.467 178.609 176.094 0.081 0.000 1.051 171 V CA 2.021 64.344 62.300 0.038 0.000 1.036 171 V CB -0.597 31.246 31.823 0.032 0.000 0.654 171 V HN 0.347 nan 8.190 nan 0.000 0.451 172 Q N 1.026 120.874 119.800 0.081 0.000 2.124 172 Q HA -0.208 4.130 4.340 -0.003 0.000 0.202 172 Q C 1.810 177.912 176.000 0.170 0.000 0.977 172 Q CA 2.331 58.227 55.803 0.155 0.000 0.850 172 Q CB -0.728 28.110 28.738 0.167 0.000 0.901 172 Q HN 0.762 nan 8.270 nan 0.000 0.429 173 N N -0.809 117.979 118.700 0.147 0.000 2.223 173 N HA -0.147 4.592 4.740 -0.003 0.000 0.185 173 N C 1.396 176.966 175.510 0.100 0.000 1.016 173 N CA 0.946 54.069 53.050 0.121 0.000 0.863 173 N CB -0.076 38.470 38.487 0.098 0.000 0.983 173 N HN 0.229 nan 8.380 nan 0.000 0.429 174 L N 0.872 122.165 121.223 0.116 0.000 2.084 174 L HA 0.067 4.406 4.340 -0.003 0.000 0.202 174 L C 1.787 178.793 176.870 0.227 0.000 1.074 174 L CA 1.131 56.071 54.840 0.165 0.000 0.757 174 L CB -0.382 41.766 42.059 0.149 0.000 0.918 174 L HN 0.111 nan 8.230 nan 0.000 0.444 175 L N 0.004 121.329 121.223 0.170 0.000 2.079 175 L HA -0.252 4.086 4.340 -0.003 0.000 0.210 175 L C 2.713 179.614 176.870 0.053 0.000 1.081 175 L CA 1.814 56.740 54.840 0.143 0.000 0.752 175 L CB -0.843 41.271 42.059 0.092 0.000 0.896 175 L HN 0.562 nan 8.230 nan 0.000 0.433 176 Q N 0.294 120.106 119.800 0.020 0.000 2.291 176 Q HA -0.169 4.169 4.340 -0.003 0.000 0.205 176 Q C 2.071 177.940 176.000 -0.218 0.000 0.970 176 Q CA 1.262 56.981 55.803 -0.140 0.000 0.876 176 Q CB -0.334 28.467 28.738 0.104 0.000 0.935 176 Q HN 0.535 nan 8.270 nan 0.000 0.455 177 L N -0.576 120.575 121.223 -0.121 0.000 2.275 177 L HA -0.010 4.328 4.340 -0.003 0.000 0.215 177 L C 0.995 177.536 176.870 -0.548 0.000 1.119 177 L CA 0.752 55.406 54.840 -0.309 0.000 0.790 177 L CB -0.086 41.766 42.059 -0.344 0.000 0.919 177 L HN 0.183 nan 8.230 nan 0.000 0.443 178 F N -1.109 118.742 119.950 -0.165 0.000 2.639 178 F HA 0.151 4.677 4.527 -0.002 0.000 0.302 178 F C 0.203 175.853 175.800 -0.249 0.000 1.097 178 F CA -0.684 57.224 58.000 -0.153 0.000 1.294 178 F CB -0.077 38.869 39.000 -0.090 0.000 1.027 178 F HN -0.051 nan 8.300 nan 0.000 0.550 179 D N 1.407 121.569 120.400 -0.396 0.000 2.708 179 D HA -0.218 4.420 4.640 -0.003 0.000 0.236 179 D C -0.233 175.805 176.300 -0.437 0.000 1.146 179 D CA 0.783 54.317 54.000 -0.777 0.000 0.662 179 D CB -1.328 39.335 40.800 -0.229 0.000 1.059 179 D HN 0.287 nan 8.370 nan 0.000 0.428 180 I N 0.477 120.848 120.570 -0.332 0.000 2.307 180 I HA 0.241 4.409 4.170 -0.003 0.000 0.289 180 I C -2.050 174.099 176.117 0.053 0.000 1.021 180 I CA -1.957 59.299 61.300 -0.073 0.000 1.224 180 I CB 1.416 39.380 38.000 -0.060 0.000 1.376 180 I HN -0.312 nan 8.210 nan 0.000 0.470 181 P HA 0.058 nan 4.420 nan 0.000 0.271 181 P C -1.091 176.230 177.300 0.034 0.000 1.216 181 P CA -0.228 62.982 63.100 0.182 0.000 0.776 181 P CB 0.536 32.291 31.700 0.092 0.000 0.881 182 Q N 2.860 122.663 119.800 0.006 0.000 2.330 182 Q HA 0.523 4.862 4.340 -0.003 0.000 0.269 182 Q C -1.430 174.418 176.000 -0.252 0.000 1.022 182 Q CA -0.563 55.202 55.803 -0.064 0.000 0.796 182 Q CB 0.973 29.749 28.738 0.064 0.000 1.271 182 Q HN 0.379 nan 8.270 nan 0.000 0.450 183 I N 3.087 123.525 120.570 -0.221 0.000 2.382 183 I HA 0.551 4.719 4.170 -0.003 0.000 0.286 183 I C -0.231 175.758 176.117 -0.213 0.000 1.002 183 I CA -0.871 60.265 61.300 -0.273 0.000 1.135 183 I CB 1.639 39.586 38.000 -0.089 0.000 1.288 183 I HN 0.637 nan 8.210 nan 0.000 0.448 184 A N 5.197 127.793 122.820 -0.375 0.000 2.293 184 A HA 0.566 4.884 4.320 -0.003 0.000 0.302 184 A C -0.154 177.341 177.584 -0.148 0.000 1.119 184 A CA -0.281 51.585 52.037 -0.285 0.000 0.823 184 A CB 0.434 19.384 19.000 -0.083 0.000 1.097 184 A HN 0.790 nan 8.150 nan 0.000 0.491 185 Y N -0.829 119.509 120.300 0.064 0.000 2.430 185 Y HA 0.303 4.851 4.550 -0.003 0.000 0.248 185 Y C 1.196 177.054 175.900 -0.069 0.000 1.108 185 Y CA 0.356 58.498 58.100 0.070 0.000 1.264 185 Y CB -0.068 38.492 38.460 0.168 0.000 1.172 185 Y HN 0.564 nan 8.280 nan 0.000 0.520 186 S N -0.627 114.996 115.700 -0.128 0.000 2.820 186 S HA 0.577 5.045 4.470 -0.003 0.000 0.265 186 S C 0.520 175.087 174.600 -0.055 0.000 1.043 186 S CA -0.036 58.141 58.200 -0.040 0.000 1.245 186 S CB -0.364 62.952 63.200 0.193 0.000 1.187 186 S HN 0.407 nan 8.310 nan 0.000 0.673 187 A N 2.517 125.285 122.820 -0.087 0.000 2.376 187 A HA 0.563 4.882 4.320 -0.003 0.000 0.298 187 A C 1.102 178.690 177.584 0.007 0.000 1.271 187 A CA 0.212 52.226 52.037 -0.039 0.000 0.926 187 A CB -0.125 18.848 19.000 -0.045 0.000 1.141 187 A HN 0.620 nan 8.150 nan 0.000 0.539 188 T N -0.366 114.193 114.554 0.009 0.000 3.054 188 T HA 0.188 4.537 4.350 -0.003 0.000 0.255 188 T C 0.890 175.611 174.700 0.034 0.000 1.035 188 T CA 0.460 62.584 62.100 0.041 0.000 0.941 188 T CB -0.261 68.659 68.868 0.088 0.000 1.026 188 T HN 0.674 nan 8.240 nan 0.000 0.533 189 S N 0.716 116.402 115.700 -0.024 0.000 2.552 189 S HA 0.209 4.677 4.470 -0.003 0.000 0.289 189 S C 1.358 175.914 174.600 -0.073 0.000 1.304 189 S CA -0.594 57.575 58.200 -0.052 0.000 1.063 189 S CB -0.181 62.943 63.200 -0.127 0.000 0.848 189 S HN 0.405 nan 8.310 nan 0.000 0.499 190 I N 3.084 123.617 120.570 -0.061 0.000 2.493 190 I HA -0.114 4.054 4.170 -0.003 0.000 0.254 190 I C 1.599 177.686 176.117 -0.050 0.000 1.160 190 I CA 0.885 62.152 61.300 -0.056 0.000 1.445 190 I CB -0.311 37.638 38.000 -0.084 0.000 1.086 190 I HN 0.601 nan 8.210 nan 0.000 0.433 191 D N 1.034 121.392 120.400 -0.071 0.000 2.144 191 D HA -0.141 4.497 4.640 -0.003 0.000 0.199 191 D C 2.164 178.463 176.300 -0.000 0.000 0.984 191 D CA 1.183 55.173 54.000 -0.015 0.000 0.834 191 D CB -0.268 40.516 40.800 -0.026 0.000 0.955 191 D HN 0.299 nan 8.370 nan 0.000 0.465 192 L N 0.399 121.481 121.223 -0.235 0.000 2.456 192 L HA -0.050 4.288 4.340 -0.003 0.000 0.224 192 L C 1.901 178.762 176.870 -0.015 0.000 1.148 192 L CA 0.447 55.037 54.840 -0.417 0.000 0.825 192 L CB -0.110 41.421 42.059 -0.880 0.000 0.937 192 L HN -0.099 nan 8.230 nan 0.000 0.450 193 S N -1.394 114.341 115.700 0.058 0.000 2.522 193 S HA -0.078 4.390 4.470 -0.003 0.000 0.227 193 S C 0.723 175.395 174.600 0.119 0.000 0.986 193 S CA 0.222 58.486 58.200 0.106 0.000 0.929 193 S CB -0.303 62.935 63.200 0.063 0.000 0.769 193 S HN 0.327 nan 8.310 nan 0.000 0.529 194 D N 1.995 122.490 120.400 0.159 0.000 2.359 194 D HA 0.093 4.732 4.640 -0.003 0.000 0.250 194 D C 0.709 177.062 176.300 0.088 0.000 1.264 194 D CA -0.023 54.038 54.000 0.102 0.000 0.911 194 D CB 0.483 41.328 40.800 0.074 0.000 1.056 194 D HN -0.118 nan 8.370 nan 0.000 0.499 195 K N 1.614 122.045 120.400 0.051 0.000 2.432 195 K HA -0.039 4.279 4.320 -0.003 0.000 0.196 195 K C 1.801 178.385 176.600 -0.026 0.000 1.038 195 K CA 0.458 56.768 56.287 0.037 0.000 0.986 195 K CB -0.355 32.160 32.500 0.025 0.000 0.782 195 K HN 0.540 nan 8.250 nan 0.000 0.485 196 T N -1.529 112.988 114.554 -0.061 0.000 2.962 196 T HA -0.007 4.341 4.350 -0.003 0.000 0.270 196 T C 1.834 176.430 174.700 -0.174 0.000 1.088 196 T CA 0.775 62.819 62.100 -0.092 0.000 1.127 196 T CB -0.049 68.770 68.868 -0.081 0.000 0.883 196 T HN 0.099 nan 8.240 nan 0.000 0.493 197 L N -1.950 119.076 121.223 -0.328 0.000 2.500 197 L HA 0.350 4.688 4.340 -0.003 0.000 0.219 197 L C 0.278 176.723 176.870 -0.708 0.000 1.057 197 L CA 0.049 54.489 54.840 -0.667 0.000 0.854 197 L CB 0.463 41.832 42.059 -1.150 0.000 1.078 197 L HN 0.177 nan 8.230 nan 0.000 0.480 198 Y N -0.502 119.810 120.300 0.021 0.000 2.516 198 Y HA 0.248 4.797 4.550 -0.003 0.000 0.341 198 Y C 1.268 177.234 175.900 0.109 0.000 0.912 198 Y CA -1.080 57.055 58.100 0.059 0.000 1.167 198 Y CB 0.010 38.461 38.460 -0.015 0.000 1.195 198 Y HN -0.081 nan 8.280 nan 0.000 0.610 199 K N -0.065 120.436 120.400 0.167 0.000 2.074 199 K HA -0.215 4.103 4.320 -0.003 0.000 0.209 199 K C 0.369 176.960 176.600 -0.015 0.000 1.048 199 K CA 1.949 58.272 56.287 0.061 0.000 0.926 199 K CB -0.056 32.469 32.500 0.041 0.000 0.713 199 K HN 0.491 nan 8.250 nan 0.000 0.444 200 Y N -0.832 119.540 120.300 0.119 0.000 2.470 200 Y HA 0.151 4.700 4.550 -0.003 0.000 0.284 200 Y C -0.149 175.810 175.900 0.098 0.000 1.188 200 Y CA -0.454 57.696 58.100 0.083 0.000 1.269 200 Y CB 0.180 38.682 38.460 0.071 0.000 1.094 200 Y HN -0.017 nan 8.280 nan 0.000 0.518 201 F N 2.358 122.360 119.950 0.085 0.000 2.421 201 F HA 0.634 5.159 4.527 -0.003 0.000 0.337 201 F C -0.541 175.237 175.800 -0.037 0.000 1.105 201 F CA -1.372 56.643 58.000 0.026 0.000 1.049 201 F CB 0.611 39.627 39.000 0.026 0.000 1.139 201 F HN -0.119 nan 8.300 nan 0.000 0.479 202 L N 3.792 124.491 121.223 -0.874 0.000 2.502 202 L HA 0.809 5.147 4.340 -0.003 0.000 0.253 202 L C -1.707 174.673 176.870 -0.817 0.000 1.070 202 L CA -1.413 53.041 54.840 -0.643 0.000 0.871 202 L CB 2.488 44.219 42.059 -0.546 0.000 1.487 202 L HN 0.753 nan 8.230 nan 0.000 0.408 203 R N -0.452 119.907 120.500 -0.234 0.000 2.663 203 R HA 0.585 4.923 4.340 -0.003 0.000 0.267 203 R C -0.487 175.941 176.300 0.214 0.000 1.038 203 R CA -0.469 55.586 56.100 -0.076 0.000 0.886 203 R CB 1.709 31.959 30.300 -0.084 0.000 1.249 203 R HN 0.563 nan 8.270 nan 0.000 0.463 204 V N -1.625 118.395 119.914 0.178 0.000 3.621 204 V HA 0.256 4.374 4.120 -0.003 0.000 0.285 204 V C 0.454 176.607 176.094 0.098 0.000 1.346 204 V CA -0.117 62.274 62.300 0.152 0.000 1.104 204 V CB 0.690 32.681 31.823 0.281 0.000 0.913 204 V HN 0.396 nan 8.190 nan 0.000 0.432 205 V N 3.141 123.018 119.914 -0.063 0.000 2.547 205 V HA 0.602 4.720 4.120 -0.003 0.000 0.299 205 V C -2.311 173.700 176.094 -0.138 0.000 1.040 205 V CA -2.320 59.798 62.300 -0.304 0.000 0.913 205 V CB 2.369 33.844 31.823 -0.580 0.000 0.992 205 V HN 0.267 nan 8.190 nan 0.000 0.449 206 P HA 0.098 nan 4.420 nan 0.000 0.271 206 P C -0.376 176.943 177.300 0.031 0.000 1.218 206 P CA 0.191 63.270 63.100 -0.035 0.000 0.780 206 P CB 0.893 32.569 31.700 -0.040 0.000 0.901 207 S N 1.404 117.137 115.700 0.055 0.000 2.572 207 S HA 0.015 4.483 4.470 -0.003 0.000 0.279 207 S C 1.078 175.741 174.600 0.104 0.000 1.341 207 S CA -0.269 57.971 58.200 0.067 0.000 1.043 207 S CB -0.247 62.982 63.200 0.047 0.000 0.887 207 S HN 0.295 nan 8.310 nan 0.000 0.516 208 D N 2.728 123.192 120.400 0.106 0.000 2.311 208 D HA -0.079 4.559 4.640 -0.003 0.000 0.212 208 D C 1.742 178.089 176.300 0.078 0.000 0.972 208 D CA 1.143 55.230 54.000 0.146 0.000 0.887 208 D CB -0.482 40.429 40.800 0.185 0.000 0.915 208 D HN 0.695 nan 8.370 nan 0.000 0.497 209 T N 0.207 114.765 114.554 0.007 0.000 2.849 209 T HA -0.091 4.257 4.350 -0.003 0.000 0.270 209 T C 1.961 176.645 174.700 -0.027 0.000 1.066 209 T CA 0.571 62.652 62.100 -0.031 0.000 1.130 209 T CB -0.078 68.771 68.868 -0.032 0.000 0.864 209 T HN 0.163 nan 8.240 nan 0.000 0.481 210 L N 0.174 121.392 121.223 -0.009 0.000 2.240 210 L HA 0.001 4.339 4.340 -0.003 0.000 0.211 210 L C 2.857 179.482 176.870 -0.408 0.000 1.106 210 L CA 0.838 55.599 54.840 -0.132 0.000 0.793 210 L CB -0.515 41.574 42.059 0.050 0.000 0.927 210 L HN 0.324 nan 8.230 nan 0.000 0.446 211 Q N 0.324 119.936 119.800 -0.313 0.000 2.061 211 Q HA -0.221 4.117 4.340 -0.003 0.000 0.204 211 Q C 2.508 178.406 176.000 -0.170 0.000 0.984 211 Q CA 1.803 57.335 55.803 -0.452 0.000 0.846 211 Q CB -0.257 28.317 28.738 -0.273 0.000 0.902 211 Q HN 0.565 nan 8.270 nan 0.000 0.421 212 A N 1.287 124.160 122.820 0.088 0.000 1.908 212 A HA -0.258 4.060 4.320 -0.003 0.000 0.218 212 A C 2.069 179.706 177.584 0.089 0.000 1.181 212 A CA 1.850 54.002 52.037 0.193 0.000 0.627 212 A CB -0.498 18.563 19.000 0.103 0.000 0.818 212 A HN 