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 1csn_1_A DATA FIRST_RESID 6 DATA SEQUENCE NVVGVHYKVG RRIGEGSFGV IFEGTNLLNN QQVAIKFEPR RSDAPQLRDE DATA SEQUENCE YRTYKLLAGC TGIPNVYYFG QEGLHNVLVI DLLGPSLEDL LDLCGRKFSV DATA SEQUENCE KTVAMAAKQM LARVQSIHEK SLVYRDIKPD NFLIGRPNSK NANMIYVVDF DATA SEQUENCE GMVKFYRDPV TKQHIPYREK KNLSGTARYM SINTHLGREQ SRRDDLEALG DATA SEQUENCE HVFMYFLRGS LPWQGLKAAT NKQKYERIGE KKQSTPLREL CAGFPEEFYK DATA SEQUENCE YMHYARNLAF DATPDYDYLQ GLFSKVLERL NTTEDENFDW NLL 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 6 N HA 0.000 nan 4.740 nan 0.000 0.220 6 N C 0.000 175.481 175.510 -0.048 0.000 1.280 6 N CA 0.000 53.011 53.050 -0.065 0.000 0.885 6 N CB 0.000 38.417 38.487 -0.117 0.000 1.341 7 V N 2.751 122.641 119.914 -0.039 0.000 2.448 7 V HA 0.719 4.839 4.120 0.000 0.000 0.295 7 V C 0.063 176.137 176.094 -0.033 0.000 1.025 7 V CA -0.668 61.611 62.300 -0.036 0.000 0.859 7 V CB 1.400 33.196 31.823 -0.045 0.000 0.988 7 V HN 0.539 nan 8.190 nan 0.000 0.431 8 V N 1.434 121.330 119.914 -0.030 0.000 3.074 8 V HA 1.002 5.122 4.120 0.000 0.000 0.314 8 V C 0.813 176.824 176.094 -0.137 0.000 1.117 8 V CA -0.200 62.070 62.300 -0.050 0.000 1.014 8 V CB 1.398 33.215 31.823 -0.011 0.000 1.057 8 V HN 1.532 nan 8.190 nan 0.000 0.438 9 G N 0.294 108.937 108.800 -0.261 0.000 2.283 9 G HA2 -0.090 3.870 3.960 0.000 0.000 0.280 9 G HA3 -0.090 3.870 3.960 0.000 0.000 0.280 9 G C 0.668 175.228 174.900 -0.567 0.000 1.029 9 G CA 1.028 45.691 45.100 -0.728 0.000 0.840 9 G HN 2.032 nan 8.290 nan 0.000 0.505 10 V N -1.756 117.986 119.914 -0.287 0.000 0.456 10 V HA -0.381 3.739 4.120 0.000 0.000 0.092 10 V C 1.516 177.508 176.094 -0.170 0.000 2.503 10 V CA 3.460 65.658 62.300 -0.169 0.000 3.694 10 V CB -1.451 30.330 31.823 -0.071 0.000 0.970 10 V HN 1.618 nan 8.190 nan 0.000 1.019 11 H N -2.486 116.332 119.070 -0.421 0.000 2.637 11 H HA 0.449 5.005 4.556 0.000 0.000 0.245 11 H C -0.724 174.220 175.328 -0.640 0.000 1.190 11 H CA -0.336 55.420 56.048 -0.486 0.000 0.934 11 H CB -0.063 29.406 29.762 -0.487 0.000 1.950 11 H HN 0.570 nan 8.280 nan 0.000 0.614 12 Y N 1.346 121.472 120.300 -0.290 0.000 2.328 12 Y HA 0.335 4.885 4.550 0.000 0.000 0.336 12 Y C 0.285 176.106 175.900 -0.131 0.000 0.960 12 Y CA -0.859 57.110 58.100 -0.218 0.000 1.134 12 Y CB 1.965 40.252 38.460 -0.287 0.000 1.166 12 Y HN 0.029 nan 8.280 nan 0.000 0.464 13 K N 3.413 123.843 120.400 0.049 0.000 2.262 13 K HA 0.459 4.779 4.320 0.000 0.000 0.282 13 K C -0.913 175.704 176.600 0.028 0.000 1.066 13 K CA -0.485 55.812 56.287 0.017 0.000 0.901 13 K CB 0.730 33.230 32.500 0.002 0.000 1.089 13 K HN 0.511 nan 8.250 nan 0.000 0.476 14 V N 4.203 124.114 119.914 -0.004 0.000 2.521 14 V HA 0.102 4.222 4.120 0.000 0.000 0.286 14 V C 1.139 177.229 176.094 -0.007 0.000 1.034 14 V CA 0.105 62.383 62.300 -0.036 0.000 1.045 14 V CB 0.857 32.567 31.823 -0.188 0.000 0.974 14 V HN 1.021 nan 8.190 nan 0.000 0.480 15 G N 5.253 114.108 108.800 0.091 0.000 3.227 15 G HA2 0.414 4.374 3.960 0.000 0.000 0.171 15 G HA3 0.414 4.374 3.960 0.000 0.000 0.171 15 G C 0.101 175.159 174.900 0.265 0.000 1.463 15 G CA -0.688 44.489 45.100 0.128 0.000 1.016 15 G HN 0.771 nan 8.290 nan 0.000 0.594 16 R N -0.335 120.306 120.500 0.236 0.000 2.596 16 R HA 0.591 4.931 4.340 0.000 0.000 0.267 16 R C -0.443 175.922 176.300 0.108 0.000 1.026 16 R CA -0.735 55.493 56.100 0.214 0.000 1.087 16 R CB 1.219 31.564 30.300 0.075 0.000 1.132 16 R HN 0.271 nan 8.270 nan 0.000 0.531 17 R N 0.950 121.316 120.500 -0.224 0.000 2.590 17 R HA 0.117 4.457 4.340 0.000 0.000 0.274 17 R C 0.804 176.957 176.300 -0.246 0.000 1.061 17 R CA 0.265 56.019 56.100 -0.578 0.000 1.081 17 R CB 0.418 30.375 30.300 -0.571 0.000 0.984 17 R HN 0.811 nan 8.270 nan 0.000 0.448 18 I N -2.428 118.016 120.570 -0.210 0.000 4.592 18 I HA 0.430 4.600 4.170 0.000 0.000 0.329 18 I C 0.556 176.616 176.117 -0.094 0.000 1.309 18 I CA -0.272 60.966 61.300 -0.104 0.000 1.243 18 I CB 1.272 39.242 38.000 -0.049 0.000 1.241 18 I HN 0.563 nan 8.210 nan 0.000 0.434 19 G N 0.860 109.586 108.800 -0.123 0.000 2.677 19 G HA2 0.606 4.566 3.960 0.000 0.000 0.291 19 G HA3 0.606 4.566 3.960 0.000 0.000 0.291 19 G C -2.133 172.714 174.900 -0.088 0.000 1.435 19 G CA -0.338 44.715 45.100 -0.079 0.000 0.826 19 G HN 0.156 nan 8.290 nan 0.000 0.491 20 E N -0.963 119.207 120.200 -0.050 0.000 2.366 20 E HA 0.648 4.999 4.350 0.000 0.000 0.278 20 E C -0.035 176.561 176.600 -0.007 0.000 0.923 20 E CA -0.635 55.744 56.400 -0.035 0.000 0.761 20 E CB 2.329 31.997 29.700 -0.052 0.000 1.231 20 E HN 0.831 nan 8.360 nan 0.000 0.443 21 G N 0.367 109.175 108.800 0.013 0.000 3.257 21 G HA2 0.231 4.191 3.960 0.000 0.000 0.205 21 G HA3 0.231 4.191 3.960 0.000 0.000 0.205 21 G C 0.300 175.190 174.900 -0.016 0.000 1.234 21 G CA -0.089 45.022 45.100 0.018 0.000 0.918 21 G HN 0.462 nan 8.290 nan 0.000 0.602 22 S N -0.783 114.906 115.700 -0.019 0.000 2.355 22 S HA 0.024 4.494 4.470 0.000 0.000 0.222 22 S C 1.532 175.904 174.600 -0.380 0.000 1.031 22 S CA 1.546 59.635 58.200 -0.184 0.000 0.993 22 S CB -0.263 62.871 63.200 -0.111 0.000 0.859 22 S HN 0.380 nan 8.310 nan 0.000 0.453 23 F N 0.144 120.127 119.950 0.055 0.000 2.778 23 F HA 0.391 4.918 4.527 0.000 0.000 0.314 23 F C 1.278 177.143 175.800 0.109 0.000 1.073 23 F CA -0.245 57.800 58.000 0.074 0.000 1.218 23 F CB 0.092 39.135 39.000 0.072 0.000 1.037 23 F HN 0.153 nan 8.300 nan 0.000 0.594 24 G N 0.613 109.575 108.800 0.270 0.000 2.434 24 G HA2 0.579 4.539 3.960 0.000 0.000 0.330 24 G HA3 0.579 4.539 3.960 0.000 0.000 0.330 24 G C -1.446 173.555 174.900 0.169 0.000 1.155 24 G CA -0.478 44.768 45.100 0.243 0.000 0.917 24 G HN -0.157 nan 8.290 nan 0.000 0.493 25 V N 0.982 121.020 119.914 0.207 0.000 2.604 25 V HA 0.464 4.584 4.120 0.000 0.000 0.305 25 V C -0.717 175.491 176.094 0.190 0.000 1.043 25 V CA -0.634 61.726 62.300 0.101 0.000 0.888 25 V CB 1.596 33.448 31.823 0.048 0.000 0.995 25 V HN 0.565 nan 8.190 nan 0.000 0.429 26 I N 4.583 125.169 120.570 0.027 0.000 2.378 26 I HA 0.563 4.734 4.170 0.000 0.000 0.291 26 I C -0.600 175.505 176.117 -0.020 0.000 0.992 26 I CA 0.076 61.442 61.300 0.110 0.000 1.154 26 I CB 1.324 39.360 38.000 0.060 0.000 1.315 26 I HN 0.360 nan 8.210 nan 0.000 0.448 27 F N 3.327 123.350 119.950 0.123 0.000 2.538 27 F HA 0.561 5.089 4.527 0.000 0.000 0.325 27 F C 0.235 176.069 175.800 0.057 0.000 1.066 27 F CA -0.921 57.133 58.000 0.090 0.000 0.946 27 F CB 1.442 40.526 39.000 0.141 0.000 1.199 27 F HN 0.440 nan 8.300 nan 0.000 0.473 28 E N 0.525 120.863 120.200 0.229 0.000 2.277 28 E HA 0.746 5.096 4.350 0.000 0.000 0.274 28 E C -0.132 176.555 176.600 0.144 0.000 1.022 28 E CA -0.687 55.793 56.400 0.132 0.000 0.853 28 E CB 1.417 31.163 29.700 0.075 0.000 1.086 28 E HN 0.755 nan 8.360 nan 0.000 0.397 29 G N 0.283 109.139 108.800 0.093 0.000 2.706 29 G HA2 0.667 4.627 3.960 0.000 0.000 0.307 29 G HA3 0.667 4.627 3.960 0.000 0.000 0.307 29 G C -1.149 173.787 174.900 0.060 0.000 1.307 29 G CA -0.376 44.771 45.100 0.079 0.000 0.790 29 G HN 0.963 nan 8.290 nan 0.000 0.503 30 T N -1.710 112.885 114.554 0.068 0.000 2.916 30 T HA 0.539 4.889 4.350 0.000 0.000 0.305 30 T C -1.077 173.678 174.700 0.092 0.000 1.119 30 T CA -0.913 61.221 62.100 0.057 0.000 1.008 30 T CB 2.111 70.994 68.868 0.025 0.000 1.129 30 T HN 0.556 nan 8.240 nan 0.000 0.480 31 N N 1.973 120.719 118.700 0.078 0.000 2.411 31 N HA 0.197 4.937 4.740 0.000 0.000 0.259 31 N C 1.019 176.508 175.510 -0.036 0.000 1.103 31 N CA -0.785 52.284 53.050 0.031 0.000 0.954 31 N CB 0.318 38.826 38.487 0.035 0.000 1.085 31 N HN 0.711 nan 8.380 nan 0.000 0.485 32 L N 3.406 124.586 121.223 -0.070 0.000 2.265 32 L HA -0.135 4.205 4.340 0.000 0.000 0.215 32 L C 1.849 178.665 176.870 -0.089 0.000 1.117 32 L CA 0.796 55.596 54.840 -0.066 0.000 0.782 32 L CB -0.120 41.900 42.059 -0.066 0.000 0.914 32 L HN 0.568 nan 8.230 nan 0.000 0.441 33 L N 0.303 121.446 121.223 -0.135 0.000 2.109 33 L HA -0.123 4.217 4.340 0.000 0.000 0.207 33 L C 1.643 178.449 176.870 -0.106 0.000 1.086 33 L CA 1.158 55.896 54.840 -0.169 0.000 0.760 33 L CB -0.373 41.505 42.059 -0.301 0.000 0.910 33 L HN 0.516 nan 8.230 nan 0.000 0.437 34 N N -2.485 116.166 118.700 -0.082 0.000 2.159 34 N HA -0.030 4.710 4.740 0.000 0.000 0.217 34 N C 0.478 175.965 175.510 -0.038 0.000 1.223 34 N CA 0.016 53.033 53.050 -0.054 0.000 0.896 34 N CB -0.239 38.219 38.487 -0.049 0.000 1.064 34 N HN 0.050 nan 8.380 nan 0.000 0.518 35 N N 0.391 119.070 118.700 -0.035 0.000 2.741 35 N HA -0.252 4.488 4.740 0.000 0.000 0.250 35 N C -0.899 174.602 175.510 -0.016 0.000 1.115 35 N CA 0.749 53.786 53.050 -0.021 0.000 0.724 35 N CB -1.199 37.277 38.487 -0.018 0.000 1.090 35 N HN 0.744 nan 8.380 nan 0.000 0.558 36 Q N 0.402 120.186 119.800 -0.026 0.000 2.293 36 Q HA 0.191 4.532 4.340 0.000 0.000 0.251 36 Q C -0.512 175.475 176.000 -0.021 0.000 0.930 36 Q CA -0.304 55.480 55.803 -0.031 0.000 0.893 36 Q CB 0.586 29.281 28.738 -0.071 0.000 1.215 36 Q HN 0.370 nan 8.270 nan 0.000 0.425 37 Q N 1.821 121.616 119.800 -0.009 0.000 2.288 37 Q HA 0.394 4.734 4.340 0.000 0.000 0.254 37 Q C -0.426 175.574 176.000 -0.000 0.000 0.932 37 Q CA -0.422 55.383 55.803 0.004 0.000 0.902 37 Q CB 1.462 30.206 28.738 0.009 0.000 1.203 37 Q HN 0.549 nan 8.270 nan 0.000 0.415 38 V N -1.978 117.943 119.914 0.010 0.000 3.156 38 V HA 0.978 5.099 4.120 0.000 0.000 0.310 38 V C -1.293 174.815 176.094 0.023 0.000 1.234 38 V CA -1.212 61.095 62.300 0.011 0.000 1.065 38 V CB 1.767 33.567 31.823 -0.037 0.000 1.088 38 V HN 0.760 nan 8.190 nan 0.000 0.451 39 A N 1.275 124.106 122.820 0.019 0.000 2.343 39 A HA 0.927 5.247 4.320 0.000 0.000 0.316 39 A C -0.857 176.731 177.584 0.006 0.000 1.104 39 A CA -0.657 51.401 52.037 0.035 0.000 0.768 39 A CB 0.986 20.002 19.000 0.027 0.000 1.213 39 A HN 0.917 nan 8.150 nan 0.000 0.456 40 I N 1.819 122.421 120.570 0.055 0.000 2.389 40 I HA 0.358 4.528 4.170 0.000 0.000 0.288 40 I C 0.057 176.211 176.117 0.061 0.000 0.999 40 I CA -0.415 60.863 61.300 -0.037 0.000 1.129 40 I CB 1.900 39.848 38.000 -0.086 0.000 1.288 40 I HN 0.655 nan 8.210 nan 0.000 0.444 41 K N 6.603 126.978 120.400 -0.042 0.000 2.263 41 K HA 0.481 4.801 4.320 0.000 0.000 