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 2ou4_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNKVGMFYTY WSTEWMVDFP ATAKRIAGLG FDLMEISLGE FHNLSDAKKR DATA SEQUENCE ELKAVADDLG LTVMCCIGLK SEYDFASPDK SVRDAGTEYV KRLLDDCHLL DATA SEQUENCE GAPVFAGLTF CAWPQSPPLD MKDKRPYVDR AIESVRRVIK VAEDYGIIYA DATA SEQUENCE LEVVNRFEQW LCNDAKEAIA FADAVDSPAC KVQLDTFHMN IEETSFRDAI DATA SEQUENCE LACKGKMGHF HLGEANRLPP GEGRLPWDEI FGALKEIGYD GTIVMEPFMR DATA SEQUENCE KGGSVSRAVG VWRDMSNGAT DEEMDERARR SLQFVRDKLA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.294 176.300 -0.010 0.000 1.140 1 M CA 0.000 55.292 55.300 -0.013 0.000 0.988 1 M CB 0.000 32.590 32.600 -0.017 0.000 1.302 2 N N 1.781 120.485 118.700 0.007 0.000 2.488 2 N HA 0.218 4.962 4.740 0.006 0.000 0.274 2 N C -0.086 175.462 175.510 0.063 0.000 1.111 2 N CA -0.029 53.037 53.050 0.026 0.000 0.974 2 N CB 1.551 40.089 38.487 0.084 0.000 1.089 2 N HN 0.215 nan 8.380 nan 0.000 0.465 3 K N 1.532 121.976 120.400 0.072 0.000 2.383 3 K HA 0.177 4.501 4.320 0.006 0.000 0.286 3 K C -0.505 176.192 176.600 0.161 0.000 1.051 3 K CA -0.151 56.198 56.287 0.102 0.000 0.974 3 K CB 0.746 33.302 32.500 0.093 0.000 0.968 3 K HN 0.226 nan 8.250 nan 0.000 0.475 4 V N 2.881 122.899 119.914 0.174 0.000 2.370 4 V HA 0.432 4.556 4.120 0.006 0.000 0.279 4 V C 0.660 176.936 176.094 0.302 0.000 1.029 4 V CA -0.627 61.815 62.300 0.237 0.000 0.870 4 V CB 1.383 33.337 31.823 0.217 0.000 0.984 4 V HN 0.961 nan 8.190 nan 0.000 0.451 5 G N 3.602 112.534 108.800 0.219 0.000 2.816 5 G HA2 0.753 4.717 3.960 0.006 0.000 0.288 5 G HA3 0.753 4.717 3.960 0.006 0.000 0.288 5 G C -1.288 173.403 174.900 -0.348 0.000 1.334 5 G CA -0.843 44.285 45.100 0.047 0.000 0.978 5 G HN 0.567 nan 8.290 nan 0.000 0.493 6 M N 0.248 119.495 119.600 -0.589 0.000 2.326 6 M HA 0.648 5.132 4.480 0.006 0.000 0.306 6 M C -1.531 174.623 176.300 -0.243 0.000 1.054 6 M CA -1.226 53.638 55.300 -0.726 0.000 0.922 6 M CB 1.643 33.431 32.600 -1.353 0.000 1.632 6 M HN 0.323 nan 8.290 nan 0.000 0.436 7 F N 5.783 125.541 119.950 -0.320 0.000 2.578 7 F HA 0.124 4.655 4.527 0.007 0.000 0.381 7 F C 0.622 176.417 175.800 -0.009 0.000 1.069 7 F CA 0.458 58.395 58.000 -0.106 0.000 1.231 7 F CB 0.484 39.356 39.000 -0.213 0.000 1.086 7 F HN 0.741 nan 8.300 nan 0.000 0.564 8 Y N 2.471 122.496 120.300 -0.458 0.000 2.639 8 Y HA -0.111 4.443 4.550 0.007 0.000 0.289 8 Y C 1.529 177.343 175.900 -0.143 0.000 1.155 8 Y CA 1.440 59.401 58.100 -0.231 0.000 1.379 8 Y CB -1.591 36.758 38.460 -0.186 0.000 0.967 8 Y HN 0.563 nan 8.280 nan 0.000 0.569 9 T N -0.045 114.097 114.554 -0.686 0.000 3.122 9 T HA 0.002 4.355 4.350 0.006 0.000 0.250 9 T C 1.230 175.787 174.700 -0.238 0.000 1.067 9 T CA 0.112 61.878 62.100 -0.557 0.000 0.966 9 T CB -0.695 67.997 68.868 -0.294 0.000 1.002 9 T HN 0.649 nan 8.240 nan 0.000 0.542 10 Y N -0.055 119.997 120.300 -0.413 0.000 2.102 10 Y HA -0.254 4.300 4.550 0.005 0.000 0.280 10 Y C 1.813 177.376 175.900 -0.562 0.000 1.178 10 Y CA 1.848 59.572 58.100 -0.628 0.000 1.146 10 Y CB 0.042 37.864 38.460 -1.064 0.000 0.968 10 Y HN 0.410 nan 8.280 nan 0.000 0.504 11 W N -0.988 120.157 121.300 -0.259 0.000 2.762 11 W HA 0.187 4.852 4.660 0.008 0.000 0.265 11 W C 1.216 177.587 176.519 -0.246 0.000 1.263 11 W CA 0.608 57.766 57.345 -0.312 0.000 1.411 11 W CB -0.661 28.683 29.460 -0.193 0.000 1.065 11 W HN -0.088 nan 8.180 nan 0.000 0.609 12 S N 0.474 116.161 115.700 -0.023 0.000 2.616 12 S HA 0.235 4.709 4.470 0.006 0.000 0.277 12 S C 1.045 175.540 174.600 -0.176 0.000 1.234 12 S CA 0.131 58.267 58.200 -0.108 0.000 1.028 12 S CB 1.518 64.625 63.200 -0.155 0.000 0.988 12 S HN 0.131 nan 8.310 nan 0.000 0.522 13 T N -0.013 114.440 114.554 -0.168 0.000 3.044 13 T HA 0.395 4.749 4.350 0.006 0.000 0.260 13 T C -0.008 174.528 174.700 -0.274 0.000 1.019 13 T CA -0.271 61.707 62.100 -0.204 0.000 0.921 13 T CB 0.073 68.860 68.868 -0.136 0.000 1.053 13 T HN 0.434 nan 8.240 nan 0.000 0.533 14 E N -0.135 119.919 120.200 -0.244 0.000 2.238 14 E HA 0.528 4.882 4.350 0.006 0.000 0.267 14 E C -0.552 175.941 176.600 -0.177 0.000 0.887 14 E CA -0.924 55.358 56.400 -0.198 0.000 0.769 14 E CB 0.976 30.650 29.700 -0.043 0.000 1.187 14 E HN 0.318 nan 8.360 nan 0.000 0.416 15 W N 1.907 123.287 121.300 0.132 0.000 2.421 15 W HA -0.066 4.597 4.660 0.006 0.000 0.270 15 W C 0.875 177.566 176.519 0.286 0.000 1.233 15 W CA -0.045 57.441 57.345 0.235 0.000 1.226 15 W CB 0.059 29.698 29.460 0.298 0.000 1.121 15 W HN 0.335 nan 8.180 nan 0.000 0.579 16 M N 0.831 120.655 119.600 0.374 0.000 2.314 16 M HA 0.443 4.927 4.480 0.006 0.000 0.342 16 M C -0.232 176.100 176.300 0.053 0.000 1.171 16 M CA -1.013 54.466 55.300 0.297 0.000 1.098 16 M CB 0.764 33.520 32.600 0.261 0.000 1.559 16 M HN -0.138 nan 8.290 nan 0.000 0.459 17 V N 0.404 120.215 119.914 -0.172 0.000 3.226 17 V HA 0.554 4.678 4.120 0.006 0.000 0.304 17 V C -1.228 174.664 176.094 -0.338 0.000 1.336 17 V CA -1.097 61.025 62.300 -0.297 0.000 1.066 17 V CB 1.768 33.360 31.823 -0.385 0.000 1.087 17 V HN 0.772 nan 8.190 nan 0.000 0.451 18 D N 0.424 120.716 120.400 -0.179 0.000 2.435 18 D HA 0.306 4.950 4.640 0.006 0.000 0.230 18 D C 0.671 176.944 176.300 -0.045 0.000 1.215 18 D CA -0.113 53.861 54.000 -0.043 0.000 0.947 18 D CB 0.107 40.893 40.800 -0.024 0.000 1.048 18 D HN 0.469 nan 8.370 nan 0.000 0.512 19 F N 3.160 123.208 119.950 0.163 0.000 2.069 19 F HA -0.092 4.439 4.527 0.006 0.000 0.298 19 F C -0.480 175.389 175.800 0.115 0.000 1.113 19 F CA 0.977 59.082 58.000 0.175 0.000 1.214 19 F CB -1.492 37.649 39.000 0.236 0.000 0.978 19 F HN 0.385 nan 8.300 nan 0.000 0.474 20 P HA -0.223 nan 4.420 nan 0.000 0.215 20 P C 1.496 178.853 177.300 0.095 0.000 1.157 20 P CA 2.372 65.568 63.100 0.161 0.000 0.874 20 P CB -0.220 31.556 31.700 0.128 0.000 0.790 21 A N -0.470 122.386 122.820 0.059 0.000 1.877 21 A HA -0.204 4.120 4.320 0.006 0.000 0.216 21 A C 2.316 179.881 177.584 -0.032 0.000 1.186 21 A CA 2.783 54.817 52.037 -0.004 0.000 0.620 21 A CB -2.057 16.920 19.000 -0.037 0.000 0.822 21 A HN 0.351 nan 8.150 nan 0.000 0.443 22 T N -2.092 112.453 114.554 -0.015 0.000 2.867 22 T HA 0.074 4.427 4.350 0.006 0.000 0.268 22 T C 1.915 176.671 174.700 0.092 0.000 1.057 22 T CA 1.668 63.765 62.100 -0.005 0.000 1.136 22 T CB -0.578 68.330 68.868 0.067 0.000 0.874 22 T HN 0.577 nan 8.240 nan 0.000 0.466 23 A N 2.271 125.162 122.820 0.119 0.000 1.877 23 A HA -0.069 4.255 4.320 0.006 0.000 0.216 23 A C 2.450 180.095 177.584 0.101 0.000 1.186 23 A CA 1.756 53.870 52.037 0.128 0.000 0.620 23 A CB -0.657 18.417 19.000 0.124 0.000 0.822 23 A HN 0.592 nan 8.150 nan 0.000 0.443 24 K N -0.893 119.545 120.400 0.063 0.000 2.063 24 K HA -0.153 4.170 4.320 0.006 0.000 0.208 24 K C 2.410 179.034 176.600 0.041 0.000 1.048 24 K CA 1.508 57.821 56.287 0.043 0.000 0.928 24 K CB -0.197 32.312 32.500 0.015 0.000 0.713 24 K HN 0.405 nan 8.250 nan 0.000 0.442 25 R N 0.991 121.491 120.500 -0.001 0.000 2.073 25 R HA -0.103 4.241 4.340 0.006 0.000 0.234 25 R C 2.265 178.667 176.300 0.170 0.000 1.134 25 R CA 1.410 57.489 56.100 -0.034 0.000 0.952 25 R CB -0.240 29.855 30.300 -0.340 0.000 0.850 25 R HN 0.170 nan 8.270 nan 0.000 0.433 26 I N 0.281 121.012 120.570 0.269 0.000 2.226 26 I HA -0.254 3.920 4.170 0.006 0.000 0.245 26 I C 2.515 178.836 176.117 0.341 0.000 1.100 26 I CA 1.304 62.842 61.300 0.396 0.000 1.374 26 I CB -0.312 37.857 38.000 0.281 0.000 1.057 26 I HN 0.266 nan 8.210 nan 0.000 0.413 27 A N 0.765 123.710 122.820 0.208 0.000 1.930 27 A HA -0.107 4.217 4.320 0.006 0.000 0.217 27 A C 2.433 180.086 177.584 0.114 0.000 1.175 27 A CA 1.708 53.836 52.037 0.153 0.000 0.627 27 A CB -1.414 17.647 19.000 0.101 0.000 0.815 27 A HN 0.460 nan 8.150 nan 0.000 0.443 28 G N -0.020 108.842 108.800 0.103 0.000 2.469 28 G HA2 -0.195 3.768 3.960 0.006 0.000 0.220 28 G HA3 -0.195 3.768 3.960 0.006 0.000 0.220 28 G C 1.438 176.378 174.900 0.066 0.000 1.136 28 G CA 1.123 46.263 45.100 0.067 0.000 0.759 28 G HN 0.470 nan 8.290 nan 0.000 0.562 29 L N -0.167 121.129 121.223 0.121 0.000 2.395 29 L HA 0.236 4.580 4.340 0.006 0.000 0.218 29 L C 2.171 178.974 176.870 -0.111 0.000 1.130 29 L CA 0.656 55.532 54.840 0.060 0.000 0.826 29 L CB -0.019 42.165 42.059 0.209 0.000 0.941 29 L HN 0.428 nan 8.230 nan 0.000 0.451 30 G N -1.091 107.674 108.800 -0.059 0.000 2.184 30 G HA2 -0.232 3.732 3.960 0.006 0.000 0.206 30 G HA3 -0.232 3.732 3.960 0.006 0.000 0.206 30 G C 0.113 174.924 174.900 -0.148 0.000 0.995 30 G CA -0.671 44.352 45.100 -0.129 0.000 0.651 30 G HN 0.085 nan 8.290 nan 0.000 0.511 31 F N 1.716 121.681 119.950 0.025 0.000 2.450 31 F HA 0.368 4.899 4.527 0.006 0.000 0.339 31 F C 1.511 177.330 175.800 0.031 0.000 1.146 31 F CA 0.352 58.366 58.000 0.024 0.000 1.267 31 F CB 0.624 39.641 39.000 0.027 0.000 1.178 31 F HN -0.012 nan 8.300 nan 0.000 0.585 32 D N 0.879 121.420 120.400 0.235 0.000 2.346 32 D HA 0.097 4.740 4.640 0.006 0.000 0.206 32 D C 0.029 176.410 176.300 0.136 0.000 1.001 32 D CA 0.655 54.739 54.000 0.140 0.000 0.871 32 D CB 0.587 41.448 40.800 0.102 0.000 0.943 32 D HN 0.159 nan 8.370 nan 0.000 0.518 33 L N 0.137 121.461 121.223 0.169 0.000 2.424 33 L HA 0.509 4.853 4.340 0.006 0.000 0.258 33 L C -1.728 175.188 176.870 0.077 0.000 0.995 33 L CA -0.780 54.128 54.840 0.113 0.000 0.821 33 L CB 2.829 44.958 42.059 0.117 0.000 1.383 33 L HN -0.201 nan 8.230 nan 0.000 0.410 34 M N 2.975 122.605 119.600 0.051 0.000 2.327 34 M HA 0.498 4.982 4.480 0.006 0.000 0.298 34 M C -1.570 174.741 176.300 0.017 0.000 1.065 34 M CA -0.310 55.007 55.300 0.027 0.000 0.916 34 M CB 1.717 34.349 32.600 0.054 0.000 1.630 34 M HN 0.729 nan 8.290 nan 0.000 0.442 35 E N 5.744 125.966 120.200 0.038 0.000 2.151 35 E HA 0.478 4.832 4.350 0.006 0.000 0.275 35 E C -1.442 175.065 176.600 -0.155 0.000 0.936 35 E CA -0.807 55.621 56.400 0.047 0.000 0.777 35 E CB 1.296 31.189 29.700 0.322 0.000 1.108 35 E HN 0.697 nan 8.360 nan 0.000 0.401 36 I N 1.289 121.678 120.570 -0.303 0.000 2.608 36 I HA 0.434 4.608 4.170 0.006 0.000 0.295 36 I C -0.348 175.468 176.117 -0.502 0.000 