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 1q0c_1_A DATA FIRST_RESID 4 DATA SEQUENCE EIPKPVAPAP DILRCAYAEL VVTDLAKSRN FYVDVLGLHV SYEDENQIYL DATA SEQUENCE RSFEEFIHHN LVLTKGPVAA LKAMAFRVRT PEDVDKAEAY YQELGCRTER DATA SEQUENCE RKDGFVKGIG DALRVEDPLG FPYEFFFETT HVERLHMRYD LYSAGELVRL DATA SEQUENCE DHFNQVTPDV PRGRKYLEDL GFRVTEDIQD DEGTTYAAWM HRKGTVHDTA DATA SEQUENCE LTGGNGPRLH HVAFSTHEKH NIIQICDKMG ALRISDRIER GPGRHGVSNA DATA SEQUENCE FYLYILDPDN HRIEIYTQDY YTGDPDNPTI TWNVHDNQRR DWWGNPVVPS DATA SEQUENCE WYTEASKVLD LDGNVQEII 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.576 176.600 -0.040 0.000 1.382 4 E CA 0.000 56.383 56.400 -0.029 0.000 0.976 4 E CB 0.000 29.687 29.700 -0.021 0.000 0.812 5 I N 5.907 126.451 120.570 -0.042 0.000 2.496 5 I HA 0.222 4.392 4.170 0.000 0.000 0.285 5 I C -1.757 174.334 176.117 -0.044 0.000 1.080 5 I CA -1.409 59.851 61.300 -0.067 0.000 1.404 5 I CB 0.549 38.491 38.000 -0.097 0.000 1.403 5 I HN 0.269 nan 8.210 nan 0.000 0.539 6 P HA 0.120 nan 4.420 nan 0.000 0.279 6 P C -1.140 176.109 177.300 -0.085 0.000 1.252 6 P CA -0.756 62.304 63.100 -0.067 0.000 0.811 6 P CB 1.065 32.717 31.700 -0.081 0.000 1.035 7 K N 3.053 123.412 120.400 -0.067 0.000 2.285 7 K HA 0.322 4.642 4.320 0.000 0.000 0.286 7 K C -2.098 174.414 176.600 -0.146 0.000 1.072 7 K CA -1.725 54.517 56.287 -0.074 0.000 0.913 7 K CB -0.247 32.242 32.500 -0.019 0.000 1.067 7 K HN 0.292 nan 8.250 nan 0.000 0.479 8 P HA -0.080 nan 4.420 nan 0.000 0.270 8 P C 0.348 177.550 177.300 -0.163 0.000 1.227 8 P CA -0.448 62.444 63.100 -0.346 0.000 0.788 8 P CB 0.742 31.960 31.700 -0.803 0.000 0.926 9 V N -0.009 119.832 119.914 -0.121 0.000 2.825 9 V HA 0.035 4.155 4.120 0.000 0.000 0.246 9 V C 1.089 177.170 176.094 -0.021 0.000 1.068 9 V CA 1.064 63.332 62.300 -0.053 0.000 1.088 9 V CB -0.961 30.834 31.823 -0.046 0.000 0.733 9 V HN 0.632 nan 8.190 nan 0.000 0.468 10 A N 2.897 125.699 122.820 -0.031 0.000 2.511 10 A HA 0.358 4.678 4.320 0.000 0.000 0.242 10 A C -1.947 175.716 177.584 0.131 0.000 1.069 10 A CA -0.749 51.310 52.037 0.036 0.000 0.763 10 A CB -0.525 18.498 19.000 0.038 0.000 1.001 10 A HN 0.310 nan 8.150 nan 0.000 0.498 11 P HA 0.267 nan 4.420 nan 0.000 0.268 11 P C -0.159 177.200 177.300 0.098 0.000 1.205 11 P CA 0.173 63.329 63.100 0.093 0.000 0.771 11 P CB 0.811 32.527 31.700 0.026 0.000 0.858 12 A N 5.684 128.491 122.820 -0.021 0.000 2.407 12 A HA 0.442 4.762 4.320 0.000 0.000 0.248 12 A C -1.832 175.555 177.584 -0.328 0.000 1.082 12 A CA -1.310 50.448 52.037 -0.465 0.000 0.785 12 A CB -0.964 17.734 19.000 -0.504 0.000 1.020 12 A HN 0.474 nan 8.150 nan 0.000 0.489 13 P HA 0.071 nan 4.420 nan 0.000 0.275 13 P C -0.867 176.305 177.300 -0.214 0.000 1.228 13 P CA -0.257 62.691 63.100 -0.252 0.000 0.786 13 P CB 0.698 32.218 31.700 -0.300 0.000 0.927 14 D N 2.951 123.269 120.400 -0.136 0.000 2.348 14 D HA 0.151 4.792 4.640 0.000 0.000 0.259 14 D C -0.044 176.195 176.300 -0.102 0.000 1.296 14 D CA -0.080 53.848 54.000 -0.120 0.000 0.931 14 D CB -0.342 40.414 40.800 -0.074 0.000 1.067 14 D HN 0.235 nan 8.370 nan 0.000 0.503 15 I N 4.865 125.333 120.570 -0.170 0.000 2.395 15 I HA 0.040 4.210 4.170 0.000 0.000 0.289 15 I C 1.636 177.667 176.117 -0.143 0.000 1.023 15 I CA -0.579 60.633 61.300 -0.146 0.000 1.350 15 I CB 1.626 39.436 38.000 -0.317 0.000 1.409 15 I HN 0.300 nan 8.210 nan 0.000 0.507 16 L N 6.016 127.207 121.223 -0.052 0.000 2.130 16 L HA 0.174 4.514 4.340 0.000 0.000 0.200 16 L C 0.597 177.457 176.870 -0.016 0.000 1.075 16 L CA 0.688 55.510 54.840 -0.030 0.000 0.768 16 L CB -0.102 41.957 42.059 0.001 0.000 0.933 16 L HN 0.700 nan 8.230 nan 0.000 0.451 17 R N -1.714 118.804 120.500 0.031 0.000 2.829 17 R HA 0.277 4.618 4.340 0.000 0.000 0.283 17 R C -0.912 175.460 176.300 0.120 0.000 1.013 17 R CA -0.874 55.264 56.100 0.063 0.000 0.848 17 R CB 0.141 30.442 30.300 0.001 0.000 1.291 17 R HN 0.043 nan 8.270 nan 0.000 0.496 18 C N -0.249 119.056 119.300 0.009 0.000 2.676 18 C HA 0.789 5.249 4.460 0.000 0.000 0.416 18 C C 1.354 176.185 174.990 -0.265 0.000 1.299 18 C CA 0.259 59.081 59.018 -0.327 0.000 2.048 18 C CB 0.429 27.641 27.740 -0.881 0.000 2.713 18 C HN 0.943 nan 8.230 nan 0.000 0.624 19 A N 1.893 124.598 122.820 -0.193 0.000 1.997 19 A HA 0.608 4.928 4.320 0.000 0.000 0.198 19 A C 0.289 177.945 177.584 0.120 0.000 1.449 19 A CA 0.696 52.745 52.037 0.019 0.000 0.908 19 A CB 0.082 19.267 19.000 0.309 0.000 0.984 19 A HN 1.635 nan 8.150 nan 0.000 0.487 20 Y N -3.754 116.541 120.300 -0.007 0.000 2.741 20 Y HA 0.692 5.242 4.550 0.000 0.000 0.339 20 Y C -0.915 175.022 175.900 0.062 0.000 1.226 20 Y CA -1.227 56.889 58.100 0.026 0.000 1.072 20 Y CB 0.401 38.904 38.460 0.072 0.000 1.331 20 Y HN 0.491 nan 8.280 nan 0.000 0.453 21 A N 1.175 124.103 122.820 0.181 0.000 2.435 21 A HA 0.661 4.981 4.320 0.000 0.000 0.304 21 A C -1.542 176.089 177.584 0.078 0.000 1.064 21 A CA -0.701 51.293 52.037 -0.072 0.000 0.727 21 A CB 1.856 20.810 19.000 -0.076 0.000 1.284 21 A HN 0.811 nan 8.150 nan 0.000 0.415 22 E N 2.294 122.465 120.200 -0.049 0.000 2.145 22 E HA 0.603 4.953 4.350 0.000 0.000 0.270 22 E C -1.538 174.979 176.600 -0.139 0.000 0.906 22 E CA -0.367 56.009 56.400 -0.041 0.000 0.761 22 E CB 0.814 30.523 29.700 0.014 0.000 1.116 22 E HN 0.625 nan 8.360 nan 0.000 0.408 23 L N 3.911 125.031 121.223 -0.173 0.000 2.334 23 L HA 0.516 4.856 4.340 0.000 0.000 0.273 23 L C -0.526 176.270 176.870 -0.123 0.000 1.013 23 L CA -1.269 53.433 54.840 -0.230 0.000 0.816 23 L CB 1.997 43.842 42.059 -0.357 0.000 1.278 23 L HN 0.382 nan 8.230 nan 0.000 0.431 24 V N 2.983 122.870 119.914 -0.044 0.000 2.481 24 V HA 0.464 4.584 4.120 0.000 0.000 0.286 24 V C -0.002 176.170 176.094 0.131 0.000 1.042 24 V CA -0.530 61.785 62.300 0.024 0.000 0.928 24 V CB 1.902 33.741 31.823 0.026 0.000 0.986 24 V HN 0.534 nan 8.190 nan 0.000 0.462 25 V N 1.638 121.602 119.914 0.083 0.000 3.001 25 V HA 0.640 4.760 4.120 0.000 0.000 0.314 25 V C 0.742 176.863 176.094 0.044 0.000 1.099 25 V CA 0.139 62.498 62.300 0.098 0.000 0.989 25 V CB 1.517 33.400 31.823 0.100 0.000 1.040 25 V HN 0.847 nan 8.190 nan 0.000 0.434 26 T N -2.700 111.868 114.554 0.024 0.000 3.031 26 T HA 0.105 4.455 4.350 0.000 0.000 0.254 26 T C 0.443 175.149 174.700 0.009 0.000 1.060 26 T CA 1.219 63.324 62.100 0.007 0.000 1.135 26 T CB -0.040 68.822 68.868 -0.011 0.000 0.896 26 T HN 0.794 nan 8.240 nan 0.000 0.472 27 D N 0.482 120.891 120.400 0.015 0.000 2.420 27 D HA 0.259 4.899 4.640 0.000 0.000 0.255 27 D C 0.771 177.090 176.300 0.031 0.000 1.185 27 D CA -0.646 53.364 54.000 0.016 0.000 0.904 27 D CB 1.284 42.089 40.800 0.008 0.000 1.102 27 D HN 0.029 nan 8.370 nan 0.000 0.534 28 L N 3.969 125.210 121.223 0.029 0.000 2.081 28 L HA -0.128 4.212 4.340 0.000 0.000 0.212 28 L C 2.142 179.038 176.870 0.044 0.000 1.080 28 L CA 2.361 57.222 54.840 0.035 0.000 0.754 28 L CB -0.327 41.744 42.059 0.020 0.000 0.893 28 L HN 0.522 nan 8.230 nan 0.000 0.433 29 A N -1.289 121.552 122.820 0.034 0.000 1.930 29 A HA -0.196 4.124 4.320 0.000 0.000 0.217 29 A C 2.340 179.955 177.584 0.052 0.000 1.175 29 A CA 1.629 53.687 52.037 0.035 0.000 0.627 29 A CB -0.397 18.616 19.000 0.022 0.000 0.815 29 A HN 0.436 nan 8.150 nan 0.000 0.443 30 K N -0.114 120.316 120.400 0.050 0.000 2.097 30 K HA -0.062 4.258 4.320 0.000 0.000 0.205 30 K C 2.318 178.982 176.600 0.106 0.000 1.050 30 K CA 1.434 57.756 56.287 0.057 0.000 0.938 30 K CB -0.163 32.354 32.500 0.027 0.000 0.718 30 K HN 0.423 nan 8.250 nan 0.000 0.442 31 S N 0.726 116.504 115.700 0.132 0.000 2.383 31 S HA -0.123 4.347 4.470 0.000 0.000 0.227 31 S C 1.878 176.671 174.600 0.321 0.000 1.026 31 S CA 0.969 59.324 58.200 0.258 0.000 0.981 31 S CB -0.113 63.235 63.200 0.246 0.000 0.818 31 S HN 0.294 nan 8.310 nan 0.000 0.472 32 R N 1.560 122.169 120.500 0.183 0.000 2.075 32 R HA -0.105 4.235 4.340 0.000 0.000 0.232 32 R C 2.147 178.519 176.300 0.121 0.000 1.126 32 R CA 1.662 57.847 56.100 0.142 0.000 0.963 32 R CB -0.392 29.949 30.300 0.068 0.000 0.858 32 R HN 0.404 nan 8.270 nan 0.000 0.435 33 N N -0.250 118.511 118.700 0.102 0.000 2.149 33 N HA -0.219 4.521 4.740 0.000 0.000 0.188 33 N C 1.498 177.048 175.510 0.066 0.000 1.019 33 N CA 1.455 54.545 53.050 0.067 0.000 0.857 33 N CB -0.240 38.284 38.487 0.062 0.000 0.997 33 N HN 0.234 nan 8.380 nan 0.000 0.426 34 F N -0.261 119.659 119.950 -0.050 0.000 2.074 34 F HA 0.004 4.531 4.527 0.000 0.000 0.293 34 F C 1.491 177.150 175.800 -0.235 0.000 1.116 34 F CA 1.290 59.189 58.000 -0.168 0.000 1.212 34 F CB -0.599 38.246 39.000 -0.259 0.000 0.998 34 F HN 0.044 nan 8.300 nan 0.000 0.471 35 Y N -0.728 119.593 120.300 0.036 0.000 2.373 35 Y HA -0.095 4.456 4.550 0.000 0.000 0.293 35 Y C 2.162 177.948 175.900 -0.191 0.000 1.129 35 Y CA 1.268 59.301 58.100 -0.112 0.000 1.226 35 Y CB -0.498 37.968 38.460 0.010 0.000 1.000 35 Y HN -0.057 nan 8.280 nan 0.000 0.549 36 V N -1.060 118.848 119.914 -0.009 0.000 2.627 36 V HA -0.094 4.026 4.120 0.000 0.000 0.239 36 V C 1.497 177.516 176.094 -0.125 0.000 1.077 36 V CA 1.251 63.505 62.300 -0.077 0.000 1.103 36 V CB -0.237 31.567 31.823 -0.032 0.000 0.802 36 V HN 0.186 nan 8.190 nan 0.000 0.482 37 D N 0.250 120.592 120.400 -0.097 0.000 2.194 37 D HA -0.048 4.593 4.640 0.000 0.000 0.204 37 D C 2.013 178.223 176.300 -0.150 0.000 0.964 37 D CA 1.035 54.974 54.000 -0.102 0.000 0.846 37 D CB 0.358 41.124 40.800 -0.056 0.000 0.962 37 D HN 0.307 nan 8.370 nan 0.000 0.490 38 V N 0.851 120.627 119.914 -0.230 0.000 2.403 38 V HA -0.040 4.080 4.120 0.000 0.000 0.239 38 V C 2.434 178.313 176.094 -0.358 0.000 1.041 38 V CA 0.685 62.803 62.300 -0.303 0.000 1.051 38 V CB -0.187 31.376 31.823 -0.433 0.000 0.704 38 V HN 0.094 nan 8.190 nan 0.000 0.472 39 L N 0.523 121.463 121.223 -0.473 0.000 2.418 39 L HA 0.252 4.592 4.340 0.000 0.000 0.218 39 L C 1.798 178.479 176.870 -0.315 0.000 1.125 39 L CA 0.978 55.569 54.840 -0.415 0.000 0.835 39 L CB -0.649 41.111 42.059 -0.498 0.000 0.953 39 L HN 0.625 nan 8.230 nan 0.000 0.454 40 G N 0.751 109.382 108.800 -0.281 0.000 2.153 40 G HA2 -0.286 3.674 3.960 0.000 0.000 0.252 40 G HA3 -0.286 3.674 3.960 0.000 0.000 0.252 40 G C 0.307 174.954 174.900 -0.422 0.000 0.994 40 G CA -0.094 44.824 45.100 -0.304 0.000 0.698 40 G HN 0.224 nan 8.290 nan 0.000 0.521 41 L N 0.859 121.888 121.223 -0.323 0.000 2.483 41 L HA 0.264 4.604 4.340 0.000 0.000 0.275 41 L C 0.912 177.557 176.870 -0.376 0.000 1.220 41 L CA -0.404 54.270 54.840 -0.278 0.000 0.833 41 L CB 0.348 42.315 42.059 -0.155 0.000 1.102 41 L HN 0.209 nan 8.230 nan 0.000 0.490 42 H N 1.723 120.798 119.070 0.009 0.000 2.519 42 H HA 0.181 4.737 4.556 0.000 0.000 0.316 42 H C -0.551 174.786 175.328 0.015 0.000 1.065 42 H CA -0.694 55.367 56.048 0.021 0.000 1.264 42 H CB 1.462 31.248 29.762 0.040 0.000 1.413 42 H HN 0.213 nan 8.280 nan 0.000 0.465 43 V N 3.938 123.895 119.914 0.071 0.000 2.425 43 V HA -0.097 4.023 4.120 0.000 0.000 0.276 43 V C 1.222 177.350 176.094 0.058 0.000 1.017 43 V CA 0.469 62.802 62.300 0.055 0.000 1.062 43 V CB 