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 1ewt_1_A DATA FIRST_RESID 35 DATA SEQUENCE QRSVARMDGD VIIGALFSVH HQPPAEKVPE RKcGEIREQY GIQRVEAMFH DATA SEQUENCE TLDKINADPV LLPNITLGSE IRDScWHSSV ALEQSIEFIR DSLISIRXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXK PIAGVIGPGS SSVAIQVQNL LQLFDIPQIA DATA SEQUENCE YSATSIDLSD KTLYKYFLRV VPSDTLQARA MLDIVKRYNW TYVSAVHTEG DATA SEQUENCE NYGESGMDAF KELAAQEGLC IAHSDKIYSN AGEKSFDRLL RKLRERLPKA DATA SEQUENCE RVVVCFCEGM TVRGLLSAMR RLGVVGEFSL IGSDGWADRD EVIEGYEVEA DATA SEQUENCE NGGITIKLQS PEVRSFDDYF LKLRLDTNTR NPWFPEFWQH RFQcRLPGHL DATA SEQUENCE LENPNFKKVc TGNESLEENY VQDSKMGFVI NAIYAMAHGL QNMHHALcPG DATA SEQUENCE HVGLcDAMKP IDGRKLLDFL IKSSFVGVSG EEVWFDEKGD APGRYDIMNL DATA SEQUENCE QYTEANRYDY 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 0.000 176.015 176.000 0.025 0.000 1.003 35 Q CA 0.000 55.809 55.803 0.010 0.000 1.022 35 Q CB 0.000 28.745 28.738 0.012 0.000 1.108 36 R N 1.312 121.831 120.500 0.030 0.000 2.490 36 R HA 0.514 4.854 4.340 -0.001 0.000 0.278 36 R C -0.640 175.711 176.300 0.085 0.000 1.069 36 R CA -0.012 56.129 56.100 0.069 0.000 1.080 36 R CB 1.011 31.352 30.300 0.068 0.000 1.030 36 R HN 0.145 nan 8.270 nan 0.000 0.491 37 S N 1.271 117.059 115.700 0.146 0.000 2.579 37 S HA 0.237 4.706 4.470 -0.001 0.000 0.275 37 S C -0.639 173.988 174.600 0.045 0.000 1.345 37 S CA -0.538 57.677 58.200 0.024 0.000 1.031 37 S CB 1.268 64.390 63.200 -0.130 0.000 0.892 37 S HN 0.367 nan 8.310 nan 0.000 0.529 38 V N 1.278 121.105 119.914 -0.147 0.000 2.733 38 V HA 0.643 4.762 4.120 -0.001 0.000 0.306 38 V C -0.196 175.807 176.094 -0.151 0.000 1.084 38 V CA -1.038 61.228 62.300 -0.056 0.000 0.905 38 V CB 1.772 33.596 31.823 0.002 0.000 1.010 38 V HN 0.976 nan 8.190 nan 0.000 0.424 39 A N 5.274 128.084 122.820 -0.018 0.000 2.276 39 A HA 0.803 5.122 4.320 -0.001 0.000 0.300 39 A C 0.023 177.752 177.584 0.241 0.000 1.235 39 A CA -0.372 51.748 52.037 0.138 0.000 0.867 39 A CB 0.333 19.526 19.000 0.323 0.000 1.137 39 A HN 0.797 nan 8.150 nan 0.000 0.527 40 R N 1.621 122.276 120.500 0.259 0.000 2.686 40 R HA 0.673 5.013 4.340 -0.001 0.000 0.286 40 R C -1.100 175.351 176.300 0.252 0.000 0.969 40 R CA -0.555 55.676 56.100 0.219 0.000 0.898 40 R CB 2.276 32.637 30.300 0.102 0.000 1.183 40 R HN 0.866 nan 8.270 nan 0.000 0.456 41 M N 2.092 121.838 119.600 0.243 0.000 2.224 41 M HA 0.263 4.743 4.480 -0.001 0.000 0.281 41 M C -1.628 174.730 176.300 0.097 0.000 1.025 41 M CA -0.659 54.737 55.300 0.160 0.000 0.954 41 M CB 2.104 34.868 32.600 0.273 0.000 1.639 41 M HN 0.485 nan 8.290 nan 0.000 0.461 42 D N 2.653 123.080 120.400 0.045 0.000 2.358 42 D HA 0.812 5.451 4.640 -0.001 0.000 0.244 42 D C 0.087 176.397 176.300 0.017 0.000 1.163 42 D CA 0.913 54.930 54.000 0.028 0.000 0.945 42 D CB 1.321 42.128 40.800 0.011 0.000 1.152 42 D HN 0.882 nan 8.370 nan 0.000 0.451 43 G N 0.382 109.185 108.800 0.006 0.000 2.428 43 G HA2 0.102 4.061 3.960 -0.001 0.000 0.305 43 G HA3 0.102 4.061 3.960 -0.001 0.000 0.305 43 G C -0.412 174.479 174.900 -0.015 0.000 1.260 43 G CA -0.332 44.763 45.100 -0.008 0.000 0.853 43 G HN 0.446 nan 8.290 nan 0.000 0.480 44 D N -1.140 119.243 120.400 -0.027 0.000 2.323 44 D HA 0.163 4.802 4.640 -0.001 0.000 0.218 44 D C 0.603 176.883 176.300 -0.033 0.000 0.973 44 D CA 0.983 54.965 54.000 -0.031 0.000 0.890 44 D CB 1.298 42.074 40.800 -0.041 0.000 1.011 44 D HN 0.124 nan 8.370 nan 0.000 0.499 45 V N 2.839 122.728 119.914 -0.042 0.000 2.444 45 V HA 0.243 4.362 4.120 -0.001 0.000 0.294 45 V C -0.316 175.755 176.094 -0.038 0.000 1.022 45 V CA -0.725 61.549 62.300 -0.044 0.000 0.850 45 V CB 2.544 34.329 31.823 -0.063 0.000 0.992 45 V HN -0.029 nan 8.190 nan 0.000 0.426 46 I N 5.830 126.384 120.570 -0.027 0.000 2.297 46 I HA 0.383 4.552 4.170 -0.001 0.000 0.291 46 I C 0.216 176.309 176.117 -0.039 0.000 1.033 46 I CA -0.381 60.910 61.300 -0.015 0.000 1.253 46 I CB 1.193 39.201 38.000 0.013 0.000 1.396 46 I HN 0.474 nan 8.210 nan 0.000 0.476 47 I N 5.670 126.210 120.570 -0.050 0.000 2.452 47 I HA 0.253 4.422 4.170 -0.001 0.000 0.287 47 I C 1.010 177.067 176.117 -0.099 0.000 1.079 47 I CA -0.012 61.235 61.300 -0.089 0.000 1.387 47 I CB 0.878 38.826 38.000 -0.086 0.000 1.404 47 I HN 0.605 nan 8.210 nan 0.000 0.522 48 G N 4.864 113.542 108.800 -0.204 0.000 2.372 48 G HA2 0.708 4.668 3.960 -0.001 0.000 0.323 48 G HA3 0.708 4.668 3.960 -0.001 0.000 0.323 48 G C -0.789 173.896 174.900 -0.358 0.000 1.152 48 G CA -0.364 44.578 45.100 -0.263 0.000 0.906 48 G HN 0.768 nan 8.290 nan 0.000 0.460 49 A N 2.150 124.855 122.820 -0.191 0.000 2.413 49 A HA 0.823 5.142 4.320 -0.001 0.000 0.307 49 A C -0.764 176.664 177.584 -0.261 0.000 1.087 49 A CA -0.668 51.147 52.037 -0.371 0.000 0.750 49 A CB 1.439 20.067 19.000 -0.619 0.000 1.296 49 A HN 0.665 nan 8.150 nan 0.000 0.423 50 L N 1.980 122.982 121.223 -0.367 0.000 2.316 50 L HA 0.522 4.862 4.340 -0.001 0.000 0.280 50 L C -1.549 175.221 176.870 -0.167 0.000 1.006 50 L CA -0.193 54.556 54.840 -0.151 0.000 0.836 50 L CB 0.868 42.917 42.059 -0.016 0.000 1.221 50 L HN 0.586 nan 8.230 nan 0.000 0.418 51 F N 0.592 120.608 119.950 0.111 0.000 2.508 51 F HA 0.244 4.770 4.527 -0.001 0.000 0.325 51 F C 0.793 176.643 175.800 0.082 0.000 1.090 51 F CA -1.288 56.782 58.000 0.116 0.000 0.945 51 F CB 2.166 41.204 39.000 0.063 0.000 1.156 51 F HN 0.246 nan 8.300 nan 0.000 0.463 52 S N 2.373 118.325 115.700 0.421 0.000 3.455 52 S HA 0.170 4.640 4.470 -0.001 0.000 0.288 52 S C 0.908 175.559 174.600 0.086 0.000 1.231 52 S CA -0.377 58.013 58.200 0.317 0.000 1.031 52 S CB -0.436 63.127 63.200 0.604 0.000 1.570 52 S HN 0.456 nan 8.310 nan 0.000 0.519 53 V N 3.972 123.854 119.914 -0.054 0.000 2.453 53 V HA 0.031 4.150 4.120 -0.001 0.000 0.247 53 V C 0.596 176.505 176.094 -0.307 0.000 1.048 53 V CA 1.389 63.505 62.300 -0.306 0.000 1.049 53 V CB -0.707 30.663 31.823 -0.755 0.000 0.672 53 V HN 0.785 nan 8.190 nan 0.000 0.457 54 H N -2.155 116.785 119.070 -0.217 0.000 2.679 54 H HA 0.547 5.102 4.556 -0.001 0.000 0.367 54 H C 0.033 175.284 175.328 -0.128 0.000 1.162 54 H CA -0.976 54.968 56.048 -0.174 0.000 1.181 54 H CB 0.674 30.385 29.762 -0.085 0.000 1.693 54 H HN 0.126 nan 8.280 nan 0.000 0.538 55 H N 0.685 119.783 119.070 0.046 0.000 2.801 55 H HA -0.012 4.543 4.556 -0.001 0.000 0.377 55 H C 0.298 175.649 175.328 0.039 0.000 1.304 55 H CA 0.138 56.171 56.048 -0.025 0.000 1.451 55 H CB 0.723 30.433 29.762 -0.087 0.000 1.474 55 H HN 0.692 nan 8.280 nan 0.000 0.620 56 Q N 1.195 121.097 119.800 0.170 0.000 2.354 56 Q HA 0.317 4.657 4.340 -0.001 0.000 0.244 56 Q C -2.615 173.416 176.000 0.051 0.000 0.969 56 Q CA -1.830 54.033 55.803 0.099 0.000 0.885 56 Q CB 0.081 28.808 28.738 -0.020 0.000 1.241 56 Q HN 0.208 nan 8.270 nan 0.000 0.461 57 P HA 0.084 nan 4.420 nan 0.000 0.266 57 P C -2.383 174.923 177.300 0.010 0.000 1.195 57 P CA -0.662 62.477 63.100 0.066 0.000 0.768 57 P CB -0.158 31.616 31.700 0.124 0.000 0.838 58 P HA -0.076 nan 4.420 nan 0.000 0.268 58 P C 0.775 178.070 177.300 -0.009 0.000 1.208 58 P CA 0.291 63.380 63.100 -0.018 0.000 0.777 58 P CB 0.336 32.029 31.700 -0.012 0.000 0.875 59 A N 3.600 126.404 122.820 -0.026 0.000 1.923 59 A HA -0.278 4.042 4.320 -0.001 0.000 0.222 59 A C 1.727 179.317 177.584 0.011 0.000 1.258 59 A CA 2.354 54.382 52.037 -0.014 0.000 0.670 59 A CB -1.172 17.813 19.000 -0.025 0.000 0.834 59 A HN 0.713 nan 8.150 nan 0.000 0.470 60 E N -1.171 119.034 120.200 0.008 0.000 2.489 60 E HA -0.027 4.323 4.350 -0.001 0.000 0.193 60 E C 0.746 177.359 176.600 0.022 0.000 1.057 60 E CA 0.587 56.996 56.400 0.015 0.000 0.866 60 E CB -0.034 29.671 29.700 0.007 0.000 0.916 60 E HN 0.501 nan 8.360 nan 0.000 0.500 61 K N 0.846 121.264 120.400 0.029 0.000 2.358 61 K HA 0.178 4.497 4.320 -0.001 0.000 0.200 61 K C 1.886 178.517 176.600 0.052 0.000 1.030 61 K CA 0.097 56.404 56.287 0.034 0.000 1.097 61 K CB 0.480 32.998 32.500 0.029 0.000 0.862 61 K HN -0.010 nan 8.250 nan 0.000 0.534 62 V N 2.099 122.058 119.914 0.075 0.000 2.317 62 V HA -0.234 3.885 4.120 -0.001 0.000 0.251 62 V C -0.751 175.378 176.094 0.057 0.000 1.065 62 V CA 2.013 64.380 62.300 0.112 0.000 1.049 62 V CB -1.375 30.550 31.823 0.170 0.000 0.651 62 V HN 0.159 nan 8.190 nan 0.000 0.450 63 P HA -0.205 nan 4.420 nan 0.000 0.213 63 P C 1.552 178.860 177.300 0.014 0.000 1.170 63 P CA 1.865 64.976 63.100 0.019 0.000 0.902 63 P CB -0.167 31.544 31.700 0.017 0.000 0.789 64 E N -0.764 119.447 120.200 0.018 0.000 2.511 64 E HA -0.015 4.335 4.350 -0.001 0.000 0.196 64 E C 0.063 176.673 176.600 0.017 0.000 1.066 64 E CA -0.071 56.338 56.400 0.015 0.000 0.871 64 E CB -0.529 29.180 29.700 0.015 0.000 0.863 64 E HN 0.068 nan 8.360 nan 0.000 0.520 65 R N 0.959 121.475 120.500 0.027 0.000 3.333 65 R HA -0.132 4.208 4.340 -0.001 0.000 0.256 65 R C -0.494 175.825 176.300 0.031 0.000 1.010 65 R CA 0.603 56.723 56.100 0.034 0.000 0.680 65 R CB -1.217 29.090 30.300 0.011 0.000 1.102 65 R HN 0.113 nan 8.270 nan 0.000 0.440 66 K N 1.617 122.037 120.400 0.034 0.000 2.268 66 K HA 0.187 4.506 4.320 -0.001 0.000 0.276 66 K C 0.043 176.662 176.600 0.031 0.000 1.080 66 K CA -0.319 55.982 56.287 0.023 0.000 0.910 66 K CB 0.608 33.121 32.500 0.021 0.000 1.163 66 K HN 0.219 nan 8.250 nan 0.000 0.465 67 c N 2.392 121.000 118.600 0.013 0.000 2.563 67 c HA 0.437 5.006 4.570 -0.001 0.000 0.358 67 c C 1.725 175.848 174.090 0.056 0.000 1.336 67 c CA -0.722 55.630 56.329 0.039 0.000 2.454 67 c CB 0.393 42.910 42.510 0.012 0.000 2.448 67 c HN 0.936 nan 8.230 nan 0.000 0.670 68 G N -0.227 108.637 108.800 0.108 0.000 2.666 68 G HA2 0.307 4.267 3.960 -0.001 0.000 0.207 68 G HA3 0.307 4.267 3.960 -0.001 0.000 0.207 68 G C -0.334 174.674 174.900 0.181 0.000 1.481 68 G CA -0.275 44.896 45.100 0.119 0.000 1.071 68 G HN 0.844 nan 8.290 nan 0.000 0.572 69 E N -0.867 119.415 120.200 0.138 0.000 2.404 69 E HA 0.155 4.505 4.350 -0.001 0.000 0.261 69 E C 0.196 176.746 176.600 -0.084 0.000 1.074 69 E CA -0.273 56.152 56.400 0.041 0.000 0.917 69 E CB 0.836 30.550 29.700 0.024 0.000 0.965 69 E HN 0.237 nan 8.360 nan 0.000 0.433 70 I N 2.241 122.611 120.570 -0.334 0.000 3.060 70 I HA 0.054 4.224 4.170 -0.001 0.000 0.285 70 I C 0.057 175.934 176.117 -0.401 0.000 1.190 70 I CA 0.277 61.248 61.300 -0.548 0.000 1.363 70 I CB 0.362 38.071 38.000 -0.485 0.000 1.396 70 I HN 0.491 nan 8.210 nan 0.000 0.607 71 R N 4.352 124.617 120.500 -0.392 0.000 2.621 71 R HA 0.208 4.548 4.340 -0.001 0.000 0.292 71 R C 0.046 176.226 176.300 -0.200 0.000 0.969 71 R CA -0.573 55.350 56.100 -0.294 0.000 0.887 71 R CB 2.045 32.094 30.300 -0.419 0.000 1.180 71 R HN 0.646 nan 8.270 nan 0.000 0.450 72 E N 1.656 121.800 120.200 -0.093 0.000 2.079 72 E HA -0.119 4.230 4.350 -0.001 0.000 0.191 72 E C 0.744 177.228 176.600 -0.193 0.000 0.961 72 E CA 0.848 57.168 56.400 -0.133 0.000 0.823 72 E CB 0.456 30.209 29.700 0.089 0.000 0.789 72 E HN 0.476 nan 8.360 nan 0.000 0.459 73 Q N -0.045 119.684 119.800 -0.117 0.000 1.941 73 Q HA -0.124 4.215 4.340 -0.001 0.000 0.201 73 Q C 1.534 177.348 176.000 -0.311 0.000 0.982 73 Q CA 1.763 57.441 55.803 -0.208 0.000 0.839 73 Q CB -0.392 28.274 28.738 -0.120 0.000 0.904 73 Q HN 0.353 nan 8.270 nan 0.000 0.427 74 Y N -0.426 119.725 120.300 -0.248 0.000 2.619 74 Y HA 0.136 4.685 4.550 -0.001 0.000 0.308 74 Y C 1.269 177.043 175.900 -0.209 0.000 1.192 74 Y CA 0.588 58.568 58.100 -0.200 0.000 1.319 74 Y CB -0.066 38.289 38.460 -0.175 0.000 1.030 74 Y HN 0.185 nan 8.280 nan 0.000 0.517 75 G N -1.175 107.517 108.800 -0.179 0.000 2.673 75 G HA2 0.061 4.020 3.960 -0.001 0.000 0.185 75 G HA3 0.061 4.020 3.960 -0.001 0.000 0.185 75 G C 1.040 175.778 174.900 -0.270 0.000 1.731 75 G CA -0.025 44.947 45.100 -0.214 0.000 0.788 75 G HN -0.042 nan 8.290 nan 0.000 0.793 76 I N 1.802 122.197 120.570 -0.292 0.000 2.236 76 I HA -0.228 3.941 4.170 -0.001 0.000 0.249 76 I C 2.787 178.813 176.117 -0.152 0.000 1.102 76 I CA 1.504 62.662 61.300 -0.237 0.000 1.365 76 I CB -1.159 36.437 38.000 -0.674 0.000 1.051 76 I HN 0.415 nan 8.210 nan 0.000 0.420 77 Q N 0.217 119.808 119.800 -0.348 0.000 2.020 77 Q HA -0.190 4.149 4.340 -0.001 0.000 0.202 77 Q C 2.429 178.270 176.000 -0.266 0.000 0.982 77 Q CA 1.425 57.002 55.803 -0.375 0.000 0.838 77 Q CB -0.224 28.213 28.738 -0.502 0.000 0.899 77 Q HN 0.510 nan 8.270 nan 0.000 0.423 78 R N 0.105 120.299 120.500 -0.509 0.000 2.083 78 R HA -0.138 4.201 4.340 -0.001 0.000 0.237 78 R C 2.430 178.400 176.300 -0.549 0.000 1.137 78 R CA 1.389 57.012 56.100 -0.795 0.000 0.951 78 R CB -0.610 28.842 30.300 -1.413 0.000 0.851 78 R HN 0.089 nan 8.270 nan 0.000 0.434 79 V N 1.637 121.390 119.914 -0.268 0.000 2.231 79 V HA -0.283 3.837 4.120 -0.001 0.000 0.248 79 V C 2.267 178.461 176.094 0.167 0.000 1.054 79 V CA 1.944 64.319 62.300 0.125 0.000 1.015 79 V CB -0.433 31.553 31.823 0.272 0.000 0.638 79 V HN 0.329 nan 8.190 nan 0.000 0.444 80 E N -0.043 120.379 120.200 0.369 0.000 2.153 80 E HA -0.189 4.160 4.350 -0.001 0.000 0.194 80 E C 2.300 179.313 176.600 0.688 0.000 0.988 80 E CA 1.421 58.239 56.400 0.697 0.000 0.811 80 E CB -0.518 29.674 29.700 0.821 0.000 0.746 80 E HN 0.613 nan 8.360 nan 0.000 0.466 81 A N 1.303 124.373 122.820 0.416 0.000 1.877 81 A HA -0.187 4.133 4.320 -0.001 0.000 0.216 81 A C 2.267 179.989 177.584 0.231 0.000 1.186 81 A CA 1.875 54.071 52.037 0.265 0.000 0.620 81 A CB -0.529 18.325 19.000 -0.245 0.000 0.822 81 A HN 0.293 nan 8.150 nan 0.000 0.443 82 M N -1.485 118.221 119.600 0.177 0.000 2.086 82 M HA -0.071 4.409 4.480 -0.001 0.000 0.261 82 M C 1.946 178.337 176.300 0.152 0.000 1.067 82 M CA 1.846 57.236 55.300 0.149 0.000 1.116 82 M CB -0.375 32.338 32.600 0.188 0.000 1.348 82 M HN 0.409 nan 8.290 nan 0.000 0.407 83 F N -0.632 119.443 119.950 0.209 0.000 2.065 83 F HA -0.327 4.199 4.527 -0.001 0.000 0.298 83 F C 2.589 178.394 175.800 0.008 0.000 1.112 83 F CA 1.593 59.675 58.000 0.137 0.000 1.212 83 F CB -0.637 38.501 39.000 0.230 0.000 0.975 83 F HN 0.389 nan 8.300 nan 0.000 0.476 84 H N 0.105 119.216 119.070 0.068 0.000 2.267 84 H HA -0.159 4.396 4.556 -0.001 0.000 0.297 84 H C 2.164 177.413 175.328 -0.132 0.000 1.080 84 H CA 2.559 58.417 56.048 -0.315 0.000 1.278 84 H CB -0.771 28.741 29.762 -0.417 0.000 1.365 84 H HN 0.034 nan 8.280 nan 0.000 0.489 85 T N 1.323 115.780 114.554 -0.161 0.000 2.597 85 T HA -0.221 4.129 4.350 -0.001 0.000 0.267 85 T C 2.333 176.843 174.700 -0.318 0.000 1.053 85 T CA 1.840 63.774 62.100 -0.276 0.000 1.165 85 T CB -0.695 68.081 68.868 -0.153 0.000 0.863 85 T HN 0.252 nan 8.240 nan 0.000 0.427 86 L N 0.773 121.888 121.223 -0.181 0.000 2.197 86 L HA -0.197 4.143 4.340 -0.001 0.000 0.215 86 L C 2.509 179.286 176.870 -0.156 0.000 1.095 86 L CA 1.193 55.941 54.840 -0.153 0.000 0.764 86 L CB -0.552 41.494 42.059 -0.021 0.000 0.897 86 L HN 0.248 nan 8.230 nan 0.000 0.436 87 D N -0.150 120.145 120.400 -0.175 0.000 2.091 87 D HA -0.180 4.459 4.640 -0.001 0.000 0.199 87 D C 2.126 178.310 176.300 -0.193 0.000 0.980 87 D CA 1.029 54.929 54.000 -0.167 0.000 0.831 87 D CB 0.023 40.712 40.800 -0.184 0.000 0.987 87 D HN 0.157 nan 8.370 nan 0.000 0.460 88 K N 0.374 120.595 120.400 -0.299 0.000 2.173 88 K HA -0.133 4.187 4.320 -0.001 0.000 0.207 88 K C 2.151 178.675 176.600 -0.126 0.000 1.046 88 K CA 0.845 57.008 56.287 -0.207 0.000 0.929 88 K CB -0.081 32.275 32.500 -0.239 0.000 0.720 88 K HN 0.147 nan 8.250 nan 0.000 0.453 89 I N 0.890 121.352 120.570 -0.181 0.000 2.500 89 I HA -0.205 3.964 4.170 -0.001 0.000 0.252 89 I C 1.294 177.344 176.117 -0.111 0.000 1.142 89 I CA 0.634 61.842 61.300 -0.154 0.000 1.451 89 I CB -0.164 37.677 38.000 -0.264 0.000 1.093 89 I HN 0.171 nan 8.210 nan 0.000 0.430 90 N N 1.008 119.643 118.700 -0.108 0.000 2.521 90 N HA 0.003 4.743 4.740 -0.001 0.000 0.188 90 N C 1.414 176.889 175.510 -0.058 0.000 1.146 90 N CA 0.899 53.901 53.050 -0.080 0.000 0.893 90 N CB 0.272 38.715 38.487 -0.072 0.000 0.975 90 N HN 0.338 nan 8.380 nan 0.000 0.451 91 A