1.049 36 I CA -0.830 60.015 61.300 -0.759 0.000 1.063 36 I CB 1.115 38.659 38.000 -0.759 0.000 1.248 36 I HN 0.430 nan 8.210 nan 0.000 0.424 37 S N 4.622 120.017 115.700 -0.508 0.000 2.580 37 S HA 0.466 4.940 4.470 0.006 0.000 0.274 37 S C 0.754 175.321 174.600 -0.056 0.000 1.329 37 S CA -0.500 57.669 58.200 -0.052 0.000 1.036 37 S CB 0.579 63.911 63.200 0.220 0.000 0.919 37 S HN 0.674 nan 8.310 nan 0.000 0.515 38 L N 4.221 125.475 121.223 0.051 0.000 2.607 38 L HA 0.252 4.596 4.340 0.006 0.000 0.228 38 L C 2.432 179.452 176.870 0.249 0.000 1.123 38 L CA 0.270 55.195 54.840 0.142 0.000 0.890 38 L CB -0.814 41.301 42.059 0.093 0.000 1.103 38 L HN 0.943 nan 8.230 nan 0.000 0.468 39 G N 0.488 109.413 108.800 0.209 0.000 2.553 39 G HA2 -0.260 3.704 3.960 0.006 0.000 0.218 39 G HA3 -0.260 3.704 3.960 0.006 0.000 0.218 39 G C 1.477 176.550 174.900 0.289 0.000 1.195 39 G CA 0.780 46.016 45.100 0.226 0.000 0.779 39 G HN 0.288 nan 8.290 nan 0.000 0.577 40 E N -0.412 119.988 120.200 0.334 0.000 2.102 40 E HA 0.050 4.404 4.350 0.006 0.000 0.190 40 E C 2.145 178.934 176.600 0.315 0.000 0.971 40 E CA -0.027 56.583 56.400 0.350 0.000 0.821 40 E CB -0.382 29.592 29.700 0.456 0.000 0.777 40 E HN 0.419 nan 8.360 nan 0.000 0.460 41 F N 2.151 122.199 119.950 0.164 0.000 2.120 41 F HA -0.296 4.235 4.527 0.006 0.000 0.300 41 F C 2.471 178.241 175.800 -0.050 0.000 1.095 41 F CA 2.113 60.047 58.000 -0.109 0.000 1.249 41 F CB -0.258 38.493 39.000 -0.416 0.000 0.995 41 F HN 0.137 nan 8.300 nan 0.000 0.480 42 H N 0.475 119.593 119.070 0.081 0.000 2.422 42 H HA -0.162 4.398 4.556 0.006 0.000 0.298 42 H C 1.790 177.072 175.328 -0.076 0.000 1.098 42 H CA 2.250 58.297 56.048 -0.001 0.000 1.315 42 H CB -0.543 29.274 29.762 0.091 0.000 1.382 42 H HN 0.247 nan 8.280 nan 0.000 0.523 43 N N 0.184 118.804 118.700 -0.132 0.000 2.494 43 N HA -0.046 4.698 4.740 0.006 0.000 0.182 43 N C 0.036 175.427 175.510 -0.199 0.000 1.076 43 N CA 0.060 53.008 53.050 -0.170 0.000 0.908 43 N CB -0.027 38.458 38.487 -0.002 0.000 0.967 43 N HN 0.211 nan 8.380 nan 0.000 0.449 44 L N 1.604 122.657 121.223 -0.283 0.000 2.482 44 L HA -0.016 4.328 4.340 0.006 0.000 0.273 44 L C 1.232 177.937 176.870 -0.275 0.000 1.228 44 L CA -0.086 54.580 54.840 -0.290 0.000 0.827 44 L CB 0.179 41.942 42.059 -0.492 0.000 1.099 44 L HN 0.123 nan 8.230 nan 0.000 0.494 45 S N 0.640 116.229 115.700 -0.185 0.000 2.580 45 S HA -0.023 4.451 4.470 0.006 0.000 0.266 45 S C 0.804 175.300 174.600 -0.174 0.000 1.354 45 S CA 0.040 58.154 58.200 -0.144 0.000 1.008 45 S CB 0.300 63.447 63.200 -0.089 0.000 0.898 45 S HN 0.665 nan 8.310 nan 0.000 0.555 46 D N 0.829 121.152 120.400 -0.128 0.000 2.312 46 D HA 0.101 4.745 4.640 0.006 0.000 0.211 46 D C 1.877 178.125 176.300 -0.087 0.000 0.964 46 D CA 1.089 55.021 54.000 -0.113 0.000 0.877 46 D CB -0.357 40.397 40.800 -0.076 0.000 0.924 46 D HN 0.665 nan 8.370 nan 0.000 0.515 47 A N 0.369 123.146 122.820 -0.072 0.000 1.897 47 A HA -0.112 4.212 4.320 0.006 0.000 0.215 47 A C 2.136 179.691 177.584 -0.048 0.000 1.181 47 A CA 0.877 52.886 52.037 -0.047 0.000 0.620 47 A CB -0.272 18.709 19.000 -0.033 0.000 0.821 47 A HN 0.009 nan 8.150 nan 0.000 0.443 48 K N 0.284 120.640 120.400 -0.074 0.000 2.026 48 K HA -0.121 4.203 4.320 0.006 0.000 0.208 48 K C 1.979 178.530 176.600 -0.081 0.000 1.048 48 K CA 1.646 57.892 56.287 -0.068 0.000 0.929 48 K CB -0.340 32.098 32.500 -0.103 0.000 0.713 48 K HN 0.505 nan 8.250 nan 0.000 0.439 49 K N 0.361 120.654 120.400 -0.178 0.000 2.009 49 K HA -0.156 4.168 4.320 0.006 0.000 0.210 49 K C 2.312 178.931 176.600 0.032 0.000 1.049 49 K CA 1.452 57.681 56.287 -0.097 0.000 0.929 49 K CB -0.166 32.236 32.500 -0.164 0.000 0.714 49 K HN -0.004 nan 8.250 nan 0.000 0.440 50 R N 1.005 121.496 120.500 -0.014 0.000 2.152 50 R HA -0.141 4.203 4.340 0.006 0.000 0.232 50 R C 2.203 178.509 176.300 0.011 0.000 1.117 50 R CA 1.339 57.435 56.100 -0.007 0.000 0.981 50 R CB 0.004 30.291 30.300 -0.021 0.000 0.870 50 R HN 0.306 nan 8.270 nan 0.000 0.451 51 E N 0.181 120.393 120.200 0.020 0.000 2.072 51 E HA -0.211 4.143 4.350 0.006 0.000 0.191 51 E C 1.795 178.431 176.600 0.060 0.000 0.985 51 E CA 1.032 57.454 56.400 0.036 0.000 0.801 51 E CB -0.019 29.705 29.700 0.040 0.000 0.750 51 E HN 0.202 nan 8.360 nan 0.000 0.452 52 L N 1.577 122.858 121.223 0.095 0.000 2.046 52 L HA -0.172 4.172 4.340 0.006 0.000 0.208 52 L C 2.285 179.190 176.870 0.059 0.000 1.077 52 L CA 1.801 56.709 54.840 0.114 0.000 0.747 52 L CB -0.443 41.721 42.059 0.174 0.000 0.896 52 L HN -0.027 nan 8.230 nan 0.000 0.432 53 K N -0.035 120.388 120.400 0.037 0.000 2.026 53 K HA -0.110 4.213 4.320 0.006 0.000 0.208 53 K C 2.027 178.628 176.600 0.002 0.000 1.048 53 K CA 1.490 57.778 56.287 0.001 0.000 0.929 53 K CB -0.516 31.972 32.500 -0.020 0.000 0.713 53 K HN 0.496 nan 8.250 nan 0.000 0.439 54 A N 0.696 123.522 122.820 0.009 0.000 1.845 54 A HA -0.140 4.184 4.320 0.006 0.000 0.215 54 A C 2.475 180.070 177.584 0.017 0.000 1.195 54 A CA 1.979 54.021 52.037 0.008 0.000 0.616 54 A CB -0.915 18.091 19.000 0.010 0.000 0.832 54 A HN 0.108 nan 8.150 nan 0.000 0.443 55 V N -0.034 119.898 119.914 0.029 0.000 2.282 55 V HA -0.318 3.806 4.120 0.006 0.000 0.249 55 V C 3.082 179.197 176.094 0.035 0.000 1.057 55 V CA 2.258 64.580 62.300 0.037 0.000 1.032 55 V CB -1.329 30.527 31.823 0.055 0.000 0.645 55 V HN 0.655 nan 8.190 nan 0.000 0.447 56 A N -0.230 122.611 122.820 0.035 0.000 1.877 56 A HA -0.268 4.056 4.320 0.006 0.000 0.216 56 A C 2.009 179.606 177.584 0.021 0.000 1.186 56 A CA 2.111 54.167 52.037 0.031 0.000 0.620 56 A CB -0.727 18.284 19.000 0.019 0.000 0.822 56 A HN 0.554 nan 8.150 nan 0.000 0.443 57 D N -0.086 120.320 120.400 0.011 0.000 2.104 57 D HA -0.167 4.477 4.640 0.006 0.000 0.194 57 D C 1.666 177.973 176.300 0.011 0.000 0.994 57 D CA 1.465 55.468 54.000 0.006 0.000 0.830 57 D CB -0.486 40.312 40.800 -0.003 0.000 0.959 57 D HN 0.534 nan 8.370 nan 0.000 0.452 58 D N -0.047 120.361 120.400 0.013 0.000 2.221 58 D HA -0.150 4.494 4.640 0.006 0.000 0.204 58 D C 1.598 177.908 176.300 0.018 0.000 0.982 58 D CA 0.523 54.531 54.000 0.014 0.000 0.857 58 D CB 0.169 40.978 40.800 0.015 0.000 0.934 58 D HN 0.074 nan 8.370 nan 0.000 0.475 59 L N -0.388 120.849 121.223 0.024 0.000 2.477 59 L HA 0.227 4.571 4.340 0.006 0.000 0.220 59 L C 2.109 178.997 176.870 0.030 0.000 1.106 59 L CA 1.085 55.943 54.840 0.030 0.000 0.851 59 L CB -0.441 41.643 42.059 0.042 0.000 0.994 59 L HN 0.270 nan 8.230 nan 0.000 0.462 60 G N -0.288 108.527 108.800 0.025 0.000 2.176 60 G HA2 -0.277 3.687 3.960 0.006 0.000 0.253 60 G HA3 -0.277 3.687 3.960 0.006 0.000 0.253 60 G C 0.208 175.128 174.900 0.033 0.000 0.979 60 G CA 0.337 45.452 45.100 0.024 0.000 0.641 60 G HN 0.271 nan 8.290 nan 0.000 0.530 61 L N 2.376 123.624 121.223 0.041 0.000 2.331 61 L HA 0.713 5.056 4.340 0.006 0.000 0.278 61 L C 0.512 177.404 176.870 0.037 0.000 1.106 61 L CA 0.139 55.011 54.840 0.053 0.000 0.824 61 L CB 1.073 43.172 42.059 0.068 0.000 1.142 61 L HN 0.108 nan 8.230 nan 0.000 0.443 62 T N 4.375 118.953 114.554 0.040 0.000 2.875 62 T HA 0.578 4.932 4.350 0.006 0.000 0.284 62 T C -0.614 174.093 174.700 0.012 0.000 0.995 62 T CA -0.428 61.685 62.100 0.021 0.000 1.060 62 T CB 1.406 70.290 68.868 0.027 0.000 0.967 62 T HN 0.392 nan 8.240 nan 0.000 0.476 63 V N 4.784 124.685 119.914 -0.021 0.000 2.409 63 V HA 0.556 4.680 4.120 0.006 0.000 0.291 63 V C -0.038 176.012 176.094 -0.073 0.000 1.020 63 V CA -0.878 61.389 62.300 -0.054 0.000 0.848 63 V CB 1.115 32.879 31.823 -0.098 0.000 0.990 63 V HN 0.939 nan 8.190 nan 0.000 0.430 64 M N 3.955 123.515 119.600 -0.067 0.000 2.664 64 M HA 0.858 5.342 4.480 0.006 0.000 0.314 64 M C -0.900 175.344 176.300 -0.093 0.000 1.200 64 M CA -0.196 55.059 55.300 -0.075 0.000 0.916 64 M CB 2.061 34.615 32.600 -0.078 0.000 1.717 64 M HN 0.467 nan 8.290 nan 0.000 0.470 65 C N 0.553 119.814 119.300 -0.065 0.000 2.564 65 C HA 0.987 5.450 4.460 0.006 0.000 0.381 65 C C 0.072 175.066 174.990 0.006 0.000 1.297 65 C CA -0.487 58.510 59.018 -0.036 0.000 1.846 65 C CB 1.418 29.159 27.740 0.000 0.000 2.198 65 C HN 1.196 nan 8.230 nan 0.000 0.507 66 C N 0.436 119.749 119.300 0.021 0.000 3.306 66 C HA 0.889 5.352 4.460 0.006 0.000 0.335 66 C C -1.318 173.645 174.990 -0.046 0.000 1.382 66 C CA -0.547 58.419 59.018 -0.087 0.000 1.254 66 C CB 0.276 28.064 27.740 0.079 0.000 1.555 66 C HN 1.088 nan 8.230 nan 0.000 0.463 67 I N 0.199 120.656 120.570 -0.188 0.000 2.947 67 I HA 0.639 4.813 4.170 0.006 0.000 0.301 67 I C -0.557 175.459 176.117 -0.168 0.000 1.453 67 I CA -0.159 61.090 61.300 -0.086 0.000 0.984 67 I CB 2.285 40.317 38.000 0.053 0.000 1.333 67 I HN 1.288 nan 8.210 nan 0.000 0.475 68 G N 6.697 115.460 108.800 -0.061 0.000 3.114 68 G HA2 0.456 4.420 3.960 0.006 0.000 0.320 68 G HA3 0.456 4.420 3.960 0.006 0.000 0.320 68 G C -0.675 174.311 174.900 0.144 0.000 1.453 68 G CA -0.406 44.703 45.100 0.015 0.000 1.084 68 G HN 0.503 nan 8.290 nan 0.000 0.516 69 L N 1.926 123.199 121.223 0.084 0.000 2.678 69 L HA -0.038 4.305 4.340 0.006 0.000 0.285 69 L C 1.051 178.013 176.870 0.153 0.000 1.233 69 L CA 0.541 55.478 54.840 0.161 0.000 0.920 69 L CB 0.241 42.354 42.059 0.090 0.000 1.176 69 L HN 0.371 nan 8.230 nan 0.000 0.495 70 K N 1.695 122.181 120.400 0.143 0.000 2.149 70 K HA 0.036 4.360 4.320 0.006 0.000 0.245 70 K C 1.136 177.723 176.600 -0.022 0.000 1.024 70 K CA -0.344 55.950 56.287 0.012 0.000 0.899 70 K CB 0.712 33.152 32.500 -0.099 0.000 1.038 70 K HN 0.524 nan 8.250 nan 0.000 0.496 71 S N 1.108 116.776 115.700 -0.054 0.000 2.419 71 S HA -0.155 4.319 4.470 0.006 0.000 0.235 71 S C 1.565 176.124 174.600 -0.069 0.000 1.019 71 S CA 1.722 59.906 58.200 -0.028 0.000 0.982 71 S CB -0.175 63.007 63.200 -0.030 0.000 0.789 71 S HN 0.664 nan 8.310 nan 0.000 0.490 72 E N -1.030 119.026 120.200 -0.241 0.000 2.418 72 E HA -0.109 4.245 4.350 0.006 0.000 0.197 72 E C 0.493 176.920 176.600 -0.287 0.000 1.026 72 E CA 0.816 57.013 56.400 -0.339 0.000 0.862 72 E CB -0.278 29.083 29.700 -0.565 0.000 0.799 72 E HN 0.780 nan 8.360 