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 2y7j_1_D DATA FIRST_RESID 10 DATA SEQUENCE ELPDWAAAKE FYQKYDPKDV IGRGVSSVVR RCVHRATGHE FAVKIMEVXX DATA SEQUENCE XRLSPEQLEE VREATRRETH ILRQVAGHPH IITLIDSYES SSFMFLVFDL DATA SEQUENCE MRKGELFDYL TEKVALSEKE TRSIMRSLLE AVSFLHANNI VHRDLKPENI DATA SEQUENCE LLDDNMQIRL SDFGFSCHLE PGEKLRELCG TPGYLAPEIL KCSMDETHPG DATA SEQUENCE YGKEVDLWAC GVILFTLLAG SPPFWHRRQI LMLRMIMEGQ YQFSSPEWDD DATA SEQUENCE RSSTVKDLIS RLLQVDPEAR LTAEQALQHP FFER 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 10 E HA 0.000 nan 4.350 nan 0.000 0.291 10 E C 0.000 176.571 176.600 -0.048 0.000 1.382 10 E CA 0.000 56.381 56.400 -0.031 0.000 0.976 10 E CB 0.000 29.687 29.700 -0.021 0.000 0.812 11 L N 2.611 123.799 121.223 -0.059 0.000 2.492 11 L HA 0.403 4.745 4.340 0.004 0.000 0.280 11 L C -1.939 174.836 176.870 -0.157 0.000 1.240 11 L CA -1.209 53.559 54.840 -0.120 0.000 0.831 11 L CB 0.180 42.167 42.059 -0.119 0.000 1.100 11 L HN 0.433 nan 8.230 nan 0.000 0.505 12 P HA 0.039 nan 4.420 nan 0.000 0.270 12 P C -0.239 176.907 177.300 -0.257 0.000 1.223 12 P CA -0.323 62.627 63.100 -0.251 0.000 0.785 12 P CB 0.511 32.016 31.700 -0.326 0.000 0.923 13 D N 0.445 120.799 120.400 -0.076 0.000 2.123 13 D HA -0.154 4.489 4.640 0.004 0.000 0.196 13 D C 1.865 178.302 176.300 0.230 0.000 0.992 13 D CA 1.318 55.370 54.000 0.087 0.000 0.833 13 D CB -0.507 40.334 40.800 0.069 0.000 0.954 13 D HN 0.614 nan 8.370 nan 0.000 0.455 14 W N 1.354 122.767 121.300 0.189 0.000 2.374 14 W HA -0.010 4.653 4.660 0.004 0.000 0.288 14 W C 1.814 178.419 176.519 0.144 0.000 1.218 14 W CA 0.987 58.434 57.345 0.170 0.000 1.245 14 W CB -0.908 28.619 29.460 0.111 0.000 1.126 14 W HN -0.068 nan 8.180 nan 0.000 0.545 15 A N 1.875 124.251 122.820 -0.741 0.000 1.872 15 A HA 0.104 4.427 4.320 0.004 0.000 0.214 15 A C 2.379 179.850 177.584 -0.189 0.000 1.187 15 A CA 2.587 54.217 52.037 -0.679 0.000 0.614 15 A CB -1.201 17.199 19.000 -1.000 0.000 0.826 15 A HN 0.319 nan 8.150 nan 0.000 0.442 16 A N -0.017 122.767 122.820 -0.061 0.000 1.902 16 A HA 0.155 4.478 4.320 0.004 0.000 0.217 16 A C 2.499 180.038 177.584 -0.076 0.000 1.181 16 A CA 2.143 54.236 52.037 0.095 0.000 0.623 16 A CB -1.014 18.180 19.000 0.322 0.000 0.818 16 A HN 1.007 nan 8.150 nan 0.000 0.443 17 A N -0.221 122.649 122.820 0.083 0.000 1.877 17 A HA -0.166 4.156 4.320 0.004 0.000 0.216 17 A C 2.176 179.758 177.584 -0.004 0.000 1.186 17 A CA 1.961 54.004 52.037 0.010 0.000 0.620 17 A CB -0.503 18.722 19.000 0.374 0.000 0.822 17 A HN 0.511 nan 8.150 nan 0.000 0.443 18 K N -0.128 120.328 120.400 0.094 0.000 2.009 18 K HA -0.216 4.107 4.320 0.004 0.000 0.210 18 K C 1.932 178.477 176.600 -0.093 0.000 1.049 18 K CA 1.901 58.242 56.287 0.089 0.000 0.929 18 K CB -0.283 32.346 32.500 0.216 0.000 0.714 18 K HN 0.628 nan 8.250 nan 0.000 0.440 19 E N -0.469 119.618 120.200 -0.188 0.000 2.077 19 E HA -0.201 4.152 4.350 0.004 0.000 0.193 19 E C 1.929 178.104 176.600 -0.707 0.000 0.989 19 E CA 1.324 57.532 56.400 -0.320 0.000 0.800 19 E CB -0.210 29.382 29.700 -0.180 0.000 0.746 19 E HN 0.302 nan 8.360 nan 0.000 0.452 20 F N 0.469 119.753 119.950 -1.110 0.000 2.060 20 F HA -0.202 4.328 4.527 0.005 0.000 0.295 20 F C 1.834 177.240 175.800 -0.658 0.000 1.120 20 F CA 1.367 58.622 58.000 -1.241 0.000 1.205 20 F CB -0.441 37.511 39.000 -1.748 0.000 0.986 20 F HN -0.038 nan 8.300 nan 0.000 0.470 21 Y N 0.451 120.404 120.300 -0.579 0.000 2.497 21 Y HA -0.105 4.447 4.550 0.004 0.000 0.292 21 Y C 2.590 178.281 175.900 -0.349 0.000 1.137 21 Y CA 1.279 59.120 58.100 -0.432 0.000 1.285 21 Y CB -1.032 37.327 38.460 -0.168 0.000 0.991 21 Y HN 0.300 nan 8.280 nan 0.000 0.556 22 Q N 0.241 119.909 119.800 -0.220 0.000 2.137 22 Q HA -0.151 4.192 4.340 0.004 0.000 0.198 22 Q C 2.200 178.028 176.000 -0.286 0.000 0.960 22 Q CA 1.180 56.870 55.803 -0.188 0.000 0.847 22 Q CB 0.116 28.768 28.738 -0.144 0.000 0.915 22 Q HN 0.384 nan 8.270 nan 0.000 0.448 23 K N -1.282 118.863 120.400 -0.425 0.000 2.166 23 K HA 0.016 4.338 4.320 0.004 0.000 0.201 23 K C -0.532 175.595 176.600 -0.788 0.000 1.052 23 K CA 0.367 56.299 56.287 -0.591 0.000 0.969 23 K CB 0.446 32.602 32.500 -0.573 0.000 0.761 23 K HN 0.024 nan 8.250 nan 0.000 0.459 24 Y N 0.202 120.170 120.300 -0.553 0.000 2.446 24 Y HA 0.239 4.792 4.550 0.005 0.000 0.345 24 Y C -0.911 174.779 175.900 -0.349 0.000 0.984 24 Y CA -1.560 56.266 58.100 -0.457 0.000 1.058 24 Y CB 1.669 39.767 38.460 -0.604 0.000 1.220 24 Y HN -0.106 nan 8.280 nan 0.000 0.455 25 D N 4.932 125.366 120.400 0.058 0.000 2.412 25 D HA 0.262 4.905 4.640 0.004 0.000 0.224 25 D C -2.753 173.657 176.300 0.184 0.000 1.093 25 D CA -2.319 51.737 54.000 0.093 0.000 0.850 25 D CB 1.112 41.947 40.800 0.058 0.000 1.046 25 D HN 0.105 nan 8.370 nan 0.000 0.507 26 P HA 0.166 nan 4.420 nan 0.000 0.275 26 P C -0.340 177.080 177.300 0.201 0.000 1.227 26 P CA -0.468 62.819 63.100 0.310 0.000 0.781 26 P CB 1.692 33.675 31.700 0.470 0.000 0.906 27 K N 1.108 121.617 120.400 0.182 0.000 2.092 27 K HA 0.258 4.581 4.320 0.004 0.000 0.256 27 K C 0.179 176.848 176.600 0.116 0.000 1.041 27 K CA -0.485 55.880 56.287 0.129 0.000 1.070 27 K CB -0.259 32.311 32.500 0.116 0.000 1.707 27 K HN 0.535 nan 8.250 nan 0.000 0.750 28 D N 1.233 121.688 120.400 0.092 0.000 2.423 28 D HA 0.018 4.661 4.640 0.004 0.000 0.238 28 D C 0.016 176.366 176.300 0.084 0.000 1.142 28 D CA -0.192 53.855 54.000 0.078 0.000 0.884 28 D CB 0.551 41.389 40.800 0.063 0.000 1.199 28 D HN -0.082 nan 8.370 nan 0.000 0.438 29 V N 2.491 122.449 119.914 0.072 0.000 2.479 29 V HA -0.017 4.106 4.120 0.004 0.000 0.281 29 V C 1.453 177.584 176.094 0.062 0.000 1.031 29 V CA -0.143 62.197 62.300 0.068 0.000 1.038 29 V CB 0.274 32.131 31.823 0.056 0.000 0.981 29 V HN 0.586 nan 8.190 nan 0.000 0.478 30 I N 1.938 122.547 120.570 0.065 0.000 4.070 30 I HA 0.644 4.817 4.170 0.004 0.000 0.328 30 I C 0.750 176.900 176.117 0.055 0.000 1.298 30 I CA 0.231 61.567 61.300 0.061 0.000 1.173 30 I CB 0.678 38.718 38.000 0.066 0.000 1.051 30 I HN 0.609 nan 8.210 nan 0.000 0.409 31 G N 1.254 110.084 108.800 0.050 0.000 2.673 31 G HA2 0.664 4.627 3.960 0.004 0.000 0.292 31 G HA3 0.664 4.627 3.960 0.004 0.000 0.292 31 G C -1.615 173.304 174.900 0.032 0.000 1.450 31 G CA -0.823 44.301 45.100 0.040 0.000 0.837 31 G HN 0.086 nan 8.290 nan 0.000 0.505 32 R N -0.575 119.939 120.500 0.024 0.000 2.673 32 R HA 0.723 5.065 4.340 0.004 0.000 0.281 32 R C -0.173 176.132 176.300 0.008 0.000 0.991 32 R CA -0.659 55.452 56.100 0.017 0.000 0.896 32 R CB 2.644 32.957 30.300 0.022 0.000 1.201 32 R HN 0.847 nan 8.270 nan 0.000 0.457 33 G N -0.028 108.774 108.800 0.002 0.000 3.015 33 G HA2 0.404 4.367 3.960 0.004 0.000 0.281 33 G HA3 0.404 4.367 3.960 0.004 0.000 0.281 33 G C 0.664 175.564 174.900 -0.002 0.000 1.386 33 G CA -0.641 44.456 45.100 -0.005 0.000 0.959 33 G HN 0.269 nan 8.290 nan 0.000 0.522 34 V N 0.118 120.030 119.914 -0.004 0.000 2.237 34 V HA -0.070 4.053 4.120 0.004 0.000 0.245 34 V C 2.208 178.302 176.094 0.001 0.000 1.046 34 V CA 2.290 64.591 62.300 0.002 0.000 1.007 34 V CB -0.546 31.278 31.823 0.002 0.000 0.638 34 V HN 0.501 nan 8.190 nan 0.000 0.445 35 S N -0.174 115.522 115.700 -0.006 0.000 2.588 35 S HA 0.377 4.850 4.470 0.004 0.000 0.245 35 S C 0.220 174.811 174.600 -0.015 0.000 1.021 35 S CA 0.306 58.502 58.200 -0.007 0.000 1.006 35 S CB 0.004 63.199 63.200 -0.009 0.000 0.830 35 S HN 0.798 nan 8.310 nan 0.000 0.468 36 S N -0.426 115.265 115.700 -0.016 0.000 2.596 36 S HA 0.783 5.256 4.470 0.004 0.000 0.270 36 S C -1.294 173.297 174.600 -0.014 0.000 1.155 36 S CA -0.742 57.443 58.200 -0.025 0.000 0.827 36 S CB 1.846 65.031 63.200 -0.025 0.000 1.130 36 S HN 0.017 nan 8.310 nan 0.000 0.467 37 V N 1.109 121.012 119.914 -0.019 0.000 2.789 37 V HA 0.766 4.889 4.120 0.004 0.000 0.311 37 V C -1.426 174.675 176.094 0.012 0.000 1.073 37 V CA -0.579 61.722 62.300 0.001 0.000 0.921 37 V CB 2.012 33.839 31.823 0.007 0.000 1.009 37 V HN 0.996 nan 8.190 nan 0.000 0.426 38 V N 7.200 127.136 119.914 0.035 0.000 2.417 38 V HA 0.663 4.786 4.120 0.004 0.000 0.291 38 V C -0.099 176.041 176.094 0.077 0.000 1.024 38 V CA -0.645 61.691 62.300 0.060 0.000 0.861 38 V CB 1.646 33.506 31.823 0.062 0.000 0.985 38 V HN 0.898 nan 8.190 nan 0.000 0.436 39 R N 2.784 123.345 120.500 0.101 0.000 2.750 39 R HA 0.584 4.926 4.340 0.004 0.000 0.281 39 R C -0.370 176.021 176.300 0.152 0.000 0.972 39 R CA -0.984 55.191 56.100 0.124 0.000 0.912 39 R CB 2.615 33.003 30.300 0.148 0.000 1.187 39 R HN 0.674 nan 8.270 nan 0.000 0.464 40 R N 1.507 122.092 120.500 0.142 0.000 2.543 40 R HA 0.247 4.590 4.340 0.004 0.000 0.277 40 R C -0.642 175.777 176.300 0.198 0.000 1.074 40 R CA -0.037 56.156 56.100 0.154 0.000 1.076 40 R CB 0.379 30.748 30.300 0.114 0.000 0.993 40 R HN 0.835 nan 8.270 nan 0.000 0.459 41 C N 1.035 120.481 119.300 0.244 0.000 3.090 41 C HA 0.727 5.189 4.460 0.004 0.000 0.305 41 C C -0.874 174.323 174.990 0.346 0.000 1.292 41 C CA -1.046 58.149 59.018 0.296 0.000 1.482 41 C CB 1.108 29.063 27.740 0.358 0.000 1.897 41 C HN 0.504 nan 8.230 nan 0.000 0.469 42 V N 2.327 122.440 119.914 0.331 0.000 2.448 42 V HA 0.389 4.512 4.120 0.004 0.000 0.295 42 V C 0.169 176.502 176.094 0.397 0.000 1.025 42 V CA -0.075 62.424 62.300 0.332 0.000 0.859 42 V CB 1.210 33.141 31.823 0.179 0.000 0.988 42 V HN 1.035 nan 8.190 nan 0.000 0.431 43 H N 5.697 125.022 119.070 0.425 0.000 3.086 43 H HA 0.194 4.753 4.556 0.004 0.000 0.265 43 H C 1.279 176.623 175.328 0.027 0.000 1.092 43 H CA 0.047 56.183 56.048 0.146 0.000 1.487 43 H CB 0.519 30.455 29.762 0.289 0.000 1.514 43 H HN 0.635 nan 8.280 nan 0.000 0.497 44 R N 3.319 123.577 120.500 -0.405 0.000 2.113 44 R HA -0.212 4.131 4.340 0.004 0.000 0.244 44 R C 2.169 178.313 176.300 -0.260 0.000 1.142 44 R CA 1.873 57.804 56.100 -0.283 0.000 0.953 44 R CB -0.201 29.923 30.300 -0.293 0.000 0.860 44 R HN 0.648 nan 8.270 nan 0.000 0.438 45 A N 0.228 122.777 122.820 -0.451 0.000 1.968 45 A HA -0.121 4.202 4.320 0.004 0.000 0.217 45 A C 2.138 179.728 177.584 0.010 0.000 1.169 45 A CA 1.813 53.734 52.037 -0.194 0.000 0.638 45 A CB -0.329 18.569 19.000 -0.171 0.000 0.812 45 A HN 0.538 nan 8.150 nan 0.000 0.446 46 T N -6.102 108.557 114.554 0.176 0.000 2.969 46 T HA 0.421 4.774 4.350 0.004 0.000 0.250 46 T C 1.470 176.375 174.700 0.342 0.000 1.021 46 T CA 1.126 63.379 62.100 0.255 0.000 1.003 46 T CB 0.273 69.248 68.868 0.179 0.000 1.040 46 T HN 1.651 nan 8.240 nan 0.000 0.492 47 G N 1.303 110.274 108.800 0.284 0.000 2.159 47 G HA2 -0.224 3.738 3.960 0.004 0.000 0.256 47 G HA3 -0.224 3.738 3.960 0.004 0.000 0.256 47 G C -0.179 174.860 174.900 0.231 0.000 0.977 47 G CA 0.175 45.400 45.100 0.210 0.000 0.652 47 G HN 0.768 nan 8.290 nan 0.000 0.531 48 H N 1.093 120.247 119.070 0.140 0.000 2.629 48 H HA 0.550 5.109 4.556 0.004 0.000 0.357 48 H C 0.622 175.914 175.328 -0.059 0.000 1.121 48 H CA 0.172 56.225 56.048 0.008 0.000 1.406 48 H CB 0.668 30.431 29.762 0.001 0.000 1.456 48 H HN 0.500 nan 8.280 nan 0.000 0.579 49 E N 2.218 122.296 120.200 -0.204 0.000 2.231 49 E HA 0.394 4.747 4.350 0.004 0.000 0.277 49 E C -0.709 175.550 176.600 -0.567 0.000 0.999 49 E CA -0.306 55.985 56.400 -0.183 0.000 0.827 49 E CB 1.308 30.953 29.700 -0.091 0.000 1.101 49 E HN 0.328 nan 8.360 nan 0.000 0.393 50 F N 0.082 120.139 119.950 0.178 0.000 2.790 50 F HA 0.672 5.201 4.527 0.004 0.000 0.337 50 F C -0.470 175.409 175.800 0.132 0.000 1.163 50 F CA -1.009 57.080 58.000 0.149 0.000 0.997 50 F CB 1.228 40.309 39.000 0.135 0.000 1.437 50 F HN 0.425 nan 8.300 nan 0.000 0.512 51 A N 0.692 123.728 122.820 0.360 0.000 2.355 51 A HA 0.734 5.056 4.320 0.004 0.000 0.317 51 A C -1.844 175.891 177.584 0.251 0.000 1.094 51 A CA -0.792 51.404 52.037 0.265 0.000 0.764 51 A CB 1.633 20.775 19.000 0.237 0.000 1.230 51 A HN 0.656 nan 8.150 nan 0.000 0.448 52 V N 2.727 122.751 119.914 0.185 0.000 2.487 52 V HA 0.553 4.676 4.120 0.004 0.000 0.298 52 V C -0.331 175.815 176.094 0.087 0.000 1.028 52 V CA -0.700 61.653 62.300 0.089 0.000 0.860 52 V CB 1.555 33.380 31.823 0.003 0.000 0.991 52 V HN 0.882 nan 8.190 nan 0.000 0.427 53 K N 6.641 127.105 120.400 0.107 0.000 2.253 53 K HA 0.554 4.877 4.320 0.004 0.000 0.277 53 K C -1.089 175.463 176.600 -0.081 0.000 1.053 53 K CA -0.538 55.795 56.287 0.077 0.000 0.892 53 K CB 0.869 33.501 32.500 0.220 0.000 1.102 53 K HN 0.720 nan 8.250 nan 0.000 0.469 54 I N 5.818 126.295 120.570 -0.156 0.000 2.330 54 I HA 0.235 4.407 4.170 0.004 0.000 0.286 54 I C -0.237 175.742 176.117 -0.230 0.000 1.025 54 I CA -0.396 60.691 61.300 -0.355 0.000 1.197 54 I CB 1.288 39.017 38.000 -0.452 0.000 1.358 54 I HN 0.462 nan 8.210 nan 0.000 0.467 55 M N 5.941 125.415 119.600 -0.209 0.000 2.157 55 M HA 0.382 4.865 4.480 0.004 0.000 0.354 55 M C -0.246 176.017 176.300 -0.061 0.000 1.170 55 M CA -0.045 55.194 55.300 -0.101 0.000 1.060 55 M CB 1.249 33.810 32.600 -0.065 0.000 1.615 55 M HN 0.481 nan 8.290 nan 0.000 0.460 56 E N 3.027 123.222 120.200 -0.007 0.000 2.266 56 E HA 0.689 5.042 4.350 0.004 0.000 0.268 56 E C -0.401 176.210 176.600 0.018 0.000 0.879 56 E CA -0.758 55.679 56.400 0.063 0.000 0.762 56 E CB 1.694 31.479 29.700 0.143 0.000 1.199 56 E HN 0.583 nan 8.360 nan 0.000 0.422 62 L N 0.652 121.874 121.223 -0.002 0.000 2.350 62 L HA 0.995 5.338 4.340 0.004 0.000 0.260 62 L C 0.977 177.845 176.870 -0.004 0.000 1.015 62 L CA -0.532 54.307 54.840 -0.002 0.000 0.821 62 L CB 1.554 43.611 42.059 -0.003 0.000 1.370 62 L HN 1.956 nan 8.230 nan 0.000 0.416 63 S N 0.602 116.301 115.700 -0.002 0.000 2.576 63 S HA 0.308 4.781 4.470 0.004 0.000 0.272 63 S C -1.485 173.112 174.600 -0.005 0.000 1.352 63 S CA 0.087 58.285 58.200 -0.003 0.000 1.021 63 S CB 0.290 63.489 63.200 -0.002 0.000 0.887 63 S HN 0.711 nan 8.310 nan 0.000 0.542 64 P HA 0.043 nan 4.420 nan 0.000 0.220 64 P C 1.706 179.002 177.300 -0.008 0.000 1.148 64 P CA 1.920 65.015 63.100 -0.009 0.000 0.803 64 P CB -0.349 31.346 31.700 -0.008 0.000 0.782 65 E N -0.148 120.049 120.200 -0.006 0.000 2.046 65 E HA -0.208 4.145 4.350 0.004 0.000 0.190 65 E C 2.320 178.918 176.600 -0.004 0.000 0.982 65 E CA 1.976 58.374 56.400 -0.004 0.000 0.800 65 E CB -1.984 27.714 29.700 -0.003 0.000 0.756 65 E HN 0.347 nan 8.360 nan 0.000 0.449 66 Q N -0.296 119.502 119.800 -0.002 0.000 2.124 66 Q HA 0.155 4.498 4.340 0.004 0.000 0.202 66 Q C 2.428 178.426 176.000 -0.003 0.000 0.977 66 Q CA 1.695 57.498 55.803 -0.000 0.000 0.850 66 Q CB -0.779 27.960 28.738 0.001 0.000 0.901 66 Q HN 0.554 nan 8.270 nan 0.000 0.429 67 L N 0.192 121.411 121.223 -0.008 0.000 2.093 67 L HA -0.050 4.292 4.340 0.004 0.000 0.208 67 L C 2.351 179.212 176.870 -0.015 0.000 1.085 67 L CA 2.255 57.087 54.840 -0.013 0.000 0.755 67 L CB -0.082 41.967 42.059 -0.017 0.000 0.904 67 L HN 0.502 nan 8.230 nan 0.000 0.435 68 E N -0.333 119.860 120.200 -0.012 0.000 2.216 68 E HA -0.161 4.192 4.350 0.004 0.000 0.192 68 E C 1.976 178.571 176.600 -0.009 0.000 0.988 68 E CA 0.945 57.337 56.400 -0.013 0.000 0.834 68 E CB 0.036 29.729 29.700 -0.012 0.000 0.772 68 E HN 0.556 nan 8.360 nan 0.000 0.479 69 E N -0.617 119.580 120.200 -0.004 0.000 2.047 69 E HA -0.132 4.220 4.350 0.004 0.000 0.191 69 E C 2.005 178.605 176.600 0.000 0.000 0.987 69 E CA 1.427 57.828 56.400 0.001 0.000 0.799 69 E CB 0.059 29.763 29.700 0.006 0.000 0.752 69 E HN 0.130 nan 8.360 nan 0.000 0.449 70 V N 0.978 120.890 119.914 -0.004 0.000 2.490 70 V HA -0.232 3.891 4.120 0.004 0.000 0.250 70 V C 2.255 178.341 176.094 -0.013 0.000 1.061 70 V CA 1.657 63.951 62.300 -0.009 0.000 1.064 70 V CB -0.424 31.392 31.823 -0.012 0.000 0.670 70 V HN 0.091 nan 8.190 nan 0.000 0.461 71 R N 0.280 120.772 120.500 -0.014 0.000 2.057 71 R HA -0.104 4.239 4.340 0.004 0.000 0.229 71 R C 2.356 178.649 176.300 -0.012 0.000 1.136 71 R CA 1.390 57.480 56.100 -0.016 0.000 0.952 71 R CB -0.450 29.838 30.300 -0.020 0.000 0.848 71 R HN 0.435 nan 8.270 nan 0.000 0.430 72 E N 0.071 120.265 120.200 -0.010 0.000 2.118 72 E HA -0.119 4.233 4.350 0.004 0.000 0.195 72 E C 1.655 178.254 176.600 -0.001 0.000 0.992 72 E CA 1.669 58.065 56.400 -0.008 0.000 0.804 72 E CB -0.280 29.415 29.700 -0.008 0.000 0.741 72 E HN 0.386 nan 8.360 nan 0.000 0.458 73 A N -0.323 122.499 122.820 0.003 0.000 1.902 73 A HA -0.176 4.147 4.320 0.004 0.000 0.217 73 A C 2.434 180.022 177.584 0.007 0.000 1.181 73 A CA 2.474 54.517 52.037 0.009 0.000 0.623 73 A CB -1.243 17.759 19.000 0.005 0.000 0.818 73 A HN 0.474 nan 8.150 nan 0.000 0.443 74 T N -2.363 112.190 114.554 -0.001 0.000 2.915 74 T HA -0.091 4.262 4.350 0.004 0.000 0.269 74 T C 1.901 176.610 174.700 0.015 0.000 1.071 74 T CA 1.178 63.280 62.100 0.003 0.000 1.132 74 T CB -0.314 68.551 68.868 -0.006 0.000 0.878 74 T HN 0.510 nan 8.240 nan 0.000 0.479 75 R N 0.720 121.226 120.500 0.010 0.000 2.073 75 R HA 0.147 4.490 4.340 0.004 0.000 0.229 75 R C 2.981 179.305 176.300 0.040 0.000 1.120 75 R CA 0.987 57.095 56.100 0.013 0.000 0.967 75 R CB -0.203 30.092 30.300 -0.008 0.000 0.862 75 R HN 0.394 nan 8.270 nan 0.000 0.436 76 R N 0.501 121.023 120.500 0.036 0.000 2.091 76 R HA -0.178 4.165 4.340 0.004 0.000 0.238 76 R C 2.246 178.611 176.300 0.109 0.000 1.136 76 R CA 1.559 57.699 56.100 0.067 0.000 0.959 76 R CB -0.186 30.148 30.300 0.056 0.000 0.856 76 R HN 0.350 nan 8.270 nan 0.000 0.437 77 E N 0.075 120.324 120.200 0.081 0.000 2.047 77 E HA -0.167 4.185 4.350 0.004 0.000 0.191 77 E C 1.820 178.466 176.600 0.077 0.000 0.987 77 E CA 1.896 58.350 56.400 0.090 0.000 0.799 77 E CB 0.084 29.827 29.700 0.071 0.000 0.752 77 E HN 0.417 nan 8.360 nan 0.000 0.449 78 T N -1.384 113.207 114.554 0.062 0.000 2.867 78 T HA -0.207 4.146 4.350 0.004 0.000 0.268 78 T C 1.962 176.682 174.700 0.032 0.000 1.057 78 T CA 1.427 63.545 62.100 0.030 0.000 1.136 78 T CB -0.584 68.286 68.868 0.003 0.000 0.874 78 T HN 0.304 nan 8.240 nan 0.000 0.466 79 H N 1.369 120.426 119.070 -0.022 0.000 2.321 79 H HA -0.002 4.557 4.556 0.004 0.000 0.300 79 H C 2.209 177.521 175.328 -0.027 0.000 1.087 79 H CA 1.814 57.847 56.048 -0.025 0.000 1.319 79 H CB -0.281 29.472 29.762 -0.015 0.000 1.379 79 H HN 0.397 nan 8.280 nan 0.000 0.501 80 I N 0.736 121.304 120.570 -0.004 0.000 2.163 80 I HA -0.314 3.859 4.170 0.004 0.000 0.243 80 I C 2.730 178.741 176.117 -0.177 0.000 1.085 80 I CA 0.906 62.166 61.300 -0.067 0.000 1.347 80 I CB -0.227 37.810 38.000 0.062 0.000 1.044 80 I HN 0.223 nan 8.210 nan 0.000 0.408 81 L N 0.026 121.144 121.223 -0.175 0.000 2.127 81 L HA -0.207 4.136 4.340 0.004 0.000 0.211 81 L C 2.693 179.480 176.870 -0.138 0.000 1.089 81 L CA 1.344 56.060 54.840 -0.208 0.000 0.757 81 L CB -0.508 41.507 42.059 -0.073 0.000 0.899 81 L HN 0.189 nan 8.230 nan 0.000 0.434 82 R N -0.631 119.790 120.500 -0.132 0.000 2.115 82 R HA -0.114 4.229 4.340 0.004 0.000 0.226 82 R C 2.265 178.494 176.300 -0.118 0.000 1.100 82 R CA 0.897 56.925 56.100 -0.119 0.000 0.980 82 R CB -0.168 30.058 30.300 -0.123 0.000 0.875 82 R HN 0.483 nan 8.270 nan 0.000 0.445 83 Q N 0.210 119.908 119.800 -0.169 0.000 2.079 83 Q HA -0.110 4.233 4.340 0.004 0.000 0.200 83 Q C 2.173 178.178 176.000 0.010 0.000 0.974 83 Q CA 1.807 57.538 55.803 -0.119 0.000 0.840 83 Q CB 0.078 28.710 28.738 -0.176 0.000 0.898 83 Q HN 0.319 nan 8.270 nan 0.000 0.430 84 V N -2.491 117.431 119.914 0.012 0.000 3.235 84 V HA 0.287 4.410 4.120 0.004 0.000 0.259 84 V C 0.901 177.062 