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 2rkb_1_C DATA FIRST_RESID 11 DATA SEQUENCE QEPFHVVTPL LESWALSQVA GMPVFLKCEN VQPSGSFKIR GIGHFCQEMA DATA SEQUENCE KKGCRHLVCS SGGNAGIAAA YAARKLGIPA TIVLPESTSL QVVQRLQGEG DATA SEQUENCE AEVQLTGKVW DEANLRAQEL AKRDGWENVP PFDHPLIWKG HASLVQELKA DATA SEQUENCE VLRTPPGALV LAVGGGGLLA GVVAGLLEVG WQHVPIIAME THGAHCFNAA DATA SEQUENCE ITAGKLVTLP DITSVAKSLG AKTVAARALE CMQVCKIHSE VVEDTEAVSA DATA SEQUENCE VQQLLDDERM LVEPACGAAL AAIYSGLLRR LQAEGCLPPS LTSVVVIVCG DATA SEQUENCE GNNINSRELQ ALKTHLGQ 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 11 Q HA 0.000 nan 4.340 nan 0.000 0.214 11 Q C 0.000 175.930 176.000 -0.117 0.000 1.003 11 Q CA 0.000 55.755 55.803 -0.080 0.000 1.022 11 Q CB 0.000 28.708 28.738 -0.050 0.000 1.108 12 E N 4.384 124.525 120.200 -0.098 0.000 2.558 12 E HA 0.016 4.366 4.350 0.000 0.000 0.255 12 E C -2.088 174.370 176.600 -0.237 0.000 0.968 12 E CA -0.485 55.847 56.400 -0.113 0.000 0.939 12 E CB 0.057 29.729 29.700 -0.048 0.000 0.921 12 E HN 0.154 nan 8.360 nan 0.000 0.477 13 P HA 0.020 nan 4.420 nan 0.000 0.272 13 P C 0.227 177.375 177.300 -0.252 0.000 1.230 13 P CA -0.165 62.749 63.100 -0.310 0.000 0.788 13 P CB 0.408 31.995 31.700 -0.188 0.000 0.949 14 F N -0.999 119.000 119.950 0.082 0.000 2.615 14 F HA 0.001 4.529 4.527 0.000 0.000 0.297 14 F C 1.881 177.767 175.800 0.142 0.000 1.124 14 F CA 0.226 58.317 58.000 0.151 0.000 1.451 14 F CB -1.186 37.983 39.000 0.281 0.000 1.103 14 F HN 0.377 nan 8.300 nan 0.000 0.569 15 H N 0.224 119.447 119.070 0.256 0.000 2.546 15 H HA 0.540 5.096 4.556 0.000 0.000 0.365 15 H C -0.160 175.242 175.328 0.124 0.000 1.220 15 H CA -0.556 55.590 56.048 0.165 0.000 1.386 15 H CB 1.152 30.999 29.762 0.141 0.000 1.510 15 H HN -0.015 nan 8.280 nan 0.000 0.591 16 V N -0.664 119.333 119.914 0.139 0.000 2.919 16 V HA 0.387 4.507 4.120 0.000 0.000 0.316 16 V C 0.033 176.227 176.094 0.167 0.000 1.077 16 V CA -1.209 61.131 62.300 0.066 0.000 0.977 16 V CB 1.553 33.414 31.823 0.064 0.000 1.039 16 V HN 0.560 nan 8.190 nan 0.000 0.441 17 V N 3.527 123.504 119.914 0.107 0.000 2.403 17 V HA 0.245 4.365 4.120 0.000 0.000 0.265 17 V C 1.105 177.258 176.094 0.099 0.000 1.034 17 V CA 0.703 63.075 62.300 0.118 0.000 1.036 17 V CB 0.111 31.979 31.823 0.076 0.000 1.032 17 V HN 1.185 nan 8.190 nan 0.000 0.478 18 T N 5.064 119.684 114.554 0.110 0.000 2.899 18 T HA 0.424 4.774 4.350 0.000 0.000 0.295 18 T C -2.436 172.313 174.700 0.081 0.000 1.033 18 T CA -1.813 60.342 62.100 0.091 0.000 1.084 18 T CB 1.204 70.130 68.868 0.096 0.000 0.979 18 T HN 0.397 nan 8.240 nan 0.000 0.532 19 P HA 0.257 nan 4.420 nan 0.000 0.269 19 P C -0.897 176.460 177.300 0.096 0.000 1.209 19 P CA -0.606 62.542 63.100 0.080 0.000 0.776 19 P CB 0.313 32.056 31.700 0.073 0.000 0.876 20 L N 4.550 125.842 121.223 0.115 0.000 2.371 20 L HA 0.328 4.668 4.340 0.000 0.000 0.262 20 L C -1.118 175.891 176.870 0.231 0.000 1.054 20 L CA -0.101 54.835 54.840 0.160 0.000 0.924 20 L CB -0.440 41.695 42.059 0.128 0.000 1.295 20 L HN 0.198 nan 8.230 nan 0.000 0.441 21 L N 2.985 124.319 121.223 0.184 0.000 2.305 21 L HA 0.429 4.769 4.340 0.000 0.000 0.281 21 L C 0.475 177.387 176.870 0.070 0.000 1.085 21 L CA -0.328 54.595 54.840 0.139 0.000 0.813 21 L CB 1.184 43.290 42.059 0.078 0.000 1.157 21 L HN 0.515 nan 8.230 nan 0.000 0.436 22 E N 2.000 122.163 120.200 -0.061 0.000 2.194 22 E HA 0.122 4.472 4.350 0.000 0.000 0.284 22 E C -0.735 175.733 176.600 -0.220 0.000 1.035 22 E CA -0.234 55.877 56.400 -0.482 0.000 0.836 22 E CB 1.238 30.584 29.700 -0.591 0.000 1.070 22 E HN 0.498 nan 8.360 nan 0.000 0.401 23 S N 4.630 120.202 115.700 -0.213 0.000 2.422 23 S HA 0.093 4.563 4.470 0.000 0.000 0.298 23 S C 0.336 174.929 174.600 -0.010 0.000 1.118 23 S CA -0.699 57.462 58.200 -0.066 0.000 1.083 23 S CB 0.389 63.548 63.200 -0.068 0.000 0.971 23 S HN 0.753 nan 8.310 nan 0.000 0.478 24 W N 6.019 127.254 121.300 -0.107 0.000 2.353 24 W HA -0.060 4.600 4.660 0.000 0.000 0.319 24 W C 2.060 178.540 176.519 -0.065 0.000 1.207 24 W CA 2.045 59.340 57.345 -0.084 0.000 1.291 24 W CB -1.003 28.425 29.460 -0.054 0.000 1.159 24 W HN 0.815 nan 8.180 nan 0.000 0.478 25 A N 0.559 123.259 122.820 -0.200 0.000 1.865 25 A HA -0.212 4.108 4.320 0.000 0.000 0.217 25 A C 2.071 179.484 177.584 -0.285 0.000 1.191 25 A CA 2.104 53.901 52.037 -0.400 0.000 0.623 25 A CB -1.248 17.663 19.000 -0.148 0.000 0.826 25 A HN 0.347 nan 8.150 nan 0.000 0.444 26 L N 0.037 121.144 121.223 -0.193 0.000 2.012 26 L HA -0.140 4.200 4.340 0.000 0.000 0.210 26 L C 2.805 179.536 176.870 -0.232 0.000 1.073 26 L CA 2.268 56.957 54.840 -0.252 0.000 0.748 26 L CB -1.655 40.264 42.059 -0.232 0.000 0.891 26 L HN 0.389 nan 8.230 nan 0.000 0.431 27 S N -0.776 114.805 115.700 -0.198 0.000 2.359 27 S HA -0.212 4.258 4.470 0.000 0.000 0.224 27 S C 1.855 176.349 174.600 -0.176 0.000 1.035 27 S CA 0.993 59.095 58.200 -0.163 0.000 1.018 27 S CB -0.111 63.019 63.200 -0.117 0.000 0.876 27 S HN 0.451 nan 8.310 nan 0.000 0.448 28 Q N 0.617 120.255 119.800 -0.270 0.000 2.045 28 Q HA -0.108 4.232 4.340 0.000 0.000 0.206 28 Q C 2.480 178.362 176.000 -0.197 0.000 0.991 28 Q CA 1.324 56.960 55.803 -0.278 0.000 0.851 28 Q CB -0.985 27.451 28.738 -0.504 0.000 0.911 28 Q HN 0.450 nan 8.270 nan 0.000 0.418 29 V N 1.103 120.895 119.914 -0.203 0.000 2.295 29 V HA -0.235 3.885 4.120 0.000 0.000 0.246 29 V C 2.372 178.391 176.094 -0.126 0.000 1.049 29 V CA 1.843 64.057 62.300 -0.142 0.000 1.024 29 V CB -1.088 30.658 31.823 -0.128 0.000 0.648 29 V HN 0.362 nan 8.190 nan 0.000 0.447 30 A N -0.586 122.144 122.820 -0.149 0.000 2.015 30 A HA 0.213 4.533 4.320 0.000 0.000 0.219 30 A C 2.071 179.602 177.584 -0.088 0.000 1.163 30 A CA 1.435 53.399 52.037 -0.121 0.000 0.646 30 A CB -0.735 18.187 19.000 -0.130 0.000 0.806 30 A HN 1.394 nan 8.150 nan 0.000 0.448 31 G N -1.392 107.356 108.800 -0.087 0.000 2.137 31 G HA2 -0.204 3.756 3.960 0.000 0.000 0.237 31 G HA3 -0.204 3.756 3.960 0.000 0.000 0.237 31 G C 0.050 174.922 174.900 -0.047 0.000 1.002 31 G CA 0.677 45.740 45.100 -0.062 0.000 0.702 31 G HN 1.652 nan 8.290 nan 0.000 0.515 32 M N -3.022 116.546 119.600 -0.053 0.000 2.694 32 M HA 0.579 5.059 4.480 0.000 0.000 0.276 32 M C -3.182 173.093 176.300 -0.042 0.000 1.167 32 M CA -2.059 53.222 55.300 -0.031 0.000 0.849 32 M CB 1.571 34.158 32.600 -0.022 0.000 1.705 32 M HN -0.097 nan 8.290 nan 0.000 0.504 33 P HA 0.174 nan 4.420 nan 0.000 0.263 33 P C -0.939 176.312 177.300 -0.081 0.000 1.195 33 P CA -0.003 63.055 63.100 -0.070 0.000 0.762 33 P CB 0.676 32.397 31.700 0.035 0.000 0.799 34 V N 5.597 125.374 119.914 -0.227 0.000 2.417 34 V HA 0.375 4.495 4.120 0.000 0.000 0.291 34 V C -0.037 175.871 176.094 -0.311 0.000 1.024 34 V CA -0.377 61.831 62.300 -0.154 0.000 0.861 34 V CB 0.799 32.535 31.823 -0.144 0.000 0.985 34 V HN 0.322 nan 8.190 nan 0.000 0.436 35 F N 4.692 124.635 119.950 -0.012 0.000 2.458 35 F HA 0.613 5.140 4.527 0.000 0.000 0.336 35 F C 0.037 175.838 175.800 0.002 0.000 1.114 35 F CA -0.707 57.296 58.000 0.005 0.000 0.987 35 F CB 1.585 40.594 39.000 0.015 0.000 1.130 35 F HN 0.182 nan 8.300 nan 0.000 0.458 36 L N 3.687 124.999 121.223 0.147 0.000 2.265 36 L HA 0.421 4.761 4.340 0.000 0.000 0.289 36 L C -0.211 176.726 176.870 0.112 0.000 1.033 36 L CA -1.025 53.872 54.840 0.095 0.000 0.814 36 L CB 1.285 43.376 42.059 0.054 0.000 1.203 36 L HN 0.392 nan 8.230 nan 0.000 0.423 37 K N 3.000 123.454 120.400 0.090 0.000 2.250 37 K HA 0.201 4.521 4.320 0.000 0.000 0.285 37 K C -0.633 176.008 176.600 0.068 0.000 1.097 37 K CA -0.356 55.979 56.287 0.079 0.000 0.913 37 K CB 0.080 32.614 32.500 0.057 0.000 1.179 37 K HN 0.576 nan 8.250 nan 0.000 0.462 38 C N 5.610 124.955 119.300 0.075 0.000 2.773 38 C HA 0.123 4.583 4.460 0.000 0.000 0.442 38 C C 1.032 176.069 174.990 0.079 0.000 1.028 38 C CA -0.655 58.406 59.018 0.071 0.000 1.164 38 C CB -1.272 26.508 27.740 0.068 0.000 1.593 38 C HN 0.724 nan 8.230 nan 0.000 0.557 39 E N 2.165 122.419 120.200 0.090 0.000 2.482 39 E HA -0.085 4.265 4.350 0.000 0.000 0.196 39 E C 1.805 178.466 176.600 0.102 0.000 1.047 39 E CA 0.374 56.847 56.400 0.122 0.000 0.869 39 E CB -0.121 29.694 29.700 0.192 0.000 0.836 39 E HN 0.844 nan 8.360 nan 0.000 0.520 40 N N 0.633 119.381 118.700 0.080 0.000 2.459 40 N HA -0.095 4.646 4.740 0.000 0.000 0.181 40 N C 1.351 176.884 175.510 0.037 0.000 1.046 40 N CA 0.893 53.977 53.050 0.057 0.000 0.904 40 N CB -0.179 38.339 38.487 0.053 0.000 0.964 40 N HN 0.091 nan 8.380 nan 0.000 0.444 41 V N -2.628 117.311 119.914 0.043 0.000 3.039 41 V HA 0.303 4.423 4.120 0.000 0.000 0.369 41 V C 0.196 176.306 176.094 0.026 0.000 1.344 41 V CA -0.656 61.662 62.300 0.030 0.000 1.270 41 V CB -0.277 31.568 31.823 0.037 0.000 1.284 41 V HN -0.066 nan 8.190 nan 0.000 0.518 42 Q N 2.071 121.883 119.800 0.021 0.000 2.259 42 Q HA 0.374 4.714 4.340 0.000 0.000 0.246 42 Q C -1.351 174.604 176.000 -0.075 0.000 0.920 42 Q CA -1.873 53.937 55.803 0.012 0.000 0.895 42 Q CB 2.035 30.796 28.738 0.039 0.000 1.220 42 Q HN 0.229 nan 8.270 nan 0.000 0.439 43 P HA -0.238 nan 4.420 nan 0.000 0.218 43 P C 0.944 177.946 177.300 -0.497 0.000 1.154 43 P CA 1.945 64.845 63.100 -0.334 0.000 0.872 43 P CB 0.136 31.564 31.700 -0.453 0.000 0.790 44 S N -2.567 112.858 115.700 -0.458 0.000 2.593 44 S HA 0.317 4.787 4.470 0.000 0.000 0.217 44 S C 1.598 176.098 174.600 -0.165 0.000 0.966 44 S CA 0.621 58.615 58.200 -0.343 0.000 0.914 44 S CB -0.667 62.388 63.200 -0.241 0.000 0.776 44 S HN 0.382 nan 8.310 nan 0.000 0.523 45 G N 0.386 109.111 108.800 -0.125 0.000 2.201 45 G HA2 -0.140 3.820 3.960 0.000 0.000 0.212 45 G HA3 -0.140 3.820 3.960 0.000 0.000 0.212 45 G C 0.123 174.997 174.900 -0.043 0.000 0.994 45 G CA 0.201 45.262 45.100 -0.066 0.000 0.644 45 G HN 1.734 nan 8.290 nan 0.000 0.508 46 S N -1.173 114.488 115.700 -0.065 0.000 2.636 46 S HA 0.611 5.081 4.470 0.000 0.000 0.268 46 S C 0.741 175.298 174.600 -0.073 0.000 1.159 46 S CA 0.100 58.272 58.200 -0.046 0.000 0.815 46 S CB 0.170 63.295 63.200 -0.126 0.000 1.130 46 S HN 1.409 nan 8.310 nan 0.000 0.471 47 F N 1.027 120.974 119.950 -0.005 0.000 2.333 47 F HA 0.221 4.748 4.527 0.000 0.000 0.300 47 F C 1.933 177.764 175.800 0.052 0.000 1.083 47 F CA 0.809 58.803 58.000 -0.010 0.000 1.395 47 F CB -0.607 38.337 39.000 -0.094 0.000 1.056 47 F HN 0.448 nan 8.300 nan 0.000 0.529 48 K N 1.116 120.927 120.400 -0.982 0.000 2.144 48 K HA -0.253 4.067 4.320 0.000 0.000 0.209 48 K C 2.029 178.626 176.600 -0.005 0.000 1.047 48 K CA 1.804 57.786 56.287 -0.508 0.000 0.927 48 K CB -0.974 31.258 32.500 -0.446 0.000 0.716 48 K HN 0.425 nan 8.250 nan 0.000 0.454 49 I N 1.792 122.368 120.570 0.009 0.000 2.530 49 I HA -0.259 3.912 4.170 0.000 0.000 0.257 49 I C 2.130 178.395 176.117 0.246 0.000 1.179 49 I CA 1.191 62.579 61.300 0.147 0.000 1.440 49 I CB -0.144 37.929 38.000 0.122 0.000 1.087 49 I HN 0.092 nan 8.210 nan 0.000 0.440 50 R N -0.112 120.525 120.500 0.227 0.000 2.082 50 R HA -0.103 4.237 4.340 0.000 0.000 0.228 50 R C 2.328 178.720 