0.665 32.501 31.823 0.023 0.000 0.997 43 V HN 0.839 nan 8.190 nan 0.000 0.476 44 S N 3.645 119.372 115.700 0.046 0.000 2.406 44 S HA 0.085 4.555 4.470 0.000 0.000 0.224 44 S C 0.023 174.665 174.600 0.069 0.000 1.030 44 S CA 0.758 58.933 58.200 -0.042 0.000 0.958 44 S CB 0.034 63.046 63.200 -0.314 0.000 0.811 44 S HN 0.777 nan 8.310 nan 0.000 0.489 45 Y N 0.635 120.938 120.300 0.006 0.000 2.573 45 Y HA 0.439 4.989 4.550 0.000 0.000 0.328 45 Y C -1.870 174.114 175.900 0.140 0.000 1.170 45 Y CA -0.983 57.134 58.100 0.029 0.000 1.078 45 Y CB 0.733 39.155 38.460 -0.063 0.000 1.341 45 Y HN 0.206 nan 8.280 nan 0.000 0.459 46 E N 2.861 122.625 120.200 -0.727 0.000 2.407 46 E HA 0.607 4.957 4.350 0.000 0.000 0.279 46 E C -2.135 174.133 176.600 -0.553 0.000 1.012 46 E CA -0.915 55.264 56.400 -0.368 0.000 0.800 46 E CB 2.971 32.593 29.700 -0.129 0.000 1.276 46 E HN 0.517 nan 8.360 nan 0.000 0.452 47 D N -0.253 120.035 120.400 -0.187 0.000 2.895 47 D HA 0.104 4.744 4.640 0.000 0.000 0.320 47 D C 0.526 176.813 176.300 -0.021 0.000 1.249 47 D CA -0.627 53.313 54.000 -0.100 0.000 0.997 47 D CB 0.128 40.933 40.800 0.008 0.000 1.430 47 D HN 0.439 nan 8.370 nan 0.000 0.558 48 E N -0.131 120.069 120.200 0.001 0.000 2.478 48 E HA -0.088 4.262 4.350 0.000 0.000 0.198 48 E C 0.025 176.637 176.600 0.020 0.000 1.046 48 E CA 0.724 57.128 56.400 0.007 0.000 0.870 48 E CB -0.456 29.249 29.700 0.009 0.000 0.818 48 E HN 0.425 nan 8.360 nan 0.000 0.527 49 N N 0.133 118.857 118.700 0.040 0.000 2.332 49 N HA 0.078 4.818 4.740 0.000 0.000 0.190 49 N C 0.052 175.583 175.510 0.036 0.000 1.117 49 N CA 0.152 53.226 53.050 0.040 0.000 0.883 49 N CB 0.908 39.427 38.487 0.053 0.000 1.089 49 N HN 0.183 nan 8.380 nan 0.000 0.480 50 Q N 0.266 120.104 119.800 0.064 0.000 2.377 50 Q HA 0.551 4.891 4.340 0.000 0.000 0.279 50 Q C -1.270 174.761 176.000 0.052 0.000 1.049 50 Q CA -0.422 55.399 55.803 0.030 0.000 0.825 50 Q CB 3.115 31.912 28.738 0.099 0.000 1.401 50 Q HN 0.006 nan 8.270 nan 0.000 0.404 51 I N 1.944 122.468 120.570 -0.077 0.000 2.478 51 I HA 0.341 4.511 4.170 0.000 0.000 0.287 51 I C -1.460 174.569 176.117 -0.147 0.000 1.042 51 I CA -0.754 60.535 61.300 -0.017 0.000 1.067 51 I CB 1.202 39.180 38.000 -0.037 0.000 1.233 51 I HN 0.515 nan 8.210 nan 0.000 0.431 52 Y N 6.697 126.985 120.300 -0.021 0.000 2.335 52 Y HA 0.612 5.162 4.550 0.000 0.000 0.339 52 Y C -0.273 175.609 175.900 -0.030 0.000 0.987 52 Y CA -0.573 57.487 58.100 -0.067 0.000 1.140 52 Y CB 1.130 39.595 38.460 0.008 0.000 1.173 52 Y HN 0.291 nan 8.280 nan 0.000 0.486 53 L N 5.082 126.348 121.223 0.072 0.000 2.362 53 L HA 0.751 5.091 4.340 0.000 0.000 0.271 53 L C -0.429 176.521 176.870 0.133 0.000 1.002 53 L CA -1.075 53.809 54.840 0.073 0.000 0.818 53 L CB 2.333 44.394 42.059 0.004 0.000 1.298 53 L HN 0.614 nan 8.230 nan 0.000 0.420 54 R N 0.381 120.959 120.500 0.130 0.000 2.837 54 R HA 0.785 5.125 4.340 0.000 0.000 0.271 54 R C -0.759 175.659 176.300 0.198 0.000 0.993 54 R CA -0.715 55.475 56.100 0.149 0.000 0.931 54 R CB 1.830 32.174 30.300 0.073 0.000 1.206 54 R HN 0.624 nan 8.270 nan 0.000 0.474 55 S N 0.626 116.457 115.700 0.217 0.000 2.669 55 S HA 0.199 4.669 4.470 0.000 0.000 0.270 55 S C 0.651 175.407 174.600 0.259 0.000 1.225 55 S CA -0.799 57.556 58.200 0.259 0.000 0.991 55 S CB 0.517 63.897 63.200 0.300 0.000 0.987 55 S HN 0.599 nan 8.310 nan 0.000 0.552 56 F N 1.345 121.366 119.950 0.119 0.000 2.154 56 F HA -0.083 4.444 4.527 0.000 0.000 0.301 56 F C 2.115 177.944 175.800 0.048 0.000 1.087 56 F CA 1.967 59.990 58.000 0.039 0.000 1.274 56 F CB -0.242 38.805 39.000 0.079 0.000 1.009 56 F HN 0.762 nan 8.300 nan 0.000 0.485 57 E N -0.833 119.462 120.200 0.159 0.000 2.481 57 E HA 0.003 4.353 4.350 0.000 0.000 0.198 57 E C 0.266 176.892 176.600 0.042 0.000 1.027 57 E CA -0.183 56.258 56.400 0.069 0.000 0.900 57 E CB 0.159 29.955 29.700 0.160 0.000 0.993 57 E HN 0.193 nan 8.360 nan 0.000 0.482 58 E N 0.464 120.686 120.200 0.037 0.000 2.383 58 E HA -0.012 4.338 4.350 0.000 0.000 0.264 58 E C 0.029 176.629 176.600 -0.001 0.000 1.050 58 E CA -0.026 56.366 56.400 -0.012 0.000 0.896 58 E CB 0.402 30.077 29.700 -0.042 0.000 0.982 58 E HN 0.153 nan 8.360 nan 0.000 0.424 59 F N 3.278 123.148 119.950 -0.133 0.000 2.784 59 F HA 0.336 4.863 4.527 0.000 0.000 0.323 59 F C 0.445 176.128 175.800 -0.196 0.000 1.085 59 F CA -0.698 57.193 58.000 -0.182 0.000 1.196 59 F CB -0.440 38.407 39.000 -0.254 0.000 1.053 59 F HN 0.346 nan 8.300 nan 0.000 0.578 60 I N -1.031 119.074 120.570 -0.776 0.000 3.021 60 I HA 0.196 4.366 4.170 0.000 0.000 0.303 60 I C 2.067 178.054 176.117 -0.216 0.000 1.044 60 I CA -0.511 60.503 61.300 -0.478 0.000 1.266 60 I CB 0.287 37.990 38.000 -0.496 0.000 1.447 60 I HN 0.087 nan 8.210 nan 0.000 0.593 61 H N 1.897 120.821 119.070 -0.244 0.000 2.357 61 H HA -0.168 4.388 4.556 0.000 0.000 0.296 61 H C -0.110 175.189 175.328 -0.047 0.000 1.108 61 H CA 2.239 58.206 56.048 -0.134 0.000 1.273 61 H CB 0.133 29.837 29.762 -0.097 0.000 1.367 61 H HN 0.823 nan 8.280 nan 0.000 0.498 62 H N -3.582 115.457 119.070 -0.051 0.000 2.950 62 H HA 0.177 4.733 4.556 0.000 0.000 0.307 62 H C -0.519 174.800 175.328 -0.015 0.000 1.403 62 H CA -0.736 55.287 56.048 -0.042 0.000 1.145 62 H CB 0.521 30.301 29.762 0.030 0.000 1.844 62 H HN -0.003 nan 8.280 nan 0.000 0.515 63 N N -0.138 118.681 118.700 0.199 0.000 2.166 63 N HA 0.141 4.882 4.740 0.000 0.000 0.213 63 N C -0.567 175.139 175.510 0.327 0.000 1.222 63 N CA 0.093 53.280 53.050 0.228 0.000 0.900 63 N CB 1.661 40.273 38.487 0.209 0.000 1.055 63 N HN 0.344 nan 8.380 nan 0.000 0.515 64 L N 1.056 122.450 121.223 0.285 0.000 2.505 64 L HA 0.443 4.783 4.340 0.000 0.000 0.266 64 L C -1.542 175.279 176.870 -0.081 0.000 0.954 64 L CA -0.647 54.282 54.840 0.148 0.000 0.852 64 L CB 2.186 44.324 42.059 0.132 0.000 1.282 64 L HN -0.306 nan 8.230 nan 0.000 0.403 65 V N 5.763 125.563 119.914 -0.191 0.000 2.409 65 V HA 0.502 4.622 4.120 0.000 0.000 0.291 65 V C -0.249 175.635 176.094 -0.350 0.000 1.020 65 V CA -0.584 61.419 62.300 -0.494 0.000 0.848 65 V CB 1.654 33.072 31.823 -0.675 0.000 0.990 65 V HN 0.546 nan 8.190 nan 0.000 0.430 66 L N 4.336 125.354 121.223 -0.341 0.000 2.272 66 L HA 0.572 4.912 4.340 0.000 0.000 0.289 66 L C 0.146 176.908 176.870 -0.179 0.000 1.032 66 L CA -0.045 54.659 54.840 -0.227 0.000 0.810 66 L CB 1.481 43.431 42.059 -0.182 0.000 1.205 66 L HN 0.572 nan 8.230 nan 0.000 0.422 67 T N 2.831 117.311 114.554 -0.123 0.000 2.786 67 T HA 0.214 4.564 4.350 0.000 0.000 0.283 67 T C -0.117 174.566 174.700 -0.029 0.000 0.992 67 T CA -0.633 61.419 62.100 -0.079 0.000 0.954 67 T CB 1.566 70.390 68.868 -0.073 0.000 0.934 67 T HN 0.413 nan 8.240 nan 0.000 0.440 68 K N 2.162 122.555 120.400 -0.012 0.000 2.448 68 K HA 0.485 4.805 4.320 0.000 0.000 0.278 68 K C 0.280 176.884 176.600 0.006 0.000 1.009 68 K CA -0.025 56.264 56.287 0.004 0.000 0.995 68 K CB 0.153 32.658 32.500 0.009 0.000 0.917 68 K HN 0.832 nan 8.250 nan 0.000 0.481 69 G N 3.074 111.880 108.800 0.010 0.000 2.608 69 G HA2 0.285 4.245 3.960 0.000 0.000 0.291 69 G HA3 0.285 4.245 3.960 0.000 0.000 0.291 69 G C -2.472 172.432 174.900 0.007 0.000 1.425 69 G CA -0.936 44.169 45.100 0.009 0.000 0.787 69 G HN 0.462 nan 8.290 nan 0.000 0.484 70 P HA 0.090 nan 4.420 nan 0.000 0.218 70 P C 0.341 177.639 177.300 -0.004 0.000 1.152 70 P CA 0.705 63.804 63.100 -0.001 0.000 0.826 70 P CB 0.459 32.158 31.700 -0.002 0.000 0.790 71 V N 0.510 120.423 119.914 -0.001 0.000 2.487 71 V HA 0.568 4.688 4.120 0.000 0.000 0.298 71 V C 0.176 176.277 176.094 0.011 0.000 1.028 71 V CA -1.514 60.783 62.300 -0.005 0.000 0.860 71 V CB 1.267 33.084 31.823 -0.010 0.000 0.991 71 V HN 0.116 nan 8.190 nan 0.000 0.427 72 A N 3.774 126.595 122.820 0.001 0.000 2.524 72 A HA 0.723 5.043 4.320 0.000 0.000 0.250 72 A C 0.480 178.136 177.584 0.119 0.000 1.078 72 A CA 0.864 52.925 52.037 0.041 0.000 0.761 72 A CB -0.155 18.762 19.000 -0.138 0.000 1.012 72 A HN 1.881 nan 8.150 nan 0.000 0.500 73 A N 1.902 124.868 122.820 0.243 0.000 2.540 73 A HA 0.573 4.893 4.320 0.000 0.000 0.291 73 A C -1.183 176.421 177.584 0.033 0.000 1.083 73 A CA -0.574 51.570 52.037 0.178 0.000 0.650 73 A CB 0.299 19.329 19.000 0.050 0.000 1.292 73 A HN 1.889 nan 8.150 nan 0.000 0.435 74 L N 0.569 121.773 121.223 -0.033 0.000 2.281 74 L HA 0.579 4.919 4.340 0.000 0.000 0.285 74 L C 0.958 177.768 176.870 -0.099 0.000 1.074 74 L CA 0.250 55.016 54.840 -0.122 0.000 0.817 74 L CB 0.718 42.715 42.059 -0.103 0.000 1.168 74 L HN 0.827 nan 8.230 nan 0.000 0.434 75 K N 3.837 124.166 120.400 -0.119 0.000 2.352 75 K HA 0.522 4.842 4.320 0.000 0.000 0.194 75 K C -0.286 176.229 176.600 -0.142 0.000 1.038 75 K CA 0.585 56.810 56.287 -0.103 0.000 1.023 75 K CB 0.375 32.828 32.500 -0.079 0.000 0.840 75 K HN 0.774 nan 8.250 nan 0.000 0.519 76 A N 1.200 123.905 122.820 -0.193 0.000 2.580 76 A HA 0.346 4.666 4.320 0.000 0.000 0.301 76 A C -1.394 175.925 177.584 -0.442 0.000 1.054 76 A CA -0.941 50.935 52.037 -0.268 0.000 0.751 76 A CB 0.614 19.452 19.000 -0.271 0.000 1.275 76 A HN 0.192 nan 8.150 nan 0.000 0.403 77 M N 1.690 120.955 119.600 -0.558 0.000 2.125 77 M HA 0.785 5.265 4.480 0.000 0.000 0.321 77 M C -0.148 175.574 176.300 -0.964 0.000 0.983 77 M CA -0.499 54.198 55.300 -1.005 0.000 0.934 77 M CB 1.592 33.317 32.600 -1.458 0.000 1.542 77 M HN 1.147 nan 8.290 nan 0.000 0.424 78 A N 3.786 126.027 122.820 -0.964 0.000 2.305 78 A HA 0.880 5.200 4.320 0.000 0.000 0.322 78 A C -1.402 175.777 177.584 -0.675 0.000 1.187 78 A CA -0.457 51.112 52.037 -0.779 0.000 0.825 78 A CB 0.573 18.995 19.000 -0.963 0.000 1.164 78 A HN 0.800 nan 8.150 nan 0.000 0.498 79 F N 0.780 120.530 119.950 -0.334 0.000 2.480 79 F HA 0.579 5.106 4.527 0.000 0.000 0.329 79 F C 0.717 176.333 175.800 -0.307 0.000 1.091 79 F CA -0.424 57.434 58.000 -0.237 0.000 0.972 79 F CB 1.891 40.737 39.000 -0.256 0.000 1.150 79 F HN 0.640 nan 8.300 nan 0.000 0.467 80 R N 2.076 122.459 120.500 -0.196 0.000 2.404 80 R HA 0.720 5.060 4.340 0.000 0.000 0.291 80 R C -1.046 175.143 176.300 -0.184 0.000 1.025 80 R CA -0.628 55.112 56.100 -0.599 0.000 0.991 80 R CB 1.247 31.229 30.300 -0.532 0.000 1.053 80 R HN 0.628 nan 8.270 nan 0.000 0.479 81 V N 1.432 121.277 119.914 -0.115 0.000 2.975 81 V HA 0.441 4.561 4.120 0.000 0.000 0.318 81 V C 1.156 177.342 176.094 0.152 0.000 1.077 81 V CA -0.823 61.511 62.300 0.057 0.000 1.000 81 V CB 1.794 33.685 31.823 0.113 0.000 1.066 81 V HN 0.925 nan 8.190 nan 0.000 0.452 82 R N 0.679 121.245 120.500 0.110 0.000 2.115 82 R HA 0.043 4.383 4.340 0.000 0.000 0.230 82 R C 0.783 177.141 176.300 0.097 0.000 1.111 82 R CA 1.660 57.844 56.100 0.140 0.000 0.976 82 R CB -0.041 30.284 30.300 0.042 0.000 0.870 82 R HN 1.059 nan 8.270 nan 0.000 0.445 83 T N -5.210 109.291 114.554 -0.089 0.000 2.864 83 T HA 0.360 4.710 4.350 0.000 0.000 0.299 83 T C -2.455 171.971 174.700 -0.457 0.000 1.166 83 T CA -1.884 59.917 62.100 -0.499 0.000 1.007 83 T CB 2.209 70.904 68.868 -0.287 0.000 1.219 83 T HN -0.265 nan 8.240 nan 