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 1p7g_1_N DATA FIRST_RESID 12 DATA SEQUENCE SVTTKRYTLP PLPYAYNALE PYISAEIXQL HHQKHHQGYV NGANAALEKL DATA SEQUENCE EKFRKGEAQI DIRAVLRDLS FHLNGHILHS IFWPNXAPPG KGGGKPGGKI DATA SEQUENCE ADLINKFFGS FEKFKEEFSQ AAKNVEGVGW AILVYEPLEE QLLILQIEKH DATA SEQUENCE NLXHAADAQV LLALDVWEHA YYLQYKNDRG SYVDNWWNVV NWDDVERRLQ DATA SEQUENCE KALNGQIALK L 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 12 S HA 0.000 nan 4.470 nan 0.000 0.327 12 S C 0.000 174.589 174.600 -0.018 0.000 1.055 12 S CA 0.000 58.190 58.200 -0.016 0.000 1.107 12 S CB 0.000 63.188 63.200 -0.019 0.000 0.593 13 V N 2.955 122.858 119.914 -0.019 0.000 2.326 13 V HA 0.636 4.752 4.120 -0.006 0.000 0.281 13 V C -0.319 175.770 176.094 -0.007 0.000 1.015 13 V CA 0.028 62.318 62.300 -0.017 0.000 0.823 13 V CB 1.124 32.929 31.823 -0.030 0.000 1.009 13 V HN 0.459 nan 8.190 nan 0.000 0.436 14 T N 3.411 117.964 114.554 -0.002 0.000 2.895 14 T HA 0.601 4.947 4.350 -0.006 0.000 0.283 14 T C -0.134 174.571 174.700 0.008 0.000 1.014 14 T CA -0.321 61.778 62.100 -0.000 0.000 1.037 14 T CB 1.645 70.510 68.868 -0.005 0.000 1.006 14 T HN 0.614 nan 8.240 nan 0.000 0.468 15 T N 3.925 118.483 114.554 0.006 0.000 2.937 15 T HA 0.341 4.687 4.350 -0.006 0.000 0.297 15 T C -0.646 174.046 174.700 -0.015 0.000 0.991 15 T CA -0.987 61.122 62.100 0.015 0.000 0.990 15 T CB 1.057 69.948 68.868 0.038 0.000 0.991 15 T HN 0.264 nan 8.240 nan 0.000 0.440 16 K N 3.089 123.464 120.400 -0.042 0.000 2.270 16 K HA 0.470 4.786 4.320 -0.006 0.000 0.276 16 K C 0.262 176.742 176.600 -0.201 0.000 1.023 16 K CA -0.677 55.533 56.287 -0.127 0.000 0.955 16 K CB 0.838 33.237 32.500 -0.169 0.000 0.975 16 K HN 0.360 nan 8.250 nan 0.000 0.471 17 R N 1.539 121.900 120.500 -0.230 0.000 2.758 17 R HA 0.410 4.746 4.340 -0.006 0.000 0.265 17 R C -0.257 175.799 176.300 -0.406 0.000 1.016 17 R CA -0.806 55.172 56.100 -0.202 0.000 1.040 17 R CB 0.606 30.866 30.300 -0.066 0.000 1.152 17 R HN 0.474 nan 8.270 nan 0.000 0.503 18 Y N -0.675 119.614 120.300 -0.018 0.000 2.496 18 Y HA 0.429 4.975 4.550 -0.007 0.000 0.331 18 Y C 0.903 176.737 175.900 -0.109 0.000 1.140 18 Y CA -0.359 57.711 58.100 -0.049 0.000 1.166 18 Y CB 1.840 40.212 38.460 -0.147 0.000 1.249 18 Y HN 0.576 nan 8.280 nan 0.000 0.479 19 T N -0.701 113.880 114.554 0.046 0.000 2.903 19 T HA 0.493 4.840 4.350 -0.006 0.000 0.299 19 T C -1.375 173.325 174.700 0.000 0.000 1.093 19 T CA -0.968 61.128 62.100 -0.008 0.000 1.002 19 T CB 1.386 70.265 68.868 0.019 0.000 1.127 19 T HN 0.504 nan 8.240 nan 0.000 0.488 20 L N 3.996 125.170 121.223 -0.082 0.000 2.410 20 L HA 0.473 4.810 4.340 -0.006 0.000 0.273 20 L C -2.142 174.747 176.870 0.032 0.000 1.144 20 L CA -1.325 53.427 54.840 -0.147 0.000 0.863 20 L CB 0.049 41.932 42.059 -0.294 0.000 1.140 20 L HN 0.546 nan 8.230 nan 0.000 0.463 21 P HA 0.399 nan 4.420 nan 0.000 0.282 21 P C -2.813 174.632 177.300 0.241 0.000 1.249 21 P CA -1.763 61.472 63.100 0.224 0.000 0.806 21 P CB 0.574 32.464 31.700 0.317 0.000 0.984 22 P HA 0.202 nan 4.420 nan 0.000 0.274 22 P C 0.144 177.342 177.300 -0.170 0.000 1.231 22 P CA -0.180 62.934 63.100 0.023 0.000 0.790 22 P CB 0.465 32.145 31.700 -0.033 0.000 0.951 23 L N 4.126 125.048 121.223 -0.500 0.000 2.467 23 L HA 0.082 4.418 4.340 -0.006 0.000 0.270 23 L C -1.088 175.430 176.870 -0.588 0.000 1.205 23 L CA -1.131 53.271 54.840 -0.729 0.000 0.828 23 L CB 0.054 41.548 42.059 -0.942 0.000 1.101 23 L HN 0.376 nan 8.230 nan 0.000 0.479 24 P HA 0.018 nan 4.420 nan 0.000 0.241 24 P C -1.295 175.715 177.300 -0.484 0.000 1.191 24 P CA 0.762 63.530 63.100 -0.554 0.000 0.771 24 P CB 0.221 31.653 31.700 -0.446 0.000 0.929 25 Y N -3.354 116.870 120.300 -0.127 0.000 2.705 25 Y HA 0.755 5.301 4.550 -0.008 0.000 0.332 25 Y C -0.272 175.514 175.900 -0.189 0.000 1.221 25 Y CA -3.159 54.872 58.100 -0.117 0.000 1.059 25 Y CB -0.029 38.394 38.460 -0.061 0.000 1.298 25 Y HN -0.235 nan 8.280 nan 0.000 0.459 26 A N 0.112 122.990 122.820 0.097 0.000 2.406 26 A HA 0.296 4.612 4.320 -0.006 0.000 0.243 26 A C 0.056 177.683 177.584 0.070 0.000 1.082 26 A CA -0.252 51.756 52.037 -0.048 0.000 0.786 26 A CB -0.309 18.682 19.000 -0.015 0.000 1.029 26 A HN 0.782 nan 8.150 nan 0.000 0.495 27 Y N 0.868 121.200 120.300 0.053 0.000 2.256 27 Y HA -0.174 4.375 4.550 -0.002 0.000 0.288 27 Y C 2.149 178.089 175.900 0.066 0.000 1.155 27 Y CA 1.949 60.081 58.100 0.054 0.000 1.203 27 Y CB -0.330 38.150 38.460 0.034 0.000 0.980 27 Y HN 0.812 nan 8.280 nan 0.000 0.530 28 N N -0.046 118.772 118.700 0.197 0.000 2.276 28 N HA 0.165 4.901 4.740 -0.006 0.000 0.212 28 N C 1.091 176.637 175.510 0.061 0.000 1.127 28 N CA 0.668 53.789 53.050 0.118 0.000 0.834 28 N CB -0.222 38.319 38.487 0.089 0.000 1.014 28 N HN 0.173 nan 8.380 nan 0.000 0.491 29 A N -0.072 122.775 122.820 0.045 0.000 2.167 29 A HA 0.159 4.476 4.320 -0.006 0.000 0.214 29 A C 1.341 178.864 177.584 -0.102 0.000 1.151 29 A CA 0.421 52.438 52.037 -0.034 0.000 0.735 29 A CB -0.076 18.904 19.000 -0.035 0.000 0.802 29 A HN 0.215 nan 8.150 nan 0.000 0.467 30 L N 0.323 121.502 121.223 -0.073 0.000 2.769 30 L HA 0.240 4.576 4.340 -0.006 0.000 0.240 30 L C 0.326 177.250 176.870 0.090 0.000 1.163 30 L CA 0.149 54.983 54.840 -0.010 0.000 0.962 30 L CB -0.155 41.895 42.059 -0.015 0.000 1.258 30 L HN 0.299 nan 8.230 nan 0.000 0.513 31 E N 1.504 121.710 120.200 0.011 0.000 2.374 31 E HA 0.136 4.482 4.350 -0.006 0.000 0.260 31 E C -1.446 174.989 176.600 -0.276 0.000 1.101 31 E CA -1.459 54.897 56.400 -0.074 0.000 0.907 31 E CB 0.506 30.182 29.700 -0.040 0.000 1.014 31 E HN -0.028 nan 8.360 nan 0.000 0.427 32 P HA -0.025 nan 4.420 nan 0.000 0.255 32 P C -0.109 176.998 177.300 -0.322 0.000 1.357 32 P CA 0.554 63.431 63.100 -0.371 0.000 0.839 32 P CB 0.066 31.565 31.700 -0.334 0.000 1.356 33 Y N 0.703 121.095 120.300 0.153 0.000 2.231 33 Y HA 0.172 4.718 4.550 -0.007 0.000 0.294 33 Y C 1.621 177.757 175.900 0.394 0.000 1.120 33 Y CA 0.493 58.748 58.100 0.259 0.000 1.141 33 Y CB -0.179 38.387 38.460 0.177 0.000 1.022 33 Y HN -0.141 nan 8.280 nan 0.000 0.523 34 I N 0.417 121.240 120.570 0.421 0.000 2.497 34 I HA 0.203 4.369 4.170 -0.006 0.000 0.284 34 I C -0.226 176.057 176.117 0.277 0.000 1.060 34 I CA -1.017 60.551 61.300 0.447 0.000 1.071 34 I CB 1.546 39.856 38.000 0.517 0.000 1.216 34 I HN -0.078 nan 8.210 nan 0.000 0.442 35 S N 4.295 120.128 115.700 0.221 0.000 2.566 35 S HA 0.194 4.660 4.470 -0.006 0.000 0.280 35 S C 1.400 176.093 174.600 0.155 0.000 1.343 35 S CA 0.144 58.428 58.200 0.140 0.000 1.036 35 S CB 1.494 64.751 63.200 0.096 0.000 0.866 35 S HN 0.758 nan 8.310 nan 0.000 0.526 36 A N 1.524 124.415 122.820 0.119 0.000 1.940 36 A HA -0.130 4.186 4.320 -0.006 0.000 0.219 36 A C 2.169 179.798 177.584 0.075 0.000 1.176 36 A CA 1.764 53.877 52.037 0.127 0.000 0.631 36 A CB -1.156 17.915 19.000 0.118 0.000 0.814 36 A HN 1.039 nan 8.150 nan 0.000 0.446 37 E N -0.219 120.020 120.200 0.064 0.000 2.077 37 E HA -0.125 4.221 4.350 -0.006 0.000 0.193 37 E C 0.666 177.307 