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_A 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 0.000 174.591 174.600 -0.015 0.000 1.055 12 S CA 0.000 58.191 58.200 -0.014 0.000 1.107 12 S CB 0.000 63.189 63.200 -0.019 0.000 0.593 13 V N 2.500 122.404 119.914 -0.016 0.000 2.427 13 V HA 0.743 4.863 4.120 0.000 0.000 0.286 13 V C -0.085 176.007 176.094 -0.004 0.000 1.034 13 V CA 0.157 62.449 62.300 -0.013 0.000 0.893 13 V CB 1.138 32.948 31.823 -0.021 0.000 0.982 13 V HN 0.546 nan 8.190 nan 0.000 0.452 14 T N 3.165 117.720 114.554 0.001 0.000 2.952 14 T HA 0.678 5.028 4.350 0.000 0.000 0.305 14 T C -0.591 174.116 174.700 0.010 0.000 1.064 14 T CA -0.222 61.880 62.100 0.003 0.000 1.008 14 T CB 1.628 70.494 68.868 -0.003 0.000 1.078 14 T HN 0.946 nan 8.240 nan 0.000 0.459 15 T N 1.880 116.440 114.554 0.010 0.000 2.861 15 T HA 0.662 5.012 4.350 0.000 0.000 0.287 15 T C -0.958 173.733 174.700 -0.013 0.000 1.003 15 T CA -1.089 61.022 62.100 0.017 0.000 0.977 15 T CB 1.428 70.323 68.868 0.046 0.000 0.996 15 T HN 0.390 nan 8.240 nan 0.000 0.448 16 K N 2.974 123.349 120.400 -0.042 0.000 2.258 16 K HA 0.423 4.743 4.320 0.000 0.000 0.284 16 K C 0.176 176.645 176.600 -0.217 0.000 1.051 16 K CA -0.693 55.519 56.287 -0.126 0.000 0.923 16 K CB 0.984 33.389 32.500 -0.159 0.000 1.046 16 K HN 0.513 nan 8.250 nan 0.000 0.474 17 R N 1.916 122.296 120.500 -0.201 0.000 2.549 17 R HA 0.352 4.692 4.340 0.000 0.000 0.267 17 R C -0.056 176.015 176.300 -0.383 0.000 1.045 17 R CA -0.588 55.406 56.100 -0.178 0.000 1.115 17 R CB 0.187 30.456 30.300 -0.051 0.000 1.121 17 R HN 0.416 nan 8.270 nan 0.000 0.543 18 Y N -0.908 119.381 120.300 -0.018 0.000 2.496 18 Y HA 0.448 4.998 4.550 0.000 0.000 0.331 18 Y C 0.962 176.802 175.900 -0.101 0.000 1.140 18 Y CA -0.413 57.663 58.100 -0.041 0.000 1.166 18 Y CB 1.803 40.189 38.460 -0.123 0.000 1.249 18 Y HN 0.607 nan 8.280 nan 0.000 0.479 19 T N -0.738 113.844 114.554 0.048 0.000 2.883 19 T HA 0.499 4.849 4.350 0.000 0.000 0.301 19 T C -1.463 173.227 174.700 -0.016 0.000 1.158 19 T CA -0.975 61.117 62.100 -0.015 0.000 1.007 19 T CB 1.300 70.172 68.868 0.006 0.000 1.186 19 T HN 0.521 nan 8.240 nan 0.000 0.499 20 L N 4.041 125.208 121.223 -0.092 0.000 2.418 20 L HA 0.449 4.789 4.340 0.000 0.000 0.274 20 L C -2.042 174.826 176.870 -0.004 0.000 1.135 20 L CA -1.354 53.391 54.840 -0.158 0.000 0.870 20 L CB 0.113 42.000 42.059 -0.287 0.000 1.154 20 L HN 0.541 nan 8.230 nan 0.000 0.462 21 P HA 0.304 nan 4.420 nan 0.000 0.276 21 P C -2.745 174.687 177.300 0.221 0.000 1.230 21 P CA -1.467 61.749 63.100 0.193 0.000 0.776 21 P CB 0.395 32.274 31.700 0.299 0.000 0.888 22 P HA 0.148 nan 4.420 nan 0.000 0.272 22 P C 0.021 177.211 177.300 -0.183 0.000 1.223 22 P CA -0.356 62.749 63.100 0.007 0.000 0.784 22 P CB 0.304 31.974 31.700 -0.050 0.000 0.923 23 L N 4.870 125.750 121.223 -0.572 0.000 2.467 23 L HA 0.150 4.490 4.340 0.000 0.000 0.270 23 L C -1.384 175.092 176.870 -0.657 0.000 1.205 23 L CA -1.108 53.231 54.840 -0.835 0.000 0.828 23 L CB -0.385 40.951 42.059 -1.205 0.000 1.101 23 L HN 0.409 nan 8.230 nan 0.000 0.479 24 P HA 0.055 nan 4.420 nan 0.000 0.241 24 P C -1.637 