0.177 nan 8.150 nan 0.000 0.445 213 R N 0.070 120.519 120.500 -0.085 0.000 2.073 213 R HA -0.019 4.319 4.340 -0.003 0.000 0.234 213 R C 2.184 178.374 176.300 -0.184 0.000 1.134 213 R CA 2.024 58.071 56.100 -0.089 0.000 0.952 213 R CB -0.874 29.387 30.300 -0.064 0.000 0.850 213 R HN 0.386 nan 8.270 nan 0.000 0.433 214 A N 0.275 122.722 122.820 -0.622 0.000 1.877 214 A HA -0.152 4.166 4.320 -0.003 0.000 0.216 214 A C 2.277 179.756 177.584 -0.175 0.000 1.186 214 A CA 1.863 53.463 52.037 -0.728 0.000 0.620 214 A CB -0.517 17.809 19.000 -1.123 0.000 0.822 214 A HN 0.425 nan 8.150 nan 0.000 0.443 215 M N -1.230 118.293 119.600 -0.129 0.000 2.108 215 M HA -0.135 4.343 4.480 -0.003 0.000 0.261 215 M C 2.146 178.578 176.300 0.220 0.000 1.066 215 M CA 1.499 56.806 55.300 0.012 0.000 1.107 215 M CB -0.435 32.128 32.600 -0.061 0.000 1.356 215 M HN 0.439 nan 8.290 nan 0.000 0.406 216 L N 0.673 122.099 121.223 0.339 0.000 2.083 216 L HA -0.195 4.144 4.340 -0.003 0.000 0.209 216 L C 1.662 178.654 176.870 0.204 0.000 1.083 216 L CA 1.986 57.017 54.840 0.317 0.000 0.752 216 L CB -0.791 41.306 42.059 0.064 0.000 0.899 216 L HN 0.198 nan 8.230 nan 0.000 0.433 217 D N -0.315 120.197 120.400 0.186 0.000 2.144 217 D HA -0.190 4.449 4.640 -0.003 0.000 0.199 217 D C 2.328 178.743 176.300 0.192 0.000 0.984 217 D CA 1.727 55.852 54.000 0.209 0.000 0.834 217 D CB -0.121 40.882 40.800 0.338 0.000 0.955 217 D HN 0.431 nan 8.370 nan 0.000 0.465 218 I N 0.369 121.065 120.570 0.209 0.000 2.179 218 I HA -0.247 3.921 4.170 -0.003 0.000 0.242 218 I C 2.430 178.754 176.117 0.344 0.000 1.088 218 I CA 0.639 62.091 61.300 0.253 0.000 1.357 218 I CB -0.210 37.924 38.000 0.223 0.000 1.051 218 I HN -0.108 nan 8.210 nan 0.000 0.409 219 V N 0.923 121.027 119.914 0.317 0.000 2.287 219 V HA -0.329 3.789 4.120 -0.003 0.000 0.248 219 V C 2.387 178.715 176.094 0.389 0.000 1.053 219 V CA 2.007 64.538 62.300 0.386 0.000 1.027 219 V CB -0.742 31.285 31.823 0.341 0.000 0.646 219 V HN 0.404 nan 8.190 nan 0.000 0.447 220 K N -0.396 120.150 120.400 0.244 0.000 2.148 220 K HA -0.157 4.162 4.320 -0.003 0.000 0.204 220 K C 2.365 179.011 176.600 0.075 0.000 1.050 220 K CA 1.113 57.495 56.287 0.158 0.000 0.942 220 K CB -0.247 32.317 32.500 0.107 0.000 0.724 220 K HN 0.307 nan 8.250 nan 0.000 0.446 221 R N 0.355 120.857 120.500 0.004 0.000 2.105 221 R HA -0.166 4.172 4.340 -0.003 0.000 0.239 221 R C 0.896 176.956 176.300 -0.400 0.000 1.135 221 R CA 1.588 57.536 56.100 -0.253 0.000 0.967 221 R CB -0.035 29.982 30.300 -0.471 0.000 0.861 221 R HN 0.277 nan 8.270 nan 0.000 0.442 222 Y N 0.447 120.834 120.300 0.145 0.000 2.524 222 Y HA 0.239 4.787 4.550 -0.003 0.000 0.266 222 Y C 0.140 175.962 175.900 -0.129 0.000 1.180 222 Y CA -0.467 57.672 58.100 0.065 0.000 1.244 222 Y CB 0.387 38.982 38.460 0.226 0.000 1.125 222 Y HN 0.120 nan 8.280 nan 0.000 0.524 223 N N -1.608 117.115 118.700 0.039 0.000 2.741 223 N HA -0.221 4.517 4.740 -0.003 0.000 0.250 223 N C -1.025 174.461 175.510 -0.039 0.000 1.115 223 N CA 0.727 53.763 53.050 -0.022 0.000 0.724 223 N CB -1.640 36.794 38.487 -0.088 0.000 1.090 223 N HN 0.483 nan 8.380 nan 0.000 0.558 224 W N 0.512 121.902 121.300 0.150 0.000 2.218 224 W HA 0.215 4.873 4.660 -0.003 0.000 0.326 224 W C 1.875 178.480 176.519 0.144 0.000 1.276 224 W CA 0.362 57.800 57.345 0.155 0.000 1.210 224 W CB 0.622 30.188 29.460 0.176 0.000 1.143 224 W HN 0.107 nan 8.180 nan 0.000 0.563 225 T N -1.195 113.615 114.554 0.425 0.000 3.040 225 T HA 0.137 4.486 4.350 -0.003 0.000 0.266 225 T C -0.861 174.071 174.700 0.387 0.000 1.005 225 T CA 0.036 62.319 62.100 0.305 0.000 0.906 225 T CB -0.190 68.790 68.868 0.187 0.000 1.082 225 T HN 0.248 nan 8.240 nan 0.000 0.531 226 Y N 2.208 122.669 120.300 0.269 0.000 2.307 226 Y HA 0.559 5.108 4.550 -0.003 0.000 0.323 226 Y C -1.128 174.871 175.900 0.165 0.000 1.100 226 Y CA -2.052 56.168 58.100 0.200 0.000 1.140 226 Y CB 1.699 40.275 38.460 0.194 0.000 1.159 226 Y HN 0.244 nan 8.280 nan 0.000 0.436 227 V N 1.184 121.075 119.914 -0.039 0.000 2.962 227 V HA 0.800 4.919 4.120 -0.003 0.000 0.313 227 V C -0.340 175.639 176.094 -0.191 0.000 1.099 227 V CA -0.784 61.449 62.300 -0.112 0.000 0.971 227 V CB 1.779 33.606 31.823 0.007 0.000 1.028 227 V HN 0.630 nan 8.190 nan 0.000 0.430 228 S N 1.311 116.909 115.700 -0.170 0.000 2.652 228 S HA 0.871 5.339 4.470 -0.003 0.000 0.270 228 S C 0.062 174.588 174.600 -0.123 0.000 1.243 228 S CA 0.029 58.147 58.200 -0.136 0.000 0.999 228 S CB 1.427 64.576 63.200 -0.084 0.000 0.973 228 S HN 1.702 nan 8.310 nan 0.000 0.544 229 A N 1.503 124.247 122.820 -0.125 0.000 2.414 229 A HA 0.661 4.979 4.320 -0.003 0.000 0.286 229 A C -1.211 176.301 177.584 -0.120 0.000 1.073 229 A CA -0.520 51.445 52.037 -0.119 0.000 0.727 229 A CB 0.866 19.839 19.000 -0.045 0.000 1.215 229 A HN 0.537 nan 8.150 nan 0.000 0.430 230 V N 5.173 125.028 119.914 -0.098 0.000 2.540 230 V HA 0.635 4.754 4.120 -0.003 0.000 0.302 230 V C -0.365 175.731 176.094 0.004 0.000 1.035 230 V CA -0.531 61.713 62.300 -0.092 0.000 0.873 230 V CB 1.704 33.469 31.823 -0.096 0.000 0.992 230 V HN 1.057 nan 8.190 nan 0.000 0.428 231 H N 0.924 119.946 119.070 -0.080 0.000 2.865 231 H HA 0.562 5.116 4.556 -0.003 0.000 0.372 231 H C -0.906 174.397 175.328 -0.041 0.000 1.173 231 H CA -0.755 55.273 56.048 -0.033 0.000 1.147 231 H CB 1.932 31.661 29.762 -0.055 0.000 1.805 231 H HN 0.451 nan 8.280 nan 0.000 0.553 232 T N 2.013 116.634 114.554 0.112 0.000 2.897 232 T HA 0.096 4.444 4.350 -0.003 0.000 0.294 232 T C 0.480 175.220 174.700 0.066 0.000 1.004 232 T CA -0.563 61.564 62.100 0.044 0.000 1.106 232 T CB 0.712 69.670 68.868 0.151 0.000 0.949 232 T HN 0.645 nan 8.240 nan 0.000 0.520 233 E N 1.720 121.841 120.200 -0.131 0.000 2.436 233 E HA 0.379 4.727 4.350 -0.003 0.000 0.262 233 E C 0.565 177.172 176.600 0.011 0.000 1.063 233 E CA -0.357 55.957 56.400 -0.143 0.000 0.944 233 E CB 0.058 29.519 29.700 -0.398 0.000 0.950 233 E HN 0.961 nan 8.360 nan 0.000 0.444 234 G N 2.133 110.945 108.800 0.020 0.000 2.479 234 G HA2 -0.209 3.750 3.960 -0.003 0.000 0.686 234 G HA3 -0.209 3.750 3.960 -0.003 0.000 0.686 234 G C -0.002 174.926 174.900 0.047 0.000 1.295 234 G CA -0.188 44.940 45.100 0.046 0.000 0.922 234 G HN 0.509 nan 8.290 nan 0.000 0.582 235 N N -1.052 117.675 118.700 0.045 0.000 2.223 235 N HA -0.093 4.645 4.740 -0.003 0.000 0.185 235 N C 1.768 177.301 175.510 0.038 0.000 1.016 235 N CA 1.961 55.021 53.050 0.016 0.000 0.863 235 N CB -0.358 38.133 38.487 0.006 0.000 0.983 235 N HN 0.599 nan 8.380 nan 0.000 0.429 236 Y N 1.033 121.334 120.300 0.001 0.000 2.109 236 Y HA -0.007 4.541 4.550 -0.003 0.000 0.285 236 Y C 2.388 178.321 175.900 0.055 0.000 1.131 236 Y CA 2.007 60.140 58.100 0.056 0.000 1.121 236 Y CB -0.749 37.780 38.460 0.115 0.000 0.987 236 Y HN -0.009 nan 8.280 nan 0.000 0.495 237 G N -0.388 108.462 108.800 0.084 0.000 2.402 237 G HA2 -0.185 3.773 3.960 -0.003 0.000 0.216 237 G HA3 -0.185 3.773 3.960 -0.003 0.000 0.216 237 G C 1.427 176.129 174.900 -0.329 0.000 1.162 237 G CA 0.937 46.048 45.100 0.018 0.000 0.777 237 G HN 0.524 nan 8.290 nan 0.000 0.539 238 E N 0.776 120.807 120.200 -0.281 0.000 2.046 238 E HA -0.090 4.258 4.350 -0.003 0.000 0.190 238 E C 2.965 179.262 176.600 -0.505 0.000 0.982 238 E CA 1.293 57.374 56.400 -0.531 0.000 0.800 238 E CB -0.100 29.464 29.700 -0.227 0.000 0.756 238 E HN 0.559 nan 8.360 nan 0.000 0.449 239 S N 0.596 116.063 115.700 -0.388 0.000 2.387 239 S HA -0.059 4.409 4.470 -0.003 0.000 0.226 239 S C 2.225 176.491 174.600 -0.558 0.000 1.026 239 S CA 0.846 58.824 58.200 -0.369 0.000 0.972 239 S CB -0.663 62.394 63.200 -0.239 0.000 0.814 239 S HN 0.307 nan 8.310 nan 0.000 0.477 240 G N 1.742 109.981 108.800 -0.936 0.000 2.446 240 G HA2 -0.209 3.750 3.960 -0.003 0.000 0.217 240 G HA3 -0.209 3.750 3.960 -0.003 0.000 0.217 240 G C 1.416 175.568 174.900 -1.246 0.000 1.168 240 G CA 1.356 45.416 45.100 -1.733 0.000 0.771 240 G HN 0.467 nan 8.290 nan 0.000 0.551 241 M N 0.926 119.956 119.600 -0.949 0.000 2.175 241 M HA 0.058 4.536 4.480 -0.003 0.000 0.264 241 M C 1.775 177.908 176.300 -0.278 0.000 1.063 241 M CA 1.314 56.335 55.300 -0.465 0.000 1.119 241 M CB -0.454 31.865 32.600 -0.469 0.000 1.377 241 M HN 0.067 nan 8.290 nan 0.000 0.415 242 D N 0.166 120.353 120.400 -0.354 0.000 2.123 242 D HA -0.114 4.524 4.640 -0.003 0.000 0.196 242 D C 1.959 178.162 176.300 -0.161 0.000 0.992 242 D CA 1.795 55.662 54.000 -0.221 0.000 0.833 242 D CB -0.354 40.312 40.800 -0.222 0.000 0.954 242 D HN 0.481 nan 8.370 nan 0.000 0.455 243 A N 0.162 122.863 122.820 -0.200 0.000 1.873 243 A HA -0.158 4.160 4.320 -0.003 0.000 0.215 243 A C 2.150 179.689 177.584 -0.075 0.000 1.186 243 A CA 1.051 53.005 52.037 -0.138 0.000 0.616 243 A CB -1.043 17.858 19.000 -0.166 0.000 0.823 243 A HN 0.267 nan 8.150 nan 0.000 0.442 244 F N 0.754 120.593 119.950 -0.186 0.000 2.095 244 F HA -0.193 4.332 4.527 -0.003 0.000 0.298 244 F C 2.169 177.923 175.800 -0.076 0.000 1.104 244 F CA 2.332 60.270 58.000 -0.104 0.000 1.232 244 F CB -0.165 38.789 39.000 -0.076 0.000 0.987 244 F HN 0.123 nan 8.300 nan 0.000 0.475 245 K N -0.021 120.386 120.400 0.012 0.000 2.097 245 K HA -0.219 4.099 4.320 -0.003 0.000 0.205 245 K C 2.143 178.663 176.600 -0.134 0.000 1.050 245 K CA 1.569 57.820 56.287 -0.060 0.000 0.938 245 K CB -0.334 32.176 32.500 0.017 0.000 0.718 245 K HN 0.424 nan 8.250 nan 0.000 0.442 246 E N 1.125 121.256 120.200 -0.116 0.000 2.058 246 E HA -0.206 4.142 4.350 -0.003 0.000 0.194 246 E C 1.918 178.442 176.600 -0.126 0.000 0.997 246 E CA 1.084 57.422 56.400 -0.102 0.000 0.801 246 E CB 0.005 29.654 29.700 -0.084 0.000 0.746 246 E HN 0.208 nan 8.360 nan 0.000 0.450 247 L N 0.387 121.507 121.223 -0.172 0.000 2.056 247 L HA -0.143 4.196 4.340 -0.003 0.000 0.207 247 L C 2.748 179.482 176.870 -0.226 0.000 1.078 247 L CA 0.989 55.722 54.840 -0.178 0.000 0.749 247 L CB -0.586 41.363 42.059 -0.184 0.000 0.901 247 L HN 0.209 nan 8.230 nan 0.000 0.433 248 A N 0.381 122.971 122.820 -0.383 0.000 1.892 248 A HA -0.246 4.072 4.320 -0.003 0.000 0.218 248 A C 2.519 180.015 177.584 -0.147 0.000 1.188 248 A CA 2.082 53.916 52.037 -0.338 0.000 0.631 248 A CB -0.795 17.922 19.000 -0.470 0.000 0.822 248 A HN 0.420 nan 8.150 nan 0.000 0.447 249 A N -1.135 121.616 122.820 -0.115 0.000 2.015 249 A HA -0.144 4.174 4.320 -0.003 0.000 0.219 249 A C 2.041 179.599 177.584 -0.043 0.000 1.163 249 A CA 1.521 53.525 52.037 -0.055 0.000 0.646 249 A CB -0.436 18.538 19.000 -0.044 0.000 0.806 249 A HN 0.670 nan 8.150 nan 0.000 0.448 250 Q N -0.757 119.009 119.800 -0.057 0.000 2.311 250 Q HA -0.046 4.292 4.340 -0.003 0.000 0.203 250 Q C 0.691 176.675 176.000 -0.028 0.000 0.954 250 Q CA 1.140 56.921 55.803 -0.038 0.000 0.885 250 Q CB 0.113 28.828 28.738 -0.039 0.000 0.963 250 Q HN 0.748 nan 8.270 nan 0.000 0.471 251 E N -1.225 118.952 120.200 -0.038 0.000 2.624 251 E HA 0.189 4.537 4.350 -0.003 0.000 0.210 251 E C 0.230 176.829 176.600 -0.003 0.000 0.997 251 E CA 0.170 56.558 56.400 -0.020 0.000 0.999 251 E CB 1.313 30.995 29.700 -0.029 0.000 1.040 251 E HN 0.360 nan 8.360 nan 0.000 0.469 252 G N 1.804 110.605 108.800 0.001 0.000 2.132 252 G HA2 -0.258 3.700 3.960 -0.003 0.000 0.234 252 G HA3 -0.258 3.700 3.960 -0.003 0.000 0.234 252 G C -0.193 174.736 174.900 0.049 0.000 0.989 252 G CA 0.075 45.190 45.100 0.024 0.000 0.676 252 G HN 0.209 nan 8.290 nan 0.000 0.522 253 L N 1.663 122.907 121.223 0.037 0.000 2.307 253 L HA 0.825 5.164 4.340 -0.003 0.000 0.282 253 L C 0.247 177.176 176.870 0.098 0.000 1.051 253 L CA -0.496 54.392 54.840 0.081 0.000 0.804 253 L CB 1.827 