176.300 0.153 0.000 1.140 50 R CA 1.645 57.825 56.100 0.133 0.000 0.920 50 R CB -1.329 29.043 30.300 0.120 0.000 0.828 50 R HN 0.488 nan 8.270 nan 0.000 0.430 51 G N 0.956 109.807 108.800 0.085 0.000 2.414 51 G HA2 -0.212 3.748 3.960 0.000 0.000 0.215 51 G HA3 -0.212 3.748 3.960 0.000 0.000 0.215 51 G C 1.509 176.406 174.900 -0.005 0.000 1.188 51 G CA 0.589 45.523 45.100 -0.277 0.000 0.783 51 G HN 0.155 nan 8.290 nan 0.000 0.537 52 I N 1.346 121.942 120.570 0.042 0.000 2.286 52 I HA -0.107 4.063 4.170 0.000 0.000 0.248 52 I C 3.037 179.283 176.117 0.215 0.000 1.115 52 I CA 0.945 62.300 61.300 0.092 0.000 1.392 52 I CB -0.379 37.655 38.000 0.057 0.000 1.065 52 I HN 0.272 nan 8.210 nan 0.000 0.418 53 G N -0.391 108.568 108.800 0.265 0.000 2.418 53 G HA2 -0.292 3.668 3.960 0.000 0.000 0.217 53 G HA3 -0.292 3.668 3.960 0.000 0.000 0.217 53 G C 1.627 176.672 174.900 0.242 0.000 1.158 53 G CA 0.755 46.084 45.100 0.380 0.000 0.771 53 G HN 0.447 nan 8.290 nan 0.000 0.545 54 H N -0.691 118.437 119.070 0.097 0.000 2.357 54 H HA -0.079 4.477 4.556 0.000 0.000 0.301 54 H C 2.242 177.573 175.328 0.005 0.000 1.082 54 H CA 1.303 57.358 56.048 0.011 0.000 1.342 54 H CB -0.142 29.627 29.762 0.012 0.000 1.389 54 H HN 0.321 nan 8.280 nan 0.000 0.511 55 F N 1.306 121.171 119.950 -0.142 0.000 2.069 55 F HA -0.286 4.241 4.527 0.000 0.000 0.298 55 F C 2.731 178.402 175.800 -0.215 0.000 1.113 55 F CA 1.915 59.763 58.000 -0.253 0.000 1.214 55 F CB -0.874 37.982 39.000 -0.239 0.000 0.978 55 F HN 0.219 nan 8.300 nan 0.000 0.474 56 C N 0.444 119.793 119.300 0.083 0.000 2.429 56 C HA -0.193 4.267 4.460 0.000 0.000 0.277 56 C C 2.713 177.649 174.990 -0.091 0.000 1.262 56 C CA 1.263 60.299 59.018 0.030 0.000 1.733 56 C CB -1.338 26.509 27.740 0.179 0.000 2.010 56 C HN 0.566 nan 8.230 nan 0.000 0.483 57 Q N 0.303 120.048 119.800 -0.093 0.000 2.124 57 Q HA -0.184 4.156 4.340 0.000 0.000 0.202 57 Q C 2.216 178.070 176.000 -0.243 0.000 0.977 57 Q CA 1.214 56.925 55.803 -0.153 0.000 0.850 57 Q CB -0.182 28.415 28.738 -0.236 0.000 0.901 57 Q HN 0.638 nan 8.270 nan 0.000 0.429 58 E N 0.241 120.204 120.200 -0.395 0.000 2.072 58 E HA -0.126 4.224 4.350 0.000 0.000 0.191 58 E C 1.955 178.347 176.600 -0.346 0.000 0.985 58 E CA 0.926 57.085 56.400 -0.402 0.000 0.801 58 E CB -0.092 29.284 29.700 -0.539 0.000 0.750 58 E HN 0.350 nan 8.360 nan 0.000 0.452 59 M N 0.253 119.594 119.600 -0.433 0.000 2.213 59 M HA -0.077 4.403 4.480 0.000 0.000 0.263 59 M C 2.247 178.432 176.300 -0.192 0.000 1.062 59 M CA 1.109 56.206 55.300 -0.338 0.000 1.105 59 M CB -1.251 31.128 32.600 -0.368 0.000 1.385 59 M HN 0.030 nan 8.290 nan 0.000 0.417 60 A N 0.680 123.402 122.820 -0.162 0.000 1.858 60 A HA -0.187 4.133 4.320 0.000 0.000 0.216 60 A C 2.303 179.829 177.584 -0.096 0.000 1.190 60 A CA 1.764 53.739 52.037 -0.102 0.000 0.617 60 A CB -0.571 18.389 19.000 -0.067 0.000 0.827 60 A HN 0.459 nan 8.150 nan 0.000 0.443 61 K N -0.416 119.916 120.400 -0.113 0.000 2.074 61 K HA -0.181 4.139 4.320 0.000 0.000 0.209 61 K C 2.019 178.567 176.600 -0.086 0.000 1.048 61 K CA 1.752 57.983 56.287 -0.094 0.000 0.926 61 K CB -0.174 32.262 32.500 -0.106 0.000 0.713 61 K HN 0.418 nan 8.250 nan 0.000 0.444 62 K N -0.009 120.326 120.400 -0.109 0.000 2.574 62 K HA -0.083 4.237 4.320 0.000 0.000 0.193 62 K C 0.293 176.854 176.600 -0.064 0.000 1.035 62 K CA 0.691 56.925 56.287 -0.090 0.000 0.982 62 K CB 0.044 32.475 32.500 -0.116 0.000 0.795 62 K HN 0.397 nan 8.250 nan 0.000 0.491 63 G N 0.797 109.559 108.800 -0.063 0.000 2.203 63 G HA2 -0.247 3.713 3.960 0.000 0.000 0.231 63 G HA3 -0.247 3.713 3.960 0.000 0.000 0.231 63 G C -0.148 174.729 174.900 -0.038 0.000 1.058 63 G CA -0.051 45.024 45.100 -0.043 0.000 0.781 63 G HN 0.360 nan 8.290 nan 0.000 0.496 64 C N -0.110 119.155 119.300 -0.059 0.000 2.585 64 C HA 0.723 5.183 4.460 0.000 0.000 0.406 64 C C 1.712 176.662 174.990 -0.067 0.000 1.312 64 C CA -0.232 58.753 59.018 -0.056 0.000 1.924 64 C CB 0.351 28.041 27.740 -0.083 0.000 2.578 64 C HN 0.563 nan 8.230 nan 0.000 0.580 65 R N 1.723 122.188 120.500 -0.059 0.000 2.365 65 R HA 0.314 4.654 4.340 0.000 0.000 0.223 65 R C 0.016 176.207 176.300 -0.182 0.000 0.899 65 R CA 0.326 56.378 56.100 -0.081 0.000 1.059 65 R CB -0.196 30.100 30.300 -0.006 0.000 1.086 65 R HN 0.805 nan 8.270 nan 0.000 0.522 66 H N -0.360 118.462 119.070 -0.413 0.000 3.099 66 H HA 0.321 4.877 4.556 0.000 0.000 0.342 66 H C -1.518 173.453 175.328 -0.595 0.000 1.054 66 H CA -0.594 55.015 56.048 -0.732 0.000 1.328 66 H CB 0.924 29.722 29.762 -1.607 0.000 1.876 66 H HN -0.080 nan 8.280 nan 0.000 0.495 67 L N 4.702 125.744 121.223 -0.301 0.000 2.307 67 L HA 0.530 4.870 4.340 0.000 0.000 0.284 67 L C 0.075 176.939 176.870 -0.010 0.000 1.023 67 L CA -0.953 53.830 54.840 -0.095 0.000 0.810 67 L CB 1.949 43.964 42.059 -0.073 0.000 1.231 67 L HN 0.225 nan 8.230 nan 0.000 0.423 68 V N 3.016 122.987 119.914 0.094 0.000 2.914 68 V HA 0.702 4.822 4.120 0.000 0.000 0.314 68 V C -1.260 174.898 176.094 0.107 0.000 1.084 68 V CA -0.384 62.008 62.300 0.154 0.000 0.963 68 V CB 2.146 34.158 31.823 0.315 0.000 1.025 68 V HN 0.934 nan 8.190 nan 0.000 0.432 69 C N 3.607 122.963 119.300 0.094 0.000 3.082 69 C HA 0.657 5.117 4.460 0.000 0.000 0.324 69 C C 0.799 175.845 174.990 0.094 0.000 1.210 69 C CA 0.230 59.291 59.018 0.072 0.000 1.366 69 C CB 1.488 29.259 27.740 0.052 0.000 1.756 69 C HN 1.147 nan 8.230 nan 0.000 0.485 70 S N 1.759 117.534 115.700 0.124 0.000 2.568 70 S HA 0.238 4.708 4.470 0.000 0.000 0.232 70 S C 0.231 175.060 174.600 0.382 0.000 0.975 70 S CA 0.026 58.337 58.200 0.185 0.000 0.949 70 S CB 0.111 63.355 63.200 0.074 0.000 0.829 70 S HN 1.004 nan 8.310 nan 0.000 0.479 71 S N 0.750 116.597 115.700 0.246 0.000 2.422 71 S HA 0.601 5.071 4.470 0.000 0.000 0.308 71 S C 1.012 175.692 174.600 0.133 0.000 1.097 71 S CA -0.268 58.051 58.200 0.199 0.000 1.099 71 S CB 0.788 64.058 63.200 0.116 0.000 0.976 71 S HN 0.476 nan 8.310 nan 0.000 0.471 72 G N 3.526 112.403 108.800 0.127 0.000 3.042 72 G HA2 0.354 4.314 3.960 0.000 0.000 0.212 72 G HA3 0.354 4.314 3.960 0.000 0.000 0.212 72 G C 0.673 175.602 174.900 0.049 0.000 1.166 72 G CA 0.158 45.310 45.100 0.088 0.000 0.767 72 G HN 0.832 nan 8.290 nan 0.000 0.546 73 G N 0.482 109.303 108.800 0.034 0.000 2.666 73 G HA2 0.118 4.078 3.960 0.000 0.000 0.207 73 G HA3 0.118 4.078 3.960 0.000 0.000 0.207 73 G C 1.043 175.943 174.900 0.001 0.000 1.481 73 G CA -0.185 44.921 45.100 0.010 0.000 1.071 73 G HN 0.098 nan 8.290 nan 0.000 0.572 74 N N 0.407 119.095 118.700 -0.020 0.000 2.223 74 N HA -0.139 4.601 4.740 0.000 0.000 0.185 74 N C 2.371 177.848 175.510 -0.055 0.000 1.016 74 N CA 1.244 54.265 53.050 -0.049 0.000 0.863 74 N CB -0.373 38.064 38.487 -0.083 0.000 0.983 74 N HN 0.419 nan 8.380 nan 0.000 0.429 75 A N 1.011 123.811 122.820 -0.034 0.000 1.902 75 A HA -0.016 4.305 4.320 0.000 0.000 0.217 75 A C 2.432 180.018 177.584 0.004 0.000 1.181 75 A CA 1.917 53.943 52.037 -0.018 0.000 0.623 75 A CB -1.192 17.821 19.000 0.020 0.000 0.818 75 A HN 0.351 nan 8.150 nan 0.000 0.443 76 G N 0.015 108.828 108.800 0.022 0.000 2.421 76 G HA2 -0.189 3.771 3.960 0.000 0.000 0.216 76 G HA3 -0.189 3.771 3.960 0.000 0.000 0.216 76 G C 1.535 176.455 174.900 0.032 0.000 1.171 76 G CA 1.102 46.224 45.100 0.036 0.000 0.775 76 G HN 0.472 nan 8.290 nan 0.000 0.543 77 I N 1.413 121.996 120.570 0.021 0.000 2.208 77 I HA -0.221 3.949 4.170 0.000 0.000 0.245 77 I C 3.315 179.461 176.117 0.048 0.000 1.097 77 I CA 1.043 62.358 61.300 0.025 0.000 1.363 77 I CB -0.283 37.717 38.000 0.001 0.000 1.051 77 I HN 0.260 nan 8.210 nan 0.000 0.413 78 A N 0.846 123.681 122.820 0.025 0.000 1.877 78 A HA -0.185 4.135 4.320 0.000 0.000 0.216 78 A C 2.582 180.238 177.584 0.120 0.000 1.186 78 A CA 1.956 54.029 52.037 0.061 0.000 0.620 78 A CB -0.927 18.082 19.000 0.014 0.000 0.822 78 A HN 0.435 nan 8.150 nan 0.000 0.443 79 A N 0.021 122.883 122.820 0.071 0.000 1.859 79 A HA 0.035 4.356 4.320 0.000 0.000 0.217 79 A C 2.579 180.192 177.584 0.048 0.000 1.198 79 A CA 2.776 54.851 52.037 0.063 0.000 0.629 79 A CB -1.327 17.693 19.000 0.034 0.000 0.830 79 A HN 1.228 nan 8.150 nan 0.000 0.446 80 A N -1.550 121.293 122.820 0.038 0.000 1.892 80 A HA -0.199 4.121 4.320 0.000 0.000 0.218 80 A C 2.185 179.763 177.584 -0.009 0.000 1.188 80 A CA 1.995 54.036 52.037 0.006 0.000 0.631 80 A CB -1.017 17.995 19.000 0.020 0.000 0.822 80 A HN 0.837 nan 8.150 nan 0.000 0.447 81 Y N 0.522 120.774 120.300 -0.081 0.000 2.097 81 Y HA -0.156 4.395 4.550 0.000 0.000 0.282 81 Y C 2.720 178.485 175.900 -0.226 0.000 1.152 81 Y CA 1.756 59.781 58.100 -0.126 0.000 1.136 81 Y CB -0.665 37.744 38.460 -0.085 0.000 0.975 81 Y HN 0.321 nan 8.280 nan 0.000 0.498 82 A N 0.640 123.432 122.820 -0.046 0.000 1.883 82 A HA -0.196 4.124 4.320 0.000 0.000 0.217 82 A C 2.442 179.851 177.584 -0.293 0.000 1.186 82 A CA 2.293 54.213 52.037 -0.194 0.000 0.624 82 A CB -1.656 17.483 19.000 0.233 0.000 0.822 82 A HN 0.675 nan 8.150 nan 0.000 0.444 83 A N -0.521 122.205 122.820 -0.156 0.000 1.883 83 A HA -0.214 4.106 4.320 0.000 0.000 0.217 83 A C 2.275 179.708 177.584 -0.251 0.000 1.186 83 A CA 1.909 53.847 52.037 -0.166 0.000 0.624 83 A CB -0.561 18.354 19.000 -0.142 0.000 0.822 83 A HN 0.556 nan 8.150 nan 0.000 0.444 84 R N -0.482 119.838 120.500 -0.300 0.000 2.080 84 R HA -0.147 4.193 4.340 0.000 0.000 0.236 84 R C 1.822 177.884 176.300 -0.396 0.000 1.137 84 R CA 1.651 57.562 56.100 -0.315 0.000 0.943 84 R CB -0.172 29.943 30.300 -0.309 0.000 0.846 84 R HN 0.263 nan 8.270 nan 0.000 0.431 85 K N 0.490 120.498 120.400 -0.653 0.000 2.360 85 K HA -0.119 4.201 4.320 0.000 0.000 0.201 85 K C 1.759 178.116 176.600 -0.405 0.000 1.046 85 K CA 0.911 56.767 56.287 -0.719 0.000 0.945 85 K CB -0.009 31.613 32.500 -1.463 0.000 0.750 85 K HN 0.351 nan 8.250 nan 0.000 0.464 86 L N -0.611 120.438 121.223 -0.290 0.000 2.585 86 L HA 0.117 4.457 4.340 0.000 0.000 0.226 86 L C 0.920 177.730 176.870 -0.101 0.000 1.113 86 L CA 0.275 55.070 54.840 -0.075 0.000 0.876 86 L CB 0.012 42.069 42.059 -0.004 0.000 1.072 86 L HN 0.286 nan 8.230 nan 0.000 0.468 87 G N 1.465 110.175 108.800 -0.151 0.000 2.198 87 G HA2 -0.287 3.673 3.960 0.000 0.000 0.260 87 G HA3 -0.287 3.673 3.960 0.000 0.000 0.260 87 G C 0.072 174.885 174.900 -0.144 0.000 1.025 87 G CA 0.123 45.143 45.100 -0.133 0.000 0.769 87 G HN 0.319 nan 8.290 nan 0.000 0.507 88 I N 0.442 120.907 120.570 -0.176 0.000 2.441 88 I HA 0.326 4.496 4.170 0.000 0.000 0.295 88 I C -2.062 173.863 176.117 -0.319 0.000 0.994 88 I CA -2.702 58.463 61.300 -0.225 0.000 1.144 88 I CB 2.030 39.910 38.000 -0.201 0.000 1.314 88 I HN -0.179 nan 8.210 nan 0.000 0.445 89 P HA 0.069 nan 4.420 nan 0.000 0.265 89 P C -1.016 175.855 177.300 -0.716 0.000 1.193 89 P CA -0.001 62.721 63.100 -0.630 0.000 0.765 89 P CB 0.595 31.733 31.700 -0.937 0.000 0.823 90 A N 2.753 125.332 122.820 -0.402 0.000 2.331 90 A HA 0.651 4.971 4.320 0.000 0.000 0.320 90 A C -0.414 177.119 177.584 -0.085 0.000 1.138 90 A CA -0.284 51.616 52.037 -0.229 0.000 0.790 90 A CB 0.784 19.703 19.000 -0.135 0.000 1.206 90 A HN 0.406 nan 8.150 nan 0.000 0.470 91 T N 3.758 118.329 114.554 0.027 0.000 2.840 91 T HA 0.485 4.835 4.350 0.000 0.000 0.287 91 T C -0.504 174.260 174.700 0.107 0.000 0.991 91 T CA -0.225 61.952 62.100 0.129 0.000 0.964 91 T CB 0.534 69.571 68.868 0.282 0.000 0.954 91 T HN 0.439 nan 8.240 nan 0.000 0.438 92 I N 3.861 124.483 120.570 0.086 0.000 2.354 92 I HA 0.447 4.617 4.170 0.000 0.000 0.292 92 I C 0.001 176.168 176.117 0.082 0.000 0.989 92 I CA -1.076 60.273 61.300 0.081 0.000 1.188 92 I CB 1.388 39.429 38.000 0.067 0.000 1.342 92 I HN 0.336 nan 8.210 nan 0.000 0.457 93 V N 7.937 127.897 119.914 0.078 0.000 2.350 93 V HA 0.555 4.675 4.120 0.000 0.000 0.285 93 V C -1.014 175.106 176.094 0.043 0.000 1.014 93 V CA -0.327 62.003 62.300 0.050 0.000 0.831 93 V CB 1.381 33.221 31.823 0.028 0.000 1.000 93 V HN 0.456 nan 8.190 nan 0.000 0.433 94 L N 7.833 129.091 121.223 0.058 0.000 2.286 94 L HA 0.781 5.122 4.340 0.000 0.000 0.265 94 L C -2.335 174.568 176.870 0.055 0.000 1.012 94 L CA -2.332 52.563 54.840 0.093 0.000 0.818 94 L CB 1.783 43.918 42.059 0.128 0.000 1.337 94 L HN 0.407 nan 8.230 nan 0.000 0.438 95 P HA 0.162 nan 4.420 nan 0.000 0.274 95 P C 0.047 177.380 177.300 0.055 0.000 1.246 95 P CA -0.269 62.865 63.100 0.057 0.000 0.795 95 P CB 0.998 32.759 31.700 0.101 0.000 1.006 96 E N 0.279 120.502 120.200 0.037 0.000 2.267 96 E HA -0.138 4.212 4.350 0.000 0.000 0.197 96 E C 1.783 178.407 176.600 0.040 0.000 0.998 96 E CA 1.542 57.962 56.400 0.033 0.000 0.830 96 E CB -0.301 29.413 29.700 0.023 0.000 0.751 96 E HN 0.506 nan 8.360 nan 0.000 0.491 97 S N 0.250 115.981 115.700 0.051 0.000 2.481 97 S HA -0.056 4.414 4.470 0.000 0.000 0.231 97 S C 1.099 175.731 174.600 0.053 0.000 0.996 97 S CA 0.149 58.380 58.200 0.051 0.000 0.942 97 S CB -0.351 62.884 63.200 0.059 0.000 0.768 97 S HN -0.026 nan 8.310 nan 0.000 0.520 98 T N 3.589 118.181 114.554 0.062 0.000 2.891 98 T HA 0.107 4.457 4.350 0.000 0.000 0.296 98 T C 0.272 175.000 174.700 0.046 0.000 1.025 98 T CA 0.296 62.433 62.100 0.062 0.000 1.149 98 T CB 0.479 69.390 68.868 0.071 0.000 1.007 98 T HN 0.449 nan 8.240 nan 0.000 0.528 99 S N 2.979 118.704 115.700 0.041 0.000 2.562 99 S HA 0.102 4.572 4.470 0.000 0.000 0.281 99 S C 1.431 176.049 174.600 0.030 0.000 1.333 99 S CA -0.973 57.246 58.200 0.032 0.000 1.052 99 S CB 0.203 63.419 63.200 0.027 0.000 0.884 99 S HN 0.649 nan 8.310 nan 0.000 0.506 100 L N 4.505 125.743 121.223 0.025 0.000 2.083 100 L HA -0.144 4.196 4.340 0.000 0.000 0.209 100 L C 2.626 179.509 176.870 0.022 0.000 1.083 100 L CA 2.411 57.265 54.840 0.023 0.000 0.752 100 L CB -1.406 40.665 42.059 0.020 0.000 0.899 100 L HN 0.997 nan 8.230 nan 0.000 0.433 101 Q N -1.453 118.359 119.800 0.020 0.000 2.170 101 Q HA -0.155 4.185 4.340 0.000 0.000 0.203 101 Q C 1.918 177.930 176.000 0.020 0.000 0.976 101 Q CA 1.849 57.663 55.803 0.018 0.000 0.858 101 Q CB -0.720 28.028 28.738 0.016 0.000 0.907 101 Q HN 0.350 nan 8.270 nan 0.000 0.433 102 V N 1.184 121.113 119.914 0.024 0.000 2.307 102 V HA -0.215 3.905 4.120 0.000 0.000 0.245 102 V C 2.466 178.578 176.094 0.030 0.000 1.045 102 V CA 1.463 63.780 62.300 0.028 0.000 1.024 102 V CB -0.439 31.406 31.823 0.036 0.000 0.651 102 V HN 0.244 nan 8.190 nan 0.000 0.449 103 V N -0.170 119.763 119.914 0.032 0.000 2.282 103 V HA -0.374 3.747 4.120 0.000 0.000 0.249 103 V C 2.505 178.614 176.094 0.025 0.000 1.057 103 V CA 2.319 64.638 62.300 0.032 0.000 1.032 103 V CB -0.842 30.999 31.823 0.030 0.000 0.645 103 V HN 0.587 nan 8.190 nan 0.000 0.447 104 Q N -0.592 119.221 119.800 0.022 0.000 2.084 104 Q HA -0.266 4.074 4.340 0.000 0.000 0.202 104 Q C 2.477 178.487 176.000 0.017 0.000 0.978 104 Q CA 1.845 57.659 55.803 0.018 0.000 0.844 104 Q CB -0.292 28.456 28.738 0.015 0.000 0.898 104 Q HN 0.421 nan 8.270 nan 0.000 0.426 105 R N 1.120 121.631 120.500 0.018 0.000 2.083 105 R HA -0.117 4.223 4.340 0.000 0.000 0.237 105 R C 1.907 178.219 176.300 0.019 0.000 1.137 105 R CA 1.485 57.595 56.100 0.017 0.000 0.951 105 R CB -0.619 29.691 30.300 0.016 0.000 0.851 105 R HN 0.260 nan 8.270 nan 0.000 0.434 106 L N 0.093 121.330 121.223 0.023 0.000 2.093 106 L HA -0.146 4.194 4.340 0.000 0.000 0.208 106 L C 2.508 179.389 176.870 0.018 0.000 1.085 106 L CA 1.495 56.350 54.840 0.024 0.000 0.755 106 L CB -0.471 41.607 42.059 0.031 0.000 0.904 106 L HN 0.311 nan 8.230 nan 0.000 0.435 107 Q N -0.187 119.623 119.800 0.016 0.000 2.224 107 Q HA -0.122 4.218 4.340 0.000 0.000 0.203 107 Q C 2.295 178.298 176.000 0.006 0.000 0.970 107 Q CA 1.207 57.016 55.803 0.010 0.000 0.865 107 Q CB -0.342 28.403 28.738 0.012 0.000 0.922 107 Q HN 0.609 nan 8.270 nan 0.000 0.445 108 G N 0.927 109.733 108.800 0.010 0.000 2.448 108 G HA2 -0.216 3.744 3.960 0.000 0.000 0.219 108 G HA3 -0.216 3.744 3.960 0.000 0.000 0.219 108 G C 1.207 176.113 174.900 0.010 0.000 1.127 108 G CA 0.448 45.554 45.100 0.010 0.000 0.766 108 G HN 0.167 nan 8.290 nan 0.000 0.552 109 E N 0.081 120.288 120.200 0.012 0.000 2.479 109 E HA 0.169 4.519 4.350 0.000 0.000 0.193 109 E C 1.754 178.341 176.600 -0.021 0.000 1.049 109 E CA 0.468 56.876 56.400 0.013 0.000 0.870 109 E CB 0.023 29.744 29.700 0.035 0.000 0.944 109 E HN 0.411 nan 8.360 nan 0.000 0.492 110 G N 0.972 109.757 108.800 -0.024 0.000 2.143 110 G HA2 -0.271 3.689 3.960 0.000 0.000 0.249 110 G HA3 -0.271 3.689 3.960 0.000 0.000 0.249 110 G C 0.389 175.261 174.900 -0.047 0.000 0.981 110 G CA 0.268 45.342 45.100 -0.042 0.000 0.665 110 G HN 0.482 nan 8.290 nan 0.000 0.528 111 A N -0.007 122.796 122.820 -0.028 0.000 2.312 111 A HA 0.771 5.091 4.320 0.000 0.000 0.328 111 A C 0.359 177.945 177.584 0.003 0.000 1.158 111 A CA 0.185 52.208 52.037 -0.023 0.000 0.821 111 A CB 0.616 19.610 19.000 -0.009 0.000 1.170 111 A HN 1.015 nan 8.150 nan 0.000 0.490 112 E N 0.507 120.718 120.200 0.018 0.000 2.313 112 E HA 0.531 4.881 4.350 0.000 0.000 0.272 112 E C -1.198 175.433 176.600 0.052 0.000 1.038 112 E CA -0.702 55.722 56.400 0.040 0.000 0.863 112 E CB 1.321 31.060 29.700 0.065 0.000 1.060 112 E HN 0.164 nan 8.360 nan 0.000 0.402 113 V N 2.861 122.805 119.914 0.048 0.000 2.376 113 V HA 0.161 4.281 4.120 0.000 0.000 0.287 113 V C -0.558 175.566 176.094 0.050 0.000 1.015 113 V CA -0.702 61.629 62.300 0.051 0.000 0.834 113 V CB 0.992 32.841 31.823 0.043 0.000 1.001 113 V HN 0.684 nan 8.190 nan 0.000 0.428 114 Q N 4.771 124.605 119.800 0.056 0.000 2.303 114 Q HA 0.526 4.866 4.340 0.000 0.000 0.257 114 Q C -1.193 174.827 176.000 0.034 0.000 0.941 114 Q CA -0.708 55.121 55.803 0.044 0.000 0.931 114 Q CB 1.989 30.756 28.738 0.049 0.000 1.215 114 Q HN 0.458 nan 8.270 nan 0.000 0.437 115 L N 3.729 124.967 121.223 0.027 0.000 2.262 115 L HA 0.436 4.776 4.340 0.000 0.000 0.288 115 L C 0.136 177.011 176.870 0.009 0.000 1.035 115 L CA -0.069 54.785 54.840 0.023 0.000 0.820 115 L CB 0.236 42.311 42.059 0.027 0.000 1.204 115 L HN 0.675 nan 8.230 nan 0.000 0.424 116 T N -0.756 113.795 114.554 -0.004 0.000 2.916 116 T HA 0.828 5.178 4.350 0.000 0.000 0.298 116 T C -0.030 174.652 174.700 -0.031 0.000 1.031 116 T CA -0.326 61.763 62.100 -0.018 0.000 0.993 116 T CB 2.423 71.272 68.868 -0.030 0.000 1.045 116 T HN 1.073 nan 8.240 nan 0.000 0.454 117 G N 1.718 110.503 108.800 -0.025 0.000 2.675 117 G HA2 0.026 3.986 3.960 0.000 0.000 0.686 117 G HA3 0.026 3.986 3.960 0.000 0.000 0.686 117 G C -0.059 174.840 174.900 -0.002 0.000 1.215 117 G CA 0.026 45.110 45.100 -0.027 0.000 0.777 117 G HN 0.985 nan 8.290 nan 0.000 0.638 118 K N -0.357 120.047 120.400 0.006 0.000 2.166 118 K HA 0.449 4.769 4.320 0.000 0.000 0.201 118 K C 1.231 177.858 176.600 0.045 0.000 1.052 118 K CA 1.402 57.703 56.287 0.024 0.000 0.969 118 K CB 0.224 32.736 32.500 0.021 0.000 0.761 118 K HN 1.207 nan 8.250 nan 0.000 0.459 119 V N -0.110 119.832 119.914 0.047 0.000 2.881 119 V HA 0.225 4.345 4.120 0.000 0.000 0.316 119 V C 0.168 176.328 176.094 0.110 0.000 1.070 119 V CA -0.999 61.357 62.300 0.094 0.000 0.976 119 V CB 1.393 33.270 31.823 0.090 0.000 1.038 119 V HN 0.533 nan 8.190 nan 0.000 0.446 120 W N 2.939 124.251 121.300 0.020 0.000 2.321 120 W HA -0.182 4.478 4.660 0.000 0.000 0.306 120 W C 1.783 178.315 176.519 0.022 0.000 1.217 120 W CA 2.186 59.545 57.345 0.023 0.000 1.257 120 W CB 0.017 29.494 29.460 0.028 0.000 1.145 120 W HN 0.864 nan 8.180 nan 0.000 0.509 121 D N 0.125 120.516 120.400 -0.014 0.000 2.133 121 D HA -0.256 4.384 4.640 0.000 0.000 0.192 121 D C 1.834 177.927 176.300 -0.344 0.000 1.001 121 D CA 2.286 56.150 54.000 -0.226 0.000 0.844 121 D CB -0.605 40.205 40.800 0.015 0.000 0.944 121 D HN 0.446 nan 8.370 nan 0.000 0.447 122 E N 0.723 120.803 120.200 -0.200 0.000 2.058 122 E HA -0.171 4.179 4.350 0.000 0.000 0.194 122 E C 2.171 178.628 176.600 -0.240 0.000 0.997 122 E CA 1.094 57.392 56.400 -0.170 0.000 0.801 122 E CB -0.099 29.545 29.700 -0.093 0.000 0.746 122 E HN 0.214 nan 8.360 nan 0.000 0.450 123 A N 1.556 124.192 122.820 -0.307 0.000 1.902 123 A HA -0.268 4.052 4.320 0.000 0.000 0.217 123 A C 1.983 179.315 177.584 -0.419 0.000 1.181 123 A CA 1.921 53.774 52.037 -0.306 0.000 0.623 123 A CB -0.697 18.136 19.000 -0.279 0.000 0.818 123 A HN 0.197 nan 8.150 nan 0.000 0.443 124 N N -0.427 117.809 118.700 -0.775 0.000 2.084 124 N HA -0.121 4.619 4.740 0.000 0.000 0.190 124 N C 1.415 176.706 175.510 -0.364 0.000 1.030 124 N CA 1.485 54.095 53.050 -0.734 0.000 0.849 124 N CB -0.350 37.327 38.487 -1.350 0.000 1.012 124 N HN 0.249 nan 8.380 nan 0.000 0.423 125 L N 0.624 121.660 121.223 -0.311 0.000 2.042 125 L HA -0.062 4.278 4.340 0.000 0.000 0.210 125 L C 2.433 179.218 176.870 -0.142 0.000 1.076 125 L CA 1.308 56.041 54.840 -0.178 0.000 0.749 125 L CB -0.936 41.037 42.059 -0.143 0.000 0.893 125 L HN 0.186 nan 8.230 nan 0.000 0.432 126 R N 0.123 120.532 120.500 -0.152 0.000 2.105 126 R HA -0.114 4.226 4.340 0.000 0.000 0.239 126 R C 2.143 178.389 176.300 -0.090 0.000 1.135 126 R CA 1.668 57.699 56.100 -0.114 0.000 0.967 126 R CB -0.760 29.477 30.300 -0.106 0.000 0.861 126 R HN 0.335 nan 8.270 nan 0.000 0.442 127 A N 0.225 122.992 122.820 -0.090 0.000 1.902 127 A HA -0.185 4.135 4.320 0.000 0.000 0.217 127 A C 2.069 179.648 177.584 -0.007 0.000 1.181 127 A CA 1.569 53.593 52.037 -0.022 0.000 0.623 127 A CB -0.458 18.526 19.000 -0.026 0.000 0.818 127 A HN 0.556 nan 8.150 nan 0.000 0.443 128 Q N -0.798 118.975 119.800 -0.045 0.000 2.119 128 Q HA -0.148 4.192 4.340 0.000 0.000 0.201 128 Q C 1.981 177.955 176.000 -0.043 0.000 0.972 128 Q CA 1.159 56.945 55.803 -0.028 0.000 0.847 128 Q CB -0.150 28.562 28.738 -0.043 0.000 0.903 128 Q HN 0.547 nan 8.270 nan 0.000 0.433 129 E N 1.033 121.187 120.200 -0.075 0.000 2.038 129 E HA -0.164 4.186 4.350 0.000 0.000 0.195 129 E C 2.075 178.583 176.600 -0.154 0.000 1.000 129 E CA 1.024 57.361 56.400 -0.105 0.000 0.803 129 E CB -0.214 29.417 29.700 -0.114 0.000 0.750 129 E HN 0.365 nan 8.360 nan 0.000 0.448 130 L N 0.282 121.400 121.223 -0.174 0.000 2.079 130 L HA -0.170 4.170 4.340 0.000 0.000 