176.094 0.111 0.000 1.133 84 V CA 0.198 62.603 62.300 0.174 0.000 1.128 84 V CB -0.767 31.103 31.823 0.078 0.000 0.757 84 V HN 0.141 nan 8.190 nan 0.000 0.469 85 A N 0.995 123.827 122.820 0.020 0.000 2.561 85 A HA 0.475 4.798 4.320 0.004 0.000 0.251 85 A C 1.508 179.103 177.584 0.019 0.000 1.062 85 A CA 0.976 53.020 52.037 0.012 0.000 0.761 85 A CB -0.829 18.163 19.000 -0.014 0.000 0.986 85 A HN 1.820 nan 8.150 nan 0.000 0.510 86 G N 0.879 109.680 108.800 0.003 0.000 2.545 86 G HA2 -0.169 3.794 3.960 0.004 0.000 0.195 86 G HA3 -0.169 3.794 3.960 0.004 0.000 0.195 86 G C 0.330 175.168 174.900 -0.103 0.000 1.009 86 G CA 0.156 45.234 45.100 -0.036 0.000 0.703 86 G HN 1.153 nan 8.290 nan 0.000 0.479 87 H N 3.730 122.659 119.070 -0.236 0.000 2.886 87 H HA 0.240 4.799 4.556 0.005 0.000 0.329 87 H C -0.911 174.266 175.328 -0.252 0.000 1.044 87 H CA -0.110 55.711 56.048 -0.378 0.000 1.456 87 H CB 1.854 31.241 29.762 -0.624 0.000 1.464 87 H HN 0.163 nan 8.280 nan 0.000 0.573 88 P HA -0.107 nan 4.420 nan 0.000 0.225 88 P C 0.311 177.300 177.300 -0.518 0.000 1.148 88 P CA 1.245 64.037 63.100 -0.513 0.000 0.779 88 P CB 0.443 31.729 31.700 -0.690 0.000 0.780 89 H N -0.954 118.244 119.070 0.213 0.000 2.475 89 H HA 0.423 4.982 4.556 0.005 0.000 0.276 89 H C 0.463 175.924 175.328 0.222 0.000 1.126 89 H CA -0.339 55.837 56.048 0.212 0.000 1.023 89 H CB 0.455 30.329 29.762 0.188 0.000 1.669 89 H HN 0.201 nan 8.280 nan 0.000 0.573 90 I N 1.012 121.749 120.570 0.278 0.000 2.545 90 I HA 0.141 4.314 4.170 0.004 0.000 0.292 90 I C -0.055 176.160 176.117 0.163 0.000 1.040 90 I CA -1.224 60.212 61.300 0.226 0.000 1.068 90 I CB 2.688 40.799 38.000 0.185 0.000 1.251 90 I HN -0.130 nan 8.210 nan 0.000 0.424 91 I N 4.257 124.932 120.570 0.177 0.000 2.710 91 I HA -0.002 4.171 4.170 0.004 0.000 0.286 91 I C 0.222 176.439 176.117 0.166 0.000 1.181 91 I CA 1.006 62.390 61.300 0.141 0.000 1.430 91 I CB 0.690 38.720 38.000 0.050 0.000 1.367 91 I HN 0.525 nan 8.210 nan 0.000 0.577 92 T N 8.504 123.186 114.554 0.214 0.000 2.744 92 T HA 0.340 4.692 4.350 0.004 0.000 0.291 92 T C -0.333 174.519 174.700 0.253 0.000 0.957 92 T CA -0.469 61.739 62.100 0.179 0.000 1.002 92 T CB 0.666 69.608 68.868 0.124 0.000 0.919 92 T HN 0.447 nan 8.240 nan 0.000 0.468 93 L N 5.590 126.887 121.223 0.122 0.000 2.342 93 L HA 0.269 4.612 4.340 0.004 0.000 0.285 93 L C 0.854 177.630 176.870 -0.155 0.000 1.095 93 L CA -0.050 54.716 54.840 -0.123 0.000 0.843 93 L CB -0.253 41.714 42.059 -0.153 0.000 1.201 93 L HN 0.575 nan 8.230 nan 0.000 0.445 94 I N 2.634 123.079 120.570 -0.209 0.000 2.406 94 I HA 0.127 4.300 4.170 0.004 0.000 0.249 94 I C 0.428 176.419 176.117 -0.211 0.000 1.122 94 I CA 0.813 61.996 61.300 -0.195 0.000 1.431 94 I CB -0.755 37.065 38.000 -0.300 0.000 1.087 94 I HN 0.610 nan 8.210 nan 0.000 0.424 95 D N -0.555 119.681 120.400 -0.273 0.000 2.683 95 D HA 0.336 4.978 4.640 0.004 0.000 0.246 95 D C -1.156 174.915 176.300 -0.381 0.000 1.238 95 D CA -0.034 53.802 54.000 -0.273 0.000 0.759 95 D CB 2.500 43.263 40.800 -0.062 0.000 1.349 95 D HN 0.055 nan 8.370 nan 0.000 0.426 96 S N 0.258 115.622 115.700 -0.561 0.000 2.533 96 S HA 0.758 5.230 4.470 0.004 0.000 0.271 96 S C -1.731 172.422 174.600 -0.745 0.000 1.143 96 S CA -0.745 57.172 58.200 -0.471 0.000 0.891 96 S CB 1.308 64.339 63.200 -0.282 0.000 1.105 96 S HN 0.348 nan 8.310 nan 0.000 0.468 97 Y N 0.322 120.653 120.300 0.050 0.000 2.354 97 Y HA 0.639 5.192 4.550 0.004 0.000 0.330 97 Y C -0.110 175.883 175.900 0.155 0.000 1.011 97 Y CA -0.589 57.571 58.100 0.099 0.000 1.099 97 Y CB 1.828 40.345 38.460 0.095 0.000 1.179 97 Y HN 0.898 nan 8.280 nan 0.000 0.442 98 E N 2.321 122.635 120.200 0.190 0.000 2.238 98 E HA 0.769 5.122 4.350 0.004 0.000 0.267 98 E C -1.069 175.594 176.600 0.105 0.000 0.887 98 E CA -0.513 55.965 56.400 0.131 0.000 0.769 98 E CB 1.741 31.465 29.700 0.040 0.000 1.187 98 E HN 0.689 nan 8.360 nan 0.000 0.416 99 S N 1.582 117.329 115.700 0.079 0.000 2.720 99 S HA 0.536 5.008 4.470 0.004 0.000 0.287 99 S C 1.073 175.621 174.600 -0.088 0.000 1.168 99 S CA 0.008 58.203 58.200 -0.007 0.000 0.832 99 S CB 0.759 63.969 63.200 0.017 0.000 1.166 99 S HN 0.593 nan 8.310 nan 0.000 0.493 100 S N 0.948 116.567 115.700 -0.134 0.000 2.370 100 S HA -0.068 4.405 4.470 0.004 0.000 0.226 100 S C 1.918 176.394 174.600 -0.207 0.000 1.033 100 S CA 2.361 60.477 58.200 -0.140 0.000 1.011 100 S CB -0.941 62.186 63.200 -0.122 0.000 0.852 100 S HN 1.433 nan 8.310 nan 0.000 0.457 101 S N -1.096 114.362 115.700 -0.404 0.000 2.505 101 S HA 0.530 5.003 4.470 0.004 0.000 0.216 101 S C 0.066 174.359 174.600 -0.512 0.000 1.018 101 S CA -0.575 57.312 58.200 -0.521 0.000 0.911 101 S CB -0.041 62.742 63.200 -0.696 0.000 0.818 101 S HN 0.264 nan 8.310 nan 0.000 0.497 102 F N 0.716 120.631 119.950 -0.059 0.000 2.603 102 F HA 0.803 5.332 4.527 0.004 0.000 0.317 102 F C -0.411 175.299 175.800 -0.151 0.000 1.066 102 F CA -1.639 56.256 58.000 -0.176 0.000 0.941 102 F CB 1.736 40.551 39.000 -0.307 0.000 1.291 102 F HN -0.004 nan 8.300 nan 0.000 0.472 103 M N 2.167 121.735 119.600 -0.054 0.000 2.165 103 M HA 0.561 5.044 4.480 0.004 0.000 0.283 103 M C -2.155 174.006 176.300 -0.232 0.000 0.978 103 M CA -0.202 55.064 55.300 -0.057 0.000 0.948 103 M CB 1.045 33.620 32.600 -0.042 0.000 1.599 103 M HN 0.420 nan 8.290 nan 0.000 0.450 104 F N 6.001 125.899 119.950 -0.087 0.000 2.361 104 F HA 0.522 5.052 4.527 0.005 0.000 0.364 104 F C -0.784 174.887 175.800 -0.215 0.000 1.117 104 F CA -0.504 57.334 58.000 -0.270 0.000 1.071 104 F CB 0.747 39.450 39.000 -0.495 0.000 1.188 104 F HN 0.358 nan 8.300 nan 0.000 0.464 105 L N 5.020 126.166 121.223 -0.129 0.000 2.294 105 L HA 0.537 4.880 4.340 0.004 0.000 0.283 105 L C -0.669 175.913 176.870 -0.480 0.000 1.015 105 L CA -0.937 53.708 54.840 -0.327 0.000 0.831 105 L CB 1.363 43.258 42.059 -0.273 0.000 1.217 105 L HN 0.253 nan 8.230 nan 0.000 0.420 106 V N 3.745 123.346 119.914 -0.523 0.000 2.432 106 V HA 0.450 4.573 4.120 0.004 0.000 0.275 106 V C -0.173 175.590 176.094 -0.551 0.000 1.043 106 V CA -0.120 61.924 62.300 -0.427 0.000 0.925 106 V CB 1.004 32.548 31.823 -0.466 0.000 0.985 106 V HN 0.401 nan 8.190 nan 0.000 0.466 107 F N 0.718 120.684 119.950 0.026 0.000 2.679 107 F HA 0.487 5.017 4.527 0.005 0.000 0.341 107 F C 0.497 176.444 175.800 0.244 0.000 1.095 107 F CA -1.233 56.824 58.000 0.095 0.000 1.004 107 F CB 0.783 39.831 39.000 0.081 0.000 1.388 107 F HN 0.374 nan 8.300 nan 0.000 0.505 108 D N 1.537 122.210 120.400 0.454 0.000 2.443 108 D HA 0.138 4.780 4.640 0.004 0.000 0.239 108 D C -0.485 175.964 176.300 0.248 0.000 1.136 108 D CA 0.022 54.222 54.000 0.334 0.000 0.879 108 D CB 1.273 42.197 40.800 0.207 0.000 1.195 108 D HN 0.188 nan 8.370 nan 0.000 0.443 109 L N 3.247 124.562 121.223 0.152 0.000 2.278 109 L HA 0.163 4.506 4.340 0.004 0.000 0.287 109 L C -0.526 176.376 176.870 0.053 0.000 1.072 109 L CA -0.097 54.800 54.840 0.095 0.000 0.819 109 L CB 0.535 42.618 42.059 0.040 0.000 1.176 109 L HN 0.197 nan 8.230 nan 0.000 0.435 110 M N 5.771 125.403 119.600 0.054 0.000 2.103 110 M HA 0.323 4.806 4.480 0.004 0.000 0.350 110 M C 0.966 177.280 176.300 0.023 0.000 1.100 110 M CA 0.099 55.418 55.300 0.032 0.000 1.042 110 M CB 0.730 33.349 32.600 0.032 0.000 1.368 110 M HN 0.614 nan 8.290 nan 0.000 0.404 111 R N 0.824 121.331 120.500 0.011 0.000 2.193 111 R HA -0.055 4.287 4.340 0.004 0.000 0.229 111 R C 1.088 177.395 176.300 0.011 0.000 1.110 111 R CA 1.037 57.143 56.100 0.010 0.000 0.988 111 R CB 0.271 30.570 30.300 -0.002 0.000 0.871 111 R HN 0.502 nan 8.270 nan 0.000 0.458 112 K N 0.034 120.432 120.400 -0.002 0.000 2.387 112 K HA 0.115 4.438 4.320 0.004 0.000 0.198 112 K C 0.688 177.302 176.600 0.023 0.000 1.022 112 K CA 0.354 56.639 56.287 -0.003 0.000 1.128 112 K CB 0.977 33.436 32.500 -0.069 0.000 0.853 112 K HN 0.286 nan 8.250 nan 0.000 0.523 113 G N 2.260 111.079 108.800 0.031 0.000 2.552 113 G HA2 -0.320 3.643 3.960 0.004 0.000 0.265 113 G HA3 -0.320 3.643 3.960 0.004 0.000 0.265 113 G C -0.619 174.313 174.900 0.053 0.000 1.234 113 G CA -0.358 44.771 45.100 0.049 0.000 0.944 113 G HN 0.387 nan 8.290 nan 0.000 0.568 114 E N 0.124 120.374 120.200 0.084 0.000 2.354 114 E HA 0.335 4.688 4.350 0.004 0.000 0.269 114 E C 1.417 178.103 176.600 0.143 0.000 1.036 114 E CA -0.329 56.135 56.400 0.106 0.000 0.876 114 E CB 1.380 31.164 29.700 0.140 0.000 1.009 114 E HN 0.517 nan 8.360 nan 0.000 0.416 115 L N 4.258 125.558 121.223 0.128 0.000 2.127 115 L HA -0.171 4.172 4.340 0.004 0.000 0.211 115 L C 1.659 178.649 176.870 0.199 0.000 1.089 115 L CA 1.621 56.550 54.840 0.150 0.000 0.757 115 L CB -0.500 41.620 42.059 0.103 0.000 0.899 115 L HN 0.685 nan 8.230 nan 0.000 0.434 116 F N 0.529 120.520 119.950 0.069 0.000 2.095 116 F HA -0.253 4.276 4.527 0.003 0.000 0.298 116 F C 2.120 177.955 175.800 0.058 0.000 1.104 116 F CA 2.158 60.192 58.000 0.057 0.000 1.232 116 F CB -0.312 38.711 39.000 0.038 0.000 0.987 116 F HN 0.212 nan 8.300 nan 0.000 0.475 117 D N -1.114 119.387 120.400 0.168 0.000 2.183 117 D HA -0.198 4.444 4.640 0.004 0.000 0.203 117 D C 1.934 178.244 176.300 0.015 0.000 0.969 117 D CA 1.154 55.196 54.000 0.071 0.000 0.842 117 D CB -0.713 40.180 40.800 0.156 0.000 0.957 117 D HN 0.414 nan 8.370 nan 0.000 0.484 118 Y N 1.362 121.635 120.300 -0.044 0.000 2.181 118 Y HA -0.163 4.390 4.550 0.005 0.000 0.288 118 Y C 2.137 177.977 175.900 -0.100 0.000 1.146 118 Y CA 0.942 59.010 58.100 -0.052 0.000 1.164 118 Y CB -0.399 38.048 38.460 -0.023 0.000 0.982 118 Y HN -0.084 nan 8.280 nan 0.000 0.515 119 L N -0.319 120.818 121.223 -0.143 0.000 2.046 119 L HA -0.170 4.172 4.340 0.004 0.000 0.208 119 