0.272 41 K C -1.411 175.167 176.600 -0.036 0.000 1.033 41 K CA -0.402 55.925 56.287 0.066 0.000 0.884 41 K CB 0.709 33.258 32.500 0.081 0.000 1.107 41 K HN 0.331 nan 8.250 nan 0.000 0.460 42 F N 2.861 122.892 119.950 0.136 0.000 2.410 42 F HA 0.285 4.812 4.527 0.000 0.000 0.349 42 F C 0.429 176.347 175.800 0.196 0.000 1.117 42 F CA -0.344 57.721 58.000 0.107 0.000 1.104 42 F CB 1.415 40.411 39.000 -0.006 0.000 1.122 42 F HN 0.351 nan 8.300 nan 0.000 0.483 43 E N 5.289 125.721 120.200 0.387 0.000 2.218 43 E HA 0.247 4.597 4.350 0.000 0.000 0.263 43 E C -2.661 174.137 176.600 0.330 0.000 0.879 43 E CA -2.049 54.550 56.400 0.331 0.000 0.762 43 E CB 2.304 32.131 29.700 0.212 0.000 1.166 43 E HN 0.201 nan 8.360 nan 0.000 0.415 44 P HA 0.077 nan 4.420 nan 0.000 0.271 44 P C -0.509 176.779 177.300 -0.021 0.000 1.220 44 P CA -0.137 62.975 63.100 0.019 0.000 0.768 44 P CB 0.539 32.283 31.700 0.073 0.000 0.848 45 R N 4.087 124.545 120.500 -0.069 0.000 2.612 45 R HA 0.187 4.527 4.340 0.000 0.000 0.273 45 R C 0.923 177.184 176.300 -0.064 0.000 1.376 45 R CA -0.145 55.927 56.100 -0.047 0.000 1.171 45 R CB -0.230 30.050 30.300 -0.033 0.000 1.151 45 R HN 0.559 nan 8.270 nan 0.000 0.560 46 R N -0.428 120.017 120.500 -0.092 0.000 2.837 46 R HA 0.385 4.725 4.340 0.000 0.000 0.271 46 R C 0.098 176.321 176.300 -0.128 0.000 0.993 46 R CA -0.849 55.195 56.100 -0.093 0.000 0.931 46 R CB 1.117 31.373 30.300 -0.074 0.000 1.206 46 R HN 0.035 nan 8.270 nan 0.000 0.474 47 S N 0.704 116.352 115.700 -0.086 0.000 2.372 47 S HA -0.215 4.255 4.470 0.000 0.000 0.227 47 S C 0.956 175.482 174.600 -0.123 0.000 1.044 47 S CA 2.104 60.256 58.200 -0.080 0.000 1.050 47 S CB -0.415 62.761 63.200 -0.041 0.000 0.901 47 S HN 0.871 nan 8.310 nan 0.000 0.447 48 D N 1.130 121.434 120.400 -0.161 0.000 2.325 48 D HA 0.329 4.969 4.640 0.000 0.000 0.234 48 D C 0.186 176.117 176.300 -0.615 0.000 1.122 48 D CA 0.050 53.925 54.000 -0.209 0.000 0.850 48 D CB -0.206 40.591 40.800 -0.005 0.000 0.921 48 D HN 0.320 nan 8.370 nan 0.000 0.513 49 A N 1.634 124.052 122.820 -0.670 0.000 2.306 49 A HA 0.594 4.914 4.320 0.000 0.000 0.330 49 A C -2.419 174.958 177.584 -0.345 0.000 1.146 49 A CA -1.433 50.088 52.037 -0.861 0.000 0.827 49 A CB 0.819 19.402 19.000 -0.696 0.000 1.178 49 A HN 0.027 nan 8.150 nan 0.000 0.490 50 P HA 0.118 nan 4.420 nan 0.000 0.276 50 P C -0.895 176.386 177.300 -0.031 0.000 1.235 50 P CA -0.051 63.007 63.100 -0.069 0.000 0.772 50 P CB 0.581 32.280 31.700 -0.003 0.000 0.871 51 Q N 2.101 121.888 119.800 -0.021 0.000 2.244 51 Q HA 0.006 4.346 4.340 0.000 0.000 0.276 51 Q C 1.034 177.047 176.000 0.022 0.000 1.122 51 Q CA -0.324 55.483 55.803 0.005 0.000 0.920 51 Q CB 0.578 29.312 28.738 -0.007 0.000 1.186 51 Q HN 0.395 nan 8.270 nan 0.000 0.393 52 L N 3.957 125.231 121.223 0.085 0.000 2.265 52 L HA -0.164 4.176 4.340 0.000 0.000 0.215 52 L C 2.201 178.991 176.870 -0.134 0.000 1.117 52 L CA 1.749 56.659 54.840 0.116 0.000 0.782 52 L CB -0.364 41.877 42.059 0.304 0.000 0.914 52 L HN 0.563 nan 8.230 nan 0.000 0.441 53 R N -0.754 119.547 120.500 -0.333 0.000 2.115 53 R HA -0.150 4.190 4.340 0.000 0.000 0.230 53 R C 1.669 177.782 176.300 -0.311 0.000 1.111 53 R CA 1.551 57.181 56.100 -0.783 0.000 0.976 53 R CB -0.101 29.919 30.300 -0.467 0.000 0.870 53 R HN 0.380 nan 8.270 nan 0.000 0.445 54 D N 0.165 120.479 120.400 -0.143 0.000 2.117 54 D HA -0.188 4.452 4.640 0.000 0.000 0.198 54 D C 1.599 177.871 176.300 -0.047 0.000 0.982 54 D CA 1.214 55.169 54.000 -0.076 0.000 0.828 54 D CB -0.156 40.619 40.800 -0.042 0.000 0.967 54 D HN 0.423 nan 8.370 nan 0.000 0.464 55 E N -0.635 119.570 120.200 0.009 0.000 2.153 55 E HA -0.225 4.125 4.350 0.000 0.000 0.194 55 E C 1.989 178.704 176.600 0.192 0.000 0.988 55 E CA 0.609 57.078 56.400 0.115 0.000 0.811 55 E CB -0.106 29.717 29.700 0.206 0.000 0.746 55 E HN 0.259 nan 8.360 nan 0.000 0.466 56 Y N 1.367 121.626 120.300 -0.069 0.000 2.114 56 Y HA -0.148 4.403 4.550 0.000 0.000 0.284 56 Y C 2.111 177.964 175.900 -0.078 0.000 1.143 56 Y CA 1.917 59.959 58.100 -0.096 0.000 1.135 56 Y CB -0.274 37.917 38.460 -0.448 0.000 0.980 56 Y HN -0.088 nan 8.280 nan 0.000 0.499 57 R N -0.687 119.671 120.500 -0.237 0.000 2.094 57 R HA -0.182 4.159 4.340 0.000 0.000 0.239 57 R C 2.162 178.317 176.300 -0.241 0.000 1.137 57 R CA 2.314 58.244 56.100 -0.283 0.000 0.943 57 R CB -0.940 29.273 30.300 -0.145 0.000 0.850 57 R HN 0.319 nan 8.270 nan 0.000 0.433 58 T N 0.228 114.661 114.554 -0.201 0.000 2.720 58 T HA -0.184 4.166 4.350 0.000 0.000 0.268 58 T C 1.502 175.952 174.700 -0.417 0.000 1.037 58 T CA 1.401 63.320 62.100 -0.302 0.000 1.144 58 T CB -0.374 68.306 68.868 -0.314 0.000 0.864 58 T HN 0.240 nan 8.240 nan 0.000 0.444 59 Y N 1.658 121.746 120.300 -0.353 0.000 2.224 59 Y HA -0.059 4.491 4.550 0.000 0.000 0.289 59 Y C 2.441 178.152 175.900 -0.314 0.000 1.146 59 Y CA 0.908 58.800 58.100 -0.347 0.000 1.182 59 Y CB -0.159 38.191 38.460 -0.183 0.000 0.983 59 Y HN 0.152 nan 8.280 nan 0.000 0.524 60 K N -0.069 120.213 120.400 -0.196 0.000 2.057 60 K HA -0.174 4.146 4.320 0.000 0.000 0.206 60 K C 2.104 178.603 176.600 -0.168 0.000 1.050 60 K CA 1.496 57.649 56.287 -0.224 0.000 0.935 60 K CB -0.629 31.655 32.500 -0.359 0.000 0.715 60 K HN 0.325 nan 8.250 nan 0.000 0.439 61 L N 1.180 122.295 121.223 -0.180 0.000 2.191 61 L HA -0.121 4.219 4.340 0.000 0.000 0.212 61 L C 1.531 178.315 176.870 -0.143 0.000 1.103 61 L CA 1.244 56.003 54.840 -0.134 0.000 0.769 61 L CB 0.052 42.042 42.059 -0.116 0.000 0.908 61 L HN 0.130 nan 8.230 nan 0.000 0.438 62 L N 0.188 121.287 121.223 -0.206 0.000 2.667 62 L HA 0.324 4.664 4.340 0.000 0.000 0.232 62 L C 1.117 177.913 176.870 -0.125 0.000 1.138 62 L CA -0.349 54.370 54.840 -0.201 0.000 0.921 62 L CB -0.271 41.569 42.059 -0.365 0.000 1.180 62 L HN 0.163 nan 8.230 nan 0.000 0.487 63 A N 0.435 123.198 122.820 -0.095 0.000 2.566 63 A HA 0.359 4.679 4.320 0.000 0.000 0.245 63 A C 1.448 179.010 177.584 -0.037 0.000 1.056 63 A CA 1.011 53.016 52.037 -0.054 0.000 0.757 63 A CB -0.248 18.716 19.000 -0.059 0.000 0.979 63 A HN 0.618 nan 8.150 nan 0.000 0.508 64 G N 0.934 109.725 108.800 -0.016 0.000 2.258 64 G HA2 -0.254 3.706 3.960 0.000 0.000 0.233 64 G HA3 -0.254 3.706 3.960 0.000 0.000 0.233 64 G C 0.498 175.392 174.900 -0.010 0.000 1.006 64 G CA 0.049 45.144 45.100 -0.007 0.000 0.620 64 G HN 1.201 nan 8.290 nan 0.000 0.511 65 C N 2.847 122.133 119.300 -0.024 0.000 2.662 65 C HA 0.549 5.009 4.460 0.000 0.000 0.420 65 C C 1.431 176.407 174.990 -0.022 0.000 1.314 65 C CA 0.389 59.388 59.018 -0.032 0.000 1.963 65 C CB 0.248 27.956 27.740 -0.053 0.000 2.686 65 C HN 0.556 nan 8.230 nan 0.000 0.609 66 T N 2.216 116.748 114.554 -0.037 0.000 2.940 66 T HA 0.398 4.749 4.350 0.000 0.000 0.309 66 T C 1.300 175.938 174.700 -0.103 0.000 1.056 66 T CA 1.340 63.402 62.100 -0.063 0.000 1.137 66 T CB 0.525 69.353 68.868 -0.066 0.000 0.976 66 T HN 1.347 nan 8.240 nan 0.000 0.547 67 G N 2.277 110.944 108.800 -0.221 0.000 2.184 67 G HA2 -0.203 3.758 3.960 0.000 0.000 0.264 67 G HA3 -0.203 3.758 3.960 0.000 0.000 0.264 67 G C 0.123 175.028 174.900 0.009 0.000 0.975 67 G CA -0.358 44.519 45.100 -0.372 0.000 0.642 67 G HN 0.634 nan 8.290 nan 0.000 0.536 68 I N 2.350 122.994 120.570 0.125 0.000 2.339 68 I HA 0.345 4.515 4.170 0.000 0.000 0.290 68 I C -1.646 174.671 176.117 0.332 0.000 0.994 68 I CA -3.003 58.439 61.300 0.237 0.000 1.191 68 I CB 0.991 39.035 38.000 0.073 0.000 1.343 68 I HN -0.075 nan 8.210 nan 0.000 0.458 69 P HA 0.114 nan 4.420 nan 0.000 0.272 69 P C -0.528 176.839 177.300 0.111 0.000 1.223 69 P CA -0.404 62.848 63.100 0.253 0.000 0.784 69 P CB 0.907 32.713 31.700 0.177 0.000 0.923 70 N N 0.244 118.909 118.700 -0.059 0.000 2.529 70 N HA 0.182 4.922 4.740 0.000 0.000 0.278 70 N C -0.510 174.640 175.510 -0.601 0.000 1.146 70 N CA -0.251 52.624 53.050 -0.291 0.000 0.980 70 N CB 1.258 39.522 38.487 -0.372 0.000 1.124 70 N HN 0.180 nan 8.380 nan 0.000 0.458 71 V N 2.720 122.296 119.914 -0.564 0.000 2.532 71 V HA 0.276 4.397 4.120 0.000 0.000 0.295 71 V C -0.534 175.259 176.094 -0.500 0.000 1.041 71 V CA -0.049 61.947 62.300 -0.506 0.000 0.926 71 V CB 0.824 32.488 31.823 -0.264 0.000 0.992 71 V HN 0.626 nan 8.190 nan 0.000 0.457 72 Y N 5.050 125.373 120.300 0.037 0.000 2.638 72 Y HA 0.418 4.968 4.550 0.000 0.000 0.275 72 Y C 0.042 176.069 175.900 0.211 0.000 1.122 72 Y CA -0.128 58.047 58.100 0.125 0.000 1.266 72 Y CB 0.509 39.025 38.460 0.094 0.000 1.317 72 Y HN 0.622 nan 8.280 nan 0.000 0.501 73 Y N -0.298 120.038 120.300 0.061 0.000 2.552 73 Y HA 0.491 5.041 4.550 0.000 0.000 0.337 73 Y C -2.254 173.530 175.900 -0.192 0.000 1.094 73 Y CA -2.403 55.667 58.100 -0.050 0.000 1.028 73 Y CB 1.745 40.142 38.460 -0.105 0.000 1.321 73 Y HN -0.124 nan 8.280 nan 0.000 0.456 74 F N 4.212 123.348 119.950 -1.357 0.000 2.569 74 F HA 0.884 5.412 4.527 0.000 0.000 0.312 74 F C -0.619 174.397 175.800 -1.308 0.000 1.109 74 F CA -0.090 57.187 58.000 -1.205 0.000 0.919 74 F CB 2.021 40.133 39.000 -1.480 0.000 1.211 74 F HN 0.762 nan 8.300 nan 0.000 0.446 75 G N 4.235 111.936 108.800 -1.831 0.000 2.441 75 G HA2 0.347 4.308 3.960 0.000 0.000 0.294 75 G HA3 0.347 4.308 3.960 0.000 0.000 0.294 75 G C -2.309 172.150 174.900 -0.736 0.000 1.393 75 G CA -0.992 43.433 45.100 -1.126 0.000 0.796 75 G HN 0.642 nan 8.290 nan 0.000 0.494 76 Q N 0.087 119.669 119.800 -0.363 0.000 2.256 76 Q HA 0.474 4.814 4.340 0.000 0.000 0.257 76 Q C -1.126 174.842 176.000 -0.053 0.000 0.936 76 Q CA -0.586 55.106 55.803 -0.184 0.000 0.903 76 Q CB 2.395 31.064 28.738 -0.115 0.000 1.263 76 Q HN 0.359 nan 8.270 nan 0.000 0.440 77 E N 1.844 122.056 120.200 0.020 0.000 2.593 77 E HA 0.271 4.621 4.350 0.000 0.000 0.232 77 E C 0.400 177.080 176.600 0.134 0.000 1.026 77 E CA 0.004 56.455 56.400 0.085 0.000 0.772 77 E CB 1.213 30.996 29.700 0.137 0.000 1.310 77 E HN 0.943 nan 8.360 nan 0.000 0.413 78 G N 2.701 111.547 108.800 0.076 0.000 2.687 78 G HA2 -0.354 3.606 3.960 0.000 0.000 0.303 78 G HA3 -0.354 3.606 3.960 0.000 0.000 0.303 78 G C 0.636 175.565 174.900 0.048 0.000 1.209 78 G CA 0.282 45.423 45.100 0.068 0.000 0.968 78 G HN 0.459 nan 8.290 nan 0.000 0.549 79 L N 2.094 123.343 