nan 0.000 0.518 73 Y N 0.913 121.230 120.300 0.030 0.000 2.636 73 Y HA 0.166 4.720 4.550 0.006 0.000 0.260 73 Y C 0.238 176.294 175.900 0.260 0.000 1.177 73 Y CA -1.092 57.080 58.100 0.120 0.000 1.209 73 Y CB 0.583 39.076 38.460 0.055 0.000 1.166 73 Y HN -0.064 nan 8.280 nan 0.000 0.531 74 D N 0.915 121.497 120.400 0.304 0.000 2.433 74 D HA -0.129 4.515 4.640 0.006 0.000 0.274 74 D C 0.776 177.323 176.300 0.413 0.000 1.344 74 D CA 0.597 54.781 54.000 0.307 0.000 0.989 74 D CB 0.048 40.981 40.800 0.222 0.000 1.116 74 D HN 0.149 nan 8.370 nan 0.000 0.533 75 F N 2.538 122.595 119.950 0.177 0.000 2.250 75 F HA -0.121 4.410 4.527 0.007 0.000 0.301 75 F C 2.365 178.270 175.800 0.176 0.000 1.077 75 F CA 1.131 59.243 58.000 0.187 0.000 1.348 75 F CB -0.390 38.747 39.000 0.230 0.000 1.040 75 F HN 0.530 nan 8.300 nan 0.000 0.509 76 A N -1.514 121.529 122.820 0.371 0.000 2.308 76 A HA 0.167 4.491 4.320 0.006 0.000 0.217 76 A C 1.212 178.966 177.584 0.282 0.000 1.216 76 A CA 0.126 52.346 52.037 0.304 0.000 0.864 76 A CB -0.501 18.684 19.000 0.309 0.000 0.902 76 A HN 0.095 nan 8.150 nan 0.000 0.499 77 S N 1.287 117.138 115.700 0.251 0.000 2.549 77 S HA 0.201 4.675 4.470 0.006 0.000 0.286 77 S C -0.928 173.723 174.600 0.085 0.000 1.314 77 S CA -0.858 57.466 58.200 0.206 0.000 1.062 77 S CB 0.764 64.071 63.200 0.178 0.000 0.865 77 S HN 0.328 nan 8.310 nan 0.000 0.498 78 P HA -0.057 nan 4.420 nan 0.000 0.223 78 P C 0.110 177.408 177.300 -0.003 0.000 1.151 78 P CA 0.448 63.517 63.100 -0.052 0.000 0.787 78 P CB -0.116 31.526 31.700 -0.097 0.000 0.788 79 D N 0.884 121.305 120.400 0.034 0.000 2.346 79 D HA -0.021 4.623 4.640 0.006 0.000 0.260 79 D C 1.274 177.593 176.300 0.032 0.000 1.252 79 D CA 0.031 54.051 54.000 0.034 0.000 0.895 79 D CB 0.996 41.825 40.800 0.048 0.000 1.097 79 D HN -0.245 nan 8.370 nan 0.000 0.489 80 K N 2.153 122.563 120.400 0.017 0.000 2.103 80 K HA -0.139 4.184 4.320 0.006 0.000 0.207 80 K C 1.820 178.434 176.600 0.024 0.000 1.048 80 K CA 1.227 57.520 56.287 0.011 0.000 0.930 80 K CB -0.290 32.211 32.500 0.002 0.000 0.716 80 K HN 0.232 nan 8.250 nan 0.000 0.444 81 S N -0.579 115.140 115.700 0.031 0.000 2.365 81 S HA -0.138 4.336 4.470 0.006 0.000 0.225 81 S C 1.825 176.463 174.600 0.065 0.000 1.039 81 S CA 1.504 59.729 58.200 0.042 0.000 1.033 81 S CB -0.323 62.899 63.200 0.037 0.000 0.887 81 S HN 0.172 nan 8.310 nan 0.000 0.447 82 V N 1.455 121.412 119.914 0.071 0.000 2.295 82 V HA -0.157 3.967 4.120 0.006 0.000 0.246 82 V C 2.433 178.612 176.094 0.141 0.000 1.049 82 V CA 1.753 64.116 62.300 0.105 0.000 1.024 82 V CB -0.587 31.296 31.823 0.100 0.000 0.648 82 V HN 0.377 nan 8.190 nan 0.000 0.447 83 R N -0.161 120.394 120.500 0.091 0.000 2.096 83 R HA -0.158 4.185 4.340 0.006 0.000 0.235 83 R C 2.047 178.345 176.300 -0.005 0.000 1.127 83 R CA 1.674 57.796 56.100 0.036 0.000 0.968 83 R CB -0.372 29.919 30.300 -0.016 0.000 0.861 83 R HN 0.518 nan 8.270 nan 0.000 0.440 84 D N 0.235 120.650 120.400 0.024 0.000 2.144 84 D HA -0.074 4.570 4.640 0.006 0.000 0.200 84 D C 1.724 178.069 176.300 0.077 0.000 0.978 84 D CA 1.329 55.342 54.000 0.022 0.000 0.833 84 D CB -0.119 40.696 40.800 0.025 0.000 0.961 84 D HN 0.234 nan 8.370 nan 0.000 0.470 85 A N 0.612 123.518 122.820 0.142 0.000 1.897 85 A HA 0.054 4.378 4.320 0.006 0.000 0.215 85 A C 2.354 180.124 177.584 0.311 0.000 1.181 85 A CA 1.846 54.026 52.037 0.239 0.000 0.620 85 A CB -1.014 18.159 19.000 0.288 0.000 0.821 85 A HN 0.283 nan 8.150 nan 0.000 0.443 86 G N -0.201 108.822 108.800 0.371 0.000 2.446 86 G HA2 -0.244 3.720 3.960 0.006 0.000 0.217 86 G HA3 -0.244 3.720 3.960 0.006 0.000 0.217 86 G C 1.774 176.919 174.900 0.408 0.000 1.168 86 G CA 2.201 47.589 45.100 0.480 0.000 0.771 86 G HN 0.670 nan 8.290 nan 0.000 0.551 87 T N -1.081 113.547 114.554 0.125 0.000 2.857 87 T HA 0.002 4.355 4.350 0.006 0.000 0.266 87 T C 2.000 176.755 174.700 0.091 0.000 1.048 87 T CA 1.469 63.596 62.100 0.045 0.000 1.139 87 T CB -0.108 68.660 68.868 -0.166 0.000 0.874 87 T HN 0.169 nan 8.240 nan 0.000 0.455 88 E N 0.501 120.747 120.200 0.076 0.000 2.150 88 E HA -0.049 4.304 4.350 0.006 0.000 0.193 88 E C 1.745 178.372 176.600 0.044 0.000 0.985 88 E CA 0.907 57.341 56.400 0.058 0.000 0.814 88 E CB -0.436 29.306 29.700 0.071 0.000 0.752 88 E HN 0.814 nan 8.360 nan 0.000 0.466 89 Y N 0.822 121.045 120.300 -0.129 0.000 2.200 89 Y HA -0.170 4.384 4.550 0.006 0.000 0.290 89 Y C 2.180 177.940 175.900 -0.234 0.000 1.137 89 Y CA 1.067 58.983 58.100 -0.308 0.000 1.163 89 Y CB -0.072 37.852 38.460 -0.893 0.000 0.988 89 Y HN -0.203 nan 8.280 nan 0.000 0.518 90 V N 1.098 120.926 119.914 -0.143 0.000 2.515 90 V HA -0.277 3.847 4.120 0.006 0.000 0.250 90 V C 2.186 178.168 176.094 -0.187 0.000 1.058 90 V CA 2.105 64.313 62.300 -0.153 0.000 1.064 90 V CB -0.532 31.483 31.823 0.320 0.000 0.675 90 V HN 0.367 nan 8.190 nan 0.000 0.461 91 K N -0.350 120.007 120.400 -0.071 0.000 2.063 91 K HA -0.220 4.103 4.320 0.006 0.000 0.208 91 K C 2.409 178.940 176.600 -0.114 0.000 1.048 91 K CA 1.427 57.681 56.287 -0.055 0.000 0.928 91 K CB -0.214 32.276 32.500 -0.017 0.000 0.713 91 K HN 0.169 nan 8.250 nan 0.000 0.442 92 R N 1.005 121.398 120.500 -0.179 0.000 2.096 92 R HA -0.004 4.340 4.340 0.006 0.000 0.235 92 R C 2.027 178.150 176.300 -0.296 0.000 1.127 92 R CA 1.043 57.042 56.100 -0.168 0.000 0.968 92 R CB -0.489 29.730 30.300 -0.135 0.000 0.861 92 R HN 0.184 nan 8.270 nan 0.000 0.440 93 L N -0.228 120.659 121.223 -0.560 0.000 2.141 93 L HA -0.113 4.231 4.340 0.006 0.000 0.209 93 L C 1.949 178.523 176.870 -0.494 0.000 1.094 93 L CA 0.909 55.391 54.840 -0.596 0.000 0.763 93 L CB -0.378 41.227 42.059 -0.758 0.000 0.908 93 L HN 0.181 nan 8.230 nan 0.000 0.437 94 L N -0.614 120.350 121.223 -0.431 0.000 2.217 94 L HA -0.172 4.172 4.340 0.006 0.000 0.211 94 L C 2.090 178.906 176.870 -0.090 0.000 1.107 94 L CA 0.689 55.367 54.840 -0.271 0.000 0.783 94 L CB -0.491 41.534 42.059 -0.056 0.000 0.919 94 L HN 0.250 nan 8.230 nan 0.000 0.442 95 D N 0.162 120.549 120.400 -0.021 0.000 2.097 95 D HA -0.173 4.470 4.640 0.006 0.000 0.197 95 D C 1.760 178.035 176.300 -0.043 0.000 0.984 95 D CA 1.178 55.201 54.000 0.039 0.000 0.826 95 D CB -0.142 40.705 40.800 0.078 0.000 0.973 95 D HN 0.246 nan 8.370 nan 0.000 0.460 96 D N 0.069 120.441 120.400 -0.046 0.000 2.097 96 D HA -0.116 4.528 4.640 0.006 0.000 0.195 96 D C 2.294 178.541 176.300 -0.089 0.000 0.989 96 D CA 0.571 54.568 54.000 -0.005 0.000 0.827 96 D CB -0.625 40.233 40.800 0.096 0.000 0.966 96 D HN 0.203 nan 8.370 nan 0.000 0.456 97 C N 0.432 119.633 119.300 -0.165 0.000 2.393 97 C HA -0.190 4.274 4.460 0.006 0.000 0.276 97 C C 2.580 177.460 174.990 -0.184 0.000 1.215 97 C CA 0.905 59.817 59.018 -0.176 0.000 1.743 97 C CB -1.256 26.362 27.740 -0.203 0.000 2.044 97 C HN 0.467 nan 8.230 nan 0.000 0.464 98 H N 0.598 119.419 119.070 -0.414 0.000 2.265 98 H HA -0.170 4.390 4.556 0.006 0.000 0.295 98 H C 2.033 177.184 175.328 -0.295 0.000 1.084 98 H CA 2.206 57.923 56.048 -0.552 0.000 1.261 98 H CB -0.798 28.298 29.762 -1.112 0.000 1.360 98 H HN 0.442 nan 8.280 nan 0.000 0.487 99 L N -0.313 120.685 121.223 -0.374 0.000 2.081 99 L HA -0.169 4.175 4.340 0.006 0.000 0.212 99 L C 1.929 178.670 176.870 -0.216 0.000 1.080 99 L CA 1.496 56.153 54.840 -0.305 0.000 0.754 99 L CB -0.186 41.795 42.059 -0.130 0.000 0.893 99 L HN 0.350 nan 8.230 nan 0.000 0.433 100 L N -0.411 120.712 121.223 -0.168 0.000 2.599 100 L HA 0.126 4.470 4.340 0.006 0.000 0.230 100 L C 1.428 178.218 176.870 -0.134 0.000 1.141 100 L CA 0.529 55.287 54.840 -0.135 0.000 0.877 100 L CB -0.429 41.535 42.059 -0.158 0.000 1.009 100 L HN 0.513 nan 8.230 nan 0.000 0.447 101 G N 0.594 109.294 108.800 -0.167 0.000 2.198 101 G HA2 -0.307 3.657 3.960 0.006 0.000 0.260 101 G HA3 -0.307 3.657 3.960 0.006 0.000 0.260 101 G C 0.431 175.286 174.900 -0.074 0.000 1.025 101 G CA 0.155 45.184 45.100 -0.119 0.000 0.769 101 G HN 0.518 nan 8.290 nan 0.000 0.507 102 A N -0.122 122.647 122.820 -0.084 0.000 2.520 102 A HA 0.608 4.932 4.320 0.006 0.000 0.245 102 A C -0.117 177.454 177.584 -0.022 0.000 1.072 102 A CA -0.041 51.961 52.037 -0.059 0.000 0.761 102 A CB 0.599 19.556 19.000 -0.072 0.000 1.004 102 A HN 0.186 nan 8.150 nan 0.000 0.499 103 P HA 0.082 nan 4.420 nan 0.000 0.220 103 P C -0.278 177.037 177.300 0.025 0.000 1.154 103 P CA 0.598 63.706 63.100 0.014 0.000 0.830 103 P CB 0.209 31.916 31.700 0.013 0.000 0.803 104 V N -0.384 119.526 119.914 -0.005 0.000 2.876 104 V HA 0.431 4.554 4.120 0.006 0.000 0.312 104 V C -1.207 174.891 176.094 0.008 0.000 1.085 104 V CA -0.760 61.533 62.300 -0.012 0.000 0.945 104 V CB 2.463 34.223 31.823 -0.106 0.000 1.017 104 V HN -0.148 nan 8.190 nan 0.000 0.428 105 F N 3.684 123.533 119.950 -0.167 0.000 2.403 105 F HA 0.871 5.403 4.527 0.007 0.000 0.355 105 F C 0.045 175.680 175.800 -0.275 0.000 1.119 105 F CA -0.611 57.245 58.000 -0.238 0.000 1.007 105 F CB 0.776 39.603 39.000 -0.287 0.000 1.194 105 F HN 0.702 nan 8.300 nan 0.000 0.443 106 A N 3.557 126.044 122.820 -0.556 0.000 2.464 106 A HA 1.001 5.325 4.320 0.006 0.000 0.268 106 A C 0.407 177.670 177.584 -0.534 0.000 1.244 106 A CA -0.344 51.398 52.037 -0.491 0.000 0.871 106 A CB 0.522 19.375 19.000 -0.244 0.000 1.400 106 A HN 1.982 nan 8.150 nan 0.000 0.455 107 G N -1.754 106.839 108.800 -0.344 0.000 2.508 107 G HA2 -0.019 3.944 3.960 0.006 0.000 0.220 107 G HA3 -0.019 3.944 3.960 0.006 0.000 0.220 107 G C -0.438 174.253 174.900 -0.349 0.000 1.287 107 G CA -0.178 44.719 45.100 -0.339 0.000 0.916 107 G HN 1.270 nan 8.290 nan 0.000 0.574 108 L N 2.161 123.132 121.223 -0.420 0.000 2.399 108 L HA 0.330 4.673 4.340 0.006 0.000 0.257 108 L C 2.015 178.595 176.870 -0.484 0.000 1.236 108 L CA 0.478 55.015 54.840 -0.504 0.000 1.144 108 L CB 0.167 41.935 42.059 -0.485 0.000 1.379 108 L HN 0.823 nan 8.230 nan 0.000 0.414 109 T N -3.112 111.204 114.554 -0.397 0.000 3.107 109 T HA 0.006 4.360 4.350 0.006 0.000 0.249 109 T C 0.876 175.421 174.700 -0.258 0.000 1.096 109 T CA 0.034 61.909 62.100 -0.376 0.000 1.012 109 T CB -0.181 68.312 