N -0.316 122.471 122.820 -0.056 0.000 2.035 91 A HA 0.012 4.332 4.320 -0.001 0.000 0.208 91 A C 0.781 178.352 177.584 -0.020 0.000 1.206 91 A CA -0.137 51.880 52.037 -0.034 0.000 0.773 91 A CB 0.141 19.121 19.000 -0.033 0.000 0.878 91 A HN 0.053 nan 8.150 nan 0.000 0.469 92 D N 1.269 121.657 120.400 -0.021 0.000 2.472 92 D HA 0.056 4.696 4.640 -0.001 0.000 0.248 92 D C -1.480 174.814 176.300 -0.009 0.000 1.174 92 D CA -1.049 52.950 54.000 -0.003 0.000 0.883 92 D CB 1.224 42.029 40.800 0.008 0.000 1.149 92 D HN 0.185 nan 8.370 nan 0.000 0.488 93 P HA -0.048 nan 4.420 nan 0.000 0.240 93 P C 1.285 178.593 177.300 0.013 0.000 1.190 93 P CA 0.149 63.252 63.100 0.004 0.000 0.781 93 P CB 0.611 32.318 31.700 0.010 0.000 0.931 94 V N 0.243 120.168 119.914 0.020 0.000 2.300 94 V HA -0.033 4.086 4.120 -0.001 0.000 0.241 94 V C 1.480 177.591 176.094 0.028 0.000 1.034 94 V CA 0.541 62.863 62.300 0.037 0.000 1.021 94 V CB -1.032 30.821 31.823 0.049 0.000 0.662 94 V HN 0.033 nan 8.190 nan 0.000 0.458 95 L N 1.301 122.523 121.223 -0.002 0.000 2.331 95 L HA 0.387 4.726 4.340 -0.001 0.000 0.278 95 L C 0.132 176.944 176.870 -0.096 0.000 1.106 95 L CA -0.423 54.382 54.840 -0.059 0.000 0.824 95 L CB -0.174 41.813 42.059 -0.119 0.000 1.142 95 L HN 0.298 nan 8.230 nan 0.000 0.443 96 L N 6.577 127.719 121.223 -0.136 0.000 3.887 96 L HA -0.254 4.085 4.340 -0.001 0.000 0.546 96 L C -1.408 175.384 176.870 -0.131 0.000 1.196 96 L CA -0.411 54.322 54.840 -0.178 0.000 0.777 96 L CB -0.784 41.161 42.059 -0.190 0.000 1.346 96 L HN 0.680 nan 8.230 nan 0.000 0.810 97 P HA -0.159 nan 4.420 nan 0.000 0.211 97 P C 0.404 177.672 177.300 -0.054 0.000 1.181 97 P CA 1.689 64.759 63.100 -0.051 0.000 0.929 97 P CB 0.127 31.819 31.700 -0.013 0.000 0.789 98 N N -1.313 117.348 118.700 -0.065 0.000 2.598 98 N HA 0.310 5.049 4.740 -0.001 0.000 0.309 98 N C -0.822 174.647 175.510 -0.068 0.000 1.645 98 N CA 0.000 53.023 53.050 -0.045 0.000 0.936 98 N CB -0.044 38.439 38.487 -0.006 0.000 1.323 98 N HN 0.087 nan 8.380 nan 0.000 0.497 99 I N 0.865 121.373 120.570 -0.103 0.000 2.476 99 I HA 0.188 4.358 4.170 -0.001 0.000 0.281 99 I C -0.061 175.997 176.117 -0.097 0.000 1.040 99 I CA -0.797 60.436 61.300 -0.111 0.000 1.094 99 I CB 1.528 39.424 38.000 -0.174 0.000 1.219 99 I HN 0.092 nan 8.210 nan 0.000 0.450 100 T N 4.711 119.222 114.554 -0.071 0.000 2.884 100 T HA 0.535 4.884 4.350 -0.001 0.000 0.298 100 T C -0.209 174.451 174.700 -0.066 0.000 0.998 100 T CA -0.534 61.528 62.100 -0.064 0.000 1.124 100 T CB 1.134 69.976 68.868 -0.044 0.000 0.931 100 T HN 0.316 nan 8.240 nan 0.000 0.531 101 L N 3.012 124.191 121.223 -0.073 0.000 2.275 101 L HA 0.661 5.000 4.340 -0.001 0.000 0.288 101 L C 0.926 177.777 176.870 -0.033 0.000 1.046 101 L CA -0.589 54.209 54.840 -0.070 0.000 0.805 101 L CB 1.143 43.140 42.059 -0.103 0.000 1.193 101 L HN 1.010 nan 8.230 nan 0.000 0.426 102 G N 1.234 110.025 108.800 -0.014 0.000 2.630 102 G HA2 0.716 4.676 3.960 -0.001 0.000 0.296 102 G HA3 0.716 4.676 3.960 -0.001 0.000 0.296 102 G C -1.167 173.755 174.900 0.037 0.000 1.285 102 G CA -0.350 44.767 45.100 0.028 0.000 0.958 102 G HN 0.578 nan 8.290 nan 0.000 0.479 103 S N -1.298 114.455 115.700 0.088 0.000 2.579 103 S HA 0.685 5.154 4.470 -0.001 0.000 0.272 103 S C -1.319 173.353 174.600 0.119 0.000 1.141 103 S CA -0.771 57.471 58.200 0.071 0.000 0.843 103 S CB 2.414 65.638 63.200 0.039 0.000 1.122 103 S HN 0.749 nan 8.310 nan 0.000 0.468 104 E N 1.367 121.642 120.200 0.125 0.000 2.185 104 E HA 0.540 4.889 4.350 -0.001 0.000 0.261 104 E C -1.361 175.367 176.600 0.214 0.000 0.879 104 E CA -0.688 55.824 56.400 0.186 0.000 0.756 104 E CB 0.922 30.769 29.700 0.246 0.000 1.152 104 E HN 0.691 nan 8.360 nan 0.000 0.416 105 I N 4.671 125.344 120.570 0.172 0.000 2.339 105 I HA 0.416 4.586 4.170 -0.001 0.000 0.290 105 I C 0.171 176.465 176.117 0.295 0.000 0.994 105 I CA -0.601 60.801 61.300 0.171 0.000 1.191 105 I CB 1.309 39.387 38.000 0.131 0.000 1.343 105 I HN 0.383 nan 8.210 nan 0.000 0.458 106 R N 3.029 123.674 120.500 0.241 0.000 2.732 106 R HA 0.328 4.668 4.340 -0.001 0.000 0.278 106 R C -0.845 175.567 176.300 0.187 0.000 0.976 106 R CA -0.913 55.317 56.100 0.217 0.000 0.963 106 R CB 1.577 31.863 30.300 -0.024 0.000 1.150 106 R HN 0.446 nan 8.270 nan 0.000 0.478 107 D N 0.239 120.750 120.400 0.186 0.000 2.317 107 D HA 0.017 4.656 4.640 -0.001 0.000 0.252 107 D C 0.610 176.961 176.300 0.084 0.000 1.174 107 D CA 0.046 54.088 54.000 0.071 0.000 0.866 107 D CB 1.235 42.052 40.800 0.029 0.000 1.127 107 D HN 0.516 nan 8.370 nan 0.000 0.467 108 S N 1.819 117.582 115.700 0.106 0.000 2.501 108 S HA -0.056 4.413 4.470 -0.001 0.000 0.220 108 S C 1.475 176.164 174.600 0.147 0.000 0.997 108 S CA 0.197 58.460 58.200 0.106 0.000 0.919 108 S CB -0.556 62.700 63.200 0.093 0.000 0.778 108 S HN 0.688 nan 8.310 nan 0.000 0.523 109 c N 0.471 119.176 118.600 0.175 0.000 4.233 109 c HA -0.162 4.407 4.570 -0.001 0.000 0.292 109 c C 0.712 175.013 174.090 0.352 0.000 1.469 109 c CA 0.596 57.054 56.329 0.215 0.000 2.013 109 c CB -3.022 39.588 42.510 0.166 0.000 1.282 109 c HN 0.899 nan 8.230 nan 0.000 0.796 110 W N 0.176 121.529 121.300 0.089 0.000 5.963 110 W HA -0.197 4.462 4.660 -0.001 0.000 0.400 110 W C 0.057 176.657 176.519 0.135 0.000 1.530 110 W CA 2.010 59.406 57.345 0.085 0.000 1.004 110 W CB -1.468 28.006 29.460 0.023 0.000 2.706 110 W HN 0.847 nan 8.180 nan 0.000 1.495 111 H N -0.335 118.778 119.070 0.072 0.000 3.087 111 H HA 0.133 4.688 4.556 -0.001 0.000 0.348 111 H C 1.109 176.435 175.328 -0.004 0.000 1.092 111 H CA 0.144 56.219 56.048 0.044 0.000 1.285 111 H CB 1.260 31.075 29.762 0.088 0.000 1.875 111 H HN -0.187 nan 8.280 nan 0.000 0.512 112 S N 1.878 117.580 115.700 0.003 0.000 2.369 112 S HA -0.285 4.184 4.470 -0.001 0.000 0.225 112 S C 2.309 176.782 174.600 -0.212 0.000 1.043 112 S CA 1.904 60.035 58.200 -0.114 0.000 1.074 112 S CB -0.485 62.660 63.200 -0.091 0.000 0.962 112 S HN 0.785 nan 8.310 nan 0.000 0.433 113 S N 1.469 116.877 115.700 -0.487 0.000 2.393 113 S HA -0.188 4.281 4.470 -0.001 0.000 0.234 113 S C 1.834 176.330 174.600 -0.173 0.000 1.064 113 S CA 1.828 59.811 58.200 -0.361 0.000 1.088 113 S CB -0.966 61.910 63.200 -0.540 0.000 0.939 113 S HN 0.311 nan 8.310 nan 0.000 0.448 114 V N 2.260 122.100 119.914 -0.124 0.000 2.426 114 V HA 0.139 4.258 4.120 -0.001 0.000 0.242 114 V C 3.112 179.198 176.094 -0.013 0.000 1.036 114 V CA 1.144 63.427 62.300 -0.028 0.000 1.044 114 V CB -1.343 30.502 31.823 0.036 0.000 0.688 114 V HN 0.668 nan 8.190 nan 0.000 0.462 115 A N -0.058 122.762 122.820 -0.001 0.000 1.958 115 A HA -0.242 4.078 4.320 -0.001 0.000 0.221 115 A C 2.197 179.789 177.584 0.014 0.000 1.178 115 A CA 2.096 54.141 52.037 0.013 0.000 0.642 115 A CB -0.601 18.396 19.000 -0.004 0.000 0.816 115 A HN 0.510 nan 8.150 nan 0.000 0.453 116 L N -1.247 119.968 121.223 -0.012 0.000 2.072 116 L HA -0.174 4.165 4.340 -0.001 0.000 0.205 116 L C 2.654 179.521 176.870 -0.005 0.000 1.079 116 L CA 1.633 56.473 54.840 0.000 0.000 0.752 116 L CB -0.526 41.521 42.059 -0.020 0.000 0.906 116 L HN 0.605 nan 8.230 nan 0.000 0.436 117 E N -0.215 119.969 120.200 -0.026 0.000 2.086 117 E HA -0.290 4.059 4.350 -0.001 0.000 0.200 117 E C 2.193 178.761 176.600 -0.053 0.000 1.012 117 E CA 1.517 57.897 56.400 -0.034 0.000 0.812 117 E CB 0.135 29.815 29.700 -0.034 0.000 0.743 117 E HN 0.442 nan 8.360 nan 0.000 0.453 118 Q N 0.047 119.810 119.800 -0.062 0.000 2.049 118 Q HA -0.052 4.287 4.340 -0.001 0.000 0.198 118 Q C 2.464 178.348 176.000 -0.194 0.000 0.971 118 Q CA 1.139 56.850 55.803 -0.153 0.000 0.833 118 Q CB -0.390 28.271 28.738 -0.128 0.000 0.896 118 Q HN 0.174 nan 8.270 nan 0.000 0.434 119 S N 1.204 116.917 115.700 0.021 0.000 2.374 119 S HA -0.147 4.322 4.470 -0.001 0.000 0.227 119 S C 1.979 176.657 174.600 0.130 0.000 1.037 119 S CA 0.817 59.161 58.200 0.241 0.000 1.024 119 S CB -0.233 63.088 63.200 0.202 0.000 0.861 119 S HN 0.249 nan 8.310 nan 0.000 0.456 120 I N 1.960 122.548 120.570 0.030 0.000 2.113 120 I HA -0.196 3.973 4.170 -0.001 0.000 0.242 120 I C 2.473 178.554 176.117 -0.059 0.000 1.064 120 I CA 1.582 62.877 61.300 -0.009 0.000 1.320 120 I CB -1.381 36.605 38.000 -0.024 0.000 1.028 120 I HN 0.302 nan 8.210 nan 0.000 0.406 121 E N 0.170 120.298 120.200 -0.119 0.000 2.118 121 E HA -0.223 4.127 4.350 -0.001 0.000 0.195 121 E C 2.230 178.749 176.600 -0.136 0.000 0.992 121 E CA 1.087 57.388 56.400 -0.165 0.000 0.804 121 E CB -0.474 29.073 29.700 -0.255 0.000 0.741 121 E HN 0.372 nan 8.360 nan 0.000 0.458 122 F N 0.812 120.726 119.950 -0.059 0.000 2.091 122 F HA -0.201 4.326 4.527 -0.001 0.000 0.299 122 F C 2.413 178.148 175.800 -0.108 0.000 1.103 122 F CA 1.018 58.978 58.000 -0.066 0.000 1.228 122 F CB -0.719 38.249 39.000 -0.054 0.000 0.984 122 F HN -0.004 nan 8.300 nan 0.000 0.477 123 I N -1.006 119.592 120.570 0.046 0.000 2.233 123 I HA -0.229 3.941 4.170 -0.001 0.000 0.243 123 I C 2.644 178.619 176.117 -0.238 0.000 1.093 123 I CA 0.961 62.140 61.300 -0.201 0.000 1.380 123 I CB -0.497 37.241 38.000 -0.437 0.000 1.067 123 I HN -0.010 nan 8.210 nan 0.000 0.413 124 R N 1.278 121.671 120.500 -0.177 0.000 2.132 124 R HA -0.267 4.072 4.340 -0.001 0.000 0.233 124 R C 1.949 178.188 176.300 -0.101 0.000 1.125 124 R CA 2.696 58.712 56.100 -0.139 0.000 0.914 124 R CB -0.522 29.718 30.300 -0.099 0.000 0.845 124 R HN 0.260 nan 8.270 nan 0.000 0.431 125 D N -0.056 120.303 120.400 -0.068 0.000 2.126 125 D HA -0.153 4.487 4.640 -0.001 0.000 0.190 125 D C 2.054 178.332 176.300 -0.037 0.000 1.001 125 D CA 1.747 55.724 54.000 -0.039 0.000 0.841 125 D CB -0.510 40.282 40.800 -0.013 0.000 0.949 125 D HN 0.190 nan 8.370 nan 0.000 0.446 126 S N -0.161 115.516 115.700 -0.037 0.000 2.365 126 S HA -0.114 4.356 4.470 -0.001 0.000 0.225 126 S C 2.103 176.668 174.600 -0.059 0.000 1.039 126 S CA 0.584 58.760 58.200 -0.040 0.000 1.033 126 S CB -0.323 62.849 63.200 -0.047 0.000 0.887 126 S HN 0.260 nan 8.310 nan 0.000 0.447 127 L N 0.917 122.077 121.223 -0.105 0.000 2.261 127 L HA -0.134 4.205 4.340 -0.001 0.000 0.216 127 L C 1.904 178.743 176.870 -0.051 0.000 1.114 127 L CA 0.590 55.375 54.840 -0.091 0.000 0.777 127 L CB -0.532 41.444 42.059 -0.138 0.000 0.910 127 L HN 0.340 nan 8.230 nan 0.000 0.440 128 I N -1.254 119.288 120.570 -0.047 0.000 2.296 128 I HA -0.113 4.057 4.170 -0.001 0.000 0.242 128 I C 1.988 178.093 176.117 -0.020 0.000 1.087 128 I CA 0.979 62.261 61.300 -0.031 0.000 1.393 128 I CB -0.967 37.014 38.000 -0.031 0.000 1.093 128 I HN 0.000 nan 8.210 nan 0.000 0.421 129 S N 1.505 117.194 115.700 -0.017 0.000 3.054 129 S HA 0.098 4.567 4.470 -0.001 0.000 0.243 129 S C 1.323 175.919 174.600 -0.008 0.000 1.013 129 S CA 0.290 58.483 58.200 -0.010 0.000 1.119 129 S CB -0.401 62.795 63.200 -0.007 0.000 0.838 129 S HN 0.207 nan 8.310 nan 0.000 0.505 130 I N 0.317 120.881 120.570 -0.009 0.000 4.227 130 I HA 0.293 4.463 4.170 -0.001 0.000 0.334 130 I C 0.702 176.818 176.117 -0.002 0.000 1.341 130 I CA 0.442 61.739 61.300 -0.004 0.000 1.123 130 I CB -0.048 37.950 38.000 -0.004 0.000 1.097 130 I HN 0.180 nan 8.210 nan 0.000 0.399 155 P HA 0.327 nan 4.420 nan 0.000 0.279 155 P C -0.447 176.860 177.300 0.011 0.000 1.252 155 P CA -0.691 62.416 63.100 0.011 0.000 0.811 155 P CB 0.705 32.404 31.700 -0.002 0.000 1.035 156 I N 0.992 121.570 120.570 0.014 0.000 2.638 156 I HA 0.114 4.283 4.170 -0.001 0.000 0.286 156 I C 1.495 177.579 176.117 -0.055 0.000 1.088 156 I CA -0.101 61.181 61.300 -0.030 0.000 1.397 156 I CB 0.626 38.578 38.000 -0.080 0.000 1.414 156 I HN 0.542 nan 8.210 nan 0.000 0.566 157 A N 4.249 127.024 122.820 -0.077 0.000 1.993 157 A HA 0.579 4.898 4.320 -0.001 0.000 0.207 157 A C 0.894 178.430 177.584 -0.079 0.000 1.224 157 A CA 0.817 52.816 52.037 -0.064 0.000 0.749 157 A CB 0.126 19.089 19.000 -0.063 0.000 0.884 157 A HN 0.838 nan 8.150 nan 0.000 0.467 158 G N -2.131 106.590 108.800 -0.131 0.000 2.550 158 G HA2 0.490 4.450 3.960 -0.001 0.000 0.293 158 G HA3 0.490 4.450 3.960 -0.001 0.000 0.293 158 G C -1.933 172.816 174.900 -0.253 0.000 1.402 158 G CA -0.121 44.889 45.100 -0.150 0.000 0.784 158 G HN 0.466 nan 8.290 nan 0.000 0.482 159 V N 1.141 120.899 119.914 -0.260 0.000 2.577 159 V HA 0.463 4.582 4.120 -0.001 0.000 0.303 159 V C -0.524 175.407 176.094 -0.271 0.000 1.042 159 V CA -0.826 61.267 62.300 -0.345 0.000 0.872 159 V CB 1.651 33.219 31.823 -0.424 0.000 0.998 159 V HN 0.618 nan 8.190 nan 0.000 0.423 160 I N 4.106 124.510 120.570 -0.277 0.000 2.365 160 I HA 0.782 4.952 4.170 -0.001 0.000 0.291 160 I C 0.815 176.728 176.117 -0.339 0.000 1.004 160 I CA 0.619 61.773 61.300 -0.243 0.000 1.311 160 I CB 0.617 38.528 38.000 -0.148 0.000 1.401 160 I HN 0.936 nan 8.210 nan 0.000 0.491 161 G N 8.125 116.683 108.800 -0.403 0.000 2.525 161 G HA2 -0.030 3.929 3.960 -0.001 0.000 0.685 161 G HA3 -0.030 3.929 3.960 -0.001 0.000 0.685 161 G C -3.324 171.420 174.900 -0.259 0.000 1.290 161 G CA -0.979 43.871 45.100 -0.417 0.000 0.915 161 G HN 0.415 nan 8.290 nan 0.000 0.548 162 P HA 0.451 nan 4.420 nan 0.000 0.284 162 P C 1.208 178.376 177.300 -0.221 0.000 1.287 162 P CA 0.506 63.498 63.100 -0.180 0.000 0.824 162 P CB 0.831 32.439 31.700 -0.153 0.000 1.180 163 G N -0.547 108.172 108.800 -0.136 0.000 2.404 163 G HA2 -0.121 3.838 3.960 -0.001 0.000 0.215 163 G HA3 -0.121 3.838 3.960 -0.001 0.000 0.215 163 G C 0.747 175.464 174.900 -0.304 0.000 1.174 163 G CA 0.731 45.833 45.100 0.002 0.000 0.780 163 G HN 0.602 nan 8.290 nan 0.000 0.537 164 S N -0.605 114.630 115.700 -0.776 0.000 2.584 164 S HA 0.415 4.884 4.470 -0.001 0.000 0.273 164 S C 1.606 176.065 174.600 -0.235 0.000 1.311 164 S CA -0.006 57.899 58.200 -0.490 0.000 1.034 164 S CB 1.452 64.204 63.200 -0.746 0.000 0.939 164 S HN 0.188 nan 8.310 nan 0.000 0.513 165 S N 2.889 118.527 115.700 -0.104 0.000 2.345 165 S HA -0.116 4.353 4.470 -0.001 0.000 0.220 165 S C 2.292 176.790 174.600 -0.171 0.000 1.031 165 S CA 1.537 59.658 58.200 -0.131 0.000 0.996 165 S CB -0.628 62.531 63.200 -0.069 0.000 0.882 165 S HN 0.972 nan 8.310 nan 0.000 0.445 166 S N 1.423 117.062 115.700 -0.102 0.000 2.423 166 S HA -0.111 4.358 4.470 -0.001 0.000 0.238 166 S C 1.765 176.299 174.600 -0.111 0.000 1.028 166 S CA 1.398 59.547 58.200 -0.084 0.000 1.000 166 S CB -0.712 62.481 63.200 -0.011 0.000 0.797 166 S HN 0.293 nan 8.310 nan 0.000 0.487 167 V N 2.113 121.935 119.914 -0.153 0.000 2.426 167 V HA 0.127 4.247 4.120 -0.001 0.000 0.242 167 V C 3.082 179.082 176.094 -0.157 0.000 1.036 167 V CA 1.110 63.319 62.300 -0.151 0.000 1.044 167 V CB -1.430 30.261 31.823 -0.221 0.000 0.688 167 V HN 0.618 nan 8.190 nan 0.000 0.462 168 A N -0.012 122.695 122.820 -0.188 0.000 2.032 168 A HA -0.238 4.082 4.320 -0.001 0.000 0.221 168 A C 2.092 179.531 177.584 -0.242 0.000 1.165 168 A CA 1.961 53.903 52.037 -0.158 0.000 0.645 168 A CB -0.586 18.344 19.000 -0.117 0.000 0.807 168 A HN 0.434 nan 8.150 nan 0.000 0.453 169 I N -0.294 120.080 120.570 -0.326 0.000 2.163 169 I HA -0.223 3.947 4.170 -0.001 0.000 0.240 169 I C 2.619 178.641 176.117 -0.157 0.000 1.081 169 I CA 1.447 62.502 61.300 -0.408 0.000 1.353 169 I CB -0.421 37.365 38.000 -0.355 0.000 1.054 169 I HN 0.314 nan 8.210 nan 0.000 0.407 170 Q N -0.121 119.622 119.800 -0.096 0.000 2.050 170 Q HA -0.131 4.208 4.340 -0.001 0.000 0.202 170 Q C 2.514 178.506 176.000 -0.013 0.000 0.980 170 Q CA 1.543 57.325 55.803 -0.034 0.000 0.840 170 Q CB -0.932 27.783 28.738 -0.039 0.000 0.898 170 Q HN 0.365 nan 8.270 nan 0.000 0.424 171 V N 1.397 121.295 119.914 -0.027 0.000 2.287 171 V HA -0.294 3.825 4.120 -0.001 0.000 0.248 171 V C 2.510 178.624 176.094 0.034 0.000 1.053 171 V CA 2.176 64.482 62.300 0.010 0.000 1.027 171 V CB -0.622 31.200 31.823 -0.002 0.000 0.646 171 V HN 0.359 nan 8.190 nan 0.000 0.447 172 Q N 0.796 120.612 119.800 0.027 0.000 2.124 172 Q HA -0.206 4.134 4.340 -0.001 0.000 0.202 172 Q C 1.824 177.893 176.000 0.114 0.000 0.977 172 Q CA 