43.913 42.059 0.044 0.000 1.197 253 L HN 0.079 nan 8.230 nan 0.000 0.431 254 S N 5.265 121.076 115.700 0.185 0.000 2.525 254 S HA 0.620 5.088 4.470 -0.003 0.000 0.290 254 S C -0.422 174.306 174.600 0.214 0.000 1.152 254 S CA -0.582 57.754 58.200 0.226 0.000 1.072 254 S CB 1.146 64.544 63.200 0.330 0.000 1.027 254 S HN 0.396 nan 8.310 nan 0.000 0.500 255 I N 2.894 123.547 120.570 0.137 0.000 2.342 255 I HA 0.337 4.505 4.170 -0.003 0.000 0.291 255 I C 1.004 177.097 176.117 -0.041 0.000 1.010 255 I CA -0.379 60.944 61.300 0.038 0.000 1.308 255 I CB 0.343 38.371 38.000 0.046 0.000 1.400 255 I HN 0.748 nan 8.210 nan 0.000 0.488 256 A N 6.556 129.183 122.820 -0.322 0.000 3.325 256 A HA 0.012 4.331 4.320 -0.003 0.000 0.187 256 A C 0.389 177.937 177.584 -0.060 0.000 1.800 256 A CA 0.452 52.263 52.037 -0.377 0.000 0.766 256 A CB -0.590 17.927 19.000 -0.805 0.000 1.206 256 A HN 0.738 nan 8.150 nan 0.000 0.449 257 H N 0.204 119.198 119.070 -0.127 0.000 2.646 257 H HA 0.550 5.104 4.556 -0.003 0.000 0.325 257 H C -0.433 174.855 175.328 -0.066 0.000 1.075 257 H CA 0.529 56.537 56.048 -0.066 0.000 1.421 257 H CB 0.655 30.384 29.762 -0.056 0.000 1.461 257 H HN 0.326 nan 8.280 nan 0.000 0.525 258 S N 4.111 119.419 115.700 -0.652 0.000 2.473 258 S HA 0.385 4.853 4.470 -0.003 0.000 0.307 258 S C -1.422 172.781 174.600 -0.661 0.000 1.094 258 S CA -0.751 57.158 58.200 -0.485 0.000 1.070 258 S CB 0.628 63.707 63.200 -0.201 0.000 1.019 258 S HN 0.800 nan 8.310 nan 0.000 0.480 259 D N 2.104 122.236 120.400 -0.447 0.000 2.859 259 D HA 0.300 4.938 4.640 -0.003 0.000 0.223 259 D C -1.423 174.649 176.300 -0.380 0.000 1.218 259 D CA -0.435 53.362 54.000 -0.339 0.000 0.850 259 D CB 1.920 42.591 40.800 -0.215 0.000 1.656 259 D HN 0.516 nan 8.370 nan 0.000 0.484 260 K N 3.683 123.825 120.400 -0.430 0.000 2.307 260 K HA 0.420 4.738 4.320 -0.003 0.000 0.263 260 K C -0.895 175.410 176.600 -0.491 0.000 0.973 260 K CA -0.604 55.248 56.287 -0.725 0.000 0.846 260 K CB 0.776 32.916 32.500 -0.600 0.000 1.100 260 K HN 0.315 nan 8.250 nan 0.000 0.438 261 I N 5.112 125.405 120.570 -0.461 0.000 2.354 261 I HA 0.210 4.378 4.170 -0.003 0.000 0.292 261 I C -0.161 175.794 176.117 -0.270 0.000 0.989 261 I CA -0.868 60.245 61.300 -0.312 0.000 1.188 261 I CB 0.381 38.222 38.000 -0.264 0.000 1.342 261 I HN 0.561 nan 8.210 nan 0.000 0.457 262 Y N 3.480 123.687 120.300 -0.155 0.000 2.357 262 Y HA 0.029 4.577 4.550 -0.003 0.000 0.340 262 Y C 1.978 177.863 175.900 -0.025 0.000 1.260 262 Y CA 0.457 58.511 58.100 -0.075 0.000 1.425 262 Y CB 0.603 39.020 38.460 -0.071 0.000 1.326 262 Y HN 0.560 nan 8.280 nan 0.000 0.580 263 S N 0.867 116.662 115.700 0.157 0.000 2.402 263 S HA -0.168 4.300 4.470 -0.003 0.000 0.229 263 S C 1.380 176.059 174.600 0.132 0.000 1.021 263 S CA 1.392 59.665 58.200 0.123 0.000 0.974 263 S CB -0.315 62.943 63.200 0.098 0.000 0.800 263 S HN 0.785 nan 8.310 nan 0.000 0.484 264 N N 1.515 120.294 118.700 0.132 0.000 2.268 264 N HA 0.233 4.971 4.740 -0.003 0.000 0.204 264 N C -0.045 175.522 175.510 0.095 0.000 1.124 264 N CA 0.017 53.126 53.050 0.097 0.000 0.838 264 N CB -0.318 38.204 38.487 0.059 0.000 0.994 264 N HN 0.176 nan 8.380 nan 0.000 0.489 265 A N 0.197 123.085 122.820 0.113 0.000 2.520 265 A HA 0.558 4.877 4.320 -0.003 0.000 0.245 265 A C 0.941 178.622 177.584 0.161 0.000 1.072 265 A CA 0.044 52.098 52.037 0.029 0.000 0.761 265 A CB -0.271 18.585 19.000 -0.240 0.000 1.004 265 A HN 0.405 nan 8.150 nan 0.000 0.499 266 G N 0.628 109.481 108.800 0.089 0.000 2.588 266 G HA2 0.385 4.343 3.960 -0.003 0.000 0.281 266 G HA3 0.385 4.343 3.960 -0.003 0.000 0.281 266 G C 0.538 175.572 174.900 0.224 0.000 1.236 266 G CA -0.146 45.036 45.100 0.137 0.000 0.969 266 G HN 0.802 nan 8.290 nan 0.000 0.504 267 E N -0.243 120.058 120.200 0.167 0.000 2.118 267 E HA -0.156 4.192 4.350 -0.003 0.000 0.195 267 E C 2.296 178.971 176.600 0.124 0.000 0.992 267 E CA 0.908 57.402 56.400 0.157 0.000 0.804 267 E CB 0.022 29.763 29.700 0.069 0.000 0.741 267 E HN 0.240 nan 8.360 nan 0.000 0.458 268 K N 0.550 120.988 120.400 0.064 0.000 2.097 268 K HA -0.039 4.279 4.320 -0.003 0.000 0.206 268 K C 2.256 178.856 176.600 -0.001 0.000 1.049 268 K CA 0.764 57.066 56.287 0.025 0.000 0.933 268 K CB -0.399 32.104 32.500 0.004 0.000 0.717 268 K HN -0.030 nan 8.250 nan 0.000 0.442 269 S N 0.676 116.355 115.700 -0.035 0.000 2.368 269 S HA -0.014 4.454 4.470 -0.003 0.000 0.224 269 S C 1.883 176.359 174.600 -0.207 0.000 1.029 269 S CA 0.925 59.035 58.200 -0.150 0.000 0.988 269 S CB -0.293 62.758 63.200 -0.248 0.000 0.838 269 S HN 0.206 nan 8.310 nan 0.000 0.462 270 F N 2.103 122.028 119.950 -0.042 0.000 2.146 270 F HA -0.100 4.425 4.527 -0.003 0.000 0.298 270 F C 2.308 178.068 175.800 -0.067 0.000 1.096 270 F CA 0.941 58.902 58.000 -0.065 0.000 1.275 270 F CB -0.462 38.486 39.000 -0.086 0.000 1.008 270 F HN 0.092 nan 8.300 nan 0.000 0.480 271 D N -0.003 120.464 120.400 0.110 0.000 2.116 271 D HA -0.228 4.410 4.640 -0.003 0.000 0.193 271 D C 2.240 178.545 176.300 0.008 0.000 0.998 271 D CA 1.303 55.329 54.000 0.043 0.000 0.836 271 D CB -0.465 40.351 40.800 0.027 0.000 0.951 271 D HN 0.182 nan 8.370 nan 0.000 0.449 272 R N 0.127 120.617 120.500 -0.016 0.000 2.075 272 R HA -0.119 4.219 4.340 -0.003 0.000 0.232 272 R C 2.333 178.593 176.300 -0.067 0.000 1.126 272 R CA 0.778 56.852 56.100 -0.044 0.000 0.963 272 R CB -0.391 29.878 30.300 -0.051 0.000 0.858 272 R HN 0.165 nan 8.270 nan 0.000 0.435 273 L N 1.032 122.217 121.223 -0.063 0.000 2.012 273 L HA -0.154 4.184 4.340 -0.003 0.000 0.210 273 L C 2.086 178.913 176.870 -0.071 0.000 1.073 273 L CA 1.637 56.442 54.840 -0.057 0.000 0.748 273 L CB -0.786 41.236 42.059 -0.062 0.000 0.891 273 L HN 0.311 nan 8.230 nan 0.000 0.431 274 L N -0.109 121.093 121.223 -0.036 0.000 2.042 274 L HA -0.209 4.129 4.340 -0.003 0.000 0.210 274 L C 2.705 179.569 176.870 -0.009 0.000 1.076 274 L CA 1.775 56.596 54.840 -0.030 0.000 0.749 274 L CB -0.718 41.345 42.059 0.008 0.000 0.893 274 L HN 0.298 nan 8.230 nan 0.000 0.432 275 R N -0.604 119.880 120.500 -0.027 0.000 2.091 275 R HA -0.147 4.191 4.340 -0.003 0.000 0.238 275 R C 2.182 178.434 176.300 -0.080 0.000 1.136 275 R CA 1.437 57.519 56.100 -0.031 0.000 0.959 275 R CB -0.323 29.954 30.300 -0.038 0.000 0.856 275 R HN 0.317 nan 8.270 nan 0.000 0.437 276 K N 0.810 121.091 120.400 -0.198 0.000 2.097 276 K HA -0.089 4.229 4.320 -0.003 0.000 0.205 276 K C 2.180 178.595 176.600 -0.308 0.000 1.050 276 K CA 1.050 57.088 56.287 -0.415 0.000 0.938 276 K CB -0.313 31.602 32.500 -0.974 0.000 0.718 276 K HN 0.241 nan 8.250 nan 0.000 0.442 277 L N 0.436 121.559 121.223 -0.166 0.000 2.046 277 L HA -0.130 4.209 4.340 -0.003 0.000 0.208 277 L C 2.561 179.599 176.870 0.279 0.000 1.077 277 L CA 1.226 56.066 54.840 -0.000 0.000 0.747 277 L CB -0.344 41.561 42.059 -0.258 0.000 0.896 277 L HN 0.141 nan 8.230 nan 0.000 0.432 278 R N 0.013 120.687 120.500 0.290 0.000 2.148 278 R HA -0.139 4.199 4.340 -0.003 0.000 0.227 278 R C 2.040 178.404 176.300 0.107 0.000 1.103 278 R CA 0.890 57.144 56.100 0.255 0.000 0.983 278 R CB -0.177 30.222 30.300 0.166 0.000 0.874 278 R HN 0.438 nan 8.270 nan 0.000 0.451 279 E N 0.197 120.435 120.200 0.063 0.000 2.204 279 E HA -0.141 4.207 4.350 -0.003 0.000 0.195 279 E C 1.366 178.012 176.600 0.077 0.000 0.990 279 E CA 0.792 57.217 56.400 0.043 0.000 0.821 279 E CB 0.210 29.912 29.700 0.004 0.000 0.750 279 E HN 0.153 nan 8.360 nan 0.000 0.477 280 R N 0.073 120.639 120.500 0.109 0.000 2.334 280 R HA 0.189 4.527 4.340 -0.003 0.000 0.216 280 R C 0.371 176.765 176.300 0.157 0.000 0.905 280 R CA 0.019 56.211 56.100 0.153 0.000 1.064 280 R CB -0.131 30.246 30.300 0.128 0.000 1.046 280 R HN 0.154 nan 8.270 nan 0.000 0.508 281 L N 3.079 124.361 121.223 0.098 0.000 2.439 281 L HA 0.147 4.485 4.340 -0.003 0.000 0.269 281 L C -0.859 176.044 176.870 0.056 0.000 1.179 281 L CA -1.059 53.801 54.840 0.032 0.000 0.828 281 L CB 0.588 42.586 42.059 -0.102 0.000 1.106 281 L HN -0.085 nan 8.230 nan 0.000 0.467 282 P HA 0.073 nan 4.420 nan 0.000 0.267 282 P C 0.915 178.315 177.300 0.167 0.000 1.289 282 P CA 0.094 63.235 63.100 0.070 0.000 0.866 282 P CB 0.391 32.127 31.700 0.060 0.000 1.309 283 K N 1.168 121.700 120.400 0.219 0.000 2.280 283 K HA 0.023 4.341 4.320 -0.003 0.000 0.202 283 K C 0.888 177.768 176.600 0.467 0.000 1.047 283 K CA 1.163 57.660 56.287 0.349 0.000 0.942 283 K CB -0.263 32.444 32.500 0.346 0.000 0.739 283 K HN 0.068 nan 8.250 nan 0.000 0.457 284 A N 0.145 123.126 122.820 0.268 0.000 3.258 284 A HA 0.299 4.617 4.320 -0.003 0.000 0.318 284 A C 0.350 177.951 177.584 0.028 0.000 0.990 284 A CA -0.602 51.482 52.037 0.078 0.000 0.885 284 A CB 0.222 19.149 19.000 -0.122 0.000 1.090 284 A HN 0.162 nan 8.150 nan 0.000 0.479 285 R N -0.311 120.144 120.500 -0.074 0.000 2.148 285 R HA -0.028 4.310 4.340 -0.003 0.000 0.227 285 R C 0.174 176.413 176.300 -0.101 0.000 1.103 285 R CA 0.976 57.015 56.100 -0.102 0.000 0.983 285 R CB 0.045 30.258 30.300 -0.145 0.000 0.874 285 R HN 0.449 nan 8.270 nan 0.000 0.451 286 V N 2.053 121.724 119.914 -0.405 0.000 2.461 286 V HA 0.107 4.225 4.120 -0.003 0.000 0.275 286 V C -0.036 175.948 176.094 -0.183 0.000 1.047 286 V CA -0.137 61.932 62.300 -0.386 0.000 0.955 286 V CB 1.637 33.031 31.823 -0.715 0.000 0.988 286 V HN -0.129 nan 8.190 nan 0.000 0.471 287 V N 6.207 126.044 119.914 -0.127 0.000 2.350 287 V HA 0.326 4.444 4.120 -0.003 0.000 0.285 287 V C -0.034 175.968 176.094 -0.154 0.000 1.014 287 V CA -0.644 61.566 62.300 -0.150 0.000 0.831 287 V CB 1.716 33.405 31.823 -0.224 0.000 1.000 287 V HN 0.586 nan 8.190 nan 0.000 0.433 288 V N 4.308 124.101 119.914 -0.202 0.000 2.408 288 V HA 0.188 4.306 4.120 -0.003 0.000 0.267 288 V C 0.147 176.107 176.094 -0.222 0.000 1.047 288 V CA -0.175 61.950 62.300 -0.291 0.000 0.937 288 V CB 0.943 32.402 31.823 -0.607 0.000 0.999 288 V HN 1.002 nan 8.190 nan 0.000 0.472 289 C N 6.001 125.215 119.300 -0.143 0.000 2.258 289 C HA 0.402 4.860 4.460 -0.003 0.000 0.321 289 C C 0.182 175.141 174.990 -0.052 0.000 1.168 289 C CA -0.879 58.107 59.018 -0.053 0.000 1.531 289 C CB -0.806 26.948 27.740 0.022 0.000 2.095 289 C HN 0.804 nan 8.230 nan 0.000 0.449 290 F N 2.694 122.574 119.950 -0.116 0.000 2.499 290 F HA 0.396 4.921 4.527 -0.003 0.000 0.353 290 F C 0.425 176.229 175.800 0.006 0.000 1.196 290 F CA 0.122 58.047 58.000 -0.126 0.000 1.244 290 F CB -0.054 38.798 39.000 -0.247 0.000 1.577 290 F HN 0.574 nan 8.300 nan 0.000 0.614 291 C N 2.977 122.383 119.300 0.178 0.000 2.698 291 C HA 0.334 4.792 4.460 -0.003 0.000 0.309 291 C C -0.089 175.070 174.990 0.281 0.000 1.186 291 C CA -1.219 57.938 59.018 0.231 0.000 1.474 291 C CB 1.672 29.477 27.740 0.108 0.000 2.020 291 C HN 0.620 nan 8.230 nan 0.000 0.474 292 E N 0.866 121.205 120.200 0.231 0.000 2.404 292 E HA 0.209 4.557 4.350 -0.003 0.000 0.261 292 E C 1.120 177.738 176.600 0.030 0.000 1.074 292 E CA 0.279 56.730 56.400 0.086 0.000 0.917 292 E CB 0.789 30.521 29.700 0.054 0.000 0.965 292 E HN 0.916 nan 8.360 nan 0.000 0.433 293 G N 2.674 111.467 108.800 -0.012 0.000 2.422 293 G HA2 -0.276 3.682 3.960 -0.003 0.000 0.218 293 G HA3 -0.276 3.682 3.960 -0.003 0.000 0.218 293 G C 1.368 176.188 174.900 -0.134 0.000 1.146 293 G CA 0.910 45.968 45.100 -0.071 0.000 0.769 293 G HN 0.535 nan 8.290 nan 0.000 0.547 294 M N 1.053 120.606 119.600 -0.079 0.000 2.159 294 M HA -0.046 4.432 4.480 -0.003 0.000 0.263 294 M C 2.025 178.252 176.300 -0.122 0.000 1.063 294 M CA 2.303 57.547 55.300 -0.093 0.000 1.110 294 M CB -1.884 30.696 32.600 -0.033 0.000 1.374 294 M HN 0.060 nan 8.290 nan 