68.868 -0.625 0.000 0.977 109 T HN 0.461 nan 8.240 nan 0.000 0.527 110 F N 0.480 120.225 119.950 -0.341 0.000 2.746 110 F HA 0.644 5.175 4.527 0.006 0.000 0.320 110 F C 0.266 175.978 175.800 -0.147 0.000 1.097 110 F CA -2.063 55.774 58.000 -0.272 0.000 1.195 110 F CB -0.403 38.534 39.000 -0.105 0.000 1.056 110 F HN 0.423 nan 8.300 nan 0.000 0.562 111 C N -0.297 118.556 119.300 -0.745 0.000 3.320 111 C HA 0.892 5.356 4.460 0.006 0.000 0.335 111 C C -0.060 174.789 174.990 -0.234 0.000 1.430 111 C CA -0.964 57.808 59.018 -0.410 0.000 1.271 111 C CB 0.960 28.346 27.740 -0.589 0.000 1.609 111 C HN 0.626 nan 8.230 nan 0.000 0.457 112 A N 0.036 122.832 122.820 -0.040 0.000 2.354 112 A HA 0.694 5.018 4.320 0.006 0.000 0.269 112 A C -1.116 176.543 177.584 0.124 0.000 1.109 112 A CA 0.031 52.105 52.037 0.062 0.000 0.800 112 A CB 0.257 19.320 19.000 0.105 0.000 1.045 112 A HN 1.563 nan 8.150 nan 0.000 0.489 113 W N 4.639 125.901 121.300 -0.063 0.000 2.957 113 W HA 0.606 5.269 4.660 0.005 0.000 0.336 113 W C -2.579 173.937 176.519 -0.005 0.000 1.087 113 W CA -1.717 55.602 57.345 -0.044 0.000 1.235 113 W CB 1.676 31.083 29.460 -0.089 0.000 1.399 113 W HN 0.581 nan 8.180 nan 0.000 0.480 114 P HA 0.382 nan 4.420 nan 0.000 0.282 114 P C -1.750 175.466 177.300 -0.140 0.000 1.259 114 P CA -0.316 62.409 63.100 -0.626 0.000 0.826 114 P CB 2.467 33.725 31.700 -0.737 0.000 1.064 115 Q N 0.029 119.853 119.800 0.040 0.000 2.426 115 Q HA 0.445 4.788 4.340 0.006 0.000 0.278 115 Q C -1.635 174.473 176.000 0.180 0.000 1.007 115 Q CA -0.490 55.388 55.803 0.124 0.000 0.850 115 Q CB 1.867 30.736 28.738 0.219 0.000 1.427 115 Q HN 0.423 nan 8.270 nan 0.000 0.391 116 S N 3.069 118.767 115.700 -0.004 0.000 2.532 116 S HA 0.664 5.138 4.470 0.006 0.000 0.301 116 S C -2.603 171.604 174.600 -0.656 0.000 1.083 116 S CA -1.069 56.985 58.200 -0.243 0.000 1.025 116 S CB 1.647 64.746 63.200 -0.168 0.000 1.056 116 S HN 0.510 nan 8.310 nan 0.000 0.494 117 P HA 0.249 nan 4.420 nan 0.000 0.269 117 P C -2.719 174.108 177.300 -0.788 0.000 1.215 117 P CA -1.170 60.847 63.100 -1.805 0.000 0.780 117 P CB -0.865 29.511 31.700 -2.206 0.000 0.898 118 P HA 0.085 nan 4.420 nan 0.000 0.268 118 P C 1.480 178.644 177.300 -0.226 0.000 1.208 118 P CA -0.017 62.927 63.100 -0.260 0.000 0.777 118 P CB 0.290 31.927 31.700 -0.105 0.000 0.875 119 L N 0.885 122.028 121.223 -0.135 0.000 2.051 119 L HA -0.199 4.144 4.340 0.006 0.000 0.214 119 L C 0.737 177.559 176.870 -0.081 0.000 1.076 119 L CA 1.656 56.435 54.840 -0.102 0.000 0.758 119 L CB -0.476 41.546 42.059 -0.061 0.000 0.890 119 L HN 0.442 nan 8.230 nan 0.000 0.433 120 D N -0.270 120.100 120.400 -0.050 0.000 2.895 120 D HA 0.110 4.754 4.640 0.006 0.000 0.258 120 D C 0.240 176.538 176.300 -0.003 0.000 1.311 120 D CA 0.059 54.047 54.000 -0.020 0.000 0.843 120 D CB 0.532 41.335 40.800 0.005 0.000 1.055 120 D HN 0.093 nan 8.370 nan 0.000 0.486 121 M N 2.090 121.657 119.600 -0.055 0.000 2.069 121 M HA 0.108 4.591 4.480 0.006 0.000 0.349 121 M C 0.972 177.266 176.300 -0.011 0.000 1.194 121 M CA -0.163 55.117 55.300 -0.034 0.000 1.081 121 M CB 1.107 33.565 32.600 -0.237 0.000 1.500 121 M HN -0.029 nan 8.290 nan 0.000 0.438 122 K N 3.083 123.516 120.400 0.055 0.000 2.108 122 K HA 0.129 4.452 4.320 0.006 0.000 0.204 122 K C 0.057 176.710 176.600 0.088 0.000 1.036 122 K CA 0.157 56.475 56.287 0.051 0.000 0.965 122 K CB 0.014 32.544 32.500 0.051 0.000 0.804 122 K HN 0.442 nan 8.250 nan 0.000 0.454 123 D N 1.258 121.739 120.400 0.134 0.000 2.198 123 D HA 0.075 4.719 4.640 0.006 0.000 0.245 123 D C 0.304 176.774 176.300 0.283 0.000 1.079 123 D CA -0.576 53.524 54.000 0.167 0.000 0.854 123 D CB 1.728 42.609 40.800 0.135 0.000 1.148 123 D HN 0.353 nan 8.370 nan 0.000 0.456 124 K N 3.657 124.230 120.400 0.289 0.000 2.348 124 K HA 0.047 4.371 4.320 0.006 0.000 0.194 124 K C 1.455 178.262 176.600 0.344 0.000 1.052 124 K CA -0.152 56.389 56.287 0.422 0.000 1.004 124 K CB 0.174 32.920 32.500 0.411 0.000 0.873 124 K HN 0.303 nan 8.250 nan 0.000 0.523 125 R N 0.679 121.306 120.500 0.212 0.000 2.170 125 R HA -0.053 4.290 4.340 0.006 0.000 0.242 125 R C -1.016 175.362 176.300 0.130 0.000 1.145 125 R CA 0.730 56.913 56.100 0.138 0.000 0.984 125 R CB -1.810 28.539 30.300 0.082 0.000 0.869 125 R HN 0.262 nan 8.270 nan 0.000 0.455 126 P HA -0.127 nan 4.420 nan 0.000 0.216 126 P C 0.756 178.066 177.300 0.018 0.000 1.153 126 P CA 1.244 64.368 63.100 0.040 0.000 0.848 126 P CB -0.129 31.569 31.700 -0.004 0.000 0.787 127 Y N -1.241 119.128 120.300 0.116 0.000 2.184 127 Y HA -0.119 4.435 4.550 0.008 0.000 0.290 127 Y C 2.394 178.332 175.900 0.064 0.000 1.129 127 Y CA 0.810 58.977 58.100 0.111 0.000 1.144 127 Y CB -1.486 37.074 38.460 0.168 0.000 0.995 127 Y HN -0.282 nan 8.280 nan 0.000 0.513 128 V N 0.186 120.223 119.914 0.205 0.000 2.392 128 V HA -0.300 3.824 4.120 0.006 0.000 0.249 128 V C 1.512 177.636 176.094 0.051 0.000 1.059 128 V CA 2.255 64.652 62.300 0.162 0.000 1.051 128 V CB -0.569 31.331 31.823 0.128 0.000 0.658 128 V HN 0.337 nan 8.190 nan 0.000 0.455 129 D N -0.726 119.683 120.400 0.014 0.000 2.178 129 D HA -0.089 4.555 4.640 0.006 0.000 0.202 129 D C 2.473 178.747 176.300 -0.043 0.000 0.974 129 D CA 0.825 54.790 54.000 -0.058 0.000 0.841 129 D CB -0.073 40.702 40.800 -0.041 0.000 0.953 129 D HN 0.311 nan 8.370 nan 0.000 0.478 130 R N -0.001 120.509 120.500 0.017 0.000 2.093 130 R HA 0.106 4.450 4.340 0.006 0.000 0.224 130 R C 2.155 178.513 176.300 0.097 0.000 1.101 130 R CA 0.912 57.028 56.100 0.027 0.000 0.979 130 R CB -0.095 30.223 30.300 0.030 0.000 0.877 130 R HN 0.091 nan 8.270 nan 0.000 0.441 131 A N 1.404 124.354 122.820 0.217 0.000 1.877 131 A HA -0.138 4.186 4.320 0.006 0.000 0.216 131 A C 2.119 179.923 177.584 0.368 0.000 1.186 131 A CA 1.153 53.467 52.037 0.461 0.000 0.620 131 A CB -0.458 18.949 19.000 0.677 0.000 0.822 131 A HN 0.151 nan 8.150 nan 0.000 0.443 132 I N -0.607 119.907 120.570 -0.093 0.000 2.163 132 I HA -0.264 3.910 4.170 0.006 0.000 0.243 132 I C 2.579 178.604 176.117 -0.154 0.000 1.085 132 I CA 1.903 62.928 61.300 -0.459 0.000 1.347 132 I CB -0.264 37.353 38.000 -0.638 0.000 1.044 132 I HN 0.417 nan 8.210 nan 0.000 0.408 133 E N 0.918 121.053 120.200 -0.108 0.000 2.110 133 E HA -0.165 4.189 4.350 0.006 0.000 0.193 133 E C 2.156 178.707 176.600 -0.082 0.000 0.988 133 E CA 1.673 58.021 56.400 -0.087 0.000 0.804 133 E CB -0.080 29.572 29.700 -0.079 0.000 0.745 133 E HN 0.292 nan 8.360 nan 0.000 0.458 134 S N -0.394 115.262 115.700 -0.074 0.000 2.368 134 S HA -0.149 4.324 4.470 0.006 0.000 0.225 134 S C 2.057 176.552 174.600 -0.175 0.000 1.030 134 S CA 1.196 59.225 58.200 -0.285 0.000 0.999 134 S CB -0.450 62.376 63.200 -0.624 0.000 0.844 134 S HN 0.423 nan 8.310 nan 0.000 0.459 135 V N 1.329 121.363 119.914 0.199 0.000 2.548 135 V HA -0.007 4.117 4.120 0.006 0.000 0.249 135 V C 1.961 178.039 176.094 -0.025 0.000 1.055 135 V CA 1.392 63.828 62.300 0.227 0.000 1.065 135 V CB -0.595 31.372 31.823 0.239 0.000 0.681 135 V HN 0.288 nan 8.190 nan 0.000 0.462 136 R N 0.073 120.550 120.500 -0.039 0.000 2.152 136 R HA 0.031 4.375 4.340 0.006 0.000 0.232 136 R C 2.403 178.660 176.300 -0.070 0.000 1.117 136 R CA 1.551 57.609 56.100 -0.070 0.000 0.981 136 R CB -0.293 29.961 30.300 -0.076 0.000 0.870 136 R HN 0.518 nan 8.270 nan 0.000 0.451 137 R N -0.426 120.027 120.500 -0.078 0.000 2.313 137 R HA 0.035 4.379 4.340 0.006 0.000 0.199 137 R C 1.151 177.416 176.300 -0.057 0.000 0.958 137 R CA 0.332 56.384 56.100 -0.079 0.000 1.047 137 R CB 0.534 30.768 30.300 -0.110 0.000 0.955 137 R HN 0.068 nan 8.270 nan 0.000 0.481 138 V N -0.559 119.333 119.914 -0.038 0.000 3.332 138 V HA -0.017 4.107 4.120 0.006 0.000 0.263 138 V C 1.318 177.405 176.094 -0.011 0.000 1.562 138 V CA 0.052 62.360 62.300 0.013 0.000 1.040 138 V CB 0.481 32.391 31.823 0.144 0.000 0.857 138 V HN 0.077 nan 8.190 nan 0.000 0.428 139 I N 1.495 122.006 120.570 -0.097 0.000 2.248 139 I HA -0.251 3.923 4.170 0.006 0.000 0.248 139 I C 2.300 178.400 176.117 -0.029 0.000 1.107 139 I CA 2.382 63.612 61.300 -0.116 0.000 1.373 139 I CB -0.195 37.715 38.000 -0.150 0.000 1.055 139 I HN 0.303 nan 8.210 nan 0.000 0.418 140 K N 0.103 120.477 120.400 -0.042 0.000 2.113 140 K HA -0.153 4.171 4.320 0.006 0.000 0.208 140 K C 1.851 178.408 176.600 -0.072 0.000 1.047 140 K CA 2.101 58.358 56.287 -0.050 0.000 0.928 140 K CB -0.575 31.890 32.500 -0.060 0.000 0.716 140 K HN 0.296 nan 8.250 nan 0.000 0.446 141 V N 0.774 120.643 119.914 -0.075 0.000 2.343 141 V HA -0.228 3.896 4.120 0.006 0.000 0.247 141 V C 2.397 178.425 176.094 -0.109 0.000 1.051 141 V CA 1.939 64.144 62.300 -0.158 0.000 1.036 141 V CB -0.929 30.832 31.823 -0.104 0.000 0.654 141 V HN 0.528 nan 8.190 nan 0.000 0.451 142 A N 0.892 123.752 122.820 0.067 0.000 1.898 142 A HA -0.224 4.100 4.320 0.006 0.000 0.216 142 A C 2.222 179.884 177.584 0.130 0.000 1.181 142 A CA 1.695 53.842 52.037 0.182 0.000 0.620 142 A CB -0.456 18.730 19.000 0.310 0.000 0.819 142 A HN 0.758 nan 8.150 nan 0.000 0.442 143 E N -0.289 119.950 120.200 0.065 0.000 2.110 143 E HA -0.216 4.138 4.350 0.006 0.000 0.193 143 E C 0.842 177.452 176.600 0.017 0.000 0.988 143 E CA 1.246 57.673 56.400 0.045 0.000 0.804 143 E CB -0.455 29.257 29.700 0.020 0.000 0.745 143 E HN 0.454 nan 8.360 nan 0.000 0.458 144 D N 0.192 120.561 120.400 -0.053 0.000 2.224 144 D HA -0.084 4.559 4.640 0.006 0.000 0.205 144 D C 1.356 177.630 176.300 -0.044 0.000 0.965 144 D CA 0.865 54.804 54.000 -0.103 0.000 0.852 144 D CB -0.146 40.517 40.800 -0.229 0.000 0.947 144 D HN 0.398 nan 8.370 nan 0.000 0.494 145 Y N -0.189 120.079 120.300 -0.053 0.000 2.523 145 Y HA 0.128 4.682 4.550 0.006 0.000 0.279 145 Y C 1.671 177.572 175.900 0.002 0.000 1.139 145 Y CA -0.021 58.037 58.100 -0.070 0.000 1.296 145 Y CB 0.724 39.138 38.460 -0.077 0.000 1.045 145 Y HN 0.016 nan 8.280 nan 0.000 0.538 146 G N 1.670 110.572 108.800 0.169 0.000 2.160 146 G HA2 -0.311 3.653 3.960 0.006 0.000 0.251 146 G HA3 -0.311 3.653 3.960 0.006 0.000 0.251 146 G C -0.130 174.843 174.900 0.122 0.000 1.008 146 G