176.600 0.068 0.000 0.989 37 E CA 0.479 56.901 56.400 0.038 0.000 0.800 37 E CB -0.218 29.509 29.700 0.046 0.000 0.746 37 E HN 0.670 nan 8.360 nan 0.000 0.452 41 L N 1.047 122.229 121.223 -0.068 0.000 2.042 41 L HA -0.200 4.136 4.340 -0.006 0.000 0.210 41 L C 2.297 179.267 176.870 0.166 0.000 1.076 41 L CA 2.093 56.936 54.840 0.005 0.000 0.749 41 L CB -0.583 41.510 42.059 0.056 0.000 0.893 41 L HN 0.442 nan 8.230 nan 0.000 0.432 42 H N -1.492 117.739 119.070 0.268 0.000 2.353 42 H HA -0.232 4.321 4.556 -0.006 0.000 0.300 42 H C 2.447 178.078 175.328 0.506 0.000 1.090 42 H CA 1.782 58.129 56.048 0.499 0.000 1.327 42 H CB 0.212 30.404 29.762 0.716 0.000 1.383 42 H HN 0.370 nan 8.280 nan 0.000 0.508 43 H N 0.179 119.445 119.070 0.327 0.000 2.294 43 H HA -0.066 4.486 4.556 -0.007 0.000 0.306 43 H C 2.151 177.530 175.328 0.086 0.000 1.065 43 H CA 1.260 57.416 56.048 0.180 0.000 1.343 43 H CB 0.290 29.952 29.762 -0.167 0.000 1.396 43 H HN 0.469 nan 8.280 nan 0.000 0.506 44 Q N -0.104 119.665 119.800 -0.052 0.000 2.124 44 Q HA -0.109 4.227 4.340 -0.006 0.000 0.202 44 Q C 2.076 177.964 176.000 -0.187 0.000 0.977 44 Q CA 1.192 56.900 55.803 -0.158 0.000 0.850 44 Q CB 0.356 29.034 28.738 -0.100 0.000 0.901 44 Q HN 0.294 nan 8.270 nan 0.000 0.429 45 K N -0.789 119.490 120.400 -0.201 0.000 2.214 45 K HA 0.066 4.382 4.320 -0.006 0.000 0.210 45 K C 1.966 178.318 176.600 -0.414 0.000 1.036 45 K CA 0.771 56.856 56.287 -0.336 0.000 0.958 45 K CB -0.611 31.603 32.500 -0.478 0.000 0.973 45 K HN 0.235 nan 8.250 nan 0.000 0.466 46 H N 0.642 119.562 119.070 -0.250 0.000 2.253 46 H HA -0.113 4.439 4.556 -0.007 0.000 0.299 46 H C 2.258 177.192 175.328 -0.657 0.000 1.064 46 H CA 1.869 57.621 56.048 -0.493 0.000 1.264 46 H CB -0.680 28.786 29.762 -0.493 0.000 1.371 46 H HN 0.458 nan 8.280 nan 0.000 0.493 47 H N 0.483 119.419 119.070 -0.222 0.000 2.353 47 H HA -0.209 4.342 4.556 -0.008 0.000 0.298 47 H C 2.526 177.765 175.328 -0.148 0.000 1.103 47 H CA 1.500 57.467 56.048 -0.135 0.000 1.293 47 H CB 0.335 30.230 29.762 0.222 0.000 1.372 47 H HN 0.188 nan 8.280 nan 0.000 0.501 48 Q N 0.519 120.229 119.800 -0.150 0.000 2.112 48 Q HA -0.101 4.235 4.340 -0.006 0.000 0.206 48 Q C 2.526 178.417 176.000 -0.181 0.000 0.987 48 Q CA 1.935 57.607 55.803 -0.218 0.000 0.858 48 Q CB -0.842 27.756 28.738 -0.233 0.000 0.905 48 Q HN 0.579 nan 8.270 nan 0.000 0.420 49 G N -1.167 107.473 108.800 -0.266 0.000 2.422 49 G HA2 -0.257 3.700 3.960 -0.006 0.000 0.218 49 G HA3 -0.257 3.700 3.960 -0.006 0.000 0.218 49 G C 0.837 175.696 174.900 -0.068 0.000 1.146 49 G CA 1.030 46.000 45.100 -0.216 0.000 0.769 49 G HN 0.429 nan 8.290 nan 0.000 0.547 50 Y N 0.547 120.943 120.300 0.160 0.000 2.242 50 Y HA 0.004 4.552 4.550 -0.004 0.000 0.291 50 Y C 2.924 178.867 175.900 0.072 0.000 1.137 50 Y CA 0.059 58.312 58.100 0.256 0.000 1.181 50 Y CB -0.912 37.633 38.460 0.141 0.000 0.989 50 Y HN 0.054 nan 8.280 nan 0.000 0.527 51 V N 0.419 120.393 119.914 0.101 0.000 2.358 51 V HA -0.254 3.862 4.120 -0.006 0.000 0.246 51 V C 1.983 178.030 176.094 -0.078 0.000 1.047 51 V CA 1.794 64.031 62.300 -0.105 0.000 1.035 51 V CB -0.581 31.104 31.823 -0.231 0.000 0.658 51 V HN 0.386 nan 8.190 nan 0.000 0.452 52 N N 1.244 119.889 118.700 -0.092 0.000 2.069 52 N HA -0.132 4.605 4.740 -0.006 0.000 0.191 52 N C 1.908 177.312 175.510 -0.177 0.000 1.031 52 N CA 1.803 54.787 53.050 -0.110 0.000 0.852 52 N CB -0.820 37.601 38.487 -0.110 0.000 1.018 52 N HN 0.510 nan 8.380 nan 0.000 0.423 53 G N 0.151 108.722 108.800 -0.382 0.000 2.422 53 G HA2 -0.077 3.879 3.960 -0.006 0.000 0.218 53 G HA3 -0.077 3.879 3.960 -0.006 0.000 0.218 53 G C 1.612 176.288 174.900 -0.373 0.000 1.140 53 G CA 0.964 45.551 45.100 -0.855 0.000 0.775 53 G HN 0.451 nan 8.290 nan 0.000 0.545 54 A N 1.238 123.992 122.820 -0.109 0.000 1.930 54 A HA -0.047 4.270 4.320 -0.006 0.000 0.217 54 A C 2.268 179.898 177.584 0.078 0.000 1.175 54 A CA 1.668 53.732 52.037 0.046 0.000 0.627 54 A CB -0.348 18.619 19.000 -0.054 0.000 0.815 54 A HN 0.324 nan 8.150 nan 0.000 0.443 55 N N 0.529 119.263 118.700 0.057 0.000 2.188 55 N HA -0.080 4.656 4.740 -0.006 0.000 0.184 55 N C 1.909 177.445 175.510 0.044 0.000 1.018 55 N CA 1.460 54.557 53.050 0.079 0.000 0.858 55 N CB -0.533 37.980 38.487 0.042 0.000 0.989 55 N HN 0.456 nan 8.380 nan 0.000 0.426 56 A N 1.084 123.904 122.820 -0.001 0.000 1.902 56 A HA 0.014 4.330 4.320 -0.006 0.000 0.217 56 A C 2.374 179.984 177.584 0.043 0.000 1.181 56 A CA 1.927 53.967 52.037 0.006 0.000 0.623 56 A CB -0.782 18.201 19.000 -0.028 0.000 0.818 56 A HN 0.313 nan 8.150 nan 0.000 0.443 57 A N -0.800 122.058 122.820 0.062 0.000 1.898 57 A HA 0.004 4.320 4.320 -0.006 0.000 0.216 57 A C 2.039 179.684 177.584 0.100 0.000 1.181 57 A CA 1.651 53.745 52.037 0.095 0.000 0.620 57 A CB -0.568 18.512 19.000 0.134 0.000 0.819 57 A HN 0.406 nan 8.150 nan 0.000 0.442 58 L N -0.134 121.156 121.223 0.111 0.000 2.079 58 L HA -0.168 4.168 4.340 -0.006 0.000 0.210 58 L C 2.413 179.341 176.870 0.097 0.000 1.081 58 L CA 2.361 57.274 54.840 0.121 0.000 0.752 58 L CB -0.736 41.412 42.059 0.149 0.000 0.896 58 L HN 0.566 nan 8.230 nan 0.000 0.433 59 E N 0.116 120.362 120.200 0.077 0.000 2.038 59 E HA -0.244 4.102 4.350 -0.006 0.000 0.195 59 E C 2.145 178.791 176.600 0.077 0.000 1.000 59 E CA 1.729 58.166 56.400 0.063 0.000 0.803 59 E CB -0.112 29.615 29.700 0.045 0.000 0.750 59 E HN 0.373 nan 8.360 nan 0.000 0.448 60 K N -0.162 120.286 120.400 0.080 0.000 2.113 60 K HA -0.144 4.172 4.320 -0.006 0.000 0.208 60 K C 2.300 178.985 176.600 0.142 0.000 1.047 60 K CA 1.565 57.908 56.287 0.093 0.000 0.928 60 K CB -0.294 32.250 32.500 0.073 0.000 0.716 60 K HN 0.198 nan 8.250 nan 0.000 0.446 61 L N 0.662 121.974 121.223 0.148 0.000 2.141 61 L HA -0.144 4.192 4.340 -0.006 0.000 0.209 61 L C 2.543 179.540 176.870 0.211 0.000 1.094 61 L CA 1.061 56.034 54.840 0.222 0.000 0.763 61 L CB -0.233 41.934 42.059 0.180 0.000 0.908 61 L HN 0.258 nan 8.230 nan 0.000 0.437 62 E N 0.233 120.509 120.200 0.127 0.000 2.072 62 E HA -0.190 4.156 4.350 -0.006 0.000 0.190 62 E C 2.081 178.718 176.600 0.061 0.000 0.982 62 E CA 0.797 57.242 56.400 0.074 0.000 0.803 62 E CB 0.241 29.972 29.700 0.052 0.000 0.755 62 E HN 0.295 nan 8.360 nan 0.000 0.453 63 K N 0.074 120.526 120.400 0.086 0.000 2.147 63 K HA -0.159 4.157 4.320 -0.006 0.000 0.205 63 K C 2.030 178.692 176.600 0.104 0.000 1.049 63 K CA 0.901 57.234 56.287 0.077 0.000 0.936 63 K CB -0.264 32.285 32.500 0.082 0.000 0.722 63 K HN 0.203 nan 8.250 nan 0.000 0.446 64 F N 2.075 122.038 119.950 0.021 0.000 2.128 64 F HA -0.057 4.466 4.527 -0.006 0.000 0.295 64 F C 2.100 177.912 175.800 0.019 0.000 1.100 64 F CA 1.109 59.121 58.000 0.021 0.000 1.260 64 F CB -0.153 38.861 39.000 0.025 0.000 1.009 64 F HN -0.193 nan 8.300 nan 0.000 0.476 65 R N 0.533 120.801 120.500 -0.386 0.000 2.092 65 R HA -0.056 4.280 4.340 -0.006 0.000 0.231 65 R C 1.710 177.843 176.300 -0.277 0.000 1.119 65 R CA 1.335 57.158 56.100 -0.462 0.000 0.970 65 R CB -0.343 29.852 30.300 -0.176 