0.000 0.411 295 T N 1.995 116.535 114.554 -0.023 0.000 2.708 295 T HA -0.077 4.272 4.350 -0.003 0.000 0.266 295 T C 2.119 176.768 174.700 -0.085 0.000 1.037 295 T CA 1.957 64.106 62.100 0.080 0.000 1.146 295 T CB -0.565 68.375 68.868 0.120 0.000 0.865 295 T HN 0.315 nan 8.240 nan 0.000 0.435 296 V N 1.456 121.245 119.914 -0.209 0.000 2.287 296 V HA -0.205 3.913 4.120 -0.003 0.000 0.248 296 V C 2.588 178.386 176.094 -0.493 0.000 1.053 296 V CA 1.967 64.023 62.300 -0.406 0.000 1.027 296 V CB -0.617 30.774 31.823 -0.719 0.000 0.646 296 V HN 0.367 nan 8.190 nan 0.000 0.447 297 R N 0.328 120.553 120.500 -0.458 0.000 2.105 297 R HA -0.137 4.201 4.340 -0.003 0.000 0.239 297 R C 2.318 178.255 176.300 -0.606 0.000 1.135 297 R CA 1.769 57.603 56.100 -0.443 0.000 0.967 297 R CB -0.745 29.388 30.300 -0.278 0.000 0.861 297 R HN 0.536 nan 8.270 nan 0.000 0.442 298 G N 0.982 109.289 108.800 -0.822 0.000 2.422 298 G HA2 -0.255 3.704 3.960 -0.003 0.000 0.218 298 G HA3 -0.255 3.704 3.960 -0.003 0.000 0.218 298 G C 1.265 175.502 174.900 -1.106 0.000 1.146 298 G CA 0.629 44.818 45.100 -1.519 0.000 0.769 298 G HN 0.308 nan 8.290 nan 0.000 0.547 299 L N 0.545 121.402 121.223 -0.610 0.000 2.027 299 L HA 0.118 4.456 4.340 -0.003 0.000 0.206 299 L C 2.727 179.387 176.870 -0.349 0.000 1.074 299 L CA 1.315 55.999 54.840 -0.260 0.000 0.745 299 L CB -0.488 41.476 42.059 -0.159 0.000 0.898 299 L HN 0.205 nan 8.230 nan 0.000 0.433 300 L N -1.387 119.550 121.223 -0.476 0.000 2.042 300 L HA -0.228 4.110 4.340 -0.003 0.000 0.210 300 L C 2.686 179.105 176.870 -0.752 0.000 1.076 300 L CA 1.514 56.033 54.840 -0.536 0.000 0.749 300 L CB -0.898 40.813 42.059 -0.580 0.000 0.893 300 L HN 0.321 nan 8.230 nan 0.000 0.432 301 S N -0.420 114.723 115.700 -0.929 0.000 2.356 301 S HA -0.178 4.290 4.470 -0.003 0.000 0.223 301 S C 2.170 176.561 174.600 -0.348 0.000 1.032 301 S CA 1.245 58.964 58.200 -0.801 0.000 1.005 301 S CB -0.133 62.729 63.200 -0.563 0.000 0.867 301 S HN 0.453 nan 8.310 nan 0.000 0.449 302 A N 1.359 124.023 122.820 -0.261 0.000 1.917 302 A HA -0.150 4.168 4.320 -0.003 0.000 0.219 302 A C 2.212 179.745 177.584 -0.084 0.000 1.182 302 A CA 1.935 53.909 52.037 -0.105 0.000 0.633 302 A CB -0.721 18.267 19.000 -0.019 0.000 0.819 302 A HN 0.622 nan 8.150 nan 0.000 0.448 303 M N -1.632 117.897 119.600 -0.120 0.000 2.080 303 M HA -0.193 4.285 4.480 -0.003 0.000 0.260 303 M C 2.354 178.630 176.300 -0.039 0.000 1.068 303 M CA 2.100 57.366 55.300 -0.057 0.000 1.109 303 M CB -0.287 32.279 32.600 -0.056 0.000 1.342 303 M HN 0.432 nan 8.290 nan 0.000 0.405 304 R N 0.748 121.207 120.500 -0.068 0.000 2.083 304 R HA -0.111 4.227 4.340 -0.003 0.000 0.237 304 R C 1.972 178.283 176.300 0.018 0.000 1.137 304 R CA 1.921 58.030 56.100 0.015 0.000 0.951 304 R CB -0.427 29.944 30.300 0.119 0.000 0.851 304 R HN 0.283 nan 8.270 nan 0.000 0.434 305 R N -0.480 120.019 120.500 -0.002 0.000 2.096 305 R HA -0.102 4.236 4.340 -0.003 0.000 0.235 305 R C 2.137 178.441 176.300 0.008 0.000 1.127 305 R CA 1.433 57.537 56.100 0.007 0.000 0.968 305 R CB -0.511 29.789 30.300 0.001 0.000 0.861 305 R HN 0.198 nan 8.270 nan 0.000 0.440 306 L N -0.156 121.070 121.223 0.004 0.000 2.217 306 L HA 0.104 4.442 4.340 -0.003 0.000 0.211 306 L C 0.886 177.763 176.870 0.012 0.000 1.107 306 L CA 1.751 56.597 54.840 0.010 0.000 0.783 306 L CB -0.118 41.950 42.059 0.016 0.000 0.919 306 L HN 0.453 nan 8.230 nan 0.000 0.442 307 G N -0.274 108.534 108.800 0.013 0.000 2.171 307 G HA2 -0.161 3.798 3.960 -0.003 0.000 0.238 307 G HA3 -0.161 3.798 3.960 -0.003 0.000 0.238 307 G C 0.061 174.968 174.900 0.013 0.000 1.039 307 G CA 0.258 45.367 45.100 0.014 0.000 0.759 307 G HN 0.792 nan 8.290 nan 0.000 0.501 308 V N -2.942 116.982 119.914 0.017 0.000 2.715 308 V HA 0.957 5.075 4.120 -0.003 0.000 0.310 308 V C 0.101 176.210 176.094 0.026 0.000 1.054 308 V CA -1.241 61.070 62.300 0.019 0.000 0.928 308 V CB 2.413 34.254 31.823 0.029 0.000 1.007 308 V HN 0.757 nan 8.190 nan 0.000 0.437 309 V N 2.680 122.606 119.914 0.020 0.000 2.808 309 V HA 0.797 4.915 4.120 -0.003 0.000 0.308 309 V C 0.914 177.021 176.094 0.021 0.000 1.099 309 V CA 0.180 62.497 62.300 0.027 0.000 0.920 309 V CB 1.201 33.036 31.823 0.020 0.000 1.014 309 V HN 1.774 nan 8.190 nan 0.000 0.425 310 G N 2.627 111.453 108.800 0.042 0.000 2.179 310 G HA2 -0.205 3.753 3.960 -0.003 0.000 0.257 310 G HA3 -0.205 3.753 3.960 -0.003 0.000 0.257 310 G C 0.441 175.329 174.900 -0.020 0.000 1.010 310 G CA 0.541 45.660 45.100 0.032 0.000 0.736 310 G HN 0.735 nan 8.290 nan 0.000 0.513 311 E N -1.266 118.884 120.200 -0.085 0.000 2.442 311 E HA 0.227 4.575 4.350 -0.003 0.000 0.195 311 E C 0.376 176.664 176.600 -0.521 0.000 1.030 311 E CA 0.443 56.656 56.400 -0.312 0.000 0.869 311 E CB 0.246 29.672 29.700 -0.458 0.000 0.857 311 E HN 0.562 nan 8.360 nan 0.000 0.505 312 F N -0.051 119.891 119.950 -0.014 0.000 2.579 312 F HA 0.305 4.830 4.527 -0.003 0.000 0.324 312 F C 0.424 176.197 175.800 -0.044 0.000 1.058 312 F CA -0.976 57.000 58.000 -0.041 0.000 0.944 312 F CB 1.671 40.647 39.000 -0.041 0.000 1.245 312 F HN -0.440 nan 8.300 nan 0.000 0.477 313 S N 2.711 118.481 115.700 0.116 0.000 2.474 313 S HA 0.483 4.951 4.470 -0.003 0.000 0.320 313 S C -0.508 174.103 174.600 0.019 0.000 1.067 313 S CA -0.609 57.605 58.200 0.024 0.000 1.127 313 S CB -0.081 63.069 63.200 -0.084 0.000 0.971 313 S HN 0.327 nan 8.310 nan 0.000 0.472 314 L N 4.393 125.664 121.223 0.080 0.000 2.313 314 L HA 0.443 4.781 4.340 -0.003 0.000 0.282 314 L C -0.304 176.585 176.870 0.030 0.000 1.092 314 L CA -0.111 54.784 54.840 0.091 0.000 0.831 314 L CB 0.305 42.518 42.059 0.256 0.000 1.159 314 L HN 0.502 nan 8.230 nan 0.000 0.442 315 I N 3.027 123.579 120.570 -0.030 0.000 2.354 315 I HA 0.401 4.569 4.170 -0.003 0.000 0.286 315 I C 0.601 176.664 176.117 -0.091 0.000 1.007 315 I CA -0.192 61.054 61.300 -0.091 0.000 1.167 315 I CB 1.618 39.556 38.000 -0.104 0.000 1.320 315 I HN 0.602 nan 8.210 nan 0.000 0.458 316 G N 3.653 112.383 108.800 -0.116 0.000 2.420 316 G HA2 0.571 4.530 3.960 -0.003 0.000 0.331 316 G HA3 0.571 4.530 3.960 -0.003 0.000 0.331 316 G C -0.156 174.625 174.900 -0.199 0.000 1.168 316 G CA -0.429 44.658 45.100 -0.022 0.000 0.936 316 G HN 0.609 nan 8.290 nan 0.000 0.479 317 S N -0.096 115.433 115.700 -0.284 0.000 2.652 317 S HA 0.194 4.662 4.470 -0.003 0.000 0.267 317 S C 1.172 175.653 174.600 -0.198 0.000 1.201 317 S CA 0.378 58.295 58.200 -0.473 0.000 0.996 317 S CB 1.185 63.715 63.200 -1.117 0.000 1.054 317 S HN 0.683 nan 8.310 nan 0.000 0.561 318 D N -0.620 119.689 120.400 -0.152 0.000 2.371 318 D HA 0.039 4.677 4.640 -0.003 0.000 0.221 318 D C 1.731 178.044 176.300 0.021 0.000 0.986 318 D CA 0.892 54.873 54.000 -0.033 0.000 0.899 318 D CB -1.104 39.703 40.800 0.012 0.000 0.902 318 D HN 0.654 nan 8.370 nan 0.000 0.530 319 G N -0.063 108.775 108.800 0.062 0.000 2.475 319 G HA2 -0.296 3.662 3.960 -0.003 0.000 0.220 319 G HA3 -0.296 3.662 3.960 -0.003 0.000 0.220 319 G C 1.207 176.175 174.900 0.114 0.000 1.125 319 G CA 0.804 45.913 45.100 0.016 0.000 0.755 319 G HN 0.347 nan 8.290 nan 0.000 0.565 320 W N 0.816 122.073 121.300 -0.072 0.000 2.633 320 W HA 0.429 5.087 4.660 -0.003 0.000 0.295 320 W C 1.823 178.269 176.519 -0.121 0.000 1.133 320 W CA 1.454 58.759 57.345 -0.066 0.000 1.490 320 W CB -0.611 28.823 29.460 -0.042 0.000 1.127 320 W HN 0.606 nan 8.180 nan 0.000 0.538 321 A N 1.461 124.263 122.820 -0.029 0.000 5.391 321 A HA -0.369 3.949 4.320 -0.003 0.000 0.315 321 A C 0.639 177.915 177.584 -0.513 0.000 1.874 321 A CA 2.445 54.353 52.037 -0.214 0.000 0.714 321 A CB -2.158 16.782 19.000 -0.100 0.000 1.335 321 A HN 0.596 nan 8.150 nan 0.000 0.382 322 D N 0.242 120.307 120.400 -0.558 0.000 2.615 322 D HA 0.332 4.970 4.640 -0.003 0.000 0.236 322 D C 0.215 176.075 176.300 -0.733 0.000 1.233 322 D CA -0.117 53.157 54.000 -1.209 0.000 0.829 322 D CB -0.463 39.962 40.800 -0.624 0.000 1.024 322 D HN 0.582 nan 8.370 nan 0.000 0.490 323 R N 0.972 121.323 120.500 -0.248 0.000 2.296 323 R HA 0.107 4.446 4.340 -0.003 0.000 0.323 323 R C 0.274 176.740 176.300 0.277 0.000 1.067 323 R CA -0.342 55.793 56.100 0.059 0.000 0.946 323 R CB 0.758 31.119 30.300 0.100 0.000 0.991 323 R HN -0.016 nan 8.270 nan 0.000 0.448 324 D N 2.743 123.300 120.400 0.261 0.000 2.144 324 D HA -0.217 4.421 4.640 -0.003 0.000 0.199 324 D C 1.664 178.063 176.300 0.165 0.000 0.984 324 D CA 1.479 55.642 54.000 0.272 0.000 0.834 324 D CB 0.181 41.091 40.800 0.184 0.000 0.955 324 D HN 0.690 nan 8.370 nan 0.000 0.465 325 E N 0.863 121.128 120.200 0.107 0.000 2.204 325 E HA -0.109 4.239 4.350 -0.003 0.000 0.194 325 E C 2.006 178.627 176.600 0.035 0.000 0.989 325 E CA 0.698 57.130 56.400 0.053 0.000 0.824 325 E CB -0.259 29.457 29.700 0.026 0.000 0.756 325 E HN 0.081 nan 8.360 nan 0.000 0.477 326 V N 2.345 122.288 119.914 0.048 0.000 2.427 326 V HA -0.205 3.913 4.120 -0.003 0.000 0.248 326 V C 2.447 178.514 176.094 -0.046 0.000 1.051 326 V CA 1.984 64.248 62.300 -0.059 0.000 1.048 326 V CB -0.524 31.192 31.823 -0.177 0.000 0.666 326 V HN 0.534 nan 8.190 nan 0.000 0.456 327 I N -2.623 117.988 120.570 0.068 0.000 4.018 327 I HA 0.316 4.484 4.170 -0.003 0.000 0.337 327 I C 0.961 177.103 176.117 0.041 0.000 1.327 327 I CA -0.059 61.283 61.300 0.070 0.000 1.100 327 I CB 0.027 38.100 38.000 0.123 0.000 1.025 327 I HN 0.087 nan 8.210 nan 0.000 0.396 328 E N 3.197 123.412 120.200 0.025 0.000 2.585 328 E HA 0.018 4.367 4.350 -0.003 0.000 0.252 328 E C 1.193 177.693 176.600 -0.166 0.000 0.981 328 E CA 1.376 57.752 56.400 -0.041 0.000 0.943 328 E CB 0.490 30.176 29.700 -0.024 0.000 0.923 328 E HN 0.630 nan 8.360 nan 0.000 0.486 329 G N 4.584 113.251 108.800 -0.222 0.000 2.179 329 G HA2 -0.321 3.637 3.960 -0.003 0.000 0.260 329 G HA3 -0.321 3.637 3.960 -0.003 0.000 0.260 329 G C 0.357 174.920 174.900 -0.562 0.000 0.977 329 G CA 0.565 45.419 45.100 -0.409 0.000 0.641 329 G HN 0.620 nan 8.290 nan 0.000 0.533 330 Y N -0.298 119.922 120.300 -0.132 0.000 2.742 330 Y HA 0.377 4.925 4.550 -0.003 0.000 0.248 330 Y C 1.643 177.416 175.900 -0.212 0.000 1.132 330 Y CA -0.045 57.965 58.100 -0.150 0.000 1.142 330 Y CB 0.687 39.060 38.460 -0.145 0.000 1.222 330 Y HN 0.218 nan 8.280 nan 0.000 0.575 331 E N 0.273 120.336 120.200 -0.228 0.000 2.110 331 E HA -0.153 4.195 4.350 -0.003 0.000 0.193 331 E C 2.064 178.311 176.600 -0.588 0.000 0.988 331 E CA 1.262 57.312 56.400 -0.583 0.000 0.804 331 E CB -0.124 28.898 29.700 -1.130 0.000 0.745 331 E HN 0.264 nan 8.360 nan 0.000 0.458 332 V N 1.006 120.716 119.914 -0.340 0.000 2.332 332 V HA -0.271 3.847 4.120 -0.003 0.000 0.248 332 V C 1.790 177.871 176.094 -0.021 0.000 1.055 332 V CA 2.052 64.294 62.300 -0.097 0.000 1.038 332 V CB -0.389 31.424 31.823 -0.015 0.000 0.651 332 V HN 0.206 nan 8.190 nan 0.000 0.450 333 E N 0.296 120.491 120.200 -0.010 0.000 2.152 333 E HA -0.042 4.306 4.350 -0.003 0.000 0.192 333 E C 2.139 178.755 176.600 0.026 0.000 0.983 333 E CA 1.250 57.657 56.400 0.011 0.000 0.818 333 E CB -0.465 29.227 29.700 -0.013 0.000 0.758 333 E HN 0.584 nan 8.360 nan 0.000 0.467 334 A N 0.763 123.593 122.820 0.016 0.000 2.072 334 A HA -0.021 4.297 4.320 -0.003 0.000 0.216 334 A C 1.051 178.729 177.584 0.156 0.000 1.156 334 A CA -0.026 52.077 52.037 0.110 0.000 0.701 334 A CB -0.434 18.643 19.000 0.128 0.000 0.816 334 A HN 0.172 nan 8.150 nan 0.000 0.458 335 N N 0.096 118.852 118.700 0.095 0.000 2.292 335 N HA 0.239 4.978 4.740 -0.003 0.000 0.258 335 N C 1.137 176.729 175.510 0.137 0.000 1.261 335 N CA 1.788 54.935 53.050 0.162 0.000 0.845 335 N CB 0.125 38.763 38.487 0.253 