0.210 130 L C 2.444 179.181 176.870 -0.222 0.000 1.081 130 L CA 1.113 55.745 54.840 -0.347 0.000 0.752 130 L CB -0.482 41.432 42.059 -0.240 0.000 0.896 130 L HN 0.056 nan 8.230 nan 0.000 0.433 131 A N -0.186 122.648 122.820 0.024 0.000 2.121 131 A HA -0.176 4.144 4.320 0.000 0.000 0.218 131 A C 2.257 179.874 177.584 0.054 0.000 1.154 131 A CA 1.249 53.370 52.037 0.140 0.000 0.679 131 A CB -0.302 18.772 19.000 0.124 0.000 0.795 131 A HN 0.342 nan 8.150 nan 0.000 0.458 132 K N -0.104 120.268 120.400 -0.047 0.000 2.148 132 K HA -0.055 4.265 4.320 0.000 0.000 0.204 132 K C 0.615 177.164 176.600 -0.084 0.000 1.050 132 K CA 0.380 56.632 56.287 -0.058 0.000 0.942 132 K CB -0.072 32.377 32.500 -0.084 0.000 0.724 132 K HN 0.454 nan 8.250 nan 0.000 0.446 133 R N 1.454 121.835 120.500 -0.199 0.000 2.817 133 R HA -0.095 4.246 4.340 0.000 0.000 0.264 133 R C 0.774 177.060 176.300 -0.023 0.000 1.009 133 R CA -0.048 55.900 56.100 -0.253 0.000 1.133 133 R CB 0.200 30.049 30.300 -0.751 0.000 1.013 133 R HN 0.119 nan 8.270 nan 0.000 0.453 134 D N 1.403 121.815 120.400 0.021 0.000 2.144 134 D HA -0.159 4.481 4.640 0.000 0.000 0.247 134 D C 1.574 177.983 176.300 0.180 0.000 1.166 134 D CA 2.158 56.213 54.000 0.091 0.000 1.014 134 D CB -0.463 40.383 40.800 0.075 0.000 1.532 134 D HN 0.663 nan 8.370 nan 0.000 0.551 135 G N -1.515 107.427 108.800 0.236 0.000 2.843 135 G HA2 -0.051 3.910 3.960 0.000 0.000 0.205 135 G HA3 -0.051 3.910 3.960 0.000 0.000 0.205 135 G C -0.461 174.579 174.900 0.233 0.000 1.160 135 G CA -0.190 45.028 45.100 0.196 0.000 0.819 135 G HN 0.180 nan 8.290 nan 0.000 0.516 136 W N 0.531 121.843 121.300 0.021 0.000 2.365 136 W HA 0.596 5.256 4.660 0.000 0.000 0.316 136 W C -0.010 176.530 176.519 0.035 0.000 1.164 136 W CA -0.805 56.561 57.345 0.036 0.000 1.204 136 W CB 1.120 30.570 29.460 -0.016 0.000 1.213 136 W HN -0.139 nan 8.180 nan 0.000 0.539 137 E N 1.925 122.260 120.200 0.224 0.000 2.256 137 E HA 0.127 4.477 4.350 0.000 0.000 0.268 137 E C -1.112 175.612 176.600 0.207 0.000 0.877 137 E CA -1.008 55.501 56.400 0.182 0.000 0.757 137 E CB 2.023 31.786 29.700 0.105 0.000 1.183 137 E HN 0.497 nan 8.360 nan 0.000 0.418 138 N N 1.721 120.537 118.700 0.193 0.000 2.422 138 N HA 0.184 4.925 4.740 0.000 0.000 0.264 138 N C -0.698 174.844 175.510 0.055 0.000 1.063 138 N CA -0.345 52.781 53.050 0.126 0.000 0.959 138 N CB 0.864 39.399 38.487 0.079 0.000 1.087 138 N HN 0.055 nan 8.380 nan 0.000 0.483 139 V N 6.294 126.195 119.914 -0.022 0.000 2.389 139 V HA 0.252 4.372 4.120 0.000 0.000 0.264 139 V C -1.755 174.114 176.094 -0.374 0.000 1.049 139 V CA -1.237 60.892 62.300 -0.285 0.000 0.932 139 V CB 0.625 32.386 31.823 -0.104 0.000 1.011 139 V HN 0.690 nan 8.190 nan 0.000 0.475 140 P HA 0.269 nan 4.420 nan 0.000 0.285 140 P C -2.130 174.966 177.300 -0.341 0.000 1.259 140 P CA -1.804 61.035 63.100 -0.435 0.000 0.794 140 P CB 1.462 32.874 31.700 -0.481 0.000 0.940 141 P HA -0.089 nan 4.420 nan 0.000 0.221 141 P C 0.662 178.074 177.300 0.187 0.000 1.150 141 P CA 1.349 64.458 63.100 0.015 0.000 0.800 141 P CB -0.098 31.688 31.700 0.144 0.000 0.787 142 F N -3.025 116.971 119.950 0.078 0.000 2.656 142 F HA 0.407 4.934 4.527 0.000 0.000 0.384 142 F C 0.039 176.027 175.800 0.314 0.000 0.822 142 F CA -0.548 57.584 58.000 0.220 0.000 0.994 142 F CB -0.781 38.360 39.000 0.234 0.000 1.019 142 F HN -0.355 nan 8.300 nan 0.000 0.611 143 D N 2.436 122.629 120.400 -0.344 0.000 2.508 143 D HA 0.199 4.839 4.640 0.000 0.000 0.224 143 D C -0.990 175.257 176.300 -0.089 0.000 1.171 143 D CA 0.876 54.913 54.000 0.061 0.000 1.006 143 D CB -0.480 40.226 40.800 -0.157 0.000 1.073 143 D HN 0.511 nan 8.370 nan 0.000 0.513 144 H N 2.324 121.026 119.070 -0.612 0.000 3.136 144 H HA 0.123 4.679 4.556 0.000 0.000 0.313 144 H C -2.410 171.932 175.328 -1.644 0.000 1.103 144 H CA -0.910 54.606 56.048 -0.886 0.000 1.437 144 H CB 1.777 31.266 29.762 -0.455 0.000 2.063 144 H HN 0.011 nan 8.280 nan 0.000 0.495 145 P HA -0.138 nan 4.420 nan 0.000 0.216 145 P C 1.868 179.052 177.300 -0.193 0.000 1.154 145 P CA 1.320 63.950 63.100 -0.783 0.000 0.865 145 P CB 0.356 31.830 31.700 -0.377 0.000 0.789 146 L N -1.612 119.738 121.223 0.211 0.000 2.083 146 L HA -0.160 4.180 4.340 0.000 0.000 0.209 146 L C 2.302 179.273 176.870 0.169 0.000 1.083 146 L CA 1.091 56.085 54.840 0.257 0.000 0.752 146 L CB -0.761 41.425 42.059 0.212 0.000 0.899 146 L HN -0.027 nan 8.230 nan 0.000 0.433 147 I N -0.748 119.794 120.570 -0.047 0.000 2.179 147 I HA -0.274 3.896 4.170 0.000 0.000 0.242 147 I C 2.440 178.448 176.117 -0.181 0.000 1.088 147 I CA 1.591 62.767 61.300 -0.206 0.000 1.357 147 I CB -1.220 36.626 38.000 -0.256 0.000 1.051 147 I HN 0.413 nan 8.210 nan 0.000 0.409 148 W N 1.234 122.547 121.300 0.020 0.000 2.363 148 W HA -0.157 4.503 4.660 0.000 0.000 0.296 148 W C 2.507 179.048 176.519 0.036 0.000 1.212 148 W CA 0.394 57.780 57.345 0.067 0.000 1.260 148 W CB -1.395 28.124 29.460 0.097 0.000 1.131 148 W HN 0.124 nan 8.180 nan 0.000 0.530 149 K N 0.643 121.168 120.400 0.209 0.000 2.057 149 K HA -0.101 4.219 4.320 0.000 0.000 0.207 149 K C 2.236 178.787 176.600 -0.081 0.000 1.049 149 K CA 1.802 58.127 56.287 0.063 0.000 0.931 149 K CB -1.086 31.445 32.500 0.051 0.000 0.714 149 K HN 0.194 nan 8.250 nan 0.000 0.440 150 G N 0.546 109.302 108.800 -0.072 0.000 2.433 150 G HA2 -0.247 3.713 3.960 0.000 0.000 0.216 150 G HA3 -0.247 3.713 3.960 0.000 0.000 0.216 150 G C 1.383 176.274 174.900 -0.015 0.000 1.186 150 G CA 0.826 45.862 45.100 -0.106 0.000 0.779 150 G HN 0.369 nan 8.290 nan 0.000 0.543 151 H N 1.136 120.256 119.070 0.082 0.000 2.352 151 H HA -0.035 4.521 4.556 0.000 0.000 0.299 151 H C 2.926 178.254 175.328 0.000 0.000 1.097 151 H CA 1.007 57.107 56.048 0.086 0.000 1.311 151 H CB -0.919 28.963 29.762 0.200 0.000 1.377 151 H HN 0.363 nan 8.280 nan 0.000 0.504 152 A N 0.993 123.893 122.820 0.134 0.000 2.009 152 A HA -0.274 4.046 4.320 0.000 0.000 0.222 152 A C 2.686 180.251 177.584 -0.031 0.000 1.175 152 A CA 2.423 54.481 52.037 0.034 0.000 0.651 152 A CB -0.915 18.093 19.000 0.014 0.000 0.815 152 A HN 0.617 nan 8.150 nan 0.000 0.459 153 S N -0.172 115.491 115.700 -0.063 0.000 2.402 153 S HA -0.218 4.252 4.470 0.000 0.000 0.233 153 S C 1.869 176.432 174.600 -0.062 0.000 1.030 153 S CA 1.470 59.619 58.200 -0.084 0.000 1.003 153 S CB -0.826 62.265 63.200 -0.183 0.000 0.813 153 S HN 0.626 nan 8.310 nan 0.000 0.477 154 L N 1.204 122.394 121.223 -0.054 0.000 2.046 154 L HA -0.064 4.276 4.340 0.000 0.000 0.208 154 L C 2.429 179.279 176.870 -0.033 0.000 1.077 154 L CA 1.489 56.313 54.840 -0.026 0.000 0.747 154 L CB -0.371 41.675 42.059 -0.022 0.000 0.896 154 L HN 0.254 nan 8.230 nan 0.000 0.432 155 V N -0.261 119.618 119.914 -0.059 0.000 2.427 155 V HA -0.252 3.868 4.120 0.000 0.000 0.248 155 V C 2.613 178.581 176.094 -0.210 0.000 1.051 155 V CA 1.471 63.707 62.300 -0.108 0.000 1.048 155 V CB -0.649 31.097 31.823 -0.127 0.000 0.666 155 V HN 0.518 nan 8.190 nan 0.000 0.456 156 Q N 0.217 119.915 119.800 -0.169 0.000 2.061 156 Q HA -0.249 4.091 4.340 0.000 0.000 0.204 156 Q C 2.244 178.169 176.000 -0.126 0.000 0.984 156 Q CA 1.914 57.612 55.803 -0.176 0.000 0.846 156 Q CB -0.365 28.312 28.738 -0.102 0.000 0.902 156 Q HN 0.732 nan 8.270 nan 0.000 0.421 157 E N 0.013 120.181 120.200 -0.053 0.000 2.153 157 E HA -0.161 4.189 4.350 0.000 0.000 0.194 157 E C 1.996 178.594 176.600 -0.002 0.000 0.988 157 E CA 0.456 56.852 56.400 -0.007 0.000 0.811 157 E CB -0.003 29.719 29.700 0.036 0.000 0.746 157 E HN 0.100 nan 8.360 nan 0.000 0.466 158 L N 1.510 122.729 121.223 -0.007 0.000 2.017 158 L HA -0.164 4.176 4.340 0.000 0.000 0.208 158 L C 2.250 179.192 176.870 0.119 0.000 1.073 158 L CA 1.651 56.538 54.840 0.078 0.000 0.745 158 L CB -0.664 41.496 42.059 0.167 0.000 0.894 158 L HN -0.029 nan 8.230 nan 0.000 0.432 159 K N -0.359 119.967 120.400 -0.124 0.000 2.152 159 K HA -0.128 4.192 4.320 0.000 0.000 0.206 159 K C 1.918 178.520 176.600 0.003 0.000 1.048 159 K CA 1.322 57.501 56.287 -0.179 0.000 0.933 159 K CB -0.015 32.097 32.500 -0.646 0.000 0.721 159 K HN 0.319 nan 8.250 nan 0.000 0.447 160 A N 0.348 123.152 122.820 -0.026 0.000 1.873 160 A HA -0.088 4.232 4.320 0.000 0.000 0.215 160 A C 2.382 179.982 177.584 0.028 0.000 1.186 160 A CA 1.522 53.559 52.037 -0.000 0.000 0.616 160 A CB -0.486 18.511 19.000 -0.006 0.000 0.823 160 A HN 0.103 nan 8.150 nan 0.000 0.442 161 V N 0.105 120.039 119.914 0.033 0.000 2.256 161 V HA -0.042 4.078 4.120 0.000 0.000 0.240 161 V C 1.159 177.262 176.094 0.015 0.000 1.036 161 V CA 0.951 63.266 62.300 0.025 0.000 1.008 161 V CB -0.739 31.096 31.823 0.020 0.000 0.648 161 V HN 0.457 nan 8.190 nan 0.000 0.453 162 L N 3.211 124.446 121.223 0.019 0.000 2.401 162 L HA 0.188 4.528 4.340 0.000 0.000 0.283 162 L C 1.966 178.905 176.870 0.114 0.000 1.151 162 L CA -0.334 54.496 54.840 -0.016 0.000 0.942 162 L CB 0.236 42.238 42.059 -0.095 0.000 1.283 162 L HN 0.398 nan 8.230 nan 0.000 0.442 163 R N 0.952 121.498 120.500 0.076 0.000 2.153 163 R HA -0.143 4.197 4.340 0.000 0.000 0.252 163 R C 0.622 177.032 176.300 0.182 0.000 1.158 163 R CA 1.578 57.748 56.100 0.117 0.000 0.975 163 R CB -1.643 28.694 30.300 0.063 0.000 0.871 163 R HN 0.552 nan 8.270 nan 0.000 0.450 164 T N -1.262 113.335 114.554 0.071 0.000 2.895 164 T HA 0.579 4.929 4.350 0.000 0.000 0.283 164 T C -2.789 171.716 174.700 -0.326 0.000 1.014 164 T CA -2.665 59.413 62.100 -0.036 0.000 1.037 164 T CB 2.467 71.288 68.868 -0.078 0.000 1.006 164 T HN -0.075 nan 8.240 nan 0.000 0.468 165 P HA 0.186 nan 4.420 nan 0.000 0.266 165 P C -2.217 174.640 177.300 -0.739 0.000 1.193 165 P CA -0.774 61.461 63.100 -1.443 0.000 0.770 165 P CB -0.218 30.715 31.700 -1.277 0.000 0.836 166 P HA 0.098 nan 4.420 nan 0.000 0.281 166 P C 0.761 177.929 177.300 -0.220 0.000 1.264 166 P CA -0.265 62.646 63.100 -0.315 0.000 0.824 166 P CB 0.959 32.530 31.700 -0.216 0.000 1.092 167 G N 0.420 109.150 108.800 -0.117 0.000 2.422 167 G HA2 0.205 4.165 3.960 0.000 0.000 0.218 167 G HA3 0.205 4.165 3.960 0.000 0.000 0.218 167 G C 0.455 175.327 174.900 -0.046 0.000 1.140 167 G CA 0.925 45.980 45.100 -0.074 0.000 0.775 167 G HN 0.899 nan 8.290 nan 0.000 0.545 168 A N -1.661 121.140 122.820 -0.032 0.000 2.601 168 A HA 0.666 4.986 4.320 0.000 0.000 0.291 168 A C -2.170 175.418 177.584 0.007 0.000 1.075 168 A CA -0.538 51.499 52.037 0.000 0.000 0.671 168 A CB 1.337 20.346 19.000 0.016 0.000 1.277 168 A HN 0.510 nan 8.150 nan 0.000 0.417 169 L N 0.816 122.053 121.223 0.023 0.000 2.385 169 L HA 0.758 5.098 4.340 0.000 0.000 0.273 169 L C -1.271 175.608 176.870 0.014 0.000 0.990 169 L CA -0.430 54.422 54.840 0.022 0.000 0.821 169 L CB 2.068 44.145 42.059 0.030 0.000 1.279 169 L HN 0.547 nan 8.230 nan 0.000 0.412 170 V N 6.071 125.986 119.914 0.001 0.000 2.409 170 V HA 0.638 4.759 4.120 0.000 0.000 0.291 170 V C -0.487 175.584 176.094 -0.039 0.000 1.020 170 V CA -0.619 61.675 62.300 -0.010 0.000 0.848 170 V CB 1.518 33.334 31.823 -0.012 0.000 0.990 170 V HN 0.670 nan 8.190 nan 0.000 