2.358 58.217 55.803 0.093 0.000 0.850 172 Q CB -0.673 28.107 28.738 0.070 0.000 0.901 172 Q HN 0.760 nan 8.270 nan 0.000 0.429 173 N N -0.989 117.774 118.700 0.105 0.000 2.223 173 N HA -0.125 4.615 4.740 -0.001 0.000 0.185 173 N C 1.301 176.831 175.510 0.033 0.000 1.016 173 N CA 0.962 54.072 53.050 0.100 0.000 0.863 173 N CB -0.027 38.519 38.487 0.097 0.000 0.983 173 N HN 0.253 nan 8.380 nan 0.000 0.429 174 L N 0.363 121.612 121.223 0.043 0.000 2.200 174 L HA 0.151 4.490 4.340 -0.001 0.000 0.200 174 L C 1.626 178.543 176.870 0.079 0.000 1.072 174 L CA 1.011 55.887 54.840 0.060 0.000 0.787 174 L CB -0.304 41.814 42.059 0.098 0.000 0.957 174 L HN 0.111 nan 8.230 nan 0.000 0.459 175 L N 0.130 121.398 121.223 0.075 0.000 2.191 175 L HA -0.222 4.118 4.340 -0.001 0.000 0.212 175 L C 2.635 179.465 176.870 -0.068 0.000 1.103 175 L CA 1.769 56.644 54.840 0.059 0.000 0.769 175 L CB -0.542 41.534 42.059 0.029 0.000 0.908 175 L HN 0.602 nan 8.230 nan 0.000 0.438 176 Q N 0.000 119.737 119.800 -0.105 0.000 2.245 176 Q HA -0.141 4.199 4.340 -0.001 0.000 0.201 176 Q C 2.163 177.930 176.000 -0.389 0.000 0.955 176 Q CA 0.908 56.548 55.803 -0.271 0.000 0.870 176 Q CB -0.249 28.477 28.738 -0.020 0.000 0.945 176 Q HN 0.474 nan 8.270 nan 0.000 0.461 177 L N -0.074 120.929 121.223 -0.366 0.000 2.013 177 L HA -0.143 4.196 4.340 -0.001 0.000 0.212 177 L C 1.295 177.721 176.870 -0.741 0.000 1.073 177 L CA 1.373 55.846 54.840 -0.612 0.000 0.753 177 L CB -0.383 41.168 42.059 -0.846 0.000 0.890 177 L HN 0.246 nan 8.230 nan 0.000 0.432 178 F N -0.339 119.503 119.950 -0.179 0.000 2.777 178 F HA 0.096 4.623 4.527 -0.001 0.000 0.291 178 F C 0.193 175.847 175.800 -0.243 0.000 1.187 178 F CA -0.526 57.379 58.000 -0.158 0.000 1.406 178 F CB -0.440 38.503 39.000 -0.094 0.000 0.982 178 F HN 0.028 nan 8.300 nan 0.000 0.509 179 D N 1.337 121.485 120.400 -0.419 0.000 2.701 179 D HA -0.226 4.413 4.640 -0.001 0.000 0.235 179 D C -0.195 175.950 176.300 -0.259 0.000 1.155 179 D CA 0.832 54.490 54.000 -0.571 0.000 0.649 179 D CB -1.200 39.560 40.800 -0.065 0.000 1.050 179 D HN 0.334 nan 8.370 nan 0.000 0.425 180 I N 1.025 121.419 120.570 -0.293 0.000 2.339 180 I HA 0.241 4.410 4.170 -0.001 0.000 0.290 180 I C -1.925 174.226 176.117 0.058 0.000 0.994 180 I CA -1.969 59.296 61.300 -0.058 0.000 1.191 180 I CB 1.797 39.764 38.000 -0.056 0.000 1.343 180 I HN -0.267 nan 8.210 nan 0.000 0.458 181 P HA 0.039 nan 4.420 nan 0.000 0.271 181 P C -1.231 176.068 177.300 -0.002 0.000 1.218 181 P CA -0.310 62.889 63.100 0.165 0.000 0.780 181 P CB 0.887 32.626 31.700 0.064 0.000 0.901 182 Q N 2.537 122.314 119.800 -0.038 0.000 2.309 182 Q HA 0.482 4.821 4.340 -0.001 0.000 0.270 182 Q C -1.178 174.622 176.000 -0.333 0.000 1.023 182 Q CA -0.628 55.091 55.803 -0.140 0.000 0.758 182 Q CB 0.896 29.622 28.738 -0.020 0.000 1.247 182 Q HN 0.421 nan 8.270 nan 0.000 0.455 183 I N 2.883 123.267 120.570 -0.309 0.000 2.354 183 I HA 0.585 4.754 4.170 -0.001 0.000 0.292 183 I C -0.237 175.665 176.117 -0.358 0.000 0.989 183 I CA -0.642 60.448 61.300 -0.351 0.000 1.188 183 I CB 1.738 39.640 38.000 -0.163 0.000 1.342 183 I HN 0.609 nan 8.210 nan 0.000 0.457 184 A N 5.334 127.887 122.820 -0.444 0.000 2.340 184 A HA 0.625 4.945 4.320 -0.001 0.000 0.331 184 A C -0.449 177.039 177.584 -0.161 0.000 1.140 184 A CA -0.458 51.366 52.037 -0.355 0.000 0.801 184 A CB 0.730 19.653 19.000 -0.129 0.000 1.234 184 A HN 0.744 nan 8.150 nan 0.000 0.469 185 Y N -0.196 120.134 120.300 0.051 0.000 2.481 185 Y HA 0.339 4.889 4.550 -0.001 0.000 0.247 185 Y C 0.876 176.745 175.900 -0.052 0.000 1.151 185 Y CA -0.319 57.802 58.100 0.035 0.000 1.238 185 Y CB -0.578 37.978 38.460 0.160 0.000 1.179 185 Y HN 0.584 nan 8.280 nan 0.000 0.524 186 S N -1.097 114.867 115.700 0.440 0.000 2.800 186 S HA 0.574 5.043 4.470 -0.001 0.000 0.266 186 S C 0.591 175.309 174.600 0.196 0.000 1.029 186 S CA -0.011 58.361 58.200 0.287 0.000 1.302 186 S CB -0.562 62.904 63.200 0.443 0.000 1.212 186 S HN 0.426 nan 8.310 nan 0.000 0.683 187 A N 2.581 125.495 122.820 0.156 0.000 2.444 187 A HA 0.536 4.855 4.320 -0.001 0.000 0.287 187 A C 1.062 178.720 177.584 0.124 0.000 1.195 187 A CA 0.283 52.393 52.037 0.122 0.000 0.858 187 A CB -0.389 18.692 19.000 0.135 0.000 1.117 187 A HN 0.559 nan 8.150 nan 0.000 0.521 188 T N -0.056 114.571 114.554 0.121 0.000 3.085 188 T HA 0.195 4.544 4.350 -0.001 0.000 0.264 188 T C 0.846 175.572 174.700 0.044 0.000 1.019 188 T CA 0.379 62.544 62.100 0.108 0.000 0.910 188 T CB -0.228 68.745 68.868 0.176 0.000 1.059 188 T HN 0.653 nan 8.240 nan 0.000 0.542 189 S N 1.840 117.536 115.700 -0.005 0.000 2.558 189 S HA 0.111 4.581 4.470 -0.001 0.000 0.291 189 S C 1.354 175.897 174.600 -0.094 0.000 1.306 189 S CA -0.604 57.547 58.200 -0.081 0.000 1.056 189 S CB -0.187 62.939 63.200 -0.124 0.000 0.836 189 S HN 0.508 nan 8.310 nan 0.000 0.504 190 I N 1.442 121.951 120.570 -0.101 0.000 3.684 190 I HA 0.125 4.294 4.170 -0.001 0.000 0.304 190 I C 0.957 177.047 176.117 -0.045 0.000 1.278 190 I CA 0.112 61.374 61.300 -0.062 0.000 1.272 190 I CB -0.269 37.691 38.000 -0.067 0.000 1.029 190 I HN 0.428 nan 8.210 nan 0.000 0.458 191 D N 2.090 122.453 120.400 -0.061 0.000 2.219 191 D HA -0.078 4.561 4.640 -0.001 0.000 0.205 191 D C 2.237 178.587 176.300 0.082 0.000 0.970 191 D CA 1.152 55.163 54.000 0.019 0.000 0.851 191 D CB -0.046 40.775 40.800 0.034 0.000 0.943 191 D HN 0.423 nan 8.370 nan 0.000 0.488 192 L N 0.884 122.018 121.223 -0.148 0.000 2.353 192 L HA -0.119 4.220 4.340 -0.001 0.000 0.220 192 L C 2.242 179.138 176.870 0.043 0.000 1.133 192 L CA 0.593 55.249 54.840 -0.307 0.000 0.798 192 L CB -0.154 41.415 42.059 -0.817 0.000 0.922 192 L HN -0.102 nan 8.230 nan 0.000 0.445 193 S N -1.405 114.340 115.700 0.074 0.000 2.481 193 S HA -0.102 4.367 4.470 -0.001 0.000 0.231 193 S C 0.702 175.366 174.600 0.107 0.000 0.996 193 S CA 0.285 58.550 58.200 0.107 0.000 0.942 193 S CB -0.305 62.937 63.200 0.070 0.000 0.768 193 S HN 0.343 nan 8.310 nan 0.000 0.520 194 D N 1.930 122.396 120.400 0.111 0.000 2.348 194 D HA 0.088 4.727 4.640 -0.001 0.000 0.259 194 D C 0.721 177.039 176.300 0.030 0.000 1.296 194 D CA 0.072 54.095 54.000 0.038 0.000 0.931 194 D CB 0.457 41.244 40.800 -0.022 0.000 1.067 194 D HN -0.138 nan 8.370 nan 0.000 0.503 195 K N 1.643 122.062 120.400 0.032 0.000 2.487 195 K HA -0.020 4.299 4.320 -0.001 0.000 0.192 195 K C 1.670 178.259 176.600 -0.017 0.000 1.027 195 K CA 0.367 56.676 56.287 0.036 0.000 1.054 195 K CB -0.120 32.403 32.500 0.037 0.000 0.824 195 K HN 0.538 nan 8.250 nan 0.000 0.510 196 T N -2.157 112.362 114.554 -0.059 0.000 3.055 196 T HA 0.055 4.405 4.350 -0.001 0.000 0.265 196 T C 1.784 176.391 174.700 -0.154 0.000 1.111 196 T CA 0.485 62.536 62.100 -0.083 0.000 1.118 196 T CB 0.085 68.907 68.868 -0.075 0.000 0.909 196 T HN 0.084 nan 8.240 nan 0.000 0.501 197 L N -1.629 119.423 121.223 -0.286 0.000 2.609 197 L HA 0.390 4.730 4.340 -0.001 0.000 0.230 197 L C 0.034 176.471 176.870 -0.722 0.000 1.064 197 L CA -0.019 54.470 54.840 -0.586 0.000 0.873 197 L CB 0.860 42.374 42.059 -0.908 0.000 1.139 197 L HN 0.192 nan 8.230 nan 0.000 0.490 198 Y N -1.120 119.186 120.300 0.009 0.000 2.577 198 Y HA 0.221 4.770 4.550 -0.001 0.000 0.307 198 Y C 1.198 177.172 175.900 0.123 0.000 0.940 198 Y CA -1.061 57.064 58.100 0.041 0.000 1.132 198 Y CB -0.060 38.369 38.460 -0.050 0.000 1.184 198 Y HN -0.112 nan 8.280 nan 0.000 0.611 199 K N -0.110 120.412 120.400 0.203 0.000 2.107 199 K HA -0.226 4.093 4.320 -0.001 0.000 0.211 199 K C 0.175 176.843 176.600 0.114 0.000 1.049 199 K CA 1.912 58.286 56.287 0.144 0.000 0.927 199 K CB -0.061 32.523 32.500 0.139 0.000 0.714 199 K HN 0.442 nan 8.250 nan 0.000 0.452 200 Y N -0.777 119.588 120.300 0.108 0.000 2.645 200 Y HA 0.172 4.721 4.550 -0.001 0.000 0.307 200 Y C -0.523 175.435 175.900 0.098 0.000 1.151 200 Y CA -0.471 57.672 58.100 0.071 0.000 1.291 200 Y CB 0.086 38.574 38.460 0.047 0.000 1.135 200 Y HN -0.030 nan 8.280 nan 0.000 0.523 201 F N 2.498 122.504 119.950 0.094 0.000 2.467 201 F HA 0.672 5.198 4.527 -0.001 0.000 0.336 201 F C -0.890 174.903 175.800 -0.012 0.000 1.123 201 F CA -1.412 56.606 58.000 0.030 0.000 0.964 201 F CB 0.774 39.792 39.000 0.031 0.000 1.136 201 F HN -0.108 nan 8.300 nan 0.000 0.447 202 L N 4.169 124.869 121.223 -0.871 0.000 2.397 202 L HA 0.799 5.138 4.340 -0.001 0.000 0.251 202 L C -1.656 174.781 176.870 -0.721 0.000 1.064 202 L CA -1.346 53.151 54.840 -0.572 0.000 0.859 202 L CB 2.530 44.347 42.059 -0.403 0.000 1.468 202 L HN 0.699 nan 8.230 nan 0.000 0.411 203 R N -0.113 120.295 120.500 -0.154 0.000 2.774 203 R HA 0.567 4.906 4.340 -0.001 0.000 0.272 203 R C -0.064 176.345 176.300 0.181 0.000 1.000 203 R CA -0.492 55.579 56.100 -0.047 0.000 0.906 203 R CB 1.897 32.190 30.300 -0.011 0.000 1.227 203 R HN 0.575 nan 8.270 nan 0.000 0.468 204 V N -1.781 118.215 119.914 0.137 0.000 3.649 204 V HA 0.216 4.336 4.120 -0.001 0.000 0.275 204 V C 0.435 176.497 176.094 -0.054 0.000 1.281 204 V CA 0.009 62.366 62.300 0.096 0.000 1.143 204 V CB 0.385 32.371 31.823 0.272 0.000 0.892 204 V HN 0.355 nan 8.190 nan 0.000 0.441 205 V N 2.884 122.717 119.914 -0.134 0.000 2.667 205 V HA 0.508 4.627 4.120 -0.001 0.000 0.308 205 V C -2.124 173.866 176.094 -0.173 0.000 1.048 205 V CA -2.064 60.052 62.300 -0.307 0.000 0.928 205 V CB 2.631 34.194 31.823 -0.435 0.000 1.004 205 V HN 0.266 nan 8.190 nan 0.000 0.444 206 P HA 0.087 nan 4.420 nan 0.000 0.270 206 P C -0.410 176.887 177.300 -0.004 0.000 1.223 206 P CA 0.092 63.122 63.100 -0.115 0.000 0.785 206 P CB 0.667 32.265 31.700 -0.169 0.000 0.923 207 S N 0.285 116.001 115.700 0.025 0.000 2.632 207 S HA 0.154 4.623 4.470 -0.001 0.000 0.267 207 S C 0.801 175.461 174.600 0.099 0.000 1.276 207 S CA -0.249 57.987 58.200 0.061 0.000 0.998 207 S CB 0.385 63.614 63.200 0.049 0.000 0.953 207 S HN 0.290 nan 8.310 nan 0.000 0.547 208 D N 1.154 121.601 120.400 0.078 0.000 2.277 208 D HA 0.042 4.681 4.640 -0.001 0.000 0.208 208 D C 1.766 178.112 176.300 0.076 0.000 0.962 208 D CA 0.883 54.943 54.000 0.100 0.000 0.865 208 D CB -0.456 40.349 40.800 0.008 0.000 0.939 208 D HN 0.677 nan 8.370 nan 0.000 0.510 209 T N 0.578 115.154 114.554 0.036 0.000 2.720 209 T HA -0.100 4.249 4.350 -0.001 0.000 0.268 209 T C 2.002 176.735 174.700 0.055 0.000 1.037 209 T CA 0.563 62.688 62.100 0.041 0.000 1.144 209 T CB -0.189 68.699 68.868 0.034 0.000 0.864 209 T HN 0.186 nan 8.240 nan 0.000 0.444 210 L N 0.811 122.074 121.223 0.068 0.000 2.263 210 L HA -0.183 4.156 4.340 -0.001 0.000 0.216 210 L C 2.655 179.470 176.870 -0.092 0.000 1.111 210 L CA 1.461 56.325 54.840 0.039 0.000 0.773 210 L CB -0.457 41.667 42.059 0.109 0.000 0.906 210 L HN 0.425 nan 8.230 nan 0.000 0.439 211 Q N -0.173 119.621 119.800 -0.011 0.000 2.134 211 Q HA -0.072 4.267 4.340 -0.001 0.000 0.195 211 Q C 2.345 178.230 176.000 -0.191 0.000 0.958 211 Q CA 1.079 56.725 55.803 -0.261 0.000 0.840 211 Q CB 0.006 28.584 28.738 -0.266 0.000 0.918 211 Q HN 0.388 nan 8.270 nan 0.000 0.467 212 A N 1.104 123.988 122.820 0.107 0.000 1.986 212 A HA -0.266 4.053 4.320 -0.001 0.000 0.220 212 A C 2.061 179.757 177.584 0.188 0.000 1.171 212 A CA 1.773 53.963 52.037 0.254 0.000 0.640 212 A CB -0.622 18.593 19.000 0.358 0.000 0.811 212 A HN 0.340 nan 8.150 nan 0.000 0.451 213 R N 0.163 120.674 120.500 0.018 0.000 2.082 213 R HA -0.067 4.273 4.340 -0.001 0.000 0.234 213 R C 2.228 178.440 176.300 -0.147 0.000 1.136 213 R CA 2.215 58.308 56.100 -0.011 0.000 0.935 213 R CB -1.059 29.226 30.300 -0.026 0.000 0.842 213 R HN 0.395 nan 8.270 nan 0.000 0.430 214 A N -0.094 122.313 122.820 -0.688 0.000 1.972 214 A HA -0.118 4.201 4.320 -0.001 0.000 0.219 214 A C 2.285 179.672 177.584 -0.329 0.000 1.169 214 A CA 1.737 53.177 52.037 -0.995 0.000 0.635 214 A CB -0.457 17.615 19.000 -1.546 0.000 0.810 214 A HN 0.426 nan 8.150 nan 0.000 0.446 215 M N -1.385 118.058 119.600 -0.261 0.000 2.175 215 M HA -0.070 4.410 4.480 -0.001 0.000 0.264 215 M C 2.155 178.511 176.300 0.093 0.000 1.063 215 M CA 1.248 56.456 55.300 -0.153 0.000 1.119 215 M CB -0.317 32.103 32.600 -0.299 0.000 1.377 215 M HN 0.466 nan 8.290 nan 0.000 0.415 216 L N 0.712 122.114 121.223 0.299 0.000 2.027 216 L HA -0.190 4.150 4.340 -0.001 0.000 0.206 216 L C 1.780 178.788 176.870 0.230 0.000 1.074 216 L CA 1.967 57.060 54.840 0.423 0.000 0.745 216 L CB -0.691 41.537 42.059 0.281 0.000 0.898 216 L HN 0.211 nan 8.230 nan 0.000 0.433 217 D N -0.333 120.188 120.400 0.202 0.000 2.221 217 D HA -0.205 4.435 4.640 -0.001 0.000 0.204 217 D C 2.322 178.699 176.300 0.127 0.000 0.982 217 D CA 1.561 55.693 54.000 0.219 0.000 0.857 217 D CB 0.006 41.066 40.800 0.433 0.000 0.934 217 D HN 0.459 nan 8.370 nan 0.000 0.475 218 I N 0.397 121.015 120.570 0.081 0.000 2.286 218 I HA -0.194 3.976 4.170 -0.001 0.000 0.245 218 I C 2.276 178.362 176.117 -0.053 0.000 1.104 218 I CA 0.480 61.741 61.300 -0.064 0.000 1.397 218 I CB 0.105 38.072 38.000 -0.055 0.000 1.072 218 I HN -0.128 nan 8.210 nan 0.000 0.417 219 V N 0.752 120.777 119.914 0.184 0.000 2.515 219 V HA -0.245 3.874 4.120 -0.001 0.000 0.250 219 V C 2.353 178.596 176.094 0.249 0.000 1.058 219 V CA 1.571 64.123 62.300 0.420 0.000 1.064 219 V CB -0.769 31.328 31.823 0.457 0.000 0.675 219 V HN 0.370 nan 8.190 nan 0.000 0.461 220 K N 0.324 120.804 120.400 0.134 0.000 2.031 220 K HA -0.155 4.165 4.320 -0.001 0.000 0.205 220 K C 2.367 178.980 176.600 0.021 0.000 1.049 220 K CA 1.281 57.620 56.287 0.087 0.000 0.939 220 K CB -0.231 32.323 32.500 0.090 0.000 0.717 220 K HN 0.211 nan 8.250 nan 0.000 0.438 221 R N 0.586 121.069 120.500 -0.027 0.000 2.170 221 R HA -0.143 4.197 4.340 -0.001 0.000 0.242 221 R C 0.879 177.283 176.300 0.174 0.000 1.145 221 R CA 1.501 57.608 56.100 0.012 0.000 0.984 221 R CB -0.235 30.017 30.300 -0.081 0.000 0.869 221 R HN 0.353 nan 8.270 nan 0.000 0.455 222 Y N -0.081 119.975 120.300 -0.407 0.000 2.658 222 Y HA 0.219 4.769 4.550 -0.001 0.000 0.276 222 Y C 0.072 175.494 175.900 -0.796 0.000 1.167 222 Y CA -0.945 56.685 58.100 -0.784 0.000 1.230 222 Y CB 0.384 37.880 38.460 -1.607 0.000 1.144 222 Y HN 0.080 nan 8.280 nan 0.000 0.529 223 N N 0.520 119.101 118.700 -0.198 0.000 2.727 223 N HA -0.211 4.529 4.740 -0.001 0.000 0.249 223 N C -1.199 174.327 175.510 0.026 0.000 1.048 223 N CA 0.812 53.814 53.050 -0.080 0.000 0.714 223 N CB -0.930 37.508 38.487 -0.081 0.000 0.959 223 N HN 0.436 nan 8.380 nan 0.000 0.544 224 W N -0.137 121.258 121.300 0.158 0.000 2.449 224 W HA 0.309 4.969 4.660 -0.001 0.000 0.331 224 W C 1.792 178.393 176.519 0.138 0.000 1.119 224 W CA -0.143 57.298 57.345 0.160 0.000 1.240 224 W CB 0.766 30.332 29.460 0.177 0.000 1.251 224 W HN 0.086 nan 8.180 nan 0.000 0.576 225 T N -1.492 113.321 114.554 0.431 0.000 3.056 225 T HA 0.129 4.478 4.350 -0.001 0.000 0.241 225 T C -0.118 174.662 174.700 0.133 0.000 1.006 225 T CA 0.654 62.911 62.100 0.262 0.000 1.115 225 T CB -0.055 69.008 68.868 0.324 0.000 0.939 225 T HN 0.118 nan 8.240 nan 0.000 0.462 226 Y N 2.459 122.843 120.300 0.140 0.000 2.364 226 Y HA 0.635 5.184 4.550 -0.001 0.000 0.340 226 Y C -0.382 175.561 175.900 0.072 0.000 0.975 226 Y CA -1.583 56.578 58.100 0.101 0.000 1.089 226 Y CB 2.153 40.664 38.460 0.084 0.000 1.192 226 Y HN 0.229 nan 8.280 nan 0.000 0.454 227 V N -0.505 119.532 119.914 0.206 0.000 2.686 227 V HA 0.642 4.761 4.120 -0.001 0.000 0.306 227 V C -0.245 175.934 176.094 0.141 0.000 1.065 227 V CA -0.995 61.384 62.300 0.131 0.000 0.894 227 V CB 1.468 33.374 31.823 0.139 0.000 1.004 227 V HN 0.685 nan 8.190 nan 0.000 0.424 228 S N 2.533 118.294 115.700 0.102 0.000 2.584 228 S HA 0.691 5.161 4.470 -0.001 0.000 0.270 228 S C 0.377 175.013 174.600 0.061 0.000 1.346 228 S CA 0.230 58.487 58.200 0.096 0.000 1.018 228 S CB 1.219 64.458 63.200 0.064 0.000 0.899 228 S HN 1.725 nan 8.310 nan 0.000 0.542 229 A N 2.442 125.285 122.820 0.038 0.000 2.409 229 A HA 0.606 4.925 4.320 -0.001 0.000 0.300 229 A C -0.844 176.741 