0.000 0.506 84 P HA -0.053 nan 4.420 nan 0.000 0.215 84 P C 1.080 178.339 177.300 -0.067 0.000 1.153 84 P CA 1.151 64.120 63.100 -0.218 0.000 0.853 84 P CB 0.013 31.593 31.700 -0.201 0.000 0.788 85 E N -0.532 119.609 120.200 -0.100 0.000 2.267 85 E HA -0.173 4.177 4.350 0.000 0.000 0.197 85 E C 1.618 178.205 176.600 -0.021 0.000 0.998 85 E CA 0.967 57.340 56.400 -0.045 0.000 0.830 85 E CB -1.079 28.587 29.700 -0.056 0.000 0.751 85 E HN 0.338 nan 8.360 nan 0.000 0.491 86 D N -0.294 120.088 120.400 -0.030 0.000 2.264 86 D HA -0.088 4.552 4.640 0.000 0.000 0.208 86 D C 1.679 177.995 176.300 0.026 0.000 0.966 86 D CA 0.641 54.632 54.000 -0.014 0.000 0.864 86 D CB 0.231 41.023 40.800 -0.012 0.000 0.933 86 D HN 0.102 nan 8.370 nan 0.000 0.499 87 V N 1.450 121.413 119.914 0.081 0.000 2.515 87 V HA -0.175 3.946 4.120 0.000 0.000 0.250 87 V C 1.942 178.095 176.094 0.099 0.000 1.058 87 V CA 1.353 63.736 62.300 0.138 0.000 1.064 87 V CB -0.277 31.663 31.823 0.197 0.000 0.675 87 V HN 0.046 nan 8.190 nan 0.000 0.461 88 D N 0.401 120.842 120.400 0.067 0.000 2.117 88 D HA -0.140 4.500 4.640 0.000 0.000 0.197 88 D C 2.227 178.559 176.300 0.053 0.000 0.987 88 D CA 1.173 55.210 54.000 0.060 0.000 0.829 88 D CB -0.137 40.687 40.800 0.040 0.000 0.961 88 D HN 0.443 nan 8.370 nan 0.000 0.460 89 K N 0.846 121.260 120.400 0.024 0.000 2.026 89 K HA -0.072 4.248 4.320 0.000 0.000 0.208 89 K C 2.203 178.816 176.600 0.021 0.000 1.048 89 K CA 1.176 57.470 56.287 0.013 0.000 0.929 89 K CB -0.122 32.358 32.500 -0.034 0.000 0.713 89 K HN 0.010 nan 8.250 nan 0.000 0.439 90 A N 1.603 124.397 122.820 -0.043 0.000 1.940 90 A HA -0.252 4.068 4.320 0.000 0.000 0.219 90 A C 2.103 179.790 177.584 0.171 0.000 1.176 90 A CA 1.832 53.820 52.037 -0.082 0.000 0.631 90 A CB -0.460 18.322 19.000 -0.363 0.000 0.814 90 A HN 0.451 nan 8.150 nan 0.000 0.446 91 E N -0.106 120.183 120.200 0.148 0.000 2.031 91 E HA -0.091 4.259 4.350 0.000 0.000 0.193 91 E C 2.166 178.872 176.600 0.177 0.000 0.994 91 E CA 1.198 57.706 56.400 0.180 0.000 0.800 91 E CB -0.341 29.443 29.700 0.141 0.000 0.752 91 E HN 0.495 nan 8.360 nan 0.000 0.447 92 A N 0.444 123.344 122.820 0.132 0.000 1.859 92 A HA -0.258 4.062 4.320 0.000 0.000 0.217 92 A C 2.150 179.805 177.584 0.118 0.000 1.198 92 A CA 1.848 53.947 52.037 0.103 0.000 0.629 92 A CB -1.373 17.674 19.000 0.079 0.000 0.830 92 A HN 0.603 nan 8.150 nan 0.000 0.446 93 Y N -1.190 119.102 120.300 -0.012 0.000 2.069 93 Y HA -0.332 4.218 4.550 0.000 0.000 0.278 93 Y C 2.262 178.084 175.900 -0.130 0.000 1.175 93 Y CA 2.530 60.572 58.100 -0.096 0.000 1.134 93 Y CB -0.482 37.878 38.460 -0.167 0.000 0.965 93 Y HN 0.419 nan 8.280 nan 0.000 0.498 94 Y N -0.343 120.079 120.300 0.204 0.000 2.509 94 Y HA -0.158 4.392 4.550 0.000 0.000 0.293 94 Y C 2.457 178.384 175.900 0.045 0.000 1.133 94 Y CA 1.269 59.450 58.100 0.134 0.000 1.283 94 Y CB -0.248 38.318 38.460 0.177 0.000 1.001 94 Y HN 0.257 nan 8.280 nan 0.000 0.555 95 Q N -0.215 119.675 119.800 0.151 0.000 2.096 95 Q HA -0.189 4.151 4.340 0.000 0.000 0.197 95 Q C 2.076 178.078 176.000 0.003 0.000 0.964 95 Q CA 1.180 57.031 55.803 0.078 0.000 0.838 95 Q CB -0.005 28.777 28.738 0.074 0.000 0.906 95 Q HN 0.505 nan 8.270 nan 0.000 0.444 96 E N 0.565 120.734 120.200 -0.052 0.000 2.204 96 E HA -0.153 4.197 4.350 0.000 0.000 0.195 96 E C 1.380 177.896 176.600 -0.141 0.000 0.990 96 E CA 0.555 56.890 56.400 -0.109 0.000 0.821 96 E CB 0.107 29.705 29.700 -0.169 0.000 0.750 96 E HN 0.311 nan 8.360 nan 0.000 0.477 97 L N -0.258 120.864 121.223 -0.168 0.000 2.599 97 L HA 0.145 4.485 4.340 0.000 0.000 0.230 97 L C 1.215 178.041 176.870 -0.074 0.000 1.141 97 L CA 0.331 55.074 54.840 -0.161 0.000 0.877 97 L CB -0.029 41.906 42.059 -0.207 0.000 1.009 97 L HN 0.286 nan 8.230 nan 0.000 0.447 98 G N -0.228 108.551 108.800 -0.036 0.000 2.273 98 G HA2 -0.269 3.691 3.960 0.000 0.000 0.280 98 G HA3 -0.269 3.691 3.960 0.000 0.000 0.280 98 G C 0.098 175.007 174.900 0.015 0.000 1.047 98 G CA 0.051 45.144 45.100 -0.011 0.000 0.869 98 G HN 0.359 nan 8.290 nan 0.000 0.502 99 C N -0.479 118.861 119.300 0.065 0.000 2.364 99 C HA 0.673 5.133 4.460 0.000 0.000 0.356 99 C C 1.246 176.288 174.990 0.087 0.000 1.201 99 C CA -0.934 58.140 59.018 0.093 0.000 2.227 99 C CB 1.254 29.123 27.740 0.217 0.000 2.387 99 C HN 0.693 nan 8.230 nan 0.000 0.546 100 R N 1.674 122.207 120.500 0.056 0.000 2.351 100 R HA 0.350 4.690 4.340 0.000 0.000 0.318 100 R C -0.102 176.237 176.300 0.065 0.000 1.055 100 R CA 0.467 56.597 56.100 0.050 0.000 0.968 100 R CB 0.326 30.641 30.300 0.025 0.000 0.974 100 R HN 0.951 nan 8.270 nan 0.000 0.439 101 T N 0.702 115.309 114.554 0.088 0.000 2.841 101 T HA 0.351 4.701 4.350 0.000 0.000 0.283 101 T C -0.634 174.143 174.700 0.128 0.000 1.000 101 T CA -0.899 61.267 62.100 0.109 0.000 0.977 101 T CB 1.889 70.842 68.868 0.141 0.000 0.979 101 T HN 0.654 nan 8.240 nan 0.000 0.446 102 E N 1.418 121.722 120.200 0.173 0.000 2.224 102 E HA 0.514 4.864 4.350 0.000 0.000 0.265 102 E C -0.927 175.888 176.600 0.358 0.000 0.878 102 E CA -0.876 55.672 56.400 0.246 0.000 0.759 102 E CB 1.795 31.677 29.700 0.304 0.000 1.164 102 E HN 0.642 nan 8.360 nan 0.000 0.414 103 R N 2.713 123.364 120.500 0.252 0.000 2.732 103 R HA 0.492 4.832 4.340 0.000 0.000 0.278 103 R C -1.043 175.305 176.300 0.080 0.000 0.976 103 R CA -0.437 55.798 56.100 0.225 0.000 0.963 103 R CB 1.163 31.555 30.300 0.154 0.000 1.150 103 R HN 0.434 nan 8.270 nan 0.000 0.478 104 R N 3.477 123.980 120.500 0.004 0.000 2.605 104 R HA 0.159 4.499 4.340 0.000 0.000 0.291 104 R C -0.125 176.131 176.300 -0.073 0.000 1.226 104 R CA -0.601 55.388 56.100 -0.186 0.000 0.981 104 R CB 1.527 31.438 30.300 -0.649 0.000 1.215 104 R HN 0.686 nan 8.270 nan 0.000 0.428 105 K N 0.358 120.739 120.400 -0.031 0.000 2.281 105 K HA -0.121 4.199 4.320 0.000 0.000 0.203 105 K C 0.402 176.996 176.600 -0.009 0.000 1.046 105 K CA 1.069 57.361 56.287 0.008 0.000 0.938 105 K CB 0.230 32.736 32.500 0.010 0.000 0.737 105 K HN 0.381 nan 8.250 nan 0.000 0.458 106 D N -0.063 120.299 120.400 -0.063 0.000 2.340 106 D HA 0.115 4.755 4.640 0.000 0.000 0.217 106 D C 0.530 176.773 176.300 -0.095 0.000 1.081 106 D CA 0.442 54.398 54.000 -0.073 0.000 0.842 106 D CB 0.563 41.311 40.800 -0.087 0.000 0.934 106 D HN 0.274 nan 8.370 nan 0.000 0.511 107 G N 0.330 109.069 108.800 -0.102 0.000 2.787 107 G HA2 -0.282 3.678 3.960 0.000 0.000 0.685 107 G HA3 -0.282 3.678 3.960 0.000 0.000 0.685 107 G C 0.104 174.887 174.900 -0.196 0.000 1.437 107 G CA -0.708 44.355 45.100 -0.062 0.000 0.872 107 G HN 0.155 nan 8.290 nan 0.000 0.566 108 F N 0.052 120.024 119.950 0.036 0.000 2.656 108 F HA 0.407 4.935 4.527 0.000 0.000 0.291 108 F C 1.621 177.439 175.800 0.031 0.000 1.122 108 F CA 0.956 58.979 58.000 0.039 0.000 1.427 108 F CB 0.635 39.672 39.000 0.061 0.000 1.125 108 F HN 0.774 nan 8.300 nan 0.000 0.583 109 V N -3.104 116.918 119.914 0.181 0.000 3.114 109 V HA 0.467 4.587 4.120 0.000 0.000 0.308 109 V C -0.406 175.687 176.094 -0.000 0.000 1.168 109 V CA -1.872 60.509 62.300 0.135 0.000 1.015 109 V CB 1.593 33.505 31.823 0.149 0.000 1.050 109 V HN -0.133 nan 8.190 nan 0.000 0.433 110 K N 0.977 121.311 120.400 -0.111 0.000 2.380 110 K HA 0.467 4.787 4.320 0.000 0.000 0.267 110 K C 1.252 177.481 176.600 -0.619 0.000 0.990 110 K CA 0.971 56.964 56.287 -0.491 0.000 0.946 110 K CB 0.415 32.364 32.500 -0.918 0.000 0.937 110 K HN 1.675 nan 8.250 nan 0.000 0.491 111 G N 1.100 109.462 108.800 -0.731 0.000 2.225 111 G HA2 -0.211 3.749 3.960 0.000 0.000 0.254 111 G HA3 -0.211 3.749 3.960 0.000 0.000 0.254 111 G C 0.023 174.700 174.900 -0.371 0.000 0.988 111 G CA -0.170 44.433 45.100 -0.828 0.000 0.625 111 G HN 0.421 nan 8.290 nan 0.000 0.527 112 I N 1.348 121.758 120.570 -0.267 0.000 2.474 112 I HA 0.608 4.778 4.170 0.000 0.000 0.294 112 I C 1.280 177.352 176.117 -0.075 0.000 1.005 112 I CA -0.073 61.099 61.300 -0.213 0.000 1.113 112 I CB 0.972 38.807 38.000 -0.275 0.000 1.289 112 I HN 0.130 nan 8.210 nan 0.000 0.436 113 G N 3.674 112.485 108.800 0.018 0.000 2.928 113 G HA2 0.025 3.985 3.960 0.000 0.000 0.163 113 G HA3 0.025 3.985 3.960 0.000 0.000 0.163 113 G C -0.413 174.562 174.900 0.125 0.000 1.573 113 G CA -0.091 45.049 45.100 0.066 0.000 1.084 113 G HN 0.586 nan 8.290 nan 0.000 0.569 114 D N 0.793 121.289 120.400 0.160 0.000 2.426 114 D HA 0.412 5.052 4.640 0.000 0.000 0.261 114 D C 0.100 176.568 176.300 0.280 0.000 1.245 114 D CA 0.586 54.692 54.000 0.177 0.000 0.917 114 D CB 0.192 41.091 40.800 0.165 0.000 1.123 114 D HN 0.515 nan 8.370 nan 0.000 0.508 115 A N 3.652 126.649 122.820 0.295 0.000 2.435 115 A HA 0.635 4.955 4.320 0.000 0.000 0.304 115 A C -1.566 176.318 177.584 0.500 0.000 1.064 115 A CA -0.875 51.427 52.037 0.442 0.000 0.727 115 A CB 1.477 20.792 19.000 0.526 0.000 1.284 115 A HN 0.553 nan 8.150 nan 0.000 0.415 116 L N 1.532 123.030 121.223 0.458 0.000 2.333 116 L HA 0.696 5.036 4.340 0.000 0.000 0.280 116 L C -0.194 176.840 176.870 0.272 0.000 1.004 116 L CA -0.107 54.971 54.840 0.397 0.000 0.820 116 L CB 1.291 43.559 42.059 0.349 0.000 1.247 116 L HN 0.774 nan 8.230 nan 0.000 0.416 117 R N 3.706 124.274 120.500 0.114 0.000 2.732 117 R HA 0.907 5.247 4.340 0.000 0.000 0.278 117 R C -1.368 174.919 176.300 -0.022 0.000 0.976 117 R CA -0.824 55.189 56.100 -0.145 0.000 0.963 117 R CB 2.359 32.264 30.300 -0.659 0.000 1.150 117 R HN 0.595 nan 8.270 nan 0.000 0.478 118 V N -1.832 118.052 119.914 -0.050 0.000 3.120 118 V HA 0.398 4.518 4.120 0.000 0.000 0.303 118 V C -1.032 175.022 176.094 -0.065 0.000 1.238 118 V CA -1.057 61.211 62.300 -0.054 0.000 1.008 118 V CB 2.324 34.041 31.823 -0.177 0.000 1.064 118 V HN 0.759 nan 8.190 nan 0.000 0.434 119 E N 3.388 123.562 120.200 -0.043 0.000 1.993 119 E HA 0.263 4.613 4.350 0.000 0.000 0.271 119 E C -0.703 175.875 176.600 -0.036 0.000 1.008 119 E CA -0.471 55.899 56.400 -0.050 0.000 0.814 119 E CB 0.775 30.448 29.700 -0.046 0.000 1.098 119 E HN 0.910 nan 8.360 nan 0.000 0.407 120 D N 3.048 123.410 120.400 -0.064 0.000 2.363 120 D HA 0.015 4.655 4.640 0.000 0.000 0.240 120 D C -1.654 174.596 176.300 -0.084 0.000 1.236 120 D CA -1.786 52.217 54.000 0.004 0.000 0.927 120 D CB 0.711 41.484 40.800 -0.045 0.000 1.150 120 D HN 0.015 nan 8.370 nan 0.000 0.458 121 P HA -0.097 nan 4.420 nan 0.000 0.218 121 P C 0.946 178.121 177.300 -0.209 0.000 1.146 121 P CA 1.291 64.222 63.100 -0.281 0.000 0.820 121 P CB 0.034 31.406 31.700 -0.547 0.000 0.778 122 L N -3.159 117.977 121.223 -0.145 0.000 2.628 122 L HA 0.348 4.688 4.340 0.000 0.000 0.229 122 L C 1.467 178.250 176.870 -0.146 0.000 1.137 122 L CA 0.481 55.305 54.840 -0.027 0.000 0.909 122 L CB -0.753 41.438 42.059 0.220 0.000 1.137 122 L HN 0.108 nan 8.230 nan 0.000 0.470 123 G N -0.184 108.508 108.800 -0.180 0.000 2.175 123 G HA2 -0.285 3.675 3.960 0.000 0.000 0.244 123 G HA3 -0.285 3.675 3.960 0.000 0.000 0.244 123 G C 0.054 174.721 174.900 -0.388 0.000 0.982 123 G CA -0.429 44.496 45.100 -0.292 0.000 0.641 123 G HN 0.194 nan 8.290 nan 0.000 0.527 124 