0.430 171 L N 2.770 123.960 121.223 -0.055 0.000 2.415 171 L HA 1.042 5.382 4.340 0.000 0.000 0.256 171 L C -0.327 176.490 176.870 -0.089 0.000 1.010 171 L CA -0.759 54.017 54.840 -0.108 0.000 0.826 171 L CB 1.551 43.500 42.059 -0.183 0.000 1.405 171 L HN 0.621 nan 8.230 nan 0.000 0.410 172 A N 1.085 123.840 122.820 -0.110 0.000 2.252 172 A HA 0.793 5.113 4.320 0.000 0.000 0.305 172 A C -0.524 176.994 177.584 -0.111 0.000 1.097 172 A CA -0.535 51.461 52.037 -0.068 0.000 0.849 172 A CB 1.329 20.306 19.000 -0.038 0.000 1.142 172 A HN 0.629 nan 8.150 nan 0.000 0.499 173 V N 0.757 120.624 119.914 -0.078 0.000 2.482 173 V HA 0.533 4.653 4.120 0.000 0.000 0.295 173 V C 0.903 176.919 176.094 -0.130 0.000 1.026 173 V CA 0.197 62.410 62.300 -0.146 0.000 0.856 173 V CB 1.088 32.807 31.823 -0.173 0.000 1.001 173 V HN 1.201 nan 8.190 nan 0.000 0.424 174 G N 3.314 112.002 108.800 -0.187 0.000 2.726 174 G HA2 0.292 4.252 3.960 0.000 0.000 0.221 174 G HA3 0.292 4.252 3.960 0.000 0.000 0.221 174 G C 1.145 175.783 174.900 -0.437 0.000 1.327 174 G CA 0.800 45.767 45.100 -0.221 0.000 0.884 174 G HN 0.897 nan 8.290 nan 0.000 0.581 175 G N -1.201 107.096 108.800 -0.838 0.000 3.044 175 G HA2 0.415 4.375 3.960 0.000 0.000 0.223 175 G HA3 0.415 4.375 3.960 0.000 0.000 0.223 175 G C 1.025 175.413 174.900 -0.853 0.000 1.123 175 G CA 0.765 44.923 45.100 -1.570 0.000 0.765 175 G HN 1.706 nan 8.290 nan 0.000 0.546 176 G N -0.763 107.735 108.800 -0.503 0.000 2.179 176 G HA2 -0.112 3.848 3.960 0.000 0.000 0.220 176 G HA3 -0.112 3.848 3.960 0.000 0.000 0.220 176 G C 1.299 176.144 174.900 -0.091 0.000 0.990 176 G CA 0.621 45.513 45.100 -0.346 0.000 0.646 176 G HN 0.925 nan 8.290 nan 0.000 0.517 177 G N 0.750 109.659 108.800 0.181 0.000 2.480 177 G HA2 0.028 3.988 3.960 0.000 0.000 0.216 177 G HA3 0.028 3.988 3.960 0.000 0.000 0.216 177 G C 1.764 176.911 174.900 0.412 0.000 1.200 177 G CA 1.704 47.140 45.100 0.561 0.000 0.782 177 G HN 1.082 nan 8.290 nan 0.000 0.554 178 L N 0.406 121.706 121.223 0.128 0.000 2.083 178 L HA 0.084 4.424 4.340 0.000 0.000 0.209 178 L C 2.546 179.302 176.870 -0.189 0.000 1.083 178 L CA 1.302 56.005 54.840 -0.228 0.000 0.752 178 L CB -0.463 41.180 42.059 -0.694 0.000 0.899 178 L HN 0.253 nan 8.230 nan 0.000 0.433 179 L N -0.808 120.283 121.223 -0.220 0.000 1.976 179 L HA -0.213 4.127 4.340 0.000 0.000 0.209 179 L C 2.553 179.279 176.870 -0.239 0.000 1.071 179 L CA 1.721 56.404 54.840 -0.262 0.000 0.746 179 L CB -0.641 41.176 42.059 -0.404 0.000 0.890 179 L HN 0.389 nan 8.230 nan 0.000 0.432 180 A N -0.239 122.374 122.820 -0.345 0.000 1.948 180 A HA -0.198 4.122 4.320 0.000 0.000 0.220 180 A C 2.225 179.673 177.584 -0.227 0.000 1.177 180 A CA 1.825 53.547 52.037 -0.524 0.000 0.636 180 A CB -1.309 16.881 19.000 -1.350 0.000 0.815 180 A HN 0.601 nan 8.150 nan 0.000 0.449 181 G N -0.247 108.555 108.800 0.004 0.000 2.414 181 G HA2 -0.124 3.837 3.960 0.000 0.000 0.215 181 G HA3 -0.124 3.837 3.960 0.000 0.000 0.215 181 G C 1.652 176.587 174.900 0.059 0.000 1.188 181 G CA 1.977 47.193 45.100 0.192 0.000 0.783 181 G HN 1.039 nan 8.290 nan 0.000 0.537 182 V N -0.887 119.013 119.914 -0.022 0.000 2.427 182 V HA -0.099 4.021 4.120 0.000 0.000 0.248 182 V C 2.677 178.751 176.094 -0.034 0.000 1.051 182 V CA 1.672 63.950 62.300 -0.037 0.000 1.048 182 V CB -0.758 31.026 31.823 -0.064 0.000 0.666 182 V HN 0.134 nan 8.190 nan 0.000 0.456 183 V N 1.225 121.101 119.914 -0.063 0.000 2.343 183 V HA -0.196 3.924 4.120 0.000 0.000 0.247 183 V C 3.151 179.218 176.094 -0.046 0.000 1.051 183 V CA 2.329 64.590 62.300 -0.064 0.000 1.036 183 V CB -1.356 30.402 31.823 -0.109 0.000 0.654 183 V HN 0.687 nan 8.190 nan 0.000 0.451 184 A N 0.514 123.316 122.820 -0.031 0.000 1.865 184 A HA -0.126 4.194 4.320 0.000 0.000 0.217 184 A C 2.461 180.035 177.584 -0.017 0.000 1.191 184 A CA 2.112 54.152 52.037 0.005 0.000 0.623 184 A CB -1.420 17.627 19.000 0.079 0.000 0.826 184 A HN 0.522 nan 8.150 nan 0.000 0.444 185 G N -0.163 108.624 108.800 -0.022 0.000 2.446 185 G HA2 -0.220 3.740 3.960 0.000 0.000 0.217 185 G HA3 -0.220 3.740 3.960 0.000 0.000 0.217 185 G C 1.577 176.411 174.900 -0.110 0.000 1.168 185 G CA 1.135 46.194 45.100 -0.069 0.000 0.771 185 G HN 0.434 nan 8.290 nan 0.000 0.551 186 L N -0.105 121.084 121.223 -0.058 0.000 2.012 186 L HA -0.097 4.243 4.340 0.000 0.000 0.210 186 L C 2.986 179.823 176.870 -0.055 0.000 1.073 186 L CA 0.798 55.627 54.840 -0.017 0.000 0.748 186 L CB -0.515 41.578 42.059 0.056 0.000 0.891 186 L HN 0.201 nan 8.230 nan 0.000 0.431 187 L N -0.516 120.675 121.223 -0.054 0.000 2.012 187 L HA -0.244 4.096 4.340 0.000 0.000 0.210 187 L C 2.616 179.444 176.870 -0.071 0.000 1.073 187 L CA 1.425 56.231 54.840 -0.056 0.000 0.748 187 L CB -0.572 41.463 42.059 -0.040 0.000 0.891 187 L HN 0.317 nan 8.230 nan 0.000 0.431 188 E N -0.230 119.919 120.200 -0.086 0.000 2.058 188 E HA -0.216 4.134 4.350 0.000 0.000 0.194 188 E C 1.924 178.432 176.600 -0.154 0.000 0.997 188 E CA 1.861 58.200 56.400 -0.102 0.000 0.801 188 E CB -0.123 29.515 29.700 -0.103 0.000 0.746 188 E HN 0.502 nan 8.360 nan 0.000 0.450 189 V N -2.560 117.197 119.914 -0.262 0.000 3.623 189 V HA 0.348 4.468 4.120 0.000 0.000 0.271 189 V C 1.094 176.997 176.094 -0.317 0.000 1.248 189 V CA 0.476 62.530 62.300 -0.411 0.000 1.156 189 V CB -0.272 31.047 31.823 -0.841 0.000 0.870 189 V HN 0.320 nan 8.190 nan 0.000 0.453 190 G N -0.551 108.175 108.800 -0.123 0.000 2.198 190 G HA2 -0.245 3.716 3.960 0.000 0.000 0.257 190 G HA3 -0.245 3.716 3.960 0.000 0.000 0.257 190 G C -0.297 174.767 174.900 0.274 0.000 1.042 190 G CA 0.316 45.443 45.100 0.045 0.000 0.791 190 G HN 0.631 nan 8.290 nan 0.000 0.502 191 W N 0.317 121.568 121.300 -0.082 0.000 2.764 191 W HA 0.443 5.103 4.660 0.000 0.000 0.427 191 W C 1.409 177.831 176.519 -0.162 0.000 0.896 191 W CA -0.658 56.639 57.345 -0.080 0.000 2.307 191 W CB -0.215 29.216 29.460 -0.048 0.000 1.192 191 W HN 0.385 nan 8.180 nan 0.000 0.731 192 Q N -0.874 118.858 119.800 -0.114 0.000 2.376 192 Q HA -0.210 4.130 4.340 0.000 0.000 0.211 192 Q C 0.941 176.743 176.000 -0.329 0.000 0.986 192 Q CA 1.646 57.280 55.803 -0.281 0.000 0.886 192 Q CB -0.597 27.883 28.738 -0.430 0.000 0.927 192 Q HN 0.490 nan 8.270 nan 0.000 0.457 193 H N -1.718 117.391 119.070 0.065 0.000 2.551 193 H HA 0.236 4.792 4.556 0.000 0.000 0.271 193 H C -0.287 175.040 175.328 -0.001 0.000 0.984 193 H CA -0.482 55.578 56.048 0.020 0.000 1.164 193 H CB 0.662 30.428 29.762 0.006 0.000 1.437 193 H HN -0.063 nan 8.280 nan 0.000 0.550 194 V N 5.458 125.412 119.914 0.067 0.000 2.479 194 V HA 0.050 4.170 4.120 0.000 0.000 0.281 194 V C -1.729 174.387 176.094 0.036 0.000 1.031 194 V CA -1.527 60.785 62.300 0.021 0.000 1.038 194 V CB 0.577 32.404 31.823 0.007 0.000 0.981 194 V HN 0.185 nan 8.190 nan 0.000 0.478 195 P HA 0.291 nan 4.420 nan 0.000 0.271 195 P C -0.700 176.637 177.300 0.062 0.000 1.218 195 P CA -0.086 63.046 63.100 0.054 0.000 0.780 195 P CB 1.189 32.963 31.700 0.124 0.000 0.901 196 I N 2.760 123.357 120.570 0.045 0.000 2.406 196 I HA 0.269 4.439 4.170 0.000 0.000 0.290 196 I C 0.046 176.225 176.117 0.105 0.000 0.999 196 I CA -1.028 60.303 61.300 0.052 0.000 1.124 196 I CB 1.507 39.515 38.000 0.013 0.000 1.289 196 I HN 0.121 nan 8.210 nan 0.000 0.441 197 I N 6.179 126.811 120.570 0.103 0.000 2.306 197 I HA 0.313 4.483 4.170 0.000 0.000 0.288 197 I C 0.525 176.691 176.117 0.081 0.000 1.036 197 I CA 0.010 61.383 61.300 0.122 0.000 1.221 197 I CB 1.234 39.277 38.000 0.071 0.000 1.385 197 I HN 0.543 nan 8.210 nan 0.000 0.472 198 A N 8.052 130.943 122.820 0.120 0.000 2.316 198 A HA 0.659 4.979 4.320 0.000 0.000 0.311 198 A C 0.054 177.709 177.584 0.118 0.000 1.339 198 A CA -0.548 51.563 52.037 0.124 0.000 0.960 198 A CB -0.055 19.116 19.000 0.284 0.000 1.152 198 A HN 0.513 nan 8.150 nan 0.000 0.547 199 M N 1.871 121.508 119.600 0.062 0.000 2.249 199 M HA 0.491 4.971 4.480 0.000 0.000 0.351 199 M C 0.176 176.515 176.300 0.066 0.000 1.180 199 M CA 0.273 55.606 55.300 0.056 0.000 1.127 199 M CB 0.542 33.159 32.600 0.029 0.000 1.546 199 M HN 0.760 nan 8.290 nan 0.000 0.461 200 E N 0.106 120.352 120.200 0.077 0.000 2.412 200 E HA 0.447 4.797 4.350 0.000 0.000 0.279 200 E C -1.023 175.632 176.600 0.092 0.000 0.984 200 E CA -0.622 55.834 56.400 0.093 0.000 0.788 200 E CB 2.469 32.256 29.700 0.146 0.000 1.277 200 E HN 0.710 nan 8.360 nan 0.000 0.455 201 T N -1.737 112.881 114.554 0.106 0.000 2.867 201 T HA 0.273 4.623 4.350 0.000 0.000 0.282 201 T C -0.100 174.722 174.700 0.204 0.000 1.000 201 T CA -0.713 61.456 62.100 0.114 0.000 1.042 201 T CB 1.021 69.934 68.868 0.077 0.000 0.973 201 T HN 0.525 nan 8.240 nan 0.000 0.465 202 H N 0.782 119.873 119.070 0.036 0.000 3.046 202 H HA 0.355 4.911 4.556 0.000 0.000 0.303 202 H C 1.505 176.915 175.328 0.138 0.000 1.002 202 H CA 0.952 56.998 56.048 -0.003 0.000 1.460 202 H CB -0.332 29.380 29.762 -0.083 0.000 1.493 202 H HN 1.153 nan 8.280 nan 0.000 0.559 203 G N 2.725 111.774 108.800 0.415 0.000 2.231 203 G HA2 -0.202 3.758 3.960 0.000 0.000 0.206 203 G HA3 -0.202 3.758 3.960 0.000 0.000 0.206 203 G C 0.271 175.235 174.900 0.106 0.000 0.996 203 G CA -0.114 45.071 45.100 0.142 0.000 0.645 203 G HN 0.958 nan 8.290 nan 0.000 0.498 204 A N 0.895 123.821 122.820 0.176 0.000 2.958 204 A HA 0.577 4.897 4.320 0.000 0.000 0.214 204 A C 0.346 177.957 177.584 0.045 0.000 0.902 204 A CA 0.513 52.560 52.037 0.017 0.000 1.136 204 A CB -0.370 18.638 19.000 0.013 0.000 1.250 204 A HN 1.093 nan 8.150 nan 0.000 0.497 205 H N -0.947 118.158 119.070 0.058 0.000 2.539 205 H HA 0.137 4.693 4.556 0.000 0.000 0.293 205 H C 1.300 176.670 175.328 0.070 0.000 1.156 205 H CA 0.258 56.349 56.048 0.072 0.000 1.012 205 H CB -1.328 28.485 29.762 0.085 0.000 1.600 205 H HN 0.575 nan 8.280 nan 0.000 0.538 206 C N -1.197 118.037 119.300 -0.110 0.000 2.413 206 C HA -0.170 4.290 4.460 0.000 0.000 0.277 206 C C 2.354 177.401 174.990 0.094 0.000 1.265 206 C CA 0.208 59.192 59.018 -0.057 0.000 1.752 206 C CB -1.827 25.884 27.740 -0.050 0.000 1.998 206 C HN 0.537 nan 8.230 nan 0.000 0.489 207 F N 3.424 123.347 119.950 -0.046 0.000 2.075 207 F HA -0.044 4.483 4.527 0.000 0.000 0.297 207 F C 2.290 178.094 175.800 0.006 0.000 1.113 207 F CA 2.065 60.047 58.000 -0.029 0.000 1.218 207 F CB -1.267 37.707 39.000 -0.044 0.000 0.984 207 F HN 0.297 nan 8.300 nan 0.000 0.472 208 N N 0.296 118.980 118.700 -0.028 0.000 2.069 208 N HA -0.182 4.558 4.740 0.000 0.000 0.191 208 N C 1.947 177.424 175.510 -0.054 0.000 1.031 208 N CA 1.878 54.848 53.050 -0.133 0.000 0.852 208 N CB -0.527 37.968 38.487 0.014 0.000 1.018 208 N HN 0.327 nan 8.380 nan 0.000 0.423 209 A N 0.339 123.207 122.820 0.080 0.000 1.892 209 A HA -0.125 4.195 4.320 0.000 0.000 0.218 209 A C 2.362 179.952 177.584 0.011 0.000 1.188 209 A CA 2.232 54.319 52.037 0.084 0.000 0.631 209 A CB -1.445 17.600 19.000 0.075 0.000 0.822 209 A HN 0.497 nan 8.150 nan 0.000 0.447 210 A N -0.046 122.773 122.820 -0.002 0.000 1.877 210 A HA -0.060 4.260 4.320 0.000 0.000 0.216 