0.000 0.864 65 R HN 0.251 nan 8.270 nan 0.000 0.440 66 K N 0.201 120.513 120.400 -0.146 0.000 2.591 66 K HA 0.052 4.368 4.320 -0.006 0.000 0.197 66 K C 0.718 177.264 176.600 -0.090 0.000 1.026 66 K CA 0.468 56.701 56.287 -0.091 0.000 1.127 66 K CB 0.295 32.771 32.500 -0.040 0.000 0.871 66 K HN 0.373 nan 8.250 nan 0.000 0.507 67 G N 1.890 110.601 108.800 -0.148 0.000 2.200 67 G HA2 -0.328 3.628 3.960 -0.006 0.000 0.267 67 G HA3 -0.328 3.628 3.960 -0.006 0.000 0.267 67 G C 0.451 175.335 174.900 -0.027 0.000 0.993 67 G CA 0.797 45.838 45.100 -0.098 0.000 0.701 67 G HN 0.536 nan 8.290 nan 0.000 0.524 68 E N -0.217 119.977 120.200 -0.009 0.000 2.479 68 E HA 0.519 4.865 4.350 -0.006 0.000 0.193 68 E C 0.826 177.454 176.600 0.047 0.000 1.049 68 E CA 0.557 56.968 56.400 0.018 0.000 0.870 68 E CB 0.390 30.098 29.700 0.013 0.000 0.944 68 E HN 1.015 nan 8.360 nan 0.000 0.492 69 A N 0.759 123.629 122.820 0.084 0.000 2.573 69 A HA 0.250 4.566 4.320 -0.006 0.000 0.299 69 A C -0.839 176.855 177.584 0.183 0.000 1.060 69 A CA -0.980 51.122 52.037 0.108 0.000 0.736 69 A CB 1.079 20.135 19.000 0.094 0.000 1.280 69 A HN -0.125 nan 8.150 nan 0.000 0.401 70 Q N 0.284 120.168 119.800 0.139 0.000 2.697 70 Q HA 0.641 4.977 4.340 -0.006 0.000 0.196 70 Q C -0.124 175.923 176.000 0.079 0.000 1.121 70 Q CA 0.019 55.908 55.803 0.143 0.000 1.151 70 Q CB 0.873 29.656 28.738 0.075 0.000 1.250 70 Q HN 0.914 nan 8.270 nan 0.000 0.658 71 I N -0.464 120.080 120.570 -0.044 0.000 2.908 71 I HA 0.102 4.268 4.170 -0.006 0.000 0.300 71 I C -1.581 174.452 176.117 -0.140 0.000 1.385 71 I CA -0.512 60.717 61.300 -0.119 0.000 1.004 71 I CB 2.524 40.364 38.000 -0.268 0.000 1.309 71 I HN 0.429 nan 8.210 nan 0.000 0.449 72 D N 6.129 126.474 120.400 -0.093 0.000 2.500 72 D HA 0.153 4.789 4.640 -0.006 0.000 0.219 72 D C 0.829 177.074 176.300 -0.091 0.000 1.137 72 D CA -0.231 53.725 54.000 -0.074 0.000 0.946 72 D CB 0.796 41.574 40.800 -0.035 0.000 1.022 72 D HN 0.499 nan 8.370 nan 0.000 0.518 73 I N 3.839 124.324 120.570 -0.141 0.000 2.194 73 I HA -0.210 3.956 4.170 -0.006 0.000 0.246 73 I C 2.294 178.374 176.117 -0.063 0.000 1.093 73 I CA 1.428 62.645 61.300 -0.139 0.000 1.355 73 I CB -0.143 37.749 38.000 -0.179 0.000 1.046 73 I HN 0.381 nan 8.210 nan 0.000 0.413 74 R N 0.252 120.725 120.500 -0.045 0.000 2.073 74 R HA -0.159 4.177 4.340 -0.006 0.000 0.234 74 R C 2.273 178.570 176.300 -0.005 0.000 1.134 74 R CA 1.611 57.700 56.100 -0.019 0.000 0.952 74 R CB -0.467 29.823 30.300 -0.018 0.000 0.850 74 R HN 0.417 nan 8.270 nan 0.000 0.433 75 A N 0.209 123.024 122.820 -0.009 0.000 1.902 75 A HA -0.108 4.208 4.320 -0.006 0.000 0.217 75 A C 2.242 179.842 177.584 0.028 0.000 1.181 75 A CA 1.718 53.759 52.037 0.007 0.000 0.623 75 A CB -0.500 18.501 19.000 0.002 0.000 0.818 75 A HN 0.251 nan 8.150 nan 0.000 0.443 76 V N -0.017 119.909 119.914 0.019 0.000 2.548 76 V HA -0.147 3.969 4.120 -0.006 0.000 0.249 76 V C 2.402 178.535 176.094 0.065 0.000 1.055 76 V CA 1.493 63.821 62.300 0.045 0.000 1.065 76 V CB -0.575 31.263 31.823 0.024 0.000 0.681 76 V HN 0.540 nan 8.190 nan 0.000 0.462 77 L N -0.797 120.451 121.223 0.042 0.000 2.240 77 L HA -0.046 4.291 4.340 -0.006 0.000 0.211 77 L C 2.705 179.619 176.870 0.074 0.000 1.106 77 L CA 1.109 55.983 54.840 0.056 0.000 0.793 77 L CB -0.496 41.583 42.059 0.034 0.000 0.927 77 L HN 0.235 nan 8.230 nan 0.000 0.446 78 R N 0.153 120.692 120.500 0.064 0.000 2.066 78 R HA -0.137 4.199 4.340 -0.006 0.000 0.232 78 R C 1.938 178.310 176.300 0.120 0.000 1.131 78 R CA 1.539 57.683 56.100 0.072 0.000 0.955 78 R CB -0.198 30.124 30.300 0.037 0.000 0.851 78 R HN 0.285 nan 8.270 nan 0.000 0.432 79 D N 0.848 121.327 120.400 0.131 0.000 2.087 79 D HA -0.192 4.444 4.640 -0.006 0.000 0.192 79 D C 1.849 178.330 176.300 0.303 0.000 0.993 79 D CA 0.994 55.130 54.000 0.227 0.000 0.828 79 D CB -0.433 40.508 40.800 0.235 0.000 0.968 79 D HN 0.020 nan 8.370 nan 0.000 0.448 80 L N 0.823 122.177 121.223 0.218 0.000 1.997 80 L HA -0.229 4.107 4.340 -0.006 0.000 0.216 80 L C 2.343 179.310 176.870 0.160 0.000 1.074 80 L CA 2.062 57.014 54.840 0.187 0.000 0.763 80 L CB -1.123 41.013 42.059 0.128 0.000 0.890 80 L HN -0.024 nan 8.230 nan 0.000 0.434 81 S N -1.384 114.400 115.700 0.140 0.000 2.359 81 S HA -0.290 4.176 4.470 -0.006 0.000 0.223 81 S C 2.049 176.731 174.600 0.138 0.000 1.039 81 S CA 1.731 60.001 58.200 0.117 0.000 1.042 81 S CB -0.776 62.494 63.200 0.116 0.000 0.915 81 S HN 0.551 nan 8.310 nan 0.000 0.439 82 F N 1.414 121.379 119.950 0.026 0.000 2.102 82 F HA -0.071 4.451 4.527 -0.008 0.000 0.298 82 F C 2.122 177.902 175.800 -0.032 0.000 1.105 82 F CA 2.383 60.379 58.000 -0.006 0.000 1.239 82 F CB -0.771 38.178 39.000 -0.086 0.000 0.991 82 F HN 0.378 nan 8.300 nan 0.000 0.474 83 H N -0.928 118.238 119.070 0.159 0.000 2.357 83 H HA -0.109 4.442 4.556 -0.008 0.000 0.301 83 H C 1.975 177.251 175.328 -0.085 0.000 1.082 83 H CA 1.548 57.626 56.048 0.050 0.000 1.342 83 H CB -0.328 29.558 29.762 0.205 0.000 1.389 83 H HN 0.302 nan 8.280 nan 0.000 0.511 84 L N 0.839 122.076 121.223 0.023 0.000 2.083 84 L HA -0.155 4.181 4.340 -0.006 0.000 0.209 84 L C 1.380 178.150 176.870 -0.166 0.000 1.083 84 L CA 1.747 56.512 54.840 -0.126 0.000 0.752 84 L CB -0.471 41.507 42.059 -0.136 0.000 0.899 84 L HN 0.182 nan 8.230 nan 0.000 0.433 85 N N -0.915 117.674 118.700 -0.187 0.000 2.270 85 N HA -0.075 4.661 4.740 -0.006 0.000 0.181 85 N C 1.776 176.997 175.510 -0.482 0.000 1.016 85 N CA 0.929 53.823 53.050 -0.260 0.000 0.870 85 N CB -0.336 38.092 38.487 -0.098 0.000 0.979 85 N HN 0.492 nan 8.380 nan 0.000 0.431 86 G N -0.084 108.298 108.800 -0.697 0.000 2.421 86 G HA2 -0.329 3.627 3.960 -0.006 0.000 0.216 86 G HA3 -0.329 3.627 3.960 -0.006 0.000 0.216 86 G C 1.365 176.016 174.900 -0.414 0.000 1.171 86 G CA 1.104 45.436 45.100 -1.280 0.000 0.775 86 G HN 0.368 nan 8.290 nan 0.000 0.543 87 H N 0.912 119.848 119.070 -0.224 0.000 2.321 87 H HA 0.053 4.605 4.556 -0.006 0.000 0.300 87 H C 2.521 177.789 175.328 -0.100 0.000 1.087 87 H CA 1.570 57.618 56.048 0.000 0.000 1.319 87 H CB -0.349 29.441 29.762 0.047 0.000 1.379 87 H HN 0.340 nan 8.280 nan 0.000 0.501 88 I N -0.132 120.234 120.570 -0.339 0.000 2.127 88 I HA -0.291 3.875 4.170 -0.006 0.000 0.241 88 I C 2.475 178.334 176.117 -0.429 0.000 1.075 88 I CA 1.334 62.398 61.300 -0.394 0.000 1.334 88 I CB -0.361 37.443 38.000 -0.327 0.000 1.040 88 I HN 0.224 nan 8.210 nan 0.000 0.405 89 L N -0.368 120.500 121.223 -0.591 0.000 2.083 89 L HA -0.254 4.082 4.340 -0.006 0.000 0.209 89 L C 2.577 179.015 176.870 -0.721 0.000 1.083 89 L CA 1.576 55.891 54.840 -0.874 0.000 0.752 89 L CB -0.877 40.188 42.059 -1.657 0.000 0.899 89 L HN 0.311 nan 8.230 nan 0.000 0.433 90 H N -1.365 117.361 119.070 -0.572 0.000 2.423 90 H HA -0.074 4.479 4.556 -0.005 0.000 0.297 90 H C 2.493 177.470 175.328 -0.585 0.000 1.075 90 H CA 1.369 57.022 56.048 -0.658 0.000 1.342 90 H CB 0.128 29.295 29.762 -0.992 0.000 1.395 90 H HN 0.170 nan 8.280 nan 0.000 0.530 91 S N -0.306 115.279 115.700 -0.192 