121.223 0.044 0.000 2.741 79 L HA 0.405 4.745 4.340 0.000 0.000 0.237 79 L C 0.683 177.418 176.870 -0.226 0.000 1.178 79 L CA -0.275 54.510 54.840 -0.093 0.000 0.973 79 L CB -0.145 41.823 42.059 -0.151 0.000 1.255 79 L HN 0.413 nan 8.230 nan 0.000 0.498 80 H N -0.505 118.612 119.070 0.078 0.000 2.894 80 H HA 0.440 4.997 4.556 0.000 0.000 0.368 80 H C -0.697 174.648 175.328 0.028 0.000 1.181 80 H CA -0.808 55.308 56.048 0.114 0.000 1.146 80 H CB 2.039 31.967 29.762 0.277 0.000 1.839 80 H HN -0.077 nan 8.280 nan 0.000 0.557 81 N N 1.277 120.065 118.700 0.147 0.000 2.362 81 N HA 0.285 5.025 4.740 0.000 0.000 0.298 81 N C -0.504 174.938 175.510 -0.113 0.000 1.048 81 N CA -0.456 52.557 53.050 -0.061 0.000 0.858 81 N CB 2.802 41.323 38.487 0.056 0.000 1.218 81 N HN 0.352 nan 8.380 nan 0.000 0.488 82 V N -0.249 119.460 119.914 -0.341 0.000 2.715 82 V HA 0.751 4.871 4.120 0.000 0.000 0.310 82 V C -0.672 175.253 176.094 -0.282 0.000 1.054 82 V CA -0.894 61.159 62.300 -0.412 0.000 0.928 82 V CB 1.848 33.332 31.823 -0.565 0.000 1.007 82 V HN 0.446 nan 8.190 nan 0.000 0.437 83 L N 4.229 125.345 121.223 -0.178 0.000 2.439 83 L HA 0.766 5.106 4.340 0.000 0.000 0.270 83 L C -0.820 175.969 176.870 -0.134 0.000 0.972 83 L CA -0.184 54.618 54.840 -0.062 0.000 0.836 83 L CB 1.983 44.085 42.059 0.072 0.000 1.255 83 L HN 0.677 nan 8.230 nan 0.000 0.404 84 V N 6.456 126.284 119.914 -0.143 0.000 2.398 84 V HA 0.604 4.725 4.120 0.000 0.000 0.286 84 V C 0.239 176.305 176.094 -0.046 0.000 1.026 84 V CA -0.347 61.844 62.300 -0.181 0.000 0.868 84 V CB 1.166 32.702 31.823 -0.479 0.000 0.982 84 V HN 0.763 nan 8.190 nan 0.000 0.443 85 I N -0.214 120.345 120.570 -0.019 0.000 3.343 85 I HA 0.691 4.861 4.170 0.000 0.000 0.315 85 I C -0.739 175.459 176.117 0.135 0.000 1.153 85 I CA -1.131 60.138 61.300 -0.051 0.000 0.952 85 I CB 2.036 39.868 38.000 -0.279 0.000 1.287 85 I HN 0.280 nan 8.210 nan 0.000 0.472 86 D N 2.194 122.670 120.400 0.126 0.000 2.423 86 D HA 0.224 4.864 4.640 0.000 0.000 0.238 86 D C -0.489 175.825 176.300 0.022 0.000 1.142 86 D CA 0.174 54.263 54.000 0.149 0.000 0.884 86 D CB 1.589 42.441 40.800 0.087 0.000 1.199 86 D HN 0.343 nan 8.370 nan 0.000 0.438 87 L N 3.079 124.309 121.223 0.011 0.000 2.319 87 L HA 0.259 4.599 4.340 0.000 0.000 0.280 87 L C -0.713 176.106 176.870 -0.086 0.000 1.099 87 L CA 0.144 54.970 54.840 -0.024 0.000 0.828 87 L CB 0.239 42.294 42.059 -0.005 0.000 1.150 87 L HN 0.265 nan 8.230 nan 0.000 0.442 88 L N 3.618 124.772 121.223 -0.115 0.000 2.267 88 L HA 0.763 5.103 4.340 0.000 0.000 0.264 88 L C 0.909 177.709 176.870 -0.117 0.000 1.021 88 L CA -0.682 54.046 54.840 -0.186 0.000 0.861 88 L CB 1.312 43.208 42.059 -0.272 0.000 1.443 88 L HN 0.703 nan 8.230 nan 0.000 0.475 89 G N -0.635 108.093 108.800 -0.121 0.000 2.543 89 G HA2 0.475 4.435 3.960 0.000 0.000 0.267 89 G HA3 0.475 4.435 3.960 0.000 0.000 0.267 89 G C -2.569 172.271 174.900 -0.101 0.000 1.406 89 G CA -0.819 44.223 45.100 -0.097 0.000 1.048 89 G HN 0.365 nan 8.290 nan 0.000 0.548 90 P HA 0.173 nan 4.420 nan 0.000 0.272 90 P C 0.155 177.376 177.300 -0.132 0.000 1.230 90 P CA -0.156 62.870 63.100 -0.122 0.000 0.788 90 P CB 1.174 32.784 31.700 -0.150 0.000 0.949 91 S N 0.783 116.437 115.700 -0.077 0.000 2.645 91 S HA 0.207 4.677 4.470 0.000 0.000 0.266 91 S C 1.532 176.102 174.600 -0.050 0.000 1.258 91 S CA -0.716 57.468 58.200 -0.026 0.000 0.990 91 S CB 0.045 63.266 63.200 0.034 0.000 0.967 91 S HN 0.360 nan 8.310 nan 0.000 0.556 92 L N 0.040 121.291 121.223 0.047 0.000 2.201 92 L HA -0.031 4.309 4.340 0.000 0.000 0.212 92 L C 2.807 179.785 176.870 0.181 0.000 1.105 92 L CA 1.412 56.303 54.840 0.084 0.000 0.775 92 L CB -0.656 41.563 42.059 0.267 0.000 0.913 92 L HN 0.792 nan 8.230 nan 0.000 0.440 93 E N 0.754 121.072 120.200 0.197 0.000 2.077 93 E HA -0.216 4.134 4.350 0.000 0.000 0.193 93 E C 1.683 178.334 176.600 0.084 0.000 0.989 93 E CA 1.510 58.024 56.400 0.190 0.000 0.800 93 E CB -0.021 29.788 29.700 0.182 0.000 0.746 93 E HN 0.349 nan 8.360 nan 0.000 0.452 94 D N -0.023 120.398 120.400 0.035 0.000 2.117 94 D HA -0.129 4.511 4.640 0.000 0.000 0.198 94 D C 2.074 178.363 176.300 -0.018 0.000 0.982 94 D CA 0.880 54.877 54.000 -0.005 0.000 0.828 94 D CB -0.238 40.539 40.800 -0.038 0.000 0.967 94 D HN 0.267 nan 8.370 nan 0.000 0.464 95 L N 0.388 121.585 121.223 -0.044 0.000 2.131 95 L HA -0.126 4.214 4.340 0.000 0.000 0.210 95 L C 2.569 179.520 176.870 0.135 0.000 1.092 95 L CA 0.434 55.265 54.840 -0.015 0.000 0.759 95 L CB -0.318 41.584 42.059 -0.262 0.000 0.903 95 L HN 0.028 nan 8.230 nan 0.000 0.435 96 L N -0.446 120.787 121.223 0.018 0.000 2.012 96 L HA -0.274 4.066 4.340 0.000 0.000 0.210 96 L C 2.283 179.094 176.870 -0.100 0.000 1.073 96 L CA 1.333 56.027 54.840 -0.243 0.000 0.748 96 L CB -0.605 41.266 42.059 -0.313 0.000 0.891 96 L HN 0.336 nan 8.230 nan 0.000 0.431 97 D N -0.030 120.350 120.400 -0.034 0.000 2.182 97 D HA -0.171 4.470 4.640 0.000 0.000 0.201 97 D C 2.133 178.438 176.300 0.008 0.000 0.986 97 D CA 1.290 55.282 54.000 -0.013 0.000 0.847 97 D CB 0.042 40.843 40.800 0.001 0.000 0.942 97 D HN 0.376 nan 8.370 nan 0.000 0.467 98 L N -0.215 121.030 121.223 0.037 0.000 2.558 98 L HA 0.043 4.383 4.340 0.000 0.000 0.225 98 L C 1.227 178.154 176.870 0.096 0.000 1.128 98 L CA 0.121 55.000 54.840 0.064 0.000 0.868 98 L CB 0.471 42.574 42.059 0.074 0.000 1.006 98 L HN 0.001 nan 8.230 nan 0.000 0.454 99 C N 0.512 119.875 119.300 0.104 0.000 2.638 99 C HA 0.479 4.939 4.460 0.000 0.000 0.282 99 C C 1.554 176.569 174.990 0.041 0.000 1.473 99 C CA -0.242 58.853 59.018 0.129 0.000 1.781 99 C CB -0.714 27.210 27.740 0.307 0.000 2.780 99 C HN 0.723 nan 8.230 nan 0.000 0.531 100 G N 2.094 110.897 108.800 0.005 0.000 2.160 100 G HA2 -0.261 3.699 3.960 0.000 0.000 0.251 100 G HA3 -0.261 3.699 3.960 0.000 0.000 0.251 100 G C 0.563 175.420 174.900 -0.071 0.000 1.008 100 G CA 0.303 45.391 45.100 -0.021 0.000 0.724 100 G HN 0.451 nan 8.290 nan 0.000 0.514 101 R N -1.933 118.494 120.500 -0.122 0.000 3.951 101 R HA -0.196 4.144 4.340 0.000 0.000 0.352 101 R C 0.735 176.851 176.300 -0.306 0.000 1.178 101 R CA 2.341 58.321 56.100 -0.200 0.000 0.949 101 R CB -2.474 27.750 30.300 -0.128 0.000 1.452 101 R HN 1.379 nan 8.270 nan 0.000 0.540 102 K N -1.456 118.751 120.400 -0.321 0.000 2.568 102 K HA 0.591 4.911 4.320 0.000 0.000 0.273 102 K C -1.140 175.313 176.600 -0.245 0.000 0.951 102 K CA -0.896 55.198 56.287 -0.322 0.000 0.854 102 K CB 1.484 33.897 32.500 -0.145 0.000 1.424 102 K HN -0.189 nan 8.250 nan 0.000 0.427 103 F N 1.163 121.052 119.950 -0.103 0.000 2.492 103 F HA 0.398 4.925 4.527 0.000 0.000 0.327 103 F C 0.772 176.513 175.800 -0.098 0.000 1.079 103 F CA -0.945 56.989 58.000 -0.109 0.000 0.967 103 F CB 2.144 41.031 39.000 -0.188 0.000 1.169 103 F HN 0.755 nan 8.300 nan 0.000 0.472 104 S N 0.487 116.268 115.700 0.134 0.000 2.608 104 S HA 0.278 4.748 4.470 0.000 0.000 0.261 104 S C 1.019 175.628 174.600 0.016 0.000 1.314 104 S CA -0.714 57.515 58.200 0.048 0.000 0.992 104 S CB 0.934 64.145 63.200 0.017 0.000 0.935 104 S HN 0.373 nan 8.310 nan 0.000 0.564 105 V N 1.693 121.626 119.914 0.032 0.000 2.287 105 V HA -0.196 3.924 4.120 0.000 0.000 0.248 105 V C 2.751 178.876 176.094 0.052 0.000 1.053 105 V CA 2.380 64.724 62.300 0.074 0.000 1.027 105 V CB -1.118 30.809 31.823 0.174 0.000 0.646 105 V HN 1.024 nan 8.190 nan 0.000 0.447 106 K N -0.257 120.134 120.400 -0.015 0.000 2.032 106 K HA -0.226 4.094 4.320 0.000 0.000 0.209 106 K C 2.200 178.686 176.600 -0.189 0.000 1.048 106 K CA 2.175 58.403 56.287 -0.099 0.000 0.927 106 K CB -0.381 32.035 32.500 -0.141 0.000 0.712 106 K HN 0.481 nan 8.250 nan 0.000 0.441 107 T N 0.645 115.075 114.554 -0.207 0.000 2.788 107 T HA -0.093 4.257 4.350 0.000 0.000 0.268 107 T C 1.806 176.404 174.700 -0.170 0.000 1.044 107 T CA 1.397 63.330 62.100 -0.278 0.000 1.139 107 T CB -0.053 68.606 68.868 -0.350 0.000 0.867 107 T HN 0.040 nan 8.240 nan 0.000 0.454 108 V N 1.573 121.436 119.914 -0.085 0.000 2.358 108 V HA -0.108 4.012 4.120 0.000 0.000 0.246 108 V C 2.844 178.822 176.094 -0.192 0.000 1.047 108 V CA 1.562 63.832 62.300 -0.050 0.000 1.035 108 V CB -1.172 30.652 31.823 0.002 0.000 0.658 108 V HN 0.498 nan 8.190 nan 0.000 0.452 109 A N -0.169 122.594 122.820 -0.095 0.000 1.898 109 A HA -0.187 4.133 4.320 0.000 0.000 0.216 109 A C 2.259 179.683 177.584 -0.267 0.000 1.181 109 A CA 2.066 54.000 52.037 -0.170 0.000 0.620 109 A CB -0.444 18.559 19.000 0.004 0.000 0.819 109 A HN 0.483 nan 8.150 nan 0.000 0.442 110 M N -0.538 118.929 119.600 -0.221 0.000 2.132 110 M HA -0.115 4.365 4.480 0.000 0.000 0.263 110 M C 2.532 178.789 176.300 -0.070 0.000 1.065 110 M CA 1.434 56.604 55.300 -0.216 0.000 1.122 110 M CB -0.502 31.814 32.600 -0.473 0.000 1.365 110 M HN 0.470 nan 8.290 nan 0.000 0.411 111 A N 0.577 123.402 122.820 0.008 0.000 1.930 111 A HA 0.019 4.340 4.320 0.000 0.000 0.217 111 A C 2.417 179.919 177.584 -0.137 0.000 1.175 111 A CA 1.747 53.828 52.037 0.072 0.000 0.627 111 A CB -0.844 18.210 19.000 0.091 0.000 0.815 111 A HN 0.478 nan 8.150 nan 0.000 0.443 112 A N 0.130 122.658 122.820 -0.488 0.000 1.908 112 A HA -0.193 4.127 4.320 0.000 0.000 0.218 112 A C 2.098 179.367 177.584 -0.524 0.000 1.181 112 A CA 1.867 53.335 52.037 -0.949 0.000 0.627 112 A CB -0.463 17.165 19.000 -2.286 0.000 0.818 112 A HN 0.557 nan 8.150 nan 0.000 0.445 113 K N -0.561 119.612 120.400 -0.378 0.000 2.063 113 K HA -0.185 4.135 4.320 0.000 0.000 0.208 113 K C 2.349 178.933 176.600 -0.027 0.000 1.048 113 K CA 1.680 57.904 56.287 -0.105 0.000 0.928 113 K CB -0.213 32.258 32.500 -0.048 0.000 0.713 113 K HN 0.619 nan 8.250 nan 0.000 0.442 114 Q N 0.228 120.015 119.800 -0.023 0.000 2.049 114 Q HA -0.048 4.292 4.340 0.000 0.000 0.198 114 Q C 2.226 178.247 176.000 0.034 0.000 0.971 114 Q CA 1.261 57.075 55.803 0.017 0.000 0.833 114 Q CB -0.066 28.701 28.738 0.049 0.000 0.896 114 Q HN 0.349 nan 8.270 nan 0.000 0.434 115 M N 0.180 119.790 119.600 0.016 0.000 2.108 115 M HA -0.187 4.293 4.480 0.000 0.000 0.261 115 M C 2.134 178.484 176.300 0.082 0.000 1.066 115 M CA 1.070 56.377 55.300 0.012 0.000 1.107 115 M CB -0.282 32.199 32.600 -0.199 0.000 1.356 115 M