CA 0.139 45.311 45.100 0.120 0.000 0.724 146 G HN 0.315 nan 8.290 nan 0.000 0.514 147 I N 1.103 121.766 120.570 0.155 0.000 2.428 147 I HA 0.382 4.556 4.170 0.006 0.000 0.296 147 I C 0.601 176.818 176.117 0.166 0.000 0.985 147 I CA -1.257 60.128 61.300 0.142 0.000 1.260 147 I CB 1.200 39.289 38.000 0.148 0.000 1.389 147 I HN -0.132 nan 8.210 nan 0.000 0.484 148 I N 5.713 126.371 120.570 0.146 0.000 2.371 148 I HA 0.053 4.227 4.170 0.006 0.000 0.290 148 I C -0.395 175.852 176.117 0.218 0.000 1.028 148 I CA -0.282 61.117 61.300 0.166 0.000 1.345 148 I CB 0.238 38.312 38.000 0.124 0.000 1.407 148 I HN 0.458 nan 8.210 nan 0.000 0.501 149 Y N 6.076 126.461 120.300 0.141 0.000 2.518 149 Y HA 0.544 5.097 4.550 0.006 0.000 0.344 149 Y C 0.358 176.302 175.900 0.073 0.000 0.982 149 Y CA -0.666 57.539 58.100 0.174 0.000 1.234 149 Y CB 0.734 39.316 38.460 0.205 0.000 1.114 149 Y HN 0.660 nan 8.280 nan 0.000 0.515 150 A N 6.530 129.368 122.820 0.029 0.000 2.310 150 A HA 0.663 4.987 4.320 0.006 0.000 0.299 150 A C -1.201 176.357 177.584 -0.043 0.000 1.147 150 A CA -0.735 51.307 52.037 0.009 0.000 0.818 150 A CB 0.430 19.420 19.000 -0.016 0.000 1.096 150 A HN 0.802 nan 8.150 nan 0.000 0.495 151 L N 2.242 123.438 121.223 -0.045 0.000 2.295 151 L HA 0.365 4.709 4.340 0.006 0.000 0.281 151 L C 0.325 177.135 176.870 -0.100 0.000 1.018 151 L CA -0.243 54.524 54.840 -0.122 0.000 0.841 151 L CB 1.191 42.927 42.059 -0.538 0.000 1.218 151 L HN 0.881 nan 8.230 nan 0.000 0.424 152 E N 2.729 122.916 120.200 -0.022 0.000 2.316 152 E HA 0.274 4.628 4.350 0.006 0.000 0.275 152 E C -0.911 175.634 176.600 -0.091 0.000 1.029 152 E CA -0.622 55.709 56.400 -0.115 0.000 0.871 152 E CB 1.340 30.914 29.700 -0.209 0.000 1.022 152 E HN 0.306 nan 8.360 nan 0.000 0.418 153 V N 5.622 125.451 119.914 -0.141 0.000 2.432 153 V HA 0.207 4.330 4.120 0.006 0.000 0.271 153 V C 0.107 176.050 176.094 -0.251 0.000 1.046 153 V CA -0.365 61.851 62.300 -0.140 0.000 0.945 153 V CB 1.121 32.876 31.823 -0.113 0.000 0.992 153 V HN 0.509 nan 8.190 nan 0.000 0.471 154 V N 4.317 124.046 119.914 -0.308 0.000 3.046 154 V HA 0.446 4.570 4.120 0.006 0.000 0.316 154 V C -0.067 175.887 176.094 -0.232 0.000 1.104 154 V CA -1.145 60.765 62.300 -0.650 0.000 1.006 154 V CB 2.522 34.016 31.823 -0.548 0.000 1.058 154 V HN 1.074 nan 8.190 nan 0.000 0.440 155 N N 1.809 120.518 118.700 0.015 0.000 2.453 155 N HA 0.084 4.828 4.740 0.006 0.000 0.253 155 N C 1.077 176.608 175.510 0.035 0.000 1.252 155 N CA -0.109 53.020 53.050 0.132 0.000 0.917 155 N CB 0.255 38.927 38.487 0.308 0.000 1.117 155 N HN 0.683 nan 8.380 nan 0.000 0.442 156 R N 0.111 120.520 120.500 -0.152 0.000 2.185 156 R HA -0.203 4.141 4.340 0.006 0.000 0.247 156 R C 0.552 176.714 176.300 -0.230 0.000 1.159 156 R CA 1.629 57.574 56.100 -0.258 0.000 0.988 156 R CB -0.838 29.168 30.300 -0.490 0.000 0.871 156 R HN 0.560 nan 8.270 nan 0.000 0.458 157 F N 1.060 121.085 119.950 0.125 0.000 2.512 157 F HA 0.140 4.673 4.527 0.010 0.000 0.296 157 F C 1.878 177.764 175.800 0.144 0.000 1.110 157 F CA 0.690 58.763 58.000 0.121 0.000 1.446 157 F CB 0.051 39.127 39.000 0.126 0.000 1.092 157 F HN 0.063 nan 8.300 nan 0.000 0.554 158 E N -1.516 118.889 120.200 0.341 0.000 2.389 158 E HA 0.071 4.425 4.350 0.006 0.000 0.199 158 E C 0.769 177.552 176.600 0.305 0.000 0.978 158 E CA 0.183 56.784 56.400 0.336 0.000 0.912 158 E CB 0.567 30.592 29.700 0.541 0.000 0.907 158 E HN 0.084 nan 8.360 nan 0.000 0.494 159 Q N -1.253 118.696 119.800 0.248 0.000 2.737 159 Q HA 0.154 4.498 4.340 0.006 0.000 0.307 159 Q C -1.350 174.818 176.000 0.279 0.000 0.905 159 Q CA -0.525 55.422 55.803 0.240 0.000 0.753 159 Q CB 1.205 29.988 28.738 0.075 0.000 1.463 159 Q HN 0.290 nan 8.270 nan 0.000 0.455 160 W N 0.877 122.174 121.300 -0.005 0.000 1.526 160 W HA 0.243 4.906 4.660 0.005 0.000 0.218 160 W C -0.107 176.425 176.519 0.022 0.000 0.797 160 W CA 0.003 57.337 57.345 -0.019 0.000 0.997 160 W CB -0.421 29.009 29.460 -0.050 0.000 0.926 160 W HN 0.409 nan 8.180 nan 0.000 0.483 161 L N 1.586 122.523 121.223 -0.478 0.000 2.049 161 L HA 0.100 4.443 4.340 0.006 0.000 0.203 161 L C 0.472 177.308 176.870 -0.057 0.000 1.074 161 L CA 1.433 56.071 54.840 -0.337 0.000 0.749 161 L CB -0.340 41.580 42.059 -0.231 0.000 0.907 161 L HN -0.163 nan 8.230 nan 0.000 0.439 162 C N 0.272 119.562 119.300 -0.018 0.000 2.534 162 C HA 0.224 4.688 4.460 0.006 0.000 0.309 162 C C 1.051 176.021 174.990 -0.033 0.000 1.072 162 C CA -0.846 58.154 59.018 -0.029 0.000 1.441 162 C CB 0.035 27.703 27.740 -0.121 0.000 1.906 162 C HN 0.355 nan 8.230 nan 0.000 0.429 163 N N 1.273 119.955 118.700 -0.030 0.000 2.353 163 N HA 0.038 4.782 4.740 0.006 0.000 0.185 163 N C -0.206 175.266 175.510 -0.062 0.000 1.098 163 N CA 0.418 53.441 53.050 -0.046 0.000 0.872 163 N CB 0.376 38.840 38.487 -0.039 0.000 0.970 163 N HN 0.842 nan 8.380 nan 0.000 0.467 164 D N -1.624 118.740 120.400 -0.059 0.000 2.602 164 D HA 0.322 4.966 4.640 0.006 0.000 0.236 164 D C 0.532 176.794 176.300 -0.062 0.000 1.209 164 D CA -0.821 53.139 54.000 -0.066 0.000 0.831 164 D CB 0.747 41.508 40.800 -0.065 0.000 1.478 164 D HN -0.126 nan 8.370 nan 0.000 0.438 165 A N 1.324 124.108 122.820 -0.060 0.000 1.896 165 A HA -0.321 4.003 4.320 0.006 0.000 0.220 165 A C 1.909 179.470 177.584 -0.038 0.000 1.206 165 A CA 2.604 54.612 52.037 -0.048 0.000 0.647 165 A CB -0.913 18.067 19.000 -0.034 0.000 0.828 165 A HN 0.711 nan 8.150 nan 0.000 0.455 166 K N -0.433 119.948 120.400 -0.032 0.000 2.113 166 K HA -0.243 4.081 4.320 0.006 0.000 0.208 166 K C 1.957 178.550 176.600 -0.012 0.000 1.047 166 K CA 1.971 58.246 56.287 -0.019 0.000 0.928 166 K CB -0.194 32.295 32.500 -0.018 0.000 0.716 166 K HN 0.718 nan 8.250 nan 0.000 0.446 167 E N -0.361 119.828 120.200 -0.017 0.000 2.046 167 E HA -0.132 4.221 4.350 0.006 0.000 0.190 167 E C 2.042 178.637 176.600 -0.007 0.000 0.982 167 E CA 0.818 57.217 56.400 -0.001 0.000 0.800 167 E CB -0.099 29.599 29.700 -0.003 0.000 0.756 167 E HN 0.410 nan 8.360 nan 0.000 0.449 168 A N 1.828 124.605 122.820 -0.072 0.000 1.883 168 A HA -0.198 4.126 4.320 0.006 0.000 0.217 168 A C 2.167 179.720 177.584 -0.051 0.000 1.186 168 A CA 1.160 53.108 52.037 -0.150 0.000 0.624 168 A CB -0.549 18.340 19.000 -0.185 0.000 0.822 168 A HN 0.116 nan 8.150 nan 0.000 0.444 169 I N 0.110 120.664 120.570 -0.026 0.000 2.118 169 I HA -0.305 3.868 4.170 0.006 0.000 0.241 169 I C 2.956 179.088 176.117 0.025 0.000 1.070 169 I CA 1.689 62.989 61.300 -0.000 0.000 1.327 169 I CB -1.699 36.299 38.000 -0.003 0.000 1.034 169 I HN 0.381 nan 8.210 nan 0.000 0.405 170 A N 0.232 123.069 122.820 0.029 0.000 1.933 170 A HA -0.256 4.068 4.320 0.006 0.000 0.218 170 A C 2.303 179.914 177.584 0.045 0.000 1.175 170 A CA 1.390 53.443 52.037 0.027 0.000 0.628 170 A CB -1.025 17.988 19.000 0.021 0.000 0.814 170 A HN 0.378 nan 8.150 nan 0.000 0.444 171 F N 0.958 120.847 119.950 -0.102 0.000 2.102 171 F HA -0.080 4.452 4.527 0.007 0.000 0.298 171 F C 2.542 178.271 175.800 -0.119 0.000 1.105 171 F CA 1.289 59.212 58.000 -0.130 0.000 1.239 171 F CB -0.522 38.340 39.000 -0.231 0.000 0.991 171 F HN 0.238 nan 8.300 nan 0.000 0.474 172 A N -0.250 122.709 122.820 0.233 0.000 1.972 172 A HA -0.169 4.154 4.320 0.006 0.000 0.219 172 A C 1.964 179.571 177.584 0.038 0.000 1.169 172 A CA 1.861 53.978 52.037 0.132 0.000 0.635 172 A CB -0.931 18.113 19.000 0.073 0.000 0.810 172 A HN 0.441 nan 8.150 nan 0.000 0.446 173 D N 0.206 120.616 120.400 0.016 0.000 2.117 173 D HA -0.056 4.587 4.640 0.006 0.000 0.197 173 D C 2.212 178.489 176.300 -0.039 0.000 0.987 173 D CA 1.485 55.480 54.000 -0.008 0.000 0.829 173 D CB -0.401 40.395 40.800 -0.008 0.000 0.961 173 D HN 0.425 nan 8.370 nan 0.000 0.460 174 A N 0.555 123.329 122.820 -0.077 0.000 1.972 174 A HA -0.114 4.209 4.320 0.006 0.000 0.219 174 A C 2.478 179.983 177.584 -0.133 0.000 1.169 174 A CA 1.019 52.979 52.037 -0.127 0.000 0.635 174 A CB -0.544 18.328 19.000 -0.214 0.000 0.810 174 A HN 0.154 nan 8.150 nan 0.000 0.446 175 V N -0.116 119.724 119.914 -0.123 0.000 2.453 175 V HA -0.140 3.984 4.120 0.006 0.000 0.247 175 V C 0.871 176.932 176.094 -0.054 0.000 1.048 175 V CA 1.260 63.506 62.300 -0.091 0.000 1.049 175 V CB -1.188 30.618 31.823 -0.029 0.000 0.672 175 V HN 0.726 nan 8.190 nan 0.000 0.457 176 D N 0.694 121.074 120.400 -0.034 0.000 3.003 176 D HA -0.171 4.473 4.640 0.006 0.000 0.223 176 D C -0.098 176.193 176.300 -0.016 0.000 1.204 176 D CA 0.973 54.960 54.000 -0.021 0.000 0.828 176 D CB -0.640 40.143 40.800 -0.029 0.000 0.918 176 D HN 0.551 nan 8.370 nan 0.000 0.401 177 S N 1.893 117.592 115.700 -0.002 0.000 2.572 177 S HA 0.626 5.100 4.470 0.006 0.000 0.274 177 S C -2.103 172.511 174.600 0.024 0.000 1.150 177 S CA -1.038 57.164 58.200 0.004 0.000 0.944 177 S CB 1.973 65.169 63.200 -0.005 0.000 1.071 177 S HN 0.043 nan 8.310 nan 0.000 0.479 178 P HA 0.124 nan 4.420 nan 0.000 0.239 178 P C 0.695 178.030 177.300 0.058 0.000 1.184 178 P CA 0.502 63.625 63.100 0.038 0.000 0.760 178 P CB 0.038 31.756 31.700 0.030 0.000 0.884 179 A N -1.101 121.759 122.820 0.067 0.000 2.303 179 A HA 0.134 4.457 4.320 0.006 0.000 0.217 179 A C 0.961 178.632 177.584 0.145 0.000 1.205 179 A CA -0.024 52.076 52.037 0.106 0.000 0.875 179 A CB -0.617 18.450 19.000 0.112 0.000 0.910 179 A HN 0.361 nan 8.150 nan 0.000 0.501 180 C N 2.154 121.518 119.300 0.108 0.000 2.265 180 C HA 0.670 5.134 4.460 0.006 0.000 0.332 180 C C -0.381 174.677 174.990 0.115 0.000 1.248 180 C CA -0.755 58.341 59.018 0.129 0.000 1.727 180 C CB -0.571 27.209 27.740 0.067 0.000 2.348 180 C HN 0.366 nan 8.230 nan 0.000 0.519 181 K N 4.214 124.694 120.400 0.133 0.000 2.395 181 K HA 0.665 4.989 4.320 0.006 0.000 0.245 181 K C -0.754 175.877 176.600 0.052 0.000 1.017 181 K CA -0.577 55.767 56.287 0.095 0.000 0.852 181 K CB 1.675 34.248 32.500 0.121 0.000 1.311 181 K HN 0.477 nan 8.250 nan 0.000 0.452 182 V N 0.927 120.857 119.914 0.027 0.000 2.837 182 V HA 0.347 4.471 4.120 0.006 0.000 0.310 182 V C -0.168 175.924 176.094 -0.004 0.000 1.059 182 V CA -0.647 61.636 62.300 -0.028 