0.000 2.447 91 S HA -0.055 4.411 4.470 -0.006 0.000 0.233 91 S C 1.961 176.579 174.600 0.030 0.000 1.006 91 S CA 0.866 59.115 58.200 0.081 0.000 0.957 91 S CB 0.022 63.203 63.200 -0.032 0.000 0.773 91 S HN 0.335 nan 8.310 nan 0.000 0.507 92 I N -0.272 120.248 120.570 -0.083 0.000 2.585 92 I HA -0.005 4.161 4.170 -0.006 0.000 0.254 92 I C 1.967 178.122 176.117 0.065 0.000 1.129 92 I CA 0.503 61.792 61.300 -0.019 0.000 1.455 92 I CB -0.208 37.747 38.000 -0.076 0.000 1.111 92 I HN 0.195 nan 8.210 nan 0.000 0.433 93 F N 1.439 121.273 119.950 -0.192 0.000 2.095 93 F HA -0.222 4.301 4.527 -0.008 0.000 0.298 93 F C 2.020 177.856 175.800 0.059 0.000 1.104 93 F CA 1.465 59.394 58.000 -0.119 0.000 1.232 93 F CB -0.596 38.205 39.000 -0.332 0.000 0.987 93 F HN 0.035 nan 8.300 nan 0.000 0.475 94 W N 1.477 122.854 121.300 0.128 0.000 2.353 94 W HA -0.143 4.511 4.660 -0.009 0.000 0.319 94 W C -0.163 176.373 176.519 0.028 0.000 1.207 94 W CA 0.800 58.159 57.345 0.024 0.000 1.291 94 W CB -2.224 27.261 29.460 0.041 0.000 1.159 94 W HN 0.012 nan 8.180 nan 0.000 0.478 95 P HA -0.096 nan 4.420 nan 0.000 0.230 95 P C -0.193 177.171 177.300 0.107 0.000 1.158 95 P CA 1.094 64.283 63.100 0.147 0.000 0.769 95 P CB -0.252 31.510 31.700 0.104 0.000 0.807 99 P HA 0.300 nan 4.420 nan 0.000 0.265 99 P C -2.479 174.801 177.300 -0.033 0.000 1.187 99 P CA -0.270 62.765 63.100 -0.109 0.000 0.766 99 P CB -0.310 31.360 31.700 -0.049 0.000 0.820 100 P HA -0.062 nan 4.420 nan 0.000 0.264 100 P C 1.138 178.461 177.300 0.039 0.000 1.173 100 P CA 1.779 64.918 63.100 0.066 0.000 0.761 100 P CB 0.067 31.887 31.700 0.201 0.000 0.794 101 G N 2.513 111.331 108.800 0.030 0.000 2.956 101 G HA2 -0.308 3.648 3.960 -0.006 0.000 0.210 101 G HA3 -0.308 3.648 3.960 -0.006 0.000 0.210 101 G C 1.158 176.068 174.900 0.018 0.000 1.316 101 G CA 0.477 45.592 45.100 0.026 0.000 0.819 101 G HN 0.596 nan 8.290 nan 0.000 0.544 102 K N 1.645 122.052 120.400 0.012 0.000 2.361 102 K HA 0.411 4.727 4.320 -0.006 0.000 0.196 102 K C 1.189 177.788 176.600 -0.002 0.000 1.039 102 K CA 1.076 57.371 56.287 0.013 0.000 1.001 102 K CB -0.042 32.469 32.500 0.019 0.000 0.795 102 K HN 0.695 nan 8.250 nan 0.000 0.495 103 G N -0.641 108.143 108.800 -0.027 0.000 2.498 103 G HA2 0.583 4.539 3.960 -0.006 0.000 0.312 103 G HA3 0.583 4.539 3.960 -0.006 0.000 0.312 103 G C -0.440 174.421 174.900 -0.065 0.000 1.230 103 G CA -0.296 44.754 45.100 -0.083 0.000 0.968 103 G HN 0.361 nan 8.290 nan 0.000 0.481 104 G N -1.120 107.627 108.800 -0.087 0.000 2.582 104 G HA2 0.537 4.493 3.960 -0.006 0.000 0.222 104 G HA3 0.537 4.493 3.960 -0.006 0.000 0.222 104 G C 0.838 175.834 174.900 0.160 0.000 1.311 104 G CA 0.643 45.739 45.100 -0.007 0.000 0.915 104 G HN 2.860 nan 8.290 nan 0.000 0.528 105 G N -0.834 108.043 108.800 0.128 0.000 2.601 105 G HA2 0.049 4.005 3.960 -0.006 0.000 0.252 105 G HA3 0.049 4.005 3.960 -0.006 0.000 0.252 105 G C 0.116 175.040 174.900 0.040 0.000 1.294 105 G CA 1.009 46.157 45.100 0.080 0.000 0.912 105 G HN 1.267 nan 8.290 nan 0.000 0.574 106 K N 1.478 121.725 120.400 -0.255 0.000 2.139 106 K HA 0.600 4.916 4.320 -0.006 0.000 0.243 106 K C -1.976 173.979 176.600 -1.075 0.000 0.983 106 K CA -1.240 54.558 56.287 -0.814 0.000 0.890 106 K CB 1.747 33.847 32.500 -0.665 0.000 1.090 106 K HN 0.476 nan 8.250 nan 0.000 0.445 107 P HA 0.263 nan 4.420 nan 0.000 0.281 107 P C -0.691 176.194 177.300 -0.691 0.000 1.264 107 P CA -0.399 61.886 63.100 -1.358 0.000 0.824 107 P CB 1.628 32.237 31.700 -1.818 0.000 1.092 108 G N -1.270 107.286 108.800 -0.406 0.000 3.247 108 G HA2 0.609 4.565 3.960 -0.006 0.000 0.226 108 G HA3 0.609 4.565 3.960 -0.006 0.000 0.226 108 G C 0.141 174.937 174.900 -0.173 0.000 1.220 108 G CA -0.270 44.678 45.100 -0.253 0.000 0.875 108 G HN 0.755 nan 8.290 nan 0.000 0.606 109 G N -0.182 108.551 108.800 -0.112 0.000 2.581 109 G HA2 -0.254 3.702 3.960 -0.006 0.000 0.289 109 G HA3 -0.254 3.702 3.960 -0.006 0.000 0.289 109 G C 1.055 175.912 174.900 -0.071 0.000 1.303 109 G CA 0.772 45.829 45.100 -0.073 0.000 0.931 109 G HN 0.718 nan 8.290 nan 0.000 0.555 110 K N -0.761 119.614 120.400 -0.041 0.000 2.147 110 K HA -0.023 4.293 4.320 -0.006 0.000 0.205 110 K C 2.536 179.128 176.600 -0.014 0.000 1.049 110 K CA 1.515 57.788 56.287 -0.023 0.000 0.936 110 K CB -0.556 31.939 32.500 -0.008 0.000 0.722 110 K HN 0.498 nan 8.250 nan 0.000 0.446 111 I N 1.363 121.920 120.570 -0.021 0.000 2.286 111 I HA -0.208 3.958 4.170 -0.006 0.000 0.248 111 I C 1.960 178.012 176.117 -0.109 0.000 1.115 111 I CA 1.281 62.571 61.300 -0.016 0.000 1.392 111 I CB -0.416 37.594 38.000 0.016 0.000 1.065 111 I HN 0.108 nan 8.210 nan 0.000 0.418 112 A N -0.028 122.680 122.820 -0.187 0.000 1.902 112 A HA -0.198 4.118 4.320 -0.006 0.000 0.217 112 A C 2.005 179.513 177.584 -0.128 0.000 1.181 112 A CA 1.982 53.871 52.037 -0.247 0.000 0.623 112 A CB -0.890 17.935 19.000 -0.292 0.000 0.818 112 A HN 0.493 nan 8.150 nan 0.000 0.443 113 D N 0.353 120.702 120.400 -0.086 0.000 2.097 113 D HA -0.131 4.505 4.640 -0.006 0.000 0.195 113 D C 1.983 178.259 176.300 -0.041 0.000 0.989 113 D CA 1.247 55.211 54.000 -0.060 0.000 0.827 113 D CB -0.409 40.360 40.800 -0.052 0.000 0.966 113 D HN 0.472 nan 8.370 nan 0.000 0.456 114 L N 0.469 121.701 121.223 0.015 0.000 2.093 114 L HA -0.066 4.271 4.340 -0.006 0.000 0.208 114 L C 2.610 179.611 176.870 0.219 0.000 1.085 114 L CA 0.536 55.432 54.840 0.093 0.000 0.755 114 L CB -0.324 41.911 42.059 0.293 0.000 0.904 114 L HN -0.000 nan 8.230 nan 0.000 0.435 115 I N 0.365 121.042 120.570 0.179 0.000 2.208 115 I HA -0.298 3.868 4.170 -0.006 0.000 0.245 115 I C 2.232 178.546 176.117 0.327 0.000 1.097 115 I CA 1.250 62.707 61.300 0.263 0.000 1.363 115 I CB -0.370 37.569 38.000 -0.103 0.000 1.051 115 I HN 0.393 nan 8.210 nan 0.000 0.413 116 N N 0.837 119.610 118.700 0.123 0.000 2.188 116 N HA -0.190 4.546 4.740 -0.006 0.000 0.184 116 N C 1.762 177.291 175.510 0.033 0.000 1.018 116 N CA 1.018 54.120 53.050 0.088 0.000 0.858 116 N CB -0.251 38.242 38.487 0.010 0.000 0.989 116 N HN 0.401 nan 8.380 nan 0.000 0.426 117 K N 0.212 120.562 120.400 -0.085 0.000 2.001 117 K HA -0.067 4.249 4.320 -0.006 0.000 0.208 117 K C 1.290 177.694 176.600 -0.326 0.000 1.048 117 K CA 1.186 57.293 56.287 -0.299 0.000 0.932 117 K CB -0.095 32.050 32.500 -0.591 0.000 0.715 117 K HN -0.007 nan 8.250 nan 0.000 0.437 118 F N -0.751 119.194 119.950 -0.008 0.000 2.664 118 F HA 0.114 4.637 4.527 -0.006 0.000 0.296 118 F C 1.222 176.727 175.800 -0.493 0.000 1.125 118 F CA 0.430 58.276 58.000 -0.257 0.000 1.444 118 F CB 0.189 38.971 39.000 -0.364 0.000 1.114 118 F HN -0.021 nan 8.300 nan 0.000 0.576 119 F N -1.621 118.475 119.950 0.243 0.000 2.746 119 F HA 0.460 4.983 4.527 -0.006 0.000 0.313 119 F C 1.910 177.783 175.800 0.123 0.000 1.095 119 F CA 0.388 58.511 58.000 0.204 0.000 1.224 119 F CB 0.274 39.443 39.000 0.283 0.000 1.060 119 F HN 0.002 nan 8.300 nan 0.000 0.584 120 G N 0.571 109.503 108.800 0.221 0.000 2.729 120 G HA2 -0.245 3.711 3.960 -0.006 0.000 0.216 120 