210 A C 2.048 179.595 177.584 -0.062 0.000 1.186 210 A CA 1.599 53.634 52.037 -0.003 0.000 0.620 210 A CB -0.551 18.484 19.000 0.058 0.000 0.822 210 A HN 0.429 nan 8.150 nan 0.000 0.443 211 I N 0.288 120.753 120.570 -0.175 0.000 2.118 211 I HA -0.245 3.925 4.170 0.000 0.000 0.241 211 I C 2.581 178.628 176.117 -0.118 0.000 1.070 211 I CA 2.285 63.457 61.300 -0.213 0.000 1.327 211 I CB -2.082 35.692 38.000 -0.376 0.000 1.034 211 I HN 0.271 nan 8.210 nan 0.000 0.405 212 T N 1.464 115.960 114.554 -0.097 0.000 2.652 212 T HA -0.153 4.197 4.350 0.000 0.000 0.267 212 T C 1.899 176.580 174.700 -0.032 0.000 1.039 212 T CA 1.841 63.908 62.100 -0.056 0.000 1.153 212 T CB -0.397 68.450 68.868 -0.034 0.000 0.863 212 T HN 0.498 nan 8.240 nan 0.000 0.428 213 A N 0.351 123.160 122.820 -0.018 0.000 2.168 213 A HA 0.412 4.732 4.320 0.000 0.000 0.215 213 A C 2.013 179.593 177.584 -0.007 0.000 1.152 213 A CA 1.153 53.187 52.037 -0.004 0.000 0.716 213 A CB -1.035 17.971 19.000 0.009 0.000 0.794 213 A HN 0.878 nan 8.150 nan 0.000 0.465 214 G N -0.487 108.302 108.800 -0.018 0.000 2.179 214 G HA2 -0.300 3.660 3.960 0.000 0.000 0.257 214 G HA3 -0.300 3.660 3.960 0.000 0.000 0.257 214 G C 0.042 174.943 174.900 0.002 0.000 1.010 214 G CA 1.074 46.166 45.100 -0.014 0.000 0.736 214 G HN 1.383 nan 8.290 nan 0.000 0.513 215 K N -1.694 118.711 120.400 0.009 0.000 2.685 215 K HA 0.578 4.898 4.320 0.000 0.000 0.290 215 K C -0.214 176.408 176.600 0.036 0.000 1.018 215 K CA -1.437 54.865 56.287 0.025 0.000 0.860 215 K CB 0.616 33.130 32.500 0.024 0.000 1.498 215 K HN 0.128 nan 8.250 nan 0.000 0.390 216 L N 1.726 122.980 121.223 0.051 0.000 2.525 216 L HA 0.168 4.509 4.340 0.000 0.000 0.278 216 L C -0.276 176.625 176.870 0.052 0.000 1.218 216 L CA -0.125 54.753 54.840 0.064 0.000 0.878 216 L CB 0.463 42.568 42.059 0.077 0.000 1.127 216 L HN 0.360 nan 8.230 nan 0.000 0.492 217 V N 1.728 121.672 119.914 0.051 0.000 3.040 217 V HA 0.474 4.594 4.120 0.000 0.000 0.312 217 V C -0.213 175.903 176.094 0.036 0.000 1.115 217 V CA -0.624 61.699 62.300 0.038 0.000 0.998 217 V CB 2.425 34.265 31.823 0.029 0.000 1.042 217 V HN 0.751 nan 8.190 nan 0.000 0.433 218 T N 3.924 118.496 114.554 0.030 0.000 2.864 218 T HA 0.519 4.869 4.350 0.000 0.000 0.299 218 T C -0.617 174.087 174.700 0.007 0.000 1.011 218 T CA -0.389 61.728 62.100 0.027 0.000 0.975 218 T CB 0.915 69.811 68.868 0.047 0.000 0.962 218 T HN 0.264 nan 8.240 nan 0.000 0.448 219 L N 6.732 127.939 121.223 -0.027 0.000 2.455 219 L HA 0.215 4.555 4.340 0.000 0.000 0.272 219 L C -0.599 176.265 176.870 -0.010 0.000 1.174 219 L CA -1.472 53.340 54.840 -0.046 0.000 0.869 219 L CB 0.143 42.127 42.059 -0.124 0.000 1.130 219 L HN 0.376 nan 8.230 nan 0.000 0.474 220 P HA -0.132 nan 4.420 nan 0.000 0.216 220 P C -0.645 176.664 177.300 0.016 0.000 1.150 220 P CA 1.245 64.356 63.100 0.018 0.000 0.837 220 P CB 0.160 31.874 31.700 0.023 0.000 0.786 221 D N -2.128 118.273 120.400 0.002 0.000 2.663 221 D HA 0.293 4.933 4.640 0.000 0.000 0.233 221 D C -0.841 175.446 176.300 -0.021 0.000 1.240 221 D CA -0.707 53.292 54.000 -0.002 0.000 0.774 221 D CB 0.275 41.081 40.800 0.009 0.000 1.443 221 D HN -0.250 nan 8.370 nan 0.000 0.441 222 I N 1.783 122.335 120.570 -0.030 0.000 2.337 222 I HA 0.214 4.384 4.170 0.000 0.000 0.291 222 I C 1.472 177.572 176.117 -0.028 0.000 1.046 222 I CA -0.228 61.047 61.300 -0.041 0.000 1.324 222 I CB 0.516 38.481 38.000 -0.057 0.000 1.409 222 I HN 0.794 nan 8.210 nan 0.000 0.494 223 T N 0.755 115.293 114.554 -0.026 0.000 3.014 223 T HA 0.062 4.412 4.350 0.000 0.000 0.250 223 T C 0.965 175.644 174.700 -0.034 0.000 1.060 223 T CA -0.153 61.930 62.100 -0.028 0.000 1.040 223 T CB 0.183 69.024 68.868 -0.044 0.000 0.971 223 T HN 0.442 nan 8.240 nan 0.000 0.497 224 S N 0.374 116.058 115.700 -0.027 0.000 2.572 224 S HA 0.243 4.713 4.470 0.000 0.000 0.279 224 S C 1.353 175.926 174.600 -0.046 0.000 1.341 224 S CA -0.563 57.623 58.200 -0.023 0.000 1.043 224 S CB 0.983 64.191 63.200 0.013 0.000 0.887 224 S HN 0.151 nan 8.310 nan 0.000 0.516 225 V N 3.839 123.713 119.914 -0.066 0.000 2.809 225 V HA 0.056 4.176 4.120 0.000 0.000 0.256 225 V C 1.645 177.702 176.094 -0.062 0.000 1.080 225 V CA 1.563 63.803 62.300 -0.100 0.000 1.102 225 V CB -0.803 30.930 31.823 -0.149 0.000 0.705 225 V HN 0.918 nan 8.190 nan 0.000 0.475 226 A N 0.546 123.344 122.820 -0.036 0.000 3.026 226 A HA 0.167 4.487 4.320 0.000 0.000 0.272 226 A C 1.613 179.181 177.584 -0.027 0.000 1.782 226 A CA -0.215 51.809 52.037 -0.022 0.000 1.451 226 A CB -0.365 18.634 19.000 -0.003 0.000 1.081 226 A HN 0.305 nan 8.150 nan 0.000 0.611 227 K N 0.477 120.855 120.400 -0.036 0.000 2.107 227 K HA -0.156 4.164 4.320 0.000 0.000 0.211 227 K C 1.745 178.317 176.600 -0.048 0.000 1.049 227 K CA 1.792 58.051 56.287 -0.046 0.000 0.927 227 K CB -0.572 31.901 32.500 -0.044 0.000 0.714 227 K HN 0.528 nan 8.250 nan 0.000 0.452 228 S N 0.896 116.579 115.700 -0.027 0.000 2.500 228 S HA -0.018 4.452 4.470 0.000 0.000 0.239 228 S C 1.579 176.165 174.600 -0.023 0.000 0.989 228 S CA 0.657 58.847 58.200 -0.016 0.000 0.951 228 S CB -0.079 63.129 63.200 0.013 0.000 0.759 228 S HN 0.240 nan 8.310 nan 0.000 0.523 229 L N -0.047 121.155 121.223 -0.034 0.000 2.728 229 L HA 0.271 4.611 4.340 0.000 0.000 0.238 229 L C 1.914 178.738 176.870 -0.076 0.000 1.143 229 L CA -0.088 54.722 54.840 -0.050 0.000 0.937 229 L CB -0.161 41.887 42.059 -0.018 0.000 1.225 229 L HN 0.242 nan 8.230 nan 0.000 0.507 230 G N 0.793 109.543 108.800 -0.084 0.000 3.028 230 G HA2 0.109 4.069 3.960 0.000 0.000 0.205 230 G HA3 0.109 4.069 3.960 0.000 0.000 0.205 230 G C 0.810 175.633 174.900 -0.128 0.000 1.182 230 G CA 0.200 45.238 45.100 -0.102 0.000 0.860 230 G HN 0.363 nan 8.290 nan 0.000 0.507 231 A N 0.244 122.979 122.820 -0.141 0.000 2.522 231 A HA 0.313 4.633 4.320 0.000 0.000 0.256 231 A C 1.398 178.932 177.584 -0.084 0.000 1.086 231 A CA 0.000 51.964 52.037 -0.121 0.000 0.763 231 A CB 0.340 19.181 19.000 -0.265 0.000 1.024 231 A HN 0.401 nan 8.150 nan 0.000 0.502 232 K N 0.937 121.311 120.400 -0.043 0.000 2.283 232 K HA -0.032 4.288 4.320 0.000 0.000 0.202 232 K C -0.154 176.448 176.600 0.004 0.000 1.048 232 K CA 1.223 57.494 56.287 -0.026 0.000 0.948 232 K CB 0.057 32.561 32.500 0.007 0.000 0.742 232 K HN 0.708 nan 8.250 nan 0.000 0.458 233 T N 0.491 115.076 114.554 0.052 0.000 2.928 233 T HA 0.171 4.521 4.350 0.000 0.000 0.296 233 T C -0.957 173.804 174.700 0.103 0.000 1.000 233 T CA -0.610 61.540 62.100 0.083 0.000 0.989 233 T CB 2.473 71.415 68.868 0.123 0.000 1.005 233 T HN -0.172 nan 8.240 nan 0.000 0.442 234 V N 3.020 122.979 119.914 0.075 0.000 2.924 234 V HA 0.650 4.770 4.120 0.000 0.000 0.305 234 V C 0.704 176.895 176.094 0.161 0.000 1.073 234 V CA -0.350 61.977 62.300 0.045 0.000 1.098 234 V CB 0.682 32.568 31.823 0.106 0.000 1.000 234 V HN 1.119 nan 8.190 nan 0.000 0.484 235 A N 5.057 128.006 122.820 0.216 0.000 2.498 235 A HA 0.534 4.854 4.320 0.000 0.000 0.239 235 A C 1.488 179.182 177.584 0.183 0.000 1.068 235 A CA 0.434 52.682 52.037 0.353 0.000 0.766 235 A CB 0.273 19.587 19.000 0.523 0.000 1.003 235 A HN 1.762 nan 8.150 nan 0.000 0.497 236 A N 1.972 124.904 122.820 0.186 0.000 1.908 236 A HA -0.189 4.131 4.320 0.000 0.000 0.218 236 A C 2.136 179.755 177.584 0.059 0.000 1.181 236 A CA 2.198 54.309 52.037 0.123 0.000 0.627 236 A CB -0.463 18.613 19.000 0.127 0.000 0.818 236 A HN 0.935 nan 8.150 nan 0.000 0.445 237 R N 0.148 120.658 120.500 0.017 0.000 2.127 237 R HA -0.088 4.252 4.340 0.000 0.000 0.238 237 R C 2.086 178.252 176.300 -0.223 0.000 1.134 237 R CA 1.846 57.830 56.100 -0.194 0.000 0.975 237 R CB -0.784 29.101 30.300 -0.691 0.000 0.865 237 R HN 0.438 nan 8.270 nan 0.000 0.447 238 A N 0.294 123.004 122.820 -0.183 0.000 1.877 238 A HA -0.141 4.179 4.320 0.000 0.000 0.216 238 A C 2.021 179.629 177.584 0.039 0.000 1.186 238 A CA 1.510 53.414 52.037 -0.221 0.000 0.620 238 A CB -0.754 18.044 19.000 -0.336 0.000 0.822 238 A HN 0.356 nan 8.150 nan 0.000 0.443 239 L N 0.152 121.467 121.223 0.153 0.000 2.083 239 L HA -0.133 4.207 4.340 0.000 0.000 0.209 239 L C 2.291 179.222 176.870 0.102 0.000 1.083 239 L CA 2.544 57.511 54.840 0.212 0.000 0.752 239 L CB -0.599 41.545 42.059 0.141 0.000 0.899 239 L HN 0.645 nan 8.230 nan 0.000 0.433 240 E N -1.469 118.754 120.200 0.037 0.000 2.150 240 E HA -0.228 4.122 4.350 0.000 0.000 0.193 240 E C 2.161 178.754 176.600 -0.011 0.000 0.985 240 E CA 1.298 57.701 56.400 0.006 0.000 0.814 240 E CB -0.158 29.532 29.700 -0.016 0.000 0.752 240 E HN 0.606 nan 8.360 nan 0.000 0.466 241 C N 1.144 120.422 119.300 -0.037 0.000 2.409 241 C HA -0.082 4.378 4.460 0.000 0.000 0.288 241 C C 2.383 177.374 174.990 0.002 0.000 1.395 241 C CA 0.296 59.284 59.018 -0.049 0.000 1.792 241 C CB -0.886 26.790 27.740 -0.107 0.000 1.847 241 C HN 0.559 nan 8.230 nan 0.000 0.534 242 M N 0.356 119.983 119.600 0.046 0.000 2.358 242 M HA -0.112 4.368 4.480 0.000 0.000 0.264 242 M C 2.045 178.345 176.300 -0.001 0.000 1.064 242 M CA 1.476 56.796 55.300 0.032 0.000 1.093 242 M CB -0.903 31.713 32.600 0.026 0.000 1.401 242 M HN 0.469 nan 8.290 nan 0.000 0.440 243 Q N -1.195 118.604 119.800 -0.002 0.000 2.376 243 Q HA 0.074 4.415 4.340 0.000 0.000 0.206 243 Q C 2.186 178.182 176.000 -0.007 0.000 0.921 243 Q CA 0.848 56.649 55.803 -0.005 0.000 0.911 243 Q CB -0.533 28.204 28.738 -0.001 0.000 1.032 243 Q HN 0.494 nan 8.270 nan 0.000 0.510 244 V N -1.438 118.467 119.914 -0.016 0.000 3.125 244 V HA 0.170 4.290 4.120 0.000 0.000 0.249 244 V C 0.369 176.447 176.094 -0.027 0.000 1.113 244 V CA 0.474 62.761 62.300 -0.022 0.000 1.106 244 V CB 0.525 32.327 31.823 -0.034 0.000 0.768 244 V HN 0.227 nan 8.190 nan 0.000 0.468 245 C N 0.555 119.839 119.300 -0.027 0.000 2.898 245 C HA 0.595 5.055 4.460 0.000 0.000 0.304 245 C C -0.492 174.475 174.990 -0.039 0.000 1.237 245 C CA -1.097 57.904 59.018 -0.028 0.000 1.529 245 C CB 1.662 29.382 27.740 -0.032 0.000 2.021 245 C HN 0.457 nan 8.230 nan 0.000 0.474 246 K N 2.388 122.759 120.400 -0.050 0.000 2.338 246 K HA 0.558 4.878 4.320 0.000 0.000 0.290 246 K C -1.036 175.447 176.600 -0.194 0.000 1.069 246 K CA 0.422 56.633 56.287 -0.126 0.000 0.941 246 K CB -0.398 32.039 32.500 -0.105 0.000 1.023 246 K HN 0.534 nan 8.250 nan 0.000 0.477 247 I N 5.109 125.550 120.570 -0.215 0.000 2.406 247 I HA 0.224 4.394 4.170 0.000 0.000 0.290 247 I C -0.226 175.744 176.117 -0.244 0.000 0.999 247 I CA -0.942 60.270 61.300 -0.147 0.000 1.124 247 I CB 1.459 39.485 38.000 0.044 0.000 1.289 247 I HN 0.491 nan 8.210 nan 0.000 0.441 248 H N 4.248 123.337 119.070 0.031 0.000 2.597 248 H HA 0.219 4.775 4.556 0.000 0.000 0.303 248 H C -0.235 175.102 175.328 0.014 0.000 1.057 248 H CA -0.281 55.770 56.048 0.004 0.000 1.261 248 H CB 1.856 31.617 29.762 -0.002 0.000 1.397 248 H HN 0.435 nan 8.280 nan 0.000 0.461 249 S N 4.003 119.737 115.700 0.058 0.000 2.465 249 S HA 0.156 4.626 4.470 0.000 0.000 0.279 249 S C -0.171 174.441 174.600 0.020 0.000 1.201 249 S CA -0.597 57.611 58.200 0.012 0.000 1.053 