175.406 177.300 -0.429 0.000 1.191 24 P CA 0.655 63.448 63.100 -0.511 0.000 0.771 24 P CB 0.145 31.641 31.700 -0.340 0.000 0.929 25 Y N -3.440 116.751 120.300 -0.183 0.000 2.840 25 Y HA 0.751 5.301 4.550 0.000 0.000 0.324 25 Y C -0.459 175.274 175.900 -0.278 0.000 1.378 25 Y CA -2.974 55.023 58.100 -0.171 0.000 1.077 25 Y CB -0.037 38.361 38.460 -0.103 0.000 1.361 25 Y HN -0.265 nan 8.280 nan 0.000 0.459 26 A N -0.038 122.819 122.820 0.061 0.000 2.407 26 A HA 0.333 4.653 4.320 0.000 0.000 0.248 26 A C -0.127 177.455 177.584 -0.004 0.000 1.082 26 A CA -0.363 51.628 52.037 -0.078 0.000 0.785 26 A CB -0.351 18.645 19.000 -0.007 0.000 1.020 26 A HN 0.781 nan 8.150 nan 0.000 0.489 27 Y N 1.124 121.454 120.300 0.049 0.000 2.315 27 Y HA -0.202 4.348 4.550 0.000 0.000 0.288 27 Y C 2.224 178.173 175.900 0.081 0.000 1.154 27 Y CA 2.036 60.168 58.100 0.053 0.000 1.229 27 Y CB -0.207 38.263 38.460 0.018 0.000 0.980 27 Y HN 0.838 nan 8.280 nan 0.000 0.540 28 N N -0.465 118.347 118.700 0.187 0.000 2.236 28 N HA 0.130 4.870 4.740 0.000 0.000 0.196 28 N C 1.412 176.963 175.510 0.069 0.000 1.114 28 N CA 0.723 53.848 53.050 0.124 0.000 0.859 28 N CB -0.301 38.243 38.487 0.094 0.000 0.982 28 N HN 0.173 nan 8.380 nan 0.000 0.493 29 A N 0.812 123.659 122.820 0.046 0.000 2.070 29 A HA 0.072 4.392 4.320 0.000 0.000 0.220 29 A C 2.007 179.531 177.584 -0.100 0.000 1.159 29 A CA 0.604 52.618 52.037 -0.038 0.000 0.656 29 A CB -0.396 18.567 19.000 -0.062 0.000 0.800 29 A HN 0.324 nan 8.150 nan 0.000 0.453 30 L N -0.282 120.902 121.223 -0.065 0.000 2.607 30 L HA 0.103 4.443 4.340 0.000 0.000 0.228 30 L C 0.188 177.137 176.870 0.131 0.000 1.123 30 L CA -0.345 54.498 54.840 0.006 0.000 0.890 30 L CB -0.262 41.808 42.059 0.017 0.000 1.103 30 L HN 0.307 nan 8.230 nan 0.000 0.468 31 E N 2.386 122.625 120.200 0.065 0.000 2.459 31 E HA -0.044 4.306 4.350 0.000 0.000 0.264 31 E C -1.538 174.982 176.600 -0.134 0.000 1.055 31 E CA -0.732 55.669 56.400 0.002 0.000 0.957 31 E CB 0.510 30.209 29.700 -0.001 0.000 0.952 31 E HN 0.050 nan 8.360 nan 0.000 0.448 32 P HA 0.002 nan 4.420 nan 0.000 0.262 32 P C 0.369 177.534 177.300 -0.224 0.000 1.304 32 P CA 0.444 63.382 63.100 -0.269 0.000 0.859 32 P CB 0.099 31.623 31.700 -0.294 0.000 1.310 33 Y N 0.930 121.323 120.300 0.155 0.000 2.200 33 Y HA 0.074 4.624 4.550 0.000 0.000 0.290 33 Y C 1.650 177.788 175.900 0.396 0.000 1.137 33 Y CA 0.841 59.099 58.100 0.263 0.000 1.163 33 Y CB -0.342 38.233 38.460 0.192 0.000 0.988 33 Y HN -0.131 nan 8.280 nan 0.000 0.518 34 I N 0.180 121.013 120.570 0.439 0.000 2.478 34 I HA 0.196 4.366 4.170 0.000 0.000 0.287 34 I C -0.161 176.133 176.117 0.295 0.000 1.042 34 I CA -1.080 60.495 61.300 0.458 0.000 1.067 34 I CB 1.682 39.999 38.000 0.528 0.000 1.233 34 I HN -0.085 nan 8.210 nan 0.000 0.431 35 S N 4.410 120.256 115.700 0.244 0.000 2.566 35 S HA 0.202 4.672 4.470 0.000 0.000 0.280 35 S C 1.271 175.980 174.600 0.182 0.000 1.343 35 S CA 0.160 58.457 58.200 0.161 0.000 1.036 35 S CB 1.490 64.760 63.200 0.117 0.000 0.866 35 S HN 0.760 nan 8.310 nan 0.000 0.526 36 A N 1.244 124.147 122.820 0.138 0.000 1.969 36 A HA -0.037 4.283 4.320 0.000 0.000 0.218 36 