HN 0.161 nan 8.290 nan 0.000 0.406 116 L N 0.549 121.837 121.223 0.109 0.000 2.093 116 L HA -0.043 4.298 4.340 0.000 0.000 0.208 116 L C 2.555 179.486 176.870 0.103 0.000 1.085 116 L CA 1.944 56.894 54.840 0.183 0.000 0.755 116 L CB -0.969 41.263 42.059 0.288 0.000 0.904 116 L HN 0.210 nan 8.230 nan 0.000 0.435 117 A N -0.732 122.121 122.820 0.056 0.000 1.933 117 A HA -0.165 4.155 4.320 0.000 0.000 0.218 117 A C 2.280 179.841 177.584 -0.039 0.000 1.175 117 A CA 1.204 53.239 52.037 -0.003 0.000 0.628 117 A CB -0.403 18.596 19.000 -0.001 0.000 0.814 117 A HN 0.374 nan 8.150 nan 0.000 0.444 118 R N -0.291 120.210 120.500 0.001 0.000 2.073 118 R HA -0.077 4.264 4.340 0.000 0.000 0.234 118 R C 2.098 178.351 176.300 -0.078 0.000 1.134 118 R CA 1.475 57.567 56.100 -0.013 0.000 0.952 118 R CB -1.484 28.857 30.300 0.069 0.000 0.850 118 R HN 0.423 nan 8.270 nan 0.000 0.433 119 V N 1.669 121.537 119.914 -0.077 0.000 2.407 119 V HA -0.254 3.866 4.120 0.000 0.000 0.248 119 V C 2.680 178.527 176.094 -0.412 0.000 1.055 119 V CA 1.945 64.108 62.300 -0.229 0.000 1.049 119 V CB -0.618 31.133 31.823 -0.120 0.000 0.662 119 V HN 0.381 nan 8.190 nan 0.000 0.455 120 Q N 0.011 119.629 119.800 -0.303 0.000 2.084 120 Q HA -0.197 4.143 4.340 0.000 0.000 0.202 120 Q C 2.395 178.226 176.000 -0.282 0.000 0.978 120 Q CA 2.101 57.605 55.803 -0.499 0.000 0.844 120 Q CB -0.130 28.189 28.738 -0.698 0.000 0.898 120 Q HN 0.634 nan 8.270 nan 0.000 0.426 121 S N 0.678 116.267 115.700 -0.184 0.000 2.370 121 S HA -0.163 4.307 4.470 0.000 0.000 0.226 121 S C 1.842 176.403 174.600 -0.065 0.000 1.033 121 S CA 1.437 59.573 58.200 -0.106 0.000 1.011 121 S CB -0.278 62.871 63.200 -0.085 0.000 0.852 121 S HN 0.399 nan 8.310 nan 0.000 0.457 122 I N 0.645 121.166 120.570 -0.081 0.000 2.252 122 I HA -0.195 3.975 4.170 0.000 0.000 0.245 122 I C 2.261 178.458 176.117 0.133 0.000 1.102 122 I CA 1.377 62.669 61.300 -0.014 0.000 1.385 122 I CB -0.538 37.458 38.000 -0.007 0.000 1.064 122 I HN 0.387 nan 8.210 nan 0.000 0.414 123 H N 0.523 119.659 119.070 0.110 0.000 2.353 123 H HA -0.138 4.418 4.556 0.000 0.000 0.300 123 H C 1.921 177.407 175.328 0.265 0.000 1.090 123 H CA 0.994 57.191 56.048 0.248 0.000 1.327 123 H CB 0.082 29.964 29.762 0.199 0.000 1.383 123 H HN 0.367 nan 8.280 nan 0.000 0.508 124 E N 0.585 120.921 120.200 0.226 0.000 2.333 124 E HA -0.099 4.251 4.350 0.000 0.000 0.198 124 E C 1.167 177.833 176.600 0.111 0.000 1.007 124 E CA 0.457 56.944 56.400 0.145 0.000 0.845 124 E CB 0.258 29.985 29.700 0.044 0.000 0.766 124 E HN 0.252 nan 8.360 nan 0.000 0.507 125 K N 0.072 120.535 120.400 0.104 0.000 2.410 125 K HA 0.142 4.462 4.320 0.000 0.000 0.200 125 K C 0.174 176.840 176.600 0.111 0.000 1.023 125 K CA 0.055 56.384 56.287 0.070 0.000 1.149 125 K CB 0.825 33.330 32.500 0.008 0.000 0.859 125 K HN -0.091 nan 8.250 nan 0.000 0.514 126 S N 0.364 116.124 115.700 0.100 0.000 3.586 126 S HA -0.150 4.320 4.470 0.000 0.000 0.309 126 S C -0.068 174.485 174.600 -0.078 0.000 1.195 126 S CA 0.493 58.618 58.200 -0.125 0.000 0.895 126 S CB -1.609 61.584 63.200 -0.012 0.000 0.983 126 S HN 0.302 nan 8.310 nan 0.000 0.563 127 L N 0.654 121.968 121.223 0.152 0.000 2.354 127 L HA 0.830 5.170 4.340 0.000 0.000 0.264 127 L C 0.076 177.199 176.870 0.421 0.000 1.008 127 L CA -1.197 53.698 54.840 0.091 0.000 0.819 127 L CB 1.935 43.899 42.059 -0.158 0.000 1.339 127 L HN 0.111 nan 8.230 nan 0.000 0.420 128 V N -1.530 118.565 119.914 0.302 0.000 2.459 128 V HA 0.284 4.404 4.120 0.000 0.000 0.295 128 V C 0.299 176.538 176.094 0.242 0.000 1.029 128 V CA -0.588 61.897 62.300 0.308 0.000 0.874 128 V CB 1.317 33.240 31.823 0.167 0.000 0.985 128 V HN 0.726 nan 8.190 nan 0.000 0.438 129 Y N 4.247 124.629 120.300 0.135 0.000 2.163 129 Y HA 0.025 4.575 4.550 0.000 0.000 0.288 129 Y C 2.027 177.944 175.900 0.027 0.000 1.136 129 Y CA 2.009 60.146 58.100 0.062 0.000 1.147 129 Y CB -0.009 38.472 38.460 0.034 0.000 0.987 129 Y HN 0.833 nan 8.280 nan 0.000 0.509 130 R N -0.457 120.064 120.500 0.034 0.000 4.016 130 R HA -0.257 4.084 4.340 0.000 0.000 0.385 130 R C -0.436 175.765 176.300 -0.164 0.000 1.158 130 R CA 1.154 57.220 56.100 -0.057 0.000 1.117 130 R CB -2.173 28.091 30.300 -0.060 0.000 1.635 130 R HN 0.395 nan 8.270 nan 0.000 0.560 131 D N 0.205 120.414 120.400 -0.318 0.000 2.940 131 D HA 0.188 4.828 4.640 0.000 0.000 0.366 131 D C -0.216 176.113 176.300 0.048 0.000 1.446 131 D CA -0.337 53.513 54.000 -0.251 0.000 0.780 131 D CB 0.381 40.902 40.800 -0.465 0.000 1.206 131 D HN 0.055 nan 8.370 nan 0.000 0.454 132 I N 2.524 123.231 120.570 0.229 0.000 2.662 132 I HA 0.083 4.253 4.170 0.000 0.000 0.285 132 I C 0.542 176.717 176.117 0.098 0.000 1.161 132 I CA 0.736 62.211 61.300 0.292 0.000 1.415 132 I CB -0.457 37.664 38.000 0.201 0.000 1.385 132 I HN 0.247 nan 8.210 nan 0.000 0.552 133 K N 6.159 126.607 120.400 0.080 0.000 2.587 133 K HA 0.434 4.754 4.320 0.000 0.000 0.276 133 K C -2.915 173.684 176.600 -0.001 0.000 0.956 133 K CA -1.358 54.798 56.287 -0.218 0.000 0.857 133 K CB 1.350 33.838 32.500 -0.019 0.000 1.431 133 K HN -0.085 nan 8.250 nan 0.000 0.420 134 P HA -0.140 nan 4.420 nan 0.000 0.221 134 P C -0.226 177.225 177.300 0.251 0.000 1.145 134 P CA 1.282 64.501 63.100 0.198 0.000 0.795 134 P CB 0.036 31.905 31.700 0.282 0.000 0.775 135 D N -1.380 119.108 120.400 0.146 0.000 2.219 135 D HA -0.098 4.542 4.640 0.000 0.000 0.205 135 D C 1.190 177.527 176.300 0.061 0.000 0.970 135 D CA 0.783 54.844 54.000 0.102 0.000 0.851 135 D CB -0.567 40.277 40.800 0.072 0.000 0.943 135 D HN 0.135 nan 8.370 nan 0.000 0.488 136 N N -0.520 118.205 118.700 0.041 0.000 2.336 136 N HA 0.096 4.836 4.740 0.000 0.000 0.189 136 N C -0.800 174.503 175.510 -0.345 0.000 1.113 136 N CA 0.088 53.054 53.050 -0.141 0.000 0.858 136 N CB 0.257 38.643 38.487 -0.170 0.000 0.970 136 N HN 0.114 nan 8.380 nan 0.000 0.471 137 F N 1.062 121.016 119.950 0.005 0.000 2.403 137 F HA 0.458 4.985 4.527 0.000 0.000 0.355 137 F C -0.012 175.794 175.800 0.011 0.000 1.119 137 F CA -0.775 57.235 58.000 0.017 0.000 1.007 137 F CB 1.093 40.121 39.000 0.046 0.000 1.194 137 F HN -0.310 nan 8.300 nan 0.000 0.443 138 L N 4.793 126.097 121.223 0.135 0.000 2.342 138 L HA 0.682 5.022 4.340 0.000 0.000 0.271 138 L C 0.032 176.954 176.870 0.087 0.000 1.008 138 L CA -1.271 53.599 54.840 0.049 0.000 0.818 138 L CB 2.002 44.057 42.059 -0.008 0.000 1.296 138 L HN 0.516 nan 8.230 nan 0.000 0.427 139 I N -1.234 119.312 120.570 -0.039 0.000 3.078 139 I HA 0.745 4.915 4.170 0.000 0.000 0.318 139 I C 0.745 176.880 176.117 0.031 0.000 1.016 139 I CA -0.596 60.708 61.300 0.007 0.000 1.130 139 I CB 1.001 38.886 38.000 -0.192 0.000 1.397 139 I HN 0.572 nan 8.210 nan 0.000 0.570 140 G N 1.182 110.057 108.800 0.125 0.000 2.621 140 G HA2 0.362 4.322 3.960 0.000 0.000 0.271 140 G HA3 0.362 4.322 3.960 0.000 0.000 0.271 140 G C -0.302 174.593 174.900 -0.008 0.000 1.236 140 G CA -0.854 44.278 45.100 0.053 0.000 0.958 140 G HN 0.680 nan 8.290 nan 0.000 0.512 141 R N 1.091 121.580 120.500 -0.018 0.000 2.543 141 R HA 0.145 4.486 4.340 0.000 0.000 0.277 141 R C -0.861 175.449 176.300 0.018 0.000 1.074 141 R CA -0.996 55.096 56.100 -0.012 0.000 1.076 141 R CB 1.054 31.346 30.300 -0.013 0.000 0.993 141 R HN 0.343 nan 8.270 nan 0.000 0.459 142 P HA -0.260 nan 4.420 nan 0.000 0.219 142 P C -0.381 176.944 177.300 0.041 0.000 1.161 142 P CA 1.631 64.749 63.100 0.031 0.000 0.909 142 P CB 0.122 31.835 31.700 0.021 0.000 0.793 143 N N 0.123 118.843 118.700 0.033 0.000 3.105 143 N HA 0.252 4.992 4.740 0.000 0.000 0.256 143 N C -0.375 175.159 175.510 0.040 0.000 1.174 143 N CA 0.196 53.267 53.050 0.036 0.000 1.030 143 N CB 0.427 38.931 38.487 0.029 0.000 1.305 143 N HN 0.084 nan 8.380 nan 0.000 0.509 144 S N -0.173 115.558 115.700 0.051 0.000 2.607 144 S HA 0.306 4.776 4.470 0.000 0.000 0.273 144 S C 0.776 175.419 174.600 0.071 0.000 1.148 144 S CA -0.627 57.609 58.200 0.060 0.000 0.833 144 S CB 1.780 65.019 63.200 0.066 0.000 1.130 144 S HN 0.314 nan 8.310 nan 0.000 0.470 145 K N 0.773 121.218 120.400 0.075 0.000 2.217 145 K HA 0.142 4.462 4.320 0.000 0.000 0.202 145 K C 0.216 176.872 176.600 0.094 0.000 1.051 145 K CA 0.808 57.139 56.287 0.074 0.000 0.952 145 K CB -0.050 32.489 32.500 0.066 0.000 0.736 145 K HN 0.434 nan 8.250 nan 0.000 0.453 146 N N 0.425 119.198 118.700 0.122 0.000 2.376 146 N HA 0.096 4.836 4.740 0.000 0.000 0.249 146 N C 0.405 176.025 175.510 0.182 0.000 1.140 146 N CA 0.103 53.252 53.050 0.165 0.000 0.870 146 N CB 0.913 39.550 38.487 0.251 0.000 1.124 146 N HN 0.139 nan 8.380 nan 0.000 0.505 147 A N 0.707 123.608 122.820 0.135 0.000 1.978 147 A HA -0.099 4.221 4.320 0.000 0.000 0.220 147 A C 1.555 179.228 177.584 0.148 0.000 1.170 147 A CA 1.244 53.355 52.037 0.123 0.000 0.636 147 A CB -0.016 19.048 19.000 0.106 0.000 0.810 147 A HN 0.209 nan 8.150 nan 0.000 0.448 148 N N -1.052 117.750 118.700 0.170 0.000 2.273 148 N HA 0.201 4.942 4.740 0.000 0.000 0.231 148 N C -0.155 175.452 175.510 0.161 0.000 1.134 148 N CA -0.009 53.159 53.050 0.197 0.000 0.856 148 N CB 0.366 39.035 38.487 0.302 0.000 1.068 148 N HN 0.620 nan 8.380 nan 0.000 0.510 149 M N 0.947 120.634 119.600 0.144 0.000 2.277 149 M HA 0.382 4.862 4.480 0.000 0.000 0.350 149 M C -0.796 175.549 176.300 0.076 0.000 1.180 149 M CA -0.363 54.972 55.300 0.059 0.000 1.103 149 M CB 1.229 33.798 32.600 -0.052 0.000 1.577 149 M HN -0.148 nan 8.290 nan 0.000 0.459 150 I N 4.689 125.264 120.570 0.008 0.000 2.331 150 I HA 0.278 4.448 4.170 0.000 0.000 0.292 150 I C -1.247 174.906 176.117 0.059 0.000 0.998 150 I CA -0.543 60.818 61.300 0.101 0.000 1.267 150 I CB 0.841 38.906 38.000 0.107 0.000 1.386 150 I HN 0.630 nan 8.210 nan 0.000 0.476 151 Y N 4.687 125.039 120.300 0.087 0.000 2.602 151 Y HA 0.635 5.185 4.550 0.000 0.000 0.330 151 Y C -0.038 175.851 175.900 -0.018 0.000 1.114 151 Y CA -0.998 57.138 58.100 0.060 0.000 1.182 151 Y CB 1.564 40.054 38.460 0.050 0.000 1.305 151 Y HN 0.098 nan 8.280 nan 0.000 0.502 152 V N 2.765 122.724 119.914 0.076 0.000 2.487 152 V HA 0.659 4.780 4.120 0.000 0.000 0.298 152 V C -0.490 175.510 176.094 -0.157 0.000 1.028 152 V CA -0.783 61.328 62.300 -0.314 0.000 0.860 152 V CB 