F N 2.172 122.032 119.950 -0.150 0.000 2.385 124 F HA 0.507 5.034 4.527 0.000 0.000 0.336 124 F C -1.505 174.224 175.800 -0.120 0.000 1.100 124 F CA -2.284 55.638 58.000 -0.131 0.000 1.116 124 F CB 1.525 40.460 39.000 -0.109 0.000 1.166 124 F HN -0.142 nan 8.300 nan 0.000 0.511 125 P HA 0.085 nan 4.420 nan 0.000 0.280 125 P C -1.369 176.005 177.300 0.123 0.000 1.386 125 P CA -0.001 63.118 63.100 0.031 0.000 0.899 125 P CB 0.136 31.802 31.700 -0.056 0.000 1.098 126 Y N 1.515 121.737 120.300 -0.130 0.000 2.334 126 Y HA 0.414 4.964 4.550 0.000 0.000 0.328 126 Y C 0.952 176.655 175.900 -0.329 0.000 1.130 126 Y CA -1.453 56.517 58.100 -0.216 0.000 1.163 126 Y CB 1.546 39.937 38.460 -0.114 0.000 1.207 126 Y HN 0.400 nan 8.280 nan 0.000 0.471 127 E N 2.711 122.690 120.200 -0.369 0.000 2.222 127 E HA 0.547 4.897 4.350 0.000 0.000 0.267 127 E C -1.989 174.371 176.600 -0.399 0.000 0.884 127 E CA -0.519 55.723 56.400 -0.263 0.000 0.764 127 E CB 1.070 30.648 29.700 -0.204 0.000 1.169 127 E HN 0.392 nan 8.360 nan 0.000 0.413 128 F N 4.571 124.644 119.950 0.204 0.000 2.507 128 F HA 0.545 5.072 4.527 0.000 0.000 0.325 128 F C -0.480 175.496 175.800 0.293 0.000 1.116 128 F CA -0.706 57.416 58.000 0.203 0.000 0.930 128 F CB 1.228 40.320 39.000 0.152 0.000 1.146 128 F HN 0.411 nan 8.300 nan 0.000 0.447 129 F N 1.439 121.561 119.950 0.287 0.000 2.686 129 F HA 0.614 5.141 4.527 0.000 0.000 0.311 129 F C -1.024 174.942 175.800 0.276 0.000 1.128 129 F CA -1.277 56.885 58.000 0.269 0.000 0.946 129 F CB 1.165 40.299 39.000 0.224 0.000 1.336 129 F HN 0.381 nan 8.300 nan 0.000 0.457 130 F N 0.659 120.683 119.950 0.124 0.000 2.532 130 F HA 0.463 4.990 4.527 0.000 0.000 0.276 130 F C 0.394 176.368 175.800 0.290 0.000 0.911 130 F CA 0.353 58.378 58.000 0.043 0.000 1.196 130 F CB 0.060 39.101 39.000 0.069 0.000 1.087 130 F HN 0.508 nan 8.300 nan 0.000 0.775 131 E N 1.901 122.295 120.200 0.324 0.000 2.415 131 E HA 0.291 4.641 4.350 0.000 0.000 0.263 131 E C -0.452 176.245 176.600 0.161 0.000 0.995 131 E CA 0.397 56.898 56.400 0.168 0.000 0.915 131 E CB 0.712 30.562 29.700 0.250 0.000 0.951 131 E HN 0.178 nan 8.360 nan 0.000 0.449 132 T N 1.618 116.199 114.554 0.046 0.000 2.932 132 T HA 0.184 4.534 4.350 0.000 0.000 0.318 132 T C -0.813 173.917 174.700 0.050 0.000 1.265 132 T CA -0.758 61.348 62.100 0.011 0.000 1.036 132 T CB 1.525 70.406 68.868 0.021 0.000 1.209 132 T HN 0.310 nan 8.240 nan 0.000 0.484 133 T N 4.417 118.974 114.554 0.006 0.000 2.834 133 T HA 0.305 4.655 4.350 0.000 0.000 0.298 133 T C -0.261 174.584 174.700 0.241 0.000 0.966 133 T CA -0.033 62.112 62.100 0.076 0.000 1.141 133 T CB -0.103 68.778 68.868 0.022 0.000 0.905 133 T HN 0.501 nan 8.240 nan 0.000 0.535 134 H N 1.409 120.522 119.070 0.072 0.000 2.582 134 H HA 0.507 5.063 4.556 0.000 0.000 0.345 134 H C 0.495 175.879 175.328 0.095 0.000 1.104 134 H CA -0.721 55.401 56.048 0.122 0.000 1.390 134 H CB 0.539 30.395 29.762 0.157 0.000 1.461 134 H HN 0.475 nan 8.280 nan 0.000 0.551 135 V N -0.424 119.596 119.914 0.177 0.000 3.158 135 V HA 0.378 4.498 4.120 0.000 0.000 0.311 135 V C 0.284 176.422 176.094 0.072 0.000 1.181 135 V CA -1.343 61.014 62.300 0.094 0.000 1.054 135 V CB 1.924 33.757 31.823 0.017 0.000 1.085 135 V HN 0.750 nan 8.190 nan 0.000 0.446 136 E N 1.355 121.575 120.200 0.033 0.000 2.498 136 E HA 0.051 4.401 4.350 0.000 0.000 0.252 136 E C 0.098 176.688 176.600 -0.017 0.000 1.025 136 E CA -0.140 56.266 56.400 0.009 0.000 0.938 136 E CB 0.417 30.108 29.700 -0.015 0.000 0.947 136 E HN 0.615 nan 8.360 nan 0.000 0.478 137 R N 4.990 125.493 120.500 0.006 0.000 2.351 137 R HA 0.043 4.383 4.340 0.000 0.000 0.318 137 R C 0.484 176.747 176.300 -0.062 0.000 1.055 137 R CA -0.112 55.983 56.100 -0.007 0.000 0.968 137 R CB 0.283 30.583 30.300 0.000 0.000 0.974 137 R HN 0.629 nan 8.270 nan 0.000 0.439 138 L N 5.573 126.638 121.223 -0.264 0.000 2.672 138 L HA 0.040 4.380 4.340 0.000 0.000 0.236 138 L C 1.635 177.915 176.870 -0.984 0.000 1.186 138 L CA -0.329 54.181 54.840 -0.552 0.000 0.977 138 L CB -0.569 41.065 42.059 -0.708 0.000 1.203 138 L HN 0.738 nan 8.230 nan 0.000 0.448 139 H N -0.287 118.352 119.070 -0.719 0.000 2.489 139 H HA -0.109 4.447 4.556 0.000 0.000 0.295 139 H C 1.318 176.374 175.328 -0.454 0.000 1.082 139 H CA 1.078 56.767 56.048 -0.598 0.000 1.295 139 H CB -0.112 29.558 29.762 -0.152 0.000 1.380 139 H HN 0.447 nan 8.280 nan 0.000 0.548 140 M N 0.653 119.752 119.600 -0.836 0.000 2.484 140 M HA 0.209 4.689 4.480 0.000 0.000 0.307 140 M C 0.113 176.124 176.300 -0.481 0.000 1.149 140 M CA -0.196 54.686 55.300 -0.697 0.000 0.972 140 M CB 0.884 33.185 32.600 -0.498 0.000 1.400 140 M HN -0.128 nan 8.290 nan 0.000 0.508 141 R N 0.372 120.625 120.500 -0.411 0.000 4.496 141 R HA 0.111 4.451 4.340 0.000 0.000 0.211 141 R C -0.000 176.394 176.300 0.156 0.000 1.738 141 R CA 0.013 56.049 56.100 -0.108 0.000 1.528 141 R CB -0.922 29.288 30.300 -0.150 0.000 1.414 141 R HN 0.360 nan 8.270 nan 0.000 0.812 142 Y N 0.563 121.002 120.300 0.232 0.000 2.483 142 Y HA -0.186 4.364 4.550 0.000 0.000 0.291 142 Y C 1.849 177.860 175.900 0.185 0.000 1.143 142 Y CA 1.219 59.438 58.100 0.199 0.000 1.289 142 Y CB 0.010 38.495 38.460 0.040 0.000 0.983 142 Y HN 0.383 nan 8.280 nan 0.000 0.556 143 D N -0.556 120.004 120.400 0.268 0.000 2.317 143 D HA -0.103 4.537 4.640 0.000 0.000 0.211 143 D C 1.392 177.814 176.300 0.203 0.000 0.966 143 D CA 0.891 55.007 54.000 0.194 0.000 0.876 143 D CB -0.386 40.493 40.800 0.131 0.000 0.927 143 D HN 0.383 nan 8.370 nan 0.000 0.519 144 L N -1.161 120.221 121.223 0.265 0.000 2.638 144 L HA 0.167 4.507 4.340 0.000 0.000 0.232 144 L C 0.353 177.409 176.870 0.310 0.000 1.099 144 L CA -0.590 54.421 54.840 0.285 0.000 0.883 144 L CB -0.165 42.085 42.059 0.318 0.000 1.136 144 L HN -0.127 nan 8.230 nan 0.000 0.492 145 Y N 2.938 123.327 120.300 0.149 0.000 2.745 145 Y HA -0.026 4.524 4.550 0.000 0.000 0.335 145 Y C 1.098 176.984 175.900 -0.023 0.000 1.212 145 Y CA -0.490 57.563 58.100 -0.079 0.000 1.535 145 Y CB 0.416 38.855 38.460 -0.034 0.000 1.220 145 Y HN 0.115 nan 8.280 nan 0.000 0.531 146 S N 3.760 119.238 115.700 -0.369 0.000 2.687 146 S HA 0.616 5.086 4.470 0.000 0.000 0.283 146 S C 1.044 175.456 174.600 -0.312 0.000 1.170 146 S CA -0.507 57.551 58.200 -0.237 0.000 1.008 146 S CB 1.640 64.718 63.200 -0.203 0.000 1.026 146 S HN 0.897 nan 8.310 nan 0.000 0.541 147 A N 1.210 123.957 122.820 -0.121 0.000 2.070 147 A HA 0.240 4.560 4.320 0.000 0.000 0.220 147 A C 1.596 179.122 177.584 -0.096 0.000 1.159 147 A CA 1.133 53.143 52.037 -0.045 0.000 0.656 147 A CB -1.131 17.880 19.000 0.018 0.000 0.800 147 A HN 1.278 nan 8.150 nan 0.000 0.453 148 G N -0.508 108.187 108.800 -0.176 0.000 4.044 148 G HA2 0.393 4.353 3.960 0.000 0.000 0.297 148 G HA3 0.393 4.353 3.960 0.000 0.000 0.297 148 G C -0.178 174.563 174.900 -0.265 0.000 1.101 148 G CA -0.185 44.811 45.100 -0.174 0.000 0.884 148 G HN 0.305 nan 8.290 nan 0.000 0.538 149 E N 1.023 120.957 120.200 -0.443 0.000 2.558 149 E HA 0.073 4.423 4.350 0.000 0.000 0.255 149 E C 0.296 176.713 176.600 -0.305 0.000 0.968 149 E CA 0.145 56.246 56.400 -0.498 0.000 0.939 149 E CB 0.238 29.308 29.700 -1.051 0.000 0.921 149 E HN 0.214 nan 8.360 nan 0.000 0.477 150 L N 5.757 126.863 121.223 -0.196 0.000 2.278 150 L HA 0.128 4.468 4.340 0.000 0.000 0.287 150 L C 1.272 178.156 176.870 0.023 0.000 1.072 150 L CA -0.533 54.251 54.840 -0.093 0.000 0.819 150 L CB 0.819 42.755 42.059 -0.204 0.000 1.176 150 L HN 0.601 nan 8.230 nan 0.000 0.435 151 V N 0.803 120.733 119.914 0.027 0.000 3.307 151 V HA 0.272 4.392 4.120 0.000 0.000 0.253 151 V C 0.847 177.042 176.094 0.169 0.000 1.149 151 V CA 0.269 62.630 62.300 0.102 0.000 1.112 151 V CB -0.136 31.602 31.823 -0.142 0.000 0.777 151 V HN 0.825 nan 8.190 nan 0.000 0.464 152 R N -0.292 120.313 120.500 0.174 0.000 2.739 152 R HA 0.619 4.959 4.340 0.000 0.000 0.271 152 R C -1.876 174.488 176.300 0.107 0.000 1.010 152 R CA -0.846 55.334 56.100 0.132 0.000 0.897 152 R CB 2.275 32.617 30.300 0.070 0.000 1.236 152 R HN 0.237 nan 8.270 nan 0.000 0.466 153 L N 1.071 122.240 121.223 -0.091 0.000 2.292 153 L HA 0.281 4.621 4.340 0.000 0.000 0.284 153 L C 0.110 176.724 176.870 -0.425 0.000 1.065 153 L CA 0.547 55.082 54.840 -0.507 0.000 0.806 153 L CB 1.306 43.067 42.059 -0.497 0.000 1.175 153 L HN 0.763 nan 8.230 nan 0.000 0.431 154 D N 1.972 122.042 120.400 -0.551 0.000 2.525 154 D HA 0.115 4.755 4.640 0.000 0.000 0.248 154 D C -0.232 175.766 176.300 -0.504 0.000 1.000 154 D CA 0.983 54.720 54.000 -0.438 0.000 0.923 154 D CB 0.348 40.901 40.800 -0.411 0.000 1.101 154 D HN 0.762 nan 8.370 nan 0.000 0.493 155 H N -3.421 115.217 119.070 -0.719 0.000 2.904 155 H HA 0.244 4.800 4.556 0.000 0.000 0.290 155 H C -1.528 173.346 175.328 -0.756 0.000 1.437 155 H CA -0.848 54.719 56.048 -0.802 0.000 1.147 155 H CB -0.219 29.033 29.762 -0.849 0.000 1.824 155 H HN -0.102 nan 8.280 nan 0.000 0.505 156 F N 0.208 120.121 119.950 -0.063 0.000 2.594 156 F HA 0.488 5.015 4.527 0.000 0.000 0.335 156 F C 0.357 176.115 175.800 -0.070 0.000 1.058 156 F CA -0.905 57.014 58.000 -0.135 0.000 0.981 156 F CB 1.505 40.367 39.000 -0.230 0.000 1.289 156 F HN 0.539 nan 8.300 nan 0.000 0.490 157 N N 1.104 119.771 118.700 -0.055 0.000 2.519 157 N HA 0.197 4.937 4.740 0.000 0.000 0.291 157 N C -1.850 173.523 175.510 -0.228 0.000 1.107 157 N CA -0.423 52.485 53.050 -0.236 0.000 0.904 157 N CB 1.543 39.706 38.487 -0.540 0.000 1.500 157 N HN 0.701 nan 8.380 nan 0.000 0.510 158 Q N 1.154 120.799 119.800 -0.258 0.000 2.245 158 Q HA 0.524 4.864 4.340 0.000 0.000 0.256 158 Q C -0.368 175.570 176.000 -0.103 0.000 0.942 158 Q CA -0.927 54.703 55.803 -0.288 0.000 0.896 158 Q CB 2.554 30.823 28.738 -0.782 0.000 1.272 158 Q HN 0.247 nan 8.270 nan 0.000 0.442 159 V N 1.895 121.875 119.914 0.110 0.000 2.383 159 V HA 0.474 4.594 4.120 0.000 0.000 0.275 159 V C -0.051 176.181 176.094 0.230 0.000 1.036 159 V CA -0.275 62.098 62.300 0.121 0.000 0.889 159 V CB 1.362 33.257 31.823 0.119 0.000 0.985 159 V HN 0.796 nan 8.190 nan 0.000 0.459 160 T N 5.839 120.470 114.554 0.128 0.000 2.909 160 T HA 0.500 4.850 4.350 0.000 0.000 0.299 160 T C -2.310 172.417 174.700 0.045 0.000 1.073 160 T CA -1.533 60.642 62.100 0.124 0.000 0.999 160 T CB 2.417 71.386 68.868 0.167 0.000 1.098 160 T HN 0.380 nan 8.240 nan 0.000 0.477 161 P HA 0.140 nan 4.420 nan 0.000 0.222 161 P C -0.215 177.078 177.300 -0.012 0.000 1.153 161 P CA 0.632 63.732 63.100 0.000 0.000 0.798 161 P CB 0.273 31.965 31.700 -0.012 0.000 0.796 162 D N -0.785 119.609 120.400 -0.010 0.000 2.438 162 D HA 0.092 4.732 4.640 0.000 0.000 0.257 162 D C 1.068 177.356 176.300 -0.020 0.000 1.148 162 D CA -0.430 53.555 54.000 -0.025 0.000 0.902 162 D CB 0.985 41.769 40.800 -0.026 0.000 1.062 162 D HN -0.287 nan 8.370 nan 0.000 0.518 163 V N 4.807 124.698 119.914 -0.038 0.000 2.295 163 V HA -0.110 4.010 4.120 0.000 0.000 0.246 163 V C -0.824 175.252 176.094 -0.030 0.000 1.049 163 V CA 1.421 63.697 62.300 -0.039 0.000 1.024 163 V CB -1.082 30.707 31.823 -0.057 0.000 0.648 163 V HN 0.460 nan 8.190 nan 0.000 0.447 164 P HA -0.177 nan 4.420 nan 0.000 0.215 164 P C 1.785 179.084 177.300 -0.001 0.000 1.153 164 P CA 1.506 64.590 63.100 -0.026 0.000 0.853 164 P CB -0.077 31.596 31.700 -0.047 0.000 0.788 165 R N -0.323 120.175 120.500 -0.003 0.000 2.070 165 R HA -0.090 4.250 4.340 0.000 0.000 0.233 165 R C 2.397 178.732 176.300 0.058 0.000 1.137 165 R CA 2.037 58.145 56.100 0.014 0.000 0.945 165 R CB -1.325 28.971 30.300 -0.006 0.000 0.845 165 R HN 0.138 nan 8.270 nan 0.000 0.430 166 G N 0.805 109.643 108.800 0.062 0.000 2.440 166 G HA2 -0.342 3.618 3.960 0.000 0.000 0.218 166 G HA3 -0.342 3.618 3.960 0.000 0.000 0.218 166 G C 1.495 176.465 174.900 0.116 0.000 1.154 166 G CA 0.916 46.095 45.100 0.131 0.000 0.767 166 G HN 0.380 nan 8.290 nan 0.000 0.552 167 R N 0.362 120.884 120.500 0.038 0.000 2.083 167 R HA -0.089 4.251 4.340 0.000 0.000 0.237 167 R C 2.502 178.820 176.300 0.030 0.000 1.137 167 R CA 1.705 57.810 56.100 0.008 0.000 0.951 167 R CB -0.303 30.000 30.300 0.005 0.000 0.851 167 R HN 0.205 nan 8.270 nan 0.000 0.434 168 K N 0.193 120.628 120.400 0.059 0.000 2.063 168 K HA -0.232 4.088 4.320 0.000 0.000 0.208 168 K C 2.063 178.729 176.600 0.111 0.000 1.048 168 K CA 1.846 58.174 56.287 0.068 0.000 0.928 168 K CB -0.613 31.923 32.500 0.060 0.000 0.713 168 K HN 0.336 nan 8.250 nan 0.000 0.442 169 Y N 1.532 121.835 120.300 0.006 0.000 2.114 169 Y HA -0.183 4.367 4.550 0.000 0.000 0.284 169 Y C 2.042 177.973 175.900 0.052 0.000 1.143 169 Y CA 1.641 59.754 58.100 0.022 0.000 1.135 169 Y CB -0.702 37.763 38.460 0.008 0.000 0.980 169 Y HN 0.001 nan 8.280 nan 0.000 0.499 170 L N 0.305 121.300 121.223 -0.379 0.000 2.131 170 L HA -0.182 4.158 4.340 0.000 0.000 0.210 170 L C 2.406 179.213 176.870 -0.105 0.000 1.092 170 L CA 1.731 56.289 54.840 -0.469 0.000 0.759 170 L CB -0.566 41.199 42.059 -0.490 0.000 0.903 170 L HN 0.313 nan 8.230 nan 0.000 0.435 171 E N -0.138 120.043 120.200 -0.033 0.000 2.150 171 E HA -0.199 4.151 4.350 0.000 0.000 0.193 171 E C 1.591 178.208 176.600 0.027 0.000 0.985 171 E CA 0.995 57.410 56.400 0.025 0.000 0.814 171 E CB -0.013 29.704 29.700 0.029 0.000 0.752 171 E HN 0.465 nan 8.360 nan 0.000 0.466 172 D N 0.755 121.179 120.400 0.040 0.000 2.183 172 D HA -0.090 4.550 4.640 0.000 0.000 0.203 172 D C 1.846 178.183 176.300 0.062 0.000 0.969 172 D CA 0.547 54.593 54.000 0.077 0.000 0.842 172 D CB 0.003 40.886 40.800 0.139 0.000 0.957 172 D HN 0.151 nan 8.370 nan 0.000 0.484 173 L N -0.392 120.834 121.223 0.006 0.000 2.549 173 L HA -0.026 4.314 4.340 0.000 0.000 0.229 173 L C 1.501 178.303 176.870 -0.113 0.000 1.158 173 L CA 0.880 55.658 54.840 -0.103 0.000 0.842 173 L CB 0.006 42.023 42.059 -0.070 0.000 0.952 173 L HN 0.224 nan 8.230 nan 0.000 0.452 174 G N -1.484 107.280 108.800 -0.059 0.000 2.218 174 G HA2 -0.260 3.700 3.960 0.000 0.000 0.216 174 G HA3 -0.260 3.700 3.960 0.000 0.000 0.216 174 G C 0.181 174.966 174.900 -0.191 0.000 0.994 174 G CA -0.484 44.525 45.100 -0.151 0.000 0.637 174 G HN 0.119 nan 8.290 nan 0.000 0.505 175 F N 2.028 121.859 119.950 -0.198 0.000 2.459 175 F HA 0.610 5.137 4.527 0.000 0.000 0.346 175 F C 1.424 177.114 175.800 -0.183 0.000 1.128 175 F CA 0.121 57.992 58.000 -0.213 0.000 1.268 175 F CB 0.623 39.515 39.000 -0.180 0.000 1.161 175 F HN -0.006 nan 8.300 nan 0.000 0.583 176 R N 1.402 121.861 120.500 -0.068 0.000 2.562 176 R HA 0.597 4.937 4.340 0.000 0.000 0.298 176 R C -1.416 174.935 176.300 0.086 0.000 0.961 176 R CA -1.104 54.979 56.100 -0.028 0.000 0.881 176 R CB 1.812 32.058 30.300 -0.090 0.000 1.159 176 R HN 0.324 nan 8.270 nan 0.000 0.450 177 V N 2.367 122.350 119.914 0.115 0.000 2.530 177 V HA 0.044 4.164 4.120 0.000 0.000 0.282 177 V C 1.336 177.545 176.094 0.191 0.000 1.048 177 V CA 0.266 62.663 62.300 0.162 0.000 0.997 177 V CB 1.286 33.193 31.823 0.139 0.000 0.987 177 V HN 1.047 nan 8.190 nan 0.000 0.477 178 T N 0.957 115.651 114.554 0.233 0.000 3.038 178 T HA 0.312 4.662 4.350 0.000 0.000 0.244 178 T C 0.383 175.200 174.700 0.196 0.000 1.016 178 T CA -0.012 62.215 62.100 0.211 0.000 1.098 178 T CB 0.437 69.416 68.868 0.186 0.000 0.954 178 T HN 0.626 nan 8.240 nan 0.000 0.469 179 E N 1.145 121.477 120.200 0.220 0.000 2.390 179 E HA 0.533 4.883 4.350 0.000 0.000 0.277 179 E C -1.915 174.904 176.600 0.365 0.000 0.939 179 E CA -0.843 55.685 56.400 0.213 0.000 0.769 179 E CB 2.281 31.994 29.700 0.022 0.000 1.251 179 E HN 0.516 nan 8.360 nan 0.000 0.450 180 D N 0.057 120.689 120.400 0.386 0.000 2.639 180 D HA 0.451 5.091 4.640 0.000 0.000 0.271 180 D C -1.048 175.524 176.300 0.452 0.000 1.254 180 D CA -0.578 53.711 54.000 0.481 0.000 0.810 180 D CB 0.713 41.705 40.800 0.320 0.000 1.351 180 D HN 0.301 nan 8.370 nan 0.000 0.427 181 I N 0.203 121.040 120.570 0.445 0.000 2.433 181 I HA 0.381 4.551 4.170 0.000 0.000 0.292 181 I C -0.356 175.974 176.117 0.355 0.000 1.001 181 I CA -0.528 60.993 61.300 0.368 0.000 1.119 181 I CB 1.683 39.875 38.000 0.321 0.000 1.289 181 I HN 0.204 nan 8.210 nan 0.000 0.438 182 Q N 3.705 123.681 119.800 0.295 0.000 2.484 182 Q HA 0.375 4.715 4.340 0.000 0.000 0.285 182 Q C -1.440 174.716 176.000 0.260 0.000 1.097 182 Q CA -1.030 54.975 55.803 0.336 0.000 0.802 182 Q CB 2.699 31.575 28.738 0.229 0.000 1.444 182 Q HN 0.650 nan 8.270 nan 0.000 0.429 183 D N -1.025 119.608 120.400 0.389 0.000 2.539 183 D HA 0.094 4.734 4.640 0.000 0.000 0.276 183 D C 0.074 176.492 176.300 0.197 0.000 1.206 183 D CA -0.372 53.783 54.000 0.259 0.000 1.081 183 D CB 0.415 41.459 40.800 0.407 0.000 1.142 183 D HN 0.329 nan 8.370 nan 0.000 0.595 184 D N -0.587 119.917 120.400 0.173 0.000 2.219 184 D HA -0.119 4.521 4.640 0.000 0.000 0.205 184 D C 1.041 177.406 176.300 0.108 0.000 0.970 184 D CA 0.915 54.992 54.000 0.129 0.000 0.851 184 D CB 0.042 40.912 40.800 0.117 0.000 0.943 184 D HN 0.568 nan 8.370 nan 0.000 0.488 185 E N -0.109 120.164 120.200 0.121 0.000 2.502 185 E HA 0.167 4.517 4.350 0.000 0.000 0.194 185 E C 1.067 177.715 176.600 0.080 0.000 1.062 185 E CA 0.205 56.658 56.400 0.089 0.000 0.867 185 E CB 0.281 30.030 29.700 0.082 0.000 0.888 185 E HN 0.256 nan 8.360 nan 0.000 0.510 186 G N 1.794 110.656 108.800 0.103 0.000 2.136 186 G HA2 -0.250 3.711 3.960 0.000 0.000 0.242 186 G HA3 -0.250 3.711 3.960 0.000 0.000 0.242 186 G C 0.245 175.190 174.900 0.075 0.000 0.989 186 G CA 0.347 45.500 45.100 0.089 0.000 0.682 186 G HN 0.210 nan 8.290 nan 0.000 0.522 187 T N 1.916 116.518 114.554 0.080 0.000 2.749 187 T HA 0.491 4.841 4.350 0.000 0.000 0.295 187 T C 0.629 175.306 174.700 -0.037 0.000 0.936 187 T CA 0.380 62.462 62.100 -0.030 0.000 1.060 187 T CB 1.254 70.035 68.868 -0.145 0.000 0.904 187 T HN 0.221 nan 8.240 nan 0.000 0.500 188 T N 4.252 118.774 114.554 -0.052 0.000 2.779 188 T HA 0.142 4.492 4.350 0.000 0.000 0.296 188 T C 0.366 175.007 174.700 -0.098 0.000 0.938 188 T CA -0.081 62.033 62.100 0.022 0.000 1.119 188 T CB 0.163 69.052 68.868 0.036 0.000 0.891 188 T HN 0.527 nan 8.240 nan 0.000 0.526 189 Y N 1.642 121.973 120.300 0.053 0.000 2.509 189 Y HA 0.511 5.061 4.550 0.000 0.000 0.270 189 Y C 1.268 177.174 175.900 0.010 0.000 1.103 189 Y CA -0.229 57.891 58.100 0.032 0.000 1.278 189 Y CB 0.520 39.004 38.460 0.039 0.000 1.087 189 Y HN 0.738 nan 8.280 nan 0.000 0.542 190 A N -0.333 122.589 122.820 0.170 0.000 2.577 190 A HA 0.836 5.156 4.320 0.000 0.000 0.297 190 A C -1.491 176.089 177.584 -0.008 0.000 1.060 190 A CA -0.181 51.834 52.037 -0.036 0.000 0.697 190 A CB 0.519 19.484 19.000 -0.059 0.000 1.281 190 A HN 0.128 nan 8.150 nan 0.000 0.402 191 A N 1.410 124.072 122.820 -0.264 0.000 2.475 191 A HA 0.810 5.130 4.320 0.000 0.000 0.301 191 A C -1.454 175.991 177.584 -0.231 0.000 1.059 191 A CA -0.390 51.641 52.037 -0.011 0.000 0.710 191 A CB 1.116 20.128 19.000 0.020 0.000 1.288 191 A HN 0.924 nan 8.150 nan 0.000 0.408 192 W N 2.892 124.163 121.300 -0.047 0.000 2.532 192 W HA 0.587 5.247 4.660 0.000 0.000 0.321 192 W C -0.531 175.994 176.519 0.010 0.000 1.037 192 W CA -0.506 56.774 57.345 -0.108 0.000 1.220 192 W CB 1.987 31.277 29.460 -0.284 0.000 1.361 192 W HN 0.770 nan 8.180 nan 0.000 0.468 193 M N 2.373 122.113 119.600 0.233 0.000 2.501 193 M HA 0.494 4.974 4.480 0.000 0.000 0.293 193 M C -1.398 175.149 176.300 0.411 0.000 1.192 193 M CA -0.765 54.692 55.300 0.262 0.000 0.886 193 M CB 2.317 35.001 32.600 0.140 0.000 1.710 193 M HN 0.569 nan 8.290 nan 0.000 0.457 194 H N 0.155 119.410 119.070 0.308 0.000 2.907 194 H HA 0.770 5.326 4.556 0.000 0.000 0.361 194 H C -0.559 174.799 175.328 0.050 0.000 1.194 194 H CA -0.703 55.486 56.048 0.235 0.000 1.152 194 H CB 1.952 31.781 29.762 0.112 0.000 1.867 194 H HN 0.676 nan 8.280 nan 0.000 0.561 195 R N 0.143 120.551 120.500 -0.154 0.000 2.562 195 R HA 0.047 4.387 4.340 0.000 0.000 0.191 195 R C 1.463 177.827 176.300 0.106 0.000 0.835 195 R CA 0.993 56.920 56.100 -0.288 0.000 1.036 195 R CB -0.291 29.734 30.300 -0.460 0.000 1.437 195 R HN 0.801 nan 8.270 nan 0.000 0.654 196 K N 0.116 120.635 120.400 0.199 0.000 2.486 196 K HA 0.099 4.419 4.320 0.000 0.000 0.194 196 K C 0.741 177.419 176.600 0.130 0.000 1.033 196 K CA 1.279 57.653 56.287 0.145 0.000 1.004 196 K CB 0.375 32.922 32.500 0.078 0.000 0.798 196 K HN 0.203 nan 8.250 nan 0.000 0.495 197 G N 1.056 109.906 108.800 0.084 0.000 2.184 197 G HA2 -0.254 3.706 3.960 0.000 0.000 0.206 197 G HA3 -0.254 3.706 3.960 0.000 0.000 0.206 197 G C 0.230 174.939 174.900 -0.318 0.000 0.995 197 G CA 0.228 45.168 45.100 -0.267 0.000 0.651 197 G HN 0.605 nan 8.290 nan 0.000 0.511 198 T N -2.926 111.497 114.554 -0.219 0.000 2.889 198 T HA 0.669 5.019 4.350 0.000 0.000 0.278 198 T C 1.486 176.057 174.700 -0.215 0.000 0.995 198 T CA 0.261 62.269 62.100 -0.153 0.000 0.966 198 T CB 1.585 70.463 68.868 0.017 0.000 1.237 198 T HN 0.502 nan 8.240 nan 0.000 0.591 199 V N 1.428 121.255 119.914 -0.145 0.000 2.392 199 V HA 0.031 4.151 4.120 0.000 0.000 0.249 199 V C 1.046 177.300 176.094 0.267 0.000 1.059 199 V CA 1.997 64.247 62.300 -0.084 0.000 1.051 199 V CB -1.507 30.236 31.823 -0.133 0.000 0.658 199 V HN 1.100 nan 8.190 nan 0.000 0.455 200 H N -3.513 115.602 119.070 0.074 0.000 3.003 200 H HA 0.408 4.964 4.556 0.000 0.000 0.327 200 H C -0.537 174.872 175.328 0.134 0.000 1.353 200 H CA -1.035 55.105 56.048 0.153 0.000 1.142 200 H CB 1.049 30.888 29.762 0.127 0.000 1.864 200 H HN -0.092 nan 8.280 nan 0.000 0.529 201 D N -0.342 120.218 120.400 0.266 0.000 2.482 201 D HA 0.086 4.726 4.640 0.000 0.000 0.251 201 D C 0.050 176.455 176.300 0.176 0.000 1.073 201 D CA 0.832 54.948 54.000 0.193 0.000 0.892 201 D CB 1.656 42.714 40.800 0.430 0.000 1.202 201 D HN 0.489 nan 8.370 nan 0.000 0.496 202 T N -0.555 114.131 114.554 0.220 0.000 2.816 202 T HA 0.669 5.019 4.350 0.000 0.000 0.299 202 T C -1.935 172.786 174.700 0.034 0.000 1.230 202 T CA -0.490 61.679 62.100 0.115 0.000 1.007 202 T CB 2.002 70.920 68.868 0.083 0.000 1.289 202 T HN -0.008 nan 8.240 nan 0.000 0.508 203 A N 1.870 124.624 122.820 -0.110 0.000 2.572 203 A HA 0.810 