177.584 0.002 0.000 1.273 229 A CA -0.561 51.506 52.037 0.050 0.000 0.774 229 A CB 0.464 19.533 19.000 0.116 0.000 1.144 229 A HN 0.542 nan 8.150 nan 0.000 0.472 230 V N 3.928 123.842 119.914 0.001 0.000 2.459 230 V HA 0.675 4.794 4.120 -0.001 0.000 0.295 230 V C -0.311 175.816 176.094 0.056 0.000 1.029 230 V CA -0.415 61.858 62.300 -0.044 0.000 0.874 230 V CB 1.404 33.202 31.823 -0.042 0.000 0.985 230 V HN 1.111 nan 8.190 nan 0.000 0.438 231 H N 0.258 119.357 119.070 0.049 0.000 3.012 231 H HA 0.640 5.195 4.556 -0.001 0.000 0.367 231 H C -0.437 174.954 175.328 0.105 0.000 1.211 231 H CA -0.774 55.336 56.048 0.103 0.000 1.139 231 H CB 1.010 30.823 29.762 0.084 0.000 1.838 231 H HN 0.429 nan 8.280 nan 0.000 0.550 232 T N 2.025 116.783 114.554 0.340 0.000 2.932 232 T HA 0.024 4.373 4.350 -0.001 0.000 0.312 232 T C 0.320 175.233 174.700 0.354 0.000 1.071 232 T CA -0.270 62.006 62.100 0.295 0.000 1.128 232 T CB 0.457 69.525 68.868 0.333 0.000 0.984 232 T HN 0.503 nan 8.240 nan 0.000 0.549 233 E N 0.734 121.080 120.200 0.244 0.000 2.373 233 E HA 0.477 4.827 4.350 -0.001 0.000 0.263 233 E C 0.715 177.484 176.600 0.282 0.000 1.073 233 E CA 0.581 57.078 56.400 0.161 0.000 0.894 233 E CB 1.187 30.744 29.700 -0.239 0.000 1.008 233 E HN 0.919 nan 8.360 nan 0.000 0.420 234 G N 2.898 111.812 108.800 0.190 0.000 2.297 234 G HA2 -0.231 3.729 3.960 -0.001 0.000 0.209 234 G HA3 -0.231 3.729 3.960 -0.001 0.000 0.209 234 G C 0.483 175.445 174.900 0.103 0.000 1.267 234 G CA 0.071 45.290 45.100 0.199 0.000 1.127 234 G HN 0.530 nan 8.290 nan 0.000 0.498 235 N N -1.019 117.744 118.700 0.105 0.000 2.258 235 N HA -0.019 4.721 4.740 -0.001 0.000 0.183 235 N C 2.056 177.574 175.510 0.013 0.000 1.029 235 N CA 1.782 54.852 53.050 0.034 0.000 0.857 235 N CB -0.055 38.452 38.487 0.033 0.000 1.008 235 N HN 0.589 nan 8.380 nan 0.000 0.433 236 Y N 1.588 121.882 120.300 -0.011 0.000 2.114 236 Y HA -0.140 4.409 4.550 -0.001 0.000 0.282 236 Y C 2.217 178.043 175.900 -0.124 0.000 1.165 236 Y CA 2.333 60.422 58.100 -0.017 0.000 1.148 236 Y CB -0.797 37.719 38.460 0.094 0.000 0.972 236 Y HN 0.068 nan 8.280 nan 0.000 0.504 237 G N -0.199 108.635 108.800 0.057 0.000 2.524 237 G HA2 -0.266 3.694 3.960 -0.001 0.000 0.215 237 G HA3 -0.266 3.694 3.960 -0.001 0.000 0.215 237 G C 1.488 176.080 174.900 -0.512 0.000 1.239 237 G CA 1.021 46.070 45.100 -0.084 0.000 0.798 237 G HN 0.496 nan 8.290 nan 0.000 0.557 238 E N 0.610 120.590 120.200 -0.367 0.000 2.049 238 E HA -0.228 4.121 4.350 -0.001 0.000 0.198 238 E C 2.994 179.325 176.600 -0.448 0.000 1.007 238 E CA 1.668 57.809 56.400 -0.431 0.000 0.809 238 E CB -0.270 29.307 29.700 -0.205 0.000 0.749 238 E HN 0.533 nan 8.360 nan 0.000 0.450 239 S N 0.544 116.009 115.700 -0.392 0.000 2.392 239 S HA -0.237 4.233 4.470 -0.001 0.000 0.225 239 S C 2.245 176.519 174.600 -0.543 0.000 1.041 239 S CA 1.608 59.580 58.200 -0.380 0.000 1.100 239 S CB -1.454 61.554 63.200 -0.319 0.000 1.029 239 S HN 0.360 nan 8.310 nan 0.000 0.424 240 G N 1.717 109.920 108.800 -0.994 0.000 2.514 240 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.217 240 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.217 240 G C 1.467 175.872 174.900 -0.824 0.000 1.198 240 G CA 1.635 45.860 45.100 -1.459 0.000 0.780 240 G HN 0.521 nan 8.290 nan 0.000 0.565 241 M N 0.964 120.085 119.600 -0.798 0.000 2.082 241 M HA -0.056 4.423 4.480 -0.001 0.000 0.258 241 M C 1.893 178.105 176.300 -0.147 0.000 1.069 241 M CA 2.033 57.172 55.300 -0.269 0.000 1.102 241 M CB -0.735 31.622 32.600 -0.404 0.000 1.336 241 M HN 0.194 nan 8.290 nan 0.000 0.404 242 D N -0.298 119.948 120.400 -0.257 0.000 2.190 242 D HA -0.123 4.516 4.640 -0.001 0.000 0.200 242 D C 1.804 178.046 176.300 -0.096 0.000 0.992 242 D CA 1.721 55.627 54.000 -0.158 0.000 0.854 242 D CB -0.126 40.568 40.800 -0.176 0.000 0.936 242 D HN 0.545 nan 8.370 nan 0.000 0.462 243 A N -0.823 121.937 122.820 -0.099 0.000 1.975 243 A HA 0.009 4.328 4.320 -0.001 0.000 0.215 243 A C 1.877 179.486 177.584 0.041 0.000 1.170 243 A CA 0.294 52.310 52.037 -0.035 0.000 0.656 243 A CB -0.596 18.379 19.000 -0.041 0.000 0.821 243 A HN 0.259 nan 8.150 nan 0.000 0.449 244 F N 0.907 120.826 119.950 -0.052 0.000 2.098 244 F HA -0.041 4.486 4.527 -0.001 0.000 0.294 244 F C 2.153 177.949 175.800 -0.007 0.000 1.107 244 F CA 1.871 59.873 58.000 0.004 0.000 1.234 244 F CB -0.182 38.856 39.000 0.063 0.000 1.002 244 F HN 0.039 nan 8.300 nan 0.000 0.472 245 K N 0.083 120.522 120.400 0.065 0.000 2.059 245 K HA -0.294 4.025 4.320 -0.001 0.000 0.212 245 K C 2.191 178.705 176.600 -0.143 0.000 1.050 245 K CA 2.158 58.416 56.287 -0.047 0.000 0.927 245 K CB -0.425 32.084 32.500 0.016 0.000 0.714 245 K HN 0.464 nan 8.250 nan 0.000 0.447 246 E N 0.902 121.039 120.200 -0.105 0.000 2.028 246 E HA -0.120 4.229 4.350 -0.001 0.000 0.190 246 E C 2.141 178.664 176.600 -0.128 0.000 0.984 246 E CA 0.448 56.790 56.400 -0.098 0.000 0.800 246 E CB -0.010 29.651 29.700 -0.064 0.000 0.758 246 E HN 0.206 nan 8.360 nan 0.000 0.448 247 L N 0.455 121.596 121.223 -0.137 0.000 2.187 247 L HA -0.189 4.151 4.340 -0.001 0.000 0.213 247 L C 2.322 179.055 176.870 -0.228 0.000 1.100 247 L CA 1.069 55.828 54.840 -0.134 0.000 0.765 247 L CB -0.216 41.793 42.059 -0.084 0.000 0.904 247 L HN 0.231 nan 8.230 nan 0.000 0.437 248 A N -0.594 121.983 122.820 -0.405 0.000 1.855 248 A HA -0.070 4.249 4.320 -0.001 0.000 0.213 248 A C 2.439 179.881 177.584 -0.236 0.000 1.195 248 A CA 1.174 52.935 52.037 -0.460 0.000 0.610 248 A CB -0.748 17.802 19.000 -0.750 0.000 0.837 248 A HN 0.431 nan 8.150 nan 0.000 0.444 249 A N -0.545 122.163 122.820 -0.187 0.000 2.032 249 A HA -0.238 4.081 4.320 -0.001 0.000 0.221 249 A C 2.089 179.621 177.584 -0.088 0.000 1.165 249 A CA 1.824 53.791 52.037 -0.117 0.000 0.645 249 A CB -0.506 18.440 19.000 -0.090 0.000 0.807 249 A HN 0.706 nan 8.150 nan 0.000 0.453 250 Q N -0.955 118.792 119.800 -0.088 0.000 2.008 250 Q HA -0.094 4.245 4.340 -0.001 0.000 0.196 250 Q C 1.730 177.702 176.000 -0.047 0.000 0.973 250 Q CA 1.059 56.828 55.803 -0.056 0.000 0.826 250 Q CB -0.211 28.500 28.738 -0.045 0.000 0.894 250 Q HN 0.536 nan 8.270 nan 0.000 0.439 251 E N -0.644 119.523 120.200 -0.055 0.000 2.401 251 E HA -0.121 4.229 4.350 -0.001 0.000 0.199 251 E C 1.153 177.734 176.600 -0.030 0.000 1.023 251 E CA 1.082 57.463 56.400 -0.032 0.000 0.859 251 E CB 0.334 30.018 29.700 -0.027 0.000 0.780 251 E HN 0.601 nan 8.360 nan 0.000 0.523 252 G N 0.489 109.257 108.800 -0.052 0.000 2.541 252 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.201 252 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.201 252 G C 0.190 175.045 174.900 -0.075 0.000 1.026 252 G CA -0.063 45.008 45.100 -0.048 0.000 0.687 252 G HN 0.242 nan 8.290 nan 0.000 0.492 253 L N 2.604 123.782 121.223 -0.074 0.000 2.678 253 L HA 0.391 4.730 4.340 -0.001 0.000 0.285 253 L C 0.663 177.443 176.870 -0.151 0.000 1.233 253 L CA 0.234 55.023 54.840 -0.085 0.000 0.920 253 L CB 0.256 42.283 42.059 -0.052 0.000 1.176 253 L HN 0.384 nan 8.230 nan 0.000 0.495 254 C N 7.087 126.223 119.300 -0.273 0.000 2.281 254 C HA 0.327 4.786 4.460 -0.001 0.000 0.336 254 C C 0.362 175.207 174.990 -0.241 0.000 1.217 254 C CA -1.169 57.639 59.018 -0.351 0.000 1.730 254 C CB -0.799 26.527 27.740 -0.689 0.000 2.338 254 C HN 0.473 nan 8.230 nan 0.000 0.521 255 I N 4.429 124.952 120.570 -0.078 0.000 2.578 255 I HA 0.061 4.231 4.170 -0.001 0.000 0.286 255 I C 1.236 177.408 176.117 0.092 0.000 1.126 255 I CA 0.473 61.793 61.300 0.033 0.000 1.380 255 I CB -0.712 37.312 38.000 0.040 0.000 1.408 255 I HN 0.831 nan 8.210 nan 0.000 0.532 256 A N 7.475 130.407 122.820 0.186 0.000 3.707 256 A HA -0.054 4.266 4.320 -0.001 0.000 0.150 256 A C 0.580 178.281 177.584 0.195 0.000 1.404 256 A CA 0.380 52.575 52.037 0.264 0.000 0.977 256 A CB -0.617 18.568 19.000 0.309 0.000 1.174 256 A HN 0.737 nan 8.150 nan 0.000 0.547 257 H N -0.294 118.835 119.070 0.099 0.000 2.790 257 H HA 0.451 5.006 4.556 -0.001 0.000 0.358 257 H C -0.263 175.093 175.328 0.046 0.000 1.103 257 H CA 1.034 57.117 56.048 0.058 0.000 1.426 257 H CB 0.475 30.260 29.762 0.037 0.000 1.424 257 H HN 0.449 nan 8.280 nan 0.000 0.599 258 S N 4.053 119.295 115.700 -0.763 0.000 2.677 258 S HA 0.314 4.783 4.470 -0.001 0.000 0.283 258 S C -1.609 172.663 174.600 -0.546 0.000 1.159 258 S CA -0.859 57.065 58.200 -0.461 0.000 1.001 258 S CB 0.791 63.888 63.200 -0.172 0.000 1.032 258 S HN 0.791 nan 8.310 nan 0.000 0.487 259 D N 1.949 122.127 120.400 -0.370 0.000 2.592 259 D HA 0.562 5.202 4.640 -0.001 0.000 0.263 259 D C -1.404 174.682 176.300 -0.357 0.000 1.132 259 D CA -0.386 53.453 54.000 -0.268 0.000 0.996 259 D CB 2.172 42.894 40.800 -0.129 0.000 1.442 259 D HN 0.718 nan 8.370 nan 0.000 0.486 260 K N 0.700 120.893 120.400 -0.345 0.000 2.525 260 K HA 0.682 5.002 4.320 -0.001 0.000 0.254 260 K C -1.641 174.793 176.600 -0.276 0.000 0.934 260 K CA -0.839 55.149 56.287 -0.497 0.000 0.802 260 K CB 2.071 34.282 32.500 -0.481 0.000 1.295 260 K HN 0.441 nan 8.250 nan 0.000 0.433 261 I N 2.067 122.507 120.570 -0.217 0.000 2.913 261 I HA 0.382 4.551 4.170 -0.001 0.000 0.302 261 I C -1.508 174.584 176.117 -0.040 0.000 1.246 261 I CA -1.117 60.079 61.300 -0.174 0.000 1.010 261 I CB 2.071 39.949 38.000 -0.204 0.000 1.259 261 I HN 0.829 nan 8.210 nan 0.000 0.434 262 Y N 4.026 124.233 120.300 -0.155 0.000 2.335 262 Y HA 0.093 4.642 4.550 -0.000 0.000 0.331 262 Y C 1.598 177.430 175.900 -0.113 0.000 1.094 262 Y CA -0.532 57.508 58.100 -0.100 0.000 1.253 262 Y CB 1.719 40.118 38.460 -0.101 0.000 1.203 262 Y HN 0.654 nan 8.280 nan 0.000 0.508 263 S N 1.934 117.720 115.700 0.143 0.000 2.383 263 S HA -0.249 4.220 4.470 -0.001 0.000 0.229 263 S C 0.801 175.428 174.600 0.045 0.000 1.030 263 S CA 1.741 60.004 58.200 0.105 0.000 1.002 263 S CB -0.400 62.831 63.200 0.051 0.000 0.829 263 S HN 0.748 nan 8.310 nan 0.000 0.467 264 N N 1.268 119.936 118.700 -0.054 0.000 2.466 264 N HA 0.463 5.203 4.740 -0.001 0.000 0.251 264 N C -0.415 175.052 175.510 -0.072 0.000 1.164 264 N CA -0.001 53.005 53.050 -0.074 0.000 0.888 264 N CB 0.207 38.609 38.487 -0.142 0.000 1.177 264 N HN 0.263 nan 8.380 nan 0.000 0.498 265 A N -0.297 122.460 122.820 -0.105 0.000 2.295 265 A HA 0.784 5.103 4.320 -0.001 0.000 0.318 265 A C 0.856 178.350 177.584 -0.150 0.000 1.134 265 A CA -0.543 51.395 52.037 -0.165 0.000 0.827 265 A CB 0.330 19.145 19.000 -0.307 0.000 1.136 265 A HN 0.338 nan 8.150 nan 0.000 0.493 266 G N -0.421 108.319 108.800 -0.099 0.000 2.636 266 G HA2 0.332 4.291 3.960 -0.001 0.000 0.246 266 G HA3 0.332 4.291 3.960 -0.001 0.000 0.246 266 G C 0.420 175.329 174.900 0.016 0.000 1.216 266 G CA -0.050 45.034 45.100 -0.027 0.000 0.854 266 G HN 0.835 nan 8.290 nan 0.000 0.572 267 E N 0.067 120.319 120.200 0.088 0.000 2.171 267 E HA -0.160 4.190 4.350 -0.001 0.000 0.197 267 E C 2.277 178.939 176.600 0.103 0.000 0.997 267 E CA 0.891 57.379 56.400 0.147 0.000 0.810 267 E CB 0.056 29.814 29.700 0.096 0.000 0.738 267 E HN 0.376 nan 8.360 nan 0.000 0.467 268 K N 0.563 120.986 120.400 0.040 0.000 2.009 268 K HA -0.101 4.218 4.320 -0.001 0.000 0.210 268 K C 2.390 178.990 176.600 -0.002 0.000 1.049 268 K CA 1.090 57.388 56.287 0.018 0.000 0.929 268 K CB -0.451 32.048 32.500 -0.002 0.000 0.714 268 K HN -0.001 nan 8.250 nan 0.000 0.440 269 S N 0.987 116.648 115.700 -0.066 0.000 2.365 269 S HA -0.143 4.326 4.470 -0.001 0.000 0.225 269 S C 1.965 176.489 174.600 -0.127 0.000 1.039 269 S CA 1.528 59.639 58.200 -0.149 0.000 1.033 269 S CB -0.471 62.558 63.200 -0.286 0.000 0.887 269 S HN 0.238 nan 8.310 nan 0.000 0.447 270 F N 1.833 121.767 119.950 -0.027 0.000 2.113 270 F HA -0.112 4.414 4.527 -0.001 0.000 0.297 270 F C 2.509 178.291 175.800 -0.030 0.000 1.103 270 F CA 0.891 58.867 58.000 -0.039 0.000 1.248 270 F CB -0.307 38.661 39.000 -0.053 0.000 0.999 270 F HN 0.124 nan 8.300 nan 0.000 0.475 271 D N 0.041 120.546 120.400 0.175 0.000 2.133 271 D HA -0.220 4.420 4.640 -0.001 0.000 0.195 271 D C 2.190 178.530 176.300 0.066 0.000 0.997 271 D CA 1.153 55.211 54.000 0.098 0.000 0.840 271 D CB -0.470 40.371 40.800 0.069 0.000 0.947 271 D HN 0.222 nan 8.370 nan 0.000 0.452 272 R N 0.173 120.701 120.500 0.047 0.000 2.120 272 R HA -0.133 4.207 4.340 -0.001 0.000 0.234 272 R C 2.301 178.620 176.300 0.031 0.000 1.123 272 R CA 0.614 56.728 56.100 0.024 0.000 0.975 272 R CB -0.192 30.110 30.300 0.003 0.000 0.866 272 R HN 0.119 nan 8.270 nan 0.000 0.446 273 L N 0.487 121.742 121.223 0.053 0.000 2.044 273 L HA -0.087 4.253 4.340 -0.001 0.000 0.205 273 L C 1.930 178.821 176.870 0.034 0.000 1.075 273 L CA 1.484 56.362 54.840 0.064 0.000 0.747 273 L CB -0.668 41.458 42.059 0.111 0.000 0.903 273 L HN 0.197 nan 8.230 nan 0.000 0.435 274 L N -0.165 121.085 121.223 0.045 0.000 2.046 274 L HA -0.151 4.188 4.340 -0.001 0.000 0.208 274 L C 2.689 179.585 176.870 0.044 0.000 1.077 274 L CA 1.627 56.483 54.840 0.027 0.000 0.747 274 L CB -0.732 41.364 42.059 0.062 0.000 0.896 274 L HN 0.273 nan 8.230 nan 0.000 0.432 275 R N -0.436 120.085 120.500 0.035 0.000 2.113 275 R HA -0.186 4.154 4.340 -0.001 0.000 0.231 275 R C 2.220 178.503 176.300 -0.029 0.000 1.129 275 R CA 1.655 57.767 56.100 0.020 0.000 0.915 275 R CB -0.611 29.694 30.300 0.009 0.000 0.837 275 R HN 0.217 nan 8.270 nan 0.000 0.430 276 K N 0.960 121.309 120.400 -0.084 0.000 2.107 276 K HA -0.205 4.115 4.320 -0.001 0.000 0.211 276 K C 2.174 178.494 176.600 -0.467 0.000 1.049 276 K CA 1.420 57.552 56.287 -0.259 0.000 0.927 276 K CB -0.584 31.793 32.500 -0.204 0.000 0.714 276 K HN 0.266 nan 8.250 nan 0.000 0.452 277 L N 0.183 121.237 121.223 -0.283 0.000 2.017 277 L HA -0.203 4.137 4.340 -0.001 0.000 0.208 277 L C 2.726 179.651 176.870 0.093 0.000 1.073 277 L CA 1.325 56.036 54.840 -0.215 0.000 0.745 277 L CB -0.261 41.573 42.059 -0.376 0.000 0.894 277 L HN 0.215 nan 8.230 nan 0.000 0.432 278 R N -0.150 120.522 120.500 0.286 0.000 2.075 278 R HA -0.167 4.172 4.340 -0.001 0.000 0.232 278 R C 2.132 178.489 176.300 0.096 0.000 1.126 278 R CA 1.418 57.717 56.100 0.331 0.000 0.963 278 R CB -0.253 30.165 30.300 0.198 0.000 0.858 278 R HN 0.440 nan 8.270 nan 0.000 0.435 279 E N 0.066 120.273 120.200 0.012 0.000 2.160 279 E HA -0.161 4.189 4.350 -0.001 0.000 0.195 279 E C 1.684 178.273 176.600 -0.019 0.000 0.991 279 E CA 0.799 57.187 56.400 -0.021 0.000 0.810 279 E CB 0.087 29.757 29.700 -0.050 0.000 0.742 279 E HN 0.120 nan 8.360 nan 0.000 0.466 280 R N 0.413 120.897 120.500 -0.027 0.000 2.313 280 R HA 0.126 4.466 4.340 -0.001 0.000 0.199 280 R C 0.752 177.075 176.300 0.039 0.000 0.958 280 R CA 0.090 56.195 56.100 0.009 0.000 1.047 280 R CB -0.544 29.772 30.300 0.026 0.000 0.955 280 R HN 0.198 nan 8.270 nan 0.000 0.481 281 L N 2.262 123.515 121.223 0.050 0.000 2.479 281 L HA 0.028 4.368 4.340 -0.001 0.000 0.270 281 L C -0.735 176.125 176.870 -0.016 0.000 1.236 281 L CA -0.820 54.037 54.840 0.028 0.000 0.823 281 L CB 0.280 42.331 42.059 -0.013 0.000 1.098 281 L HN -0.031 nan 8.230 nan 0.000 0.500 282 P HA 0.043 nan 4.420 nan 0.000 0.255 282 P C 0.465 177.748 177.300 -0.028 0.000 1.248 282 P CA 0.543 63.624 63.100 -0.031 0.000 0.807 282 P CB 0.348 32.026 31.700 -0.037 0.000 1.150 283 K N 0.747 121.112 120.400 -0.058 0.000 2.044 283 K HA 0.112 4.431 4.320 -0.001 0.000 0.204 283 K C 1.626 178.256 176.600 0.051 0.000 1.049 283 K CA 0.923 57.153 56.287 -0.096 0.000 0.945 283 K CB -0.330 31.978 32.500 -0.320 0.000 0.724 283 K HN -0.008 nan 8.250 nan 0.000 0.440 284 A N 2.301 125.174 122.820 0.089 0.000 2.711 284 A HA -0.005 4.314 4.320 -0.001 0.000 0.242 284 A C 1.446 179.137 177.584 0.179 0.000 1.607 284 A CA 0.211 52.340 52.037 0.153 0.000 1.370 284 A CB -0.693 18.410 19.000 0.172 0.000 0.934 284 A HN 0.226 nan 8.150 nan 0.000 0.628 285 R N -0.373 120.186 120.500 0.099 0.000 2.052 285 R HA 0.017 4.356 4.340 -0.001 0.000 0.226 285 R C 0.132 176.451 176.300 0.031 0.000 1.145 285 R CA 1.178 57.318 56.100 0.068 