1.300 32.839 31.823 -0.474 0.000 0.991 152 V HN 0.651 nan 8.190 nan 0.000 0.427 153 V N 0.692 120.413 119.914 -0.322 0.000 3.181 153 V HA 0.856 4.976 4.120 0.000 0.000 0.314 153 V C -0.306 175.481 176.094 -0.513 0.000 1.173 153 V CA -0.943 61.239 62.300 -0.197 0.000 1.052 153 V CB 1.760 33.594 31.823 0.018 0.000 1.123 153 V HN 0.854 nan 8.190 nan 0.000 0.454 154 D N -0.146 120.079 120.400 -0.292 0.000 4.044 154 D HA -0.194 4.446 4.640 0.000 0.000 0.242 154 D C -0.843 175.132 176.300 -0.542 0.000 1.076 154 D CA 0.753 54.598 54.000 -0.258 0.000 1.171 154 D CB -1.103 39.602 40.800 -0.159 0.000 0.866 154 D HN 0.671 nan 8.370 nan 0.000 0.413 155 F N 0.837 120.750 119.950 -0.062 0.000 2.925 155 F HA 0.416 4.943 4.527 0.000 0.000 0.302 155 F C 2.065 177.780 175.800 -0.142 0.000 1.189 155 F CA -0.012 57.910 58.000 -0.130 0.000 1.346 155 F CB 0.807 39.663 39.000 -0.241 0.000 0.954 155 F HN 0.346 nan 8.300 nan 0.000 0.506 156 G N -0.179 108.585 108.800 -0.060 0.000 2.484 156 G HA2 -0.126 3.835 3.960 0.000 0.000 0.218 156 G HA3 -0.126 3.835 3.960 0.000 0.000 0.218 156 G C 1.285 176.140 174.900 -0.075 0.000 1.130 156 G CA 0.380 45.459 45.100 -0.036 0.000 0.784 156 G HN 0.352 nan 8.290 nan 0.000 0.543 157 M N 1.167 120.672 119.600 -0.158 0.000 2.405 157 M HA 0.211 4.691 4.480 0.000 0.000 0.292 157 M C 0.595 176.813 176.300 -0.137 0.000 1.111 157 M CA -0.301 54.911 55.300 -0.147 0.000 0.979 157 M CB 1.355 33.844 32.600 -0.184 0.000 1.426 157 M HN 0.065 nan 8.290 nan 0.000 0.509 158 V N -0.230 119.616 119.914 -0.112 0.000 3.096 158 V HA 0.335 4.455 4.120 0.000 0.000 0.306 158 V C -0.204 175.833 176.094 -0.096 0.000 1.088 158 V CA -0.198 62.058 62.300 -0.074 0.000 1.129 158 V CB 0.890 32.695 31.823 -0.030 0.000 1.014 158 V HN 0.391 nan 8.190 nan 0.000 0.486 159 K N 1.945 122.285 120.400 -0.099 0.000 2.551 159 K HA 0.494 4.814 4.320 0.000 0.000 0.269 159 K C -1.750 174.781 176.600 -0.116 0.000 0.949 159 K CA -0.841 55.398 56.287 -0.080 0.000 0.849 159 K CB 1.949 34.457 32.500 0.013 0.000 1.411 159 K HN 0.577 nan 8.250 nan 0.000 0.432 160 F N 3.759 123.708 119.950 -0.003 0.000 2.445 160 F HA 0.167 4.694 4.527 0.000 0.000 0.359 160 F C 0.920 176.670 175.800 -0.082 0.000 1.101 160 F CA 0.017 57.971 58.000 -0.076 0.000 1.177 160 F CB 0.455 39.384 39.000 -0.119 0.000 1.110 160 F HN 0.527 nan 8.300 nan 0.000 0.522 161 Y N 1.704 122.022 120.300 0.030 0.000 2.482 161 Y HA 0.364 4.915 4.550 0.000 0.000 0.270 161 Y C 0.250 175.943 175.900 -0.345 0.000 1.152 161 Y CA -0.542 57.432 58.100 -0.210 0.000 1.292 161 Y CB -0.070 38.191 38.460 -0.331 0.000 1.070 161 Y HN 0.471 nan 8.280 nan 0.000 0.528 162 R N -0.755 119.431 120.500 -0.524 0.000 2.692 162 R HA 0.215 4.555 4.340 0.000 0.000 0.269 162 R C -1.743 174.394 176.300 -0.272 0.000 1.030 162 R CA -0.776 55.099 56.100 -0.373 0.000 0.882 162 R CB 0.749 30.788 30.300 -0.436 0.000 1.250 162 R HN 0.041 nan 8.270 nan 0.000 0.465 163 D N 2.867 123.152 120.400 -0.192 0.000 2.383 163 D HA 0.069 4.709 4.640 0.000 0.000 0.252 163 D C -1.266 174.903 176.300 -0.219 0.000 1.166 163 D CA -1.731 52.136 54.000 -0.221 0.000 0.879 163 D CB 1.462 42.177 40.800 -0.142 0.000 1.164 163 D HN 0.350 nan 8.370 nan 0.000 0.462 164 P HA -0.157 nan 4.420 nan 0.000 0.216 164 P C 1.536 178.764 177.300 -0.119 0.000 1.150 164 P CA 0.673 63.662 63.100 -0.186 0.000 0.837 164 P CB 0.442 32.006 31.700 -0.225 0.000 0.786 165 V N 0.675 120.515 119.914 -0.125 0.000 2.302 165 V HA -0.119 4.001 4.120 0.000 0.000 0.243 165 V C 2.776 178.836 176.094 -0.057 0.000 1.036 165 V CA 2.666 64.918 62.300 -0.081 0.000 1.020 165 V CB -2.011 29.763 31.823 -0.082 0.000 0.657 165 V HN 0.273 nan 8.190 nan 0.000 0.453 166 T N -3.590 110.927 114.554 -0.061 0.000 3.100 166 T HA 0.053 4.403 4.350 0.000 0.000 0.253 166 T C 1.008 175.695 174.700 -0.022 0.000 1.118 166 T CA 0.319 62.398 62.100 -0.035 0.000 1.058 166 T CB -0.236 68.614 68.868 -0.031 0.000 0.953 166 T HN 0.483 nan 8.240 nan 0.000 0.515 167 K N 0.603 120.979 120.400 -0.040 0.000 3.130 167 K HA -0.214 4.107 4.320 0.000 0.000 0.282 167 K C 0.185 176.796 176.600 0.018 0.000 1.145 167 K CA 0.634 56.908 56.287 -0.021 0.000 0.831 167 K CB -1.501 31.009 32.500 0.017 0.000 1.226 167 K HN 0.693 nan 8.250 nan 0.000 0.478 168 Q N 1.501 121.305 119.800 0.006 0.000 2.281 168 Q HA -0.001 4.339 4.340 0.000 0.000 0.267 168 Q C -0.091 175.960 176.000 0.084 0.000 1.053 168 Q CA -0.126 55.708 55.803 0.052 0.000 0.905 168 Q CB 0.545 29.300 28.738 0.029 0.000 1.195 168 Q HN 0.138 nan 8.270 nan 0.000 0.398 169 H N 4.665 123.767 119.070 0.053 0.000 2.790 169 H HA 0.085 4.641 4.556 0.000 0.000 0.358 169 H C 0.141 175.543 175.328 0.124 0.000 1.103 169 H CA -0.046 56.059 56.048 0.094 0.000 1.426 169 H CB 0.476 30.298 29.762 0.100 0.000 1.424 169 H HN 0.725 nan 8.280 nan 0.000 0.599 170 I N 3.023 123.713 120.570 0.200 0.000 2.754 170 I HA 0.236 4.407 4.170 0.000 0.000 0.285 170 I C -2.227 174.224 176.117 0.558 0.000 1.166 170 I CA -1.823 59.650 61.300 0.289 0.000 1.417 170 I CB 0.595 38.709 38.000 0.191 0.000 1.382 170 I HN 0.359 nan 8.210 nan 0.000 0.588 171 P HA -0.009 nan 4.420 nan 0.000 0.272 171 P C -1.196 176.282 177.300 0.296 0.000 1.240 171 P CA 0.025 63.324 63.100 0.331 0.000 0.791 171 P CB 0.437 32.237 31.700 0.167 0.000 0.978 172 Y N 2.201 122.432 120.300 -0.115 0.000 2.377 172 Y HA 0.276 4.826 4.550 0.000 0.000 0.330 172 Y C 0.407 176.141 175.900 -0.277 0.000 1.108 172 Y CA 0.293 58.009 58.100 -0.641 0.000 1.308 172 Y CB 0.572 38.574 38.460 -0.763 0.000 1.216 172 Y HN 0.284 nan 8.280 nan 0.000 0.518 173 R N 4.461 124.466 120.500 -0.825 0.000 2.836 173 R HA 0.465 4.805 4.340 0.000 0.000 0.269 173 R C -0.915 174.940 176.300 -0.741 0.000 1.010 173 R CA -1.010 54.758 56.100 -0.554 0.000 0.930 173 R CB 2.445 32.605 30.300 -0.233 0.000 1.218 173 R HN 0.721 nan 8.270 nan 0.000 0.473 174 E N 0.621 120.570 120.200 -0.418 0.000 2.447 174 E HA 0.327 4.677 4.350 0.000 0.000 0.258 174 E C -0.624 175.889 176.600 -0.146 0.000 0.916 174 E CA -0.853 55.373 56.400 -0.289 0.000 0.846 174 E CB 1.625 31.211 29.700 -0.190 0.000 1.517 174 E HN 0.456 nan 8.360 nan 0.000 0.418 175 K N -0.363 119.984 120.400 -0.088 0.000 3.547 175 K HA -0.142 4.178 4.320 0.000 0.000 0.309 175 K C -0.340 176.234 176.600 -0.043 0.000 1.324 175 K CA 0.760 57.016 56.287 -0.051 0.000 0.988 175 K CB -0.973 31.501 32.500 -0.044 0.000 1.261 175 K HN 0.214 nan 8.250 nan 0.000 0.444 176 K N 2.219 122.585 120.400 -0.056 0.000 2.485 176 K HA 0.055 4.376 4.320 0.000 0.000 0.277 176 K C 0.253 176.846 176.600 -0.012 0.000 0.990 176 K CA 0.269 56.535 56.287 -0.036 0.000 0.994 176 K CB 0.192 32.667 32.500 -0.041 0.000 0.906 176 K HN 0.102 nan 8.250 nan 0.000 0.488 177 N N 2.527 121.225 118.700 -0.003 0.000 2.488 177 N HA 0.136 4.877 4.740 0.000 0.000 0.274 177 N C 0.011 175.540 175.510 0.032 0.000 1.111 177 N CA -0.283 52.773 53.050 0.010 0.000 0.974 177 N CB 0.564 39.054 38.487 0.005 0.000 1.089 177 N HN 0.270 nan 8.380 nan 0.000 0.465 178 L N 1.617 122.879 121.223 0.066 0.000 2.534 178 L HA -0.005 4.335 4.340 0.000 0.000 0.271 178 L C 1.697 178.656 176.870 0.149 0.000 1.178 178 L CA -0.084 54.833 54.840 0.128 0.000 0.907 178 L CB 0.028 42.269 42.059 0.304 0.000 1.164 178 L HN 0.642 nan 8.230 nan 0.000 0.482 179 S N 2.759 118.504 115.700 0.076 0.000 2.566 179 S HA 0.218 4.688 4.470 0.000 0.000 0.166 179 S C 1.042 175.667 174.600 0.043 0.000 0.811 179 S CA 0.190 58.424 58.200 0.057 0.000 0.940 179 S CB -0.514 62.691 63.200 0.009 0.000 0.768 179 S HN 0.614 nan 8.310 nan 0.000 0.534 180 G N 1.474 110.258 108.800 -0.028 0.000 2.529 180 G HA2 0.372 4.332 3.960 0.000 0.000 0.277 180 G HA3 0.372 4.332 3.960 0.000 0.000 0.277 180 G C -0.439 174.390 174.900 -0.117 0.000 1.383 180 G CA -0.194 44.874 45.100 -0.052 0.000 1.050 180 G HN 0.560 nan 8.290 nan 0.000 0.526 181 T N 0.923 115.433 114.554 -0.074 0.000 2.758 181 T HA 0.286 4.636 4.350 0.000 0.000 0.281 181 T C 1.645 176.200 174.700 -0.242 0.000 0.963 181 T CA 0.375 62.413 62.100 -0.103 0.000 1.201 181 T CB 0.862 69.776 68.868 0.077 0.000 0.906 181 T HN 0.736 nan 8.240 nan 0.000 0.528 182 A N 4.636 127.196 122.820 -0.433 0.000 1.908 182 A HA -0.168 4.152 4.320 0.000 0.000 0.218 182 A C 2.355 179.763 177.584 -0.293 0.000 1.181 182 A CA 1.512 53.243 52.037 -0.511 0.000 0.627 182 A CB -0.489 18.135 19.000 -0.627 0.000 0.818 182 A HN 0.795 nan 8.150 nan 0.000 0.445 183 R N -1.977 118.328 120.500 -0.325 0.000 2.127 183 R HA -0.199 4.142 4.340 0.000 0.000 0.238 183 R C 1.262 177.321 176.300 -0.402 0.000 1.134 183 R CA 2.032 57.907 56.100 -0.375 0.000 0.975 183 R CB -0.223 29.616 30.300 -0.768 0.000 0.865 183 R HN 0.674 nan 8.270 nan 0.000 0.447 184 Y N -0.371 119.922 120.300 -0.013 0.000 2.498 184 Y HA 0.172 4.723 4.550 0.000 0.000 0.259 184 Y C 0.936 176.923 175.900 0.144 0.000 1.086 184 Y CA -0.379 57.758 58.100 0.062 0.000 1.287 184 Y CB -0.099 38.362 38.460 0.002 0.000 1.146 184 Y HN -0.001 nan 8.280 nan 0.000 0.523 185 M N 0.934 120.584 119.600 0.082 0.000 2.252 185 M HA 0.165 4.646 4.480 0.000 0.000 0.321 185 M C 0.689 177.069 176.300 0.133 0.000 1.070 185 M CA 0.111 55.422 55.300 0.018 0.000 1.143 185 M CB 0.300 32.753 32.600 -0.244 0.000 1.498 185 M HN 0.204 nan 8.290 nan 0.000 0.445 186 S N 1.808 117.574 115.700 0.111 0.000 2.600 186 S HA 0.284 4.754 4.470 0.000 0.000 0.265 186 S C 0.927 175.616 174.600 0.148 0.000 1.325 186 S CA -0.772 57.517 58.200 0.149 0.000 1.002 186 S CB 0.800 64.045 63.200 0.076 0.000 0.921 186 S HN 0.776 nan 8.310 nan 0.000 0.554 187 I N 1.251 121.914 120.570 0.154 0.000 2.226 187 I HA -0.201 3.969 4.170 0.000 0.000 0.245 187 I C 2.192 178.380 176.117 0.118 0.000 1.100 187 I CA 1.021 62.401 61.300 0.134 0.000 1.374 187 I CB -0.564 37.464 38.000 0.047 0.000 1.057 187 I HN 0.656 nan 8.210 nan 0.000 0.413 188 N N 0.444 119.197 118.700 0.089 0.000 2.149 188 N HA -0.152 4.588 4.740 0.000 0.000 0.188 188 N C 1.819 177.373 175.510 0.074 0.000 1.019 188 N CA 1.892 54.995 53.050 0.089 0.000 0.857 188 N CB -0.543 38.009 38.487 0.108 0.000 0.997 188 N HN 0.361 nan 8.380 nan 0.000 0.426 189 T N 0.872 115.451 114.554 0.042 0.000 2.708 189 T HA -0.105 4.245 4.350 0.000 0.000 0.266 189 T C 1.617 176.299 174.700 -0.031 0.000 1.037 189 T CA 0.943 63.031 62.100 -0.020 0.000 1.146 189 T CB -0.366 68.448 68.868 -0.089 0.000 0.865 189 T HN 0.360 nan 8.240 nan 0.000 0.435 190 H N 1.104 120.168 119.070 -0.011 0.000 2.353 190 H HA 0.018 4.574 4.556 0.000 0.000 0.298 190 H C 1.999 177.333 175.328 0.010 0.000 1.103 190 H CA 1.042 57.085 56.048 -0.008 0.000 1.293 190 H CB -0.433 29.298 29.762 -0.052 0.000 1.372 190 H HN 0.308 nan 8.280 nan 0.000 0.501 191 L N 0.183 121.487 121.223 0.134 0.000 2.675 191 L HA 0.013 4.354 4.340 0.000 0.000 0.238 191 L C 1.369 178.265 176.870 0.044 0.000 1.155 191 L CA 0.499 55.386 54.840 0.078 0.000 0.881 191 L CB -0.338 41.762 42.059 0.069 0.000 1.008 191 L HN 0.356 nan 8.230 nan 0.000 0.443 192 G N 0.943 109.764 108.800 0.034 0.000 2.198 192 G HA2 -0.302 3.659 3.960 0.000 0.000 0.260 192 G HA3 -0.302 3.659 3.960 0.000 0.000 0.260 192 G C 0.246 175.116 174.900 -0.049 0.000 1.025 192 G CA 0.023 45.122 45.100 -0.001 0.000 0.769 192 G HN 0.439 nan 8.290 nan 0.000 0.507 193 R N -0.323 120.153 120.500 -0.040 0.000 2.486 193 R HA 0.495 4.835 4.340 0.000 0.000 0.286 193 R C 0.317 176.565 176.300 -0.088 0.000 0.999 193 R CA -0.878 55.146 56.100 -0.126 0.000 0.993 193 R CB 0.861 31.158 30.300 -0.006 0.000 1.084 193 R HN 0.277 nan 8.270 nan 0.000 0.487 194 E N 1.969 122.054 120.200 -0.191 0.000 2.465 194 E HA -0.103 4.248 4.350 0.000 0.000 0.260 194 E C -0.765 175.984 176.600 0.249 0.000 0.980 194 E CA 0.643 57.053 56.400 0.015 0.000 0.927 194 E CB 0.555 30.259 29.700 0.008 0.000 0.934 194 E HN 0.250 nan 8.360 nan 0.000 0.459 195 Q N 2.340 122.259 119.800 0.199 0.000 2.259 195 Q HA 0.415 4.755 4.340 0.000 0.000 0.249 195 Q C -0.439 175.668 176.000 0.178 0.000 0.914 195 Q CA -0.344 55.571 55.803 0.187 0.000 0.904 195 Q CB 1.472 30.268 28.738 0.098 0.000 1.213 195 Q HN 0.743 nan 8.270 nan 0.000 0.428 196 S N 0.851 116.596 115.700 0.074 0.000 2.911 196 S HA 0.420 4.890 4.470 0.000 0.000 0.319 196 S C 0.519 174.989 174.600 -0.217 0.000 1.154 196 S CA -0.986 57.124 58.200 -0.149 0.000 0.857 196 S CB 1.065 64.023 63.200 -0.403 0.000 1.279 196 S HN 0.656 nan 8.310 nan 0.000 0.593 197 R N 1.049 121.262 120.500 -0.478 0.000 2.103 197 R HA -0.147 4.193 4.340 0.000 0.000 0.242 197 R C 2.594 178.792 176.300 -0.170 0.000 1.142 197 R CA 2.048 57.809 56.100 -0.564 0.000 0.960 197 R CB -0.589 29.203 30.300 -0.846 0.000 0.858 197 R HN 0.766 nan 8.270 nan 0.000 0.439 198 R N 0.799 121.210 120.500 -0.147 0.000 2.105 198 R HA -0.136 4.204 4.340 0.000 0.000 0.239 198 R C 1.211 177.509 176.300 -0.002 0.000 1.135 198 R CA 1.937 57.995 56.100 -0.071 0.000 0.967 198 R CB -0.539 29.704 30.300 -0.094 0.000 0.861 198 R HN 0.201 nan 8.270 nan 0.000 0.442 199 D N 1.069 121.482 120.400 0.021 0.000 2.144 199 D HA -0.135 4.505 4.640 0.000 0.000 0.199 199 D C 1.280 177.633 176.300 0.088 0.000 0.984 199 D CA 1.272 55.306 54.000 0.055 0.000 0.834 199 D CB -0.259 40.583 40.800 0.070 0.000 0.955 199 D HN 0.290 nan 8.370 nan 0.000 0.465 200 D N 0.661 121.144 120.400 0.139 0.000 2.117 200 D HA -0.071 4.569 4.640 0.000 0.000 0.197 200 D C 2.415 178.822 176.300 0.178 0.000 0.987 200 D CA 0.372 54.496 54.000 0.207 0.000 0.829 200 D CB -0.275 40.742 40.800 0.360 0.000 0.961 200 D HN 0.226 nan 8.370 nan 0.000 0.460 201 L N 0.556 121.897 121.223 0.195 0.000 2.093 201 L HA -0.121 4.219 4.340 0.000 0.000 0.208 201 L C 2.446 179.420 176.870 0.173 0.000 1.085 201 L CA 1.012 55.985 54.840 0.221 0.000 0.755 201 L CB -0.335 41.827 42.059 0.173 0.000 0.904 201 L HN 0.053 nan 8.230 nan 0.000 0.435 202 E N 0.519 120.750 120.200 0.052 0.000 2.047 202 E HA -0.214 4.136 4.350 0.000 0.000 0.191 202 E C 2.266 178.756 176.600 -0.183 0.000 0.987 202 E CA 1.107 57.468 56.400 -0.064 0.000 0.799 202 E CB 0.012 29.657 29.700 -0.091 0.000 0.752 202 E HN 0.424 nan 8.360 nan 0.000 0.449 203 A N 0.924 123.722 122.820 -0.036 0.000 1.940 203 A HA -0.175 4.145 4.320 0.000 0.000 0.219 203 A C 2.090 179.634 177.584 -0.066 0.000 1.176 203 A CA 1.080 53.152 52.037 0.058 0.000 0.631 203 A CB -0.546 18.529 19.000 0.125 0.000 0.814 203 A HN 0.355 nan 8.150 nan 0.000 0.446 204 L N -0.126 121.000 121.223 -0.162 0.000 2.093 204 L HA 0.003 4.343 4.340 0.000 0.000 0.208 204 L C 2.446 178.745 176.870 -0.952 0.000 1.085 204 L CA 1.935 56.453 54.840 -0.537 0.000 0.755 204 L CB -0.973 40.871 42.059 -0.359 0.000 0.904 204 L HN 0.331 nan 8.230 nan 0.000 0.435 205 G N -2.225 106.372 108.800 -0.338 0.000 2.408 205 G HA2 -0.256 3.704 3.960 0.000 0.000 0.217 205 G HA3 -0.256 3.704 3.960 0.000 0.000 0.217 205 G C 1.433 176.329 174.900 -0.007 0.000 1.150 205 G CA 0.594 45.636 45.100 -0.097 0.000 0.776 205 G HN 0.450 nan 8.290 nan 0.000 0.542 206 H N 0.243 119.351 119.070 0.063 0.000 2.353 206 H HA -0.027 4.529 4.556 0.000 0.000 0.300 206 H C 2.835 178.218 175.328 0.092 0.000 1.090 206 H CA 1.150 57.318 56.048 0.200 0.000 1.327 206 H CB -0.579 29.382 29.762 0.332 0.000 1.383 206 H HN 0.196 nan 8.280 nan 0.000 0.508 207 V N 0.885 120.749 119.914 -0.083 0.000 2.343 207 V HA -0.218 3.902 4.120 0.000 0.000 0.247 207 V C 2.306 178.134 176.094 -0.444 0.000 1.051 207 V CA 1.383 63.422 62.300 -0.434 0.000 1.036 207 V CB -0.693 30.661 31.823 -0.781 0.000 0.654 207 V HN 0.174 nan 8.190 nan 0.000 0.451 208 F N -0.858 118.924 119.950 -0.280 0.000 2.134 208 F HA -0.147 4.380 4.527 0.000 0.000 0.299 208 F C 2.392 178.105 175.800 -0.145 0.000 1.097 208 F CA 1.036 58.928 58.000 -0.180 0.000 1.264 208 F CB -1.067 37.884 39.000 -0.082 0.000 1.001 208 F HN 0.141 nan 8.300 nan 0.000 0.479 209 M N -1.282 118.395 119.600 0.128 0.000 2.175 209 M HA -0.196 4.284 4.480 0.000 0.000 0.264 209 M C 2.195 178.510 176.300 0.025 0.000 1.063 209 M CA 1.174 56.494 55.300 0.034 0.000 1.119 209 M CB -1.765 30.933 32.600 0.164 0.000 1.377 209 M HN 0.261 nan 8.290 nan 0.000 0.415 210 Y N 0.947 121.215 120.300 -0.053 0.000 2.128 210 Y HA -0.262 4.288 4.550 0.000 0.000 0.284 210 Y C 2.022 177.931 175.900 0.015 0.000 1.154 210 Y CA 1.610 59.684 58.100 -0.043 0.000 1.149 210 Y CB -0.563 37.910 38.460 0.021 0.000 0.976 210 Y HN 0.021 nan 8.280 nan 0.000 0.505 211 F N 0.028 119.908 119.950 -0.117 0.000 2.095 211 F HA -0.227 4.300 4.527 0.000 0.000 0.298 211 F C 2.340 177.958 175.800 -0.303 0.000 1.104 211 F CA 1.302 59.151 58.000 -0.253 0.000 1.232 211 F CB -1.335 37.711 39.000 0.075 0.000 0.987 211 F HN 0.110 nan 8.300 nan 0.000 0.475 212 L N -0.604 120.533 121.223 -0.145 0.000 2.027 212 L HA -0.175 4.165 4.340 0.000 0.000 0.206 212 L C 2.518 179.178 176.870 -0.349 0.000 1.074 212 L CA 1.424 55.980 54.840 -0.474 0.000 0.745 212 L CB -0.486 40.889 42.059 -1.140 0.000 0.898 212 L HN 0.012 nan 8.230 nan 0.000 0.433 213 R N -0.688 119.681 120.500 -0.219 0.000 2.127 213 R HA 0.098 4.438 4.340 0.000 0.000 0.217 213 R C 1.578 177.842 176.300 -0.061 0.000 1.074 213 R CA 0.789 56.886 56.100 -0.005 0.000 0.991 213 R CB -0.081 30.245 30.300 0.043 0.000 0.895 213 R HN 0.470 nan 8.270 nan 0.000 0.450 214 G N 0.482 109.174 108.800 -0.180 0.000 2.213 214 G HA2 -0.287 3.673 3.960 0.000 0.000 0.236 214 G HA3 -0.287 3.673 3.960 0.000 0.000 0.236 214 G C 0.093 174.868 174.900 -0.208 0.000 0.991 214 G CA 0.135 45.092 45.100 -0.239 0.000 0.629 214 G HN 0.557 nan 8.290 nan 0.000 0.517 215 S N -1.351 114.290 115.700 -0.099 0.000 2.627 215 S HA 0.721 5.191 4.470 0.000 0.000 0.268 215 S C -1.068 173.493 174.600 -0.066 0.000 1.130 215 S CA -0.872 57.336 58.200 0.013 0.000 0.819 215 S CB 1.783 64.968 63.200 -0.024 0.000 1.100 215 S HN 0.885 nan 8.310 nan 0.000 0.465 216 L N 0.994 122.090 121.223 -0.212 0.000 2.330 216 L HA 0.516 4.856 4.340 0.000 0.000 0.271 216 L C -1.846 174.619 176.870 -0.676 0.000 1.013 216 L CA -2.666 51.788 54.840 -0.644 0.000 0.816 216 L CB 2.055 43.445 42.059 -1.114 0.000 1.287 216 L HN 0.486 nan 8.230 nan 0.000 0.435 217 P HA -0.149 nan 4.420 nan 0.000 0.219 217 P C 0.445 177.663 177.300 -0.138 0.000 1.146 217 P CA 1.278 64.192 63.100 -0.310 0.000 0.808 217 P CB 0.019 31.631 31.700 -0.148 0.000 0.779 218 W N -1.363 119.911 121.300 -0.043 0.000 3.325 218 W HA 0.387 5.047 4.660 0.000 0.000 0.370 218 W C 0.049 176.522 176.519 -0.076 0.000 1.169 218 W CA -0.600 56.705 57.345 -0.067 0.000 1.874 218 W CB -1.328 28.069 29.460 -0.105 0.000 1.076 218 W HN -0.134 nan 8.180 nan 0.000 0.684 219 Q N 1.216 120.968 119.800 -0.080 0.000 2.293 219 Q HA 0.392 4.732 4.340 0.000 0.000 0.251 219 Q C 0.969 176.968 176.000 -0.001 0.000 0.930 219 Q CA 0.161 55.936 55.803 -0.047 0.000 0.893 219 Q CB 1.186 29.865 28.738 -0.098 0.000 1.215 219 Q HN 0.382 nan 8.270 nan 0.000 0.425 220 G N 2.789 111.597 108.800 0.012 0.000 2.274 220 G HA2 -0.250 3.710 3.960 0.000 0.000 0.251 220 G HA3 -0.250 3.710 3.960 0.000 0.000 0.251 220 G C -0.014 174.902 174.900 0.027 0.000 0.836 220 G CA 0.054 45.165 45.100 0.018 0.000 1.246 220 G HN 0.543 nan 8.290 nan 0.000 0.355 221 L N 0.609 121.856 121.223 0.040 0.000 2.437 221 L HA 0.490 4.830 4.340 0.000 0.000 0.199 221 L C 1.625 178.513 176.870 0.030 0.000 1.270 221 L CA 0.424 55.289 54.840 0.041 0.000 2.819 221 L CB 0.032 42.123 42.059 0.053 0.000 2.667 221 L HN 0.437 nan 8.230 nan 0.000 1.109 222 K N -1.097 119.321 120.400 0.029 0.000 2.378 222 K HA 0.506 4.826 4.320 0.000 0.000 0.244 222 K C -0.799 175.813 176.600 0.021 0.000 1.039 222 K CA -0.896 55.404 56.287 0.022 0.000 0.863 222 K CB 1.664 34.176 32.500 0.019 0.000 1.326 222 K HN 0.277 nan 8.250 nan 0.000 0.460 223 A N 1.235 124.065 122.820 0.015 0.000 2.898 223 A HA 0.350 4.671 4.320 0.000 0.000 0.288 223 A C -0.247 177.345 177.584 0.012 0.000 1.771 223 A CA 0.461 52.505 52.037 0.013 0.000 1.383 223 A CB -1.240 17.765 19.000 0.009 0.000 1.028 223 A HN 0.550 nan 8.150 nan 0.000 0.595 224 A N 1.796 124.625 122.820 0.015 0.000 2.437 224 A HA 0.912 5.232 4.320 0.000 0.000 0.292 224 A C 0.484 178.074 177.584 0.010 0.000 1.173 224 A CA 0.064 52.109 52.037 0.013 0.000 0.785 224 A CB 0.662 19.674 19.000 0.021 0.000 1.351 224 A HN 1.037 nan 8.150 nan 0.000 0.431 225 T N -1.723 112.831 114.554 -0.000 0.000 2.910 225 T HA 0.290 4.640 4.350 0.000 0.000 0.279 225 T C 0.981 175.666 174.700 -0.025 0.000 0.989 225 T CA -0.455 61.637 62.100 -0.014 0.000 0.968 225 T CB 0.618 69.471 68.868 -0.025 0.000 