5.130 4.320 0.000 0.000 0.295 203 A C -1.908 175.437 177.584 -0.398 0.000 1.072 203 A CA -0.648 51.164 52.037 -0.375 0.000 0.691 203 A CB 1.289 19.884 19.000 -0.674 0.000 1.291 203 A HN 0.757 nan 8.150 nan 0.000 0.404 204 L N 1.888 122.838 121.223 -0.454 0.000 2.305 204 L HA 0.671 5.012 4.340 0.000 0.000 0.284 204 L C 0.273 176.931 176.870 -0.353 0.000 1.013 204 L CA -0.484 54.163 54.840 -0.321 0.000 0.819 204 L CB 2.000 43.934 42.059 -0.208 0.000 1.227 204 L HN 0.877 nan 8.230 nan 0.000 0.417 205 T N -0.111 114.289 114.554 -0.256 0.000 2.863 205 T HA 0.636 4.986 4.350 0.000 0.000 0.285 205 T C 0.213 174.875 174.700 -0.063 0.000 1.009 205 T CA -0.606 61.382 62.100 -0.187 0.000 0.989 205 T CB 1.831 70.562 68.868 -0.228 0.000 1.004 205 T HN 0.621 nan 8.240 nan 0.000 0.455 206 G N 0.622 109.423 108.800 0.000 0.000 2.442 206 G HA2 0.593 4.553 3.960 0.000 0.000 0.249 206 G HA3 0.593 4.553 3.960 0.000 0.000 0.249 206 G C 0.342 175.271 174.900 0.048 0.000 1.263 206 G CA -0.005 45.111 45.100 0.027 0.000 0.846 206 G HN 1.439 nan 8.290 nan 0.000 0.555 207 G N 1.179 110.002 108.800 0.039 0.000 2.343 207 G HA2 0.186 4.146 3.960 0.000 0.000 0.289 207 G HA3 0.186 4.146 3.960 0.000 0.000 0.289 207 G C -0.996 173.921 174.900 0.029 0.000 1.295 207 G CA -1.118 44.008 45.100 0.043 0.000 0.869 207 G HN 0.664 nan 8.290 nan 0.000 0.522 208 N N 0.678 119.391 118.700 0.021 0.000 2.440 208 N HA 0.491 5.231 4.740 0.000 0.000 0.265 208 N C 0.484 175.993 175.510 -0.002 0.000 1.239 208 N CA 1.099 54.150 53.050 0.001 0.000 0.909 208 N CB 1.308 39.792 38.487 -0.005 0.000 1.066 208 N HN 1.093 nan 8.380 nan 0.000 0.474 209 G N 1.513 110.298 108.800 -0.026 0.000 2.866 209 G HA2 0.533 4.493 3.960 0.000 0.000 0.289 209 G HA3 0.533 4.493 3.960 0.000 0.000 0.289 209 G C -3.090 171.714 174.900 -0.160 0.000 1.396 209 G CA -0.998 44.067 45.100 -0.059 0.000 0.848 209 G HN 0.274 nan 8.290 nan 0.000 0.515 210 P HA 0.383 nan 4.420 nan 0.000 0.281 210 P C -0.879 176.212 177.300 -0.349 0.000 1.252 210 P CA -0.060 62.656 63.100 -0.639 0.000 0.778 210 P CB 1.447 32.257 31.700 -1.484 0.000 0.895 211 R N 1.781 122.289 120.500 0.013 0.000 2.698 211 R HA 0.474 4.814 4.340 0.000 0.000 0.275 211 R C -0.923 175.561 176.300 0.306 0.000 1.001 211 R CA -1.252 54.912 56.100 0.107 0.000 0.896 211 R CB 1.814 32.136 30.300 0.037 0.000 1.218 211 R HN 0.351 nan 8.270 nan 0.000 0.462 212 L N 3.435 124.767 121.223 0.181 0.000 2.278 212 L HA 0.189 4.529 4.340 0.000 0.000 0.287 212 L C 1.155 178.043 176.870 0.031 0.000 1.072 212 L CA 0.338 55.238 54.840 0.101 0.000 0.819 212 L CB 0.454 42.530 42.059 0.029 0.000 1.176 212 L HN 0.645 nan 8.230 nan 0.000 0.435 213 H N 5.286 124.300 119.070 -0.093 0.000 2.333 213 H HA 0.044 4.600 4.556 0.000 0.000 0.302 213 H C -0.355 174.964 175.328 -0.015 0.000 1.075 213 H CA 1.619 57.585 56.048 -0.137 0.000 1.348 213 H CB 0.414 30.026 29.762 -0.251 0.000 1.393 213 H HN 0.803 nan 8.280 nan 0.000 0.509 214 H N -3.131 116.046 119.070 0.178 0.000 2.950 214 H HA 0.317 4.873 4.556 0.000 0.000 0.307 214 H C -1.765 173.690 175.328 0.211 0.000 1.403 214 H CA -0.723 55.450 56.048 0.209 0.000 1.145 214 H CB 0.683 30.666 29.762 0.367 0.000 1.844 214 H HN -0.061 nan 8.280 nan 0.000 0.515 215 V N 0.670 120.772 119.914 0.314 0.000 2.555 215 V HA 0.697 4.817 4.120 0.000 0.000 0.302 215 V C 0.085 176.231 176.094 0.088 0.000 1.038 215 V CA -0.252 62.145 62.300 0.161 0.000 0.887 215 V CB 1.198 33.117 31.823 0.160 0.000 0.991 215 V HN 1.004 nan 8.190 nan 0.000 0.434 216 A N 4.470 127.090 122.820 -0.333 0.000 2.342 216 A HA 0.925 5.245 4.320 0.000 0.000 0.323 216 A C -1.247 176.007 177.584 -0.550 0.000 1.125 216 A CA -0.338 51.440 52.037 -0.431 0.000 0.785 216 A CB 0.855 19.224 19.000 -1.052 0.000 1.221 216 A HN 0.594 nan 8.150 nan 0.000 0.463 217 F N 0.902 120.750 119.950 -0.169 0.000 2.556 217 F HA 0.642 5.169 4.527 0.000 0.000 0.327 217 F C 0.967 176.741 175.800 -0.044 0.000 1.059 217 F CA -0.087 57.849 58.000 -0.107 0.000 0.953 217 F CB 2.493 41.472 39.000 -0.035 0.000 1.227 217 F HN 0.654 nan 8.300 nan 0.000 0.478 218 S N -0.496 115.319 115.700 0.193 0.000 2.664 218 S HA 0.883 5.353 4.470 0.000 0.000 0.304 218 S C -0.490 174.177 174.600 0.113 0.000 1.099 218 S CA -0.531 57.785 58.200 0.193 0.000 1.003 218 S CB 1.802 65.138 63.200 0.226 0.000 1.092 218 S HN 0.745 nan 8.310 nan 0.000 0.525 219 T N -2.189 112.415 114.554 0.083 0.000 2.926 219 T HA 0.514 4.864 4.350 0.000 0.000 0.289 219 T C 0.378 175.094 174.700 0.027 0.000 1.054 219 T CA -0.669 61.419 62.100 -0.020 0.000 1.015 219 T CB 0.856 69.710 68.868 -0.023 0.000 1.167 219 T HN 0.709 nan 8.240 nan 0.000 0.526 220 H N -0.037 119.092 119.070 0.099 0.000 2.333 220 H HA 0.224 4.780 4.556 0.000 0.000 0.302 220 H C 0.725 176.078 175.328 0.041 0.000 1.075 220 H CA 0.991 57.106 56.048 0.111 0.000 1.348 220 H CB 0.358 30.224 29.762 0.172 0.000 1.393 220 H HN 0.586 nan 8.280 nan 0.000 0.509 221 E N -0.606 119.634 120.200 0.067 0.000 2.410 221 E HA 0.197 4.547 4.350 0.000 0.000 0.269 221 E C 0.169 176.648 176.600 -0.202 0.000 0.937 221 E CA -0.708 55.642 56.400 -0.083 0.000 0.793 221 E CB 1.977 31.604 29.700 -0.122 0.000 1.314 221 E HN 0.071 nan 8.360 nan 0.000 0.447 222 K N 0.350 120.634 120.400 -0.194 0.000 2.057 222 K HA -0.188 4.132 4.320 0.000 0.000 0.207 222 K C 1.933 178.452 176.600 -0.135 0.000 1.049 222 K CA 1.885 58.027 56.287 -0.243 0.000 0.931 222 K CB -0.342 31.771 32.500 -0.645 0.000 0.714 222 K HN 0.525 nan 8.250 nan 0.000 0.440 223 H N 0.410 119.472 119.070 -0.012 0.000 2.489 223 H HA 0.026 4.582 4.556 0.000 0.000 0.293 223 H C 1.494 176.856 175.328 0.057 0.000 1.066 223 H CA 1.160 57.224 56.048 0.026 0.000 1.305 223 H CB -0.319 29.451 29.762 0.015 0.000 1.386 223 H HN 0.154 nan 8.280 nan 0.000 0.551 224 N N 0.770 119.242 118.700 -0.380 0.000 2.166 224 N HA -0.097 4.643 4.740 0.000 0.000 0.186 224 N C 1.824 177.315 175.510 -0.032 0.000 1.019 224 N CA 1.541 54.503 53.050 -0.146 0.000 0.856 224 N CB 0.025 38.400 38.487 -0.187 0.000 0.993 224 N HN 0.456 nan 8.380 nan 0.000 0.426 225 I N 1.046 121.635 120.570 0.032 0.000 2.353 225 I HA -0.157 4.013 4.170 0.000 0.000 0.248 225 I C 2.074 178.240 176.117 0.082 0.000 1.119 225 I CA 0.678 62.021 61.300 0.072 0.000 1.417 225 I CB -0.116 37.977 38.000 0.156 0.000 1.078 225 I HN 0.006 nan 8.210 nan 0.000 0.421 226 I N 0.553 121.210 120.570 0.146 0.000 2.286 226 I HA -0.321 3.849 4.170 0.000 0.000 0.248 226 I C 2.671 178.828 176.117 0.066 0.000 1.115 226 I CA 1.255 62.629 61.300 0.123 0.000 1.392 226 I CB -0.320 37.769 38.000 0.147 0.000 1.065 226 I HN 0.291 nan 8.210 nan 0.000 0.418 227 Q N 1.706 121.542 119.800 0.060 0.000 2.135 227 Q HA -0.206 4.134 4.340 0.000 0.000 0.204 227 Q C 1.972 177.966 176.000 -0.009 0.000 0.981 227 Q CA 1.922 57.743 55.803 0.030 0.000 0.856 227 Q CB -0.471 28.287 28.738 0.033 0.000 0.902 227 Q HN 0.540 nan 8.270 nan 0.000 0.425 228 I N -0.379 120.175 120.570 -0.027 0.000 2.264 228 I HA -0.372 3.798 4.170 0.000 0.000 0.248 228 I C 2.227 178.322 176.117 -0.036 0.000 1.111 228 I CA 0.992 62.258 61.300 -0.058 0.000 1.382 228 I CB -0.363 37.593 38.000 -0.074 0.000 1.060 228 I HN 0.347 nan 8.210 nan 0.000 0.418 229 C N 0.462 119.757 119.300 -0.010 0.000 2.453 229 C HA -0.148 4.312 4.460 0.000 0.000 0.277 229 C C 2.488 177.481 174.990 0.005 0.000 1.262 229 C CA 0.606 59.626 59.018 0.003 0.000 1.718 229 C CB -0.978 26.770 27.740 0.014 0.000 2.031 229 C HN 0.516 nan 8.230 nan 0.000 0.480 230 D N 0.714 121.120 120.400 0.009 0.000 2.133 230 D HA -0.164 4.476 4.640 0.000 0.000 0.195 230 D C 2.124 178.422 176.300 -0.003 0.000 0.997 230 D CA 1.256 55.261 54.000 0.008 0.000 0.840 230 D CB -0.479 40.329 40.800 0.014 0.000 0.947 230 D HN 0.534 nan 8.370 nan 0.000 0.452 231 K N 0.034 120.424 120.400 -0.016 0.000 2.026 231 K HA -0.071 4.249 4.320 0.000 0.000 0.208 231 K C 2.237 178.822 176.600 -0.026 0.000 1.048 231 K CA 0.852 57.121 56.287 -0.030 0.000 0.929 231 K CB -0.063 32.404 32.500 -0.056 0.000 0.713 231 K HN 0.070 nan 8.250 nan 0.000 0.439 232 M N -0.322 119.264 119.600 -0.023 0.000 2.213 232 M HA -0.096 4.384 4.480 0.000 0.000 0.263 232 M C 2.170 178.476 176.300 0.010 0.000 1.062 232 M CA 1.671 56.969 55.300 -0.003 0.000 1.105 232 M CB -0.275 32.333 32.600 0.013 0.000 1.385 232 M HN 0.357 nan 8.290 nan 0.000 0.417 233 G N -0.237 108.568 108.800 0.009 0.000 2.408 233 G HA2 -0.078 3.882 3.960 0.000 0.000 0.217 233 G HA3 -0.078 3.882 3.960 0.000 0.000 0.217 233 G C 1.603 176.507 174.900 0.008 0.000 1.150 233 G CA 0.826 45.933 45.100 0.012 0.000 0.776 233 G HN 0.532 nan 8.290 nan 0.000 0.542 234 A N 0.430 123.251 122.820 0.002 0.000 1.969 234 A HA 0.211 4.531 4.320 0.000 0.000 0.218 234 A C 2.170 179.754 177.584 0.000 0.000 1.169 234 A CA 0.758 52.795 52.037 -0.000 0.000 0.635 234 A CB -0.250 18.747 19.000 -0.005 0.000 0.810 234 A HN 0.342 nan 8.150 nan 0.000 0.445 235 L N -1.184 120.039 121.223 -0.001 0.000 2.612 235 L HA 0.089 4.429 4.340 0.000 0.000 0.230 235 L C 0.360 177.236 176.870 0.011 0.000 1.140 235 L CA -0.290 54.552 54.840 0.002 0.000 0.896 235 L CB -0.033 42.026 42.059 -0.001 0.000 1.065 235 L HN 0.262 nan 8.230 nan 0.000 0.447 236 R N 0.689 121.197 120.500 0.012 0.000 3.525 236 R HA -0.178 4.162 4.340 0.000 0.000 0.276 236 R C 0.304 176.617 176.300 0.021 0.000 1.116 236 R CA 1.059 57.168 56.100 0.015 0.000 0.745 236 R CB -2.665 27.642 30.300 0.012 0.000 1.185 236 R HN 0.631 nan 8.270 nan 0.000 0.454 237 I N -3.174 117.413 120.570 0.029 0.000 3.491 237 I HA 0.207 4.377 4.170 0.000 0.000 0.332 237 I C 1.331 177.477 176.117 0.048 0.000 1.565 237 I CA -0.012 61.313 61.300 0.042 0.000 1.050 237 I CB 0.969 39.008 38.000 0.066 0.000 1.348 237 I HN 0.015 nan 8.210 nan 0.000 0.506 238 S N 0.135 115.857 115.700 0.037 0.000 2.515 238 S HA -0.178 4.292 4.470 0.000 0.000 0.231 238 S C 1.507 176.133 174.600 0.043 0.000 0.987 238 S CA 0.977 59.201 58.200 0.040 0.000 0.936 238 S CB -0.557 62.662 63.200 0.031 0.000 0.766 238 S HN 0.743 nan 8.310 nan 0.000 0.528 239 D N 1.186 121.608 120.400 0.036 0.000 2.350 239 D HA -0.122 4.518 4.640 0.000 0.000 0.216 239 D C 1.334 177.657 176.300 0.038 0.000 0.968 239 D CA 0.340 54.359 54.000 0.033 0.000 0.894 239 D CB -0.232 40.581 40.800 0.021 0.000 0.909 239 D HN 0.256 nan 8.370 nan 0.000 0.520 240 R N 0.368 120.897 120.500 0.049 0.000 2.310 240 R HA 0.295 4.635 4.340 0.000 0.000 0.202 240 R C 0.517 176.872 176.300 0.092 0.000 0.933 240 R CA -0.280 55.853 56.100 0.055 0.000 1.054 240 R CB -0.140 30.199 30.300 0.065 0.000 0.985 240 R HN 0.330 nan 8.270 nan 0.000 0.489 241 I N 1.341 121.963 120.570 0.088 0.000 2.322 241 I HA 0.022 4.193 4.170 0.000 0.000 0.292 241 I C 1.655 177.841 176.117 0.116 0.000 1.060 241 I CA 0.038 61.400 61.300 0.103 0.000 1.309 241 I CB 1.207 39.251 38.000 0.074 0.000 1.415 241 I HN 0.104 nan 8.210 nan 0.000 0.492 242 E N 6.687 126.986 120.200 0.166 0.000 2.045 242 E HA 0.055 4.405 4.350 0.000 0.000 0.190 242 E C 0.762 177.479 176.600 0.195 0.000 0.968 242 E CA 0.389 56.898 56.400 0.181 0.000 0.813 