0.000 0.952 285 R CB -0.025 30.262 30.300 -0.022 0.000 0.847 285 R HN 0.300 nan 8.270 nan 0.000 0.431 286 V N 2.613 122.438 119.914 -0.147 0.000 2.389 286 V HA 0.159 4.278 4.120 -0.001 0.000 0.264 286 V C -0.319 175.715 176.094 -0.101 0.000 1.049 286 V CA -0.271 61.871 62.300 -0.264 0.000 0.932 286 V CB 1.321 32.758 31.823 -0.643 0.000 1.011 286 V HN 0.025 nan 8.190 nan 0.000 0.475 287 V N 6.454 126.331 119.914 -0.063 0.000 2.407 287 V HA 0.299 4.418 4.120 -0.001 0.000 0.278 287 V C 0.107 176.160 176.094 -0.069 0.000 1.037 287 V CA -0.428 61.835 62.300 -0.062 0.000 0.900 287 V CB 1.833 33.582 31.823 -0.124 0.000 0.983 287 V HN 0.605 nan 8.190 nan 0.000 0.459 288 V N 4.795 124.664 119.914 -0.075 0.000 2.333 288 V HA 0.219 4.339 4.120 -0.001 0.000 0.274 288 V C 0.113 176.141 176.094 -0.110 0.000 1.028 288 V CA -0.366 61.837 62.300 -0.161 0.000 0.851 288 V CB 1.180 32.809 31.823 -0.324 0.000 1.000 288 V HN 0.974 nan 8.190 nan 0.000 0.456 289 C N 6.377 125.635 119.300 -0.071 0.000 2.225 289 C HA 0.451 4.910 4.460 -0.001 0.000 0.323 289 C C 0.389 175.390 174.990 0.018 0.000 1.164 289 C CA -0.729 58.304 59.018 0.025 0.000 1.565 289 C CB -0.873 26.916 27.740 0.081 0.000 2.124 289 C HN 0.850 nan 8.230 nan 0.000 0.461 290 F N 5.295 125.237 119.950 -0.013 0.000 2.626 290 F HA 0.341 4.867 4.527 -0.001 0.000 0.353 290 F C 0.505 176.401 175.800 0.160 0.000 1.230 290 F CA -0.112 57.882 58.000 -0.010 0.000 1.298 290 F CB -0.233 38.687 39.000 -0.135 0.000 1.670 290 F HN 0.575 nan 8.300 nan 0.000 0.633 291 C N 2.132 121.668 119.300 0.392 0.000 2.561 291 C HA 0.322 4.781 4.460 -0.001 0.000 0.319 291 C C 0.267 175.465 174.990 0.346 0.000 1.198 291 C CA -1.236 58.003 59.018 0.368 0.000 1.665 291 C CB 1.477 29.334 27.740 0.196 0.000 2.258 291 C HN 0.592 nan 8.230 nan 0.000 0.493 292 E N 0.718 121.069 120.200 0.253 0.000 2.398 292 E HA 0.253 4.603 4.350 -0.001 0.000 0.263 292 E C 1.350 177.960 176.600 0.017 0.000 1.046 292 E CA 0.539 56.972 56.400 0.057 0.000 0.908 292 E CB 0.802 30.532 29.700 0.050 0.000 0.963 292 E HN 0.890 nan 8.360 nan 0.000 0.431 293 G N 3.394 112.175 108.800 -0.032 0.000 2.596 293 G HA2 -0.306 3.654 3.960 -0.001 0.000 0.223 293 G HA3 -0.306 3.654 3.960 -0.001 0.000 0.223 293 G C 1.170 175.986 174.900 -0.140 0.000 1.120 293 G CA 1.159 46.224 45.100 -0.058 0.000 0.752 293 G HN 0.467 nan 8.290 nan 0.000 0.596 294 M N -0.237 119.304 119.600 -0.099 0.000 2.486 294 M HA 0.216 4.695 4.480 -0.001 0.000 0.264 294 M C 2.560 178.808 176.300 -0.087 0.000 1.125 294 M CA 0.812 56.040 55.300 -0.120 0.000 1.144 294 M CB -0.208 32.350 32.600 -0.070 0.000 1.353 294 M HN 0.098 nan 8.290 nan 0.000 0.466 295 T N -0.181 114.385 114.554 0.021 0.000 2.699 295 T HA -0.149 4.201 4.350 -0.001 0.000 0.268 295 T C 1.835 176.472 174.700 -0.105 0.000 1.036 295 T CA 1.736 63.915 62.100 0.132 0.000 1.147 295 T CB -0.375 68.590 68.868 0.162 0.000 0.862 295 T HN 0.146 nan 8.240 nan 0.000 0.446 296 V N 1.381 121.165 119.914 -0.216 0.000 2.216 296 V HA -0.209 3.910 4.120 -0.001 0.000 0.243 296 V C 2.608 178.346 176.094 -0.593 0.000 1.044 296 V CA 2.099 64.139 62.300 -0.433 0.000 0.995 296 V CB -0.635 30.794 31.823 -0.657 0.000 0.633 296 V HN 0.388 nan 8.190 nan 0.000 0.446 297 R N 0.202 120.341 120.500 -0.601 0.000 2.134 297 R HA -0.239 4.100 4.340 -0.001 0.000 0.248 297 R C 2.279 178.123 176.300 -0.761 0.000 1.143 297 R CA 2.289 58.001 56.100 -0.646 0.000 0.957 297 R CB -1.019 28.990 30.300 -0.485 0.000 0.867 297 R HN 0.582 nan 8.270 nan 0.000 0.441 298 G N 1.244 109.574 108.800 -0.784 0.000 2.469 298 G HA2 -0.298 3.662 3.960 -0.001 0.000 0.219 298 G HA3 -0.298 3.662 3.960 -0.001 0.000 0.219 298 G C 1.320 175.270 174.900 -1.584 0.000 1.150 298 G CA 0.841 45.125 45.100 -1.360 0.000 0.763 298 G HN 0.372 nan 8.290 nan 0.000 0.561 299 L N 0.356 120.860 121.223 -1.198 0.000 2.201 299 L HA 0.153 4.492 4.340 -0.001 0.000 0.212 299 L C 2.533 179.132 176.870 -0.452 0.000 1.105 299 L CA 1.176 55.613 54.840 -0.671 0.000 0.775 299 L CB -0.247 41.581 42.059 -0.384 0.000 0.913 299 L HN 0.234 nan 8.230 nan 0.000 0.440 300 L N -1.759 119.148 121.223 -0.528 0.000 2.095 300 L HA -0.099 4.241 4.340 -0.001 0.000 0.204 300 L C 2.601 179.294 176.870 -0.294 0.000 1.080 300 L CA 1.182 55.798 54.840 -0.373 0.000 0.759 300 L CB -0.789 40.976 42.059 -0.491 0.000 0.914 300 L HN 0.245 nan 8.230 nan 0.000 0.439 301 S N -0.083 115.290 115.700 -0.545 0.000 2.399 301 S HA -0.154 4.315 4.470 -0.001 0.000 0.231 301 S C 2.071 176.642 174.600 -0.048 0.000 1.022 301 S CA 1.199 59.283 58.200 -0.194 0.000 0.983 301 S CB -0.058 62.973 63.200 -0.280 0.000 0.803 301 S HN 0.439 nan 8.310 nan 0.000 0.480 302 A N 0.835 123.569 122.820 -0.144 0.000 2.015 302 A HA 0.095 4.415 4.320 -0.001 0.000 0.219 302 A C 2.097 179.689 177.584 0.015 0.000 1.163 302 A CA 1.148 53.166 52.037 -0.033 0.000 0.646 302 A CB -0.445 18.538 19.000 -0.027 0.000 0.806 302 A HN 0.631 nan 8.150 nan 0.000 0.448 303 M N -1.673 117.934 119.600 0.011 0.000 2.388 303 M HA 0.001 4.481 4.480 -0.001 0.000 0.265 303 M C 2.199 178.536 176.300 0.063 0.000 1.088 303 M CA 1.179 56.512 55.300 0.056 0.000 1.134 303 M CB -0.088 32.552 32.600 0.068 0.000 1.384 303 M HN 0.370 nan 8.290 nan 0.000 0.447 304 R N 1.071 121.627 120.500 0.094 0.000 2.062 304 R HA -0.018 4.321 4.340 -0.001 0.000 0.231 304 R C 2.038 178.363 176.300 0.041 0.000 1.136 304 R CA 1.820 57.967 56.100 0.078 0.000 0.948 304 R CB -0.300 30.084 30.300 0.141 0.000 0.845 304 R HN 0.182 nan 8.270 nan 0.000 0.430 305 R N -0.342 120.187 120.500 0.049 0.000 2.091 305 R HA -0.104 4.235 4.340 -0.001 0.000 0.238 305 R C 1.827 178.143 176.300 0.026 0.000 1.136 305 R CA 1.443 57.563 56.100 0.033 0.000 0.959 305 R CB -0.548 29.775 30.300 0.039 0.000 0.856 305 R HN 0.178 nan 8.270 nan 0.000 0.437 306 L N 0.685 121.927 121.223 0.032 0.000 2.650 306 L HA 0.152 4.491 4.340 -0.001 0.000 0.235 306 L C 0.887 177.768 176.870 0.017 0.000 1.149 306 L CA 1.019 55.876 54.840 0.027 0.000 0.887 306 L CB -0.391 41.692 42.059 0.039 0.000 1.021 306 L HN 0.412 nan 8.230 nan 0.000 0.441 307 G N -0.160 108.649 108.800 0.014 0.000 2.280 307 G HA2 -0.302 3.657 3.960 -0.001 0.000 0.282 307 G HA3 -0.302 3.657 3.960 -0.001 0.000 0.282 307 G C 0.515 175.413 174.900 -0.003 0.000 1.000 307 G CA 0.780 45.882 45.100 0.003 0.000 0.751 307 G HN 0.771 nan 8.290 nan 0.000 0.515 308 V N -2.789 117.128 119.914 0.004 0.000 2.644 308 V HA 0.871 4.991 4.120 -0.001 0.000 0.295 308 V C 0.171 176.260 176.094 -0.007 0.000 1.053 308 V CA -0.789 61.503 62.300 -0.015 0.000 0.987 308 V CB 2.156 33.965 31.823 -0.023 0.000 1.006 308 V HN 0.693 nan 8.190 nan 0.000 0.472 309 V N 3.844 123.741 119.914 -0.029 0.000 2.789 309 V HA 0.743 4.862 4.120 -0.001 0.000 0.300 309 V C 0.652 176.725 176.094 -0.034 0.000 1.184 309 V CA 0.175 62.466 62.300 -0.015 0.000 0.930 309 V CB 1.070 32.886 31.823 -0.011 0.000 1.041 309 V HN 1.726 nan 8.190 nan 0.000 0.430 310 G N 3.144 111.930 108.800 -0.024 0.000 2.141 310 G HA2 -0.189 3.770 3.960 -0.001 0.000 0.231 310 G HA3 -0.189 3.770 3.960 -0.001 0.000 0.231 310 G C 0.417 175.258 174.900 -0.098 0.000 0.984 310 G CA 0.541 45.622 45.100 -0.031 0.000 0.660 310 G HN 0.714 nan 8.290 nan 0.000 0.525 311 E N -1.221 118.854 120.200 -0.209 0.000 2.086 311 E HA 0.221 4.570 4.350 -0.001 0.000 0.190 311 E C 0.149 176.436 176.600 -0.523 0.000 0.975 311 E CA 0.422 56.549 56.400 -0.455 0.000 0.813 311 E CB 0.134 29.383 29.700 -0.752 0.000 0.768 311 E HN 0.439 nan 8.360 nan 0.000 0.457 312 F N 0.055 120.002 119.950 -0.005 0.000 2.450 312 F HA 0.350 4.876 4.527 -0.001 0.000 0.332 312 F C 0.270 176.070 175.800 -0.001 0.000 1.093 312 F CA -0.802 57.191 58.000 -0.011 0.000 1.003 312 F CB 1.927 40.925 39.000 -0.004 0.000 1.151 312 F HN -0.315 nan 8.300 nan 0.000 0.474 313 S N 3.075 118.878 115.700 0.172 0.000 2.472 313 S HA 0.808 5.278 4.470 -0.001 0.000 0.303 313 S C -0.703 173.935 174.600 0.064 0.000 1.099 313 S CA -0.539 57.720 58.200 0.097 0.000 1.077 313 S CB 0.534 63.751 63.200 0.028 0.000 1.031 313 S HN 0.495 nan 8.310 nan 0.000 0.487 314 L N 4.161 125.443 121.223 0.097 0.000 2.322 314 L HA 0.682 5.021 4.340 -0.001 0.000 0.269 314 L C -0.781 176.097 176.870 0.014 0.000 1.012 314 L CA -0.877 54.022 54.840 0.098 0.000 0.815 314 L CB 1.662 43.899 42.059 0.297 0.000 1.295 314 L HN 0.545 nan 8.230 nan 0.000 0.438 315 I N 1.184 121.742 120.570 -0.020 0.000 2.503 315 I HA 0.386 4.555 4.170 -0.001 0.000 0.282 315 I C -0.080 175.967 176.117 -0.117 0.000 1.059 315 I CA -0.262 60.976 61.300 -0.103 0.000 1.081 315 I CB 1.795 39.728 38.000 -0.112 0.000 1.210 315 I HN 0.625 nan 8.210 nan 0.000 0.450 316 G N 3.344 112.055 108.800 -0.148 0.000 2.432 316 G HA2 0.621 4.580 3.960 -0.001 0.000 0.331 316 G HA3 0.621 4.580 3.960 -0.001 0.000 0.331 316 G C -0.182 174.585 174.900 -0.221 0.000 1.170 316 G CA -0.420 44.649 45.100 -0.051 0.000 0.943 316 G HN 0.573 nan 8.290 nan 0.000 0.483 317 S N 0.229 115.761 115.700 -0.280 0.000 2.624 317 S HA 0.167 4.636 4.470 -0.001 0.000 0.263 317 S C 1.251 175.762 174.600 -0.148 0.000 1.287 317 S CA 0.157 58.093 58.200 -0.441 0.000 0.990 317 S CB 1.320 63.976 63.200 -0.906 0.000 0.950 317 S HN 0.768 nan 8.310 nan 0.000 0.561 318 D N -0.081 120.237 120.400 -0.137 0.000 2.417 318 D HA -0.101 4.539 4.640 -0.001 0.000 0.225 318 D C 1.447 177.768 176.300 0.035 0.000 0.983 318 D CA 1.082 55.060 54.000 -0.036 0.000 0.949 318 D CB -0.988 39.810 40.800 -0.002 0.000 0.879 318 D HN 0.694 nan 8.370 nan 0.000 0.520 319 G N -0.226 108.626 108.800 0.086 0.000 2.403 319 G HA2 -0.251 3.709 3.960 -0.001 0.000 0.216 319 G HA3 -0.251 3.709 3.960 -0.001 0.000 0.216 319 G C 1.218 176.185 174.900 0.112 0.000 1.154 319 G CA 0.473 45.588 45.100 0.025 0.000 0.784 319 G HN 0.321 nan 8.290 nan 0.000 0.538 320 W N 1.242 122.501 121.300 -0.067 0.000 2.539 320 W HA 0.419 5.078 4.660 -0.001 0.000 0.299 320 W C 1.746 178.196 176.519 -0.116 0.000 1.165 320 W CA 1.147 58.452 57.345 -0.066 0.000 1.400 320 W CB -0.662 28.776 29.460 -0.037 0.000 1.123 320 W HN 0.524 nan 8.180 nan 0.000 0.533 321 A N 1.565 124.389 122.820 0.007 0.000 5.568 321 A HA -0.354 3.965 4.320 -0.001 0.000 0.322 321 A C 0.693 178.022 177.584 -0.423 0.000 1.802 321 A CA 2.267 54.190 52.037 -0.189 0.000 0.727 321 A CB -2.014 16.914 19.000 -0.120 0.000 1.362 321 A HN 0.608 nan 8.150 nan 0.000 0.396 322 D N 0.230 120.305 120.400 -0.541 0.000 2.738 322 D HA 0.283 4.922 4.640 -0.001 0.000 0.246 322 D C 0.067 175.805 176.300 -0.936 0.000 1.270 322 D CA -0.208 53.062 54.000 -1.218 0.000 0.833 322 D CB -0.465 39.943 40.800 -0.653 0.000 1.040 322 D HN 0.568 nan 8.370 nan 0.000 0.487 323 R N 1.023 121.248 120.500 -0.458 0.000 2.248 323 R HA 0.157 4.496 4.340 -0.001 0.000 0.328 323 R C 0.478 176.829 176.300 0.085 0.000 1.067 323 R CA -0.391 55.638 56.100 -0.117 0.000 0.924 323 R CB 0.972 31.271 30.300 -0.003 0.000 1.013 323 R HN 0.035 nan 8.270 nan 0.000 0.454 324 D N 3.146 123.630 120.400 0.140 0.000 2.178 324 D HA -0.185 4.454 4.640 -0.001 0.000 0.201 324 D C 1.195 177.590 176.300 0.158 0.000 0.980 324 D CA 1.207 55.350 54.000 0.240 0.000 0.842 324 D CB 0.252 41.150 40.800 0.164 0.000 0.948 324 D HN 0.623 nan 8.370 nan 0.000 0.472 325 E N 1.160 121.412 120.200 0.087 0.000 2.331 325 E HA -0.114 4.235 4.350 -0.001 0.000 0.199 325 E C 2.214 178.826 176.600 0.019 0.000 1.008 325 E CA 0.520 56.945 56.400 0.042 0.000 0.843 325 E CB -0.328 29.379 29.700 0.012 0.000 0.761 325 E HN 0.247 nan 8.360 nan 0.000 0.507 326 V N 1.829 121.762 119.914 0.033 0.000 2.575 326 V HA -0.041 4.079 4.120 -0.001 0.000 0.242 326 V C 2.244 178.278 176.094 -0.100 0.000 1.045 326 V CA 1.127 63.378 62.300 -0.082 0.000 1.065 326 V CB -0.301 31.433 31.823 -0.148 0.000 0.717 326 V HN 0.321 nan 8.190 nan 0.000 0.467 327 I N -0.967 119.643 120.570 0.066 0.000 3.855 327 I HA 0.337 4.507 4.170 -0.001 0.000 0.327 327 I C 0.641 176.847 176.117 0.148 0.000 1.359 327 I CA -0.237 61.117 61.300 0.091 0.000 1.142 327 I CB -0.308 37.810 38.000 0.196 0.000 1.041 327 I HN 0.109 nan 8.210 nan 0.000 0.403 328 E N 2.665 122.946 120.200 0.136 0.000 2.868 328 E HA 0.161 4.510 4.350 -0.001 0.000 0.246 328 E C 1.442 178.140 176.600 0.164 0.000 0.962 328 E CA 1.591 58.071 56.400 0.134 0.000 0.955 328 E CB -0.087 29.675 29.700 0.104 0.000 0.903 328 E HN 0.636 nan 8.360 nan 0.000 0.524 329 G N 4.527 113.361 108.800 0.056 0.000 3.548 329 G HA2 -0.411 3.548 3.960 -0.001 0.000 0.224 329 G HA3 -0.411 3.548 3.960 -0.001 0.000 0.224 329 G C 0.707 175.511 174.900 -0.160 0.000 1.351 329 G CA 0.412 45.467 45.100 -0.075 0.000 0.905 329 G HN 0.615 nan 8.290 nan 0.000 0.561 330 Y N 2.949 123.202 120.300 -0.078 0.000 2.663 330 Y HA 0.271 4.821 4.550 -0.001 0.000 0.342 330 Y C 2.247 178.058 175.900 -0.147 0.000 1.224 330 Y CA 1.119 59.154 58.100 -0.109 0.000 1.268 330 Y CB -0.401 37.983 38.460 -0.126 0.000 1.070 330 Y HN 0.527 nan 8.280 nan 0.000 0.491 331 E N -0.410 119.732 120.200 -0.096 0.000 2.171 331 E HA -0.195 4.154 4.350 -0.001 0.000 0.197 331 E C 2.043 178.364 176.600 -0.465 0.000 0.997 331 E CA 1.556 57.781 56.400 -0.291 0.000 0.810 331 E CB -0.193 29.257 29.700 -0.417 0.000 0.738 331 E HN 0.339 nan 8.360 nan 0.000 0.467 332 V N 1.430 121.130 119.914 -0.357 0.000 2.302 332 V HA -0.188 3.931 4.120 -0.001 0.000 0.243 332 V C 2.073 178.107 176.094 -0.100 0.000 1.036 332 V CA 1.762 63.898 62.300 -0.273 0.000 1.020 332 V CB -0.565 31.161 31.823 -0.161 0.000 0.657 332 V HN 0.279 nan 8.190 nan 0.000 0.453 333 E N 1.935 122.119 120.200 -0.028 0.000 2.160 333 E HA -0.160 4.189 4.350 -0.001 0.000 0.195 333 E C 1.709 178.339 176.600 0.051 0.000 0.991 333 E CA 1.587 58.006 56.400 0.033 0.000 0.810 333 E CB -0.426 29.325 29.700 0.085 0.000 0.742 333 E HN 0.554 nan 8.360 nan 0.000 0.466 334 A N 1.816 124.663 122.820 0.044 0.000 2.797 334 A HA 0.066 4.386 4.320 -0.001 0.000 0.287 334 A C 0.458 178.142 177.584 0.166 0.000 1.369 334 A CA -0.473 51.639 52.037 0.125 0.000 0.968 334 A CB -0.525 18.515 19.000 0.066 0.000 1.069 334 A HN 0.043 nan 8.150 nan 0.000 0.571 335 N N -0.219 118.524 118.700 0.071 0.000 2.463 335 N HA 0.328 5.068 4.740 -0.001 0.000 0.270 335 N C 1.213 176.788 175.510 0.109 0.000 1.205 335 N CA 1.071 54.158 53.050 0.061 0.000 0.974 335 N CB 1.066 39.569 38.487 0.027 0.000 1.197 335 N HN 0.517 nan 8.380 nan 0.000 0.504 336 G N 0.178 109.039 108.800 0.101 0.000 2.205 336 G HA2 -0.238 3.722 3.960 -0.001 0.000 0.269 336 G HA3 -0.238 3.722 3.960 -0.001 0.000 0.269 336 G C 0.556 175.503 174.900 0.079 0.000 0.977 336 G CA 0.798 45.957 45.100 0.097 0.000 0.652 336 G HN 0.875 nan 8.290 nan 0.000 0.539 337 G N -0.649 108.190 108.800 0.063 0.000 2.544 337 G HA2 0.505 4.464 3.960 -0.001 0.000 0.242 337 G HA3 0.505 4.464 3.960 -0.001 0.000 0.242 337 G C 0.044 174.840 174.900 -0.173 0.000 1.247 337 G CA -0.371 44.714 45.100 -0.025 0.000 0.840 337 G HN 0.612 nan 8.290 nan 0.000 0.578 338 I N 1.059 121.521 120.570 -0.181 0.000 2.404 338 I HA 0.422 4.592 4.170 -0.001 0.000 0.293 338 I C 0.411 176.332 176.117 -0.326 0.000 0.992 338 I CA -0.548 60.650 61.300 -0.170 0.000 1.149 338 I CB 2.173 40.154 38.000 -0.032 0.000 1.315 338 I HN 0.639 nan 8.210 nan 0.000 0.446 339 T N 3.837 118.191 114.554 -0.334 0.000 2.906 339 T HA 0.606 4.955 4.350 -0.001 0.000 0.295 339 T C -0.588 173.959 174.700 -0.255 0.000 1.075 339 T CA -0.832 61.033 62.100 -0.393 0.000 1.005 339 T CB 2.063 70.564 68.868 -0.611 0.000 1.136 339 T HN 0.189 nan 8.240 nan 0.000 0.498 340 I N 1.994 122.397 120.570 -0.279 0.000 2.312 340 I HA 0.452 4.622 4.170 -0.001 0.000 0.290 340 I C 0.342 176.340 176.117 -0.199 0.000 1.008 340 I CA -0.666 60.472 61.300 -0.270 0.000 1.226 340 I CB 1.029 38.741 38.000 -0.480 0.000 1.371 340 I HN 0.811 nan 8.210 nan 0.000 0.468 341 K N 5.929 126.267 120.400 -0.104 0.000 2.210 341 K HA 0.636 4.956 4.320 -0.001 0.000 0.236 341 K C -1.074 175.567 176.600 0.070 0.000 1.016 341 K CA -0.732 55.520 56.287 -0.059 0.000 0.913 341 K CB 1.664 34.110 