L C 2.188 178.857 176.870 -0.334 0.000 1.077 119 L CA 2.557 57.246 54.840 -0.251 0.000 0.747 119 L CB -1.153 40.794 42.059 -0.186 0.000 0.896 119 L HN 0.252 nan 8.230 nan 0.000 0.432 120 T N -0.751 113.573 114.554 -0.384 0.000 2.684 120 T HA -0.244 4.109 4.350 0.004 0.000 0.267 120 T C 1.733 176.289 174.700 -0.241 0.000 1.036 120 T CA 1.721 63.620 62.100 -0.336 0.000 1.148 120 T CB -0.226 68.445 68.868 -0.328 0.000 0.863 120 T HN 0.501 nan 8.240 nan 0.000 0.436 121 E N 1.072 121.134 120.200 -0.230 0.000 2.031 121 E HA -0.160 4.192 4.350 0.004 0.000 0.193 121 E C 2.480 178.925 176.600 -0.258 0.000 0.994 121 E CA 1.586 57.861 56.400 -0.207 0.000 0.800 121 E CB -0.133 29.458 29.700 -0.181 0.000 0.752 121 E HN 0.499 nan 8.360 nan 0.000 0.447 122 K N 0.039 120.207 120.400 -0.387 0.000 2.418 122 K HA 0.117 4.439 4.320 0.004 0.000 0.195 122 K C 1.665 178.109 176.600 -0.262 0.000 1.035 122 K CA 0.956 57.025 56.287 -0.363 0.000 1.003 122 K CB -0.353 31.822 32.500 -0.543 0.000 0.793 122 K HN 0.202 nan 8.250 nan 0.000 0.494 123 V N -2.645 117.120 119.914 -0.249 0.000 0.516 123 V HA -0.277 3.846 4.120 0.004 0.000 0.092 123 V C 0.778 176.742 176.094 -0.217 0.000 2.243 123 V CA 1.869 64.042 62.300 -0.212 0.000 3.573 123 V CB -1.851 29.868 31.823 -0.173 0.000 0.862 123 V HN 1.543 nan 8.190 nan 0.000 0.902 124 A N -0.373 122.318 122.820 -0.215 0.000 2.549 124 A HA 0.812 5.135 4.320 0.004 0.000 0.297 124 A C -1.042 176.430 177.584 -0.187 0.000 1.061 124 A CA -0.491 51.417 52.037 -0.215 0.000 0.690 124 A CB 1.603 20.452 19.000 -0.253 0.000 1.287 124 A HN 0.561 nan 8.150 nan 0.000 0.402 125 L N 1.287 122.420 121.223 -0.149 0.000 2.387 125 L HA 0.604 4.946 4.340 0.004 0.000 0.266 125 L C 1.087 177.905 176.870 -0.086 0.000 1.059 125 L CA -0.773 54.016 54.840 -0.085 0.000 0.801 125 L CB 1.687 43.748 42.059 0.003 0.000 1.223 125 L HN 0.889 nan 8.230 nan 0.000 0.456 126 S N -0.977 114.698 115.700 -0.043 0.000 2.603 126 S HA 0.141 4.614 4.470 0.004 0.000 0.268 126 S C 0.649 175.250 174.600 0.002 0.000 1.317 126 S CA -0.630 57.548 58.200 -0.036 0.000 1.012 126 S CB 1.228 64.415 63.200 -0.022 0.000 0.926 126 S HN 0.673 nan 8.310 nan 0.000 0.539 127 E N 0.750 120.960 120.200 0.018 0.000 2.153 127 E HA -0.172 4.181 4.350 0.004 0.000 0.194 127 E C 1.869 178.512 176.600 0.071 0.000 0.988 127 E CA 0.979 57.447 56.400 0.112 0.000 0.811 127 E CB -0.113 29.672 29.700 0.141 0.000 0.746 127 E HN 0.744 nan 8.360 nan 0.000 0.466 128 K N 1.211 121.612 120.400 0.002 0.000 2.002 128 K HA -0.221 4.101 4.320 0.004 0.000 0.209 128 K C 2.086 178.682 176.600 -0.006 0.000 1.048 128 K CA 1.534 57.800 56.287 -0.034 0.000 0.930 128 K CB 0.039 32.521 32.500 -0.029 0.000 0.714 128 K HN -0.004 nan 8.250 nan 0.000 0.438 129 E N -0.743 119.473 120.200 0.026 0.000 2.152 129 E HA -0.105 4.248 4.350 0.004 0.000 0.192 129 E C 1.498 178.143 176.600 0.074 0.000 0.983 129 E CA 1.349 57.778 56.400 0.048 0.000 0.818 129 E CB 0.225 29.971 29.700 0.076 0.000 0.758 129 E HN 0.334 nan 8.360 nan 0.000 0.467 130 T N 0.382 114.997 114.554 0.102 0.000 2.777 130 T HA -0.128 4.224 4.350 0.004 0.000 0.266 130 T C 1.811 176.650 174.700 0.232 0.000 1.040 130 T CA 1.013 63.204 62.100 0.152 0.000 1.141 130 T CB -0.185 68.770 68.868 0.145 0.000 0.868 130 T HN 0.139 nan 8.240 nan 0.000 0.444 131 R N 0.833 121.455 120.500 0.204 0.000 2.091 131 R HA -0.109 4.234 4.340 0.004 0.000 0.238 131 R C 2.743 179.160 176.300 0.195 0.000 1.136 131 R CA 1.687 57.846 56.100 0.098 0.000 0.959 131 R CB -0.466 29.558 30.300 -0.460 0.000 0.856 131 R HN 0.322 nan 8.270 nan 0.000 0.437 132 S N 0.106 115.857 115.700 0.085 0.000 2.368 132 S HA -0.085 4.388 4.470 0.004 0.000 0.224 132 S C 1.932 176.554 174.600 0.037 0.000 1.029 132 S CA 1.198 59.428 58.200 0.050 0.000 0.988 132 S CB -0.129 63.080 63.200 0.014 0.000 0.838 132 S HN 0.364 nan 8.310 nan 0.000 0.462 133 I N 1.090 121.696 120.570 0.060 0.000 2.286 133 I HA -0.121 4.051 4.170 0.004 0.000 0.245 133 I C 2.486 178.638 176.117 0.058 0.000 1.104 133 I CA 0.954 62.274 61.300 0.033 0.000 1.397 133 I CB -0.237 37.794 38.000 0.051 0.000 1.072 133 I HN 0.327 nan 8.210 nan 0.000 0.417 134 M N -0.094 119.616 119.600 0.182 0.000 2.254 134 M HA -0.136 4.346 4.480 0.004 0.000 0.265 134 M C 2.344 178.709 176.300 0.107 0.000 1.066 134 M CA 1.393 56.840 55.300 0.245 0.000 1.123 134 M CB -1.164 31.725 32.600 0.482 0.000 1.388 134 M HN 0.215 nan 8.290 nan 0.000 0.425 135 R N -0.244 120.308 120.500 0.087 0.000 2.070 135 R HA -0.098 4.245 4.340 0.004 0.000 0.233 135 R C 2.237 178.407 176.300 -0.215 0.000 1.137 135 R CA 1.954 57.909 56.100 -0.242 0.000 0.945 135 R CB -0.032 30.224 30.300 -0.072 0.000 0.845 135 R HN 0.203 nan 8.270 nan 0.000 0.430 136 S N 0.894 116.464 115.700 -0.218 0.000 2.383 136 S HA -0.116 4.356 4.470 0.004 0.000 0.227 136 S C 1.672 176.155 174.600 -0.194 0.000 1.026 136 S CA 0.976 58.941 58.200 -0.392 0.000 0.981 136 S CB -0.204 62.518 63.200 -0.797 0.000 0.818 136 S HN 0.297 nan 8.310 nan 0.000 0.472 137 L N 1.516 122.670 121.223 -0.116 0.000 2.093 137 L HA 0.084 4.427 4.340 0.004 0.000 0.208 137 L C 1.812 178.639 176.870 -0.071 0.000 1.085 137 L CA 1.574 56.375 54.840 -0.065 0.000 0.755 137 L CB -0.448 41.590 42.059 -0.035 0.000 0.904 137 L HN 0.263 nan 8.230 nan 0.000 0.435 138 L N -0.921 120.243 121.223 -0.098 0.000 2.109 138 L HA -0.121 4.221 4.340 0.004 0.000 0.207 138 L C 2.446 179.269 176.870 -0.078 0.000 1.086 138 L CA 1.036 55.811 54.840 -0.108 0.000 0.760 138 L CB -0.478 41.472 42.059 -0.182 0.000 0.910 138 L HN 0.300 nan 8.230 nan 0.000 0.437 139 E N 0.254 120.420 120.200 -0.056 0.000 2.077 139 E HA -0.205 4.148 4.350 0.004 0.000 0.193 139 E C 2.318 178.981 176.600 0.104 0.000 0.989 139 E CA 1.154 57.584 56.400 0.049 0.000 0.800 139 E CB -0.134 29.619 29.700 0.088 0.000 0.746 139 E HN 0.488 nan 8.360 nan 0.000 0.452 140 A N 0.734 123.584 122.820 0.050 0.000 1.898 140 A HA -0.134 4.188 4.320 0.004 0.000 0.216 140 A C 2.472 180.034 177.584 -0.038 0.000 1.181 140 A CA 1.093 53.086 52.037 -0.074 0.000 0.620 140 A CB -0.600 18.403 19.000 0.006 0.000 0.819 140 A HN 0.116 nan 8.150 nan 0.000 0.442 141 V N -0.391 119.467 119.914 -0.093 0.000 2.295 141 V HA -0.213 3.909 4.120 0.004 0.000 0.246 141 V C 2.822 178.710 176.094 -0.344 0.000 1.049 141 V CA 2.305 64.449 62.300 -0.260 0.000 1.024 141 V CB -0.778 30.887 31.823 -0.262 0.000 0.648 141 V HN 0.669 nan 8.190 nan 0.000 0.447 142 S N -0.519 115.107 115.700 -0.124 0.000 2.370 142 S HA -0.243 4.230 4.470 0.004 0.000 0.226 142 S C 1.928 176.576 174.600 0.080 0.000 1.033 142 S CA 2.095 60.292 58.200 -0.004 0.000 1.011 142 S CB -0.462 62.768 63.200 0.051 0.000 0.852 142 S HN 0.585 nan 8.310 nan 0.000 0.457 143 F N 2.061 121.988 119.950 -0.039 0.000 2.075 143 F HA 0.024 4.554 4.527 0.004 0.000 0.297 143 F C 1.858 177.669 175.800 0.018 0.000 1.113 143 F CA 1.502 59.496 58.000 -0.009 0.000 1.218 143 F CB -0.594 38.337 39.000 -0.115 0.000 0.984 143 F HN 0.184 nan 8.300 nan 0.000 0.472 144 L N -0.225 120.946 121.223 -0.086 0.000 2.013 144 L HA -0.318 4.025 4.340 0.004 0.000 0.212 144 L C 2.624 179.528 176.870 0.056 0.000 1.073 144 L CA 2.118 56.929 54.840 -0.048 0.000 0.753 144 L CB -1.200 40.947 42.059 0.146 0.000 0.890 144 L HN 0.304 nan 8.230 nan 0.000 0.432 145 H N -0.988 118.075 119.070 -0.013 0.000 2.389 145 H HA -0.091 4.468 4.556 0.004 0.000 0.299 145 H C 2.283 177.597 175.328 -0.023 0.000 1.081 145 H CA 0.621 56.674 56.048 0.008 0.000 1.345 145 H CB 0.132 29.919 29.762 0.041 0.000 1.393 145 H HN 0.407 nan 8.280 nan 0.000 0.520 146 A N 0.926 123.788 122.820 0.070 0.000 2.015 146 A HA -0.130 4.193 4.320 0.004 0.000 0.219 146 A C 1.827 179.376 177.584 -0.058 0.000 1.163 146 A CA 1.138 53.180 52.037 0.009 0.000 0.646 146 A CB -0.115 18.890 19.000 0.009 0.000 0.806 146 A HN 0.438 nan 8.150 nan 0.000 0.448 147 N N 0.301 118.911 118.700 -0.151 0.000 2.268 147 N HA -0.015 4.727 4.740 0.004 0.000 0.204 147 N C -0.626 174.873 175.510 -0.019 0.000 1.124 147 N CA 0.043 52.997 53.050 -0.160 0.000 0.838 147 N CB 0.086 38.346 38.487 -0.378 0.000 0.994 147 N HN 0.330 nan 8.380 nan 0.000 0.489 148 N N 0.741 119.465 118.700 0.040 0.000 2.740 148 N HA -0.178 4.564 4.740 0.004 0.000 0.248 148 N C -0.928 174.663 175.510 0.135 0.000 1.062 148 N CA 0.801 53.907 53.050 0.095 0.000 0.704 148 N CB -1.443 37.140 38.487 0.160 0.000 0.968 148 N HN 0.385 nan 8.380 nan 0.000 0.547 149 I N 0.051 120.703 120.570 0.137 0.000 2.433 149 I HA 0.362 4.535 4.170 0.004 0.000 0.292 149 I C 0.182 176.450 176.117 0.253 0.000 1.001 149 I CA -0.918 60.492 61.300 0.183 0.000 1.119 149 I CB 2.127 40.239 38.000 0.187 0.000 1.289 149 I HN -0.251 nan 8.210 nan 0.000 0.438 150 V N 5.154 125.190 119.914 0.204 0.000 2.384 150 V HA 0.185 4.308 4.120 0.004 0.000 0.287 150 V C 0.973 177.212 176.094 0.243 0.000 1.020 150 V CA -0.522 61.922 62.300 0.240 0.000 0.850 150 V CB 1.199 33.108 31.823 0.142 0.000 0.987 150 V HN 0.787 nan 8.190 nan 0.000 0.436 151 H N 5.345 124.514 119.070 0.165 0.000 2.299 151 H HA -0.038 4.521 4.556 0.004 0.000 0.302 151 H C 1.383 176.742 175.328 0.051 0.000 1.078 151 H CA 2.109 58.165 56.048 0.014 0.000 1.323 151 H CB 0.326 30.007 29.762 -0.135 0.000 1.381 151 H HN 0.710 nan 8.280 nan 0.000 0.498 152 R N -0.359 120.287 120.500 0.242 0.000 3.994 152 R HA -0.185 4.158 4.340 0.004 0.000 0.403 152 R C -0.549 175.869 176.300 0.197 0.000 1.126 152 R CA 1.080 57.286 56.100 0.177 0.000 1.143 152 R CB -1.602 28.785 30.300 0.145 0.000 1.695 152 R HN 0.350 nan 8.270 nan 0.000 0.555 153 D N 0.200 120.822 120.400 0.370 0.000 3.007 153 D HA 0.216 4.859 4.640 0.004 0.000 0.363 153 D C -0.522 175.883 176.300 0.174 0.000 1.474 153 D CA -0.195 