1.135 225 T HN 0.494 nan 8.240 nan 0.000 0.562 226 N N 0.528 119.192 118.700 -0.060 0.000 2.011 226 N HA -0.179 4.562 4.740 0.000 0.000 0.199 226 N C 1.767 177.132 175.510 -0.242 0.000 1.047 226 N CA 1.687 54.654 53.050 -0.139 0.000 0.863 226 N CB -0.350 38.020 38.487 -0.194 0.000 1.056 226 N HN 0.649 nan 8.380 nan 0.000 0.427 227 K N 0.990 121.255 120.400 -0.224 0.000 2.211 227 K HA -0.119 4.201 4.320 0.000 0.000 0.204 227 K C 1.968 178.529 176.600 -0.064 0.000 1.047 227 K CA 1.131 57.301 56.287 -0.194 0.000 0.935 227 K CB 0.084 32.508 32.500 -0.127 0.000 0.728 227 K HN 0.326 nan 8.250 nan 0.000 0.452 228 Q N -0.198 119.582 119.800 -0.032 0.000 2.187 228 Q HA -0.107 4.233 4.340 0.000 0.000 0.199 228 Q C 1.914 177.946 176.000 0.053 0.000 0.957 228 Q CA 0.941 56.749 55.803 0.009 0.000 0.857 228 Q CB 0.117 28.857 28.738 0.004 0.000 0.929 228 Q HN 0.208 nan 8.270 nan 0.000 0.453 229 K N 0.179 120.629 120.400 0.084 0.000 1.985 229 K HA -0.178 4.142 4.320 0.000 0.000 0.210 229 K C 1.810 178.567 176.600 0.263 0.000 1.047 229 K CA 1.303 57.688 56.287 0.163 0.000 0.932 229 K CB -0.067 32.558 32.500 0.209 0.000 0.716 229 K HN 0.107 nan 8.250 nan 0.000 0.439 230 Y N 1.446 121.773 120.300 0.044 0.000 2.193 230 Y HA -0.220 4.330 4.550 0.000 0.000 0.285 230 Y C 2.404 178.356 175.900 0.087 0.000 1.166 230 Y CA 1.558 59.729 58.100 0.118 0.000 1.181 230 Y CB -0.775 37.746 38.460 0.102 0.000 0.976 230 Y HN 0.378 nan 8.280 nan 0.000 0.520 231 E N 0.226 120.540 120.200 0.189 0.000 2.047 231 E HA -0.233 4.117 4.350 0.000 0.000 0.191 231 E C 2.442 179.019 176.600 -0.039 0.000 0.987 231 E CA 1.046 57.476 56.400 0.051 0.000 0.799 231 E CB -0.067 29.657 29.700 0.039 0.000 0.752 231 E HN 0.284 nan 8.360 nan 0.000 0.449 232 R N 0.499 120.996 120.500 -0.005 0.000 2.081 232 R HA -0.100 4.240 4.340 0.000 0.000 0.235 232 R C 2.331 178.587 176.300 -0.073 0.000 1.131 232 R CA 1.509 57.596 56.100 -0.022 0.000 0.960 232 R CB -0.303 30.006 30.300 0.014 0.000 0.856 232 R HN 0.273 nan 8.270 nan 0.000 0.436 233 I N -0.313 120.204 120.570 -0.088 0.000 2.179 233 I HA -0.180 3.990 4.170 0.000 0.000 0.242 233 I C 2.351 178.139 176.117 -0.548 0.000 1.088 233 I CA 1.519 62.701 61.300 -0.197 0.000 1.357 233 I CB -0.633 37.304 38.000 -0.105 0.000 1.051 233 I HN 0.451 nan 8.210 nan 0.000 0.409 234 G N 0.316 108.635 108.800 -0.802 0.000 2.418 234 G HA2 -0.230 3.730 3.960 0.000 0.000 0.217 234 G HA3 -0.230 3.730 3.960 0.000 0.000 0.217 234 G C 1.508 176.116 174.900 -0.487 0.000 1.158 234 G CA 0.631 45.080 45.100 -1.086 0.000 0.771 234 G HN 0.424 nan 8.290 nan 0.000 0.545 235 E N 0.048 120.080 120.200 -0.281 0.000 2.072 235 E HA -0.103 4.247 4.350 0.000 0.000 0.191 235 E C 2.373 178.902 176.600 -0.119 0.000 0.985 235 E CA 1.142 57.453 56.400 -0.148 0.000 0.801 235 E CB -0.049 29.602 29.700 -0.081 0.000 0.750 235 E HN 0.318 nan 8.360 nan 0.000 0.452 236 K N 1.693 122.022 120.400 -0.118 0.000 2.148 236 K HA -0.123 4.197 4.320 0.000 0.000 0.204 236 K C 1.732 178.313 176.600 -0.030 0.000 1.050 236 K CA 1.285 57.568 56.287 -0.006 0.000 0.942 236 K CB 0.108 32.668 32.500 0.100 0.000 0.724 236 K HN -0.089 nan 8.250 nan 0.000 0.446 237 K N 0.031 120.228 120.400 -0.337 0.000 2.057 237 K HA -0.116 4.204 4.320 0.000 0.000 0.206 237 K C 2.226 178.728 176.600 -0.163 0.000 1.050 237 K CA 1.643 57.619 56.287 -0.518 0.000 0.935 237 K CB -0.007 31.963 32.500 -0.884 0.000 0.715 237 K HN 0.283 nan 8.250 nan 0.000 0.439 238 Q N 0.035 119.754 119.800 -0.135 0.000 2.123 238 Q HA -0.089 4.251 4.340 0.000 0.000 0.199 238 Q C 2.021 178.029 176.000 0.014 0.000 0.966 238 Q CA 1.635 57.412 55.803 -0.044 0.000 0.845 238 Q CB 0.058 28.763 28.738 -0.054 0.000 0.907 238 Q HN 0.315 nan 8.270 nan 0.000 0.439 239 S N -0.380 115.331 115.700 0.020 0.000 2.527 239 S HA 0.021 4.491 4.470 0.000 0.000 0.222 239 S C 0.836 175.495 174.600 0.098 0.000 0.985 239 S CA -0.082 58.150 58.200 0.053 0.000 0.921 239 S CB 0.069 63.295 63.200 0.042 0.000 0.772 239 S HN 0.015 nan 8.310 nan 0.000 0.529 240 T N 5.052 119.692 114.554 0.143 0.000 2.727 240 T HA 0.438 4.789 4.350 0.000 0.000 0.298 240 T C -2.728 172.100 174.700 0.213 0.000 0.942 240 T CA -1.151 61.076 62.100 0.212 0.000 0.997 240 T CB 1.049 70.137 68.868 0.367 0.000 0.917 240 T HN 0.175 nan 8.240 nan 0.000 0.487 241 P HA 0.240 nan 4.420 nan 0.000 0.276 241 P C 0.926 178.383 177.300 0.260 0.000 1.230 241 P CA -0.430 62.788 63.100 0.197 0.000 0.776 241 P CB 0.660 32.449 31.700 0.149 0.000 0.888 242 L N 2.164 123.586 121.223 0.331 0.000 2.079 242 L HA -0.238 4.102 4.340 0.000 0.000 0.210 242 L C 2.045 179.212 176.870 0.495 0.000 1.081 242 L CA 1.671 56.776 54.840 0.443 0.000 0.752 242 L CB -0.454 41.900 42.059 0.491 0.000 0.896 242 L HN 0.365 nan 8.230 nan 0.000 0.433 243 R N -0.123 120.587 120.500 0.351 0.000 2.120 243 R HA -0.166 4.174 4.340 0.000 0.000 0.234 243 R C 2.052 178.428 176.300 0.128 0.000 1.123 243 R CA 1.059 57.218 56.100 0.099 0.000 0.975 243 R CB -0.469 29.796 30.300 -0.059 0.000 0.866 243 R HN 0.448 nan 8.270 nan 0.000 0.446 244 E N 0.286 120.579 120.200 0.156 0.000 2.051 244 E HA -0.109 4.241 4.350 0.000 0.000 0.189 244 E C 1.696 178.392 176.600 0.160 0.000 0.979 244 E CA 0.513 56.989 56.400 0.126 0.000 0.803 244 E CB -0.006 29.765 29.700 0.119 0.000 0.761 244 E HN 0.169 nan 8.360 nan 0.000 0.451 245 L N 0.783 122.139 121.223 0.223 0.000 2.042 245 L HA -0.170 4.171 4.340 0.000 0.000 0.210 245 L C 1.902 178.945 176.870 0.289 0.000 1.076 245 L CA 1.719 56.704 54.840 0.241 0.000 0.749 245 L CB -0.300 41.947 42.059 0.314 0.000 0.893 245 L HN 0.326 nan 8.230 nan 0.000 0.432 246 C N -0.015 119.492 119.300 0.344 0.000 2.754 246 C HA 0.565 5.026 4.460 0.000 0.000 0.276 246 C C 1.337 176.515 174.990 0.313 0.000 1.264 246 C CA -0.810 58.462 59.018 0.423 0.000 1.700 246 C CB -1.986 26.063 27.740 0.516 0.000 1.885 246 C HN 0.540 nan 8.230 nan 0.000 0.607 247 A N 0.870 123.782 122.820 0.152 0.000 2.546 247 A HA 0.429 4.750 4.320 0.000 0.000 0.243 247 A C 1.449 178.902 177.584 -0.218 0.000 1.063 247 A CA 1.268 53.305 52.037 0.001 0.000 0.757 247 A CB -0.497 18.496 19.000 -0.012 0.000 0.991 247 A HN 1.514 nan 8.150 nan 0.000 0.503 248 G N 0.922 109.576 108.800 -0.243 0.000 2.213 248 G HA2 -0.197 3.764 3.960 0.000 0.000 0.236 248 G HA3 -0.197 3.764 3.960 0.000 0.000 0.236 248 G C -0.038 174.544 174.900 -0.530 0.000 0.991 248 G CA 0.330 45.157 45.100 -0.456 0.000 0.629 248 G HN 0.751 nan 8.290 nan 0.000 0.517 249 F N 1.109 121.124 119.950 0.107 0.000 2.557 249 F HA 0.684 5.211 4.527 0.000 0.000 0.336 249 F C -1.857 174.103 175.800 0.267 0.000 1.058 249 F CA -2.773 55.322 58.000 0.159 0.000 0.988 249 F CB 0.269 39.318 39.000 0.082 0.000 1.275 249 F HN -0.218 nan 8.300 nan 0.000 0.488 250 P HA -0.033 nan 4.420 nan 0.000 0.263 250 P C 0.766 178.281 177.300 0.358 0.000 1.175 250 P CA 0.409 63.741 63.100 0.387 0.000 0.761 250 P CB 0.497 32.403 31.700 0.342 0.000 0.794 251 E N 1.830 122.153 120.200 0.205 0.000 2.187 251 E HA -0.300 4.050 4.350 0.000 0.000 0.199 251 E C 1.000 177.714 176.600 0.189 0.000 1.004 251 E CA 1.423 57.940 56.400 0.195 0.000 0.813 251 E CB 0.125 29.893 29.700 0.114 0.000 0.736 251 E HN 0.457 nan 8.360 nan 0.000 0.468 252 E N -0.483 119.728 120.200 0.017 0.000 2.209 252 E HA -0.172 4.179 4.350 0.000 0.000 0.196 252 E C 1.534 178.053 176.600 -0.136 0.000 0.993 252 E CA 1.009 57.308 56.400 -0.167 0.000 0.819 252 E CB -0.208 29.243 29.700 -0.416 0.000 0.745 252 E HN 0.327 nan 8.360 nan 0.000 0.477 253 F N -0.961 119.110 119.950 0.201 0.000 2.146 253 F HA -0.122 4.405 4.527 0.000 0.000 0.298 253 F C 2.170 178.160 175.800 0.318 0.000 1.096 253 F CA 1.045 59.211 58.000 0.278 0.000 1.275 253 F CB -0.775 38.396 39.000 0.285 0.000 1.008 253 F HN 0.086 nan 8.300 nan 0.000 0.480 254 Y N 1.329 121.864 120.300 0.392 0.000 2.181 254 Y HA -0.216 4.335 4.550 0.000 0.000 0.288 254 Y C 2.186 178.262 175.900 0.293 0.000 1.146 254 Y CA 1.711 60.001 58.100 0.317 0.000 1.164 254 Y CB -0.484 38.113 38.460 0.229 0.000 0.982 254 Y HN -0.061 nan 8.280 nan 0.000 0.515 255 K N -1.022 119.484 120.400 0.177 0.000 2.097 255 K HA -0.252 4.068 4.320 0.000 0.000 0.206 255 K C 1.979 178.642 176.600 0.105 0.000 1.049 255 K CA 1.807 58.163 56.287 0.115 0.000 0.933 255 K CB -0.620 31.967 32.500 0.144 0.000 0.717 255 K HN 0.439 nan 8.250 nan 0.000 0.442 256 Y N 1.279 121.577 120.300 -0.003 0.000 2.114 256 Y HA -0.232 4.318 4.550 0.000 0.000 0.284 256 Y C 2.200 178.179 175.900 0.131 0.000 1.143 256 Y CA 1.470 59.590 58.100 0.033 0.000 1.135 256 Y CB -0.044 38.475 38.460 0.098 0.000 0.980 256 Y HN -0.070 nan 8.280 nan 0.000 0.499 257 M N -0.283 119.525 119.600 0.347 0.000 2.080 257 M HA -0.274 4.206 4.480 0.000 0.000 0.260 257 M C 2.348 178.651 176.300 0.005 0.000 1.068 257 M CA 1.914 57.338 55.300 0.208 0.000 1.109 257 M CB -1.716 31.014 32.600 0.218 0.000 1.342 257 M HN 0.505 nan 8.290 nan 0.000 0.405 258 H N -1.178 117.766 119.070 -0.209 0.000 2.353 258 H HA -0.230 4.326 4.556 0.000 0.000 0.300 258 H C 2.144 177.422 175.328 -0.083 0.000 1.090 258 H CA 2.157 58.071 56.048 -0.222 0.000 1.327 258 H CB -0.260 29.263 29.762 -0.399 0.000 1.383 258 H HN 0.380 nan 8.280 nan 0.000 0.508 259 Y N 0.975 121.187 120.300 -0.147 0.000 2.114 259 Y HA -0.216 4.334 4.550 0.000 0.000 0.284 259 Y C 2.771 178.527 175.900 -0.241 0.000 1.143 259 Y CA 2.120 60.124 58.100 -0.159 0.000 1.135 259 Y CB -0.729 37.697 38.460 -0.056 0.000 0.980 259 Y HN 0.253 nan 8.280 nan 0.000 0.499 260 A N 0.946 123.692 122.820 -0.123 0.000 1.883 260 A HA -0.218 4.102 4.320 0.000 0.000 0.217 260 A C 2.286 179.751 177.584 -0.199 0.000 1.186 260 A CA 1.896 53.829 52.037 -0.174 0.000 0.624 260 A CB -0.630 18.269 19.000 -0.169 0.000 0.822 260 A HN 0.470 nan 8.150 nan 0.000 0.444 261 R N -0.283 120.107 120.500 -0.184 0.000 2.120 261 R HA -0.095 4.246 4.340 0.000 0.000 0.234 261 R C 1.092 177.263 176.300 -0.215 0.000 1.123 261 R CA 1.687 57.692 56.100 -0.159 0.000 0.975 261 R CB -0.706 29.520 30.300 -0.124 0.000 0.866 261 R HN 0.720 nan 8.270 nan 0.000 0.446 262 N N -0.155 118.343 118.700 -0.336 0.000 2.336 262 N HA 0.101 4.841 4.740 0.000 0.000 0.189 262 N C 0.064 175.379 175.510 -0.325 0.000 1.113 262 N CA -0.213 52.637 