32.500 -0.090 0.000 1.141 341 K HN 0.466 nan 8.250 nan 0.000 0.462 342 L N 2.519 123.813 121.223 0.119 0.000 2.289 342 L HA 0.234 4.574 4.340 -0.001 0.000 0.285 342 L C -0.133 176.854 176.870 0.194 0.000 1.049 342 L CA -0.428 54.571 54.840 0.265 0.000 0.804 342 L CB 1.594 43.835 42.059 0.303 0.000 1.195 342 L HN 0.676 nan 8.230 nan 0.000 0.428 343 Q N 2.878 122.794 119.800 0.194 0.000 2.300 343 Q HA 0.191 4.530 4.340 -0.001 0.000 0.262 343 Q C -0.806 175.210 176.000 0.026 0.000 1.109 343 Q CA 0.297 56.147 55.803 0.078 0.000 0.905 343 Q CB 0.536 29.289 28.738 0.024 0.000 1.280 343 Q HN 0.482 nan 8.270 nan 0.000 0.426 344 S N 4.778 120.428 115.700 -0.083 0.000 2.511 344 S HA 0.350 4.819 4.470 -0.001 0.000 0.283 344 S C -2.742 171.740 174.600 -0.197 0.000 1.078 344 S CA -1.138 56.897 58.200 -0.275 0.000 0.994 344 S CB 0.698 63.497 63.200 -0.670 0.000 1.171 344 S HN 0.563 nan 8.310 nan 0.000 0.444 345 P HA 0.341 nan 4.420 nan 0.000 0.277 345 P C -0.659 176.584 177.300 -0.095 0.000 1.240 345 P CA -0.557 62.489 63.100 -0.090 0.000 0.798 345 P CB 0.319 31.992 31.700 -0.046 0.000 0.979 346 E N 0.205 120.373 120.200 -0.053 0.000 2.392 346 E HA 0.215 4.565 4.350 -0.001 0.000 0.264 346 E C -0.762 175.849 176.600 0.018 0.000 1.024 346 E CA -0.850 55.534 56.400 -0.028 0.000 0.903 346 E CB 0.319 30.023 29.700 0.006 0.000 0.963 346 E HN 0.041 nan 8.360 nan 0.000 0.432 347 V N 4.925 124.866 119.914 0.045 0.000 2.479 347 V HA -0.028 4.091 4.120 -0.001 0.000 0.281 347 V C 1.724 177.914 176.094 0.161 0.000 1.031 347 V CA -0.305 62.057 62.300 0.103 0.000 1.038 347 V CB 0.647 32.554 31.823 0.140 0.000 0.981 347 V HN 0.739 nan 8.190 nan 0.000 0.478 348 R N 3.055 123.633 120.500 0.130 0.000 2.103 348 R HA -0.151 4.189 4.340 -0.001 0.000 0.234 348 R C 2.549 178.947 176.300 0.163 0.000 1.132 348 R CA 2.255 58.432 56.100 0.130 0.000 0.925 348 R CB -0.790 29.572 30.300 0.104 0.000 0.842 348 R HN 0.800 nan 8.270 nan 0.000 0.430 349 S N 0.084 115.896 115.700 0.187 0.000 2.404 349 S HA -0.249 4.220 4.470 -0.001 0.000 0.230 349 S C 1.978 176.683 174.600 0.176 0.000 1.046 349 S CA 1.967 60.296 58.200 0.215 0.000 1.135 349 S CB -0.781 62.614 63.200 0.325 0.000 1.056 349 S HN 0.402 nan 8.310 nan 0.000 0.426 350 F N 2.520 122.518 119.950 0.080 0.000 2.082 350 F HA -0.252 4.274 4.527 -0.001 0.000 0.298 350 F C 1.932 177.802 175.800 0.118 0.000 1.091 350 F CA 2.596 60.613 58.000 0.029 0.000 1.230 350 F CB -1.062 37.998 39.000 0.101 0.000 0.983 350 F HN 0.284 nan 8.300 nan 0.000 0.485 351 D N 0.440 120.899 120.400 0.099 0.000 2.116 351 D HA -0.204 4.436 4.640 -0.001 0.000 0.193 351 D C 1.953 178.168 176.300 -0.142 0.000 0.998 351 D CA 1.790 55.798 54.000 0.013 0.000 0.836 351 D CB -0.580 40.338 40.800 0.197 0.000 0.951 351 D HN 0.403 nan 8.370 nan 0.000 0.449 352 D N -1.020 119.345 120.400 -0.057 0.000 2.178 352 D HA -0.174 4.465 4.640 -0.001 0.000 0.201 352 D C 1.852 178.095 176.300 -0.096 0.000 0.980 352 D CA 0.673 54.640 54.000 -0.056 0.000 0.842 352 D CB -0.190 40.621 40.800 0.018 0.000 0.948 352 D HN 0.372 nan 8.370 nan 0.000 0.472 353 Y N 0.090 120.210 120.300 -0.300 0.000 2.262 353 Y HA -0.051 4.499 4.550 -0.001 0.000 0.295 353 Y C 1.859 177.587 175.900 -0.286 0.000 1.121 353 Y CA 0.625 58.538 58.100 -0.310 0.000 1.144 353 Y CB -0.526 37.592 38.460 -0.569 0.000 1.043 353 Y HN -0.137 nan 8.280 nan 0.000 0.528 354 F N 0.165 119.606 119.950 -0.848 0.000 2.699 354 F HA 0.027 4.554 4.527 -0.001 0.000 0.298 354 F C 1.152 176.666 175.800 -0.477 0.000 1.154 354 F CA 0.972 58.490 58.000 -0.802 0.000 1.457 354 F CB -0.125 38.255 39.000 -1.033 0.000 1.106 354 F HN 0.119 nan 8.300 nan 0.000 0.585 355 L N -0.421 120.450 121.223 -0.587 0.000 2.316 355 L HA 0.061 4.400 4.340 -0.001 0.000 0.207 355 L C 1.680 178.358 176.870 -0.319 0.000 1.070 355 L CA 0.463 54.997 54.840 -0.510 0.000 0.820 355 L CB -0.244 41.569 42.059 -0.409 0.000 0.992 355 L HN -0.200 nan 8.230 nan 0.000 0.466 356 K N 0.828 121.065 120.400 -0.272 0.000 2.630 356 K HA 0.147 4.466 4.320 -0.001 0.000 0.204 356 K C -0.045 176.454 176.600 -0.169 0.000 1.024 356 K CA 0.029 56.217 56.287 -0.165 0.000 1.157 356 K CB -0.117 32.313 32.500 -0.118 0.000 0.899 356 K HN 0.230 nan 8.250 nan 0.000 0.501 357 L N 1.708 122.797 121.223 -0.223 0.000 2.367 357 L HA 0.165 4.505 4.340 -0.001 0.000 0.275 357 L C 0.416 177.322 176.870 0.061 0.000 1.129 357 L CA -0.046 54.686 54.840 -0.179 0.000 0.839 357 L CB 0.613 42.559 42.059 -0.188 0.000 1.133 357 L HN 0.110 nan 8.230 nan 0.000 0.453 358 R N 1.898 122.350 120.500 -0.080 0.000 2.732 358 R HA 0.233 4.573 4.340 -0.001 0.000 0.278 358 R C 0.543 176.735 176.300 -0.181 0.000 0.976 358 R CA -0.958 55.092 56.100 -0.083 0.000 0.963 358 R CB 1.698 31.935 30.300 -0.105 0.000 1.150 358 R HN 0.421 nan 8.270 nan 0.000 0.478 359 L N 1.765 122.763 121.223 -0.375 0.000 2.362 359 L HA -0.113 4.227 4.340 -0.001 0.000 0.219 359 L C 0.779 177.547 176.870 -0.170 0.000 1.134 359 L CA 1.984 56.624 54.840 -0.335 0.000 0.807 359 L CB -0.260 41.298 42.059 -0.835 0.000 0.927 359 L HN 0.722 nan 8.230 nan 0.000 0.447 360 D N -4.352 115.946 120.400 -0.169 0.000 2.433 360 D HA -0.007 4.632 4.640 -0.001 0.000 0.211 360 D C 1.564 177.801 176.300 -0.106 0.000 1.114 360 D CA 0.878 54.812 54.000 -0.110 0.000 0.837 360 D CB -0.389 40.354 40.800 -0.096 0.000 0.984 360 D HN 0.339 nan 8.370 nan 0.000 0.505 361 T N -2.940 111.533 114.554 -0.136 0.000 3.042 361 T HA 0.060 4.410 4.350 -0.001 0.000 0.245 361 T C 0.873 175.479 174.700 -0.157 0.000 1.029 361 T CA -0.182 61.842 62.100 -0.127 0.000 1.120 361 T CB -0.790 68.008 68.868 -0.117 0.000 0.917 361 T HN -0.011 nan 8.240 nan 0.000 0.467 362 N N 3.078 121.633 118.700 -0.241 0.000 2.412 362 N HA 0.088 4.828 4.740 -0.001 0.000 0.279 362 N C 1.135 176.534 175.510 -0.185 0.000 1.287 362 N CA 0.661 53.533 53.050 -0.296 0.000 0.948 362 N CB 0.795 38.907 38.487 -0.626 0.000 1.255 362 N HN 0.534 nan 8.380 nan 0.000 0.485 363 T N 0.781 115.241 114.554 -0.157 0.000 3.040 363 T HA -0.002 4.347 4.350 -0.001 0.000 0.252 363 T C 1.528 176.155 174.700 -0.121 0.000 1.064 363 T CA 0.118 62.148 62.100 -0.116 0.000 1.110 363 T CB -0.030 68.775 68.868 -0.106 0.000 0.921 363 T HN 0.587 nan 8.240 nan 0.000 0.480 364 R N 1.021 121.400 120.500 -0.202 0.000 2.200 364 R HA 0.183 4.522 4.340 -0.001 0.000 0.208 364 R C 0.713 177.001 176.300 -0.020 0.000 1.033 364 R CA 0.304 56.261 56.100 -0.238 0.000 1.000 364 R CB -0.457 29.445 30.300 -0.663 0.000 0.906 364 R HN 0.220 nan 8.270 nan 0.000 0.462 365 N N 2.571 121.319 118.700 0.081 0.000 2.527 365 N HA 0.126 4.866 4.740 -0.001 0.000 0.236 365 N C -1.831 173.775 175.510 0.159 0.000 0.999 365 N CA -2.527 50.703 53.050 0.301 0.000 0.935 365 N CB 1.600 40.387 38.487 0.501 0.000 1.132 365 N HN -0.057 nan 8.380 nan 0.000 0.511 366 P HA -0.017 nan 4.420 nan 0.000 0.230 366 P C 0.902 178.193 177.300 -0.015 0.000 1.158 366 P CA 0.753 63.764 63.100 -0.147 0.000 0.769 366 P CB 0.160 31.612 31.700 -0.413 0.000 0.807 367 W N -1.712 119.783 121.300 0.324 0.000 2.737 367 W HA 0.096 4.755 4.660 -0.001 0.000 0.262 367 W C 1.896 178.660 176.519 0.409 0.000 1.282 367 W CA -0.295 57.245 57.345 0.324 0.000 1.386 367 W CB -1.320 28.309 29.460 0.281 0.000 1.099 367 W HN -0.098 nan 8.180 nan 0.000 0.621 368 F N 1.804 122.049 119.950 0.493 0.000 2.045 368 F HA -0.238 4.288 4.527 -0.001 0.000 0.297 368 F C -0.426 175.643 175.800 0.448 0.000 1.114 368 F CA 2.387 60.711 58.000 0.540 0.000 1.207 368 F CB -1.922 37.306 39.000 0.380 0.000 0.964 368 F HN -0.243 nan 8.300 nan 0.000 0.486 369 P HA -0.276 nan 4.420 nan 0.000 0.216 369 P C 1.608 178.995 177.300 0.145 0.000 1.167 369 P CA 2.543 65.751 63.100 0.180 0.000 0.914 369 P CB -0.213 31.527 31.700 0.067 0.000 0.793 370 E N -1.553 118.780 120.200 0.222 0.000 2.049 370 E HA -0.245 4.104 4.350 -0.001 0.000 0.198 370 E C 1.941 178.667 176.600 0.210 0.000 1.007 370 E CA 1.158 57.692 56.400 0.224 0.000 0.809 370 E CB -0.647 29.241 29.700 0.314 0.000 0.749 370 E HN 0.076 nan 8.360 nan 0.000 0.450 371 F N 1.568 121.577 119.950 0.100 0.000 2.011 371 F HA -0.290 4.237 4.527 -0.001 0.000 0.296 371 F C 2.195 177.929 175.800 -0.110 0.000 1.144 371 F CA 2.280 60.273 58.000 -0.013 0.000 1.185 371 F CB -1.145 37.837 39.000 -0.031 0.000 0.961 371 F HN 0.291 nan 8.300 nan 0.000 0.485 372 W N 1.944 122.656 121.300 -0.979 0.000 2.275 372 W HA -0.338 4.322 4.660 -0.001 0.000 0.321 372 W C 2.264 178.348 176.519 -0.725 0.000 1.269 372 W CA 2.880 59.557 57.345 -1.114 0.000 1.274 372 W CB -0.825 28.277 29.460 -0.597 0.000 1.141 372 W HN 0.362 nan 8.180 nan 0.000 0.493 373 Q N -1.998 117.748 119.800 -0.089 0.000 2.119 373 Q HA -0.249 4.091 4.340 -0.001 0.000 0.201 373 Q C 2.293 178.070 176.000 -0.372 0.000 0.972 373 Q CA 1.585 57.311 55.803 -0.128 0.000 0.847 373 Q CB -0.854 27.914 28.738 0.051 0.000 0.903 373 Q HN 0.480 nan 8.270 nan 0.000 0.433 374 H N 0.754 119.646 119.070 -0.297 0.000 2.470 374 H HA 0.002 4.557 4.556 -0.001 0.000 0.289 374 H C 2.035 177.126 175.328 -0.396 0.000 1.033 374 H CA 1.077 57.013 56.048 -0.188 0.000 1.331 374 H CB 0.424 30.194 29.762 0.013 0.000 1.414 374 H HN 0.002 nan 8.280 nan 0.000 0.545 375 R N 0.210 120.246 120.500 -0.774 0.000 2.153 375 R HA -0.018 4.321 4.340 -0.001 0.000 0.218 375 R C 1.187 176.922 176.300 -0.941 0.000 1.072 375 R CA 1.261 56.756 56.100 -1.009 0.000 0.990 375 R CB -0.710 28.571 30.300 -1.698 0.000 0.889 375 R HN 0.317 nan 8.270 nan 0.000 0.452 376 F N 0.219 119.754 119.950 -0.691 0.000 2.706 376 F HA 0.290 4.816 4.527 -0.001 0.000 0.308 376 F C -0.054 175.410 175.800 -0.560 0.000 1.095 376 F CA -0.744 56.907 58.000 -0.583 0.000 1.244 376 F CB 0.474 39.096 39.000 -0.631 0.000 1.063 376 F HN -0.102 nan 8.300 nan 0.000 0.582 377 Q N 1.409 120.791 119.800 -0.697 0.000 2.438 377 Q HA -0.210 4.130 4.340 -0.001 0.000 0.356 377 Q C -0.699 174.740 176.000 -0.935 0.000 1.438 377 Q CA 0.708 55.777 55.803 -1.224 0.000 0.973 377 Q CB -1.934 26.554 28.738 -0.417 0.000 1.151 377 Q HN 0.621 nan 8.270 nan 0.000 0.328 378 c N -0.816 117.153 118.600 -1.052 0.000 3.292 378 c HA 0.858 5.427 4.570 -0.001 0.000 0.338 378 c C -0.571 173.489 174.090 -0.051 0.000 1.323 378 c CA -1.190 54.967 56.329 -0.287 0.000 1.232 378 c CB 2.159 44.600 42.510 -0.115 0.000 1.517 378 c HN 0.852 nan 8.230 nan 0.000 0.470 379 R N 1.506 122.079 120.500 0.122 0.000 2.854 379 R HA 0.898 5.238 4.340 -0.001 0.000 0.271 379 R C -1.321 175.047 176.300 0.114 0.000 0.996 379 R CA -0.723 55.476 56.100 0.165 0.000 0.961 379 R CB 1.245 31.671 30.300 0.210 0.000 1.182 379 R HN 0.856 nan 8.270 nan 0.000 0.479 380 L N 0.797 122.084 121.223 0.107 0.000 2.400 380 L HA 0.441 4.781 4.340 -0.001 0.000 0.264 380 L C -1.801 175.131 176.870 0.103 0.000 1.061 380 L CA -2.621 52.279 54.840 0.101 0.000 0.799 380 L CB 1.520 43.645 42.059 0.110 0.000 1.240 380 L HN 0.481 nan 8.230 nan 0.000 0.461 381 P HA 0.075 nan 4.420 nan 0.000 0.237 381 P C 0.611 177.961 177.300 0.084 0.000 1.701 381 P CA 0.681 63.826 63.100 0.074 0.000 0.955 381 P CB -0.051 31.681 31.700 0.053 0.000 1.937 382 G N -0.810 108.054 108.800 0.107 0.000 4.244 382 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.222 382 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.222 382 G C 0.229 175.236 174.900 0.178 0.000 1.665 382 G CA 0.135 45.299 45.100 0.107 0.000 1.315 382 G HN 0.586 nan 8.290 nan 0.000 0.637 383 H N -0.267 118.826 119.070 0.037 0.000 1.452 383 H HA -0.154 4.401 4.556 -0.001 0.000 0.090 383 H C 1.082 176.435 175.328 0.042 0.000 2.193 383 H CA 1.734 57.806 56.048 0.040 0.000 1.901 383 H CB -1.226 28.570 29.762 0.057 0.000 2.257 383 H HN 0.700 nan 8.280 nan 0.000 0.961 384 L N 0.054 121.457 121.223 0.299 0.000 2.730 384 L HA 0.210 4.549 4.340 -0.001 0.000 0.236 384 L C 1.125 178.206 176.870 0.352 0.000 1.061 384 L CA 0.469 55.461 54.840 0.254 0.000 0.898 384 L CB 0.385 42.501 42.059 0.095 0.000 1.270 384 L HN 0.247 nan 8.230 nan 0.000 0.500 385 L N 0.890 122.462 121.223 0.583 0.000 3.047 385 L HA 0.285 4.624 4.340 -0.001 0.000 0.242 385 L C 0.249 177.133 176.870 0.022 0.000 1.315 385 L CA -0.063 54.884 54.840 0.179 0.000 1.042 385 L CB 0.264 42.385 42.059 0.103 0.000 1.420 385 L HN 0.105 nan 8.230 nan 0.000 0.517 386 E N 2.032 122.308 120.200 0.126 0.000 2.220 386 E HA -0.037 4.312 4.350 -0.001 0.000 0.272 386 E C -0.015 176.650 176.600 0.109 0.000 1.099 386 E CA -0.273 56.188 56.400 0.101 0.000 0.907 386 E CB 0.522 30.305 29.700 0.139 0.000 1.022 386 E HN 0.268 nan 8.360 nan 0.000 0.428 387 N N 7.107 125.887 118.700 0.134 0.000 2.415 387 N HA 0.059 4.798 4.740 -0.001 0.000 0.250 387 N C -1.795 173.815 175.510 0.168 0.000 1.127 387 N CA -1.912 51.243 53.050 0.174 0.000 0.945 387 N CB 1.182 39.845 38.487 0.293 0.000 1.196 387 N HN 0.423 nan 8.380 nan 0.000 0.499 388 P HA -0.105 nan 4.420 nan 0.000 0.216 388 P C 0.888 178.175 177.300 -0.022 0.000 1.153 388 P CA 0.850 63.979 63.100 0.048 0.000 0.848 388 P CB 0.355 32.071 31.700 0.026 0.000 0.787 389 N N -0.260 118.350 118.700 -0.150 0.000 2.251 389 N HA -0.175 4.564 4.740 -0.001 0.000 0.196 389 N C 0.441 175.646 175.510 -0.508 0.000 0.993 389 N CA 1.008 53.829 53.050 -0.382 0.000 0.896 389 N CB -0.563 37.555 38.487 -0.615 0.000 0.994 389 N HN 0.289 nan 8.380 nan 0.000 0.452 390 F N 0.097 120.067 119.950 0.033 0.000 2.399 390 F HA 0.266 4.792 4.527 -0.001 0.000 0.328 390 F C 1.658 177.472 175.800 0.023 0.000 1.084 390 F CA -0.802 57.213 58.000 0.024 0.000 1.053 390 F CB 1.252 40.267 39.000 0.025 0.000 1.209 390 F HN -0.370 nan 8.300 nan 0.000 0.502 391 K N 0.945 121.479 120.400 0.223 0.000 2.202 391 K HA 0.098 4.417 4.320 -0.001 0.000 0.201 391 K C 0.223 176.892 176.600 0.115 0.000 1.051 391 K CA 0.532 56.895 56.287 0.126 0.000 0.977 391 K CB 0.111 32.664 32.500 0.088 0.000 0.792 391 K HN 0.564 nan 8.250 nan 0.000 0.469 392 K N 1.345 121.819 120.400 0.122 0.000 2.180 392 K HA 0.240 4.560 4.320 -0.001 0.000 0.251 392 K C -0.117 176.525 176.600 0.069 0.000 1.014 392 K CA -0.289 56.038 56.287 0.067 0.000 0.913 392 K CB 1.123 33.638 32.500 0.025 0.000 1.008 392 K HN -0.280 nan 8.250 nan 0.000 0.490 393 V N 1.850 121.791 119.914 0.045 0.000 2.409 393 V HA 0.089 4.209 4.120 -0.001 0.000 0.291 393 V C -0.125 175.995 176.094 0.045 0.000 1.020 393 V CA -1.179 61.153 62.300 0.053 0.000 0.848 393 V CB 1.216 33.070 31.823 0.051 0.000 0.990 393 V HN 0.919 nan 8.190 nan 0.000 0.430 394 c N 3.585 122.227 118.600 0.070 0.000 2.563 394 c HA 0.117 4.686 4.570 -0.001 0.000 0.411 394 c C 2.290 176.435 174.090 0.092 0.000 1.386 394 c CA 0.643 57.043 56.329 0.119 0.000 1.703 394 c CB -0.180 42.472 42.510 0.237 0.000 2.596 394 c HN 1.070 nan 8.230 nan 0.000 0.605 395 T N -0.319 114.282 114.554 0.079 0.000 2.978 395 T HA 0.231 4.580 4.350 -0.001 0.000 0.262 395 T C 1.586 176.326 174.700 0.067 0.000 1.063 395 T CA 1.503 63.629 62.100 0.044 0.000 1.140 395 T CB -0.215 68.655 68.868 0.003 0.000 0.886 395 T HN 1.854 nan 8.240 nan 0.000 0.470 396 G N 1.223 110.124 108.800 0.169 0.000 2.195 396 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.246 396 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.246 396 G C 0.725 175.723 174.900 0.163 0.000 0.984 396 G CA 0.272 45.434 45.100 0.104 0.000 0.633 396 G HN 0.540 nan 8.290 nan 0.000 0.525 397 N N 0.994 119.777 118.700 0.139 0.000 2.203 397 N HA 0.271 5.010 4.740 -0.001 0.000 0.207 397 N C 0.572 176.098 175.510 0.027 0.000 1.130 397 N CA 0.226 53.328 53.050 0.086 0.000 0.861 397 N CB 0.296 38.789 38.487 0.011 0.000 1.005 397 N HN 0.626 nan 8.380 nan 0.000 0.507 398 E N -0.221 119.953 120.200 -0.043 0.000 2.422 398 E HA 0.082 4.431 4.350 -0.001 0.000 0.260 398 E C -0.131 176.216 176.600 -0.421 0.000 1.108 398 E CA 0.389 56.483 56.400 -0.511 0.000 0.943 398 E CB 0.503 29.345 29.700 -1.430 0.000 0.961 398 E HN -0.157 nan 8.360 nan 0.000 0.443 399 S N 0.816 116.247 115.700 -0.448 0.000 2.462 399 S HA 0.249 4.718 4.470 -0.001 0.000 0.294 399 S C 0.565 175.077 174.600 -0.146 