0.000 1.064 335 N HN 0.695 nan 8.380 nan 0.000 0.471 336 G N 1.207 110.075 108.800 0.113 0.000 2.213 336 G HA2 -0.185 3.773 3.960 -0.003 0.000 0.236 336 G HA3 -0.185 3.773 3.960 -0.003 0.000 0.236 336 G C 0.513 175.444 174.900 0.051 0.000 0.991 336 G CA 0.117 45.262 45.100 0.074 0.000 0.629 336 G HN 0.941 nan 8.290 nan 0.000 0.517 337 G N 0.093 108.943 108.800 0.084 0.000 2.414 337 G HA2 0.440 4.398 3.960 -0.003 0.000 0.236 337 G HA3 0.440 4.398 3.960 -0.003 0.000 0.236 337 G C 0.040 174.841 174.900 -0.166 0.000 1.293 337 G CA 0.228 45.337 45.100 0.016 0.000 0.869 337 G HN 0.769 nan 8.290 nan 0.000 0.556 338 I N 1.446 121.886 120.570 -0.217 0.000 2.404 338 I HA 0.453 4.621 4.170 -0.003 0.000 0.293 338 I C 0.512 176.406 176.117 -0.373 0.000 0.992 338 I CA -0.496 60.671 61.300 -0.222 0.000 1.149 338 I CB 2.246 40.178 38.000 -0.113 0.000 1.315 338 I HN 0.653 nan 8.210 nan 0.000 0.446 339 T N 4.312 118.640 114.554 -0.377 0.000 2.901 339 T HA 0.805 5.153 4.350 -0.003 0.000 0.293 339 T C -0.518 174.030 174.700 -0.253 0.000 1.084 339 T CA -0.804 61.040 62.100 -0.426 0.000 1.008 339 T CB 2.117 70.566 68.868 -0.698 0.000 1.170 339 T HN 0.518 nan 8.240 nan 0.000 0.509 340 I N -0.993 119.435 120.570 -0.236 0.000 2.846 340 I HA 0.895 5.063 4.170 -0.003 0.000 0.307 340 I C -1.139 174.922 176.117 -0.094 0.000 1.053 340 I CA -1.389 59.818 61.300 -0.155 0.000 1.050 340 I CB 2.358 40.215 38.000 -0.240 0.000 1.239 340 I HN 1.074 nan 8.210 nan 0.000 0.439 341 K N 4.289 124.718 120.400 0.049 0.000 2.551 341 K HA 0.506 4.825 4.320 -0.003 0.000 0.269 341 K C -1.640 175.150 176.600 0.317 0.000 0.949 341 K CA -0.982 55.383 56.287 0.131 0.000 0.849 341 K CB 1.987 34.515 32.500 0.047 0.000 1.411 341 K HN 0.744 nan 8.250 nan 0.000 0.432 342 L N 2.835 124.249 121.223 0.319 0.000 2.540 342 L HA 0.003 4.341 4.340 -0.003 0.000 0.276 342 L C 0.295 177.281 176.870 0.194 0.000 1.212 342 L CA 0.214 55.203 54.840 0.248 0.000 0.893 342 L CB 0.531 42.717 42.059 0.211 0.000 1.138 342 L HN 0.611 nan 8.230 nan 0.000 0.491 343 Q N 2.425 122.313 119.800 0.147 0.000 2.313 343 Q HA 0.134 4.472 4.340 -0.003 0.000 0.266 343 Q C -0.188 175.858 176.000 0.077 0.000 0.989 343 Q CA 0.068 55.936 55.803 0.108 0.000 0.890 343 Q CB 0.928 29.713 28.738 0.079 0.000 1.200 343 Q HN 0.658 nan 8.270 nan 0.000 0.396 344 S N 1.464 117.182 115.700 0.030 0.000 2.386 344 S HA 0.312 4.780 4.470 -0.003 0.000 0.152 344 S C -2.421 172.141 174.600 -0.063 0.000 1.511 344 S CA -1.311 56.860 58.200 -0.049 0.000 1.246 344 S CB 0.479 63.712 63.200 0.055 0.000 1.338 344 S HN 0.398 nan 8.310 nan 0.000 0.409 345 P HA 0.196 nan 4.420 nan 0.000 0.268 345 P C -0.021 177.248 177.300 -0.052 0.000 1.205 345 P CA 0.042 63.108 63.100 -0.055 0.000 0.771 345 P CB 0.530 32.195 31.700 -0.058 0.000 0.858 346 E N 0.478 120.668 120.200 -0.018 0.000 2.437 346 E HA 0.092 4.440 4.350 -0.003 0.000 0.263 346 E C -0.429 176.187 176.600 0.028 0.000 1.030 346 E CA -0.158 56.248 56.400 0.010 0.000 0.934 346 E CB 0.602 30.328 29.700 0.044 0.000 0.943 346 E HN 0.184 nan 8.360 nan 0.000 0.444 347 V N 4.996 124.947 119.914 0.063 0.000 2.304 347 V HA 0.067 4.185 4.120 -0.003 0.000 0.269 347 V C 1.100 177.305 176.094 0.185 0.000 1.036 347 V CA -0.362 62.000 62.300 0.104 0.000 0.840 347 V CB 0.887 32.769 31.823 0.098 0.000 1.036 347 V HN 0.598 nan 8.190 nan 0.000 0.466 348 R N 4.420 125.005 120.500 0.142 0.000 2.091 348 R HA -0.155 4.184 4.340 -0.003 0.000 0.238 348 R C 2.356 178.761 176.300 0.175 0.000 1.136 348 R CA 2.303 58.492 56.100 0.148 0.000 0.959 348 R CB -0.573 29.788 30.300 0.102 0.000 0.856 348 R HN 0.774 nan 8.270 nan 0.000 0.437 349 S N -0.693 115.118 115.700 0.185 0.000 2.419 349 S HA -0.157 4.312 4.470 -0.003 0.000 0.233 349 S C 1.939 176.713 174.600 0.289 0.000 1.016 349 S CA 1.001 59.330 58.200 0.215 0.000 0.974 349 S CB -0.714 62.614 63.200 0.212 0.000 0.786 349 S HN 0.422 nan 8.310 nan 0.000 0.492 350 F N 3.196 123.260 119.950 0.190 0.000 2.113 350 F HA -0.020 4.505 4.527 -0.003 0.000 0.297 350 F C 1.740 177.688 175.800 0.247 0.000 1.103 350 F CA 1.733 59.868 58.000 0.226 0.000 1.248 350 F CB -0.549 38.547 39.000 0.158 0.000 0.999 350 F HN 0.083 nan 8.300 nan 0.000 0.475 351 D N 0.524 121.015 120.400 0.152 0.000 2.104 351 D HA -0.193 4.445 4.640 -0.003 0.000 0.194 351 D C 1.879 178.132 176.300 -0.079 0.000 0.994 351 D CA 1.646 55.661 54.000 0.024 0.000 0.830 351 D CB -0.682 40.227 40.800 0.181 0.000 0.959 351 D HN 0.311 nan 8.370 nan 0.000 0.452 352 D N -0.487 119.915 120.400 0.004 0.000 2.133 352 D HA -0.198 4.440 4.640 -0.003 0.000 0.195 352 D C 1.913 178.177 176.300 -0.060 0.000 0.997 352 D CA 0.856 54.852 54.000 -0.007 0.000 0.840 352 D CB -0.368 40.466 40.800 0.057 0.000 0.947 352 D HN 0.360 nan 8.370 nan 0.000 0.452 353 Y N -0.171 119.980 120.300 -0.249 0.000 2.201 353 Y HA -0.088 4.460 4.550 -0.003 0.000 0.292 353 Y C 2.146 177.841 175.900 -0.341 0.000 1.119 353 Y CA 0.938 58.802 58.100 -0.392 0.000 1.127 353 Y CB -0.643 37.332 38.460 -0.809 0.000 1.019 353 Y HN -0.102 nan 8.280 nan 0.000 0.514 354 F N 0.785 120.289 119.950 -0.744 0.000 2.102 354 F HA -0.177 4.348 4.527 -0.002 0.000 0.298 354 F C 1.823 177.328 175.800 -0.492 0.000 1.105 354 F CA 1.714 59.242 58.000 -0.787 0.000 1.239 354 F CB -0.535 37.857 39.000 -1.014 0.000 0.991 354 F HN 0.055 nan 8.300 nan 0.000 0.474 355 L N -0.072 120.915 121.223 -0.394 0.000 2.450 355 L HA -0.174 4.164 4.340 -0.003 0.000 0.224 355 L C 1.791 178.491 176.870 -0.283 0.000 1.149 355 L CA 1.160 55.783 54.840 -0.362 0.000 0.816 355 L CB -0.554 41.320 42.059 -0.307 0.000 0.932 355 L HN 0.120 nan 8.230 nan 0.000 0.449 356 K N -0.294 119.913 120.400 -0.321 0.000 2.374 356 K HA 0.203 4.521 4.320 -0.003 0.000 0.196 356 K C 0.415 176.867 176.600 -0.247 0.000 1.023 356 K CA -0.207 55.940 56.287 -0.234 0.000 1.103 356 K CB 0.374 32.754 32.500 -0.200 0.000 0.848 356 K HN 0.192 nan 8.250 nan 0.000 0.528 357 L N 1.811 122.822 121.223 -0.354 0.000 2.483 357 L HA 0.075 4.414 4.340 -0.003 0.000 0.276 357 L C 0.280 177.153 176.870 0.005 0.000 1.213 357 L CA 0.306 54.973 54.840 -0.288 0.000 0.843 357 L CB 0.357 42.157 42.059 -0.433 0.000 1.107 357 L HN 0.035 nan 8.230 nan 0.000 0.487 358 R N 1.712 122.171 120.500 -0.068 0.000 2.686 358 R HA 0.211 4.550 4.340 -0.003 0.000 0.286 358 R C 0.518 176.708 176.300 -0.184 0.000 0.969 358 R CA -0.911 55.118 56.100 -0.119 0.000 0.898 358 R CB 1.885 32.099 30.300 -0.144 0.000 1.183 358 R HN 0.449 nan 8.270 nan 0.000 0.456 359 L N 2.631 123.475 121.223 -0.632 0.000 2.042 359 L HA -0.232 4.106 4.340 -0.003 0.000 0.210 359 L C 1.535 178.264 176.870 -0.235 0.000 1.076 359 L CA 2.377 56.894 54.840 -0.539 0.000 0.749 359 L CB -0.284 41.019 42.059 -1.260 0.000 0.893 359 L HN 0.770 nan 8.230 nan 0.000 0.432 360 D N -2.266 117.980 120.400 -0.256 0.000 2.183 360 D HA -0.163 4.475 4.640 -0.003 0.000 0.203 360 D C 1.842 178.073 176.300 -0.115 0.000 0.969 360 D CA 1.555 55.461 54.000 -0.156 0.000 0.842 360 D CB -0.998 39.717 40.800 -0.141 0.000 0.957 360 D HN 0.543 nan 8.370 nan 0.000 0.484 361 T N -3.768 110.708 114.554 -0.129 0.000 3.022 361 T HA 0.040 4.388 4.350 -0.003 0.000 0.250 361 T C 0.837 175.451 174.700 -0.143 0.000 1.060 361 T CA -0.412 61.616 62.100 -0.119 0.000 1.013 361 T CB -0.442 68.357 68.868 -0.115 0.000 0.982 361 T HN -0.054 nan 8.240 nan 0.000 0.508 362 N N 3.182 121.775 118.700 -0.178 0.000 2.739 362 N HA 0.105 4.843 4.740 -0.003 0.000 0.266 362 N C 1.219 176.644 175.510 -0.142 0.000 1.168 362 N CA 0.304 53.197 53.050 -0.262 0.000 1.055 362 N CB 0.674 38.778 38.487 -0.638 0.000 1.393 362 N HN 0.558 nan 8.380 nan 0.000 0.514 363 T N -0.343 114.137 114.554 -0.124 0.000 3.035 363 T HA -0.046 4.302 4.350 -0.003 0.000 0.259 363 T C 1.635 176.285 174.700 -0.084 0.000 1.078 363 T CA 0.295 62.349 62.100 -0.076 0.000 1.132 363 T CB -0.001 68.824 68.868 -0.071 0.000 0.900 363 T HN 0.550 nan 8.240 nan 0.000 0.480 364 R N 1.069 121.469 120.500 -0.167 0.000 2.236 364 R HA 0.115 4.453 4.340 -0.003 0.000 0.208 364 R C 0.774 177.056 176.300 -0.030 0.000 1.036 364 R CA 0.503 56.472 56.100 -0.218 0.000 1.001 364 R CB -0.487 29.474 30.300 -0.566 0.000 0.896 364 R HN 0.232 nan 8.270 nan 0.000 0.464 365 N N 2.397 121.138 118.700 0.069 0.000 2.462 365 N HA 0.121 4.859 4.740 -0.003 0.000 0.242 365 N C -1.850 173.789 175.510 0.215 0.000 1.010 365 N CA -2.590 50.653 53.050 0.321 0.000 0.939 365 N CB 1.625 40.352 38.487 0.400 0.000 1.127 365 N HN -0.019 nan 8.380 nan 0.000 0.509 366 P HA 0.003 nan 4.420 nan 0.000 0.233 366 P C 0.681 177.967 177.300 -0.023 0.000 1.167 366 P CA 0.811 63.828 63.100 -0.138 0.000 0.770 366 P CB 0.145 31.582 31.700 -0.439 0.000 0.837 367 W N -2.195 119.285 121.300 0.299 0.000 3.290 367 W HA 0.186 4.845 4.660 -0.002 0.000 0.287 367 W C 1.476 178.229 176.519 0.389 0.000 1.288 367 W CA -0.493 57.034 57.345 0.304 0.000 1.725 367 W CB -0.877 28.730 29.460 0.246 0.000 1.103 367 W HN -0.101 nan 8.180 nan 0.000 0.670 368 F N 2.196 122.409 119.950 0.438 0.000 2.171 368 F HA -0.076 4.449 4.527 -0.004 0.000 0.300 368 F C -0.611 175.481 175.800 0.487 0.000 1.090 368 F CA 1.063 59.347 58.000 0.473 0.000 1.293 368 F CB -1.593 37.611 39.000 0.339 0.000 1.013 368 F HN -0.234 nan 8.300 nan 0.000 0.486 369 P HA -0.214 nan 4.420 nan 0.000 0.215 369 P C 1.551 179.023 177.300 0.286 0.000 1.157 369 P CA 1.945 65.205 63.100 0.266 0.000 0.863 369 P CB -0.120 31.705 31.700 0.208 0.000 0.787 370 E N -1.321 119.077 120.200 0.329 0.000 2.085 370 E HA -0.237 4.111 4.350 -0.003 0.000 0.194 370 E C 1.840 178.633 176.600 0.321 0.000 0.994 370 E CA 0.994 57.593 56.400 0.332 0.000 0.801 370 E CB -0.519 29.419 29.700 0.397 0.000 0.743 370 E HN 0.112 nan 8.360 nan 0.000 0.453 371 F N 0.696 120.754 119.950 0.180 0.000 2.075 371 F HA -0.196 4.329 4.527 -0.004 0.000 0.297 371 F C 2.109 177.931 175.800 0.037 0.000 1.113 371 F CA 1.714 59.764 58.000 0.082 0.000 1.218 371 F CB -0.682 38.342 39.000 0.039 0.000 0.984 371 F HN 0.193 nan 8.300 nan 0.000 0.472 372 W N 1.714 122.739 121.300 -0.457 0.000 2.338 372 W HA -0.255 4.405 4.660 -0.000 0.000 0.304 372 W C 2.249 178.626 176.519 -0.237 0.000 1.212 372 W CA 2.347 59.410 57.345 -0.470 0.000 1.264 372 W CB -0.624 28.709 29.460 -0.212 0.000 1.142 372 W HN 0.257 nan 8.180 nan 0.000 0.512 373 Q N -1.616 118.259 119.800 0.124 0.000 2.084 373 Q HA -0.278 4.060 4.340 -0.003 0.000 0.202 373 Q C 2.349 178.279 176.000 -0.116 0.000 0.978 373 Q CA 1.782 57.638 55.803 0.087 0.000 0.844 373 Q CB -0.852 28.030 28.738 0.240 0.000 0.898 373 Q HN 0.385 nan 8.270 nan 0.000 0.426 374 H N 0.551 119.539 119.070 -0.136 0.000 2.357 374 H HA -0.064 4.490 4.556 -0.003 0.000 0.301 374 H C 2.211 177.262 175.328 -0.461 0.000 1.082 374 H CA 1.536 57.486 56.048 -0.165 0.000 1.342 374 H CB 0.360 30.126 29.762 0.006 0.000 1.389 374 H HN -0.009 nan 8.280 nan 0.000 0.511 375 R N 0.438 120.520 120.500 -0.697 0.000 2.081 375 R HA -0.095 4.243 4.340 -0.003 0.000 0.235 375 R C 1.212 176.806 176.300 -1.177 0.000 1.131 375 R CA 1.591 57.039 56.100 -1.086 0.000 0.960 375 R CB -0.746 28.449 30.300 -1.842 0.000 0.856 375 R HN 0.276 nan 8.270 nan 0.000 0.436 376 F N 0.754 120.290 119.950 -0.690 0.000 2.708 376 F HA 0.320 4.845 4.527 -0.003 0.000 0.300 376 F C -0.104 175.354 175.800 -0.570 0.000 1.118 376 F CA -0.571 57.079 58.000 -0.583 0.000 1.307 376 F CB 0.099 38.728 39.000 -0.618 0.000 0.986 376 F HN -0.054 nan 8.300 nan 0.000 0.522 377 Q N 1.053 120.404 119.800 -0.748 0.000 2.417 377 Q HA -0.240 4.098 4.340 -0.003 0.000 0.368 377 Q C -0.269 175.242 176.000 -0.815 0.000 1.359 377 Q CA 0.541 55.515 55.803 -1.382 0.000 