242 E CB 0.579 30.415 29.700 0.225 0.000 0.780 242 E HN 0.531 nan 8.360 nan 0.000 0.455 243 R N -0.774 119.892 120.500 0.275 0.000 2.621 243 R HA 0.463 4.803 4.340 0.000 0.000 0.284 243 R C -0.790 175.671 176.300 0.269 0.000 0.998 243 R CA 0.359 56.605 56.100 0.242 0.000 0.895 243 R CB 1.800 32.202 30.300 0.169 0.000 1.195 243 R HN 0.344 nan 8.270 nan 0.000 0.450 244 G N 3.261 112.119 108.800 0.097 0.000 2.483 244 G HA2 -0.122 3.838 3.960 0.000 0.000 0.521 244 G HA3 -0.122 3.838 3.960 0.000 0.000 0.521 244 G C -2.777 172.034 174.900 -0.149 0.000 1.278 244 G CA -0.716 44.277 45.100 -0.178 0.000 0.965 244 G HN 0.565 nan 8.290 nan 0.000 0.504 245 P HA 0.608 nan 4.420 nan 0.000 0.274 245 P C 0.436 177.253 177.300 -0.805 0.000 1.246 245 P CA 0.767 63.466 63.100 -0.669 0.000 0.795 245 P CB 1.412 32.791 31.700 -0.534 0.000 1.006 246 G N -0.020 107.797 108.800 -1.639 0.000 2.606 246 G HA2 0.522 4.482 3.960 0.000 0.000 0.300 246 G HA3 0.522 4.482 3.960 0.000 0.000 0.300 246 G C -1.691 172.230 174.900 -1.631 0.000 1.360 246 G CA -0.822 43.381 45.100 -1.495 0.000 0.783 246 G HN 0.627 nan 8.290 nan 0.000 0.484 247 R N 0.110 119.696 120.500 -1.524 0.000 2.338 247 R HA 0.529 4.869 4.340 0.000 0.000 0.317 247 R C -0.578 175.551 176.300 -0.285 0.000 0.968 247 R CA -0.606 55.048 56.100 -0.743 0.000 0.849 247 R CB 0.250 30.104 30.300 -0.743 0.000 1.128 247 R HN 0.537 nan 8.270 nan 0.000 0.448 248 H N 2.313 121.361 119.070 -0.036 0.000 2.629 248 H HA 0.178 4.734 4.556 0.000 0.000 0.357 248 H C 0.941 176.129 175.328 -0.233 0.000 1.121 248 H CA 0.767 56.722 56.048 -0.156 0.000 1.406 248 H CB 1.784 31.415 29.762 -0.218 0.000 1.456 248 H HN 0.907 nan 8.280 nan 0.000 0.579 249 G N 2.418 111.120 108.800 -0.162 0.000 2.499 249 G HA2 -0.090 3.871 3.960 0.000 0.000 0.213 249 G HA3 -0.090 3.871 3.960 0.000 0.000 0.213 249 G C 0.229 174.787 174.900 -0.570 0.000 1.230 249 G CA 0.028 44.929 45.100 -0.332 0.000 0.813 249 G HN 0.450 nan 8.290 nan 0.000 0.542 250 V N 1.957 121.259 119.914 -1.020 0.000 2.617 250 V HA 0.256 4.376 4.120 0.000 0.000 0.304 250 V C 1.512 177.278 176.094 -0.546 0.000 1.040 250 V CA 1.513 63.272 62.300 -0.903 0.000 1.149 250 V CB 0.627 31.572 31.823 -1.464 0.000 0.914 250 V HN 1.365 nan 8.190 nan 0.000 0.487 251 S N 3.164 118.703 115.700 -0.268 0.000 2.105 251 S HA -0.327 4.143 4.470 0.000 0.000 0.242 251 S C 0.995 175.642 174.600 0.078 0.000 1.128 251 S CA 1.448 59.605 58.200 -0.072 0.000 1.482 251 S CB -1.831 61.293 63.200 -0.127 0.000 1.865 251 S HN 2.061 nan 8.310 nan 0.000 0.577 252 N N 0.930 119.618 118.700 -0.020 0.000 2.753 252 N HA -0.160 4.580 4.740 0.000 0.000 0.251 252 N C -0.069 175.392 175.510 -0.080 0.000 1.097 252 N CA 2.064 55.065 53.050 -0.082 0.000 0.786 252 N CB -1.649 36.819 38.487 -0.032 0.000 1.137 252 N HN 1.886 nan 8.380 nan 0.000 0.566 253 A N -0.218 122.544 122.820 -0.097 0.000 2.293 253 A HA 0.574 4.894 4.320 0.000 0.000 0.302 253 A C -0.153 177.367 177.584 -0.106 0.000 1.119 253 A CA -0.441 51.448 52.037 -0.247 0.000 0.823 253 A CB 0.281 18.712 19.000 -0.950 0.000 1.097 253 A HN 0.334 nan 8.150 nan 0.000 0.491 254 F N 2.449 122.246 119.950 -0.255 0.000 2.410 254 F HA 0.568 5.095 4.527 0.000 0.000 0.348 254 F C -0.334 175.336 175.800 -0.216 0.000 1.106 254 F CA -0.334 57.517 58.000 -0.247 0.000 1.163 254 F CB 0.560 39.469 39.000 -0.151 0.000 1.129 254 F HN 0.602 nan 8.300 nan 0.000 0.516 255 Y N 4.962 124.739 120.300 -0.872 0.000 2.644 255 Y HA 0.820 5.370 4.550 0.000 0.000 0.338 255 Y C -2.317 173.186 175.900 -0.661 0.000 1.119 255 Y CA -2.005 55.707 58.100 -0.648 0.000 1.060 255 Y CB 1.277 39.280 38.460 -0.761 0.000 1.294 255 Y HN 0.697 nan 8.280 nan 0.000 0.472 256 L N 1.502 122.528 121.223 -0.327 0.000 2.545 256 L HA 0.610 4.950 4.340 0.000 0.000 0.258 256 L C -2.560 174.175 176.870 -0.224 0.000 0.942 256 L CA -0.870 53.824 54.840 -0.244 0.000 0.855 256 L CB 2.088 44.026 42.059 -0.202 0.000 1.374 256 L HN 0.710 nan 8.230 nan 0.000 0.411 257 Y N 5.297 125.710 120.300 0.189 0.000 2.331 257 Y HA 0.763 5.313 4.550 0.000 0.000 0.334 257 Y C 0.040 176.043 175.900 0.172 0.000 0.960 257 Y CA -0.582 57.649 58.100 0.219 0.000 1.130 257 Y CB 1.736 40.395 38.460 0.333 0.000 1.164 257 Y HN 0.622 nan 8.280 nan 0.000 0.458 258 I N 0.850 121.603 120.570 0.306 0.000 2.934 258 I HA 0.729 4.899 4.170 0.000 0.000 0.306 258 I C -1.637 174.610 176.117 0.217 0.000 1.110 258 I CA -1.361 60.084 61.300 0.241 0.000 1.019 258 I CB 2.580 40.722 38.000 0.236 0.000 1.227 258 I HN 0.374 nan 8.210 nan 0.000 0.434 259 L N 3.126 124.419 121.223 0.115 0.000 2.322 259 L HA 0.444 4.784 4.340 0.000 0.000 0.281 259 L C -0.416 176.243 176.870 -0.352 0.000 1.014 259 L CA -0.741 54.081 54.840 -0.030 0.000 0.815 259 L CB 1.519 43.552 42.059 -0.043 0.000 1.247 259 L HN 0.716 nan 8.230 nan 0.000 0.421 260 D N 3.317 123.438 120.400 -0.465 0.000 2.414 260 D HA 0.175 4.815 4.640 0.000 0.000 0.251 260 D C -2.020 173.890 176.300 -0.650 0.000 1.252 260 D CA -1.898 51.460 54.000 -1.071 0.000 0.999 260 D CB 0.388 40.877 40.800 -0.518 0.000 1.093 260 D HN 0.139 nan 8.370 nan 0.000 0.515 261 P HA -0.076 nan 4.420 nan 0.000 0.219 261 P C 0.140 177.318 177.300 -0.204 0.000 1.146 261 P CA 1.183 64.109 63.100 -0.290 0.000 0.808 261 P CB 0.122 31.719 31.700 -0.173 0.000 0.779 262 D N -1.282 118.991 120.400 -0.212 0.000 2.388 262 D HA 0.070 4.710 4.640 0.000 0.000 0.221 262 D C 0.153 176.221 176.300 -0.387 0.000 1.133 262 D CA -0.018 53.813 54.000 -0.281 0.000 0.831 262 D CB -0.450 40.150 40.800 -0.333 0.000 0.962 262 D HN 0.045 nan 8.370 nan 0.000 0.502 263 N N 1.296 119.832 118.700 -0.273 0.000 2.741 263 N HA -0.176 4.564 4.740 0.000 0.000 0.251 263 N C -0.342 175.069 175.510 -0.166 0.000 1.112 263 N CA 0.686 53.613 53.050 -0.205 0.000 0.750 263 N CB -1.431 36.953 38.487 -0.170 0.000 1.119 263 N HN 0.486 nan 8.380 nan 0.000 0.561 264 H N 0.894 119.942 119.070 -0.035 0.000 2.683 264 H HA 0.177 4.733 4.556 0.000 0.000 0.339 264 H C 1.069 176.428 175.328 0.051 0.000 1.081 264 H CA 0.056 56.117 56.048 0.021 0.000 1.432 264 H CB 0.913 30.727 29.762 0.087 0.000 1.462 264 H HN 0.143 nan 8.280 nan 0.000 0.557 265 R N 3.872 124.491 120.500 0.198 0.000 2.254 265 R HA 0.248 4.588 4.340 0.000 0.000 0.318 265 R C -0.840 175.665 176.300 0.341 0.000 1.031 265 R CA -0.578 55.647 56.100 0.210 0.000 0.905 265 R CB 0.220 30.578 30.300 0.097 0.000 1.050 265 R HN 0.394 nan 8.270 nan 0.000 0.456 266 I N 3.548 124.331 120.570 0.355 0.000 2.404 266 I HA 0.281 4.451 4.170 0.000 0.000 0.293 266 I C 0.048 176.355 176.117 0.317 0.000 0.992 266 I CA -0.518 61.012 61.300 0.384 0.000 1.149 266 I CB 1.602 39.842 38.000 0.399 0.000 1.315 266 I HN 0.743 nan 8.210 nan 0.000 0.446 267 E N 5.807 126.157 120.200 0.250 0.000 2.191 267 E HA 0.600 4.950 4.350 0.000 0.000 0.274 267 E C -1.465 175.163 176.600 0.047 0.000 0.948 267 E CA -0.673 55.718 56.400 -0.014 0.000 0.802 267 E CB 1.815 31.391 29.700 -0.208 0.000 1.137 267 E HN 0.410 nan 8.360 nan 0.000 0.397 268 I N 4.188 124.756 120.570 -0.003 0.000 2.404 268 I HA 0.326 4.497 4.170 0.000 0.000 0.293 268 I C -1.009 175.187 176.117 0.132 0.000 0.992 268 I CA -0.621 60.727 61.300 0.080 0.000 1.149 268 I CB 1.296 39.315 38.000 0.032 0.000 1.315 268 I HN 0.468 nan 8.210 nan 0.000 0.446 269 Y N 4.618 124.940 120.300 0.037 0.000 2.562 269 Y HA 0.746 5.296 4.550 0.000 0.000 0.345 269 Y C -0.750 175.224 175.900 0.123 0.000 1.045 269 Y CA -0.502 57.655 58.100 0.095 0.000 1.028 269 Y CB 2.284 40.842 38.460 0.163 0.000 1.297 269 Y HN 0.568 nan 8.280 nan 0.000 0.463 270 T N 4.292 118.920 114.554 0.122 0.000 2.942 270 T HA 0.362 4.712 4.350 0.000 0.000 0.327 270 T C -1.891 172.790 174.700 -0.032 0.000 1.360 270 T CA -0.342 61.827 62.100 0.115 0.000 1.055 270 T CB 1.188 70.142 68.868 0.143 0.000 1.261 270 T HN 0.809 nan 8.240 nan 0.000 0.485 271 Q N 1.653 121.476 119.800 0.038 0.000 2.419 271 Q HA -0.118 4.222 4.340 0.000 0.000 0.316 271 Q C -1.164 174.837 176.000 0.003 0.000 1.434 271 Q CA 0.438 56.261 55.803 0.034 0.000 0.780 271 Q CB -0.778 27.979 28.738 0.032 0.000 1.083 271 Q HN 0.690 nan 8.270 nan 0.000 0.357 272 D N -0.378 120.053 120.400 0.052 0.000 2.451 272 D HA 0.531 5.171 4.640 0.000 0.000 0.259 272 D C -0.384 175.988 176.300 0.119 0.000 1.201 272 D CA -0.115 53.920 54.000 0.059 0.000 1.028 272 D CB 0.607 41.499 40.800 0.153 0.000 1.095 272 D HN 0.273 nan 8.370 nan 0.000 0.539 273 Y N -1.687 118.659 120.300 0.077 0.000 2.630 273 Y HA 0.488 5.038 4.550 0.000 0.000 0.337 273 Y C -0.970 174.993 175.900 0.106 0.000 1.051 273 Y CA -1.584 56.565 58.100 0.083 0.000 1.121 273 Y CB 0.303 38.789 38.460 0.044 0.000 1.299 273 Y HN 0.296 nan 8.280 nan 0.000 0.498 274 Y N 1.950 122.330 120.300 0.132 0.000 2.402 274 Y HA 0.343 4.893 4.550 0.000 0.000 0.333 274 Y C 0.868 176.786 175.900 0.029 0.000 1.076 274 Y CA 0.436 58.555 58.100 0.032 0.000 1.299 274 Y CB 1.223 39.720 38.460 0.062 0.000 1.197 274 Y HN 0.864 nan 8.280 nan 0.000 0.517 275 T N 0.516 114.601 114.554 -0.782 0.000 3.091 275 T HA 0.197 4.547 4.350 0.000 0.000 0.277 275 T C 1.603 175.783 174.700 -0.867 0.000 0.996 275 T CA 0.183 61.861 62.100 -0.703 0.000 0.897 275 T CB -0.074 68.416 68.868 -0.630 0.000 1.109 275 T HN 0.748 nan 8.240 nan 0.000 0.534 276 G N 1.402 109.316 108.800 -1.477 0.000 2.479 276 G HA2 -0.060 3.900 3.960 0.000 0.000 0.220 276 G HA3 -0.060 3.900 3.960 0.000 0.000 0.220 276 G C 0.229 175.017 174.900 -0.186 0.000 1.115 276 G CA 0.209 44.929 45.100 -0.633 0.000 0.757 276 G HN 0.476 nan 8.290 nan 0.000 0.560 277 D N 0.261 120.549 120.400 -0.187 0.000 2.382 277 D HA 0.203 4.843 4.640 0.000 0.000 0.245 277 D C -0.763 175.557 176.300 0.034 0.000 1.120 277 D CA -1.844 52.184 54.000 0.048 0.000 0.890 277 D CB 1.590 42.463 40.800 0.121 0.000 1.201 277 D HN 0.042 nan 8.370 nan 0.000 0.433 278 P HA -0.131 nan 4.420 nan 0.000 0.218 278 P C 0.284 177.611 177.300 0.045 0.000 1.149 278 P CA 1.033 64.161 63.100 0.046 0.000 0.817 278 P CB 0.254 31.977 31.700 0.039 0.000 0.785 279 D N -1.239 119.188 120.400 0.045 0.000 2.460 279 D HA 0.004 4.644 4.640 0.000 0.000 0.229 279 D C 0.188 176.515 176.300 0.045 0.000 1.170 279 D CA -0.877 53.149 54.000 0.042 0.000 0.827 279 D CB -1.647 39.176 40.800 0.038 0.000 0.973 279 D HN -0.015 nan 8.370 nan 0.000 0.496 280 N N 2.086 120.814 118.700 0.047 0.000 2.294 280 N HA -0.007 4.733 4.740 0.000 0.000 0.263 280 N C -2.319 173.225 175.510 0.056 0.000 1.281 280 N CA -0.653 52.425 53.050 0.046 0.000 0.846 280 N CB 0.393 38.902 38.487 0.035 0.000 1.061 280 N HN -0.035 nan 8.380 nan 0.000 0.478 281 P HA 0.037 nan 4.420 nan 0.000 0.264 281 P C -0.739 176.588 177.300 0.046 0.000 1.229 281 P CA 0.053 63.172 63.100 0.031 0.000 0.780 281 P CB 0.342 32.043 31.700 0.001 0.000 0.808 282 T N 4.662 119.247 114.554 0.053 0.000 2.916 282 T HA 0.200 4.550 4.350 0.000 0.000 0.303 282 T C 0.679 175.400 174.700 0.035 0.000 1.025 282 T CA 0.253 62.396 62.100 0.072 0.000 1.142 282 T CB 0.009 68.925 68.868 0.079 0.000 0.947 282 T HN 0.215 nan 8.240 nan 0.000 0.544 283 I N 3.250 123.848 