249 S CB 0.207 63.288 63.200 -0.197 0.000 0.953 249 S HN 0.493 nan 8.310 nan 0.000 0.488 250 E N 3.267 123.494 120.200 0.046 0.000 2.248 250 E HA 0.447 4.797 4.350 0.000 0.000 0.267 250 E C -1.150 175.463 176.600 0.022 0.000 0.877 250 E CA -0.655 55.756 56.400 0.018 0.000 0.759 250 E CB 2.046 31.757 29.700 0.019 0.000 1.182 250 E HN 0.415 nan 8.360 nan 0.000 0.418 251 V N 2.443 122.350 119.914 -0.011 0.000 2.495 251 V HA 0.511 4.631 4.120 0.000 0.000 0.298 251 V C 0.074 176.154 176.094 -0.023 0.000 1.031 251 V CA -0.848 61.447 62.300 -0.009 0.000 0.871 251 V CB 1.754 33.534 31.823 -0.071 0.000 0.988 251 V HN 0.522 nan 8.190 nan 0.000 0.432 252 V N 0.977 120.900 119.914 0.014 0.000 3.001 252 V HA 0.731 4.851 4.120 0.000 0.000 0.314 252 V C -0.268 175.854 176.094 0.047 0.000 1.099 252 V CA -0.923 61.387 62.300 0.015 0.000 0.989 252 V CB 2.077 33.914 31.823 0.023 0.000 1.040 252 V HN 0.701 nan 8.190 nan 0.000 0.434 253 E N 1.277 121.503 120.200 0.044 0.000 2.408 253 E HA 0.127 4.477 4.350 0.000 0.000 0.259 253 E C 0.398 177.029 176.600 0.051 0.000 1.110 253 E CA -0.047 56.395 56.400 0.070 0.000 0.929 253 E CB 0.933 30.665 29.700 0.054 0.000 0.971 253 E HN 0.789 nan 8.360 nan 0.000 0.438 254 D N 0.808 121.236 120.400 0.046 0.000 2.149 254 D HA -0.151 4.489 4.640 0.000 0.000 0.198 254 D C 1.831 178.139 176.300 0.013 0.000 0.990 254 D CA 2.064 56.076 54.000 0.020 0.000 0.839 254 D CB -0.261 40.536 40.800 -0.005 0.000 0.948 254 D HN 0.612 nan 8.370 nan 0.000 0.460 255 T N -0.988 113.578 114.554 0.021 0.000 2.759 255 T HA -0.181 4.169 4.350 0.000 0.000 0.269 255 T C 1.786 176.490 174.700 0.006 0.000 1.042 255 T CA 1.262 63.370 62.100 0.014 0.000 1.140 255 T CB -0.375 68.504 68.868 0.018 0.000 0.864 255 T HN 0.234 nan 8.240 nan 0.000 0.455 256 E N 1.425 121.634 120.200 0.014 0.000 2.152 256 E HA 0.122 4.472 4.350 0.000 0.000 0.192 256 E C 2.627 179.240 176.600 0.022 0.000 0.983 256 E CA 0.829 57.239 56.400 0.017 0.000 0.818 256 E CB -0.321 29.394 29.700 0.025 0.000 0.758 256 E HN 0.695 nan 8.360 nan 0.000 0.467 257 A N 0.841 123.675 122.820 0.023 0.000 1.873 257 A HA -0.118 4.202 4.320 0.000 0.000 0.215 257 A C 2.474 180.064 177.584 0.010 0.000 1.186 257 A CA 1.021 53.074 52.037 0.025 0.000 0.616 257 A CB -0.569 18.444 19.000 0.022 0.000 0.823 257 A HN 0.106 nan 8.150 nan 0.000 0.442 258 V N -0.153 119.758 119.914 -0.005 0.000 2.358 258 V HA -0.212 3.908 4.120 0.000 0.000 0.246 258 V C 2.831 178.904 176.094 -0.036 0.000 1.047 258 V CA 2.232 64.522 62.300 -0.018 0.000 1.035 258 V CB -0.863 30.949 31.823 -0.019 0.000 0.658 258 V HN 0.701 nan 8.190 nan 0.000 0.452 259 S N 0.456 116.131 115.700 -0.042 0.000 2.372 259 S HA -0.287 4.184 4.470 0.000 0.000 0.227 259 S C 2.099 176.607 174.600 -0.153 0.000 1.044 259 S CA 2.111 60.261 58.200 -0.084 0.000 1.050 259 S CB -0.402 62.759 63.200 -0.065 0.000 0.901 259 S HN 0.630 nan 8.310 nan 0.000 0.447 260 A N 0.628 123.394 122.820 -0.090 0.000 1.898 260 A HA 0.048 4.368 4.320 0.000 0.000 0.216 260 A C 2.399 179.951 177.584 -0.054 0.000 1.181 260 A CA 1.629 53.621 52.037 -0.074 0.000 0.620 260 A CB -1.051 18.050 19.000 0.169 0.000 0.819 260 A HN 0.479 nan 8.150 nan 0.000 0.442 261 V N 0.083 119.986 119.914 -0.018 0.000 2.287 261 V HA -0.328 3.792 4.120 0.000 0.000 0.248 261 V C 2.796 178.868 176.094 -0.037 0.000 1.053 261 V CA 2.521 64.818 62.300 -0.004 0.000 1.027 261 V CB -0.768 31.052 31.823 -0.004 0.000 0.646 261 V HN 0.740 nan 8.190 nan 0.000 0.447 262 Q N 0.168 119.922 119.800 -0.077 0.000 2.050 262 Q HA -0.234 4.106 4.340 0.000 0.000 0.202 262 Q C 2.207 178.130 176.000 -0.129 0.000 0.980 262 Q CA 2.026 57.776 55.803 -0.088 0.000 0.840 262 Q CB -0.376 28.306 28.738 -0.094 0.000 0.898 262 Q HN 0.719 nan 8.270 nan 0.000 0.424 263 Q N -0.508 119.134 119.800 -0.265 0.000 2.119 263 Q HA -0.087 4.253 4.340 0.000 0.000 0.201 263 Q C 2.002 177.928 176.000 -0.123 0.000 0.972 263 Q CA 1.035 56.618 55.803 -0.366 0.000 0.847 263 Q CB -0.244 27.872 28.738 -1.037 0.000 0.903 263 Q HN 0.372 nan 8.270 nan 0.000 0.433 264 L N 1.053 122.274 121.223 -0.003 0.000 2.131 264 L HA -0.156 4.184 4.340 0.000 0.000 0.210 264 L C 2.173 179.087 176.870 0.075 0.000 1.092 264 L CA 1.092 56.027 54.840 0.159 0.000 0.759 264 L CB -0.349 41.816 42.059 0.176 0.000 0.903 264 L HN 0.308 nan 8.230 nan 0.000 0.435 265 L N 0.089 121.327 121.223 0.026 0.000 2.027 265 L HA -0.185 4.155 4.340 0.000 0.000 0.206 265 L C 2.152 179.035 176.870 0.021 0.000 1.074 265 L CA 1.884 56.736 54.840 0.020 0.000 0.745 265 L CB -0.719 41.341 42.059 0.002 0.000 0.898 265 L HN 0.205 nan 8.230 nan 0.000 0.433 266 D N -0.412 119.991 120.400 0.005 0.000 2.149 266 D HA -0.147 4.493 4.640 0.000 0.000 0.201 266 D C 1.664 177.988 176.300 0.040 0.000 0.972 266 D CA 1.355 55.362 54.000 0.012 0.000 0.835 266 D CB -0.079 40.714 40.800 -0.012 0.000 0.966 266 D HN 0.450 nan 8.370 nan 0.000 0.476 267 D N 0.573 121.009 120.400 0.059 0.000 2.137 267 D HA -0.061 4.579 4.640 0.000 0.000 0.202 267 D C 1.257 177.612 176.300 0.093 0.000 0.970 267 D CA 0.859 54.913 54.000 0.089 0.000 0.837 267 D CB 0.152 41.031 40.800 0.131 0.000 0.981 267 D HN 0.158 nan 8.370 nan 0.000 0.475 268 E N 0.543 120.794 120.200 0.085 0.000 2.624 268 E HA 0.048 4.398 4.350 0.000 0.000 0.210 268 E C -0.162 176.474 176.600 0.059 0.000 0.997 268 E CA -0.167 56.277 56.400 0.073 0.000 0.999 268 E CB 0.294 30.036 29.700 0.069 0.000 1.040 268 E HN 0.342 nan 8.360 nan 0.000 0.469 269 R N 1.407 121.939 120.500 0.053 0.000 3.034 269 R HA -0.217 4.123 4.340 0.000 0.000 0.237 269 R C -0.233 176.089 176.300 0.037 0.000 0.861 269 R CA 0.788 56.912 56.100 0.040 0.000 0.588 269 R CB -2.563 27.759 30.300 0.037 0.000 1.035 269 R HN 0.190 nan 8.270 nan 0.000 0.488 270 M N -0.963 118.661 119.600 0.040 0.000 2.224 270 M HA 0.413 4.893 4.480 0.000 0.000 0.281 270 M C -1.280 175.041 176.300 0.036 0.000 1.025 270 M CA -1.381 53.942 55.300 0.037 0.000 0.954 270 M CB 1.988 34.614 32.600 0.043 0.000 1.639 270 M HN 0.048 nan 8.290 nan 0.000 0.461 271 L N 5.401 126.640 121.223 0.028 0.000 2.278 271 L HA 0.695 5.036 4.340 0.000 0.000 0.287 271 L C -0.592 176.294 176.870 0.026 0.000 1.072 271 L CA -0.157 54.697 54.840 0.023 0.000 0.819 271 L CB 1.203 43.272 42.059 0.016 0.000 1.176 271 L HN 0.696 nan 8.230 nan 0.000 0.435 272 V N 1.593 121.525 119.914 0.030 0.000 3.019 272 V HA 0.637 4.757 4.120 0.000 0.000 0.317 272 V C 0.097 176.206 176.094 0.026 0.000 1.094 272 V CA -1.002 61.318 62.300 0.033 0.000 1.000 272 V CB 1.555 33.406 31.823 0.046 0.000 1.060 272 V HN 0.755 nan 8.190 nan 0.000 0.443 273 E N 2.063 122.279 120.200 0.027 0.000 2.392 273 E HA 0.217 4.567 4.350 0.000 0.000 0.259 273 E C -1.844 174.766 176.600 0.018 0.000 1.108 273 E CA -1.316 55.095 56.400 0.018 0.000 0.916 273 E CB 1.114 30.826 29.700 0.020 0.000 0.989 273 E HN 0.581 nan 8.360 nan 0.000 0.432 274 P HA -0.255 nan 4.420 nan 0.000 0.216 274 P C 0.838 178.147 177.300 0.015 0.000 1.150 274 P CA 1.756 64.858 63.100 0.004 0.000 0.843 274 P CB 0.133 31.825 31.700 -0.013 0.000 0.787 275 A N -1.197 121.633 122.820 0.016 0.000 1.908 275 A HA -0.286 4.034 4.320 0.000 0.000 0.218 275 A C 2.472 180.074 177.584 0.030 0.000 1.181 275 A CA 1.998 54.049 52.037 0.023 0.000 0.627 275 A CB -1.836 17.180 19.000 0.027 0.000 0.818 275 A HN 0.329 nan 8.150 nan 0.000 0.445 276 C N -0.754 118.569 119.300 0.039 0.000 2.450 276 C HA 0.167 4.627 4.460 0.000 0.000 0.279 276 C C 2.866 177.881 174.990 0.043 0.000 1.335 276 C CA 0.781 59.824 59.018 0.042 0.000 1.749 276 C CB -1.582 26.189 27.740 0.053 0.000 1.963 276 C HN 0.619 nan 8.230 nan 0.000 0.501 277 G N 0.121 108.947 108.800 0.044 0.000 2.448 277 G HA2 -0.017 3.943 3.960 0.000 0.000 0.219 277 G HA3 -0.017 3.943 3.960 0.000 0.000 0.219 277 G C 1.924 176.860 174.900 0.059 0.000 1.127 277 G CA 0.976 46.111 45.100 0.058 0.000 0.766 277 G HN 0.697 nan 8.290 nan 0.000 0.552 278 A N 1.148 123.993 122.820 0.041 0.000 1.933 278 A HA 0.264 4.584 4.320 0.000 0.000 0.218 278 A C 2.799 180.403 177.584 0.034 0.000 1.175 278 A CA 2.166 54.226 52.037 0.038 0.000 0.628 278 A CB -0.693 18.327 19.000 0.033 0.000 0.814 278 A HN 0.700 nan 8.150 nan 0.000 0.444 279 A N -0.293 122.542 122.820 0.024 0.000 1.855 279 A HA -0.014 4.306 4.320 0.000 0.000 0.215 279 A C 2.081 179.672 177.584 0.011 0.000 1.191 279 A CA 1.480 53.522 52.037 0.008 0.000 0.613 279 A CB -0.634 18.361 19.000 -0.008 0.000 0.829 279 A HN 0.449 nan 8.150 nan 0.000 0.442 280 L N -0.491 120.754 121.223 0.036 0.000 2.362 280 L HA -0.111 4.229 4.340 0.000 0.000 0.219 280 L C 2.816 179.730 176.870 0.073 0.000 1.134 280 L CA 0.646 55.509 54.840 0.038 0.000 0.807 280 L CB -0.314 41.827 42.059 0.137 0.000 0.927 280 L HN 0.429 nan 8.230 nan 0.000 0.447 281 A N -0.040 122.838 122.820 0.095 0.000 2.067 281 A HA -0.101 4.219 4.320 0.000 0.000 0.219 281 A C 2.542 180.151 177.584 0.042 0.000 1.158 281 A CA 1.358 53.456 52.037 0.102 0.000 0.661 281 A CB -0.473 18.569 19.000 0.070 0.000 0.801 281 A HN 0.387 nan 8.150 nan 0.000 0.452 282 A N 0.179 123.001 122.820 0.003 0.000 1.933 282 A HA -0.059 4.261 4.320 0.000 0.000 0.218 282 A C 1.971 179.521 177.584 -0.057 0.000 1.175 282 A CA 1.677 53.699 52.037 -0.024 0.000 0.628 282 A CB -0.365 18.618 19.000 -0.028 0.000 0.814 282 A HN 0.426 nan 8.150 nan 0.000 0.444 283 I N -1.900 118.602 120.570 -0.114 0.000 2.272 283 I HA -0.114 4.056 4.170 0.000 0.000 0.235 283 I C 2.367 178.397 176.117 -0.145 0.000 1.071 283 I CA 1.025 62.205 61.300 -0.200 0.000 1.374 283 I CB -1.953 35.806 38.000 -0.401 0.000 1.121 283 I HN 0.418 nan 8.210 nan 0.000 0.420 284 Y N 1.385 121.661 120.300 -0.039 0.000 2.228 284 Y HA -0.217 4.333 4.550 0.000 0.000 0.285 284 Y C 2.571 178.449 175.900 -0.037 0.000 1.178 284 Y CA 1.300 59.375 58.100 -0.041 0.000 1.202 284 Y CB -0.337 38.102 38.460 -0.035 0.000 0.974 284 Y HN 0.149 nan 8.280 nan 0.000 0.527 285 S N -1.181 114.587 115.700 0.113 0.000 2.605 285 S HA 0.199 4.669 4.470 0.000 0.000 0.217 285 S C 1.557 176.166 174.600 0.015 0.000 0.958 285 S CA 0.589 58.822 58.200 0.055 0.000 0.919 285 S CB 0.066 63.291 63.200 0.041 0.000 0.780 285 S HN 0.703 nan 8.310 nan 0.000 0.507 286 G N 1.390 110.190 108.800 0.000 0.000 2.162 286 G HA2 -0.247 3.713 3.960 0.000 0.000 0.260 286 G HA3 -0.247 3.713 3.960 0.000 0.000 0.260 286 G C 0.790 175.669 174.900 -0.036 0.000 0.976 286 G CA 0.327 45.413 45.100 -0.023 0.000 0.655 286 G HN 0.424 nan 8.290 nan 0.000 0.533 287 L N -0.734 120.468 121.223 -0.035 0.000 2.013 287 L HA -0.073 4.268 4.340 0.000 0.000 0.212 287 L C 3.032 179.863 176.870 -0.066 0.000 1.073 287 L CA 2.364 57.176 54.840 -0.046 0.000 0.753 287 L CB -1.118 40.919 42.059 -0.037 0.000 0.890 287 L HN 0.386 nan 8.230 nan 0.000 0.432 288 L N -0.599 120.585 121.223 -0.066 0.000 2.079 288 L HA -0.190 4.150 4.340 0.000 0.000 0.210 288 L C 2.831 179.658 176.870 -0.073 0.000 1.081 288 L CA 1.558 56.354 54.840 -0.074 0.000 0.752 288 L CB -0.664 41.353 42.059 -0.070 0.000 0.896 288 L HN 0.187 nan 8.230 nan 0.000 0.433 289 R N -1.054 119.408 120.500 -0.063 