1.122 377 Q CB -1.471 26.716 28.738 -0.919 0.000 1.295 377 Q HN 0.639 nan 8.270 nan 0.000 0.337 378 c N -1.406 116.900 118.600 -0.491 0.000 3.340 378 c HA 0.912 5.480 4.570 -0.003 0.000 0.333 378 c C -0.528 173.672 174.090 0.183 0.000 1.464 378 c CA -1.221 55.094 56.329 -0.024 0.000 1.337 378 c CB 2.107 44.624 42.510 0.012 0.000 1.740 378 c HN 0.777 nan 8.230 nan 0.000 0.450 379 R N 0.489 121.101 120.500 0.186 0.000 2.807 379 R HA 0.822 5.160 4.340 -0.003 0.000 0.276 379 R C -1.837 174.547 176.300 0.141 0.000 0.979 379 R CA -0.782 55.434 56.100 0.193 0.000 0.928 379 R CB 1.251 31.658 30.300 0.178 0.000 1.191 379 R HN 0.786 nan 8.270 nan 0.000 0.471 380 L N 3.162 124.465 121.223 0.133 0.000 2.272 380 L HA 0.401 4.740 4.340 -0.003 0.000 0.284 380 L C -1.862 175.053 176.870 0.075 0.000 1.045 380 L CA -2.123 52.774 54.840 0.095 0.000 0.842 380 L CB 1.504 43.619 42.059 0.094 0.000 1.224 380 L HN 0.531 nan 8.230 nan 0.000 0.430 381 P HA 0.322 nan 4.420 nan 0.000 0.270 381 P C 0.146 177.468 177.300 0.038 0.000 1.242 381 P CA 0.391 63.519 63.100 0.046 0.000 0.768 381 P CB 1.172 32.895 31.700 0.037 0.000 0.820 389 N N -0.681 117.877 118.700 -0.236 0.000 2.227 389 N HA 0.246 4.984 4.740 -0.003 0.000 0.196 389 N C -0.239 174.977 175.510 -0.489 0.000 1.142 389 N CA 0.372 53.147 53.050 -0.459 0.000 0.887 389 N CB 0.387 38.422 38.487 -0.753 0.000 1.022 389 N HN 0.141 nan 8.380 nan 0.000 0.500 390 F N 0.426 120.390 119.950 0.024 0.000 2.470 390 F HA 0.453 4.977 4.527 -0.004 0.000 0.329 390 F C 1.547 177.357 175.800 0.016 0.000 1.072 390 F CA -0.937 57.072 58.000 0.013 0.000 0.989 390 F CB 2.022 41.027 39.000 0.009 0.000 1.193 390 F HN -0.336 nan 8.300 nan 0.000 0.481 391 K N 0.384 120.909 120.400 0.209 0.000 2.067 391 K HA 0.044 4.363 4.320 -0.003 0.000 0.203 391 K C 0.894 177.555 176.600 0.101 0.000 1.048 391 K CA 0.365 56.721 56.287 0.115 0.000 0.954 391 K CB 0.075 32.623 32.500 0.079 0.000 0.737 391 K HN 0.472 nan 8.250 nan 0.000 0.444 392 R N 1.422 121.980 120.500 0.098 0.000 2.623 392 R HA 0.026 4.364 4.340 -0.003 0.000 0.271 392 R C -0.677 175.665 176.300 0.071 0.000 1.043 392 R CA -0.015 56.120 56.100 0.059 0.000 1.083 392 R CB 0.284 30.598 30.300 0.024 0.000 0.974 392 R HN -0.065 nan 8.270 nan 0.000 0.436 393 I N 4.242 124.843 120.570 0.052 0.000 2.331 393 I HA 0.110 4.278 4.170 -0.003 0.000 0.292 393 I C -0.017 176.130 176.117 0.051 0.000 0.998 393 I CA -0.059 61.275 61.300 0.057 0.000 1.267 393 I CB 1.126 39.151 38.000 0.042 0.000 1.386 393 I HN 0.639 nan 8.210 nan 0.000 0.476 394 c N 4.048 122.697 118.600 0.081 0.000 2.657 394 c HA 0.161 4.729 4.570 -0.003 0.000 0.420 394 c C 2.042 176.168 174.090 0.061 0.000 1.323 394 c CA 0.050 56.443 56.329 0.106 0.000 1.894 394 c CB -0.318 42.328 42.510 0.227 0.000 2.681 394 c HN 0.942 nan 8.230 nan 0.000 0.613 395 T N -1.080 113.500 114.554 0.044 0.000 3.044 395 T HA 0.289 4.637 4.350 -0.003 0.000 0.255 395 T C 1.576 176.270 174.700 -0.010 0.000 1.073 395 T CA 1.060 63.163 62.100 0.005 0.000 1.125 395 T CB -0.140 68.716 68.868 -0.020 0.000 0.908 395 T HN 1.775 nan 8.240 nan 0.000 0.480 396 G N 1.651 110.477 108.800 0.044 0.000 2.176 396 G HA2 -0.256 3.702 3.960 -0.003 0.000 0.253 396 G HA3 -0.256 3.702 3.960 -0.003 0.000 0.253 396 G C 0.693 175.597 174.900 0.006 0.000 0.979 396 G CA 0.260 45.306 45.100 -0.089 0.000 0.641 396 G HN 0.527 nan 8.290 nan 0.000 0.530 397 N N 0.791 119.504 118.700 0.022 0.000 2.203 397 N HA 0.236 4.974 4.740 -0.003 0.000 0.207 397 N C 0.625 176.093 175.510 -0.071 0.000 1.130 397 N CA 0.266 53.310 53.050 -0.011 0.000 0.861 397 N CB 0.354 38.818 38.487 -0.039 0.000 1.005 397 N HN 0.626 nan 8.380 nan 0.000 0.507 398 E N 0.064 120.154 120.200 -0.183 0.000 2.425 398 E HA 0.086 4.434 4.350 -0.003 0.000 0.258 398 E C -0.026 176.288 176.600 -0.477 0.000 1.151 398 E CA 0.277 56.301 56.400 -0.626 0.000 0.958 398 E CB 0.545 29.188 29.700 -1.762 0.000 0.968 398 E HN -0.143 nan 8.360 nan 0.000 0.451 399 S N 1.193 116.683 115.700 -0.349 0.000 2.433 399 S HA 0.241 4.709 4.470 -0.003 0.000 0.310 399 S C 0.714 175.397 174.600 0.138 0.000 1.097 399 S CA -0.638 57.524 58.200 -0.064 0.000 1.103 399 S CB 0.238 63.422 63.200 -0.027 0.000 0.992 399 S HN 0.534 nan 8.310 nan 0.000 0.469 400 L N 4.217 125.520 121.223 0.134 0.000 2.362 400 L HA -0.006 4.333 4.340 -0.003 0.000 0.219 400 L C 2.164 179.079 176.870 0.076 0.000 1.134 400 L CA 0.906 55.824 54.840 0.131 0.000 0.807 400 L CB -0.225 41.829 42.059 -0.009 0.000 0.927 400 L HN 0.727 nan 8.230 nan 0.000 0.447 401 E N 0.197 120.414 120.200 0.027 0.000 2.265 401 E HA -0.193 4.155 4.350 -0.003 0.000 0.196 401 E C 0.821 177.509 176.600 0.148 0.000 0.996 401 E CA 0.131 56.564 56.400 0.055 0.000 0.832 401 E CB -0.022 29.690 29.700 0.020 0.000 0.756 401 E HN 0.436 nan 8.360 nan 0.000 0.491 402 E N 1.889 122.167 120.200 0.129 0.000 2.491 402 E HA -0.120 4.228 4.350 -0.003 0.000 0.250 402 E C -0.335 176.327 176.600 0.105 0.000 1.061 402 E CA -0.031 56.434 56.400 0.108 0.000 0.942 402 E CB -0.047 29.723 29.700 0.116 0.000 0.957 402 E HN 0.079 nan 8.360 nan 0.000 0.480 403 N N 2.464 121.221 118.700 0.095 0.000 2.741 403 N HA -0.299 4.440 4.740 -0.003 0.000 0.251 403 N C -0.872 174.706 175.510 0.113 0.000 1.112 403 N CA 0.889 53.983 53.050 0.073 0.000 0.750 403 N CB -1.848 36.651 38.487 0.021 0.000 1.119 403 N HN 0.555 nan 8.380 nan 0.000 0.561 404 Y N 1.162 121.493 120.300 0.053 0.000 2.526 404 Y HA 0.305 4.854 4.550 -0.003 0.000 0.330 404 Y C 0.111 176.057 175.900 0.076 0.000 1.156 404 Y CA 0.024 58.177 58.100 0.088 0.000 1.419 404 Y CB 0.726 39.261 38.460 0.126 0.000 1.250 404 Y HN -0.047 nan 8.280 nan 0.000 0.540 405 V N 7.207 126.716 119.914 -0.675 0.000 2.623 405 V HA 0.204 4.322 4.120 -0.003 0.000 0.304 405 V C -0.548 175.057 176.094 -0.814 0.000 1.054 405 V CA -1.188 60.743 62.300 -0.615 0.000 0.882 405 V CB 1.657 33.335 31.823 -0.241 0.000 1.002 405 V HN 0.761 nan 8.190 nan 0.000 0.424 406 Q N 2.290 121.697 119.800 -0.654 0.000 2.304 406 Q HA 0.154 4.492 4.340 -0.003 0.000 0.260 406 Q C -0.055 175.803 176.000 -0.236 0.000 0.965 406 Q CA -0.425 55.184 55.803 -0.323 0.000 0.898 406 Q CB 0.869 29.574 28.738 -0.056 0.000 1.196 406 Q HN 0.842 nan 8.270 nan 0.000 0.402 407 D N 1.774 122.019 120.400 -0.258 0.000 2.662 407 D HA -0.127 4.511 4.640 -0.003 0.000 0.233 407 D C 0.772 176.943 176.300 -0.215 0.000 1.129 407 D CA 0.911 54.748 54.000 -0.272 0.000 0.851 407 D CB 0.771 41.335 40.800 -0.394 0.000 1.152 407 D HN 0.575 nan 8.370 nan 0.000 0.507 408 S N 3.621 119.229 115.700 -0.154 0.000 2.469 408 S HA -0.128 4.341 4.470 -0.003 0.000 0.238 408 S C 1.274 175.856 174.600 -0.030 0.000 0.998 408 S CA 0.563 58.717 58.200 -0.076 0.000 0.957 408 S CB 0.004 63.186 63.200 -0.030 0.000 0.764 408 S HN 0.482 nan 8.310 nan 0.000 0.514 409 K N 0.051 120.407 120.400 -0.074 0.000 2.372 409 K HA 0.321 4.639 4.320 -0.003 0.000 0.200 409 K C 1.294 177.880 176.600 -0.024 0.000 1.022 409 K CA -0.127 56.211 56.287 0.084 0.000 1.125 409 K CB -0.013 32.513 32.500 0.043 0.000 0.855 409 K HN 0.348 nan 8.250 nan 0.000 0.524 410 M N 1.257 120.744 119.600 -0.189 0.000 2.082 410 M HA -0.111 4.367 4.480 -0.003 0.000 0.258 410 M C 1.830 178.011 176.300 -0.198 0.000 1.069 410 M CA 1.914 57.031 55.300 -0.305 0.000 1.102 410 M CB -1.052 31.307 32.600 -0.402 0.000 1.336 410 M HN 0.175 nan 8.290 nan 0.000 0.404 411 G N -1.186 107.501 108.800 -0.188 0.000 2.442 411 G HA2 -0.227 3.732 3.960 -0.003 0.000 0.219 411 G HA3 -0.227 3.732 3.960 -0.003 0.000 0.219 411 G C 1.289 176.073 174.900 -0.193 0.000 1.141 411 G CA 0.987 45.953 45.100 -0.223 0.000 0.763 411 G HN 0.503 nan 8.290 nan 0.000 0.554 412 F N 0.540 120.485 119.950 -0.008 0.000 2.186 412 F HA 0.002 4.527 4.527 -0.003 0.000 0.299 412 F C 2.819 178.679 175.800 0.100 0.000 1.090 412 F CA 0.471 58.509 58.000 0.064 0.000 1.307 412 F CB -0.646 38.415 39.000 0.101 0.000 1.019 412 F HN -0.031 nan 8.300 nan 0.000 0.489 413 V N 0.494 120.484 119.914 0.127 0.000 2.255 413 V HA -0.311 3.808 4.120 -0.003 0.000 0.247 413 V C 2.344 178.488 176.094 0.083 0.000 1.051 413 V CA 1.910 64.180 62.300 -0.050 0.000 1.018 413 V CB -0.653 30.949 31.823 -0.368 0.000 0.641 413 V HN 0.277 nan 8.190 nan 0.000 0.445 414 I N 0.444 121.053 120.570 0.066 0.000 2.226 414 I HA -0.216 3.952 4.170 -0.003 0.000 0.245 414 I C 2.351 178.668 176.117 0.333 0.000 1.100 414 I CA 1.465 62.867 61.300 0.169 0.000 1.374 414 I CB -0.530 37.565 38.000 0.158 0.000 1.057 414 I HN 0.348 nan 8.210 nan 0.000 0.413 415 N N 1.126 120.009 118.700 0.304 0.000 2.223 415 N HA -0.110 4.628 4.740 -0.003 0.000 0.185 415 N C 1.862 177.668 175.510 0.493 0.000 1.016 415 N CA 1.468 54.780 53.050 0.437 0.000 0.863 415 N CB -0.349 38.302 38.487 0.273 0.000 0.983 415 N HN 0.354 nan 8.380 nan 0.000 0.429 416 A N 0.792 123.842 122.820 0.382 0.000 1.933 416 A HA -0.041 4.277 4.320 -0.003 0.000 0.218 416 A C 2.273 180.016 177.584 0.265 0.000 1.175 416 A CA 0.831 53.079 52.037 0.351 0.000 0.628 416 A CB -0.502 18.709 19.000 0.351 0.000 0.814 416 A HN 0.209 nan 8.150 nan 0.000 0.444 417 I N -2.374 118.320 120.570 0.206 0.000 2.233 417 I HA -0.217 3.951 4.170 -0.003 0.000 0.243 417 I C 2.312 178.417 176.117 -0.019 0.000 1.093 417 I CA 1.187 62.524 61.300 0.062 0.000 1.380 417 I CB -0.459 37.531 38.000 -0.017 0.000 1.067 417 I HN 0.362 nan 8.210 nan 0.000 0.413 418 Y N 0.995 121.310 120.300 0.027 0.000 2.151 418 Y HA -0.333 4.216 4.550 -0.003 0.000 0.284 418 Y C 2.669 178.430 175.900 -0.232 0.000 1.166 418 Y CA 1.586 59.599 58.100 -0.145 0.000 1.163 418 Y CB -0.563 37.779 38.460 -0.197 0.000 0.974 418 Y HN 0.158 nan 8.280 nan 0.000 0.511 419 A N -0.391 122.542 122.820 0.190 0.000 1.883 419 A HA -0.307 4.011 4.320 -0.003 0.000 0.217 419 A C 2.202 179.906 177.584 0.200 0.000 1.186 419 A CA 2.141 54.395 52.037 0.362 0.000 0.624 419 A CB -0.826 18.589 19.000 0.691 0.000 0.822 419 A HN 0.477 nan 8.150 nan 0.000 0.444 420 M N 0.125 119.787 119.600 0.104 0.000 2.080 420 M HA -0.067 4.411 4.480 -0.003 0.000 0.260 420 M C 2.177 178.460 176.300 -0.029 0.000 1.068 420 M CA 1.827 57.141 55.300 0.023 0.000 1.109 420 M CB -0.615 31.978 32.600 -0.012 0.000 1.342 420 M HN 0.391 nan 8.290 nan 0.000 0.405 421 A N -1.148 121.615 122.820 -0.095 0.000 1.933 421 A HA -0.205 4.114 4.320 -0.003 0.000 0.218 421 A C 2.129 179.589 177.584 -0.208 0.000 1.175 421 A CA 1.822 53.747 52.037 -0.187 0.000 0.628 421 A CB -1.211 17.611 19.000 -0.297 0.000 0.814 421 A HN 0.706 nan 8.150 nan 0.000 0.444 422 H N -0.931 118.067 119.070 -0.120 0.000 2.395 422 H HA -0.069 4.485 4.556 -0.003 0.000 0.299 422 H C 2.494 177.824 175.328 0.002 0.000 1.070 422 H CA 1.244 57.251 56.048 -0.069 0.000 1.356 422 H CB -0.395 29.322 29.762 -0.075 0.000 1.401 422 H HN 0.529 nan 8.280 nan 0.000 0.524 423 G N 0.970 109.854 108.800 0.141 0.000 2.418 423 G HA2 -0.197 3.761 3.960 -0.003 0.000 0.217 423 G HA3 -0.197 3.761 3.960 -0.003 0.000 0.217 423 G C 1.910 176.811 174.900 0.001 0.000 1.158 423 G CA 0.485 45.659 45.100 0.123 0.000 0.771 423 G HN 0.229 nan 8.290 nan 0.000 0.545 424 L N -0.062 121.126 121.223 -0.058 0.000 2.056 424 L HA -0.106 4.232 4.340 -0.003 0.000 0.207 424 L C 2.979 179.731 176.870 -0.197 0.000 1.078 424 L CA 1.648 56.416 54.840 -0.121 0.000 0.749 424 L CB -0.483 41.509 42.059 -0.111 0.000 0.901 424 L HN 0.348 nan 8.230 nan 0.000 0.433 425 Q N 0.275 119.939 119.800 -0.228 0.000 2.061 425 Q HA -0.233 4.105 4.340 -0.003 0.000 0.204 425 Q C 2.000 177.708 176.000 -0.486 0.000 0.984 425 Q CA 1.885 57.471 55.803 -0.363 0.000 0.846 425 Q CB 0.024 28.553 28.738 -0.348 0.000 0.902 425 Q HN 0.452 nan 8.270 