0.000 1.144 399 S CA -0.614 57.460 58.200 -0.210 0.000 1.088 399 S CB 0.318 63.437 63.200 -0.136 0.000 1.009 399 S HN 0.455 nan 8.310 nan 0.000 0.484 400 L N 4.026 125.238 121.223 -0.019 0.000 2.675 400 L HA 0.104 4.443 4.340 -0.001 0.000 0.238 400 L C 1.754 178.637 176.870 0.021 0.000 1.155 400 L CA 0.699 55.564 54.840 0.042 0.000 0.881 400 L CB -0.197 41.775 42.059 -0.144 0.000 1.008 400 L HN 0.709 nan 8.230 nan 0.000 0.443 401 E N 0.236 120.434 120.200 -0.005 0.000 2.447 401 E HA -0.047 4.303 4.350 -0.001 0.000 0.195 401 E C 0.340 177.003 176.600 0.104 0.000 1.028 401 E CA -0.090 56.332 56.400 0.037 0.000 0.876 401 E CB 0.311 30.003 29.700 -0.014 0.000 0.885 401 E HN 0.574 nan 8.360 nan 0.000 0.500 402 E N 2.106 122.349 120.200 0.071 0.000 2.104 402 E HA 0.046 4.395 4.350 -0.001 0.000 0.278 402 E C -0.319 176.341 176.600 0.099 0.000 1.127 402 E CA -0.282 56.153 56.400 0.060 0.000 0.897 402 E CB 0.044 29.747 29.700 0.004 0.000 1.043 402 E HN -0.077 nan 8.360 nan 0.000 0.410 403 N N 1.675 120.433 118.700 0.097 0.000 2.815 403 N HA -0.233 4.506 4.740 -0.001 0.000 0.249 403 N C -1.265 174.328 175.510 0.138 0.000 1.114 403 N CA 0.663 53.766 53.050 0.089 0.000 0.717 403 N CB -1.724 36.797 38.487 0.058 0.000 1.074 403 N HN 0.668 nan 8.380 nan 0.000 0.555 404 Y N 0.844 121.183 120.300 0.065 0.000 2.377 404 Y HA 0.412 4.962 4.550 -0.001 0.000 0.330 404 Y C -0.028 175.920 175.900 0.081 0.000 1.108 404 Y CA -0.210 57.950 58.100 0.100 0.000 1.308 404 Y CB 0.909 39.442 38.460 0.122 0.000 1.216 404 Y HN -0.036 nan 8.280 nan 0.000 0.518 405 V N 7.250 126.744 119.914 -0.700 0.000 2.532 405 V HA 0.165 4.285 4.120 -0.001 0.000 0.294 405 V C -0.398 175.217 176.094 -0.799 0.000 1.036 405 V CA -1.154 60.774 62.300 -0.619 0.000 0.876 405 V CB 1.367 33.036 31.823 -0.257 0.000 1.012 405 V HN 0.811 nan 8.190 nan 0.000 0.432 406 Q N 2.387 121.723 119.800 -0.773 0.000 2.395 406 Q HA 0.061 4.401 4.340 -0.001 0.000 0.271 406 Q C 0.030 175.856 176.000 -0.289 0.000 1.026 406 Q CA -0.185 55.395 55.803 -0.372 0.000 0.900 406 Q CB 0.871 29.585 28.738 -0.039 0.000 1.266 406 Q HN 0.834 nan 8.270 nan 0.000 0.430 407 D N 1.337 121.554 120.400 -0.304 0.000 2.533 407 D HA -0.094 4.545 4.640 -0.001 0.000 0.236 407 D C 0.831 176.940 176.300 -0.317 0.000 1.137 407 D CA 0.865 54.639 54.000 -0.377 0.000 0.867 407 D CB 0.939 41.436 40.800 -0.506 0.000 1.170 407 D HN 0.589 nan 8.370 nan 0.000 0.474 408 S N 4.573 120.101 115.700 -0.286 0.000 2.349 408 S HA -0.209 4.261 4.470 -0.001 0.000 0.216 408 S C 1.482 175.962 174.600 -0.200 0.000 1.033 408 S CA 0.650 58.729 58.200 -0.202 0.000 1.021 408 S CB -0.359 62.756 63.200 -0.143 0.000 0.968 408 S HN 0.573 nan 8.310 nan 0.000 0.426 409 K N 1.299 121.593 120.400 -0.178 0.000 2.585 409 K HA 0.028 4.347 4.320 -0.001 0.000 0.194 409 K C 1.767 178.244 176.600 -0.205 0.000 1.037 409 K CA 0.727 56.989 56.287 -0.043 0.000 0.964 409 K CB -0.800 31.702 32.500 0.003 0.000 0.787 409 K HN 0.526 nan 8.250 nan 0.000 0.488 410 M N 1.453 120.850 119.600 -0.340 0.000 2.192 410 M HA -0.169 4.310 4.480 -0.001 0.000 0.256 410 M C 1.782 177.893 176.300 -0.316 0.000 1.076 410 M CA 2.034 57.084 55.300 -0.415 0.000 1.075 410 M CB -0.980 31.330 32.600 -0.484 0.000 1.368 410 M HN 0.162 nan 8.290 nan 0.000 0.406 411 G N -0.875 107.735 108.800 -0.316 0.000 2.421 411 G HA2 -0.202 3.757 3.960 -0.001 0.000 0.216 411 G HA3 -0.202 3.757 3.960 -0.001 0.000 0.216 411 G C 1.240 176.012 174.900 -0.213 0.000 1.171 411 G CA 0.971 45.888 45.100 -0.306 0.000 0.775 411 G HN 0.514 nan 8.290 nan 0.000 0.543 412 F N 0.845 120.777 119.950 -0.031 0.000 2.095 412 F HA -0.092 4.435 4.527 -0.001 0.000 0.298 412 F C 2.940 178.810 175.800 0.116 0.000 1.104 412 F CA 0.704 58.737 58.000 0.054 0.000 1.232 412 F CB -1.057 37.976 39.000 0.054 0.000 0.987 412 F HN -0.032 nan 8.300 nan 0.000 0.475 413 V N 0.636 120.642 119.914 0.154 0.000 2.380 413 V HA -0.321 3.799 4.120 -0.001 0.000 0.251 413 V C 2.299 178.531 176.094 0.230 0.000 1.063 413 V CA 1.814 64.215 62.300 0.169 0.000 1.055 413 V CB -0.658 31.036 31.823 -0.216 0.000 0.657 413 V HN 0.325 nan 8.190 nan 0.000 0.455 414 I N -0.333 120.320 120.570 0.138 0.000 2.277 414 I HA -0.140 4.030 4.170 -0.001 0.000 0.243 414 I C 2.385 178.677 176.117 0.292 0.000 1.094 414 I CA 1.142 62.544 61.300 0.171 0.000 1.393 414 I CB -0.697 37.394 38.000 0.152 0.000 1.078 414 I HN 0.303 nan 8.210 nan 0.000 0.417 415 N N 1.654 120.558 118.700 0.340 0.000 2.060 415 N HA -0.221 4.519 4.740 -0.001 0.000 0.195 415 N C 1.916 177.710 175.510 0.474 0.000 1.028 415 N CA 1.935 55.264 53.050 0.465 0.000 0.861 415 N CB -0.537 38.227 38.487 0.462 0.000 1.029 415 N HN 0.401 nan 8.380 nan 0.000 0.428 416 A N 1.472 124.530 122.820 0.398 0.000 1.859 416 A HA -0.192 4.127 4.320 -0.001 0.000 0.218 416 A C 2.409 180.130 177.584 0.227 0.000 1.209 416 A CA 1.653 53.884 52.037 0.323 0.000 0.639 416 A CB -1.058 18.125 19.000 0.304 0.000 0.835 416 A HN 0.292 nan 8.150 nan 0.000 0.450 417 I N -2.140 118.528 120.570 0.164 0.000 2.113 417 I HA -0.372 3.797 4.170 -0.001 0.000 0.242 417 I C 2.491 178.588 176.117 -0.035 0.000 1.064 417 I CA 2.177 63.493 61.300 0.026 0.000 1.320 417 I CB -0.547 37.431 38.000 -0.037 0.000 1.028 417 I HN 0.488 nan 8.210 nan 0.000 0.406 418 Y N 0.509 120.771 120.300 -0.064 0.000 2.114 418 Y HA -0.358 4.192 4.550 -0.001 0.000 0.282 418 Y C 2.649 178.437 175.900 -0.187 0.000 1.165 418 Y CA 1.575 59.528 58.100 -0.246 0.000 1.148 418 Y CB -0.479 37.681 38.460 -0.500 0.000 0.972 418 Y HN 0.197 nan 8.280 nan 0.000 0.504 419 A N -0.405 122.535 122.820 0.201 0.000 1.917 419 A HA -0.324 3.996 4.320 -0.001 0.000 0.219 419 A C 2.159 179.898 177.584 0.257 0.000 1.182 419 A CA 2.171 54.518 52.037 0.516 0.000 0.633 419 A CB -0.824 18.627 19.000 0.752 0.000 0.819 419 A HN 0.503 nan 8.150 nan 0.000 0.448 420 M N 0.038 119.710 119.600 0.121 0.000 2.159 420 M HA -0.044 4.436 4.480 -0.001 0.000 0.263 420 M C 2.095 178.386 176.300 -0.015 0.000 1.063 420 M CA 1.563 56.874 55.300 0.019 0.000 1.110 420 M CB -0.726 31.856 32.600 -0.030 0.000 1.374 420 M HN 0.408 nan 8.290 nan 0.000 0.411 421 A N -1.048 121.747 122.820 -0.043 0.000 1.840 421 A HA -0.161 4.158 4.320 -0.001 0.000 0.214 421 A C 2.165 179.701 177.584 -0.081 0.000 1.198 421 A CA 1.630 53.596 52.037 -0.118 0.000 0.608 421 A CB -1.218 17.648 19.000 -0.224 0.000 0.839 421 A HN 0.627 nan 8.150 nan 0.000 0.443 422 H N -0.362 118.704 119.070 -0.006 0.000 2.319 422 H HA -0.168 4.388 4.556 -0.001 0.000 0.297 422 H C 2.480 177.835 175.328 0.044 0.000 1.097 422 H CA 1.688 57.763 56.048 0.046 0.000 1.285 422 H CB -0.823 29.037 29.762 0.164 0.000 1.368 422 H HN 0.501 nan 8.280 nan 0.000 0.495 423 G N 1.054 109.982 108.800 0.213 0.000 2.529 423 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.219 423 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.219 423 G C 2.025 176.891 174.900 -0.058 0.000 1.177 423 G CA 1.031 46.196 45.100 0.107 0.000 0.773 423 G HN 0.290 nan 8.290 nan 0.000 0.573 424 L N -0.148 121.023 121.223 -0.087 0.000 2.017 424 L HA -0.163 4.177 4.340 -0.001 0.000 0.208 424 L C 2.985 179.735 176.870 -0.201 0.000 1.073 424 L CA 1.760 56.503 54.840 -0.161 0.000 0.745 424 L CB -0.548 41.431 42.059 -0.133 0.000 0.894 424 L HN 0.330 nan 8.230 nan 0.000 0.432 425 Q N 0.672 120.359 119.800 -0.189 0.000 2.029 425 Q HA -0.254 4.085 4.340 -0.001 0.000 0.209 425 Q C 1.951 177.731 176.000 -0.367 0.000 0.999 425 Q CA 2.227 57.855 55.803 -0.292 0.000 0.857 425 Q CB -0.188 28.388 28.738 -0.269 0.000 0.926 425 Q HN 0.411 nan 8.270 nan 0.000 0.415 426 N N -0.094 118.473 118.700 -0.222 0.000 2.069 426 N HA -0.218 4.521 4.740 -0.001 0.000 0.191 426 N C 1.802 177.127 175.510 -0.308 0.000 1.031 426 N CA 1.793 54.809 53.050 -0.056 0.000 0.852 426 N CB -0.482 38.163 38.487 0.264 0.000 1.018 426 N HN 0.491 nan 8.380 nan 0.000 0.423 427 M N 0.648 119.652 119.600 -0.993 0.000 2.106 427 M HA -0.230 4.249 4.480 -0.001 0.000 0.259 427 M C 2.322 178.355 176.300 -0.444 0.000 1.068 427 M CA 1.695 56.085 55.300 -1.516 0.000 1.100 427 M CB -0.341 31.650 32.600 -1.015 0.000 1.351 427 M HN 0.218 nan 8.290 nan 0.000 0.404 428 H N -0.621 118.260 119.070 -0.315 0.000 2.293 428 H HA -0.198 4.358 4.556 -0.001 0.000 0.300 428 H C 1.789 177.152 175.328 0.059 0.000 1.082 428 H CA 2.562 58.540 56.048 -0.117 0.000 1.308 428 H CB -0.689 29.000 29.762 -0.123 0.000 1.375 428 H HN 0.674 nan 8.280 nan 0.000 0.495 429 H N -0.322 118.822 119.070 0.123 0.000 2.321 429 H HA -0.159 4.396 4.556 -0.001 0.000 0.295 429 H C 2.343 177.708 175.328 0.061 0.000 1.102 429 H CA 0.967 57.079 56.048 0.107 0.000 1.266 429 H CB 0.177 30.039 29.762 0.167 0.000 1.363 429 H HN 0.497 nan 8.280 nan 0.000 0.492 430 A N 0.600 123.587 122.820 0.278 0.000 1.874 430 A HA -0.042 4.278 4.320 -0.001 0.000 0.214 430 A C 2.298 179.967 177.584 0.142 0.000 1.189 430 A CA 0.856 53.050 52.037 0.260 0.000 0.615 430 A CB -0.381 18.924 19.000 0.509 0.000 0.830 430 A HN 0.259 nan 8.150 nan 0.000 0.443 431 L N -1.326 119.947 121.223 0.083 0.000 2.446 431 L HA 0.014 4.353 4.340 -0.001 0.000 0.219 431 L C 0.222 177.063 176.870 -0.049 0.000 1.116 431 L CA 0.092 54.948 54.840 0.026 0.000 0.844 431 L CB 0.152 42.222 42.059 0.018 0.000 0.970 431 L HN 0.371 nan 8.230 nan 0.000 0.457 432 c N 0.749 119.253 118.600 -0.160 0.000 3.290 432 c HA 0.305 4.874 4.570 -0.001 0.000 0.206 432 c C -2.076 171.911 174.090 -0.173 0.000 1.639 432 c CA -1.453 54.750 56.329 -0.210 0.000 1.408 432 c CB -0.364 41.870 42.510 -0.460 0.000 2.197 432 c HN 0.108 nan 8.230 nan 0.000 0.508 433 P HA 0.209 nan 4.420 nan 0.000 0.267 433 P C 1.031 178.341 177.300 0.016 0.000 1.200 433 P CA 1.792 64.886 63.100 -0.009 0.000 0.772 433 P CB 0.836 32.542 31.700 0.010 0.000 0.855 434 G N 0.913 109.728 108.800 0.026 0.000 2.562 434 G HA2 -0.286 3.673 3.960 -0.001 0.000 0.241 434 G HA3 -0.286 3.673 3.960 -0.001 0.000 0.241 434 G C 0.601 175.536 174.900 0.058 0.000 1.120 434 G CA 0.370 45.484 45.100 0.024 0.000 0.673 434 G HN 0.799 nan 8.290 nan 0.000 0.519 435 H N 1.119 120.190 119.070 0.002 0.000 2.897 435 H HA 0.357 4.912 4.556 -0.001 0.000 0.347 435 H C 1.815 177.226 175.328 0.139 0.000 1.068 435 H CA 1.002 57.070 56.048 0.034 0.000 1.426 435 H CB 1.284 31.035 29.762 -0.017 0.000 1.410 435 H HN 0.099 nan 8.280 nan 0.000 0.597 436 V N 4.134 124.322 119.914 0.458 0.000 2.374 436 V HA 0.065 4.184 4.120 -0.001 0.000 0.241 436 V C 1.851 178.118 176.094 0.289 0.000 1.034 436 V CA 1.345 63.832 62.300 0.312 0.000 1.037 436 V CB -0.590 31.343 31.823 0.184 0.000 0.682 436 V HN 0.810 nan 8.190 nan 0.000 0.463 437 G N -0.147 108.801 108.800 0.247 0.000 2.783 437 G HA2 0.435 4.394 3.960 -0.001 0.000 0.182 437 G HA3 0.435 4.394 3.960 -0.001 0.000 0.182 437 G C -0.395 174.532 174.900 0.045 0.000 1.516 437 G CA -0.625 44.523 45.100 0.080 0.000 1.079 437 G HN 0.220 nan 8.290 nan 0.000 0.573 438 L N 0.454 121.631 121.223 -0.076 0.000 2.289 438 L HA 0.376 4.715 4.340 -0.001 0.000 0.285 438 L C 0.473 177.176 176.870 -0.277 0.000 1.049 438 L CA -0.881 53.904 54.840 -0.092 0.000 0.804 438 L CB 1.272 43.301 42.059 -0.049 0.000 1.195 438 L HN 0.671 nan 8.230 nan 0.000 0.428 439 c N -0.250 118.171 118.600 -0.298 0.000 2.349 439 c HA 0.394 4.963 4.570 -0.001 0.000 0.361 439 c C 1.426 175.454 174.090 -0.102 0.000 1.189 439 c CA -0.742 55.418 56.329 -0.282 0.000 2.155 439 c CB 1.295 43.669 42.510 -0.226 0.000 2.336 439 c HN 0.901 nan 8.230 nan 0.000 0.540 440 D N 1.008 121.381 120.400 -0.045 0.000 2.292 440 D HA -0.113 4.527 4.640 -0.001 0.000 0.205 440 D C 2.065 178.358 176.300 -0.010 0.000 0.994 440 D CA 2.176 56.168 54.000 -0.014 0.000 0.897 440 D CB -0.107 40.698 40.800 0.009 0.000 0.907 440 D HN 0.822 nan 8.370 nan 0.000 0.467 441 A N -0.559 122.252 122.820 -0.015 0.000 2.119 441 A HA 0.038 4.358 4.320 -0.001 0.000 0.216 441 A C 1.767 179.346 177.584 -0.009 0.000 1.152 441 A CA 0.614 52.649 52.037 -0.003 0.000 0.708 441 A CB -0.053 18.948 19.000 0.002 0.000 0.805 441 A HN 0.188 nan 8.150 nan 0.000 0.460 442 M N -0.945 118.640 119.600 -0.026 0.000 2.484 442 M HA 0.182 4.662 4.480 -0.001 0.000 0.307 442 M C -0.643 175.643 176.300 -0.023 0.000 1.149 442 M CA 0.269 55.554 55.300 -0.025 0.000 0.972 442 M CB 0.541 33.123 32.600 -0.030 0.000 1.400 442 M HN 0.034 nan 8.290 nan 0.000 0.508 443 K N 2.465 122.854 120.400 -0.019 0.000 2.592 443 K HA 0.366 4.685 4.320 -0.001 0.000 0.212 443 K C -2.399 174.198 176.600 -0.005 0.000 1.013 443 K CA -1.173 55.105 56.287 -0.015 0.000 1.034 443 K CB 1.461 33.950 32.500 -0.019 0.000 1.292 443 K HN 0.051 nan 8.250 nan 0.000 0.521 444 P HA 0.351 nan 4.420 nan 0.000 0.284 444 P C -0.165 177.134 177.300 -0.001 0.000 1.292 444 P CA -0.638 62.460 63.100 -0.003 0.000 0.800 444 P CB 1.140 32.841 31.700 0.002 0.000 1.188 445 I N 0.457 121.024 120.570 -0.005 0.000 2.474 445 I HA 0.096 4.265 4.170 -0.001 0.000 0.287 445 I C 0.828 176.956 176.117 0.017 0.000 1.048 445 I CA -0.134 61.163 61.300 -0.005 0.000 1.383 445 I CB 0.373 38.360 38.000 -0.021 0.000 1.412 445 I HN 0.312 nan 8.210 nan 0.000 0.531 446 D N 4.756 125.175 120.400 0.032 0.000 2.249 446 D HA 0.148 4.788 4.640 -0.001 0.000 0.246 446 D C 0.888 177.242 176.300 0.090 0.000 1.114 446 D CA -0.112 53.924 54.000 0.061 0.000 0.854 446 D CB 1.958 42.801 40.800 0.071 0.000 1.132 446 D HN 0.715 nan 8.370 nan 0.000 0.461 447 G N 4.383 113.250 108.800 0.111 0.000 2.701 447 G HA2 -0.323 3.637 3.960 -0.001 0.000 0.215 447 G HA3 -0.323 3.637 3.960 -0.001 0.000 0.215 447 G C 1.408 176.465 174.900 0.262 0.000 1.297 447 G CA 0.826 46.037 45.100 0.185 0.000 0.807 447 G HN 0.633 nan 8.290 nan 0.000 0.608 448 R N 0.499 121.172 120.500 0.288 0.000 2.154 448 R HA -0.121 4.218 4.340 -0.001 0.000 0.248 448 R C 2.566 178.920 176.300 0.090 0.000 1.155 448 R CA 1.830 58.034 56.100 0.174 0.000 0.979 448 R CB -0.191 30.202 30.300 0.154 0.000 0.869 448 R HN 0.383 nan 8.270 nan 0.000 0.452 449 K N -0.030 120.451 120.400 0.134 0.000 2.001 449 K HA -0.153 4.167 4.320 -0.001 0.000 0.208 449 K C 1.989 178.751 176.600 0.270 0.000 1.048 449 K CA 1.314 57.715 56.287 0.190 0.000 0.932 449 K CB -0.271 32.341 32.500 0.186 0.000 0.715 449 K HN 0.104 nan 8.250 nan 0.000 0.437 450 L N 1.587 122.909 121.223 0.165 0.000 2.191 450 L HA -0.133 4.207 4.340 -0.001 0.000 0.212 450 L C 1.915 178.858 176.870 0.121 0.000 1.103 450 L CA 1.214 56.123 54.840 0.115 0.000 0.769 450 L CB -0.421 41.658 42.059 0.035 0.000 0.908 450 L HN 0.128 nan 8.230 nan 0.000 0.438 451 L N -0.481 120.782 121.223 0.067 0.000 1.973 451 L HA -0.164 4.176 4.340 -0.001 0.000 0.208 451 L C 2.103 178.937 176.870 -0.059 0.000 1.073 451 L CA 2.067 56.871 54.840 -0.060 0.000 0.746 451 L CB -1.228 40.656 42.059 -0.292 0.000 0.891 451 L HN 0.269 nan 8.230 nan 0.000 0.433 452 D N -1.113 119.253 120.400 -0.057 0.000 2.263 452 D HA -0.200 4.440 4.640 -0.001 0.000 0.208 452 D C 2.025 178.319 176.300 -0.010 0.000 0.971 452 D CA 1.117 55.078 54.000 -0.065 0.000 0.867 452 D CB 0.003 40.749 40.800 -0.091 0.000 0.929 452 D HN 0.351 nan 8.370 nan 0.000 0.492 453 F N 0.780 120.707 119.950 -0.039 0.000 2.206 453 F HA -0.014 4.512 4.527 -0.001 0.000 0.298 453 F C 2.319 178.117 175.800 -0.003 0.000 1.090 453 F CA 0.534 58.532 58.000 -0.003 0.000 1.323 453 F CB -0.244 38.761 39.000 0.008 0.000 1.028 453 F HN -0.108 nan 8.300 nan 0.000 0.492 454 L N -0.750 120.575 121.223 0.170 0.000 2.093 454 L HA -0.235 4.104 4.340 -0.001 0.000 0.208 454 L C 2.321 179.130 176.870 -0.101 0.000 1.085 454 L CA 0.478 55.325 54.840 0.011 0.000 0.755 454 L CB -0.505 41.477 42.059 -0.129 0.000 0.904 454 L HN 0.070 nan 8.230 nan 0.000 0.435 455 I N 0.089 120.600 120.570 -0.099 0.000 2.179 455 I HA -0.251 3.919 4.170 -0.001 0.000 0.242 455 I C 1.329 177.519 176.117 0.121 0.000 1.088 455 I CA 1.510 62.767 61.300 -0.070 0.000 1.357 455 I CB -0.738 37.237 38.000 -0.042 0.000 1.051 455 I HN 0.219 nan 8.210 nan 0.000 0.409 456 K N 1.914 122.375 120.400 0.103 0.000 2.751 