53.050 -0.334 0.000 0.858 262 N CB 0.333 38.566 38.487 -0.424 0.000 0.970 262 N HN -0.003 nan 8.380 nan 0.000 0.471 263 L N 1.238 122.232 121.223 -0.381 0.000 2.483 263 L HA 0.154 4.494 4.340 0.000 0.000 0.276 263 L C 0.696 177.446 176.870 -0.199 0.000 1.213 263 L CA -0.611 54.017 54.840 -0.353 0.000 0.843 263 L CB 0.362 42.203 42.059 -0.363 0.000 1.107 263 L HN 0.108 nan 8.230 nan 0.000 0.487 264 A N 2.246 124.964 122.820 -0.169 0.000 2.287 264 A HA 0.144 4.464 4.320 0.000 0.000 0.273 264 A C 0.610 178.165 177.584 -0.049 0.000 1.091 264 A CA -0.337 51.645 52.037 -0.092 0.000 0.817 264 A CB 0.135 19.079 19.000 -0.094 0.000 1.069 264 A HN 0.738 nan 8.150 nan 0.000 0.492 265 F N 1.262 121.138 119.950 -0.124 0.000 2.063 265 F HA -0.272 4.255 4.527 0.000 0.000 0.298 265 F C 1.516 177.218 175.800 -0.164 0.000 1.109 265 F CA 2.874 60.828 58.000 -0.077 0.000 1.212 265 F CB -0.143 38.849 39.000 -0.013 0.000 0.973 265 F HN 0.660 nan 8.300 nan 0.000 0.480 266 D N 0.051 120.177 120.400 -0.457 0.000 2.342 266 D HA 0.284 4.924 4.640 0.000 0.000 0.221 266 D C 0.497 176.582 176.300 -0.359 0.000 1.101 266 D CA 0.322 53.828 54.000 -0.823 0.000 0.837 266 D CB -0.696 39.506 40.800 -0.996 0.000 0.938 266 D HN 0.334 nan 8.370 nan 0.000 0.508 267 A N 0.220 122.896 122.820 -0.241 0.000 2.498 267 A HA 0.395 4.715 4.320 0.000 0.000 0.239 267 A C 0.521 178.022 177.584 -0.138 0.000 1.068 267 A CA -0.127 51.815 52.037 -0.159 0.000 0.766 267 A CB 0.147 19.048 19.000 -0.164 0.000 1.003 267 A HN 0.175 nan 8.150 nan 0.000 0.497 268 T N 5.044 119.554 114.554 -0.074 0.000 2.728 268 T HA 0.454 4.804 4.350 0.000 0.000 0.296 268 T C -2.280 172.368 174.700 -0.086 0.000 0.940 268 T CA -0.461 61.615 62.100 -0.040 0.000 1.013 268 T CB 0.578 69.471 68.868 0.041 0.000 0.912 268 T HN 0.508 nan 8.240 nan 0.000 0.484 269 P HA 0.146 nan 4.420 nan 0.000 0.269 269 P C -0.405 176.680 177.300 -0.358 0.000 1.215 269 P CA -0.404 62.512 63.100 -0.306 0.000 0.780 269 P CB 0.463 31.770 31.700 -0.656 0.000 0.898 270 D N 1.294 121.612 120.400 -0.136 0.000 2.524 270 D HA 0.076 4.716 4.640 0.000 0.000 0.222 270 D C 0.385 176.617 176.300 -0.113 0.000 1.142 270 D CA -0.302 53.658 54.000 -0.068 0.000 0.973 270 D CB -0.317 40.494 40.800 0.018 0.000 1.025 270 D HN 0.231 nan 8.370 nan 0.000 0.519 271 Y N 0.931 121.275 120.300 0.072 0.000 2.207 271 Y HA -0.182 4.369 4.550 0.000 0.000 0.287 271 Y C 1.928 177.851 175.900 0.038 0.000 1.156 271 Y CA 1.023 59.163 58.100 0.067 0.000 1.182 271 Y CB -0.092 38.426 38.460 0.097 0.000 0.979 271 Y HN 0.306 nan 8.280 nan 0.000 0.521 272 D N -1.134 119.382 120.400 0.193 0.000 2.117 272 D HA -0.217 4.423 4.640 0.000 0.000 0.197 272 D C 1.948 178.290 176.300 0.071 0.000 0.987 272 D CA 1.338 55.410 54.000 0.120 0.000 0.829 272 D CB -0.797 40.067 40.800 0.107 0.000 0.961 272 D HN 0.393 nan 8.370 nan 0.000 0.460 273 Y N 1.671 121.920 120.300 -0.086 0.000 2.128 273 Y HA -0.166 4.384 4.550 0.000 0.000 0.284 273 Y C 2.097 177.874 175.900 -0.205 0.000 1.154 273 Y CA 1.271 59.272 58.100 -0.166 0.000 1.149 273 Y CB -0.646 37.657 38.460 -0.261 0.000 0.976 273 Y HN -0.080 nan 8.280 nan 0.000 0.505 274 L N -0.068 120.886 121.223 -0.447 0.000 2.017 274 L HA -0.256 4.085 4.340 0.000 0.000 0.208 274 L C 2.663 179.378 176.870 -0.260 0.000 1.073 274 L CA 1.499 56.068 54.840 -0.451 0.000 0.745 274 L CB -0.787 41.211 42.059 -0.103 0.000 0.894 274 L HN 0.222 nan 8.230 nan 0.000 0.432 275 Q N 0.073 119.863 119.800 -0.016 0.000 2.135 275 Q HA -0.155 4.186 4.340 0.000 0.000 0.204 275 Q C 2.303 178.277 176.000 -0.043 0.000 0.981 275 Q CA 1.744 57.602 55.803 0.090 0.000 0.856 275 Q CB -0.577 28.222 28.738 0.103 0.000 0.902 275 Q HN 0.613 nan 8.270 nan 0.000 0.425 276 G N 0.859 109.579 108.800 -0.133 0.000 2.422 276 G HA2 -0.202 3.758 3.960 0.000 0.000 0.218 276 G HA3 -0.202 3.758 3.960 0.000 0.000 0.218 276 G C 1.597 176.344 174.900 -0.254 0.000 1.146 276 G CA 0.477 45.492 45.100 -0.142 0.000 0.769 276 G HN 0.252 nan 8.290 nan 0.000 0.547 277 L N -0.561 120.365 121.223 -0.496 0.000 2.013 277 L HA -0.104 4.236 4.340 0.000 0.000 0.212 277 L C 2.722 179.247 176.870 -0.576 0.000 1.073 277 L CA 1.145 55.608 54.840 -0.628 0.000 0.753 277 L CB -0.537 40.947 42.059 -0.959 0.000 0.890 277 L HN 0.138 nan 8.230 nan 0.000 0.432 278 F N -0.336 119.465 119.950 -0.248 0.000 2.234 278 F HA -0.141 4.387 4.527 0.000 0.000 0.299 278 F C 2.743 178.435 175.800 -0.181 0.000 1.087 278 F CA 1.017 58.862 58.000 -0.257 0.000 1.340 278 F CB -1.064 37.790 39.000 -0.243 0.000 1.031 278 F HN -0.037 nan 8.300 nan 0.000 0.500 279 S N -0.024 115.671 115.700 -0.008 0.000 2.383 279 S HA -0.160 4.311 4.470 0.000 0.000 0.227 279 S C 1.922 176.492 174.600 -0.051 0.000 1.026 279 S CA 1.061 59.246 58.200 -0.024 0.000 0.981 279 S CB -0.237 62.948 63.200 -0.026 0.000 0.818 279 S HN 0.368 nan 8.310 nan 0.000 0.472 280 K N 0.871 121.219 120.400 -0.087 0.000 2.057 280 K HA -0.040 4.280 4.320 0.000 0.000 0.207 280 K C 2.016 178.575 176.600 -0.068 0.000 1.049 280 K CA 1.173 57.412 56.287 -0.080 0.000 0.931 280 K CB -0.445 31.991 32.500 -0.106 0.000 0.714 280 K HN 0.150 nan 8.250 nan 0.000 0.440 281 V N 2.045 121.905 119.914 -0.090 0.000 2.287 281 V HA -0.263 3.857 4.120 0.000 0.000 0.248 281 V C 2.235 178.319 176.094 -0.017 0.000 1.053 281 V CA 1.723 63.991 62.300 -0.054 0.000 1.027 281 V CB -0.504 31.274 31.823 -0.075 0.000 0.646 281 V HN 0.270 nan 8.190 nan 0.000 0.447 282 L N -0.551 120.656 121.223 -0.027 0.000 2.046 282 L HA -0.176 4.165 4.340 0.000 0.000 0.208 282 L C 2.609 179.459 176.870 -0.034 0.000 1.077 282 L CA 1.623 56.441 54.840 -0.037 0.000 0.747 282 L CB -0.684 41.343 42.059 -0.054 0.000 0.896 282 L HN 0.375 nan 8.230 nan 0.000 0.432 283 E N 0.042 120.223 120.200 -0.032 0.000 2.058 283 E HA -0.292 4.059 4.350 0.000 0.000 0.194 283 E C 2.297 178.886 176.600 -0.019 0.000 0.997 283 E CA 1.333 57.717 56.400 -0.027 0.000 0.801 283 E CB -0.152 29.532 29.700 -0.026 0.000 0.746 283 E HN 0.325 nan 8.360 nan 0.000 0.450 284 R N 0.862 121.354 120.500 -0.014 0.000 2.120 284 R HA -0.114 4.226 4.340 0.000 0.000 0.234 284 R C 2.140 178.440 176.300 0.001 0.000 1.123 284 R CA 0.866 56.964 56.100 -0.003 0.000 0.975 284 R CB -0.112 30.192 30.300 0.006 0.000 0.866 284 R HN 0.165 nan 8.270 nan 0.000 0.446 285 L N 0.611 121.833 121.223 -0.002 0.000 2.552 285 L HA 0.038 4.378 4.340 0.000 0.000 0.227 285 L C -0.101 176.759 176.870 -0.018 0.000 1.146 285 L CA 0.567 55.404 54.840 -0.004 0.000 0.858 285 L CB -0.376 41.679 42.059 -0.007 0.000 0.969 285 L HN 0.363 nan 8.230 nan 0.000 0.451 286 N N -0.921 117.767 118.700 -0.021 0.000 2.754 286 N HA -0.186 4.555 4.740 0.000 0.000 0.248 286 N C 0.091 175.579 175.510 -0.036 0.000 1.093 286 N CA 0.879 53.914 53.050 -0.025 0.000 0.699 286 N CB -0.951 37.524 38.487 -0.020 0.000 1.016 286 N HN 0.309 nan 8.380 nan 0.000 0.552 287 T N -1.956 112.570 114.554 -0.046 0.000 2.907 287 T HA 0.661 5.011 4.350 0.000 0.000 0.290 287 T C -0.292 174.365 174.700 -0.072 0.000 1.066 287 T CA -0.165 61.896 62.100 -0.065 0.000 1.012 287 T CB 2.214 71.032 68.868 -0.083 0.000 1.184 287 T HN 0.083 nan 8.240 nan 0.000 0.522 288 T N 0.276 114.777 114.554 -0.089 0.000 2.905 288 T HA 0.468 4.818 4.350 0.000 0.000 0.283 288 T C -0.886 173.737 174.700 -0.128 0.000 1.031 288 T CA -0.607 61.440 62.100 -0.089 0.000 1.002 288 T CB 1.513 70.337 68.868 -0.073 0.000 1.200 288 T HN 0.665 nan 8.240 nan 0.000 0.560 289 E N 1.949 122.078 120.200 -0.119 0.000 1.932 289 E HA 0.232 4.582 4.350 0.000 0.000 0.275 289 E C -0.603 175.899 176.600 -0.164 0.000 1.159 289 E CA -0.532 55.774 56.400 -0.157 0.000 0.905 289 E CB 0.034 29.670 29.700 -0.107 0.000 1.059 289 E HN 0.593 nan 8.360 nan 0.000 0.400 290 D N 2.500 122.760 120.400 -0.235 0.000 2.636 290 D HA 0.150 4.790 4.640 0.000 0.000 0.236 290 D C 0.279 176.414 176.300 -0.275 0.000 1.176 290 D CA -0.447 53.433 54.000 -0.200 0.000 1.081 290 D CB 0.242 40.940 40.800 -0.170 0.000 1.213 290 D HN 0.117 nan 8.370 nan 0.000 0.633 291 E N -1.158 118.921 120.200 -0.202 0.000 2.548 291 E HA 0.149 4.499 4.350 0.000 0.000 0.206 291 E C -0.440 176.037 176.600 -0.204 0.000 1.005 291 E CA -0.241 56.081 56.400 -0.130 0.000 0.951 291 E CB -0.477 29.244 29.700 0.035 0.000 1.035 291 E HN 0.284 nan 8.360 nan 0.000 0.470 292 N N 1.128 119.622 118.700 -0.342 0.000 3.178 292 N HA 0.126 4.866 4.740 0.000 0.000 0.300 292 N C -0.732 174.486 175.510 -0.487 0.000 1.242 292 N CA 0.045 52.907 53.050 -0.314 0.000 1.192 292 N CB -0.553 37.792 38.487 -0.236 0.000 1.463 292 N HN -0.027 nan 8.380 nan 0.000 0.539 293 F N -0.006 119.560 119.950 -0.640 0.000 2.380 293 F HA 0.122 4.649 4.527 0.000 0.000 0.325 293 F C 1.786 177.063 175.800 -0.872 0.000 1.136 293 F CA -0.531 56.831 58.000 -1.064 0.000 1.171 293 F CB 0.746 38.442 39.000 -2.173 0.000 1.230 293 F HN 0.193 nan 8.300 nan 0.000 0.554 294 D N 0.920 121.012 120.400 -0.514 0.000 2.190 294 D HA -0.227 4.414 4.640 0.000 0.000 0.200 294 D C 1.867 178.144 176.300 -0.037 0.000 0.992 294 D CA 1.567 55.457 54.000 -0.183 0.000 0.854 294 D CB -0.428 40.378 40.800 0.010 0.000 0.936 294 D HN 0.726 nan 8.370 nan 0.000 0.462 295 W N 0.760 122.066 121.300 0.009 0.000 2.825 295 W HA 0.090 4.750 4.660 0.000 0.000 0.243 295 W C 0.831 177.361 176.519 0.019 0.000 1.293 295 W CA 0.051 57.402 57.345 0.010 0.000 1.403 295 W CB -1.158 28.281 29.460 -0.034 0.000 1.134 295 W HN -0.134 nan 8.180 nan 0.000 0.666 296 N N 0.258 118.948 118.700 -0.017 0.000 2.203 296 N HA 0.230 4.970 4.740 0.000 0.000 0.207 296 N C -0.461 175.046 175.510 -0.004 0.000 1.130 296 N CA -0.261 52.807 53.050 0.030 0.000 0.861 296 N CB 0.285 38.758 38.487 -0.022 0.000 1.005 296 N HN 0.013 nan 8.380 nan 0.000 0.507 297 L N 1.011 122.226 121.223 -0.013 0.000 2.346 297 L HA 0.495 4.835 4.340 0.000 0.000 0.274 297 L C -0.496 176.383 176.870 0.015 0.000 1.007 297 L CA -1.020 53.810 54.840 -0.017 0.000 0.818 297 L CB 1.589 43.616 42.059 -0.053 0.000 1.284 297 L HN -0.029 nan 8.230 nan 0.000 0.424 298 L N 0.000 121.229 121.223 0.011 0.000 2.949 298 L HA 0.000 4.340 4.340 0.000 0.000 0.249 298 L CA 0.000 54.851 54.840 0.018 0.000 0.813 298 L CB 0.000 42.067 42.059 0.014 0.000 0.961 298 L HN 0.000 nan 8.230 nan 0.000 0.502