nan 0.000 0.421 426 N N 0.462 118.999 118.700 -0.272 0.000 2.120 426 N HA -0.200 4.539 4.740 -0.003 0.000 0.188 426 N C 1.735 176.918 175.510 -0.545 0.000 1.024 426 N CA 1.665 54.603 53.050 -0.186 0.000 0.852 426 N CB -0.402 38.153 38.487 0.114 0.000 1.003 426 N HN 0.430 nan 8.380 nan 0.000 0.424 427 M N 0.347 119.440 119.600 -0.844 0.000 2.080 427 M HA -0.220 4.258 4.480 -0.003 0.000 0.260 427 M C 2.295 178.226 176.300 -0.614 0.000 1.068 427 M CA 1.687 56.199 55.300 -1.314 0.000 1.109 427 M CB -0.303 31.873 32.600 -0.705 0.000 1.342 427 M HN 0.216 nan 8.290 nan 0.000 0.405 428 H N -0.757 118.062 119.070 -0.419 0.000 2.353 428 H HA -0.203 4.351 4.556 -0.003 0.000 0.300 428 H C 1.808 177.087 175.328 -0.081 0.000 1.090 428 H CA 2.326 58.236 56.048 -0.229 0.000 1.327 428 H CB -0.331 29.304 29.762 -0.211 0.000 1.383 428 H HN 0.540 nan 8.280 nan 0.000 0.508 429 H N 0.158 119.203 119.070 -0.042 0.000 2.387 429 H HA -0.048 4.507 4.556 -0.003 0.000 0.299 429 H C 2.325 177.604 175.328 -0.082 0.000 1.099 429 H CA 1.439 57.471 56.048 -0.026 0.000 1.315 429 H CB -0.528 29.254 29.762 0.034 0.000 1.380 429 H HN 0.531 nan 8.280 nan 0.000 0.513 430 A N 0.139 122.963 122.820 0.008 0.000 1.935 430 A HA 0.073 4.391 4.320 -0.003 0.000 0.214 430 A C 2.462 180.064 177.584 0.031 0.000 1.178 430 A CA 0.635 52.714 52.037 0.070 0.000 0.640 430 A CB -0.251 18.889 19.000 0.233 0.000 0.825 430 A HN 0.292 nan 8.150 nan 0.000 0.447 431 L N -1.641 119.538 121.223 -0.073 0.000 2.463 431 L HA 0.071 4.409 4.340 -0.003 0.000 0.219 431 L C 0.395 177.207 176.870 -0.097 0.000 1.088 431 L CA 0.194 55.005 54.840 -0.047 0.000 0.849 431 L CB 0.360 42.388 42.059 -0.051 0.000 1.012 431 L HN 0.337 nan 8.230 nan 0.000 0.468 432 c N 0.950 119.421 118.600 -0.216 0.000 2.814 432 c HA 0.304 4.872 4.570 -0.003 0.000 0.242 432 c C -2.192 171.838 174.090 -0.101 0.000 1.704 432 c CA -1.360 54.842 56.329 -0.212 0.000 1.608 432 c CB -0.498 41.709 42.510 -0.504 0.000 2.939 432 c HN 0.096 nan 8.230 nan 0.000 0.512 433 P HA 0.213 nan 4.420 nan 0.000 0.267 433 P C 0.967 178.253 177.300 -0.022 0.000 1.205 433 P CA 1.690 64.786 63.100 -0.007 0.000 0.765 433 P CB 0.603 32.306 31.700 0.004 0.000 0.828 434 G N 1.506 110.296 108.800 -0.018 0.000 2.189 434 G HA2 -0.205 3.753 3.960 -0.003 0.000 0.267 434 G HA3 -0.205 3.753 3.960 -0.003 0.000 0.267 434 G C 0.258 175.081 174.900 -0.128 0.000 0.975 434 G CA -0.054 45.000 45.100 -0.077 0.000 0.644 434 G HN 0.730 nan 8.290 nan 0.000 0.537 435 H N -0.578 118.512 119.070 0.034 0.000 2.481 435 H HA 0.482 5.036 4.556 -0.003 0.000 0.339 435 H C 0.006 175.433 175.328 0.165 0.000 1.131 435 H CA -0.179 55.911 56.048 0.070 0.000 1.301 435 H CB 1.870 31.655 29.762 0.037 0.000 1.476 435 H HN 0.057 nan 8.280 nan 0.000 0.529 436 V N 2.527 122.583 119.914 0.236 0.000 2.364 436 V HA 0.361 4.480 4.120 -0.003 0.000 0.272 436 V C 0.924 177.107 176.094 0.150 0.000 1.036 436 V CA 0.370 62.765 62.300 0.159 0.000 0.880 436 V CB 0.553 32.424 31.823 0.081 0.000 0.991 436 V HN 1.157 nan 8.190 nan 0.000 0.460 437 G N 4.569 113.427 108.800 0.097 0.000 2.642 437 G HA2 -0.201 3.758 3.960 -0.003 0.000 0.231 437 G HA3 -0.201 3.758 3.960 -0.003 0.000 0.231 437 G C -0.432 174.561 174.900 0.153 0.000 1.338 437 G CA -0.509 44.611 45.100 0.033 0.000 0.883 437 G HN 0.748 nan 8.290 nan 0.000 0.570 438 L N 0.603 121.867 121.223 0.068 0.000 2.453 438 L HA 0.423 4.761 4.340 -0.003 0.000 0.272 438 L C 1.644 178.501 176.870 -0.021 0.000 1.182 438 L CA -0.067 54.804 54.840 0.053 0.000 0.858 438 L CB 0.190 42.252 42.059 0.005 0.000 1.120 438 L HN 1.030 nan 8.230 nan 0.000 0.474 439 c N 0.004 118.529 118.600 -0.125 0.000 2.531 439 c HA 0.441 5.010 4.570 -0.003 0.000 0.369 439 c C 1.493 175.476 174.090 -0.179 0.000 1.258 439 c CA -0.744 55.409 56.329 -0.293 0.000 1.876 439 c CB 1.506 43.537 42.510 -0.798 0.000 2.256 439 c HN 0.836 nan 8.230 nan 0.000 0.510 440 D N 0.694 120.995 120.400 -0.166 0.000 2.158 440 D HA -0.089 4.549 4.640 -0.003 0.000 0.197 440 D C 2.236 178.495 176.300 -0.068 0.000 0.995 440 D CA 2.269 56.217 54.000 -0.086 0.000 0.846 440 D CB -0.513 40.251 40.800 -0.060 0.000 0.941 440 D HN 0.816 nan 8.370 nan 0.000 0.456 441 A N -0.117 122.649 122.820 -0.090 0.000 2.070 441 A HA -0.095 4.224 4.320 -0.003 0.000 0.220 441 A C 1.894 179.457 177.584 -0.036 0.000 1.159 441 A CA 0.988 52.994 52.037 -0.052 0.000 0.656 441 A CB -0.349 18.618 19.000 -0.055 0.000 0.800 441 A HN 0.218 nan 8.150 nan 0.000 0.453 442 M N -1.173 118.395 119.600 -0.053 0.000 2.475 442 M HA 0.170 4.648 4.480 -0.003 0.000 0.283 442 M C -0.644 175.643 176.300 -0.022 0.000 1.165 442 M CA 0.268 55.550 55.300 -0.030 0.000 0.976 442 M CB 0.460 33.041 32.600 -0.031 0.000 1.428 442 M HN 0.044 nan 8.290 nan 0.000 0.495 443 K N 2.276 122.662 120.400 -0.022 0.000 2.579 443 K HA 0.362 4.680 4.320 -0.003 0.000 0.225 443 K C -2.369 174.228 176.600 -0.005 0.000 0.992 443 K CA -1.251 55.027 56.287 -0.014 0.000 1.018 443 K CB 1.353 33.841 32.500 -0.020 0.000 1.249 443 K HN 0.019 nan 8.250 nan 0.000 0.489 444 P HA 0.297 nan 4.420 nan 0.000 0.279 444 P C -0.152 177.153 177.300 0.008 0.000 1.276 444 P CA -0.637 62.466 63.100 0.004 0.000 0.801 444 P CB 0.952 32.659 31.700 0.011 0.000 1.127 445 I N 1.055 121.629 120.570 0.008 0.000 2.598 445 I HA -0.041 4.127 4.170 -0.003 0.000 0.284 445 I C 0.935 177.075 176.117 0.038 0.000 1.140 445 I CA 0.304 61.614 61.300 0.017 0.000 1.420 445 I CB -0.132 37.873 38.000 0.008 0.000 1.387 445 I HN 0.294 nan 8.210 nan 0.000 0.553 446 D N 6.095 126.529 120.400 0.057 0.000 2.352 446 D HA 0.100 4.739 4.640 -0.003 0.000 0.245 446 D C 1.151 177.516 176.300 0.109 0.000 1.224 446 D CA -0.088 53.959 54.000 0.077 0.000 0.879 446 D CB 1.514 42.364 40.800 0.083 0.000 1.057 446 D HN 0.691 nan 8.370 nan 0.000 0.491 447 G N 2.736 111.599 108.800 0.106 0.000 2.442 447 G HA2 -0.287 3.672 3.960 -0.003 0.000 0.219 447 G HA3 -0.287 3.672 3.960 -0.003 0.000 0.219 447 G C 1.519 176.578 174.900 0.265 0.000 1.141 447 G CA 1.183 46.375 45.100 0.153 0.000 0.763 447 G HN 0.568 nan 8.290 nan 0.000 0.554 448 S N 0.557 116.404 115.700 0.244 0.000 2.383 448 S HA -0.030 4.438 4.470 -0.003 0.000 0.227 448 S C 2.090 176.755 174.600 0.109 0.000 1.026 448 S CA 1.441 59.788 58.200 0.245 0.000 0.981 448 S CB -0.204 63.109 63.200 0.189 0.000 0.818 448 S HN 0.455 nan 8.310 nan 0.000 0.472 449 K N 0.576 121.049 120.400 0.122 0.000 2.062 449 K HA 0.148 4.466 4.320 -0.003 0.000 0.205 449 K C 2.110 178.849 176.600 0.232 0.000 1.051 449 K CA 0.953 57.313 56.287 0.123 0.000 0.941 449 K CB -0.442 32.190 32.500 0.219 0.000 0.719 449 K HN 0.274 nan 8.250 nan 0.000 0.440 450 L N 1.676 123.054 121.223 0.257 0.000 2.079 450 L HA -0.161 4.177 4.340 -0.003 0.000 0.210 450 L C 2.031 178.999 176.870 0.164 0.000 1.081 450 L CA 1.274 56.273 54.840 0.265 0.000 0.752 450 L CB -0.490 41.661 42.059 0.153 0.000 0.896 450 L HN 0.091 nan 8.230 nan 0.000 0.433 451 L N -0.241 121.028 121.223 0.075 0.000 1.970 451 L HA -0.251 4.087 4.340 -0.003 0.000 0.212 451 L C 2.138 178.950 176.870 -0.096 0.000 1.071 451 L CA 2.161 56.965 54.840 -0.060 0.000 0.751 451 L CB -1.130 40.787 42.059 -0.237 0.000 0.889 451 L HN 0.340 nan 8.230 nan 0.000 0.432 452 D N -0.613 119.708 120.400 -0.132 0.000 2.133 452 D HA -0.263 4.376 4.640 -0.003 0.000 0.192 452 D C 2.127 178.318 176.300 -0.181 0.000 1.001 452 D CA 1.940 55.813 54.000 -0.210 0.000 0.844 452 D CB -0.464 40.123 40.800 -0.355 0.000 0.944 452 D HN 0.378 nan 8.370 nan 0.000 0.447 453 F N 0.575 120.532 119.950 0.011 0.000 2.134 453 F HA -0.043 4.483 4.527 -0.003 0.000 0.299 453 F C 2.508 178.342 175.800 0.057 0.000 1.097 453 F CA 0.476 58.501 58.000 0.042 0.000 1.264 453 F CB -0.647 38.377 39.000 0.041 0.000 1.001 453 F HN -0.072 nan 8.300 nan 0.000 0.479 454 L N -0.556 120.769 121.223 0.170 0.000 2.017 454 L HA -0.248 4.091 4.340 -0.003 0.000 0.208 454 L C 2.412 179.291 176.870 0.015 0.000 1.073 454 L CA 0.782 55.655 54.840 0.055 0.000 0.745 454 L CB -0.637 41.353 42.059 -0.114 0.000 0.894 454 L HN 0.087 nan 8.230 nan 0.000 0.432 455 I N -0.076 120.470 120.570 -0.041 0.000 2.335 455 I HA -0.242 3.926 4.170 -0.003 0.000 0.251 455 I C 2.077 178.347 176.117 0.255 0.000 1.129 455 I CA 1.517 62.834 61.300 0.028 0.000 1.402 455 I CB -0.849 37.139 38.000 -0.020 0.000 1.069 455 I HN 0.284 nan 8.210 nan 0.000 0.424 456 K N 0.502 121.030 120.400 0.214 0.000 2.404 456 K HA 0.185 4.503 4.320 -0.003 0.000 0.194 456 K C 0.623 177.401 176.600 0.297 0.000 1.023 456 K CA 0.053 56.478 56.287 0.231 0.000 1.094 456 K CB 0.199 32.789 32.500 0.151 0.000 0.841 456 K HN 0.140 nan 8.250 nan 0.000 0.523 457 S N 1.409 117.339 115.700 0.384 0.000 2.584 457 S HA 0.310 4.778 4.470 -0.003 0.000 0.273 457 S C 0.328 175.181 174.600 0.422 0.000 1.311 457 S CA -0.552 57.893 58.200 0.408 0.000 1.034 457 S CB 1.189 64.660 63.200 0.451 0.000 0.939 457 S HN 0.340 nan 8.310 nan 0.000 0.513 458 S N 1.165 117.059 115.700 0.324 0.000 2.579 458 S HA 0.910 5.378 4.470 -0.003 0.000 0.272 458 S C -0.982 173.728 174.600 0.182 0.000 1.141 458 S CA -1.027 57.294 58.200 0.201 0.000 0.843 458 S CB 1.329 64.586 63.200 0.096 0.000 1.122 458 S HN 0.963 nan 8.310 nan 0.000 0.468 459 F N -1.812 118.043 119.950 -0.158 0.000 2.878 459 F HA 0.626 5.151 4.527 -0.003 0.000 0.322 459 F C -2.214 173.491 175.800 -0.157 0.000 1.154 459 F CA -1.582 56.258 58.000 -0.267 0.000 0.896 459 F CB 0.386 38.954 39.000 -0.720 0.000 1.313 459 F HN 0.561 nan 8.300 nan 0.000 0.451 460 I N 2.408 122.962 120.570 -0.026 0.000 2.312 460 I HA 0.516 4.684 4.170 -0.003 0.000 0.291 460 I C 0.923 177.015 176.117 -0.042 0.000 1.031 460 I CA -0.213 61.027 61.300 -0.101 0.000 1.293 460 I CB 0.877 38.859 38.000 -0.031 0.000 1.403 460 I HN 0.886 nan 8.210 nan 0.000 0.484 461 G N 3.927 112.599 108.800 -0.213 0.000 2.588 461 G HA2 0.203 4.161 3.960 -0.003 0.000 0.278 461 G HA3 0.203 4.161 3.960 -0.003 0.000 0.278 461 G C 0.885 175.735 174.900 -0.083 0.000 1.307 461 G CA -0.510 44.528 45.100 -0.103 0.000 1.016 461 G HN 0.439 nan 8.290 nan 0.000 0.503 462 V N -0.452 119.418 119.914 -0.073 0.000 2.759 462 V HA -0.041 4.077 4.120 -0.003 0.000 0.256 462 V C 2.012 178.067 176.094 -0.064 0.000 1.080 462 V CA 2.334 64.589 62.300 -0.074 0.000 1.101 462 V CB -0.041 31.769 31.823 -0.021 0.000 0.698 462 V HN 0.506 nan 8.190 nan 0.000 0.477 463 S N -0.431 115.216 115.700 -0.088 0.000 2.602 463 S HA 0.455 4.923 4.470 -0.003 0.000 0.240 463 S C 1.209 175.771 174.600 -0.064 0.000 0.992 463 S CA 0.469 58.624 58.200 -0.076 0.000 0.971 463 S CB 0.763 63.901 63.200 -0.103 0.000 0.855 463 S HN 0.967 nan 8.310 nan 0.000 0.481 464 G N 2.618 111.379 108.800 -0.065 0.000 2.175 464 G HA2 -0.245 3.713 3.960 -0.003 0.000 0.244 464 G HA3 -0.245 3.713 3.960 -0.003 0.000 0.244 464 G C -0.061 174.804 174.900 -0.057 0.000 0.982 464 G CA 0.139 45.208 45.100 -0.052 0.000 0.641 464 G HN 0.599 nan 8.290 nan 0.000 0.527 465 E N 1.303 121.455 120.200 -0.081 0.000 2.349 465 E HA 0.403 4.751 4.350 -0.003 0.000 0.265 465 E C -0.128 176.391 176.600 -0.135 0.000 1.064 465 E CA -0.526 55.829 56.400 -0.075 0.000 0.886 465 E CB 1.199 30.840 29.700 -0.099 0.000 1.036 465 E HN 0.440 nan 8.360 nan 0.000 0.413 466 E N 1.710 121.852 120.200 -0.096 0.000 2.290 466 E HA 0.200 4.548 4.350 -0.003 0.000 0.277 466 E C -0.954 175.525 176.600 -0.202 0.000 1.035 466 E CA -0.472 55.854 56.400 -0.124 0.000 0.873 466 E CB 0.985 30.681 29.700 -0.006 0.000 1.029 466 E HN 0.310 nan 8.360 nan 0.000 0.419 467 V N 7.417 127.052 119.914 -0.465 0.000 2.398 467 V HA 0.472 4.590 4.120 -0.003 0.000 0.286 467 V C -0.187 175.644 176.094 -0.438 