G HA3 -0.245 3.711 3.960 -0.006 0.000 0.216 120 G C 0.342 175.317 174.900 0.125 0.000 1.252 120 G CA 0.204 45.381 45.100 0.128 0.000 0.751 120 G HN 0.769 nan 8.290 nan 0.000 0.527 121 S N -1.247 114.557 115.700 0.174 0.000 2.625 121 S HA 0.658 5.124 4.470 -0.006 0.000 0.271 121 S C 0.309 175.018 174.600 0.182 0.000 1.161 121 S CA 0.372 58.654 58.200 0.137 0.000 0.820 121 S CB 1.299 64.550 63.200 0.085 0.000 1.137 121 S HN 1.250 nan 8.310 nan 0.000 0.470 122 F N 1.807 121.743 119.950 -0.024 0.000 2.186 122 F HA 0.100 4.623 4.527 -0.007 0.000 0.299 122 F C 1.959 177.746 175.800 -0.023 0.000 1.090 122 F CA 1.918 59.883 58.000 -0.059 0.000 1.307 122 F CB -0.662 38.233 39.000 -0.176 0.000 1.019 122 F HN 0.754 nan 8.300 nan 0.000 0.489 123 E N 0.478 120.604 120.200 -0.124 0.000 2.058 123 E HA -0.249 4.097 4.350 -0.006 0.000 0.194 123 E C 2.109 178.593 176.600 -0.194 0.000 0.997 123 E CA 1.735 58.003 56.400 -0.220 0.000 0.801 123 E CB -0.380 29.270 29.700 -0.084 0.000 0.746 123 E HN 0.197 nan 8.360 nan 0.000 0.450 124 K N 0.221 120.595 120.400 -0.044 0.000 2.057 124 K HA -0.118 4.199 4.320 -0.006 0.000 0.206 124 K C 1.890 178.489 176.600 -0.000 0.000 1.050 124 K CA 1.126 57.430 56.287 0.027 0.000 0.935 124 K CB -0.680 31.907 32.500 0.146 0.000 0.715 124 K HN 0.187 nan 8.250 nan 0.000 0.439 125 F N 1.523 121.362 119.950 -0.186 0.000 2.069 125 F HA -0.190 4.333 4.527 -0.006 0.000 0.298 125 F C 1.658 177.257 175.800 -0.335 0.000 1.113 125 F CA 1.905 59.620 58.000 -0.474 0.000 1.214 125 F CB -0.259 38.370 39.000 -0.619 0.000 0.978 125 F HN -0.031 nan 8.300 nan 0.000 0.474 126 K N 0.158 120.142 120.400 -0.695 0.000 2.044 126 K HA -0.283 4.033 4.320 -0.006 0.000 0.210 126 K C 2.234 178.614 176.600 -0.367 0.000 1.049 126 K CA 2.011 57.788 56.287 -0.849 0.000 0.927 126 K CB -0.497 31.313 32.500 -1.149 0.000 0.713 126 K HN 0.498 nan 8.250 nan 0.000 0.443 127 E N 0.995 121.035 120.200 -0.267 0.000 2.038 127 E HA -0.261 4.085 4.350 -0.006 0.000 0.195 127 E C 2.060 178.622 176.600 -0.063 0.000 1.000 127 E CA 1.438 57.769 56.400 -0.114 0.000 0.803 127 E CB 0.058 29.712 29.700 -0.077 0.000 0.750 127 E HN 0.286 nan 8.360 nan 0.000 0.448 128 E N -0.645 119.511 120.200 -0.073 0.000 2.077 128 E HA -0.199 4.148 4.350 -0.006 0.000 0.193 128 E C 1.924 178.495 176.600 -0.049 0.000 0.989 128 E CA 1.020 57.409 56.400 -0.018 0.000 0.800 128 E CB -0.206 29.549 29.700 0.092 0.000 0.746 128 E HN 0.279 nan 8.360 nan 0.000 0.452 129 F N 0.698 120.461 119.950 -0.312 0.000 2.084 129 F HA -0.157 4.366 4.527 -0.007 0.000 0.296 129 F C 2.513 178.279 175.800 -0.057 0.000 1.111 129 F CA 1.639 59.502 58.000 -0.227 0.000 1.224 129 F CB -0.284 38.492 39.000 -0.373 0.000 0.991 129 F HN -0.045 nan 8.300 nan 0.000 0.471 130 S N -0.018 115.860 115.700 0.295 0.000 2.382 130 S HA -0.221 4.245 4.470 -0.006 0.000 0.228 130 S C 1.932 176.528 174.600 -0.006 0.000 1.027 130 S CA 1.123 59.445 58.200 0.203 0.000 0.991 130 S CB -0.367 63.011 63.200 0.297 0.000 0.823 130 S HN 0.426 nan 8.310 nan 0.000 0.469 131 Q N 0.825 120.611 119.800 -0.024 0.000 2.050 131 Q HA -0.056 4.280 4.340 -0.006 0.000 0.202 131 Q C 2.536 178.474 176.000 -0.102 0.000 0.980 131 Q CA 1.570 57.342 55.803 -0.053 0.000 0.840 131 Q CB -0.655 28.061 28.738 -0.036 0.000 0.898 131 Q HN 0.572 nan 8.270 nan 0.000 0.424 132 A N 0.903 123.633 122.820 -0.150 0.000 1.877 132 A HA -0.120 4.196 4.320 -0.006 0.000 0.216 132 A C 2.326 179.760 177.584 -0.251 0.000 1.186 132 A CA 2.103 54.018 52.037 -0.202 0.000 0.620 132 A CB -0.794 18.046 19.000 -0.268 0.000 0.822 132 A HN 0.390 nan 8.150 nan 0.000 0.443 133 A N -0.206 122.411 122.820 -0.338 0.000 1.877 133 A HA -0.182 4.134 4.320 -0.006 0.000 0.216 133 A C 2.105 179.555 177.584 -0.223 0.000 1.186 133 A CA 1.893 53.730 52.037 -0.333 0.000 0.620 133 A CB -0.475 18.282 19.000 -0.405 0.000 0.822 133 A HN 0.543 nan 8.150 nan 0.000 0.443 134 K N -0.247 120.049 120.400 -0.173 0.000 2.211 134 K HA -0.033 4.283 4.320 -0.006 0.000 0.203 134 K C 0.539 177.070 176.600 -0.115 0.000 1.050 134 K CA 1.075 57.281 56.287 -0.135 0.000 0.945 134 K CB -0.077 32.365 32.500 -0.096 0.000 0.732 134 K HN 0.403 nan 8.250 nan 0.000 0.451 135 N N 0.856 119.487 118.700 -0.116 0.000 2.251 135 N HA 0.036 4.773 4.740 -0.006 0.000 0.217 135 N C -0.635 174.810 175.510 -0.108 0.000 1.124 135 N CA 0.062 53.053 53.050 -0.098 0.000 0.843 135 N CB 0.801 39.240 38.487 -0.081 0.000 1.024 135 N HN -0.116 nan 8.380 nan 0.000 0.501 136 V N 1.595 121.430 119.914 -0.132 0.000 2.585 136 V HA -0.032 4.084 4.120 -0.006 0.000 0.296 136 V C 0.800 176.815 176.094 -0.131 0.000 1.035 136 V CA -0.035 62.180 62.300 -0.140 0.000 1.084 136 V CB 0.969 32.691 31.823 -0.169 0.000 0.953 136 V HN 0.209 nan 8.190 nan 0.000 0.483 137 E N 4.275 124.399 120.200 -0.127 0.000 2.130 137 E HA 0.503 4.849 4.350 -0.006 0.000 0.284 137 E C 0.636 177.139 176.600 -0.161 0.000 1.018 137 E CA 0.627 56.954 56.400 -0.121 0.000 0.817 137 E CB 0.597 30.236 29.700 -0.101 0.000 1.078 137 E HN 0.967 nan 8.360 nan 0.000 0.396 138 G N 2.292 110.990 108.800 -0.171 0.000 2.512 138 G HA2 -0.266 3.690 3.960 -0.006 0.000 0.240 138 G HA3 -0.266 3.690 3.960 -0.006 0.000 0.240 138 G C -0.147 174.552 174.900 -0.337 0.000 1.246 138 G CA -0.308 44.649 45.100 -0.238 0.000 0.919 138 G HN 1.071 nan 8.290 nan 0.000 0.577 139 V N -1.018 118.570 119.914 -0.543 0.000 2.743 139 V HA 0.990 5.106 4.120 -0.006 0.000 0.301 139 V C 1.008 176.670 176.094 -0.721 0.000 1.057 139 V CA 0.939 62.724 62.300 -0.859 0.000 1.006 139 V CB 0.838 31.623 31.823 -1.730 0.000 1.024 139 V HN 2.825 nan 8.190 nan 0.000 0.473 140 G N 1.579 110.025 108.800 -0.590 0.000 2.399 140 G HA2 0.445 4.401 3.960 -0.006 0.000 0.256 140 G HA3 0.445 4.401 3.960 -0.006 0.000 0.256 140 G C -2.285 172.535 174.900 -0.133 0.000 1.236 140 G CA -0.468 44.545 45.100 -0.145 0.000 0.914 140 G HN 0.884 nan 8.290 nan 0.000 0.482 141 W N -0.709 120.511 121.300 -0.135 0.000 3.047 141 W HA 0.793 5.450 4.660 -0.005 0.000 0.341 141 W C -0.133 176.224 176.519 -0.269 0.000 1.225 141 W CA -0.321 56.910 57.345 -0.191 0.000 1.150 141 W CB 2.065 31.429 29.460 -0.160 0.000 1.470 141 W HN 1.062 nan 8.180 nan 0.000 0.578 142 A N 2.397 125.149 122.820 -0.113 0.000 2.319 142 A HA 0.873 5.189 4.320 -0.006 0.000 0.310 142 A C -1.042 176.397 177.584 -0.241 0.000 1.152 142 A CA -0.720 51.062 52.037 -0.424 0.000 0.783 142 A CB 0.366 18.786 19.000 -0.967 0.000 1.184 142 A HN 0.712 nan 8.150 nan 0.000 0.474 143 I N 0.141 120.683 120.570 -0.046 0.000 2.689 143 I HA 0.806 4.972 4.170 -0.006 0.000 0.299 143 I C -1.351 174.988 176.117 0.370 0.000 1.059 143 I CA -1.245 60.191 61.300 0.228 0.000 1.055 143 I CB 2.012 40.096 38.000 0.139 0.000 1.243 143 I HN 0.468 nan 8.210 nan 0.000 0.425 144 L N 6.932 128.474 121.223 0.532 0.000 2.287 144 L HA 0.738 5.074 4.340 -0.006 0.000 0.287 144 L C -0.444 176.631 176.870 0.343 0.000 1.022 144 L CA -0.340 54.813 54.840 0.523 0.000 0.814 144 L CB 1.419 43.859 42.059 0.636 0.000 1.217 144 L HN 0.646 nan 8.230 nan 0.000 0.420 145 V N 2.712 