53.977 54.000 0.288 0.000 0.767 153 D CB 0.358 41.374 40.800 0.361 0.000 1.227 153 D HN 0.102 nan 8.370 nan 0.000 0.471 154 L N 1.930 123.170 121.223 0.028 0.000 2.418 154 L HA 0.294 4.637 4.340 0.004 0.000 0.274 154 L C 0.492 177.188 176.870 -0.288 0.000 1.135 154 L CA 0.443 55.145 54.840 -0.230 0.000 0.870 154 L CB 0.230 42.178 42.059 -0.186 0.000 1.154 154 L HN 0.097 nan 8.230 nan 0.000 0.462 155 K N 2.271 122.450 120.400 -0.368 0.000 2.642 155 K HA 0.395 4.718 4.320 0.004 0.000 0.290 155 K C -2.798 173.662 176.600 -0.234 0.000 1.006 155 K CA -1.541 54.385 56.287 -0.602 0.000 0.869 155 K CB 1.223 33.104 32.500 -1.032 0.000 1.499 155 K HN -0.126 nan 8.250 nan 0.000 0.403 156 P HA -0.144 nan 4.420 nan 0.000 0.221 156 P C 0.176 177.539 177.300 0.106 0.000 1.145 156 P CA 1.238 64.398 63.100 0.099 0.000 0.795 156 P CB 0.161 32.021 31.700 0.267 0.000 0.775 157 E N -1.102 119.107 120.200 0.014 0.000 2.274 157 E HA -0.071 4.282 4.350 0.004 0.000 0.194 157 E C 1.006 177.583 176.600 -0.039 0.000 0.996 157 E CA 0.744 57.124 56.400 -0.034 0.000 0.840 157 E CB -0.533 29.049 29.700 -0.196 0.000 0.772 157 E HN 0.243 nan 8.360 nan 0.000 0.491 158 N N -0.092 118.569 118.700 -0.066 0.000 2.235 158 N HA 0.177 4.920 4.740 0.004 0.000 0.209 158 N C -0.640 174.835 175.510 -0.059 0.000 1.122 158 N CA 0.148 53.161 53.050 -0.062 0.000 0.845 158 N CB 0.761 39.207 38.487 -0.069 0.000 1.004 158 N HN 0.120 nan 8.380 nan 0.000 0.499 159 I N 1.269 121.821 120.570 -0.031 0.000 2.389 159 I HA 0.312 4.485 4.170 0.004 0.000 0.288 159 I C -0.461 175.665 176.117 0.016 0.000 0.999 159 I CA -0.573 60.720 61.300 -0.012 0.000 1.129 159 I CB 1.666 39.658 38.000 -0.014 0.000 1.288 159 I HN -0.309 nan 8.210 nan 0.000 0.444 160 L N 6.787 128.022 121.223 0.019 0.000 2.331 160 L HA 0.628 4.971 4.340 0.004 0.000 0.275 160 L C -0.659 176.218 176.870 0.013 0.000 1.022 160 L CA -0.728 54.124 54.840 0.020 0.000 0.812 160 L CB 1.748 43.816 42.059 0.016 0.000 1.257 160 L HN 0.416 nan 8.230 nan 0.000 0.435 161 L N 1.130 122.347 121.223 -0.009 0.000 2.342 161 L HA 0.474 4.817 4.340 0.004 0.000 0.271 161 L C -0.645 176.205 176.870 -0.034 0.000 1.008 161 L CA -0.800 54.013 54.840 -0.046 0.000 0.818 161 L CB 1.929 43.905 42.059 -0.138 0.000 1.296 161 L HN 0.609 nan 8.230 nan 0.000 0.427 162 D N -1.036 119.344 120.400 -0.032 0.000 2.539 162 D HA 0.175 4.817 4.640 0.004 0.000 0.276 162 D C 0.100 176.372 176.300 -0.047 0.000 1.206 162 D CA -0.534 53.450 54.000 -0.026 0.000 1.081 162 D CB 0.587 41.381 40.800 -0.010 0.000 1.142 162 D HN 0.493 nan 8.370 nan 0.000 0.595 163 D N -1.656 118.723 120.400 -0.035 0.000 2.269 163 D HA -0.054 4.588 4.640 0.004 0.000 0.208 163 D C 0.668 176.945 176.300 -0.039 0.000 0.963 163 D CA 0.858 54.837 54.000 -0.036 0.000 0.864 163 D CB -0.386 40.399 40.800 -0.024 0.000 0.936 163 D HN 0.392 nan 8.370 nan 0.000 0.505 164 N N 0.374 119.053 118.700 -0.034 0.000 2.449 164 N HA 0.072 4.815 4.740 0.004 0.000 0.191 164 N C 0.024 175.511 175.510 -0.038 0.000 1.161 164 N CA 0.063 53.097 53.050 -0.027 0.000 0.863 164 N CB 0.246 38.725 38.487 -0.014 0.000 0.980 164 N HN -0.109 nan 8.380 nan 0.000 0.458 165 M N -0.194 119.363 119.600 -0.072 0.000 2.818 165 M HA -0.183 4.300 4.480 0.004 0.000 0.204 165 M C -0.914 175.348 176.300 -0.065 0.000 0.552 165 M CA 0.889 56.117 55.300 -0.118 0.000 0.687 165 M CB -1.787 30.737 32.600 -0.126 0.000 2.512 165 M HN 0.249 nan 8.290 nan 0.000 0.563 166 Q N 0.985 120.776 119.800 -0.015 0.000 2.243 166 Q HA 0.703 5.046 4.340 0.004 0.000 0.252 166 Q C 0.399 176.444 176.000 0.074 0.000 0.909 166 Q CA -0.242 55.596 55.803 0.058 0.000 0.922 166 Q CB 1.610 30.408 28.738 0.100 0.000 1.215 166 Q HN 0.757 nan 8.270 nan 0.000 0.427 167 I N -0.998 119.644 120.570 0.121 0.000 2.664 167 I HA 0.596 4.769 4.170 0.004 0.000 0.308 167 I C -0.384 175.868 176.117 0.225 0.000 0.984 167 I CA -0.820 60.546 61.300 0.109 0.000 1.213 167 I CB 1.384 39.402 38.000 0.030 0.000 1.379 167 I HN 0.309 nan 8.210 nan 0.000 0.501 168 R N 4.122 124.707 120.500 0.140 0.000 2.510 168 R HA 0.409 4.752 4.340 0.004 0.000 0.294 168 R C -1.498 174.876 176.300 0.122 0.000 1.056 168 R CA -0.984 55.208 56.100 0.154 0.000 0.918 168 R CB 2.051 32.422 30.300 0.119 0.000 1.187 168 R HN 0.610 nan 8.270 nan 0.000 0.437 169 L N 3.058 124.373 121.223 0.154 0.000 2.455 169 L HA 0.221 4.564 4.340 0.004 0.000 0.272 169 L C 0.015 177.051 176.870 0.278 0.000 1.174 169 L CA 0.831 55.744 54.840 0.123 0.000 0.869 169 L CB 0.843 42.966 42.059 0.106 0.000 1.130 169 L HN 0.800 nan 8.230 nan 0.000 0.474 170 S N 1.694 117.494 115.700 0.167 0.000 2.851 170 S HA 0.643 5.115 4.470 0.004 0.000 0.317 170 S C -0.762 173.937 174.600 0.165 0.000 1.144 170 S CA -0.446 57.883 58.200 0.216 0.000 0.862 170 S CB 0.996 64.198 63.200 0.003 0.000 1.259 170 S HN 0.646 nan 8.310 nan 0.000 0.564 171 D N -0.106 120.365 120.400 0.119 0.000 3.082 171 D HA -0.130 4.513 4.640 0.004 0.000 0.234 171 D C -0.903 175.324 176.300 -0.122 0.000 1.159 171 D CA 0.499 54.508 54.000 0.014 0.000 0.875 171 D CB -1.549 39.231 40.800 -0.034 0.000 0.946 171 D HN 0.447 nan 8.370 nan 0.000 0.411 172 F N -0.013 119.857 119.950 -0.133 0.000 2.663 172 F HA 0.306 4.836 4.527 0.005 0.000 0.299 172 F C 2.227 177.913 175.800 -0.190 0.000 1.143 172 F CA 0.100 57.958 58.000 -0.236 0.000 1.387 172 F CB 0.331 39.277 39.000 -0.091 0.000 1.019 172 F HN 0.383 nan 8.300 nan 0.000 0.523 173 G N -0.525 108.189 108.800 -0.144 0.000 2.470 173 G HA2 -0.243 3.720 3.960 0.004 0.000 0.220 173 G HA3 -0.243 3.720 3.960 0.004 0.000 0.220 173 G C 1.222 175.923 174.900 -0.330 0.000 1.121 173 G CA 0.733 45.671 45.100 -0.271 0.000 0.766 173 G HN 0.310 nan 8.290 nan 0.000 0.553 174 F N 1.130 121.039 119.950 -0.068 0.000 2.678 174 F HA 0.353 4.882 4.527 0.004 0.000 0.305 174 F C 1.381 177.160 175.800 -0.035 0.000 1.090 174 F CA -1.204 56.772 58.000 -0.041 0.000 1.272 174 F CB 0.091 39.068 39.000 -0.038 0.000 1.060 174 F HN -0.152 nan 8.300 nan 0.000 0.576 175 S N 1.018 116.761 115.700 0.072 0.000 2.568 175 S HA 0.309 4.782 4.470 0.004 0.000 0.282 175 S C 0.077 174.766 174.600 0.149 0.000 1.338 175 S CA -0.239 58.018 58.200 0.095 0.000 1.045 175 S CB 0.384 63.685 63.200 0.168 0.000 0.873 175 S HN 0.417 nan 8.310 nan 0.000 0.516 176 C N 1.509 120.899 119.300 0.149 0.000 3.239 176 C HA 0.730 5.193 4.460 0.004 0.000 0.317 176 C C -0.515 174.559 174.990 0.140 0.000 1.310 176 C CA -1.244 57.855 59.018 0.135 0.000 1.371 176 C CB 0.271 28.062 27.740 0.085 0.000 1.714 176 C HN 1.011 nan 8.230 nan 0.000 0.473 177 H N 1.271 120.386 119.070 0.076 0.000 2.610 177 H HA 0.676 5.235 4.556 0.005 0.000 0.336 177 H C -0.991 174.352 175.328 0.025 0.000 1.087 177 H CA -0.332 55.750 56.048 0.056 0.000 1.405 177 H CB 0.930 30.728 29.762 0.060 0.000 1.460 177 H HN 0.862 nan 8.280 nan 0.000 0.538 178 L N 4.630 125.535 121.223 -0.530 0.000 2.377 178 L HA 0.313 4.655 4.340 0.004 0.000 0.270 178 L C -0.797 175.842 176.870 -0.386 0.000 0.991 178 L CA -0.381 54.175 54.840 -0.473 0.000 0.851 178 L CB 1.275 43.206 42.059 -0.214 0.000 1.218 178 L HN 0.859 nan 8.230 nan 0.000 0.420 179 E N 6.015 125.978 120.200 -0.395 0.000 2.465 179 E HA 0.090 4.443 4.350 0.004 0.000 0.260 179 E C -2.156 174.409 176.600 -0.059 0.000 0.980 179 E CA -1.262 55.091 56.400 -0.079 0.000 0.927 179 E CB 0.067 29.754 29.700 -0.021 0.000 0.934 179 E HN 0.446 nan 8.360 nan 0.000 0.459 180 P HA -0.030 nan 4.420 nan 0.000 0.265 180 P C 0.744 178.028 177.300 -0.027 0.000 1.193 180 P CA 0.786 63.873 63.100 -0.021 0.000 0.765 180 P CB 0.763 32.464 31.700 0.000 0.000 0.823 181 G N 1.375 110.154 108.800 -0.035 0.000 2.299 181 G HA2 -0.193 3.769 3.960 0.004 0.000 0.237 181 G HA3 -0.193 3.769 3.960 0.004 0.000 0.237 181 G C 0.209 175.079 174.900 -0.050 0.000 1.027 181 G CA -0.284 44.795 45.100 -0.034 0.000 0.619 181 G HN 0.530 nan 8.290 nan 0.000 0.513 182 E N 0.972 121.133 120.200 -0.066 0.000 2.371 182 E HA 0.592 4.945 4.350 0.004 0.000 0.257 182 E C 0.218 176.750 176.600 -0.114 0.000 1.134 182 E CA 0.038 56.386 56.400 -0.088 0.000 0.919 182 E CB 0.891 30.531 29.700 -0.099 0.000 1.025 182 E HN 0.370 nan 8.360 nan 0.000 0.438 183 K N 0.882 121.200 120.400 -0.136 0.000 2.443 183 K HA 0.544 4.867 4.320 0.004 0.000 0.251 183 K C -0.215 176.220 176.600 -0.276 0.000 0.972 183 K CA -0.767 55.409 56.287 -0.186 0.000 0.833 183 K CB 1.668 34.088 32.500 -0.132 0.000 1.317 183 K HN 0.300 nan 8.250 nan 0.000 0.441 184 L N 0.880 121.800 121.223 -0.505 0.000 2.304 184 L HA 0.542 4.884 4.340 0.004 0.000 0.268 184 L C 1.205 177.633 176.870 -0.737 0.000 1.010 184 L CA -0.599 53.837 54.840 -0.673 0.000 0.813 184 L CB 1.445 42.945 42.059 -0.932 0.000 1.315 184 L HN 0.562 nan 8.230 nan 0.000 0.445 185 R N -1.017 119.242 120.500 -0.402 0.000 2.612 185 R HA 0.123 4.466 4.340 0.004 0.000 0.260 185 R C -0.095 176.256 176.300 0.085 0.000 0.943 185 R CA -0.356 55.689 56.100 -0.093 0.000 1.036 185 R CB 0.738 31.005 30.300 -0.055 0.000 1.520 185 R HN 0.561 nan 8.270 nan 0.000 0.563 186 E N 2.394 122.626 120.200 0.053 0.000 2.465 186 E HA -0.051 4.302 4.350 0.004 0.000 0.260 186 E C -0.903 175.764 176.600 0.112 0.000 0.980 186 E CA -0.105 56.339 56.400 0.074 0.000 0.927 186 E CB 0.602 30.330 29.700 0.048 0.000 0.934 186 E HN -0.094 nan 8.360 nan 0.000 0.459 187 L N 7.329 128.554 121.223 0.004 0.000 2.295 187 L HA 0.222 4.565 4.340 0.004 0.000 0.288 187 L C -0.770 175.993 176.870 -0.179 0.000 1.079 187 L CA -0.062 54.727 54.840 -0.084 0.000 0.830 187 L CB -0.492 41.515 42.059 -0.086 0.000 1.200 187 L HN 0.665 nan 8.230 nan 0.000 0.438 188 C N 2.034 121.153 119.300 -0.301 0.000 3.311 188 C HA 1.021 5.484 4.460 0.004 0.000 0.325 188 C C 0.193 174.800 174.990 -0.637 0.000 1.352 188 C CA -0.299 58.323 59.018 -0.660 0.000 1.308 188 C CB 1.100 28.258 27.740 -0.971 0.000 1.619 188 C HN 1.567 nan 8.230 nan 0.000 0.469 189 G N 0.698 108.979 108.800 -0.865 0.000 2.541 189 G HA2 0.359 4.321 3.960 0.004 0.000 0.686 189 G HA3 0.359 4.321 3.960 0.004 0.000 0.686 189 G C -0.774 174.066 174.900 -0.100 0.000 1.286 189 G CA -0.321 44.597 45.100 -0.304 0.000 0.894 189 G HN 1.451 nan 8.290 nan 0.000 0.575 190 T N 2.777 117.372 114.554 0.069 0.000 2.832 190 T HA 0.482 4.835 4.350 0.004 0.000 0.296 190 T C -1.039 173.763 174.700 0.169 0.000 0.968 190 T CA -0.338 61.855 62.100 0.155 0.000 1.107 190 T CB 1.659 70.666 68.868 0.232 0.000 0.916 190 T HN 0.347 nan 8.240 nan 0.000 0.517 191 P HA -0.128 nan 4.420 nan 0.000 0.216 191 P C 1.775 179.124 177.300 0.081 0.000 1.154 191 P CA 0.966 64.095 63.100 0.048 0.000 0.865 191 P CB -0.073 31.644 31.700 0.029 0.000 0.789 192 G N -2.330 106.559 108.800 0.148 0.000 2.470 192 G HA2 -0.229 3.734 3.960 0.004 0.000 0.220 192 G HA3 -0.229 3.734 3.960 0.004 0.000 0.220 192 G C 0.775 175.636 174.900 -0.066 0.000 1.121 192 G CA 0.528 45.667 45.100 0.065 0.000 0.766 192 G HN 0.300 nan 8.290 nan 0.000 0.553 193 Y N -0.178 120.240 120.300 0.197 0.000 2.458 193 Y HA 0.415 4.968 4.550 0.005 0.000 0.256 193 Y C 1.150 177.180 175.900 0.217 0.000 1.159 193 Y CA -0.703 57.540 58.100 0.239 0.000 1.261 193 Y CB 0.290 38.846 38.460 0.160 0.000 1.119 193 Y HN -0.064 nan 8.280 nan 0.000 0.524 194 L N 1.086 122.382 121.223 0.121 0.000 2.410 194 L HA 0.280 4.623 4.340 0.004 0.000 0.273 194 L C 0.735 177.324 176.870 -0.469 0.000 1.152 194 L CA -0.618 54.140 54.840 -0.136 0.000 0.855 194 L CB 0.449 42.383 42.059 -0.208 0.000 1.129 194 L HN 0.110 nan 8.230 nan 0.000 0.463 195 A N 5.595 128.021 122.820 -0.656 0.000 2.386 195 A HA 0.324 4.647 4.320 0.004 0.000 0.248 195 A C -1.559 175.443 177.584 -0.970 0.000 1.082 195 A CA -1.120 50.190 52.037 -1.210 0.000 0.789 195 A CB 0.042 18.676 19.000 -0.610 0.000 1.025 195 A HN 0.614 nan 8.150 nan 0.000 0.490 196 P HA -0.202 nan 4.420 nan 0.000 0.216 196 P C 1.270 178.301 177.300 -0.448 0.000 1.150 196 P CA 1.624 64.329 63.100 -0.658 0.000 0.837 196 P CB 0.050 31.412 31.700 -0.563 0.000 0.786 197 E N 0.238 120.214 120.200 -0.372 0.000 2.204 197 E HA -0.152 4.201 4.350 0.004 0.000 0.195 197 E C 1.893 178.312 176.600 -0.301 0.000 0.990 197 E CA 1.120 57.367 56.400 -0.255 0.000 0.821 197 E CB -1.172 28.509 29.700 -0.033 0.000 0.750 197 E HN 0.303 nan 8.360 nan 0.000 0.477 198 I N 0.950 121.281 120.570 -0.398 0.000 2.286 198 I HA -0.224 3.948 4.170 0.004 0.000 0.245 198 I C 2.652 178.591 176.117 -0.297 0.000 1.104 198 I CA 0.817 61.864 61.300 -0.421 0.000 1.397 198 I CB -0.265 37.350 38.000 -0.640 0.000 1.072 198 I HN 0.019 nan 8.210 nan 0.000 0.417 199 L N 0.436 121.465 121.223 -0.324 0.000 2.056 199 L HA -0.192 4.150 4.340 0.004 0.000 0.207 199 L C 2.547 179.264 176.870 -0.256 0.000 1.078 199 L CA 1.426 56.107 54.840 -0.265 0.000 0.749 199 L CB -0.567 41.328 42.059 -0.273 0.000 0.901 199 L HN 0.111 nan 8.230 nan 0.000 0.433 200 K N -0.053 120.149 120.400 -0.330 0.000 2.063 200 K HA -0.205 4.118 4.320 0.004 0.000 0.208 200 K C 2.163 178.516 176.600 -0.411 0.000 1.048 200 K CA 1.932 57.993 56.287 -0.377 0.000 0.928 200 K CB -0.389 31.805 32.500 -0.511 0.000 0.713 200 K HN 0.570 nan 8.250 nan 0.000 0.442 201 C N -0.055 118.955 119.300 -0.482 0.000 2.696 201 C HA 0.201 4.664 4.460 0.004 0.000 0.264 201 C C 2.488 177.425 174.990 -0.089 0.000 1.288 201 C CA 0.059 58.931 59.018 -0.242 0.000 1.717 201 C CB -0.910 26.773 27.740 -0.094 0.000 1.893 201 C HN 0.407 nan 8.230 nan 0.000 0.577 202 S N 1.267 116.903 115.700 -0.107 0.000 2.406 202 S HA -0.029 4.444 4.470 0.004 0.000 0.228 202 S C 1.634 176.196 174.600 -0.063 0.000 1.020 202 S CA 1.494 59.653 58.200 -0.069 0.000 0.965 202 S CB -0.483 62.663 63.200 -0.090 0.000 0.798 202 S HN 0.599 nan 8.310 nan 0.000 0.488 203 M N 1.011 120.563 119.600 -0.080 0.000 2.534 203 M HA 0.323 4.806 4.480 0.004 0.000 0.263 203 M C -0.174 176.099 176.300 -0.044 0.000 1.152 203 M CA 0.471 55.734 55.300 -0.063 0.000 1.145 203 M CB 0.518 33.072 32.600 -0.076 0.000 1.333 203 M HN 0.169 nan 8.290 nan 0.000 0.477 204 D N -0.114 120.262 120.400 -0.039 0.000 2.453 204 D HA 0.141 4.783 4.640 0.004 0.000 0.238 204 D C 0.298 176.613 176.300 0.026 0.000 1.088 204 D CA 0.051 54.049 54.000 -0.003 0.000 0.854 204 D CB 1.268 42.077 40.800 0.015 0.000 1.076 204 D HN -0.133 nan 8.370 nan 0.000 0.533 205 E N 1.270 121.479 120.200 0.015 0.000 2.338 205 E HA -0.094 4.258 4.350 0.004 0.000 0.197 205 E C 1.702 178.318 176.600 0.026 0.000 1.007 205 E CA 1.163 57.573 56.400 0.016 0.000 0.849 205 E CB 0.114 29.815 29.700 0.001 0.000 0.774 205 E HN 0.622 nan 8.360 nan 0.000 0.506 206 T N -2.379 112.194 114.554 0.032 0.000 3.067 206 T HA -0.068 4.285 4.350 0.004 0.000 0.261 206 T C 1.013 175.731 174.700 0.031 0.000 1.110 206 T CA -0.084 62.027 62.100 0.020 0.000 1.113 206 T CB -0.298 68.575 68.868 0.008 0.000 0.917 206 T HN 0.137 nan 8.240 nan 0.000 0.499 207 H N 3.582 122.638 119.070 -0.024 0.000 2.964 207 H HA 0.116 4.675 4.556 0.005 0.000 0.328 207 H C -1.351 173.962 175.328 -0.024 0.000 1.030 207 H CA -1.384 54.650 56.048 -0.023 0.000 1.445 207 H CB 1.495 31.243 29.762 -0.023 0.000 1.449 207 H HN 0.085 nan 8.280 nan 0.000 0.581 208 P HA -0.008 nan 4.420 nan 0.000 0.225 208 P C 0.472 177.767 177.300 -0.008 0.000 1.148 208 P CA 1.310 64.322 63.100 -0.147 0.000 0.779 208 P CB 0.400 31.967 31.700 -0.221 0.000 0.780 209 G N -0.073 108.847 108.800 0.201 0.000 2.498 209 G HA2 0.028 3.991 3.960 0.004 0.000 0.651 209 G HA3 0.028 3.991 3.960 0.004 0.000 0.651 209 G C -1.326 173.678 174.900 0.173 0.000 1.284 209 G CA -0.512 44.671 45.100 0.137 0.000 0.950 209 G HN 0.335 nan 8.290 nan 0.000 0.511 210 Y N -1.335 118.982 120.300 0.028 0.000 2.598 210 Y HA 0.919 5.472 4.550 0.005 0.000 0.340 210 Y C 0.656 176.543 175.900 -0.023 0.000 1.038 210 Y CA -0.352 57.750 58.100 0.004 0.000 1.100 210 Y CB 1.313 39.756 38.460 -0.028 0.000 1.281 210 Y HN 1.395 nan 8.280 nan 0.000 0.488 211 G N 0.607 109.516 108.800 0.183 0.000 3.252 211 G HA2 0.276 4.239 3.960 0.004 0.000 0.181 211 G HA3 0.276 4.239 3.960 0.004 0.000 0.181 211 G C -0.349 174.604 174.900 0.088 0.000 1.187 211 G CA -0.820 44.312 45.100 0.053 0.000 0.886 211 G HN 0.764 nan 8.290 nan 0.000 0.615 212 K N 0.012 120.365 120.400 -0.077 0.000 2.439 212 K HA 0.055 4.378 4.320 0.004 0.000 0.197 212 K C 1.497 178.077 176.600 -0.033 0.000 1.041 212 K CA 1.352 57.486 56.287 -0.256 0.000 0.970 212 K CB 0.099 32.058 32.500 -0.902 0.000 0.773 212 K HN 0.300 nan 8.250 nan 0.000 0.479 213 E N 1.660 121.896 120.200 0.059 0.000 2.265 213 E HA -0.157 4.195 4.350 0.004 0.000 0.196 213 E C 2.048 178.760 176.600 0.186 0.000 0.996 213 E CA 1.326 57.810 56.400 0.140 0.000 0.832 213 E CB -0.420 29.353 29.700 0.123 0.000 0.756 213 E HN 0.386 nan 8.360 nan 0.000 0.491 214 V N -0.677 119.328 119.914 0.152 0.000 2.490 214 V HA -0.234 3.889 4.120 0.004 0.000 0.250 214 V C 1.464 177.678 176.094 0.201 0.000 1.061 214 V CA 1.981 64.348 62.300 0.111 0.000 1.064 214 V CB -0.322 31.463 31.823 -0.064 0.000 0.670 214 V HN 0.010 nan 8.190 nan 0.000 0.461 215 D N 0.503 121.045 120.400 0.237 0.000 2.178 215 D HA -0.027 4.616 4.640 0.004 0.000 0.202 215 D C 2.004 178.432 176.300 0.213 0.000 0.974 215 D CA 1.490 55.636 54.000 0.244 0.000 0.841 215 D CB -0.056 40.945 40.800 0.334 0.000 0.953 215 D HN 0.496 nan 8.370 nan 0.000 0.478 216 L N -0.195 121.171 121.223 0.239 0.000 2.270 216 L HA -0.008 4.335 4.340 0.004 0.000 0.210 216 L C 2.306 179.286 176.870 0.182 0.000 1.104 216 L CA 0.313 55.265 54.840 0.187 0.000 0.804 216 L CB -0.077 42.095 42.059 0.188 0.000 0.937 216 L HN 0.175 nan 8.230 nan 0.000 0.450 217 W N 1.269 122.615 121.300 0.077 0.000 2.355 217 W HA -0.223 4.439 4.660 0.003 0.000 0.309 217 W C 2.318 178.890 176.519 0.087 0.000 1.206 217 W CA 1.787 59.169 57.345 0.061 0.000 1.284 217 W CB -0.172 29.303 29.460 0.026 0.000 1.145 217 W HN 0.192 nan 8.180 nan 0.000 0.502 218 A N 0.391 123.417 122.820 0.344 0.000 1.940 218 A HA -0.245 4.077 4.320 0.004 0.000 0.219 218 A C 2.170 179.867 177.584 0.189 0.000 1.176 218 A CA 2.018 54.250 52.037 0.325 0.000 0.631 218 A CB -1.495 17.677 19.000 0.286 0.000 0.814 218 A HN 0.372 nan 8.150 nan 0.000 0.446 219 C N -1.086 118.278 119.300 0.106 0.000 2.429 219 C HA -0.017 4.446 4.460 0.004 0.000 0.277 219 C C 2.995 178.002 174.990 0.027 0.000 1.262 219 C CA 0.664 59.720 59.018 0.064 0.000 1.733 219 C CB -1.626 26.146 27.740 0.054 0.000 2.010 219 C HN 0.715 nan 8.230 nan 0.000 0.483 220 G N 0.201 108.963 108.800 -0.064 0.000 2.418 220 G HA2 -0.150 3.813 3.960 0.004 0.000 0.217 220 G HA3 -0.150 3.813 3.960 0.004 0.000 0.217 220 G C 1.647 176.446 174.900 -0.169 0.000 1.158 220 G CA 1.331 46.327 45.100 -0.173 0.000 0.771 220 G HN 0.409 nan 8.290 nan 0.000 0.545 221 V N 1.029 120.838 119.914 -0.176 0.000 2.358 221 V HA -0.127 3.995 4.120 0.004 0.000 0.246 221 V C 2.761 178.925 176.094 0.117 0.000 1.047 221 V CA 1.435 63.663 62.300 -0.121 0.000 1.035 221 V CB -0.391 31.363 31.823 -0.114 0.000 0.658 221 V HN 0.376 nan 8.190 nan 0.000 0.452 222 I N -0.495 120.212 120.570 0.228 0.000 2.142 222 I HA -0.254 3.919 4.170 0.004 0.000 0.240 222 I C 2.431 178.653 176.117 0.175 0.000 1.078 222 I CA 1.454 62.904 61.300 0.249 0.000 1.343 222 I CB -0.469 37.635 38.000 0.174 0.000 1.046 222 I HN 0.292 nan 8.210 nan 0.000 0.405 223 L N 0.515 121.811 121.223 0.122 0.000 2.013 223 L HA -0.291 4.051 4.340 0.004 0.000 0.212 223 L C 2.328 179.290 176.870 0.153 0.000 1.073 223 L CA 1.959 56.853 54.840 0.090 0.000 0.753 