0.000 2.066 289 R HA -0.125 4.215 4.340 0.000 0.000 0.232 289 R C 2.401 178.667 176.300 -0.057 0.000 1.131 289 R CA 1.217 57.283 56.100 -0.056 0.000 0.955 289 R CB -0.349 29.922 30.300 -0.047 0.000 0.851 289 R HN 0.324 nan 8.270 nan 0.000 0.432 290 R N 0.822 121.286 120.500 -0.059 0.000 2.083 290 R HA -0.100 4.240 4.340 0.000 0.000 0.237 290 R C 2.426 178.679 176.300 -0.079 0.000 1.137 290 R CA 1.316 57.380 56.100 -0.060 0.000 0.951 290 R CB -0.352 29.915 30.300 -0.056 0.000 0.851 290 R HN 0.178 nan 8.270 nan 0.000 0.434 291 L N 0.428 121.587 121.223 -0.107 0.000 2.079 291 L HA -0.227 4.113 4.340 0.000 0.000 0.210 291 L C 2.689 179.485 176.870 -0.123 0.000 1.081 291 L CA 1.470 56.216 54.840 -0.158 0.000 0.752 291 L CB -0.436 41.479 42.059 -0.240 0.000 0.896 291 L HN 0.368 nan 8.230 nan 0.000 0.433 292 Q N -0.519 119.226 119.800 -0.092 0.000 2.079 292 Q HA -0.173 4.167 4.340 0.000 0.000 0.200 292 Q C 2.449 178.416 176.000 -0.055 0.000 0.974 292 Q CA 1.528 57.291 55.803 -0.067 0.000 0.840 292 Q CB -0.134 28.571 28.738 -0.055 0.000 0.898 292 Q HN 0.568 nan 8.270 nan 0.000 0.430 293 A N 1.333 124.122 122.820 -0.053 0.000 1.877 293 A HA -0.217 4.103 4.320 0.000 0.000 0.216 293 A C 1.713 179.272 177.584 -0.042 0.000 1.186 293 A CA 1.488 53.499 52.037 -0.042 0.000 0.620 293 A CB -0.491 18.485 19.000 -0.040 0.000 0.822 293 A HN 0.340 nan 8.150 nan 0.000 0.443 294 E N -1.548 118.622 120.200 -0.051 0.000 2.401 294 E HA 0.089 4.439 4.350 0.000 0.000 0.199 294 E C 1.240 177.815 176.600 -0.040 0.000 1.023 294 E CA 0.411 56.784 56.400 -0.046 0.000 0.859 294 E CB -0.250 29.416 29.700 -0.057 0.000 0.780 294 E HN 0.828 nan 8.360 nan 0.000 0.523 295 G N 0.354 109.127 108.800 -0.045 0.000 2.176 295 G HA2 -0.313 3.647 3.960 0.000 0.000 0.253 295 G HA3 -0.313 3.647 3.960 0.000 0.000 0.253 295 G C 0.827 175.709 174.900 -0.030 0.000 0.979 295 G CA 0.221 45.301 45.100 -0.033 0.000 0.641 295 G HN 0.394 nan 8.290 nan 0.000 0.530 296 C N 0.763 120.026 119.300 -0.061 0.000 2.536 296 C HA 0.664 5.124 4.460 0.000 0.000 0.285 296 C C 0.841 175.792 174.990 -0.065 0.000 1.371 296 C CA 0.157 59.139 59.018 -0.060 0.000 1.675 296 C CB -1.779 25.837 27.740 -0.206 0.000 1.689 296 C HN 0.452 nan 8.230 nan 0.000 0.589 297 L N 0.935 122.127 121.223 -0.051 0.000 2.545 297 L HA 0.372 4.712 4.340 0.000 0.000 0.258 297 L C -2.421 174.434 176.870 -0.026 0.000 0.942 297 L CA -1.479 53.341 54.840 -0.033 0.000 0.855 297 L CB 2.289 44.309 42.059 -0.065 0.000 1.374 297 L HN -0.205 nan 8.230 nan 0.000 0.411 298 P HA 0.055 nan 4.420 nan 0.000 0.264 298 P C -2.388 174.898 177.300 -0.024 0.000 1.183 298 P CA -0.845 62.244 63.100 -0.020 0.000 0.763 298 P CB 0.356 32.043 31.700 -0.020 0.000 0.807 299 P HA -0.099 nan 4.420 nan 0.000 0.218 299 P C 0.581 177.869 177.300 -0.021 0.000 1.146 299 P CA 1.577 64.663 63.100 -0.022 0.000 0.813 299 P CB 0.241 31.930 31.700 -0.019 0.000 0.778 300 S N -0.831 114.858 115.700 -0.019 0.000 2.594 300 S HA 0.575 5.045 4.470 0.000 0.000 0.296 300 S C -1.503 173.086 174.600 -0.017 0.000 1.124 300 S CA -0.680 57.510 58.200 -0.016 0.000 1.011 300 S CB 0.150 63.342 63.200 -0.013 0.000 1.016 300 S HN -0.255 nan 8.310 nan 0.000 0.485 301 L N 3.902 125.118 121.223 -0.013 0.000 2.356 301 L HA 0.506 4.846 4.340 0.000 0.000 0.277 301 L C 1.497 178.367 176.870 0.001 0.000 0.996 301 L CA -0.398 54.434 54.840 -0.014 0.000 0.822 301 L CB 1.455 43.506 42.059 -0.014 0.000 1.256 301 L HN 0.726 nan 8.230 nan 0.000 0.413 302 T N 0.456 115.004 114.554 -0.011 0.000 2.869 302 T HA -0.059 4.291 4.350 0.000 0.000 0.270 302 T C 0.585 175.325 174.700 0.067 0.000 1.082 302 T CA 1.615 63.720 62.100 0.007 0.000 1.123 302 T CB -0.048 68.797 68.868 -0.037 0.000 0.856 302 T HN 0.879 nan 8.240 nan 0.000 0.499 303 S N -1.955 113.780 115.700 0.060 0.000 2.701 303 S HA 0.422 4.892 4.470 0.000 0.000 0.267 303 S C -1.559 173.096 174.600 0.090 0.000 1.034 303 S CA -0.564 57.731 58.200 0.159 0.000 0.867 303 S CB 1.280 64.659 63.200 0.299 0.000 1.123 303 S HN 0.430 nan 8.310 nan 0.000 0.470 304 V N 0.895 120.899 119.914 0.149 0.000 2.668 304 V HA 0.749 4.869 4.120 0.000 0.000 0.304 304 V C -1.410 174.767 176.094 0.138 0.000 1.071 304 V CA -0.445 61.904 62.300 0.081 0.000 0.894 304 V CB 1.600 33.440 31.823 0.029 0.000 1.008 304 V HN 1.116 nan 8.190 nan 0.000 0.425 305 V N 7.247 127.215 119.914 0.090 0.000 2.370 305 V HA 0.486 4.606 4.120 0.000 0.000 0.279 305 V C -0.087 176.041 176.094 0.057 0.000 1.029 305 V CA -0.446 61.919 62.300 0.107 0.000 0.870 305 V CB 1.644 33.514 31.823 0.077 0.000 0.984 305 V HN 0.688 nan 8.190 nan 0.000 0.451 306 V N 6.640 126.585 119.914 0.052 0.000 2.347 306 V HA 0.411 4.531 4.120 0.000 0.000 0.280 306 V C 0.184 176.284 176.094 0.010 0.000 1.021 306 V CA -0.457 61.850 62.300 0.011 0.000 0.847 306 V CB 1.598 33.414 31.823 -0.012 0.000 0.990 306 V HN 0.669 nan 8.190 nan 0.000 0.444 307 I N 5.351 125.908 120.570 -0.023 0.000 2.421 307 I HA 0.102 4.272 4.170 0.000 0.000 0.291 307 I C 0.132 176.229 176.117 -0.033 0.000 1.089 307 I CA -0.036 61.237 61.300 -0.045 0.000 1.354 307 I CB 1.144 39.065 38.000 -0.132 0.000 1.413 307 I HN 0.330 nan 8.210 nan 0.000 0.513 308 V N 7.046 126.966 119.914 0.009 0.000 2.223 308 V HA -0.040 4.080 4.120 0.000 0.000 0.249 308 V C 1.323 177.453 176.094 0.061 0.000 1.233 308 V CA -0.411 61.908 62.300 0.032 0.000 1.131 308 V CB -0.173 31.678 31.823 0.047 0.000 1.298 308 V HN 1.064 nan 8.190 nan 0.000 0.498 309 C N 1.620 120.956 119.300 0.061 0.000 2.403 309 C HA 0.111 4.571 4.460 0.000 0.000 0.279 309 C C 2.094 177.210 174.990 0.210 0.000 1.269 309 C CA 0.393 59.537 59.018 0.211 0.000 1.774 309 C CB -1.621 26.247 27.740 0.213 0.000 1.993 309 C HN 1.175 nan 8.230 nan 0.000 0.496 310 G N 0.964 109.834 108.800 0.117 0.000 2.779 310 G HA2 0.315 4.275 3.960 0.000 0.000 0.284 310 G HA3 0.315 4.275 3.960 0.000 0.000 0.284 310 G C 0.626 175.564 174.900 0.063 0.000 1.326 310 G CA 0.990 46.138 45.100 0.080 0.000 0.983 310 G HN 2.799 nan 8.290 nan 0.000 0.555 311 G N -1.182 107.644 108.800 0.043 0.000 2.650 311 G HA2 0.195 4.155 3.960 0.000 0.000 0.686 311 G HA3 0.195 4.155 3.960 0.000 0.000 0.686 311 G C 0.149 175.053 174.900 0.006 0.000 1.205 311 G CA 0.703 45.814 45.100 0.018 0.000 0.781 311 G HN 1.234 nan 8.290 nan 0.000 0.648 312 N N 0.043 118.740 118.700 -0.005 0.000 2.387 312 N HA -0.050 4.690 4.740 0.000 0.000 0.176 312 N C 1.210 176.719 175.510 -0.000 0.000 1.022 312 N CA 0.440 53.487 53.050 -0.005 0.000 0.883 312 N CB 0.078 38.559 38.487 -0.011 0.000 1.019 312 N HN 0.522 nan 8.380 nan 0.000 0.435 313 N N 1.440 120.140 118.700 -0.000 0.000 2.892 313 N HA 0.099 4.839 4.740 0.000 0.000 0.300 313 N C -1.228 174.282 175.510 -0.000 0.000 1.211 313 N CA 0.153 53.203 53.050 -0.000 0.000 1.158 313 N CB -0.552 37.933 38.487 -0.003 0.000 1.455 313 N HN 0.145 nan 8.380 nan 0.000 0.524 314 I N 1.225 121.796 120.570 0.002 0.000 2.793 314 I HA 0.410 4.580 4.170 0.000 0.000 0.295 314 I C -1.960 174.159 176.117 0.004 0.000 1.610 314 I CA -0.436 60.865 61.300 0.002 0.000 0.986 314 I CB 1.506 39.509 38.000 0.004 0.000 1.402 314 I HN 0.553 nan 8.210 nan 0.000 0.500 315 N N 2.451 121.153 118.700 0.003 0.000 3.227 315 N HA 0.377 5.117 4.740 0.000 0.000 0.241 315 N C -0.248 175.265 175.510 0.004 0.000 1.480 315 N CA -0.215 52.838 53.050 0.005 0.000 0.886 315 N CB 0.518 39.008 38.487 0.005 0.000 1.406 315 N HN 0.250 nan 8.380 nan 0.000 0.514 316 S N 0.147 115.849 115.700 0.004 0.000 2.380 316 S HA -0.273 4.197 4.470 0.000 0.000 0.229 316 S C 1.485 176.087 174.600 0.003 0.000 1.050 316 S CA 1.900 60.102 58.200 0.003 0.000 1.100 316 S CB -0.559 62.644 63.200 0.004 0.000 0.984 316 S HN 0.581 nan 8.310 nan 0.000 0.434 317 R N 0.795 121.298 120.500 0.005 0.000 2.091 317 R HA -0.050 4.290 4.340 0.000 0.000 0.238 317 R C 2.431 178.735 176.300 0.006 0.000 1.136 317 R CA 1.143 57.247 56.100 0.006 0.000 0.959 317 R CB -0.325 29.980 30.300 0.007 0.000 0.856 317 R HN 0.327 nan 8.270 nan 0.000 0.437 318 E N 1.012 121.214 120.200 0.004 0.000 2.077 318 E HA -0.179 4.171 4.350 0.000 0.000 0.193 318 E C 1.968 178.567 176.600 -0.002 0.000 0.989 318 E CA 0.928 57.329 56.400 0.001 0.000 0.800 318 E CB -0.189 29.510 29.700 -0.002 0.000 0.746 318 E HN 0.105 nan 8.360 nan 0.000 0.452 319 L N 1.442 122.663 121.223 -0.002 0.000 2.042 319 L HA -0.200 4.140 4.340 0.000 0.000 0.210 319 L C 2.251 179.120 176.870 -0.002 0.000 1.076 319 L CA 1.752 56.589 54.840 -0.006 0.000 0.749 319 L CB -0.591 41.464 42.059 -0.006 0.000 0.893 319 L HN 0.040 nan 8.230 nan 0.000 0.432 320 Q N -0.318 119.483 119.800 0.003 0.000 2.050 320 Q HA -0.161 4.179 4.340 0.000 0.000 0.202 320 Q C 2.292 178.302 176.000 0.018 0.000 0.980 320 Q CA 1.908 57.715 55.803 0.008 0.000 0.840 320 Q CB -0.606 28.137 28.738 0.008 0.000 0.898 320 Q HN 0.664 nan 8.270 nan 0.000 0.424 321 A N 0.800 123.632 122.820 0.020 0.000 1.865 321 A HA -0.195 4.125 4.320 0.000 0.000 0.217 321 A C 2.307 179.921 177.584 0.051 0.000 1.191 321 A CA 1.555 53.615 52.037 0.037 0.000 0.623 321 A CB -0.917 18.101 19.000 0.029 0.000 0.826 321 A HN 0.371 nan 8.150 nan 0.000 0.444 322 L N -0.835 120.395 121.223 0.012 0.000 2.012 322 L HA -0.247 4.093 4.340 0.000 0.000 0.210 322 L C 2.627 179.512 176.870 0.026 0.000 1.073 322 L CA 2.052 56.884 54.840 -0.013 0.000 0.748 322 L CB -0.543 41.492 42.059 -0.040 0.000 0.891 322 L HN 0.357 nan 8.230 nan 0.000 0.431 323 K N -0.780 119.632 120.400 0.019 0.000 2.097 323 K HA -0.136 4.184 4.320 0.000 0.000 0.206 323 K C 2.121 178.745 176.600 0.040 0.000 1.049 323 K CA 1.741 58.041 56.287 0.020 0.000 0.933 323 K CB -0.280 32.222 32.500 0.004 0.000 0.717 323 K HN 0.270 nan 8.250 nan 0.000 0.442 324 T N 0.029 114.613 114.554 0.051 0.000 2.732 324 T HA -0.162 4.188 4.350 0.000 0.000 0.261 324 T C 1.646 176.396 174.700 0.084 0.000 1.040 324 T CA 1.078 63.208 62.100 0.051 0.000 1.145 324 T CB -0.344 68.549 68.868 0.042 0.000 0.866 324 T HN 0.326 nan 8.240 nan 0.000 0.427 325 H N 0.628 119.696 119.070 -0.004 0.000 2.492 325 H HA -0.058 4.498 4.556 0.000 0.000 0.296 325 H C 0.975 176.301 175.328 -0.004 0.000 1.095 325 H CA 1.057 57.103 56.048 -0.003 0.000 1.281 325 H CB -0.138 29.623 29.762 -0.003 0.000 1.374 325 H HN 0.201 nan 8.280 nan 0.000 0.545 326 L N -0.155 121.193 121.223 0.209 0.000 2.910 326 L HA 0.280 4.620 4.340 0.000 0.000 0.252 326 L C 1.026 177.932 176.870 0.060 0.000 1.195 326 L CA 0.680 55.603 54.840 0.139 0.000 1.003 326 L CB 0.214 42.332 42.059 0.099 0.000 1.328 326 L HN 0.356 nan 8.230 nan 0.000 0.540 327 G N 0.726 109.551 108.800 0.041 0.000 2.387 327 G HA2 -0.239 3.721 3.960 0.000 0.000 0.270 327 G HA3 -0.239 3.721 3.960 0.000 0.000 0.270 327 G C -0.020 174.887 174.900 0.012 0.000 0.957 327 G CA 0.256 45.367 45.100 0.018 0.000 1.352 327 G HN 0.402 nan 8.290 nan 0.000 0.457 328 Q N 0.000 119.806 119.800 0.009 0.000 2.315 328 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 328 Q CA 0.000 55.802 55.803 -0.001 0.000 1.022 328 Q CB 0.000 28.735 28.738 -0.005 0.000 1.108 328 Q HN 0.000 nan 8.270 nan 0.000 0.481