456 K HA 0.235 4.555 4.320 -0.001 0.000 0.252 456 K C -0.343 176.378 176.600 0.202 0.000 1.277 456 K CA 0.020 56.384 56.287 0.129 0.000 1.226 456 K CB 0.227 32.741 32.500 0.024 0.000 1.658 456 K HN 0.068 nan 8.250 nan 0.000 0.303 457 S N 0.374 116.251 115.700 0.295 0.000 2.549 457 S HA 0.456 4.926 4.470 -0.001 0.000 0.280 457 S C -0.860 173.920 174.600 0.301 0.000 1.109 457 S CA -0.874 57.520 58.200 0.324 0.000 0.905 457 S CB 1.972 65.412 63.200 0.399 0.000 1.081 457 S HN 0.443 nan 8.310 nan 0.000 0.477 458 S N 1.623 117.423 115.700 0.167 0.000 2.546 458 S HA 0.908 5.377 4.470 -0.001 0.000 0.272 458 S C -1.036 173.530 174.600 -0.057 0.000 1.140 458 S CA -0.900 57.304 58.200 0.007 0.000 0.920 458 S CB 1.107 64.314 63.200 0.012 0.000 1.083 458 S HN 0.837 nan 8.310 nan 0.000 0.476 459 F N -1.049 118.808 119.950 -0.156 0.000 2.713 459 F HA 0.753 5.280 4.527 -0.001 0.000 0.311 459 F C -1.465 174.252 175.800 -0.137 0.000 1.141 459 F CA -1.628 56.193 58.000 -0.299 0.000 0.939 459 F CB 0.464 38.974 39.000 -0.816 0.000 1.325 459 F HN 0.400 nan 8.300 nan 0.000 0.453 460 V N 2.719 122.766 119.914 0.222 0.000 2.446 460 V HA 0.462 4.581 4.120 -0.001 0.000 0.276 460 V C 1.172 177.402 176.094 0.225 0.000 1.030 460 V CA 0.057 62.438 62.300 0.136 0.000 1.033 460 V CB -0.156 31.715 31.823 0.080 0.000 0.993 460 V HN 1.122 nan 8.190 nan 0.000 0.477 461 G N 2.868 111.743 108.800 0.125 0.000 2.771 461 G HA2 0.173 4.132 3.960 -0.001 0.000 0.242 461 G HA3 0.173 4.132 3.960 -0.001 0.000 0.242 461 G C 1.144 176.098 174.900 0.090 0.000 1.233 461 G CA 0.108 45.298 45.100 0.150 0.000 0.858 461 G HN 0.690 nan 8.290 nan 0.000 0.591 462 V N 0.005 119.970 119.914 0.086 0.000 2.688 462 V HA -0.018 4.101 4.120 -0.001 0.000 0.256 462 V C 1.360 177.470 176.094 0.027 0.000 1.084 462 V CA 2.222 64.547 62.300 0.042 0.000 1.103 462 V CB -0.133 31.732 31.823 0.071 0.000 0.688 462 V HN 0.512 nan 8.190 nan 0.000 0.480 463 S N -0.040 115.669 115.700 0.016 0.000 2.128 463 S HA 0.514 4.984 4.470 -0.001 0.000 0.157 463 S C 0.844 175.455 174.600 0.018 0.000 1.650 463 S CA 0.072 58.279 58.200 0.011 0.000 1.269 463 S CB 0.671 63.864 63.200 -0.013 0.000 1.227 463 S HN 0.902 nan 8.310 nan 0.000 0.405 464 G N 2.579 111.395 108.800 0.025 0.000 2.225 464 G HA2 -0.313 3.646 3.960 -0.001 0.000 0.272 464 G HA3 -0.313 3.646 3.960 -0.001 0.000 0.272 464 G C -0.010 174.907 174.900 0.028 0.000 0.996 464 G CA 1.015 46.132 45.100 0.028 0.000 0.710 464 G HN 0.718 nan 8.290 nan 0.000 0.522 465 E N -0.010 120.203 120.200 0.022 0.000 2.313 465 E HA 0.608 4.957 4.350 -0.001 0.000 0.272 465 E C -0.184 176.415 176.600 -0.003 0.000 1.038 465 E CA -0.887 55.521 56.400 0.014 0.000 0.863 465 E CB 1.337 31.035 29.700 -0.003 0.000 1.060 465 E HN 0.185 nan 8.360 nan 0.000 0.402 466 E N 1.655 121.857 120.200 0.004 0.000 2.259 466 E HA 0.246 4.596 4.350 -0.001 0.000 0.281 466 E C -1.497 175.051 176.600 -0.087 0.000 1.027 466 E CA -0.555 55.847 56.400 0.003 0.000 0.838 466 E CB 1.361 31.118 29.700 0.094 0.000 1.066 466 E HN 0.360 nan 8.360 nan 0.000 0.401 467 V N 6.996 126.741 119.914 -0.281 0.000 2.531 467 V HA 0.620 4.739 4.120 -0.001 0.000 0.301 467 V C -0.805 174.938 176.094 -0.585 0.000 1.034 467 V CA -0.602 61.318 62.300 -0.634 0.000 0.865 467 V CB 0.762 31.909 31.823 -1.126 0.000 0.995 467 V HN 0.715 nan 8.190 nan 0.000 0.424 468 W N 4.114 124.956 121.300 -0.764 0.000 2.923 468 W HA 0.772 5.432 4.660 -0.001 0.000 0.373 468 W C -2.496 173.530 176.519 -0.821 0.000 1.205 468 W CA -1.419 55.558 57.345 -0.613 0.000 1.180 468 W CB 1.256 30.555 29.460 -0.268 0.000 1.477 468 W HN 0.351 nan 8.180 nan 0.000 0.581 469 F N 1.821 121.875 119.950 0.174 0.000 2.565 469 F HA 0.298 4.824 4.527 -0.001 0.000 0.313 469 F C 0.511 176.436 175.800 0.209 0.000 1.091 469 F CA -0.751 57.257 58.000 0.012 0.000 0.915 469 F CB 1.363 40.365 39.000 0.003 0.000 1.208 469 F HN 0.166 nan 8.300 nan 0.000 0.453 470 D N 0.212 120.770 120.400 0.265 0.000 2.414 470 D HA 0.081 4.720 4.640 -0.001 0.000 0.259 470 D C 0.881 177.306 176.300 0.209 0.000 1.269 470 D CA -0.393 53.785 54.000 0.297 0.000 1.028 470 D CB 0.276 41.200 40.800 0.207 0.000 1.093 470 D HN 0.780 nan 8.370 nan 0.000 0.545 471 E N -0.730 119.562 120.200 0.152 0.000 2.338 471 E HA -0.159 4.190 4.350 -0.001 0.000 0.197 471 E C 1.240 177.887 176.600 0.078 0.000 1.007 471 E CA 0.836 57.294 56.400 0.097 0.000 0.849 471 E CB -0.281 29.460 29.700 0.068 0.000 0.774 471 E HN 0.367 nan 8.360 nan 0.000 0.506 472 K N -0.163 120.293 120.400 0.093 0.000 2.393 472 K HA 0.131 4.450 4.320 -0.001 0.000 0.193 472 K C 0.979 177.648 176.600 0.115 0.000 1.026 472 K CA 0.462 56.804 56.287 0.091 0.000 1.064 472 K CB 0.639 33.193 32.500 0.090 0.000 0.833 472 K HN 0.331 nan 8.250 nan 0.000 0.521 473 G N 1.855 110.729 108.800 0.122 0.000 2.176 473 G HA2 -0.175 3.784 3.960 -0.001 0.000 0.232 473 G HA3 -0.175 3.784 3.960 -0.001 0.000 0.232 473 G C -0.306 174.711 174.900 0.195 0.000 0.986 473 G CA -0.148 45.025 45.100 0.122 0.000 0.643 473 G HN 0.228 nan 8.290 nan 0.000 0.522 474 D N 0.505 120.994 120.400 0.148 0.000 2.383 474 D HA 0.688 5.327 4.640 -0.001 0.000 0.248 474 D C 0.741 176.999 176.300 -0.070 0.000 1.170 474 D CA 0.722 54.767 54.000 0.074 0.000 0.977 474 D CB 1.470 42.294 40.800 0.040 0.000 1.120 474 D HN 0.652 nan 8.370 nan 0.000 0.481 475 A N 0.654 123.358 122.820 -0.193 0.000 2.346 475 A HA 0.656 4.975 4.320 -0.001 0.000 0.313 475 A C -2.523 174.776 177.584 -0.475 0.000 1.140 475 A CA -1.266 50.491 52.037 -0.466 0.000 0.826 475 A CB 1.069 19.826 19.000 -0.405 0.000 1.332 475 A HN 0.364 nan 8.150 nan 0.000 0.457 476 P HA 0.266 nan 4.420 nan 0.000 0.275 476 P C -0.074 177.053 177.300 -0.288 0.000 1.227 476 P CA 0.267 63.099 63.100 -0.447 0.000 0.781 476 P CB 1.029 32.428 31.700 -0.503 0.000 0.906 477 G N 3.546 112.238 108.800 -0.180 0.000 2.356 477 G HA2 0.367 4.327 3.960 -0.001 0.000 0.312 477 G HA3 0.367 4.327 3.960 -0.001 0.000 0.312 477 G C -0.199 174.502 174.900 -0.331 0.000 1.096 477 G CA -0.655 44.250 45.100 -0.325 0.000 0.950 477 G HN 0.382 nan 8.290 nan 0.000 0.428 478 R N 2.683 122.887 120.500 -0.493 0.000 2.320 478 R HA 0.342 4.681 4.340 -0.001 0.000 0.319 478 R C -1.031 175.062 176.300 -0.345 0.000 0.969 478 R CA -0.439 55.392 56.100 -0.448 0.000 0.857 478 R CB 1.413 31.453 30.300 -0.434 0.000 1.160 478 R HN 0.634 nan 8.270 nan 0.000 0.491 479 Y N 0.497 120.857 120.300 0.099 0.000 2.602 479 Y HA 0.342 4.891 4.550 -0.001 0.000 0.330 479 Y C 0.066 176.050 175.900 0.140 0.000 1.114 479 Y CA -1.060 57.100 58.100 0.100 0.000 1.182 479 Y CB 1.988 40.493 38.460 0.076 0.000 1.305 479 Y HN 0.377 nan 8.280 nan 0.000 0.502 480 D N 0.914 121.486 120.400 0.287 0.000 2.649 480 D HA 0.371 5.010 4.640 -0.001 0.000 0.249 480 D C -1.122 175.265 176.300 0.145 0.000 1.112 480 D CA -0.338 53.779 54.000 0.195 0.000 0.850 480 D CB 1.621 42.387 40.800 -0.057 0.000 1.399 480 D HN 0.152 nan 8.370 nan 0.000 0.503 481 I N 2.746 123.449 120.570 0.222 0.000 2.342 481 I HA 0.333 4.502 4.170 -0.001 0.000 0.291 481 I C -0.126 176.075 176.117 0.140 0.000 1.010 481 I CA -0.437 60.940 61.300 0.128 0.000 1.308 481 I CB 0.520 38.600 38.000 0.133 0.000 1.400 481 I HN 0.249 nan 8.210 nan 0.000 0.488 482 M N 5.810 125.430 119.600 0.034 0.000 2.528 482 M HA 0.402 4.882 4.480 -0.001 0.000 0.321 482 M C -0.370 175.947 176.300 0.028 0.000 1.153 482 M CA -0.514 54.822 55.300 0.060 0.000 0.951 482 M CB 1.822 34.436 32.600 0.024 0.000 1.705 482 M HN 0.516 nan 8.290 nan 0.000 0.451 483 N N 1.484 120.226 118.700 0.070 0.000 2.260 483 N HA 0.469 5.208 4.740 -0.001 0.000 0.293 483 N C -1.984 173.519 175.510 -0.012 0.000 1.058 483 N CA -0.609 52.451 53.050 0.018 0.000 0.824 483 N CB 2.198 40.712 38.487 0.044 0.000 1.551 483 N HN 0.464 nan 8.380 nan 0.000 0.475 484 L N 3.338 124.506 121.223 -0.092 0.000 2.265 484 L HA 0.373 4.712 4.340 -0.001 0.000 0.288 484 L C -0.709 176.166 176.870 0.008 0.000 1.058 484 L CA 0.422 55.156 54.840 -0.176 0.000 0.809 484 L CB 0.603 42.526 42.059 -0.226 0.000 1.179 484 L HN 0.657 nan 8.230 nan 0.000 0.429 485 Q N 3.170 123.007 119.800 0.061 0.000 2.630 485 Q HA 0.298 4.637 4.340 -0.001 0.000 0.295 485 Q C -1.548 174.541 176.000 0.148 0.000 0.944 485 Q CA -0.951 54.945 55.803 0.156 0.000 0.766 485 Q CB 1.073 29.870 28.738 0.098 0.000 1.471 485 Q HN 0.391 nan 8.270 nan 0.000 0.416 486 Y N 2.457 122.759 120.300 0.002 0.000 2.480 486 Y HA 0.166 4.716 4.550 -0.001 0.000 0.341 486 Y C 0.881 176.719 175.900 -0.104 0.000 1.031 486 Y CA 0.988 58.981 58.100 -0.178 0.000 1.295 486 Y CB 0.835 39.189 38.460 -0.176 0.000 1.162 486 Y HN 0.862 nan 8.280 nan 0.000 0.523 487 T N 0.825 115.168 114.554 -0.351 0.000 4.510 487 T HA 0.127 4.476 4.350 -0.001 0.000 0.300 487 T C 0.840 175.428 174.700 -0.188 0.000 1.079 487 T CA 0.552 62.535 62.100 -0.195 0.000 1.123 487 T CB 0.202 68.958 68.868 -0.186 0.000 2.102 487 T HN 0.484 nan 8.240 nan 0.000 0.438 488 E N 0.864 120.964 120.200 -0.166 0.000 2.162 488 E HA 0.503 4.853 4.350 -0.001 0.000 0.193 488 E C 1.271 177.783 176.600 -0.147 0.000 0.953 488 E CA 0.521 56.863 56.400 -0.096 0.000 0.849 488 E CB -0.508 29.164 29.700 -0.047 0.000 0.810 488 E HN 0.755 nan 8.360 nan 0.000 0.470 489 A N 1.168 123.864 122.820 -0.207 0.000 2.296 489 A HA 0.193 4.513 4.320 -0.001 0.000 0.276 489 A C 0.923 178.311 177.584 -0.327 0.000 1.356 489 A CA 0.164 52.088 52.037 -0.189 0.000 0.825 489 A CB -0.224 18.692 19.000 -0.139 0.000 1.308 489 A HN 0.195 nan 8.150 nan 0.000 0.515 490 N N -0.829 117.752 118.700 -0.199 0.000 2.434 490 N HA -0.019 4.720 4.740 -0.001 0.000 0.196 490 N C -0.012 175.340 175.510 -0.263 0.000 1.183 490 N CA 0.141 53.093 53.050 -0.164 0.000 0.849 490 N CB -0.116 38.352 38.487 -0.032 0.000 0.992 490 N HN 0.444 nan 8.380 nan 0.000 0.460 491 R N 0.512 120.786 120.500 -0.377 0.000 2.312 491 R HA 0.130 4.470 4.340 -0.001 0.000 0.311 491 R C -0.995 175.046 176.300 -0.431 0.000 1.004 491 R CA -0.584 55.359 56.100 -0.262 0.000 0.902 491 R CB 0.732 30.939 30.300 -0.155 0.000 1.073 491 R HN 0.227 nan 8.270 nan 0.000 0.457 492 Y N 1.620 121.855 120.300 -0.107 0.000 2.504 492 Y HA 0.119 4.668 4.550 -0.001 0.000 0.351 492 Y C 0.061 175.902 175.900 -0.099 0.000 0.988 492 Y CA 0.159 58.212 58.100 -0.077 0.000 1.239 492 Y CB 0.619 39.081 38.460 0.004 0.000 1.128 492 Y HN 0.436 nan 8.280 nan 0.000 0.525 493 D N 1.127 121.524 120.400 -0.005 0.000 2.350 493 D HA 0.240 4.880 4.640 -0.001 0.000 0.238 493 D C -1.216 175.037 176.300 -0.079 0.000 0.989 493 D CA -0.696 53.299 54.000 -0.007 0.000 0.921 493 D CB 0.996 41.796 40.800 0.000 0.000 1.297 493 D HN 0.267 nan 8.370 nan 0.000 0.490 494 Y N 0.552 120.891 120.300 0.064 0.000 2.584 494 Y HA 0.283 4.832 4.550 -0.001 0.000 0.351 494 Y C 0.119 176.040 175.900 0.035 0.000 1.030 494 Y CA -0.308 57.815 58.100 0.040 0.000 1.332 494 Y CB 0.472 38.944 38.460 0.022 0.000 1.148 494 Y HN -0.054 nan 8.280 nan 0.000 0.528 495 V N 3.714 123.711 119.914 0.139 0.000 2.427 495 V HA 0.121 4.241 4.120 -0.001 0.000 0.286 495 V C 0.092 176.286 176.094 0.167 0.000 1.034 495 V CA -1.077 61.294 62.300 0.120 0.000 0.893 495 V CB 0.969 32.825 31.823 0.056 0.000 0.982 495 V HN 0.712 nan 8.190 nan 0.000 0.452 496 H N 3.578 122.676 119.070 0.047 0.000 2.899 496 H HA 0.314 4.869 4.556 -0.001 0.000 0.303 496 H C 0.646 175.985 175.328 0.018 0.000 1.042 496 H CA 0.004 56.076 56.048 0.040 0.000 1.479 496 H CB 1.497 31.285 29.762 0.043 0.000 1.493 496 H HN 0.647 nan 8.280 nan 0.000 0.534 497 V N 1.701 121.684 119.914 0.115 0.000 3.451 497 V HA 0.543 4.662 4.120 -0.001 0.000 0.288 497 V C 0.491 176.545 176.094 -0.067 0.000 1.502 497 V CA 0.670 62.944 62.300 -0.043 0.000 1.026 497 V CB 0.659 32.488 31.823 0.009 0.000 0.840 497 V HN 0.791 nan 8.190 nan 0.000 0.437 498 G N 0.187 108.995 108.800 0.013 0.000 2.523 498 G HA2 0.560 4.520 3.960 -0.001 0.000 0.291 498 G HA3 0.560 4.520 3.960 -0.001 0.000 0.291 498 G C -0.832 174.212 174.900 0.239 0.000 1.450 498 G CA 0.177 45.310 45.100 0.055 0.000 0.790 498 G HN 0.770 nan 8.290 nan 0.000 0.496 499 T N -2.934 111.761 114.554 0.235 0.000 2.916 499 T HA 0.684 5.033 4.350 -0.001 0.000 0.292 499 T C -1.742 173.216 174.700 0.431 0.000 1.064 499 T CA -0.727 61.603 62.100 0.383 0.000 1.011 499 T CB 2.571 71.672 68.868 0.389 0.000 1.152 499 T HN 0.796 nan 8.240 nan 0.000 0.510 500 W N 2.024 123.508 121.300 0.307 0.000 2.453 500 W HA 0.486 5.145 4.660 -0.001 0.000 0.310 500 W C -1.220 175.412 176.519 0.189 0.000 1.000 500 W CA -0.547 56.948 57.345 0.249 0.000 1.367 500 W CB 0.756 30.365 29.460 0.249 0.000 1.269 500 W HN 0.827 nan 8.180 nan 0.000 0.418 501 H N 3.775 122.726 119.070 -0.199 0.000 2.680 501 H HA 0.139 4.694 4.556 -0.001 0.000 0.260 501 H C -0.044 175.064 175.328 -0.366 0.000 1.328 501 H CA -0.247 55.706 56.048 -0.157 0.000 1.269 501 H CB 0.232 29.934 29.762 -0.100 0.000 1.446 501 H HN 0.503 nan 8.280 nan 0.000 0.527 502 E N 1.094 121.117 120.200 -0.295 0.000 2.369 502 E HA -0.286 4.063 4.350 -0.001 0.000 0.165 502 E C 0.770 177.006 176.600 -0.607 0.000 1.622 502 E CA 0.656 56.888 56.400 -0.280 0.000 0.660 502 E CB -1.835 27.856 29.700 -0.016 0.000 1.085 502 E HN 0.945 nan 8.360 nan 0.000 0.346 503 G N 0.012 107.910 108.800 -1.502 0.000 2.268 503 G HA2 -0.333 3.626 3.960 -0.001 0.000 0.240 503 G HA3 -0.333 3.626 3.960 -0.001 0.000 0.240 503 G C 0.381 174.849 174.900 -0.721 0.000 1.010 503 G CA -0.122 44.549 45.100 -0.714 0.000 0.618 503 G HN 0.853 nan 8.290 nan 0.000 0.516 504 V N 2.605 122.040 119.914 -0.798 0.000 2.339 504 V HA 0.556 4.675 4.120 -0.001 0.000 0.261 504 V C 0.404 176.200 176.094 -0.498 0.000 1.058 504 V CA -0.524 61.499 62.300 -0.461 0.000 0.897 504 V CB 1.222 32.883 31.823 -0.270 0.000 1.052 504 V HN 0.432 nan 8.190 nan 0.000 0.480 505 L N 5.867 126.917 121.223 -0.289 0.000 2.278 505 L HA 0.435 4.774 4.340 -0.001 0.000 0.287 505 L C 0.095 176.962 176.870 -0.005 0.000 1.072 505 L CA 0.418 55.222 54.840 -0.060 0.000 0.819 505 L CB 0.534 42.658 42.059 0.108 0.000 1.176 505 L HN 0.588 nan 8.230 nan 0.000 0.435 506 N N 6.656 125.379 118.700 0.039 0.000 2.524 506 N HA 0.369 5.109 4.740 -0.001 0.000 0.261 506 N C -1.417 174.128 175.510 0.059 0.000 0.998 506 N CA -0.285 52.782 53.050 0.028 0.000 0.915 506 N CB 1.081 39.563 38.487 -0.009 0.000 1.187 506 N HN 0.590 nan 8.380 nan 0.000 0.507 507 I N 1.710 122.315 120.570 0.060 0.000 2.418 507 I HA 0.122 4.292 4.170 -0.001 0.000 0.287 507 I C -0.355 175.793 176.117 0.053 0.000 1.008 507 I CA -0.831 60.509 61.300 0.065 0.000 1.104 507 I CB 1.812 39.874 38.000 0.103 0.000 1.264 507 I HN 0.263 nan 8.210 nan 0.000 0.438 508 D N 5.457 125.860 120.400 0.004 0.000 2.357 508 D HA -0.020 4.619 4.640 -0.001 0.000 0.265 508 D C 1.022 177.312 176.300 -0.016 0.000 1.334 508 D CA 0.469 54.464 54.000 -0.009 0.000 0.984 508 D CB 0.525 41.256 40.800 -0.114 0.000 1.077 508 D HN 0.349 nan 8.370 nan 0.000 0.514 509 D N 1.816 122.260 120.400 0.073 0.000 2.218 509 D HA -0.203 4.436 4.640 -0.001 0.000 0.204 509 D C 1.583 177.915 176.300 0.053 0.000 0.976 509 D CA 0.828 54.874 54.000 0.076 0.000 0.853 509 D CB 0.122 40.967 40.800 0.076 0.000 0.939 509 D HN 0.680 nan 8.370 nan 0.000 0.481 510 Y N 0.200 120.510 120.300 0.017 0.000 2.544 510 Y HA 0.210 4.759 4.550 -0.001 0.000 0.286 510 Y C 1.715 177.628 175.900 0.021 0.000 1.141 510 Y CA 0.405 58.511 58.100 0.010 0.000 1.299 510 Y CB -0.078 38.385 38.460 0.004 0.000 1.030 510 Y HN -0.279 nan 8.280 nan 0.000 0.543 511 K N 0.816 120.722 120.400 -0.823 0.000 2.486 511 K HA 0.160 4.479 4.320 -0.001 0.000 0.194 511 K C 0.206 176.683 176.600 -0.206 0.000 1.033 511 K CA 0.201 56.106 56.287 -0.636 0.000 1.004 511 K CB 0.075 32.239 32.500 -0.559 0.000 0.798 511 K HN 0.369 nan 8.250 nan 0.000 0.495 512 I N 0.000 120.513 120.570 -0.095 0.000 2.984 512 I HA 0.000 4.169 4.170 -0.001 0.000 0.288 512 I CA 0.000 61.305 61.300 0.008 0.000 1.566 512 I CB 0.000 38.048 38.000 0.080 0.000 1.214 512 I HN 0.000 nan 8.210 nan 0.000 0.494