223 L CB -0.967 41.103 42.059 0.018 0.000 0.890 223 L HN 0.183 nan 8.230 nan 0.000 0.432 224 F N 0.118 120.103 119.950 0.058 0.000 2.069 224 F HA -0.256 4.273 4.527 0.004 0.000 0.298 224 F C 2.388 178.296 175.800 0.180 0.000 1.113 224 F CA 2.375 60.501 58.000 0.211 0.000 1.214 224 F CB -0.871 38.124 39.000 -0.008 0.000 0.978 224 F HN 0.125 nan 8.300 nan 0.000 0.474 225 T N 1.550 116.350 114.554 0.410 0.000 2.788 225 T HA -0.178 4.175 4.350 0.004 0.000 0.268 225 T C 2.184 176.931 174.700 0.079 0.000 1.044 225 T CA 1.684 63.936 62.100 0.253 0.000 1.139 225 T CB -0.550 68.457 68.868 0.233 0.000 0.867 225 T HN 0.244 nan 8.240 nan 0.000 0.454 226 L N 0.141 121.403 121.223 0.065 0.000 2.046 226 L HA -0.038 4.304 4.340 0.004 0.000 0.208 226 L C 2.416 179.218 176.870 -0.112 0.000 1.077 226 L CA 1.184 56.022 54.840 -0.002 0.000 0.747 226 L CB -0.554 41.530 42.059 0.041 0.000 0.896 226 L HN 0.263 nan 8.230 nan 0.000 0.432 227 L N -0.808 120.301 121.223 -0.190 0.000 2.127 227 L HA -0.035 4.307 4.340 0.004 0.000 0.203 227 L C 2.748 179.218 176.870 -0.667 0.000 1.080 227 L CA 0.945 55.531 54.840 -0.423 0.000 0.768 227 L CB -0.568 41.182 42.059 -0.514 0.000 0.924 227 L HN 0.159 nan 8.230 nan 0.000 0.444 228 A N -0.575 121.837 122.820 -0.681 0.000 1.975 228 A HA 0.200 4.523 4.320 0.004 0.000 0.215 228 A C 1.905 179.305 177.584 -0.307 0.000 1.170 228 A CA 1.084 52.735 52.037 -0.644 0.000 0.656 228 A CB -0.480 18.324 19.000 -0.326 0.000 0.821 228 A HN 0.516 nan 8.150 nan 0.000 0.449 229 G N -1.147 107.536 108.800 -0.195 0.000 2.179 229 G HA2 -0.165 3.798 3.960 0.004 0.000 0.260 229 G HA3 -0.165 3.798 3.960 0.004 0.000 0.260 229 G C 0.306 175.132 174.900 -0.123 0.000 0.977 229 G CA 0.988 45.991 45.100 -0.163 0.000 0.641 229 G HN 1.916 nan 8.290 nan 0.000 0.533 230 S N -0.596 115.079 115.700 -0.042 0.000 2.556 230 S HA 0.844 5.317 4.470 0.004 0.000 0.271 230 S C -3.120 171.532 174.600 0.086 0.000 1.135 230 S CA -1.035 57.132 58.200 -0.055 0.000 0.858 230 S CB 3.551 66.706 63.200 -0.075 0.000 1.114 230 S HN 0.256 nan 8.310 nan 0.000 0.468 231 P HA 0.356 nan 4.420 nan 0.000 0.276 231 P C -2.028 175.097 177.300 -0.292 0.000 1.244 231 P CA -1.613 61.430 63.100 -0.096 0.000 0.801 231 P CB 0.281 31.909 31.700 -0.119 0.000 1.006 232 P HA -0.007 nan 4.420 nan 0.000 0.219 232 P C -0.209 176.468 177.300 -1.038 0.000 1.150 232 P CA 1.276 63.398 63.100 -1.630 0.000 0.814 232 P CB 0.049 30.222 31.700 -2.545 0.000 0.787 233 F N -0.681 119.173 119.950 -0.161 0.000 2.366 233 F HA 0.481 5.010 4.527 0.003 0.000 0.366 233 F C -0.156 175.750 175.800 0.177 0.000 1.096 233 F CA -0.892 57.115 58.000 0.012 0.000 1.060 233 F CB 0.431 39.434 39.000 0.005 0.000 1.282 233 F HN -0.128 nan 8.300 nan 0.000 0.450 234 W N 3.921 125.281 121.300 0.101 0.000 3.127 234 W HA 0.586 5.249 4.660 0.005 0.000 0.330 234 W C -1.530 175.080 176.519 0.153 0.000 1.187 234 W CA -0.562 56.842 57.345 0.097 0.000 1.198 234 W CB 1.345 30.833 29.460 0.046 0.000 1.408 234 W HN 0.412 nan 8.180 nan 0.000 0.529 235 H N 1.809 120.642 119.070 -0.394 0.000 3.094 235 H HA 0.286 4.844 4.556 0.003 0.000 0.346 235 H C 0.980 175.969 175.328 -0.566 0.000 1.238 235 H CA 0.424 56.288 56.048 -0.306 0.000 1.209 235 H CB 1.766 31.438 29.762 -0.151 0.000 1.911 235 H HN 0.634 nan 8.280 nan 0.000 0.540 236 R N 2.930 123.183 120.500 -0.412 0.000 2.103 236 R HA -0.056 4.286 4.340 0.004 0.000 0.242 236 R C 0.837 177.086 176.300 -0.086 0.000 1.142 236 R CA 1.493 57.439 56.100 -0.257 0.000 0.960 236 R CB -0.627 29.578 30.300 -0.160 0.000 0.858 236 R HN 0.446 nan 8.270 nan 0.000 0.439 237 R N 0.493 121.111 120.500 0.197 0.000 2.198 237 R HA 0.294 4.637 4.340 0.004 0.000 0.339 237 R C 1.704 177.958 176.300 -0.076 0.000 1.020 237 R CA 0.461 56.578 56.100 0.029 0.000 0.864 237 R CB 0.877 31.175 30.300 -0.003 0.000 1.105 237 R HN 0.619 nan 8.270 nan 0.000 0.463 238 Q N 2.552 122.285 119.800 -0.112 0.000 2.197 238 Q HA -0.160 4.182 4.340 0.004 0.000 0.207 238 Q C 1.718 177.647 176.000 -0.118 0.000 0.984 238 Q CA 1.805 57.535 55.803 -0.121 0.000 0.869 238 Q CB -0.487 28.196 28.738 -0.093 0.000 0.906 238 Q HN 0.577 nan 8.270 nan 0.000 0.426 239 I N 0.128 120.625 120.570 -0.121 0.000 2.546 239 I HA -0.051 4.122 4.170 0.004 0.000 0.255 239 I C 2.709 178.727 176.117 -0.165 0.000 1.163 239 I CA 1.163 62.388 61.300 -0.125 0.000 1.457 239 I CB -0.026 37.912 38.000 -0.104 0.000 1.092 239 I HN 0.492 nan 8.210 nan 0.000 0.434 240 L N -1.128 119.944 121.223 -0.251 0.000 2.240 240 L HA -0.018 4.325 4.340 0.004 0.000 0.211 240 L C 2.413 179.150 176.870 -0.222 0.000 1.106 240 L CA 1.862 56.495 54.840 -0.345 0.000 0.793 240 L CB -1.242 40.345 42.059 -0.787 0.000 0.927 240 L HN 0.365 nan 8.230 nan 0.000 0.446 241 M N -0.962 118.553 119.600 -0.142 0.000 2.159 241 M HA -0.133 4.350 4.480 0.004 0.000 0.263 241 M C 2.256 178.518 176.300 -0.064 0.000 1.063 241 M CA 1.702 56.983 55.300 -0.033 0.000 1.110 241 M CB -0.109 32.472 32.600 -0.032 0.000 1.374 241 M HN 0.558 nan 8.290 nan 0.000 0.411 242 L N -0.097 121.060 121.223 -0.110 0.000 2.093 242 L HA -0.219 4.123 4.340 0.004 0.000 0.208 242 L C 3.122 179.895 176.870 -0.163 0.000 1.085 242 L CA 1.587 56.340 54.840 -0.144 0.000 0.755 242 L CB -1.227 40.751 42.059 -0.135 0.000 0.904 242 L HN 0.369 nan 8.230 nan 0.000 0.435 243 R N -0.427 119.993 120.500 -0.133 0.000 2.081 243 R HA -0.176 4.166 4.340 0.004 0.000 0.235 243 R C 1.880 178.119 176.300 -0.101 0.000 1.131 243 R CA 1.805 57.835 56.100 -0.116 0.000 0.960 243 R CB -1.120 29.117 30.300 -0.104 0.000 0.856 243 R HN 0.136 nan 8.270 nan 0.000 0.436 244 M N 0.729 120.289 119.600 -0.067 0.000 2.080 244 M HA 0.041 4.524 4.480 0.004 0.000 0.260 244 M C 2.247 178.447 176.300 -0.167 0.000 1.068 244 M CA 1.275 56.586 55.300 0.018 0.000 1.109 244 M CB -0.581 32.124 32.600 0.176 0.000 1.342 244 M HN 0.404 nan 8.290 nan 0.000 0.405 245 I N -1.040 119.282 120.570 -0.413 0.000 2.076 245 I HA -0.380 3.793 4.170 0.004 0.000 0.237 245 I C 2.405 178.229 176.117 -0.489 0.000 1.059 245 I CA 1.537 62.375 61.300 -0.771 0.000 1.317 245 I CB -0.496 37.153 38.000 -0.585 0.000 1.037 245 I HN 0.267 nan 8.210 nan 0.000 0.398 246 M N 0.161 119.556 119.600 -0.342 0.000 2.202 246 M HA -0.216 4.267 4.480 0.004 0.000 0.262 246 M C 2.337 178.543 176.300 -0.157 0.000 1.063 246 M CA 2.210 57.350 55.300 -0.267 0.000 1.097 246 M CB -0.518 31.955 32.600 -0.213 0.000 1.382 246 M HN 0.446 nan 8.290 nan 0.000 0.413 247 E N -0.265 119.875 120.200 -0.100 0.000 2.474 247 E HA 0.293 4.645 4.350 0.004 0.000 0.194 247 E C 1.283 177.918 176.600 0.059 0.000 1.041 247 E CA 0.592 56.978 56.400 -0.023 0.000 0.874 247 E CB -0.694 28.997 29.700 -0.016 0.000 0.914 247 E HN 0.681 nan 8.360 nan 0.000 0.498 248 G N 0.413 109.272 108.800 0.098 0.000 2.273 248 G HA2 -0.239 3.723 3.960 0.004 0.000 0.280 248 G HA3 -0.239 3.723 3.960 0.004 0.000 0.280 248 G C 0.249 175.417 174.900 0.447 0.000 1.047 248 G CA 0.538 45.858 45.100 0.367 0.000 0.869 248 G HN 0.632 nan 8.290 nan 0.000 0.502 249 Q N -0.746 119.268 119.800 0.357 0.000 2.406 249 Q HA 0.590 4.932 4.340 0.004 0.000 0.242 249 Q C -0.041 176.162 176.000 0.338 0.000 1.036 249 Q CA -0.104 55.831 55.803 0.221 0.000 0.904 249 Q CB 0.383 29.188 28.738 0.112 0.000 1.244 249 Q HN 1.088 nan 8.270 nan 0.000 0.478 250 Y N -1.306 118.982 120.300 -0.021 0.000 2.615 250 Y HA 0.732 5.285 4.550 0.004 0.000 0.341 250 Y C -0.607 175.086 175.900 -0.345 0.000 1.089 250 Y CA -1.523 56.385 58.100 -0.320 0.000 1.049 250 Y CB 1.462 39.463 38.460 -0.765 0.000 1.296 250 Y HN 0.561 nan 8.280 nan 0.000 0.470 251 Q N 0.689 120.305 119.800 -0.307 0.000 2.416 251 Q HA 0.556 4.898 4.340 0.004 0.000 0.281 251 Q C -2.112 173.676 176.000 -0.353 0.000 1.067 251 Q CA -0.876 54.699 55.803 -0.381 0.000 0.809 251 Q CB 2.290 30.927 28.738 -0.168 0.000 1.418 251 Q HN 0.612 nan 8.270 nan 0.000 0.411 252 F N 1.266 121.053 119.950 -0.271 0.000 2.560 252 F HA 0.288 4.818 4.527 0.005 0.000 0.338 252 F C 0.672 176.416 175.800 -0.093 0.000 1.201 252 F CA -0.590 57.017 58.000 -0.655 0.000 1.291 252 F CB 0.752 39.315 39.000 -0.729 0.000 1.627 252 F HN 0.596 nan 8.300 nan 0.000 0.588 253 S N 1.201 117.062 115.700 0.270 0.000 2.673 253 S HA 0.103 4.576 4.470 0.004 0.000 0.308 253 S C 1.815 176.594 174.600 0.297 0.000 1.246 253 S CA 0.416 58.779 58.200 0.273 0.000 1.077 253 S CB 0.244 63.604 63.200 0.266 0.000 0.814 253 S HN 0.840 nan 8.310 nan 0.000 0.503 254 S N 7.329 123.135 115.700 0.176 0.000 2.381 254 S HA -0.151 4.321 4.470 0.004 0.000 0.230 254 S C 0.167 174.825 174.600 0.097 0.000 1.052 254 S CA 1.969 60.246 58.200 0.127 0.000 1.068 254 S CB -1.642 61.605 63.200 0.078 0.000 0.918 254 S HN 0.802 nan 8.310 nan 0.000 0.448 255 P HA -0.121 nan 4.420 nan 0.000 0.215 255 P C 1.158 178.447 177.300 -0.019 0.000 1.157 255 P CA 1.551 64.665 63.100 0.022 0.000 0.859 255 P CB -0.164 31.544 31.700 0.014 0.000 0.786 256 E N -1.219 118.958 120.200 -0.040 0.000 2.318 256 E HA -0.099 4.253 4.350 0.004 0.000 0.193 256 E C 1.247 177.621 176.600 -0.376 0.000 0.998 256 E CA 0.492 56.760 56.400 -0.219 0.000 0.859 256 E CB -0.851 28.670 29.700 -0.297 0.000 0.812 256 E HN 0.351 nan 8.360 nan 0.000 0.492 257 W N 1.909 123.174 121.300 -0.059 0.000 3.220 257 W HA 0.204 4.866 4.660 0.003 0.000 0.328 257 W C 2.090 178.560 176.519 -0.082 0.000 1.205 257 W CA 0.418 57.712 57.345 -0.084 0.000 1.773 257 W CB 0.149 29.600 29.460 -0.014 0.000 1.086 257 W HN 0.239 nan 8.180 nan 0.000 0.622 258 D N 0.756 121.204 120.400 0.080 0.000 2.103 258 D HA -0.207 4.435 4.640 0.004 0.000 0.190 258 D C 0.730 177.035 176.300 0.008 0.000 0.997 258 D CA 1.884 55.908 54.000 0.040 0.000 0.833 258 D CB -0.567 40.237 40.800 0.008 0.000 0.961 