0.000 1.004 182 V CB 1.539 33.339 31.823 -0.038 0.000 1.045 182 V HN 0.622 nan 8.190 nan 0.000 0.465 183 Q N 2.101 121.870 119.800 -0.052 0.000 2.292 183 Q HA 0.525 4.868 4.340 0.006 0.000 0.270 183 Q C -2.090 173.833 176.000 -0.128 0.000 1.024 183 Q CA -0.672 55.092 55.803 -0.066 0.000 0.768 183 Q CB 1.856 30.534 28.738 -0.100 0.000 1.250 183 Q HN 0.542 nan 8.270 nan 0.000 0.447 184 L N 2.587 123.730 121.223 -0.133 0.000 2.344 184 L HA 0.547 4.891 4.340 0.006 0.000 0.272 184 L C -0.463 176.088 176.870 -0.533 0.000 1.035 184 L CA -0.050 54.659 54.840 -0.219 0.000 0.807 184 L CB 1.643 43.696 42.059 -0.010 0.000 1.237 184 L HN 0.613 nan 8.230 nan 0.000 0.442 185 D N -0.443 119.759 120.400 -0.330 0.000 2.686 185 D HA 0.127 4.770 4.640 0.006 0.000 0.249 185 D C 0.881 177.118 176.300 -0.105 0.000 1.260 185 D CA 0.046 53.911 54.000 -0.225 0.000 0.910 185 D CB 1.769 42.667 40.800 0.164 0.000 1.323 185 D HN 0.717 nan 8.370 nan 0.000 0.561 186 T N 1.477 115.944 114.554 -0.144 0.000 2.721 186 T HA -0.252 4.101 4.350 0.006 0.000 0.268 186 T C 1.874 176.629 174.700 0.092 0.000 1.038 186 T CA 0.906 63.031 62.100 0.042 0.000 1.145 186 T CB -0.527 68.363 68.868 0.037 0.000 0.858 186 T HN 0.414 nan 8.240 nan 0.000 0.459 187 F N 2.384 122.302 119.950 -0.054 0.000 2.102 187 F HA -0.111 4.417 4.527 0.002 0.000 0.298 187 F C 2.531 178.238 175.800 -0.154 0.000 1.105 187 F CA 1.572 59.501 58.000 -0.118 0.000 1.239 187 F CB -0.510 38.356 39.000 -0.224 0.000 0.991 187 F HN 0.221 nan 8.300 nan 0.000 0.474 188 H N -0.403 118.585 119.070 -0.136 0.000 2.436 188 H HA -0.013 4.547 4.556 0.007 0.000 0.294 188 H C 2.343 177.536 175.328 -0.225 0.000 1.048 188 H CA 1.654 57.564 56.048 -0.231 0.000 1.353 188 H CB -0.441 29.297 29.762 -0.041 0.000 1.414 188 H HN 0.363 nan 8.280 nan 0.000 0.536 189 M N 0.533 120.097 119.600 -0.061 0.000 2.159 189 M HA -0.161 4.322 4.480 0.006 0.000 0.263 189 M C 2.067 178.159 176.300 -0.347 0.000 1.063 189 M CA 1.248 56.447 55.300 -0.168 0.000 1.110 189 M CB -0.227 32.334 32.600 -0.065 0.000 1.374 189 M HN 0.094 nan 8.290 nan 0.000 0.411 190 N N 0.674 119.252 118.700 -0.203 0.000 2.443 190 N HA -0.091 4.653 4.740 0.006 0.000 0.184 190 N C 1.101 176.476 175.510 -0.225 0.000 1.037 190 N CA 1.145 54.092 53.050 -0.172 0.000 0.896 190 N CB -0.020 38.477 38.487 0.015 0.000 0.959 190 N HN 0.379 nan 8.380 nan 0.000 0.442 191 I N -0.755 119.667 120.570 -0.247 0.000 2.947 191 I HA 0.026 4.199 4.170 0.006 0.000 0.263 191 I C 1.714 177.738 176.117 -0.155 0.000 1.130 191 I CA 0.365 61.560 61.300 -0.175 0.000 1.448 191 I CB 0.027 37.935 38.000 -0.152 0.000 1.222 191 I HN 0.027 nan 8.210 nan 0.000 0.453 192 E N 0.592 120.693 120.200 -0.165 0.000 2.216 192 E HA 0.063 4.416 4.350 0.006 0.000 0.192 192 E C 0.284 176.781 176.600 -0.172 0.000 0.973 192 E CA 0.366 56.679 56.400 -0.145 0.000 0.851 192 E CB 0.088 29.720 29.700 -0.113 0.000 0.804 192 E HN 0.348 nan 8.360 nan 0.000 0.477 193 E N 1.251 121.304 120.200 -0.244 0.000 2.316 193 E HA 0.013 4.367 4.350 0.006 0.000 0.275 193 E C 0.831 177.253 176.600 -0.297 0.000 1.029 193 E CA 0.061 56.302 56.400 -0.266 0.000 0.871 193 E CB 1.510 31.008 29.700 -0.336 0.000 1.022 193 E HN -0.039 nan 8.360 nan 0.000 0.418 194 T N 1.254 115.691 114.554 -0.194 0.000 2.904 194 T HA -0.090 4.264 4.350 0.006 0.000 0.267 194 T C 0.711 175.312 174.700 -0.166 0.000 1.059 194 T CA 0.994 63.001 62.100 -0.156 0.000 1.137 194 T CB 0.213 69.026 68.868 -0.092 0.000 0.879 194 T HN 0.276 nan 8.240 nan 0.000 0.467 195 S N -0.900 114.697 115.700 -0.171 0.000 2.614 195 S HA 0.519 4.993 4.470 0.006 0.000 0.288 195 S C 0.119 174.653 174.600 -0.110 0.000 1.137 195 S CA -0.826 57.313 58.200 -0.101 0.000 0.992 195 S CB 0.496 63.682 63.200 -0.024 0.000 1.026 195 S HN 0.224 nan 8.310 nan 0.000 0.486 196 F N 3.436 123.361 119.950 -0.043 0.000 2.031 196 F HA 0.073 4.602 4.527 0.004 0.000 0.295 196 F C 2.718 178.503 175.800 -0.024 0.000 1.133 196 F CA 1.648 59.623 58.000 -0.041 0.000 1.188 196 F CB -0.358 38.604 39.000 -0.065 0.000 0.974 196 F HN 0.610 nan 8.300 nan 0.000 0.473 197 R N 0.764 121.382 120.500 0.198 0.000 2.112 197 R HA -0.236 4.108 4.340 0.006 0.000 0.242 197 R C 1.768 178.102 176.300 0.055 0.000 1.137 197 R CA 2.524 58.681 56.100 0.096 0.000 0.944 197 R CB -0.724 29.619 30.300 0.070 0.000 0.857 197 R HN 0.212 nan 8.270 nan 0.000 0.435 198 D N -0.022 120.402 120.400 0.039 0.000 2.149 198 D HA -0.144 4.500 4.640 0.006 0.000 0.198 198 D C 1.690 177.994 176.300 0.007 0.000 0.990 198 D CA 1.575 55.584 54.000 0.015 0.000 0.839 198 D CB -0.209 40.592 40.800 0.002 0.000 0.948 198 D HN 0.457 nan 8.370 nan 0.000 0.460 199 A N 0.522 123.345 122.820 0.004 0.000 1.897 199 A HA -0.106 4.218 4.320 0.006 0.000 0.215 199 A C 2.095 179.690 177.584 0.018 0.000 1.181 199 A CA 0.692 52.727 52.037 -0.003 0.000 0.620 199 A CB -0.362 18.622 19.000 -0.026 0.000 0.821 199 A HN 0.091 nan 8.150 nan 0.000 0.443 200 I N 0.237 120.831 120.570 0.040 0.000 2.179 200 I HA -0.213 3.960 4.170 0.006 0.000 0.242 200 I C 2.482 178.595 176.117 -0.006 0.000 1.088 200 I CA 1.202 62.512 61.300 0.017 0.000 1.357 200 I CB -1.473 36.524 38.000 -0.004 0.000 1.051 200 I HN 0.287 nan 8.210 nan 0.000 0.409 201 L N 0.772 121.998 121.223 0.005 0.000 2.079 201 L HA -0.183 4.161 4.340 0.006 0.000 0.210 201 L C 2.568 179.442 176.870 0.006 0.000 1.081 201 L CA 1.365 56.208 54.840 0.005 0.000 0.752 201 L CB -0.736 41.329 42.059 0.011 0.000 0.896 201 L HN 0.199 nan 8.230 nan 0.000 0.433 202 A N -1.605 121.217 122.820 0.004 0.000 2.209 202 A HA -0.122 4.202 4.320 0.006 0.000 0.212 202 A C 1.947 179.534 177.584 0.004 0.000 1.158 202 A CA 0.945 52.984 52.037 0.003 0.000 0.742 202 A CB -0.728 18.271 19.000 -0.002 0.000 0.790 202 A HN 0.572 nan 8.150 nan 0.000 0.472 203 C N -0.148 119.154 119.300 0.003 0.000 2.855 203 C HA 0.232 4.696 4.460 0.006 0.000 0.279 203 C C 1.039 176.040 174.990 0.019 0.000 1.270 203 C CA -0.783 58.238 59.018 0.006 0.000 1.702 203 C CB -1.632 26.105 27.740 -0.006 0.000 1.949 203 C HN 0.558 nan 8.230 nan 0.000 0.618 204 K N 1.236 121.650 120.400 0.022 0.000 2.530 204 K HA 0.199 4.523 4.320 0.006 0.000 0.280 204 K C 1.302 177.934 176.600 0.053 0.000 1.004 204 K CA 1.358 57.669 56.287 0.040 0.000 1.071 204 K CB -0.042 32.477 32.500 0.031 0.000 0.876 204 K HN 0.551 nan 8.250 nan 0.000 0.487 205 G N 3.675 112.524 108.800 0.080 0.000 2.180 205 G HA2 -0.308 3.656 3.960 0.006 0.000 0.263 205 G HA3 -0.308 3.656 3.960 0.006 0.000 0.263 205 G C 0.326 175.274 174.900 0.081 0.000 0.989 205 G CA 1.001 46.148 45.100 0.079 0.000 0.692 205 G HN 0.758 nan 8.290 nan 0.000 0.526 206 K N -1.069 119.383 120.400 0.085 0.000 2.520 206 K HA 0.314 4.638 4.320 0.006 0.000 0.206 206 K C 0.566 177.221 176.600 0.093 0.000 1.122 206 K CA -0.442 55.891 56.287 0.076 0.000 1.045 206 K CB 0.524 33.051 32.500 0.046 0.000 0.932 206 K HN 0.263 nan 8.250 nan 0.000 0.571 207 M N 1.045 120.727 119.600 0.137 0.000 2.077 207 M HA 0.157 4.641 4.480 0.006 0.000 0.348 207 M C 1.010 177.504 176.300 0.323 0.000 1.252 207 M CA 0.234 55.620 55.300 0.144 0.000 1.096 207 M CB 1.096 33.649 32.600 -0.078 0.000 1.568 207 M HN 0.252 nan 8.290 nan 0.000 0.456 208 G N 1.533 110.479 108.800 0.242 0.000 2.796 208 G HA2 0.011 3.975 3.960 0.006 0.000 0.210 208 G HA3 0.011 3.975 3.960 0.006 0.000 0.210 208 G C 0.236 175.351 174.900 0.359 0.000 1.146 208 G CA 0.422 45.681 45.100 0.265 0.000 0.779 208 G HN 0.651 nan 8.290 nan 0.000 0.535 209 H N -1.909 117.280 119.070 0.198 0.000 2.967 209 H HA 0.628 5.188 4.556 0.007 0.000 0.318 209 H C -2.363 173.084 175.328 0.197 0.000 1.375 209 H CA -1.988 54.177 56.048 0.194 0.000 1.132 209 H CB 1.543 31.322 29.762 0.028 0.000 1.848 209 H HN -0.083 nan 8.280 nan 0.000 0.524 210 F N 1.787 121.440 119.950 -0.496 0.000 2.623 210 F HA 0.335 4.866 4.527 0.007 0.000 0.323 210 F C -1.328 174.272 175.800 -0.334 0.000 1.158 210 F CA -0.274 57.500 58.000 -0.376 0.000 1.030 210 F CB 1.219 40.078 39.000 -0.235 0.000 1.280 210 F HN 0.632 nan 8.300 nan 0.000 0.474 211 H N 5.648 124.319 119.070 -0.666 0.000 2.472 211 H HA 0.668 5.227 4.556 0.006 0.000 0.338 211 H C -0.977 174.173 175.328 -0.297 0.000 1.133 211 H CA -1.030 54.780 56.048 -0.396 0.000 1.216 211 H CB 1.930 31.510 29.762 -0.303 0.000 1.497 211 H HN 0.397 nan 8.280 nan 0.000 0.500 212 L N 2.398 123.635 121.223 0.025 0.000 2.341 212 L HA 0.635 4.979 4.340 0.006 0.000 0.278 212 L C 0.194 177.128 176.870 0.107 0.000 1.005 212 L CA -0.576 54.353 54.840 0.148 0.000 0.818 212 L CB 1.968 44.132 42.059 0.174 0.000 1.259 212 L HN 0.786 nan 8.230 nan 0.000 0.418 213 G N 1.528 110.503 108.800 0.293 0.000 2.616 213 G HA2 0.362 4.326 3.960 0.006 0.000 0.294 213 G HA3 0.362 4.326 3.960 0.006 0.000 0.294 213 G C -1.368 173.755 174.900 0.372 0.000 1.489 213 G CA -0.525 44.704 45.100 0.216 0.000 0.836 213 G HN 0.332 nan 8.290 nan 0.000 0.527 214 E N 0.150 120.532 120.200 0.303 0.000 2.405 214 E HA 0.444 4.797 4.350 0.006 0.000 0.253 214 E C 1.781 178.523 176.600 0.238 0.000 1.257 214 E CA 0.112 56.680 56.400 0.281 0.000 0.960 214 E CB 1.125 30.952 29.700 0.212 0.000 1.077 214 E HN 0.575 nan 8.360 nan 0.000 0.512 215 A N 1.468 124.389 122.820 0.168 0.000 1.986 215 A HA -0.246 4.078 4.320 0.006 0.000 0.220 215 A C 1.122 178.893 177.584 0.313 0.000 1.171 215 A CA 2.237 54.382 52.037 0.180 0.000 0.640 215 A CB -0.637 18.417 19.000 0.089 0.000 0.811 215 A HN 0.586 nan 8.150 nan 0.000 0.451 216 N N -2.237 116.596 118.700 0.223 0.000 2.275 216 N HA 0.180 4.924 4.740 0.006 0.000 0.236 216 N C 0.092 175.628 175.510 0.043 0.000 1.154 216 N CA -0.043 53.112 53.050 0.175 0.000 0.866 216 N CB 0.202 38.745 38.487 0.093 0.000 1.093 216 N HN 0.405 nan 8.380 nan 0.000 0.515 217 R N -0.845 119.677 120.500 0.036 0.000 3.774 217 R HA -0.129 4.214 4.340 0.006 0.000 0.320 217 R C -0.801 175.466 176.300 -0.056 0.000 1.175 217 R CA 0.353 56.389 56.100 -0.106 0.000 0.849 217 R CB -2.541 27.594 30.300 -0.274 0.000 1.365 217 R HN 0.372 nan 8.270 nan 0.000 0.502 218 L N 0.819 122.046 121.223 0.006 0.000 2.431 218 L HA 0.434 4.777 4.340 0.006 0.000 