0.000 1.026 467 V CA -0.522 61.400 62.300 -0.629 0.000 0.868 467 V CB 0.493 31.625 31.823 -1.151 0.000 0.982 467 V HN 0.648 nan 8.190 nan 0.000 0.443 468 W N 4.392 125.307 121.300 -0.643 0.000 2.988 468 W HA 0.755 5.413 4.660 -0.003 0.000 0.355 468 W C -2.574 173.514 176.519 -0.718 0.000 1.233 468 W CA -1.556 55.466 57.345 -0.538 0.000 1.176 468 W CB 1.302 30.628 29.460 -0.224 0.000 1.477 468 W HN 0.342 nan 8.180 nan 0.000 0.582 469 F N 1.988 122.018 119.950 0.134 0.000 2.565 469 F HA 0.289 4.814 4.527 -0.003 0.000 0.313 469 F C 0.593 176.421 175.800 0.046 0.000 1.091 469 F CA -0.621 57.325 58.000 -0.090 0.000 0.915 469 F CB 1.570 40.576 39.000 0.010 0.000 1.208 469 F HN 0.207 nan 8.300 nan 0.000 0.453 470 D N 0.221 120.635 120.400 0.022 0.000 2.440 470 D HA 0.067 4.706 4.640 -0.003 0.000 0.269 470 D C 0.975 177.381 176.300 0.177 0.000 1.249 470 D CA -0.377 53.729 54.000 0.176 0.000 1.055 470 D CB 0.220 41.063 40.800 0.073 0.000 1.104 470 D HN 0.778 nan 8.370 nan 0.000 0.561 471 E N -0.601 119.686 120.200 0.145 0.000 2.268 471 E HA -0.194 4.154 4.350 -0.003 0.000 0.195 471 E C 1.100 177.737 176.600 0.061 0.000 0.995 471 E CA 0.820 57.277 56.400 0.095 0.000 0.836 471 E CB -0.311 29.433 29.700 0.074 0.000 0.763 471 E HN 0.371 nan 8.360 nan 0.000 0.491 472 K N 0.056 120.498 120.400 0.069 0.000 2.417 472 K HA 0.128 4.446 4.320 -0.003 0.000 0.196 472 K C 0.821 177.467 176.600 0.077 0.000 1.023 472 K CA 0.380 56.706 56.287 0.065 0.000 1.122 472 K CB 0.590 33.131 32.500 0.069 0.000 0.850 472 K HN 0.339 nan 8.250 nan 0.000 0.521 473 G N 1.979 110.821 108.800 0.070 0.000 2.148 473 G HA2 -0.215 3.743 3.960 -0.003 0.000 0.254 473 G HA3 -0.215 3.743 3.960 -0.003 0.000 0.254 473 G C -0.402 174.592 174.900 0.156 0.000 0.981 473 G CA 0.093 45.228 45.100 0.057 0.000 0.670 473 G HN 0.283 nan 8.290 nan 0.000 0.528 474 D N 0.587 121.051 120.400 0.107 0.000 2.283 474 D HA 0.653 5.291 4.640 -0.003 0.000 0.248 474 D C 0.742 176.981 176.300 -0.101 0.000 1.072 474 D CA 0.703 54.729 54.000 0.044 0.000 0.929 474 D CB 1.489 42.300 40.800 0.018 0.000 1.182 474 D HN 0.578 nan 8.370 nan 0.000 0.433 475 A N 2.177 124.914 122.820 -0.138 0.000 2.279 475 A HA 0.617 4.935 4.320 -0.003 0.000 0.303 475 A C -2.288 175.083 177.584 -0.356 0.000 1.108 475 A CA -1.134 50.706 52.037 -0.328 0.000 0.830 475 A CB 0.272 19.153 19.000 -0.198 0.000 1.106 475 A HN 0.357 nan 8.150 nan 0.000 0.493 476 P HA 0.311 nan 4.420 nan 0.000 0.272 476 P C 0.004 177.230 177.300 -0.123 0.000 1.230 476 P CA 0.134 63.069 63.100 -0.275 0.000 0.788 476 P CB 0.622 32.153 31.700 -0.281 0.000 0.949 477 G N 1.260 110.078 108.800 0.030 0.000 2.416 477 G HA2 0.601 4.560 3.960 -0.003 0.000 0.324 477 G HA3 0.601 4.560 3.960 -0.003 0.000 0.324 477 G C -0.782 174.120 174.900 0.004 0.000 1.194 477 G CA -0.717 44.394 45.100 0.017 0.000 0.922 477 G HN 0.346 nan 8.290 nan 0.000 0.467 478 R N 1.580 121.920 120.500 -0.266 0.000 2.473 478 R HA 0.360 4.698 4.340 -0.003 0.000 0.303 478 R C -1.550 174.629 176.300 -0.201 0.000 1.002 478 R CA -0.565 55.475 56.100 -0.101 0.000 0.884 478 R CB 1.823 32.085 30.300 -0.064 0.000 1.173 478 R HN 0.614 nan 8.270 nan 0.000 0.464 479 Y N 0.471 120.945 120.300 0.289 0.000 2.485 479 Y HA 0.294 4.842 4.550 -0.003 0.000 0.345 479 Y C 0.195 176.215 175.900 0.200 0.000 0.998 479 Y CA -1.071 57.152 58.100 0.205 0.000 1.059 479 Y CB 1.760 40.306 38.460 0.144 0.000 1.234 479 Y HN 0.360 nan 8.280 nan 0.000 0.461 480 D N 2.715 123.304 120.400 0.316 0.000 2.255 480 D HA 0.292 4.930 4.640 -0.003 0.000 0.249 480 D C -0.427 175.937 176.300 0.107 0.000 1.078 480 D CA 0.027 54.167 54.000 0.233 0.000 0.896 480 D CB 1.469 42.430 40.800 0.269 0.000 1.194 480 D HN 0.245 nan 8.370 nan 0.000 0.429 481 I N 2.208 122.760 120.570 -0.030 0.000 2.354 481 I HA 0.343 4.511 4.170 -0.003 0.000 0.292 481 I C 0.347 176.380 176.117 -0.140 0.000 0.989 481 I CA -0.369 60.890 61.300 -0.068 0.000 1.188 481 I CB 0.817 38.800 38.000 -0.028 0.000 1.342 481 I HN 0.197 nan 8.210 nan 0.000 0.457 482 M N 5.526 125.074 119.600 -0.087 0.000 2.662 482 M HA 0.428 4.906 4.480 -0.003 0.000 0.310 482 M C -0.358 175.919 176.300 -0.037 0.000 1.204 482 M CA -0.488 54.791 55.300 -0.035 0.000 0.891 482 M CB 2.973 35.590 32.600 0.028 0.000 1.732 482 M HN 0.489 nan 8.290 nan 0.000 0.467 483 N N 1.640 120.346 118.700 0.010 0.000 2.480 483 N HA 0.362 5.100 4.740 -0.003 0.000 0.289 483 N C -2.002 173.515 175.510 0.012 0.000 1.073 483 N CA -0.574 52.471 53.050 -0.009 0.000 0.885 483 N CB 1.621 40.106 38.487 -0.003 0.000 1.421 483 N HN 0.556 nan 8.380 nan 0.000 0.503 484 L N 2.957 124.165 121.223 -0.026 0.000 2.455 484 L HA 0.221 4.559 4.340 -0.003 0.000 0.272 484 L C -0.545 176.346 176.870 0.036 0.000 1.174 484 L CA 0.888 55.682 54.840 -0.076 0.000 0.869 484 L CB 0.438 42.416 42.059 -0.135 0.000 1.130 484 L HN 0.577 nan 8.230 nan 0.000 0.474 485 Q N 3.528 123.363 119.800 0.058 0.000 2.379 485 Q HA 0.229 4.567 4.340 -0.003 0.000 0.278 485 Q C -1.703 174.332 176.000 0.059 0.000 1.068 485 Q CA -0.853 55.000 55.803 0.084 0.000 0.816 485 Q CB 2.317 31.075 28.738 0.033 0.000 1.387 485 Q HN 0.552 nan 8.270 nan 0.000 0.413 486 Y N 0.883 121.102 120.300 -0.135 0.000 2.377 486 Y HA 0.074 4.622 4.550 -0.003 0.000 0.330 486 Y C 0.618 176.361 175.900 -0.261 0.000 1.108 486 Y CA 1.213 59.031 58.100 -0.469 0.000 1.308 486 Y CB 1.138 39.285 38.460 -0.523 0.000 1.216 486 Y HN 0.677 nan 8.280 nan 0.000 0.518 487 T N 3.849 117.869 114.554 -0.890 0.000 3.087 487 T HA 0.433 4.781 4.350 -0.003 0.000 0.237 487 T C 0.166 174.555 174.700 -0.520 0.000 0.990 487 T CA 1.141 62.931 62.100 -0.517 0.000 1.160 487 T CB -0.222 68.450 68.868 -0.326 0.000 0.923 487 T HN 0.926 nan 8.240 nan 0.000 0.442 492 Y N 1.252 121.518 120.300 -0.056 0.000 2.341 492 Y HA 0.646 5.194 4.550 -0.003 0.000 0.337 492 Y C -0.303 175.544 175.900 -0.089 0.000 1.014 492 Y CA -0.453 57.620 58.100 -0.044 0.000 1.111 492 Y CB 2.208 40.676 38.460 0.012 0.000 1.194 492 Y HN 0.680 nan 8.280 nan 0.000 0.462 493 D N 1.325 121.733 120.400 0.014 0.000 2.671 493 D HA 0.189 4.827 4.640 -0.003 0.000 0.232 493 D C -1.281 174.994 176.300 -0.042 0.000 1.114 493 D CA -0.729 53.273 54.000 0.003 0.000 0.858 493 D CB 1.517 42.329 40.800 0.021 0.000 1.544 493 D HN 0.406 nan 8.370 nan 0.000 0.471 494 Y N 0.673 121.019 120.300 0.076 0.000 2.640 494 Y HA 0.215 4.763 4.550 -0.003 0.000 0.355 494 Y C 0.492 176.418 175.900 0.044 0.000 1.088 494 Y CA -0.347 57.778 58.100 0.042 0.000 1.443 494 Y CB 0.412 38.888 38.460 0.027 0.000 1.224 494 Y HN -0.044 nan 8.280 nan 0.000 0.516 495 V N 3.776 123.778 119.914 0.146 0.000 2.461 495 V HA 0.003 4.121 4.120 -0.003 0.000 0.275 495 V C 0.132 176.306 176.094 0.134 0.000 1.047 495 V CA -0.817 61.555 62.300 0.121 0.000 0.955 495 V CB 0.428 32.294 31.823 0.071 0.000 0.988 495 V HN 0.627 nan 8.190 nan 0.000 0.471 496 H N 4.350 123.461 119.070 0.068 0.000 2.975 496 H HA 0.247 4.801 4.556 -0.003 0.000 0.303 496 H C 0.688 176.051 175.328 0.060 0.000 1.023 496 H CA 0.430 56.515 56.048 0.062 0.000 1.473 496 H CB 1.094 30.889 29.762 0.056 0.000 1.498 496 H HN 0.491 nan 8.280 nan 0.000 0.549 497 V N 1.971 121.728 119.914 -0.261 0.000 3.477 497 V HA 0.620 4.738 4.120 -0.003 0.000 0.297 497 V C 0.844 176.850 176.094 -0.147 0.000 1.433 497 V CA 0.599 62.833 62.300 -0.110 0.000 1.052 497 V CB -0.035 31.775 31.823 -0.022 0.000 0.895 497 V HN 0.959 nan 8.190 nan 0.000 0.438 498 G N 0.386 108.939 108.800 -0.411 0.000 2.351 498 G HA2 0.490 4.448 3.960 -0.003 0.000 0.279 498 G HA3 0.490 4.448 3.960 -0.003 0.000 0.279 498 G C -0.611 174.216 174.900 -0.121 0.000 1.297 498 G CA 0.392 45.404 45.100 -0.147 0.000 0.886 498 G HN 1.127 nan 8.290 nan 0.000 0.493 499 T N -3.374 111.233 114.554 0.089 0.000 2.868 499 T HA 0.607 4.955 4.350 -0.003 0.000 0.306 499 T C -1.987 172.889 174.700 0.293 0.000 1.224 499 T CA -0.427 61.798 62.100 0.208 0.000 1.012 499 T CB 2.472 71.482 68.868 0.236 0.000 1.221 499 T HN 1.370 nan 8.240 nan 0.000 0.499 500 W N 2.711 124.124 121.300 0.188 0.000 2.411 500 W HA 0.562 5.220 4.660 -0.003 0.000 0.317 500 W C -0.889 175.767 176.519 0.228 0.000 1.030 500 W CA -0.532 56.936 57.345 0.204 0.000 1.239 500 W CB 0.897 30.498 29.460 0.234 0.000 1.304 500 W HN 0.921 nan 8.180 nan 0.000 0.437 501 H N 6.069 125.017 119.070 -0.202 0.000 2.866 501 H HA 0.159 4.713 4.556 -0.003 0.000 0.287 501 H C -0.210 174.865 175.328 -0.422 0.000 1.106 501 H CA -0.026 55.922 56.048 -0.167 0.000 1.396 501 H CB 0.588 30.296 29.762 -0.090 0.000 1.469 501 H HN 0.779 nan 8.280 nan 0.000 0.500 502 E N 3.208 123.040 120.200 -0.613 0.000 2.297 502 E HA -0.249 4.099 4.350 -0.003 0.000 0.228 502 E C 0.872 177.115 176.600 -0.594 0.000 1.213 502 E CA 0.715 56.831 56.400 -0.473 0.000 0.712 502 E CB -1.371 28.145 29.700 -0.307 0.000 1.202 502 E HN 1.132 nan 8.360 nan 0.000 0.376 503 G N -1.821 106.132 108.800 -1.412 0.000 2.213 503 G HA2 -0.283 3.676 3.960 -0.003 0.000 0.226 503 G HA3 -0.283 3.676 3.960 -0.003 0.000 0.226 503 G C 0.219 174.668 174.900 -0.752 0.000 0.992 503 G CA -0.091 44.520 45.100 -0.815 0.000 0.632 503 G HN 0.411 nan 8.290 nan 0.000 0.511 504 V N 1.865 121.273 119.914 -0.844 0.000 2.357 504 V HA 0.687 4.805 4.120 -0.003 0.000 0.284 504 V C 0.126 175.990 176.094 -0.383 0.000 1.018 504 V CA -0.765 61.283 62.300 -0.420 0.000 0.841 504 V CB 1.545 33.252 31.823 -0.194 0.000 0.991 504 V HN 0.446 nan 8.190 nan 0.000 0.437 505 L N 5.267 126.399 121.223 -0.152 0.000 2.305 505 L HA 0.598 4.937 4.340 -0.003 0.000 0.281 505 L C -0.210 176.686 176.870 0.043 0.000 1.085 505 L CA 0.514 55.395 54.840 0.068 0.000 0.813 505 L CB 1.043 43.238 42.059 0.227 0.000 1.157 505 L HN 0.712 nan 8.230 nan 0.000 0.436 506 N N 5.380 124.124 118.700 0.073 0.000 2.480 506 N HA 0.518 5.256 4.740 -0.003 0.000 0.289 506 N C -1.670 173.882 175.510 0.069 0.000 1.073 506 N CA -0.293 52.787 53.050 0.050 0.000 0.885 506 N CB 0.955 39.460 38.487 0.029 0.000 1.421 506 N HN 0.587 nan 8.380 nan 0.000 0.503 507 I N 0.919 121.529 120.570 0.067 0.000 2.647 507 I HA 0.230 4.398 4.170 -0.003 0.000 0.295 507 I C -0.525 175.643 176.117 0.085 0.000 1.078 507 I CA -0.927 60.424 61.300 0.085 0.000 1.048 507 I CB 2.099 40.185 38.000 0.144 0.000 1.239 507 I HN 0.378 nan 8.210 nan 0.000 0.421 508 D N 4.993 125.441 120.400 0.081 0.000 2.455 508 D HA 0.028 4.666 4.640 -0.003 0.000 0.234 508 D C 0.724 177.089 176.300 0.108 0.000 1.224 508 D CA 0.161 54.209 54.000 0.081 0.000 0.999 508 D CB 0.504 41.347 40.800 0.070 0.000 1.072 508 D HN 0.349 nan 8.370 nan 0.000 0.514 509 D N 2.056 122.536 120.400 0.135 0.000 2.158 509 D HA -0.264 4.374 4.640 -0.003 0.000 0.197 509 D C 1.997 178.372 176.300 0.125 0.000 0.995 509 D CA 1.575 55.689 54.000 0.190 0.000 0.846 509 D CB -0.520 40.405 40.800 0.208 0.000 0.941 509 D HN 0.691 nan 8.370 nan 0.000 0.456 510 Y N 1.032 121.385 120.300 0.088 0.000 2.181 510 Y HA -0.140 4.408 4.550 -0.003 0.000 0.288 510 Y C 2.435 178.368 175.900 0.056 0.000 1.146 510 Y CA 2.029 60.168 58.100 0.065 0.000 1.164 510 Y CB -0.795 37.696 38.460 0.052 0.000 0.982 510 Y HN -0.005 nan 8.280 nan 0.000 0.515 511 K N -0.400 120.034 120.400 0.058 0.000 2.155 511 K HA 0.046 4.365 4.320 -0.003 0.000 0.203 511 K C 0.958 177.584 176.600 0.044 0.000 1.052 511 K CA 0.505 56.822 56.287 0.049 0.000 0.948 511 K CB -0.257 32.275 32.500 0.053 0.000 0.728 511 K HN 0.595 nan 8.250 nan 0.000 0.448 512 I N 0.000 120.600 120.570 0.050 0.000 2.984 512 I HA 0.000 4.168 4.170 -0.003 0.000 0.288 512 I CA 0.000 61.316 61.300 0.027 0.000 1.566 512 I CB 0.000 38.023 38.000 0.038 0.000 1.214 512 I HN 0.000 nan 8.210 nan 0.000 0.494