258 D HN 0.110 nan 8.370 nan 0.000 0.447 259 D N -0.045 120.335 120.400 -0.034 0.000 3.072 259 D HA 0.235 4.877 4.640 0.004 0.000 0.250 259 D C -0.297 175.967 176.300 -0.059 0.000 1.304 259 D CA -0.088 53.884 54.000 -0.046 0.000 0.861 259 D CB 0.340 41.103 40.800 -0.061 0.000 1.062 259 D HN 0.147 nan 8.370 nan 0.000 0.481 260 R N 0.514 120.995 120.500 -0.031 0.000 2.534 260 R HA 0.356 4.699 4.340 0.004 0.000 0.301 260 R C 0.072 176.358 176.300 -0.023 0.000 0.961 260 R CA -0.689 55.394 56.100 -0.027 0.000 0.871 260 R CB 1.431 31.748 30.300 0.029 0.000 1.170 260 R HN 0.173 nan 8.270 nan 0.000 0.446 261 S N 0.577 116.263 115.700 -0.024 0.000 2.566 261 S HA -0.065 4.407 4.470 0.004 0.000 0.280 261 S C 1.354 175.909 174.600 -0.074 0.000 1.343 261 S CA 0.200 58.386 58.200 -0.023 0.000 1.036 261 S CB 0.839 64.054 63.200 0.025 0.000 0.866 261 S HN 0.660 nan 8.310 nan 0.000 0.526 262 S N 1.921 117.584 115.700 -0.062 0.000 2.428 262 S HA -0.104 4.369 4.470 0.004 0.000 0.230 262 S C 1.644 176.207 174.600 -0.061 0.000 1.014 262 S CA 1.057 59.204 58.200 -0.088 0.000 0.957 262 S CB -1.365 61.807 63.200 -0.046 0.000 0.784 262 S HN 0.826 nan 8.310 nan 0.000 0.499 263 T N 2.016 116.573 114.554 0.005 0.000 2.708 263 T HA -0.043 4.309 4.350 0.004 0.000 0.266 263 T C 1.840 176.541 174.700 0.002 0.000 1.037 263 T CA 1.363 63.526 62.100 0.105 0.000 1.146 263 T CB -0.738 68.234 68.868 0.174 0.000 0.865 263 T HN 0.293 nan 8.240 nan 0.000 0.435 264 V N 1.544 121.350 119.914 -0.181 0.000 2.548 264 V HA -0.062 4.060 4.120 0.004 0.000 0.249 264 V C 2.848 178.700 176.094 -0.404 0.000 1.055 264 V CA 2.343 64.304 62.300 -0.565 0.000 1.065 264 V CB -0.836 30.575 31.823 -0.688 0.000 0.681 264 V HN 0.605 nan 8.190 nan 0.000 0.462 265 K N -0.320 119.866 120.400 -0.357 0.000 2.097 265 K HA -0.291 4.032 4.320 0.004 0.000 0.206 265 K C 1.755 178.249 176.600 -0.176 0.000 1.049 265 K CA 2.209 58.178 56.287 -0.530 0.000 0.933 265 K CB -1.219 30.838 32.500 -0.738 0.000 0.717 265 K HN 0.756 nan 8.250 nan 0.000 0.442 266 D N -0.271 120.084 120.400 -0.076 0.000 2.084 266 D HA -0.144 4.498 4.640 0.004 0.000 0.194 266 D C 1.897 178.233 176.300 0.059 0.000 0.990 266 D CA 1.401 55.446 54.000 0.074 0.000 0.826 266 D CB -0.082 40.838 40.800 0.199 0.000 0.971 266 D HN 0.238 nan 8.370 nan 0.000 0.453 267 L N 0.406 121.521 121.223 -0.181 0.000 2.042 267 L HA -0.088 4.254 4.340 0.004 0.000 0.210 267 L C 2.116 178.885 176.870 -0.168 0.000 1.076 267 L CA 1.518 56.119 54.840 -0.398 0.000 0.749 267 L CB -0.552 40.992 42.059 -0.858 0.000 0.893 267 L HN 0.253 nan 8.230 nan 0.000 0.432 268 I N -0.300 120.184 120.570 -0.143 0.000 2.163 268 I HA -0.321 3.852 4.170 0.004 0.000 0.243 268 I C 2.771 178.874 176.117 -0.023 0.000 1.085 268 I CA 1.622 62.886 61.300 -0.061 0.000 1.347 268 I CB -0.885 37.159 38.000 0.074 0.000 1.044 268 I HN 0.494 nan 8.210 nan 0.000 0.408 269 S N 0.610 116.383 115.700 0.122 0.000 2.399 269 S HA -0.160 4.313 4.470 0.004 0.000 0.231 269 S C 2.249 176.917 174.600 0.114 0.000 1.022 269 S CA 1.203 59.522 58.200 0.197 0.000 0.983 269 S CB -0.409 62.937 63.200 0.244 0.000 0.803 269 S HN 0.336 nan 8.310 nan 0.000 0.480 270 R N -0.285 120.266 120.500 0.084 0.000 2.200 270 R HA 0.264 4.607 4.340 0.004 0.000 0.208 270 R C 1.641 177.982 176.300 0.067 0.000 1.033 270 R CA 0.528 56.685 56.100 0.096 0.000 1.000 270 R CB -0.164 30.217 30.300 0.136 0.000 0.906 270 R HN 0.441 nan 8.270 nan 0.000 0.462 271 L N 0.048 121.270 121.223 -0.002 0.000 2.253 271 L HA 0.061 4.404 4.340 0.004 0.000 0.205 271 L C 1.050 177.828 176.870 -0.153 0.000 1.078 271 L CA 0.478 55.296 54.840 -0.037 0.000 0.805 271 L CB 0.185 42.201 42.059 -0.072 0.000 0.963 271 L HN 0.080 nan 8.230 nan 0.000 0.459 272 L N 1.188 122.226 121.223 -0.307 0.000 2.796 272 L HA 0.155 4.498 4.340 0.004 0.000 0.235 272 L C -0.113 176.695 176.870 -0.103 0.000 1.344 272 L CA -0.245 54.193 54.840 -0.669 0.000 1.245 272 L CB -0.161 41.365 42.059 -0.888 0.000 1.556 272 L HN 0.149 nan 8.230 nan 0.000 0.423 273 Q N -0.079 119.825 119.800 0.172 0.000 2.340 273 Q HA 0.192 4.535 4.340 0.004 0.000 0.259 273 Q C 0.589 176.861 176.000 0.454 0.000 0.964 273 Q CA -0.154 55.823 55.803 0.289 0.000 0.900 273 Q CB 1.847 30.700 28.738 0.193 0.000 1.228 273 Q HN 0.195 nan 8.270 nan 0.000 0.449 274 V N 2.587 122.735 119.914 0.389 0.000 2.332 274 V HA -0.170 3.953 4.120 0.004 0.000 0.248 274 V C 0.667 176.827 176.094 0.111 0.000 1.055 274 V CA 1.903 64.332 62.300 0.215 0.000 1.038 274 V CB -0.473 31.423 31.823 0.121 0.000 0.651 274 V HN 0.816 nan 8.190 nan 0.000 0.450 275 D N 0.294 120.767 120.400 0.121 0.000 2.358 275 D HA 0.089 4.731 4.640 0.004 0.000 0.258 275 D C -1.605 174.761 176.300 0.110 0.000 1.223 275 D CA -2.190 51.865 54.000 0.091 0.000 0.886 275 D CB 1.599 42.447 40.800 0.079 0.000 1.120 275 D HN 0.124 nan 8.370 nan 0.000 0.482 276 P HA -0.071 nan 4.420 nan 0.000 0.221 276 P C 0.871 178.227 177.300 0.094 0.000 1.150 276 P CA 0.785 63.948 63.100 0.105 0.000 0.800 276 P CB 0.358 32.111 31.700 0.088 0.000 0.787 277 E N -0.299 119.946 120.200 0.074 0.000 2.107 277 E HA -0.044 4.309 4.350 0.004 0.000 0.191 277 E C 1.875 178.519 176.600 0.072 0.000 0.982 277 E CA 1.106 57.544 56.400 0.062 0.000 0.809 277 E CB -0.310 29.416 29.700 0.044 0.000 0.756 277 E HN 0.187 nan 8.360 nan 0.000 0.459 278 A N 1.189 124.059 122.820 0.082 0.000 2.178 278 A HA -0.002 4.321 4.320 0.004 0.000 0.211 278 A C 1.360 179.008 177.584 0.107 0.000 1.157 278 A CA -0.090 51.999 52.037 0.088 0.000 0.780 278 A CB -0.069 18.983 19.000 0.086 0.000 0.828 278 A HN -0.031 nan 8.150 nan 0.000 0.476 279 R N 0.087 120.662 120.500 0.124 0.000 2.490 279 R HA 0.340 4.683 4.340 0.004 0.000 0.280 279 R C -0.889 175.488 176.300 0.128 0.000 1.077 279 R CA -0.613 55.572 56.100 0.143 0.000 1.065 279 R CB 0.212 30.622 30.300 0.183 0.000 1.003 279 R HN 0.191 nan 8.270 nan 0.000 0.470 280 L N 3.220 124.520 121.223 0.128 0.000 2.453 280 L HA 0.034 4.377 4.340 0.004 0.000 0.272 280 L C 0.881 177.830 176.870 0.130 0.000 1.182 280 L CA 0.785 55.701 54.840 0.126 0.000 0.858 280 L CB 0.961 43.100 42.059 0.132 0.000 1.120 280 L HN 0.806 nan 8.230 nan 0.000 0.474 281 T N 0.046 114.675 114.554 0.124 0.000 2.788 281 T HA 0.461 4.813 4.350 0.004 0.000 0.280 281 T C 1.252 176.027 174.700 0.125 0.000 0.984 281 T CA -0.164 62.017 62.100 0.136 0.000 0.972 281 T CB 0.744 69.686 68.868 0.124 0.000 1.039 281 T HN 0.591 nan 8.240 nan 0.000 0.530 282 A N 0.352 123.248 122.820 0.127 0.000 1.898 282 A HA -0.007 4.315 4.320 0.004 0.000 0.216 282 A C 2.187 179.797 177.584 0.044 0.000 1.181 282 A CA 1.536 53.611 52.037 0.063 0.000 0.620 282 A CB -1.067 17.942 19.000 0.015 0.000 0.819 282 A HN 0.906 nan 8.150 nan 0.000 0.442 283 E N 0.040 120.279 120.200 0.066 0.000 2.106 283 E HA -0.174 4.179 4.350 0.004 0.000 0.192 283 E C 2.184 178.828 176.600 0.073 0.000 0.984 283 E CA 1.479 57.914 56.400 0.059 0.000 0.806 283 E CB -0.279 29.463 29.700 0.071 0.000 0.750 283 E HN 0.748 nan 8.360 nan 0.000 0.458 284 Q N -0.027 119.829 119.800 0.093 0.000 2.046 284 Q HA -0.077 4.266 4.340 0.004 0.000 0.200 284 Q C 2.270 178.362 176.000 0.153 0.000 0.975 284 Q CA 1.380 57.252 55.803 0.115 0.000 0.836 284 Q CB -0.237 28.570 28.738 0.115 0.000 0.896 284 Q HN 0.329 nan 8.270 nan 0.000 0.428 285 A N 0.734 123.642 122.820 0.147 0.000 1.940 285 A HA -0.174 4.149 4.320 0.004 0.000 0.219 285 A C 1.995 179.712 177.584 0.223 0.000 1.176 285 A CA 1.148 53.304 52.037 0.199 0.000 0.631 285 A CB -0.662 18.422 19.000 0.140 0.000 0.814 285 A HN 0.327 nan 8.150 nan 0.000 0.446 286 L N -0.990 120.252 121.223 0.031 0.000 2.362 286 L HA -0.159 4.183 4.340 0.004 0.000 0.219 286 L C 2.323 179.269 176.870 0.125 0.000 1.134 286 L CA 0.957 55.731 54.840 -0.109 0.000 0.807 286 L CB -0.198 41.772 42.059 -0.148 0.000 0.927 286 L HN 0.504 nan 8.230 nan 0.000 0.447 287 Q N -1.858 118.052 119.800 0.183 0.000 2.360 287 Q HA 0.012 4.355 4.340 0.004 0.000 0.202 287 Q C 0.431 176.577 176.000 0.244 0.000 0.915 287 Q CA -0.183 55.728 55.803 0.180 0.000 0.943 287 Q CB 0.222 29.031 28.738 0.118 0.000 1.064 287 Q HN 0.376 nan 8.270 nan 0.000 0.511 288 H N 2.427 121.653 119.070 0.258 0.000 2.897 288 H HA 0.007 4.566 4.556 0.005 0.000 0.347 288 H C -1.598 173.853 175.328 0.206 0.000 1.068 288 H CA -1.255 54.934 56.048 0.233 0.000 1.426 288 H CB 1.232 31.162 29.762 0.279 0.000 1.410 288 H HN -0.020 nan 8.280 nan 0.000 0.597 289 P HA -0.165 nan 4.420 nan 0.000 0.229 289 P C 1.326 178.745 177.300 0.199 0.000 1.150 289 P CA 0.698 63.846 63.100 0.079 0.000 0.765 289 P CB -0.281 31.389 31.700 -0.050 0.000 0.783 290 F N -0.010 120.092 119.950 0.254 0.000 2.325 290 F HA -0.037 4.493 4.527 0.005 0.000 0.299 290 F C 1.495 177.069 175.800 -0.378 0.000 1.090 290 F CA 1.215 59.120 58.000 -0.159 0.000 1.392 290 F CB -0.373 38.352 39.000 -0.458 0.000 1.053 290 F HN -0.256 nan 8.300 nan 0.000 0.521 291 F N 0.044 120.030 119.950 0.061 0.000 2.731 291 F HA 0.242 4.771 4.527 0.004 0.000 0.298 291 F C 2.344 178.123 175.800 -0.035 0.000 1.106 291 F CA 0.682 58.652 58.000 -0.050 0.000 1.329 291 F CB -1.402 37.627 39.000 0.049 0.000 1.100 291 F HN -0.020 nan 8.300 nan 0.000 0.592 292 E N 1.570 121.846 120.200 0.127 0.000 2.108 292 E HA -0.048 4.305 4.350 0.004 0.000 0.203 292 E C 1.560 178.179 176.600 0.031 0.000 1.022 292 E CA 2.274 58.720 56.400 0.075 0.000 0.823 292 E CB -0.803 28.925 29.700 0.046 0.000 0.744 292 E HN 0.485 nan 8.360 nan 0.000 0.456 293 R N 0.000 120.490 120.500 -0.017 0.000 2.786 293 R HA 0.000 4.343 4.340 0.004 0.000 0.208 293 R CA 0.000 56.078 56.100 -0.036 0.000 0.921 293 R CB 0.000 30.284 30.300 -0.026 0.000 0.687 293 R HN 0.000 nan 8.270 nan 0.000 0.535