122.793 119.914 0.277 0.000 3.046 145 V HA 0.572 4.688 4.120 -0.006 0.000 0.316 145 V C -1.251 174.967 176.094 0.206 0.000 1.104 145 V CA -0.924 61.501 62.300 0.208 0.000 1.006 145 V CB 1.617 33.521 31.823 0.136 0.000 1.058 145 V HN 0.717 nan 8.190 nan 0.000 0.440 146 Y N 1.439 121.786 120.300 0.079 0.000 2.353 146 Y HA 0.540 5.086 4.550 -0.007 0.000 0.340 146 Y C 0.259 176.171 175.900 0.019 0.000 0.972 146 Y CA -0.465 57.664 58.100 0.049 0.000 1.157 146 Y CB 1.265 39.760 38.460 0.059 0.000 1.157 146 Y HN 0.895 nan 8.280 nan 0.000 0.495 147 E N 9.309 129.234 120.200 -0.458 0.000 2.001 147 E HA 0.167 4.513 4.350 -0.006 0.000 0.279 147 E C -2.022 174.333 176.600 -0.408 0.000 1.045 147 E CA -2.313 53.902 56.400 -0.309 0.000 0.833 147 E CB 1.262 30.806 29.700 -0.260 0.000 1.077 147 E HN 0.506 nan 8.360 nan 0.000 0.397 148 P HA -0.175 nan 4.420 nan 0.000 0.219 148 P C 1.495 178.778 177.300 -0.028 0.000 1.146 148 P CA 0.465 63.561 63.100 -0.006 0.000 0.808 148 P CB 0.447 32.209 31.700 0.103 0.000 0.779 149 L N 0.628 121.819 121.223 -0.054 0.000 1.976 149 L HA -0.085 4.251 4.340 -0.006 0.000 0.209 149 L C 1.965 178.808 176.870 -0.043 0.000 1.071 149 L CA 2.115 56.934 54.840 -0.034 0.000 0.746 149 L CB -1.176 40.862 42.059 -0.035 0.000 0.890 149 L HN -0.185 nan 8.230 nan 0.000 0.432 150 E N -0.047 120.100 120.200 -0.088 0.000 2.476 150 E HA 0.058 4.404 4.350 -0.006 0.000 0.196 150 E C -0.294 176.242 176.600 -0.107 0.000 1.029 150 E CA 0.043 56.397 56.400 -0.076 0.000 0.896 150 E CB 0.122 29.773 29.700 -0.081 0.000 1.012 150 E HN 0.497 nan 8.360 nan 0.000 0.475 151 E N 1.492 121.574 120.200 -0.196 0.000 2.222 151 E HA -0.245 4.101 4.350 -0.006 0.000 0.189 151 E C 0.062 176.418 176.600 -0.406 0.000 1.415 151 E CA 0.539 56.752 56.400 -0.311 0.000 0.689 151 E CB -1.282 28.475 29.700 0.095 0.000 1.107 151 E HN 0.404 nan 8.360 nan 0.000 0.350 152 Q N -0.426 118.934 119.800 -0.734 0.000 2.605 152 Q HA 0.693 5.029 4.340 -0.006 0.000 0.296 152 Q C -0.808 174.698 176.000 -0.823 0.000 1.056 152 Q CA -1.142 54.107 55.803 -0.924 0.000 0.778 152 Q CB 1.371 29.457 28.738 -1.086 0.000 1.497 152 Q HN 0.187 nan 8.270 nan 0.000 0.443 153 L N 1.535 122.243 121.223 -0.858 0.000 2.312 153 L HA 0.563 4.899 4.340 -0.006 0.000 0.281 153 L C -0.601 176.198 176.870 -0.119 0.000 1.070 153 L CA -0.619 54.125 54.840 -0.159 0.000 0.805 153 L CB 0.932 43.172 42.059 0.302 0.000 1.174 153 L HN 0.516 nan 8.230 nan 0.000 0.434 154 L N 3.914 125.197 121.223 0.100 0.000 2.393 154 L HA 0.580 4.916 4.340 -0.006 0.000 0.260 154 L C -0.801 176.258 176.870 0.314 0.000 1.002 154 L CA -0.600 54.333 54.840 0.155 0.000 0.818 154 L CB 2.939 45.009 42.059 0.018 0.000 1.369 154 L HN 0.462 nan 8.230 nan 0.000 0.412 155 I N 2.571 123.343 120.570 0.337 0.000 2.441 155 I HA 0.529 4.696 4.170 -0.006 0.000 0.295 155 I C -0.755 175.438 176.117 0.126 0.000 0.994 155 I CA -0.426 61.048 61.300 0.290 0.000 1.144 155 I CB 1.813 39.994 38.000 0.302 0.000 1.314 155 I HN 0.324 nan 8.210 nan 0.000 0.445 156 L N 5.214 126.474 121.223 0.062 0.000 2.359 156 L HA 0.493 4.829 4.340 -0.006 0.000 0.256 156 L C -0.746 176.086 176.870 -0.064 0.000 1.026 156 L CA -0.806 54.035 54.840 0.001 0.000 0.828 156 L CB 2.149 44.217 42.059 0.014 0.000 1.406 156 L HN 0.483 nan 8.230 nan 0.000 0.413 157 Q N 1.341 121.093 119.800 -0.080 0.000 2.271 157 Q HA 0.575 4.911 4.340 -0.006 0.000 0.258 157 Q C -1.398 174.541 176.000 -0.101 0.000 0.936 157 Q CA -0.799 54.943 55.803 -0.103 0.000 0.909 157 Q CB 2.638 31.314 28.738 -0.103 0.000 1.253 157 Q HN 0.278 nan 8.270 nan 0.000 0.440 158 I N 1.995 122.515 120.570 -0.083 0.000 2.433 158 I HA 0.202 4.369 4.170 -0.006 0.000 0.292 158 I C -0.153 175.944 176.117 -0.034 0.000 1.001 158 I CA -0.320 60.903 61.300 -0.128 0.000 1.119 158 I CB 1.930 39.792 38.000 -0.228 0.000 1.289 158 I HN 0.501 nan 8.210 nan 0.000 0.438 159 E N 5.760 125.919 120.200 -0.068 0.000 2.242 159 E HA 0.459 4.805 4.350 -0.006 0.000 0.275 159 E C -0.059 176.539 176.600 -0.005 0.000 1.002 159 E CA -0.597 55.759 56.400 -0.073 0.000 0.841 159 E CB 1.131 30.769 29.700 -0.104 0.000 1.109 159 E HN 0.403 nan 8.360 nan 0.000 0.394 160 K N 0.419 120.775 120.400 -0.073 0.000 1.751 160 K HA -0.348 3.969 4.320 -0.006 0.000 0.134 160 K C 0.719 177.530 176.600 0.353 0.000 1.167 160 K CA 1.966 58.317 56.287 0.107 0.000 0.330 160 K CB -0.718 31.936 32.500 0.257 0.000 0.663 160 K HN 0.743 nan 8.250 nan 0.000 0.817 161 H N 0.073 119.374 119.070 0.385 0.000 3.440 161 H HA 0.125 4.676 4.556 -0.007 0.000 0.259 161 H C 0.707 176.017 175.328 -0.030 0.000 1.120 161 H CA 0.332 56.432 56.048 0.087 0.000 1.191 161 H CB 0.352 29.905 29.762 -0.348 0.000 1.537 161 H HN 0.470 nan 8.280 nan 0.000 0.547 162 N N 0.486 119.267 118.700 0.135 0.000 2.184 162 N HA 0.088 4.824 4.740 -0.006 0.000 0.234 162 N C -0.348 175.167 175.510 0.010 0.000 1.282 162 N CA -0.024 53.091 53.050 0.109 0.000 0.877 162 N CB 0.541 39.131 38.487 0.172 0.000 1.184 162 N HN 0.172 nan 8.380 nan 0.000 0.510 166 A N 1.580 124.475 122.820 0.125 0.000 2.252 166 A HA 0.664 4.980 4.320 -0.006 0.000 0.309 166 A C 0.598 178.208 177.584 0.042 0.000 1.285 166 A CA 0.120 52.191 52.037 0.056 0.000 0.900 166 A CB 0.032 19.051 19.000 0.032 0.000 1.157 166 A HN 0.793 nan 8.150 nan 0.000 0.536 167 A N 3.200 126.039 122.820 0.031 0.000 2.603 167 A HA 0.312 4.628 4.320 -0.006 0.000 0.235 167 A C 0.942 178.531 177.584 0.008 0.000 1.035 167 A CA 1.018 53.065 52.037 0.017 0.000 0.755 167 A CB -0.224 18.786 19.000 0.016 0.000 0.954 167 A HN 1.122 nan 8.150 nan 0.000 0.511 168 D N -1.287 119.114 120.400 0.001 0.000 2.614 168 D HA -0.234 4.402 4.640 -0.006 0.000 0.182 168 D C 0.644 176.955 176.300 0.019 0.000 1.067 168 D CA 2.137 56.143 54.000 0.009 0.000 1.053 168 D CB -1.902 38.908 40.800 0.017 0.000 1.117 168 D HN 1.368 nan 8.370 nan 0.000 0.438 169 A N 0.498 123.328 122.820 0.016 0.000 2.520 169 A HA 0.249 4.565 4.320 -0.006 0.000 0.235 169 A C 0.580 178.190 177.584 0.043 0.000 1.065 169 A CA 0.437 52.496 52.037 0.037 0.000 0.764 169 A CB 0.393 19.412 19.000 0.032 0.000 1.002 169 A HN 0.033 nan 8.150 nan 0.000 0.502 170 Q N 1.210 121.071 119.800 0.101 0.000 2.314 170 Q HA 0.364 4.700 4.340 -0.006 0.000 0.259 170 Q C -0.592 175.468 176.000 0.101 0.000 0.951 170 Q CA -0.434 55.423 55.803 0.090 0.000 0.909 170 Q CB 1.456 30.267 28.738 0.121 0.000 1.236 170 Q HN 0.457 nan 8.270 nan 0.000 0.444 171 V N 5.240 125.181 119.914 0.044 0.000 2.470 171 V HA 0.041 4.157 4.120 -0.006 0.000 0.276 171 V C 1.447 177.596 176.094 0.091 0.000 1.040 171 V CA 0.372 62.707 62.300 0.058 0.000 1.008 171 V CB 0.221 32.026 31.823 -0.030 0.000 0.990 171 V HN 0.717 nan 8.190 nan 0.000 0.477 172 L N 4.624 125.941 121.223 0.156 0.000 2.349 172 L HA 0.365 4.701 4.340 -0.006 0.000 0.200 172 L C 0.191 177.167 176.870 0.175 0.000 1.064 172 L CA 0.543 55.484 54.840 0.167 0.000 0.821 172 L CB 0.146 42.336 42.059 0.218 0.000 1.027 172 L HN 0.444 nan 8.230 nan 0.000 0.476 173 L N 0.223 121.593 121.223 0.244 0.000 2.410 173 L HA 0.793 5.129 4.340 -0.006 0.000 0.270 173 L C -1.058 176.040 176.870 0.380 0.000 0.983 173 L CA -0.519 54.484 54.840 0.272 0.000 0.822 173 L CB 1.712 43.923 42.059 0.254 0.000 1.285 173 L HN -0.017 nan 8.230 nan 0.000 0.409 174 A N 4.484 127.545 122.820 0.401 0.000 2.371 174 A HA 0.789 5.106 4.320 -0.006 0.000 0.311 174 A C -1.964 175.905 177.584 0.474 0.000 1.068 174 A CA -0.469 51.820 52.037 0.420 0.000 0.744 174 A CB 1.489 20.624 19.000 0.225 0.000 1.239 174 A HN 0.758 nan 8.150 nan 0.000 0.435 175 L N 2.166 123.518 121.223 0.215 0.000 2.372 175 L HA 0.532 4.868 4.340 -0.006 0.000 0.273 175 L C -0.944 175.652 176.870 -0.457 0.000 0.989 175 L CA -0.350 54.260 54.840 -0.383 0.000 0.841 175 L CB 1.440 42.985 42.059 -0.856 0.000 1.225 175 L HN 0.681 nan 8.230 nan 0.000 0.414 176 D N 3.424 123.220 120.400 -1.007 0.000 2.317 176 D HA 0.250 4.886 4.640 -0.006 0.000 0.252 176 D C 0.537 176.433 176.300 -0.673 0.000 1.174 176 D CA 0.049 53.084 54.000 -1.608 0.000 0.866 176 D CB 1.333 40.768 40.800 -2.275 0.000 1.127 176 D HN 0.402 nan 8.370 nan 0.000 0.467 177 V N 1.497 121.098 119.914 -0.522 0.000 3.006 177 V HA 0.403 4.519 4.120 -0.006 0.000 0.357 177 V C 0.083 176.104 176.094 -0.121 0.000 1.377 177 V CA -1.054 61.160 62.300 -0.143 0.000 1.198 177 V CB -1.147 30.598 31.823 -0.130 0.000 1.216 177 V HN 0.283 nan 8.190 nan 0.000 0.520 178 W N 1.512 122.455 121.300 -0.595 0.000 2.158 178 W HA 0.330 4.984 4.660 -0.011 0.000 0.339 178 W C 1.614 177.717 176.519 -0.694 0.000 1.294 178 W CA 0.177 57.133 57.345 -0.649 0.000 1.231 178 W CB 0.502 29.374 29.460 -0.980 0.000 1.143 178 W HN 0.285 nan 8.180 nan 0.000 0.571 179 E N 0.451 120.387 120.200 -0.440 0.000 2.160 179 E HA -0.272 4.074 4.350 -0.006 0.000 0.195 179 E C 1.846 178.064 176.600 -0.636 0.000 0.991 179 E CA 1.519 57.504 56.400 -0.692 0.000 0.810 179 E CB -0.256 29.218 29.700 -0.377 0.000 0.742 179 E HN 0.631 nan 8.360 nan 0.000 0.466 180 H N -0.974 117.886 119.070 -0.350 0.000 2.559 180 H HA 0.224 4.776 4.556 -0.006 0.000 0.273 180 H C 1.607 176.703 175.328 -0.388 0.000 1.000 180 H CA 0.651 56.491 56.048 -0.348 0.000 1.195 180 H CB 0.104 29.555 29.762 -0.519 0.000 1.368 180 H HN 0.088 nan 8.280 nan 0.000 0.592 181 A N 0.816 123.356 122.820 -0.467 0.000 2.123 181 A HA 0.003 4.319 4.320 -0.006 0.000 0.214 181 A C 1.359 178.825 177.584 -0.196 0.000 1.152 181 A CA 0.687 52.574 52.037 -0.251 0.000 0.728 181 A CB -0.407 18.440 19.000 -0.255 0.000 0.814 181 A HN 0.722 nan 8.150 nan 0.000 0.464 182 Y N -7.430 112.657 120.300 -0.356 0.000 2.532 182 Y HA 0.292 4.841 4.550 -0.002 0.000 0.282 182 Y C 1.418 177.324 175.900 0.011 0.000 1.013 182 Y CA -0.481 57.427 58.100 -0.320 0.000 1.159 182 Y CB -0.308 37.501 38.460 -1.085 0.000 1.393 182 Y HN -0.021 nan 8.280 nan 0.000 0.580 183 Y N 1.932 121.945 120.300 -0.479 0.000 2.193 183 Y HA -0.199 4.348 4.550 -0.004 0.000 0.285 183 Y C 2.054 177.955 175.900 0.002 0.000 1.166 183 Y CA 2.350 60.330 58.100 -0.200 0.000 1.181 183 Y CB -0.199 38.073 38.460 -0.314 0.000 0.976 183 Y HN 0.258 nan 8.280 nan 0.000 0.520 184 L N -0.480 120.854 121.223 0.185 0.000 2.131 184 L HA -0.263 4.073 4.340 -0.006 0.000 0.210 184 L C 2.491 179.403 176.870 0.071 0.000 1.092 184 L CA 1.871 56.797 54.840 0.143 0.000 0.759 184 L CB -0.392 41.738 42.059 0.117 0.000 0.903 184 L HN 0.328 nan 8.230 nan 0.000 0.435 185 Q N -1.122 118.721 119.800 0.073 0.000 2.287 185 Q HA -0.087 4.249 4.340 -0.006 0.000 0.201 185 Q C 1.541 177.428 176.000 -0.188 0.000 0.946 185 Q CA 0.797 56.557 55.803 -0.071 0.000 0.868 185 Q CB 0.173 28.851 28.738 -0.101 0.000 0.967 185 Q HN 0.452 nan 8.270 nan 0.000 0.516 186 Y N 0.861 121.197 120.300 0.061 0.000 2.457 186 Y HA 0.140 4.686 4.550 -0.007 0.000 0.263 186 Y C 0.391 176.216 175.900 -0.125 0.000 1.164 186 Y CA -0.368 57.753 58.100 0.035 0.000 1.274 186 Y CB 0.535 39.072 38.460 0.128 0.000 1.097 186 Y HN -0.027 nan 8.280 nan 0.000 0.523 187 K N 0.086 120.329 120.400 -0.261 0.000 1.867 187 K HA -0.340 3.976 4.320 -0.006 0.000 0.140 187 K C 0.902 176.890 176.600 -1.019 0.000 1.408 187 K CA 1.673 57.388 56.287 -0.953 0.000 0.461 187 K CB -1.708 30.550 32.500 -0.403 0.000 0.594 187 K HN 0.491 nan 8.250 nan 0.000 0.888 188 N N 2.181 120.580 118.700 -0.501 0.000 2.494 188 N HA -0.102 4.634 4.740 -0.006 0.000 0.182 188 N C 0.168 175.698 175.510 0.034 0.000 1.076 188 N CA 0.978 53.995 53.050 -0.055 0.000 0.908 188 N CB -0.172 38.351 38.487 0.060 0.000 0.967 188 N HN 0.443 nan 8.380 nan 0.000 0.449 189 D N 1.707 122.111 120.400 0.007 0.000 2.671 189 D HA 0.043 4.679 4.640 -0.006 0.000 0.228 189 D C 1.333 177.573 176.300 -0.100 0.000 1.102 189 D CA -0.253 53.756 54.000 0.015 0.000 1.044 189 D CB -0.064 40.785 40.800 0.083 0.000 1.113 189 D HN 0.176 nan 8.370 nan 0.000 0.480 190 R N 1.144 121.488 120.500 -0.259 0.000 2.105 190 R HA -0.122 4.215 4.340 -0.006 0.000 0.239 190 R C 1.959 178.033 176.300 -0.376 0.000 1.135 190 R CA 1.522 57.206 56.100 -0.693 0.000 0.967 190 R CB -0.331 29.630 30.300 -0.565 0.000 0.861 190 R HN 0.424 nan 8.270 nan 0.000 0.442 191 G N -0.154 108.530 108.800 -0.194 0.000 2.491 191 G HA2 -0.292 3.664 3.960 -0.006 0.000 0.218 191 G HA3 -0.292 3.664 3.960 -0.006 0.000 0.218 191 G C 1.421 176.258 174.900 -0.104 0.000 1.180 191 G CA 1.112 46.140 45.100 -0.119 0.000 0.774 191 G HN 0.377 nan 8.290 nan 0.000 0.562 192 S N -0.397 115.266 115.700 -0.062 0.000 2.423 192 S HA -0.077 4.390 4.470 -0.006 0.000 0.231 192 S C 1.873 176.338 174.600 -0.224 0.000 1.014 192 S CA 1.069 59.274 58.200 0.008 0.000 0.965 192 S CB -0.324 62.999 63.200 0.205 0.000 0.785 192 S HN 0.585 nan 8.310 nan 0.000 0.495 193 Y N 2.419 122.250 120.300 -0.783 0.000 2.163 193 Y HA -0.098 4.450 4.550 -0.003 0.000 0.288 193 Y C 2.070 177.684 175.900 -0.477 0.000 1.136 193 Y CA 1.002 58.362 58.100 -1.234 0.000 1.147 193 Y CB -0.761 36.995 38.460 -1.173 0.000 0.987 193 Y HN 0.023 nan 8.280 nan 0.000 0.509 194 V N 1.065 120.626 119.914 -0.588 0.000 2.343 194 V HA -0.282 3.834 4.120 -0.006 0.000 0.247 194 V C 2.081 178.072 176.094 -0.173 0.000 1.051 194 V CA 2.223 64.217 62.300 -0.509 0.000 1.036 194 V CB -0.721 30.928 31.823 -0.290 0.000 0.654 194 V HN 0.391 nan 8.190 nan 0.000 0.451 195 D N 0.191 120.580 120.400 -0.019 0.000 2.097 195 D HA -0.150 4.486 4.640 -0.006 0.000 0.195 195 D C 2.031 178.455 176.300 0.206 0.000 0.989 195 D CA 1.303 55.420 54.000 0.195 0.000 0.827 195 D CB -0.422 40.459 40.800 0.135 0.000 0.966 195 D HN 0.330 nan 8.370 nan 0.000 0.456 196 N N -0.492 118.261 118.700 0.089 0.000 2.396 196 N HA -0.094 4.642 4.740 -0.006 0.000 0.180 196 N C 1.333 176.841 175.510 -0.004 0.000 1.028 196 N CA 0.252 53.383 53.050 0.136 0.000 0.893 196 N CB -0.238 38.471 38.487 0.371 0.000 0.967 196 N HN 0.311 nan 8.380 nan 0.000 0.440 197 W N -0.016 121.094 121.300 -0.318 0.000 2.374 197 W HA -0.106 4.550 4.660 -0.007 0.000 0.288 197 W C 1.144 177.450 176.519 -0.355 0.000 1.218 197 W CA 0.904 58.002 57.345 -0.411 0.000 1.245 197 W CB -0.639 28.404 29.460 -0.693 0.000 1.126 197 W HN 0.102 nan 8.180 nan 0.000 0.545 198 