0.260 218 L C -1.732 175.135 176.870 -0.006 0.000 1.098 218 L CA -2.287 52.550 54.840 -0.005 0.000 0.800 218 L CB 0.505 42.571 42.059 0.012 0.000 1.210 218 L HN -0.288 nan 8.230 nan 0.000 0.465 219 P HA 0.006 nan 4.420 nan 0.000 0.262 219 P C -2.400 174.851 177.300 -0.082 0.000 1.182 219 P CA -0.638 62.421 63.100 -0.067 0.000 0.761 219 P CB -0.172 31.492 31.700 -0.061 0.000 0.795 220 P HA -0.035 nan 4.420 nan 0.000 0.264 220 P C 0.858 177.824 177.300 -0.557 0.000 1.193 220 P CA 1.047 63.969 63.100 -0.297 0.000 0.763 220 P CB 0.331 31.726 31.700 -0.509 0.000 0.810 221 G N 3.148 111.468 108.800 -0.800 0.000 2.231 221 G HA2 -0.193 3.770 3.960 0.006 0.000 0.206 221 G HA3 -0.193 3.770 3.960 0.006 0.000 0.206 221 G C 0.706 175.210 174.900 -0.659 0.000 0.996 221 G CA -0.199 43.980 45.100 -1.535 0.000 0.645 221 G HN 0.529 nan 8.290 nan 0.000 0.498 222 E N 0.264 120.296 120.200 -0.280 0.000 2.472 222 E HA 0.375 4.729 4.350 0.006 0.000 0.196 222 E C 1.490 178.077 176.600 -0.022 0.000 1.033 222 E CA 0.379 56.703 56.400 -0.128 0.000 0.886 222 E CB 0.801 30.453 29.700 -0.080 0.000 0.944 222 E HN 0.532 nan 8.360 nan 0.000 0.492 223 G N 0.815 109.655 108.800 0.068 0.000 3.217 223 G HA2 0.189 4.153 3.960 0.006 0.000 0.213 223 G HA3 0.189 4.153 3.960 0.006 0.000 0.213 223 G C 0.294 175.263 174.900 0.114 0.000 1.294 223 G CA -0.654 44.505 45.100 0.099 0.000 0.987 223 G HN 0.057 nan 8.290 nan 0.000 0.584 224 R N -0.872 119.665 120.500 0.061 0.000 2.317 224 R HA 0.279 4.623 4.340 0.006 0.000 0.208 224 R C 0.090 176.333 176.300 -0.095 0.000 0.914 224 R CA -0.464 55.644 56.100 0.013 0.000 1.060 224 R CB -0.334 29.971 30.300 0.008 0.000 1.015 224 R HN 0.162 nan 8.270 nan 0.000 0.498 225 L N 3.376 124.467 121.223 -0.222 0.000 2.506 225 L HA 0.071 4.415 4.340 0.006 0.000 0.281 225 L C -1.781 174.640 176.870 -0.748 0.000 1.228 225 L CA -1.859 52.607 54.840 -0.623 0.000 0.850 225 L CB 0.218 41.636 42.059 -1.067 0.000 1.110 225 L HN 0.119 nan 8.230 nan 0.000 0.496 226 P HA -0.006 nan 4.420 nan 0.000 0.230 226 P C 0.259 177.310 177.300 -0.414 0.000 1.791 226 P CA -0.047 62.776 63.100 -0.461 0.000 1.020 226 P CB -0.360 31.098 31.700 -0.402 0.000 1.977 227 W N 0.965 122.274 121.300 0.015 0.000 2.338 227 W HA -0.169 4.496 4.660 0.007 0.000 0.304 227 W C 1.909 178.554 176.519 0.210 0.000 1.212 227 W CA 0.814 58.261 57.345 0.170 0.000 1.264 227 W CB -0.897 28.841 29.460 0.463 0.000 1.142 227 W HN 0.180 nan 8.180 nan 0.000 0.512 228 D N 0.103 120.707 120.400 0.339 0.000 2.092 228 D HA -0.240 4.403 4.640 0.006 0.000 0.193 228 D C 1.826 178.218 176.300 0.153 0.000 0.994 228 D CA 1.805 55.939 54.000 0.224 0.000 0.828 228 D CB -0.762 40.118 40.800 0.133 0.000 0.963 228 D HN 0.342 nan 8.370 nan 0.000 0.450 229 E N 0.400 120.637 120.200 0.061 0.000 2.058 229 E HA -0.183 4.171 4.350 0.006 0.000 0.194 229 E C 2.394 178.997 176.600 0.005 0.000 0.997 229 E CA 0.825 57.235 56.400 0.016 0.000 0.801 229 E CB -0.110 29.568 29.700 -0.036 0.000 0.746 229 E HN 0.255 nan 8.360 nan 0.000 0.450 230 I N -0.143 120.389 120.570 -0.064 0.000 2.142 230 I HA -0.260 3.914 4.170 0.006 0.000 0.240 230 I C 2.167 178.214 176.117 -0.116 0.000 1.078 230 I CA 1.180 62.411 61.300 -0.114 0.000 1.343 230 I CB -0.329 37.527 38.000 -0.240 0.000 1.046 230 I HN 0.110 nan 8.210 nan 0.000 0.405 231 F N 0.764 120.769 119.950 0.093 0.000 2.234 231 F HA -0.080 4.450 4.527 0.006 0.000 0.299 231 F C 2.519 178.320 175.800 0.002 0.000 1.087 231 F CA 1.208 59.233 58.000 0.041 0.000 1.340 231 F CB -0.841 38.187 39.000 0.047 0.000 1.031 231 F HN 0.033 nan 8.300 nan 0.000 0.500 232 G N -0.272 108.631 108.800 0.173 0.000 2.418 232 G HA2 -0.216 3.748 3.960 0.006 0.000 0.217 232 G HA3 -0.216 3.748 3.960 0.006 0.000 0.217 232 G C 1.894 176.827 174.900 0.054 0.000 1.158 232 G CA 0.775 45.934 45.100 0.098 0.000 0.771 232 G HN 0.421 nan 8.290 nan 0.000 0.545 233 A N 0.596 123.433 122.820 0.027 0.000 1.933 233 A HA 0.097 4.421 4.320 0.006 0.000 0.218 233 A C 2.403 179.969 177.584 -0.030 0.000 1.175 233 A CA 1.181 53.218 52.037 -0.000 0.000 0.628 233 A CB -0.395 18.602 19.000 -0.005 0.000 0.814 233 A HN 0.355 nan 8.150 nan 0.000 0.444 234 L N -1.265 119.914 121.223 -0.073 0.000 2.191 234 L HA -0.169 4.175 4.340 0.006 0.000 0.212 234 L C 2.575 179.470 176.870 0.042 0.000 1.103 234 L CA 1.683 56.468 54.840 -0.093 0.000 0.769 234 L CB -0.323 41.630 42.059 -0.176 0.000 0.908 234 L HN 0.405 nan 8.230 nan 0.000 0.438 235 K N 0.109 120.542 120.400 0.055 0.000 2.044 235 K HA -0.184 4.139 4.320 0.006 0.000 0.204 235 K C 2.025 178.651 176.600 0.043 0.000 1.049 235 K CA 0.836 57.158 56.287 0.060 0.000 0.945 235 K CB 0.144 32.679 32.500 0.059 0.000 0.724 235 K HN -0.034 nan 8.250 nan 0.000 0.440 236 E N 1.045 121.265 120.200 0.034 0.000 2.209 236 E HA -0.166 4.188 4.350 0.006 0.000 0.196 236 E C 1.457 178.074 176.600 0.029 0.000 0.993 236 E CA 1.298 57.715 56.400 0.028 0.000 0.819 236 E CB -0.138 29.576 29.700 0.023 0.000 0.745 236 E HN 0.568 nan 8.360 nan 0.000 0.477 237 I N -4.656 115.935 120.570 0.035 0.000 3.883 237 I HA 0.413 4.587 4.170 0.006 0.000 0.326 237 I C 1.218 177.375 176.117 0.067 0.000 1.283 237 I CA 0.330 61.657 61.300 0.045 0.000 1.161 237 I CB 0.079 38.103 38.000 0.040 0.000 1.012 237 I HN 0.076 nan 8.210 nan 0.000 0.421 238 G N 2.029 110.869 108.800 0.066 0.000 2.314 238 G HA2 -0.355 3.609 3.960 0.006 0.000 0.292 238 G HA3 -0.355 3.609 3.960 0.006 0.000 0.292 238 G C -0.178 174.771 174.900 0.083 0.000 1.059 238 G CA 0.399 45.535 45.100 0.059 0.000 0.982 238 G HN 0.713 nan 8.290 nan 0.000 0.505 239 Y N 1.153 121.441 120.300 -0.021 0.000 2.365 239 Y HA 0.478 5.033 4.550 0.007 0.000 0.340 239 Y C 0.478 176.374 175.900 -0.007 0.000 1.016 239 Y CA -0.585 57.502 58.100 -0.022 0.000 1.196 239 Y CB 1.285 39.706 38.460 -0.065 0.000 1.167 239 Y HN 0.249 nan 8.280 nan 0.000 0.509 240 D N 3.242 123.287 120.400 -0.592 0.000 2.819 240 D HA 0.250 4.894 4.640 0.006 0.000 0.326 240 D C 0.423 176.375 176.300 -0.579 0.000 1.408 240 D CA -0.244 53.492 54.000 -0.440 0.000 0.811 240 D CB -0.130 40.565 40.800 -0.176 0.000 1.148 240 D HN 0.674 nan 8.370 nan 0.000 0.457 241 G N 0.127 108.154 108.800 -1.288 0.000 2.509 241 G HA2 0.465 4.429 3.960 0.006 0.000 0.269 241 G HA3 0.465 4.429 3.960 0.006 0.000 0.269 241 G C 0.233 175.071 174.900 -0.104 0.000 1.416 241 G CA -0.307 44.426 45.100 -0.612 0.000 1.052 241 G HN 0.246 nan 8.290 nan 0.000 0.542 242 T N -1.696 112.986 114.554 0.214 0.000 2.930 242 T HA 0.503 4.857 4.350 0.006 0.000 0.306 242 T C -0.069 174.946 174.700 0.526 0.000 1.045 242 T CA -0.011 62.301 62.100 0.354 0.000 1.134 242 T CB 0.662 69.745 68.868 0.359 0.000 0.961 242 T HN 0.277 nan 8.240 nan 0.000 0.545 243 I N 2.166 122.984 120.570 0.414 0.000 2.499 243 I HA 0.508 4.681 4.170 0.006 0.000 0.288 243 I C -0.936 175.372 176.117 0.318 0.000 1.048 243 I CA -1.174 60.359 61.300 0.387 0.000 1.062 243 I CB 2.369 40.603 38.000 0.389 0.000 1.238 243 I HN 0.453 nan 8.210 nan 0.000 0.426 244 V N 6.325 126.396 119.914 0.262 0.000 2.686 244 V HA 0.454 4.578 4.120 0.006 0.000 0.306 244 V C -0.087 176.018 176.094 0.018 0.000 1.065 244 V CA -0.729 61.678 62.300 0.178 0.000 0.894 244 V CB 2.126 34.136 31.823 0.311 0.000 1.004 244 V HN 0.740 nan 8.190 nan 0.000 0.424 245 M N 2.232 121.780 119.600 -0.086 0.000 2.216 245 M HA 0.674 5.157 4.480 0.006 0.000 0.356 245 M C -0.233 175.865 176.300 -0.338 0.000 1.205 245 M CA 0.083 55.279 55.300 -0.174 0.000 1.122 245 M CB 1.202 33.714 32.600 -0.147 0.000 1.571 245 M HN 0.720 nan 8.290 nan 0.000 0.464 246 E N 4.339 124.276 120.200 -0.438 0.000 3.037 246 E HA 0.456 4.810 4.350 0.006 0.000 0.220 246 E C -2.706 173.461 176.600 -0.721 0.000 1.142 246 E CA -1.886 54.115 56.400 -0.666 0.000 0.888 246 E CB 1.073 30.208 29.700 -0.942 0.000 1.329 246 E HN 0.478 nan 8.360 nan 0.000 0.409 247 P HA 0.265 nan 4.420 nan 0.000 0.293 247 P C -1.226 175.677 177.300 -0.662 0.000 1.300 247 P CA -0.337 62.488 63.100 -0.459 0.000 0.792 247 P CB 0.343 31.948 31.700 -0.159 0.000 0.925 248 F N 2.782 122.627 119.950 -0.174 0.000 2.434 248 F HA 0.419 4.949 4.527 0.005 0.000 0.367 248 F C 1.193 176.872 175.800 -0.202 0.000 1.093 248 F CA -0.192 57.686 58.000 -0.204 0.000 1.085 248 F CB 0.990 39.838 39.000 -0.253 0.000 1.322 248 F HN 0.178 nan 8.300 nan 0.000 0.452 249 M N 0.921 120.478 119.600 -0.072 0.000 2.331 249 M HA 0.274 4.757 4.480 0.006 0.000 0.266 249 M C 0.317 176.558 176.300 -0.099 0.000 1.055 249 M CA 0.221 55.465 55.300 -0.093 0.000 1.048 249 M CB 0.666 33.193 32.600 -0.122 0.000 1.460 249 M HN 0.222 nan 8.290 nan 0.000 0.519 250 R N 2.388 122.823 120.500 -0.109 0.000 2.407 250 R HA 0.352 4.696 4.340 0.006 0.000 0.303 250 R C -0.137 176.105 176.300 -0.097 0.000 0.981 250 R CA -0.478 55.562 56.100 -0.100 0.000 0.905 250 R CB 1.529 31.762 30.300 -0.111 0.000 1.099 250 R HN 0.149 nan 8.270 nan 0.000 0.459 251 K N 0.283 120.640 120.400 -0.072 0.000 2.362 251 K HA 0.537 4.860 4.320 0.006 0.000 0.245 251 K C 0.684 177.262 176.600 -0.037 0.000 1.040 251 K CA -0.086 56.167 56.287 -0.057 0.000 0.961 251 K CB 0.738 33.237 32.500 -0.002 0.000 1.252 251 K HN 0.536 nan 8.250 nan 0.000 0.503 252 G N -0.978 107.824 108.800 0.003 0.000 2.336 252 G HA2 -0.252 3.712 3.960 0.006 0.000 0.233 252 G HA3 -0.252 3.712 3.960 0.006 0.000 0.233 252 G C 0.455 175.353 174.900 -0.002 0.000 1.053 252 G CA 0.086 45.194 45.100 0.012 0.000 0.625 252 G HN 0.991 nan 8.290 nan 0.000 0.511 253 G N -0.651 108.121 108.800 -0.048 0.000 2.583 253 G HA2 0.550 4.514 3.960 0.006 0.000 0.280 253 G HA3 0.550 4.514 3.960 0.006 0.000 0.280 253 G C 1.106 175.968 174.900 -0.063 0.000 1.376 253 G CA 1.114 46.175 45.100 -0.065 0.000 1.043 253 G HN 0.602 nan 8.290 nan 0.000 0.538 254 S N -1.436 114.216 115.700 -0.080 0.000 2.406 254 S HA -0.067 4.407 4.470 0.006 0.000 0.224 254 S C 2.597 177.130 174.600 -0.112 0.000 1.030 254 S CA 0.663 58.859 58.200 -0.007 0.000 0.958 254 S CB -0.090 63.188 63.200 0.131 0.000 0.811 254 S HN 0.285 nan 8.310 nan 0.000 0.489 255 V N 2.240 121.883 119.914 -0.452 0.000 2.261 255 V HA -0.177 3.947 4.120 