120.570 0.046 0.000 2.330 283 I HA 0.219 4.389 4.170 0.000 0.000 0.289 283 I C 0.441 176.547 176.117 -0.018 0.000 1.001 283 I CA -0.499 60.769 61.300 -0.053 0.000 1.193 283 I CB 1.307 39.257 38.000 -0.084 0.000 1.345 283 I HN 0.508 nan 8.210 nan 0.000 0.461 284 T N 5.095 119.605 114.554 -0.073 0.000 2.767 284 T HA 0.354 4.704 4.350 0.000 0.000 0.284 284 T C -0.830 173.846 174.700 -0.040 0.000 0.973 284 T CA -0.339 61.785 62.100 0.040 0.000 0.996 284 T CB 0.442 69.347 68.868 0.062 0.000 0.927 284 T HN 0.267 nan 8.240 nan 0.000 0.456 285 W N 2.308 123.635 121.300 0.045 0.000 2.512 285 W HA 0.487 5.147 4.660 0.000 0.000 0.335 285 W C 0.513 177.059 176.519 0.045 0.000 1.088 285 W CA -0.915 56.453 57.345 0.039 0.000 1.236 285 W CB 0.503 29.974 29.460 0.018 0.000 1.307 285 W HN 0.489 nan 8.180 nan 0.000 0.567 286 N N 0.862 119.724 118.700 0.270 0.000 2.488 286 N HA 0.082 4.822 4.740 0.000 0.000 0.274 286 N C 0.751 176.311 175.510 0.083 0.000 1.111 286 N CA -0.067 53.080 53.050 0.163 0.000 0.974 286 N CB 1.590 40.169 38.487 0.154 0.000 1.089 286 N HN 0.432 nan 8.380 nan 0.000 0.465 287 V N 3.525 123.378 119.914 -0.102 0.000 2.660 287 V HA -0.239 3.881 4.120 0.000 0.000 0.257 287 V C 0.689 176.546 176.094 -0.395 0.000 1.088 287 V CA 2.012 64.099 62.300 -0.355 0.000 1.106 287 V CB -0.933 30.433 31.823 -0.762 0.000 0.686 287 V HN 0.782 nan 8.190 nan 0.000 0.481 288 H N -1.445 117.621 119.070 -0.007 0.000 2.551 288 H HA 0.239 4.795 4.556 0.000 0.000 0.271 288 H C 0.624 175.978 175.328 0.044 0.000 0.984 288 H CA 0.161 56.213 56.048 0.006 0.000 1.164 288 H CB 0.105 29.869 29.762 0.004 0.000 1.437 288 H HN 0.346 nan 8.280 nan 0.000 0.550 289 D N 0.934 121.429 120.400 0.158 0.000 2.346 289 D HA -0.052 4.588 4.640 0.000 0.000 0.260 289 D C 0.538 176.916 176.300 0.131 0.000 1.252 289 D CA 0.043 54.151 54.000 0.179 0.000 0.895 289 D CB 0.383 41.359 40.800 0.293 0.000 1.097 289 D HN 0.218 nan 8.370 nan 0.000 0.489 290 N N 2.642 121.403 118.700 0.101 0.000 2.573 290 N HA -0.111 4.629 4.740 0.000 0.000 0.187 290 N C 0.814 176.361 175.510 0.061 0.000 1.107 290 N CA 0.604 53.695 53.050 0.068 0.000 0.918 290 N CB 0.228 38.746 38.487 0.052 0.000 0.966 290 N HN 0.635 nan 8.380 nan 0.000 0.448 291 Q N -0.280 119.581 119.800 0.103 0.000 2.282 291 Q HA 0.113 4.453 4.340 0.000 0.000 0.206 291 Q C 1.649 177.688 176.000 0.066 0.000 0.878 291 Q CA -0.241 55.632 55.803 0.116 0.000 0.944 291 Q CB 0.477 29.279 28.738 0.106 0.000 1.100 291 Q HN 0.434 nan 8.270 nan 0.000 0.509 292 R N 0.444 120.906 120.500 -0.063 0.000 2.120 292 R HA -0.084 4.256 4.340 0.000 0.000 0.234 292 R C 1.625 177.573 176.300 -0.587 0.000 1.123 292 R CA 1.073 56.822 56.100 -0.585 0.000 0.975 292 R CB -0.065 30.048 30.300 -0.312 0.000 0.866 292 R HN 0.090 nan 8.270 nan 0.000 0.446 293 R N 0.072 120.411 120.500 -0.268 0.000 2.056 293 R HA 0.115 4.455 4.340 0.000 0.000 0.215 293 R C 0.322 176.540 176.300 -0.136 0.000 1.205 293 R CA 0.393 56.347 56.100 -0.242 0.000 1.020 293 R CB -0.101 30.079 30.300 -0.199 0.000 0.911 293 R HN 0.203 nan 8.270 nan 0.000 0.451 294 D N 0.529 120.890 120.400 -0.065 0.000 2.414 294 D HA -0.012 4.628 4.640 0.000 0.000 0.232 294 D C 0.355 176.702 176.300 0.080 0.000 1.070 294 D CA -0.403 53.605 54.000 0.013 0.000 0.839 294 D CB 0.891 41.713 40.800 0.037 0.000 1.079 294 D HN 0.256 nan 8.370 nan 0.000 0.521 295 W N 4.555 125.755 121.300 -0.167 0.000 2.341 295 W HA -0.166 4.494 4.660 0.000 0.000 0.283 295 W C 0.257 176.864 176.519 0.146 0.000 1.215 295 W CA 0.435 57.745 57.345 -0.057 0.000 1.211 295 W CB 0.096 29.488 29.460 -0.113 0.000 1.131 295 W HN 0.592 nan 8.180 nan 0.000 0.552 296 W N 0.313 121.704 121.300 0.152 0.000 3.353 296 W HA 0.310 4.970 4.660 0.000 0.000 0.304 296 W C 1.754 178.257 176.519 -0.026 0.000 1.273 296 W CA 0.366 57.715 57.345 0.006 0.000 1.773 296 W CB -1.426 28.077 29.460 0.072 0.000 1.095 296 W HN 0.197 nan 8.180 nan 0.000 0.676 297 G N 1.422 110.318 108.800 0.161 0.000 2.153 297 G HA2 -0.302 3.658 3.960 0.000 0.000 0.252 297 G HA3 -0.302 3.658 3.960 0.000 0.000 0.252 297 G C 0.309 175.271 174.900 0.103 0.000 0.994 297 G CA -0.151 45.005 45.100 0.094 0.000 0.698 297 G HN 0.164 nan 8.290 nan 0.000 0.521 298 N N 1.866 120.649 118.700 0.138 0.000 2.492 298 N HA 0.327 5.067 4.740 0.000 0.000 0.262 298 N C -1.746 173.807 175.510 0.072 0.000 1.202 298 N CA -0.633 52.486 53.050 0.115 0.000 0.926 298 N CB 0.808 39.378 38.487 0.138 0.000 1.078 298 N HN 0.289 nan 8.380 nan 0.000 0.454 299 P HA -0.006 nan 4.420 nan 0.000 0.265 299 P C -0.490 176.838 177.300 0.046 0.000 1.193 299 P CA -0.076 63.061 63.100 0.062 0.000 0.765 299 P CB 0.584 32.323 31.700 0.064 0.000 0.823 300 V N 4.588 124.535 119.914 0.054 0.000 2.389 300 V HA 0.013 4.133 4.120 0.000 0.000 0.264 300 V C 0.875 177.011 176.094 0.069 0.000 1.049 300 V CA -0.677 61.615 62.300 -0.012 0.000 0.932 300 V CB 0.802 32.628 31.823 0.006 0.000 1.011 300 V HN 0.320 nan 8.190 nan 0.000 0.475 301 V N 8.243 128.177 119.914 0.034 0.000 2.681 301 V HA -0.035 4.085 4.120 0.000 0.000 0.306 301 V C -0.904 175.303 176.094 0.188 0.000 1.077 301 V CA -0.376 61.989 62.300 0.109 0.000 1.224 301 V CB 0.266 32.156 31.823 0.112 0.000 0.879 301 V HN 0.758 nan 8.190 nan 0.000 0.494 302 P HA -0.194 nan 4.420 nan 0.000 0.214 302 P C 1.981 179.424 177.300 0.238 0.000 1.163 302 P CA 1.895 65.146 63.100 0.253 0.000 0.889 302 P CB -0.047 31.751 31.700 0.163 0.000 0.790 303 S N -2.121 113.674 115.700 0.159 0.000 2.402 303 S HA -0.239 4.231 4.470 0.000 0.000 0.233 303 S C 1.946 176.601 174.600 0.091 0.000 1.030 303 S CA 0.995 59.258 58.200 0.106 0.000 1.003 303 S CB -1.906 61.338 63.200 0.073 0.000 0.813 303 S HN 0.238 nan 8.310 nan 0.000 0.477 304 W N 1.082 122.346 121.300 -0.060 0.000 2.392 304 W HA -0.032 4.629 4.660 0.000 0.000 0.279 304 W C 1.442 177.916 176.519 -0.075 0.000 1.225 304 W CA 1.138 58.390 57.345 -0.155 0.000 1.233 304 W CB -0.231 29.028 29.460 -0.335 0.000 1.122 304 W HN 0.355 nan 8.180 nan 0.000 0.561 305 Y N -1.294 119.150 120.300 0.239 0.000 2.476 305 Y HA -0.002 4.548 4.550 0.000 0.000 0.283 305 Y C 2.787 178.717 175.900 0.050 0.000 1.109 305 Y CA 1.712 59.903 58.100 0.152 0.000 1.246 305 Y CB -0.806 37.767 38.460 0.188 0.000 1.068 305 Y HN -0.025 nan 8.280 nan 0.000 0.552 306 T N -3.155 111.507 114.554 0.181 0.000 3.039 306 T HA 0.077 4.427 4.350 0.000 0.000 0.250 306 T C 0.509 175.214 174.700 0.008 0.000 1.052 306 T CA 0.158 62.313 62.100 0.091 0.000 1.125 306 T CB -0.010 68.909 68.868 0.085 0.000 0.908 306 T HN -0.131 nan 8.240 nan 0.000 0.473 307 E N 1.842 122.015 120.200 -0.046 0.000 2.249 307 E HA 0.739 5.089 4.350 0.000 0.000 0.280 307 E C -0.493 175.979 176.600 -0.213 0.000 1.016 307 E CA -0.393 55.945 56.400 -0.103 0.000 0.830 307 E CB 1.634 31.279 29.700 -0.093 0.000 1.081 307 E HN 0.610 nan 8.360 nan 0.000 0.395 308 A N 1.656 124.381 122.820 -0.158 0.000 2.597 308 A HA 0.482 4.802 4.320 0.000 0.000 0.292 308 A C -0.674 176.870 177.584 -0.067 0.000 1.057 308 A CA -0.718 51.214 52.037 -0.175 0.000 0.674 308 A CB 1.162 20.079 19.000 -0.139 0.000 1.278 308 A HN 0.404 nan 8.150 nan 0.000 0.416 309 S N 0.648 116.343 115.700 -0.009 0.000 2.584 309 S HA 0.377 4.847 4.470 0.000 0.000 0.273 309 S C 0.185 174.808 174.600 0.040 0.000 1.311 309 S CA -0.329 57.911 58.200 0.066 0.000 1.034 309 S CB 0.611 63.951 63.200 0.234 0.000 0.939 309 S HN 0.555 nan 8.310 nan 0.000 0.513 310 K N 1.083 121.500 120.400 0.029 0.000 2.168 310 K HA 0.487 4.807 4.320 0.000 0.000 0.258 310 K C -0.090 176.504 176.600 -0.010 0.000 1.010 310 K CA -0.670 55.611 56.287 -0.010 0.000 0.929 310 K CB 0.535 33.022 32.500 -0.021 0.000 0.998 310 K HN 0.441 nan 8.250 nan 0.000 0.479 311 V N -0.904 118.973 119.914 -0.063 0.000 2.919 311 V HA 0.582 4.702 4.120 0.000 0.000 0.316 311 V C -0.688 175.356 176.094 -0.083 0.000 1.077 311 V CA -1.149 61.109 62.300 -0.071 0.000 0.977 311 V CB 1.197 32.954 31.823 -0.111 0.000 1.039 311 V HN 0.561 nan 8.190 nan 0.000 0.441 312 L N 2.072 123.252 121.223 -0.072 0.000 2.334 312 L HA 0.621 4.961 4.340 0.000 0.000 0.270 312 L C -0.179 176.645 176.870 -0.076 0.000 1.018 312 L CA -0.744 54.056 54.840 -0.066 0.000 0.811 312 L CB 1.786 43.816 42.059 -0.049 0.000 1.271 312 L HN 0.994 nan 8.230 nan 0.000 0.443 313 D N 0.289 120.650 120.400 -0.066 0.000 2.451 313 D HA 0.198 4.838 4.640 0.000 0.000 0.259 313 D C 0.878 177.150 176.300 -0.047 0.000 1.201 313 D CA -0.597 53.366 54.000 -0.062 0.000 1.028 313 D CB 0.683 41.451 40.800 -0.054 0.000 1.095 313 D HN 0.345 nan 8.370 nan 0.000 0.539 314 L N -0.688 120.513 121.223 -0.036 0.000 2.456 314 L HA -0.037 4.303 4.340 0.000 0.000 0.224 314 L C 0.753 177.629 176.870 0.011 0.000 1.148 314 L CA 0.862 55.692 54.840 -0.017 0.000 0.825 314 L CB -0.453 41.608 42.059 0.004 0.000 0.937 314 L HN 0.357 nan 8.230 nan 0.000 0.450 315 D N 0.019 120.420 120.400 0.002 0.000 2.350 315 D HA 0.094 4.734 4.640 0.000 0.000 0.213 315 D C 1.626 177.929 176.300 0.006 0.000 1.031 315 D CA 0.973 54.980 54.000 0.011 0.000 0.861 315 D CB 0.845 41.647 40.800 0.004 0.000 0.926 315 D HN 0.343 nan 8.370 nan 0.000 0.520 316 G N 1.158 109.954 108.800 -0.006 0.000 2.141 316 G HA2 -0.225 3.735 3.960 0.000 0.000 0.231 316 G HA3 -0.225 3.735 3.960 0.000 0.000 0.231 316 G C 0.128 175.019 174.900 -0.015 0.000 0.984 316 G CA -0.451 44.645 45.100 -0.008 0.000 0.660 316 G HN 0.187 nan 8.290 nan 0.000 0.525 317 N N -0.063 118.623 118.700 -0.022 0.000 2.492 317 N HA 0.458 5.198 4.740 0.000 0.000 0.289 317 N C 0.415 175.902 175.510 -0.039 0.000 1.133 317 N CA -0.394 52.639 53.050 -0.027 0.000 0.961 317 N CB 1.932 40.404 38.487 -0.027 0.000 1.186 317 N HN 0.030 nan 8.380 nan 0.000 0.493 318 V N 2.525 122.415 119.914 -0.039 0.000 2.450 318 V HA -0.049 4.071 4.120 0.000 0.000 0.281 318 V C 0.921 176.975 176.094 -0.067 0.000 1.019 318 V CA -0.078 62.192 62.300 -0.050 0.000 1.062 318 V CB 0.050 31.847 31.823 -0.043 0.000 0.979 318 V HN 0.453 nan 8.190 nan 0.000 0.477 319 Q N 3.282 123.027 119.800 -0.092 0.000 2.333 319 Q HA 0.011 4.351 4.340 0.000 0.000 0.299 319 Q C 0.414 176.350 176.000 -0.107 0.000 1.067 319 Q CA 0.409 56.143 55.803 -0.116 0.000 0.943 319 Q CB 0.510 29.142 28.738 -0.177 0.000 1.233 319 Q HN 0.822 nan 8.270 nan 0.000 0.401 320 E N 2.599 122.741 120.200 -0.098 0.000 2.324 320 E HA 0.101 4.451 4.350 0.000 0.000 0.271 320 E C -0.544 175.998 176.600 -0.097 0.000 1.028 320 E CA -0.242 56.108 56.400 -0.083 0.000 0.890 320 E CB 0.449 30.108 29.700 -0.068 0.000 1.004 320 E HN 0.415 nan 8.360 nan 0.000 0.431 321 I N 6.048 126.569 120.570 -0.082 0.000 2.441 321 I HA 0.150 4.320 4.170 0.000 0.000 0.287 321 I C 0.448 176.526 176.117 -0.064 0.000 1.049 321 I CA -0.129 61.123 61.300 -0.081 0.000 1.381 321 I CB 0.581 38.543 38.000 -0.063 0.000 1.409 321 I HN 0.464 nan 8.210 nan 0.000 0.523 322 I N 0.000 120.530 120.570 -0.067 0.000 2.984 322 I HA 0.000 4.170 4.170 0.000 0.000 0.288 322 I CA 0.000 61.269 61.300 -0.051 0.000 1.566 322 I CB 0.000 37.965 38.000 -0.058 0.000 1.214 322 I HN 0.000 nan 8.210 nan 0.000 0.494