W N 0.732 121.887 121.300 -0.242 0.000 2.341 198 W HA -0.216 4.441 4.660 -0.005 0.000 0.283 198 W C 1.756 178.012 176.519 -0.437 0.000 1.215 198 W CA 1.565 58.683 57.345 -0.379 0.000 1.211 198 W CB -1.053 28.378 29.460 -0.049 0.000 1.131 198 W HN -0.075 nan 8.180 nan 0.000 0.552 199 N N -0.369 118.153 118.700 -0.296 0.000 2.571 199 N HA -0.072 4.664 4.740 -0.006 0.000 0.189 199 N C 1.070 176.293 175.510 -0.478 0.000 1.154 199 N CA 1.251 54.018 53.050 -0.472 0.000 0.907 199 N CB -0.046 37.802 38.487 -1.065 0.000 0.977 199 N HN 0.129 nan 8.380 nan 0.000 0.449 200 V N -4.487 115.111 119.914 -0.527 0.000 3.398 200 V HA 0.290 4.406 4.120 -0.006 0.000 0.298 200 V C 0.373 176.134 176.094 -0.555 0.000 1.496 200 V CA -0.458 61.586 62.300 -0.427 0.000 1.044 200 V CB -0.252 31.389 31.823 -0.304 0.000 0.880 200 V HN -0.200 nan 8.190 nan 0.000 0.443 201 V N 3.019 122.458 119.914 -0.791 0.000 2.493 201 V HA 0.039 4.156 4.120 -0.006 0.000 0.292 201 V C 0.768 176.434 176.094 -0.713 0.000 1.016 201 V CA 0.666 62.385 62.300 -0.968 0.000 1.097 201 V CB 0.213 31.247 31.823 -1.316 0.000 0.947 201 V HN 0.723 nan 8.190 nan 0.000 0.479 202 N N 4.030 122.419 118.700 -0.518 0.000 2.719 202 N HA 0.114 4.850 4.740 -0.006 0.000 0.243 202 N C 0.578 175.940 175.510 -0.246 0.000 1.104 202 N CA -0.487 52.403 53.050 -0.267 0.000 0.981 202 N CB 0.249 38.671 38.487 -0.108 0.000 1.290 202 N HN 0.752 nan 8.380 nan 0.000 0.513 203 W N 1.620 122.887 121.300 -0.055 0.000 2.421 203 W HA -0.081 4.576 4.660 -0.005 0.000 0.270 203 W C 1.620 178.117 176.519 -0.037 0.000 1.233 203 W CA -0.196 57.117 57.345 -0.053 0.000 1.226 203 W CB 0.220 29.622 29.460 -0.097 0.000 1.121 203 W HN 0.509 nan 8.180 nan 0.000 0.579 204 D N 0.017 120.507 120.400 0.150 0.000 2.144 204 D HA -0.190 4.446 4.640 -0.006 0.000 0.200 204 D C 1.518 177.861 176.300 0.073 0.000 0.978 204 D CA 1.711 55.767 54.000 0.093 0.000 0.833 204 D CB -0.477 40.358 40.800 0.059 0.000 0.961 204 D HN 0.205 nan 8.370 nan 0.000 0.470 205 D N -0.112 120.319 120.400 0.052 0.000 2.097 205 D HA -0.117 4.519 4.640 -0.006 0.000 0.197 205 D C 2.066 178.402 176.300 0.060 0.000 0.984 205 D CA 0.785 54.810 54.000 0.042 0.000 0.826 205 D CB 0.159 40.973 40.800 0.023 0.000 0.973 205 D HN -0.074 nan 8.370 nan 0.000 0.460 206 V N 0.335 120.296 119.914 0.078 0.000 2.295 206 V HA -0.208 3.909 4.120 -0.006 0.000 0.246 206 V C 2.413 178.591 176.094 0.141 0.000 1.049 206 V CA 2.034 64.414 62.300 0.133 0.000 1.024 206 V CB -0.778 31.186 31.823 0.234 0.000 0.648 206 V HN 0.254 nan 8.190 nan 0.000 0.447 207 E N 0.625 120.912 120.200 0.145 0.000 2.085 207 E HA -0.234 4.112 4.350 -0.006 0.000 0.194 207 E C 2.324 178.954 176.600 0.050 0.000 0.994 207 E CA 1.633 58.086 56.400 0.089 0.000 0.801 207 E CB -0.252 29.489 29.700 0.070 0.000 0.743 207 E HN 0.467 nan 8.360 nan 0.000 0.453 208 R N -0.379 120.150 120.500 0.048 0.000 2.075 208 R HA -0.009 4.327 4.340 -0.006 0.000 0.232 208 R C 2.610 178.922 176.300 0.021 0.000 1.126 208 R CA 1.549 57.666 56.100 0.028 0.000 0.963 208 R CB -0.182 30.136 30.300 0.029 0.000 0.858 208 R HN 0.133 nan 8.270 nan 0.000 0.435 209 R N 0.311 120.832 120.500 0.035 0.000 2.081 209 R HA -0.132 4.204 4.340 -0.006 0.000 0.235 209 R C 2.298 178.603 176.300 0.008 0.000 1.131 209 R CA 1.123 57.241 56.100 0.029 0.000 0.960 209 R CB -0.441 29.890 30.300 0.052 0.000 0.856 209 R HN 0.107 nan 8.270 nan 0.000 0.436 210 L N 1.133 122.367 121.223 0.019 0.000 2.046 210 L HA -0.200 4.136 4.340 -0.006 0.000 0.208 210 L C 2.307 179.115 176.870 -0.104 0.000 1.077 210 L CA 1.839 56.661 54.840 -0.030 0.000 0.747 210 L CB -0.550 41.527 42.059 0.029 0.000 0.896 210 L HN 0.059 nan 8.230 nan 0.000 0.432 211 Q N 0.166 119.933 119.800 -0.054 0.000 2.061 211 Q HA -0.225 4.111 4.340 -0.006 0.000 0.204 211 Q C 2.183 178.135 176.000 -0.080 0.000 0.984 211 Q CA 2.032 57.797 55.803 -0.063 0.000 0.846 211 Q CB -0.198 28.522 28.738 -0.029 0.000 0.902 211 Q HN 0.529 nan 8.270 nan 0.000 0.421 212 K N -0.405 119.960 120.400 -0.057 0.000 2.063 212 K HA -0.121 4.195 4.320 -0.006 0.000 0.208 212 K C 2.038 178.589 176.600 -0.083 0.000 1.048 212 K CA 1.194 57.451 56.287 -0.050 0.000 0.928 212 K CB -0.318 32.168 32.500 -0.023 0.000 0.713 212 K HN 0.289 nan 8.250 nan 0.000 0.442 213 A N 1.584 124.322 122.820 -0.136 0.000 1.902 213 A HA -0.122 4.194 4.320 -0.006 0.000 0.217 213 A C 2.137 179.510 177.584 -0.351 0.000 1.181 213 A CA 1.206 53.112 52.037 -0.218 0.000 0.623 213 A CB -0.606 18.212 19.000 -0.304 0.000 0.818 213 A HN 0.166 nan 8.150 nan 0.000 0.443 214 L N -0.272 120.712 121.223 -0.399 0.000 2.201 214 L HA -0.146 4.190 4.340 -0.006 0.000 0.212 214 L C 1.593 178.396 176.870 -0.112 0.000 1.105 214 L CA 0.834 55.499 54.840 -0.292 0.000 0.775 214 L CB -0.489 41.448 42.059 -0.202 0.000 0.913 214 L HN 0.331 nan 8.230 nan 0.000 0.440 215 N N 0.280 118.927 118.700 -0.087 0.000 2.515 215 N HA 0.006 4.742 4.740 -0.006 0.000 0.185 215 N C 1.273 176.773 175.510 -0.017 0.000 1.109 215 N CA 0.975 54.002 53.050 -0.038 0.000 0.903 215 N CB 0.343 38.812 38.487 -0.030 0.000 0.969 215 N HN 0.358 nan 8.380 nan 0.000 0.450 216 G N 0.591 109.379 108.800 -0.020 0.000 2.149 216 G HA2 -0.257 3.699 3.960 -0.006 0.000 0.235 216 G HA3 -0.257 3.699 3.960 -0.006 0.000 0.235 216 G C -0.324 174.583 174.900 0.013 0.000 1.018 216 G CA -0.117 44.992 45.100 0.016 0.000 0.728 216 G HN 0.403 nan 8.290 nan 0.000 0.508 217 Q N -0.638 119.160 119.800 -0.003 0.000 2.351 217 Q HA 0.667 5.003 4.340 -0.006 0.000 0.273 217 Q C 0.450 176.453 176.000 0.005 0.000 1.077 217 Q CA -1.318 54.486 55.803 0.002 0.000 0.843 217 Q CB 1.726 30.461 28.738 -0.005 0.000 1.367 217 Q HN 0.173 nan 8.270 nan 0.000 0.449 218 I N 1.621 122.198 120.570 0.011 0.000 2.683 218 I HA -0.029 4.137 4.170 -0.006 0.000 0.286 218 I C 0.656 176.777 176.117 0.006 0.000 1.175 218 I CA 0.384 61.691 61.300 0.011 0.000 1.429 218 I CB 0.418 38.425 38.000 0.011 0.000 1.371 218 I HN 0.796 nan 8.210 nan 0.000 0.569 219 A N 8.289 131.113 122.820 0.008 0.000 2.916 219 A HA 0.453 4.769 4.320 -0.006 0.000 0.254 219 A C 0.232 177.820 177.584 0.006 0.000 1.544 219 A CA 0.003 52.045 52.037 0.008 0.000 1.224 219 A CB -0.685 18.327 19.000 0.020 0.000 1.012 219 A HN 0.649 nan 8.150 nan 0.000 0.636 220 L N -1.439 119.787 121.223 0.006 0.000 2.359 220 L HA 0.517 4.853 4.340 -0.006 0.000 0.256 220 L C 0.264 177.143 176.870 0.015 0.000 1.026 220 L CA -1.288 53.557 54.840 0.008 0.000 0.828 220 L CB 1.656 43.716 42.059 0.003 0.000 1.406 220 L HN 0.371 nan 8.230 nan 0.000 0.413 221 K N 2.607 123.019 120.400 0.021 0.000 3.549 221 K HA -0.141 4.175 4.320 -0.006 0.000 0.275 221 K C -0.946 175.666 176.600 0.019 0.000 1.060 221 K CA 0.128 56.429 56.287 0.023 0.000 0.812 221 K CB -0.415 32.097 32.500 0.021 0.000 1.374 221 K HN 0.530 nan 8.250 nan 0.000 0.455 222 L N 0.000 121.236 121.223 0.022 0.000 2.949 222 L HA 0.000 4.336 4.340 -0.006 0.000 0.249 222 L CA 0.000 54.852 54.840 0.019 0.000 0.813 222 L CB 0.000 42.068 42.059 0.014 0.000 0.961 222 L HN 0.000 nan 8.230 nan 0.000 0.502