0.006 0.000 0.246 255 V C 2.392 178.271 176.094 -0.358 0.000 1.047 255 V CA 2.043 63.961 62.300 -0.638 0.000 1.015 255 V CB -1.106 30.251 31.823 -0.776 0.000 0.642 255 V HN 0.447 nan 8.190 nan 0.000 0.446 256 S N -0.216 115.304 115.700 -0.299 0.000 2.374 256 S HA -0.320 4.154 4.470 0.006 0.000 0.227 256 S C 2.047 176.390 174.600 -0.429 0.000 1.037 256 S CA 2.169 60.179 58.200 -0.317 0.000 1.024 256 S CB -0.476 62.594 63.200 -0.216 0.000 0.861 256 S HN 0.589 nan 8.310 nan 0.000 0.456 257 R N 1.380 121.728 120.500 -0.253 0.000 2.066 257 R HA -0.014 4.330 4.340 0.006 0.000 0.232 257 R C 2.447 178.650 176.300 -0.161 0.000 1.131 257 R CA 1.270 57.271 56.100 -0.164 0.000 0.955 257 R CB -0.552 29.803 30.300 0.091 0.000 0.851 257 R HN 0.384 nan 8.270 nan 0.000 0.432 258 A N 0.076 122.846 122.820 -0.083 0.000 1.972 258 A HA -0.075 4.249 4.320 0.006 0.000 0.219 258 A C 2.103 179.618 177.584 -0.116 0.000 1.169 258 A CA 1.376 53.355 52.037 -0.097 0.000 0.635 258 A CB -0.258 18.807 19.000 0.108 0.000 0.810 258 A HN 0.268 nan 8.150 nan 0.000 0.446 259 V N -1.000 118.768 119.914 -0.243 0.000 3.406 259 V HA 0.253 4.376 4.120 0.006 0.000 0.263 259 V C 1.587 177.424 176.094 -0.428 0.000 1.172 259 V CA 1.086 63.153 62.300 -0.387 0.000 1.140 259 V CB -0.528 30.775 31.823 -0.868 0.000 0.784 259 V HN 1.126 nan 8.190 nan 0.000 0.467 260 G N 0.642 109.071 108.800 -0.618 0.000 2.212 260 G HA2 -0.196 3.768 3.960 0.006 0.000 0.255 260 G HA3 -0.196 3.768 3.960 0.006 0.000 0.255 260 G C 0.023 174.153 174.900 -1.283 0.000 1.062 260 G CA 0.169 44.669 45.100 -1.000 0.000 0.815 260 G HN 0.419 nan 8.290 nan 0.000 0.497 261 V N 0.145 119.403 119.914 -1.094 0.000 2.320 261 V HA 0.383 4.507 4.120 0.006 0.000 0.265 261 V C 0.986 176.735 176.094 -0.574 0.000 1.048 261 V CA -0.160 61.747 62.300 -0.655 0.000 0.865 261 V CB 0.071 31.680 31.823 -0.356 0.000 1.043 261 V HN 0.488 nan 8.190 nan 0.000 0.474 262 W N 5.050 126.327 121.300 -0.039 0.000 3.316 262 W HA 0.315 4.974 4.660 -0.002 0.000 0.327 262 W C 1.087 177.588 176.519 -0.029 0.000 1.232 262 W CA -0.708 56.616 57.345 -0.035 0.000 1.805 262 W CB 0.503 29.942 29.460 -0.035 0.000 1.090 262 W HN 0.511 nan 8.180 nan 0.000 0.654 263 R N 0.568 121.140 120.500 0.120 0.000 2.692 263 R HA 0.170 4.514 4.340 0.006 0.000 0.269 263 R C -1.475 174.833 176.300 0.014 0.000 1.030 263 R CA -0.722 55.420 56.100 0.071 0.000 0.882 263 R CB 0.619 30.962 30.300 0.072 0.000 1.250 263 R HN -0.143 nan 8.270 nan 0.000 0.465 264 D N 1.569 121.973 120.400 0.006 0.000 2.488 264 D HA 0.066 4.710 4.640 0.006 0.000 0.238 264 D C 0.515 176.803 176.300 -0.019 0.000 1.138 264 D CA 0.267 54.257 54.000 -0.016 0.000 0.873 264 D CB 0.667 41.459 40.800 -0.013 0.000 1.183 264 D HN 0.482 nan 8.370 nan 0.000 0.458 265 M N 1.878 121.456 119.600 -0.036 0.000 2.300 265 M HA 0.007 4.491 4.480 0.006 0.000 0.313 265 M C 1.149 177.426 176.300 -0.037 0.000 0.988 265 M CA 0.095 55.375 55.300 -0.033 0.000 1.012 265 M CB 0.125 32.700 32.600 -0.043 0.000 1.586 265 M HN 0.462 nan 8.290 nan 0.000 0.562 266 S N -0.828 114.844 115.700 -0.047 0.000 2.557 266 S HA 0.147 4.620 4.470 0.006 0.000 0.223 266 S C 0.284 174.864 174.600 -0.034 0.000 0.969 266 S CA -0.247 57.922 58.200 -0.052 0.000 0.927 266 S CB -0.344 62.806 63.200 -0.084 0.000 0.806 266 S HN 0.504 nan 8.310 nan 0.000 0.489 267 N N 1.427 120.113 118.700 -0.023 0.000 2.740 267 N HA -0.131 4.613 4.740 0.006 0.000 0.248 267 N C 0.638 176.138 175.510 -0.016 0.000 1.062 267 N CA 0.816 53.857 53.050 -0.015 0.000 0.704 267 N CB -1.730 36.751 38.487 -0.011 0.000 0.968 267 N HN 0.927 nan 8.380 nan 0.000 0.547 268 G N -1.529 107.259 108.800 -0.020 0.000 2.296 268 G HA2 -0.161 3.802 3.960 0.006 0.000 0.282 268 G HA3 -0.161 3.802 3.960 0.006 0.000 0.282 268 G C 0.507 175.397 174.900 -0.018 0.000 1.014 268 G CA 0.880 45.968 45.100 -0.019 0.000 0.812 268 G HN 1.184 nan 8.290 nan 0.000 0.508 269 A N -0.133 122.673 122.820 -0.023 0.000 2.520 269 A HA 0.586 4.910 4.320 0.006 0.000 0.235 269 A C 1.218 178.797 177.584 -0.009 0.000 1.065 269 A CA 1.212 53.240 52.037 -0.015 0.000 0.764 269 A CB 0.164 19.150 19.000 -0.023 0.000 1.002 269 A HN 1.886 nan 8.150 nan 0.000 0.502 270 T N -0.776 113.784 114.554 0.009 0.000 2.847 270 T HA 0.305 4.659 4.350 0.006 0.000 0.279 270 T C 0.509 175.240 174.700 0.052 0.000 0.984 270 T CA 0.078 62.189 62.100 0.019 0.000 0.988 270 T CB 0.684 69.562 68.868 0.017 0.000 1.040 270 T HN 0.500 nan 8.240 nan 0.000 0.528 271 D N 0.373 120.811 120.400 0.062 0.000 2.149 271 D HA -0.066 4.578 4.640 0.006 0.000 0.198 271 D C 1.960 178.364 176.300 0.173 0.000 0.990 271 D CA 1.292 55.372 54.000 0.135 0.000 0.839 271 D CB -0.129 40.669 40.800 -0.003 0.000 0.948 271 D HN 0.669 nan 8.370 nan 0.000 0.460 272 E N 0.617 120.871 120.200 0.090 0.000 2.072 272 E HA -0.088 4.266 4.350 0.006 0.000 0.191 272 E C 1.953 178.621 176.600 0.114 0.000 0.985 272 E CA 0.671 57.127 56.400 0.092 0.000 0.801 272 E CB -0.181 29.546 29.700 0.044 0.000 0.750 272 E HN 0.433 nan 8.360 nan 0.000 0.452 273 E N -0.197 120.054 120.200 0.086 0.000 2.204 273 E HA -0.121 4.233 4.350 0.006 0.000 0.194 273 E C 1.823 178.485 176.600 0.105 0.000 0.989 273 E CA 0.680 57.124 56.400 0.073 0.000 0.824 273 E CB -0.048 29.676 29.700 0.039 0.000 0.756 273 E HN 0.236 nan 8.360 nan 0.000 0.477 274 M N 0.963 120.647 119.600 0.140 0.000 2.099 274 M HA -0.131 4.353 4.480 0.006 0.000 0.262 274 M C 1.581 178.101 176.300 0.367 0.000 1.067 274 M CA 1.265 56.660 55.300 0.158 0.000 1.124 274 M CB -0.701 31.907 32.600 0.013 0.000 1.353 274 M HN 0.001 nan 8.290 nan 0.000 0.410 275 D N 0.462 121.128 120.400 0.443 0.000 2.116 275 D HA -0.179 4.465 4.640 0.006 0.000 0.193 275 D C 1.999 178.442 176.300 0.239 0.000 0.998 275 D CA 1.151 55.409 54.000 0.430 0.000 0.836 275 D CB -0.274 40.724 40.800 0.330 0.000 0.951 275 D HN 0.309 nan 8.370 nan 0.000 0.449 276 E N 0.459 120.756 120.200 0.160 0.000 2.153 276 E HA -0.100 4.254 4.350 0.006 0.000 0.194 276 E C 2.163 178.805 176.600 0.070 0.000 0.988 276 E CA 0.514 56.967 56.400 0.089 0.000 0.811 276 E CB 0.012 29.750 29.700 0.063 0.000 0.746 276 E HN 0.317 nan 8.360 nan 0.000 0.466 277 R N -0.137 120.419 120.500 0.094 0.000 2.148 277 R HA 0.033 4.376 4.340 0.006 0.000 0.223 277 R C 2.222 178.550 176.300 0.047 0.000 1.088 277 R CA 0.864 57.001 56.100 0.062 0.000 0.985 277 R CB -0.056 30.288 30.300 0.074 0.000 0.880 277 R HN 0.038 nan 8.270 nan 0.000 0.451 278 A N 0.926 123.796 122.820 0.083 0.000 1.898 278 A HA -0.091 4.233 4.320 0.006 0.000 0.214 278 A C 2.055 179.646 177.584 0.011 0.000 1.183 278 A CA 0.785 52.822 52.037 -0.000 0.000 0.622 278 A CB -0.275 18.688 19.000 -0.061 0.000 0.824 278 A HN 0.132 nan 8.150 nan 0.000 0.444 279 R N -0.538 119.964 120.500 0.003 0.000 2.083 279 R HA -0.109 4.235 4.340 0.006 0.000 0.237 279 R C 2.477 178.726 176.300 -0.084 0.000 1.137 279 R CA 1.732 57.783 56.100 -0.081 0.000 0.951 279 R CB -0.218 30.065 30.300 -0.029 0.000 0.851 279 R HN 0.465 nan 8.270 nan 0.000 0.434 280 R N -0.793 119.686 120.500 -0.036 0.000 2.092 280 R HA -0.063 4.281 4.340 0.006 0.000 0.231 280 R C 2.459 178.749 176.300 -0.017 0.000 1.119 280 R CA 1.308 57.391 56.100 -0.027 0.000 0.970 280 R CB -0.260 30.028 30.300 -0.020 0.000 0.864 280 R HN 0.134 nan 8.270 nan 0.000 0.440 281 S N 1.014 116.696 115.700 -0.030 0.000 2.355 281 S HA -0.114 4.360 4.470 0.006 0.000 0.222 281 S C 1.872 176.488 174.600 0.026 0.000 1.031 281 S CA 0.932 59.119 58.200 -0.022 0.000 0.993 281 S CB -0.155 63.016 63.200 -0.049 0.000 0.859 281 S HN 0.198 nan 8.310 nan 0.000 0.453 282 L N 2.064 123.266 121.223 -0.034 0.000 2.042 282 L HA -0.084 4.260 4.340 0.006 0.000 0.210 282 L C 2.397 179.200 176.870 -0.111 0.000 1.076 282 L CA 2.389 57.161 54.840 -0.114 0.000 0.749 282 L CB -1.195 40.557 42.059 -0.512 0.000 0.893 282 L HN 0.347 nan 8.230 nan 0.000 0.432 283 Q N -0.901 118.839 119.800 -0.099 0.000 2.084 283 Q HA -0.274 4.070 4.340 0.006 0.000 0.202 283 Q C 2.139 178.096 176.000 -0.071 0.000 0.978 283 Q CA 2.276 58.028 55.803 -0.086 0.000 0.844 283 Q CB -0.790 27.913 28.738 -0.058 0.000 0.898 283 Q HN 0.562 nan 8.270 nan 0.000 0.426 284 F N -0.533 119.316 119.950 -0.169 0.000 2.126 284 F HA -0.173 4.359 4.527 0.008 0.000 0.299 284 F C 1.783 177.411 175.800 -0.287 0.000 1.096 284 F CA 1.487 59.366 58.000 -0.202 0.000 1.255 284 F CB -0.355 38.520 39.000 -0.209 0.000 0.997 284 F HN -0.010 nan 8.300 nan 0.000 0.479 285 V N 1.150 120.927 119.914 -0.229 0.000 2.270 285 V HA -0.269 3.854 4.120 0.006 0.000 0.245 285 V C 2.575 178.379 176.094 -0.483 0.000 1.043 285 V CA 2.170 64.223 62.300 -0.411 0.000 1.014 285 V CB -0.663 31.117 31.823 -0.072 0.000 0.645 285 V HN 0.264 nan 8.190 nan 0.000 0.447 286 R N 0.005 120.340 120.500 -0.275 0.000 2.091 286 R HA -0.245 4.099 4.340 0.006 0.000 0.238 286 R C 2.106 178.235 176.300 -0.284 0.000 1.136 286 R CA 2.099 58.062 56.100 -0.229 0.000 0.959 286 R CB -0.676 29.534 30.300 -0.151 0.000 0.856 286 R HN 0.680 nan 8.270 nan 0.000 0.437 287 D N 0.686 120.894 120.400 -0.319 0.000 2.104 287 D HA -0.180 4.464 4.640 0.006 0.000 0.194 287 D C 1.657 177.722 176.300 -0.392 0.000 0.994 287 D CA 1.436 55.252 54.000 -0.307 0.000 0.830 287 D CB 0.108 40.728 40.800 -0.300 0.000 0.959 287 D HN -0.092 nan 8.370 nan 0.000 0.452 288 K N -0.646 119.374 120.400 -0.632 0.000 2.283 288 K HA 0.034 4.358 4.320 0.006 0.000 0.202 288 K C 1.598 177.844 176.600 -0.589 0.000 1.048 288 K CA 0.274 56.126 56.287 -0.726 0.000 0.948 288 K CB -0.234 31.498 32.500 -1.281 0.000 0.742 288 K HN 0.170 nan 8.250 nan 0.000 0.458 289 L N -0.383 120.532 121.223 -0.513 0.000 2.313 289 L HA 0.186 4.530 4.340 0.006 0.000 0.214 289 L C 0.768 177.551 176.870 -0.145 0.000 1.119 289 L CA 0.526 55.206 54.840 -0.267 0.000 0.809 289 L CB -0.868 41.078 42.059 -0.187 0.000 0.933 289 L HN 0.041 nan 8.230 nan 0.000 0.449 290 A N 0.000 122.723 122.820 -0.162 0.000 2.254 290 A HA 0.000 4.324 4.320 0.006 0.000 0.244 290 A CA 0.000 51.974 52.037 -0.105 0.000 0.836 290 A CB 0.000 18.937 19.000 -0.105 0.000 0.831 290 A HN 0.000 nan 8.150 nan 0.000 0.486