A C 2.146 179.797 177.584 0.111 0.000 1.169 36 A CA 1.439 53.566 52.037 0.151 0.000 0.635 36 A CB -0.976 18.098 19.000 0.123 0.000 0.810 36 A HN 1.030 nan 8.150 nan 0.000 0.445 37 E N -0.239 120.014 120.200 0.088 0.000 2.106 37 E HA -0.068 4.282 4.350 0.000 0.000 0.192 37 E C 0.735 177.390 176.600 0.091 0.000 0.984 37 E CA 0.164 56.599 56.400 0.058 0.000 0.806 37 E CB -0.158 29.574 29.700 0.053 0.000 0.750 37 E HN 0.637 nan 8.360 nan 0.000 0.458 41 L N 1.118 122.335 121.223 -0.010 0.000 2.012 41 L HA -0.197 4.143 4.340 0.000 0.000 0.210 41 L C 2.377 179.383 176.870 0.227 0.000 1.073 41 L CA 2.151 57.024 54.840 0.055 0.000 0.748 41 L CB -0.640 41.481 42.059 0.104 0.000 0.891 41 L HN 0.433 nan 8.230 nan 0.000 0.431 42 H N -1.536 117.722 119.070 0.313 0.000 2.290 42 H HA -0.253 4.304 4.556 0.000 0.000 0.298 42 H C 2.473 178.097 175.328 0.493 0.000 1.087 42 H CA 1.887 58.250 56.048 0.525 0.000 1.291 42 H CB 0.150 30.351 29.762 0.731 0.000 1.369 42 H HN 0.357 nan 8.280 nan 0.000 0.492 43 H N 0.373 119.642 119.070 0.332 0.000 2.284 43 H HA -0.081 4.475 4.556 0.000 0.000 0.304 43 H C 2.157 177.538 175.328 0.088 0.000 1.069 43 H CA 1.575 57.724 56.048 0.168 0.000 1.327 43 H CB 0.193 29.901 29.762 -0.090 0.000 1.387 43 H HN 0.493 nan 8.280 nan 0.000 0.498 44 Q N -0.266 119.528 119.800 -0.011 0.000 2.167 44 Q HA -0.088 4.252 4.340 0.000 0.000 0.202 44 Q C 2.047 177.952 176.000 -0.159 0.000 0.970 44 Q CA 0.991 56.723 55.803 -0.119 0.000 0.855 44 Q CB 0.413 29.090 28.738 -0.101 0.000 0.911 44 Q HN 0.295 nan 8.270 nan 0.000 0.438 45 K N -0.872 119.428 120.400 -0.167 0.000 2.214 45 K HA 0.075 4.395 4.320 0.000 0.000 0.210 45 K C 1.932 178.289 176.600 -0.405 0.000 1.036 45 K CA 0.686 56.791 56.287 -0.303 0.000 0.958 45 K CB -0.356 31.899 32.500 -0.409 0.000 0.973 45 K HN 0.233 nan 8.250 nan 0.000 0.466 46 H N 0.410 119.343 119.070 -0.229 0.000 2.276 46 H HA -0.082 4.474 4.556 0.000 0.000 0.301 46 H C 2.229 177.168 175.328 -0.648 0.000 1.073 46 H CA 1.681 57.441 56.048 -0.480 0.000 1.311 46 H CB -0.462 29.028 29.762 -0.452 0.000 1.379 46 H HN 0.433 nan 8.280 nan 0.000 0.494 47 H N 0.496 119.412 119.070 -0.258 0.000 2.319 47 H HA -0.192 4.364 4.556 0.000 0.000 0.299 47 H C 2.504 177.706 175.328 -0.210 0.000 1.092 47 H CA 1.391 57.315 56.048 -0.207 0.000 1.302 47 H CB 0.378 30.202 29.762 0.103 0.000 1.373 47 H HN 0.163 nan 8.280 nan 0.000 0.497 48 Q N 0.592 120.291 119.800 -0.167 0.000 2.152 48 Q HA -0.097 4.243 4.340 0.000 0.000 0.206 48 Q C 2.437 178.319 176.000 -0.197 0.000 0.985 48 Q CA 1.830 57.500 55.803 -0.222 0.000 0.863 48 Q CB -0.784 27.820 28.738 -0.224 0.000 0.904 48 Q HN 0.576 nan 8.270 nan 0.000 0.422 49 G N -1.330 107.297 108.800 -0.289 0.000 2.422 49 G HA2 -0.229 3.731 3.960 0.000 0.000 0.218 49 G HA3 -0.229 3.731 3.960 0.000 0.000 0.218 49 G C 0.772 175.616 174.900 -0.094 0.000 1.140 49 G CA 0.870 45.824 45.100 -0.244 0.000 0.775 49 G HN 0.402 nan 8.290 nan 0.000 0.545 50 Y N 0.597 120.972 120.300 0.124 0.000 2.263 50 Y HA 0.025 4.575 4.550 0.000 0.000 0.292 50 Y C 2.920 178.837 175.900 0.028 0.000 1.130 50 Y CA -0.146 58.072 58.100 0.196 0.000 1.179 50 Y CB -0.933 37.590 38.460 0.105 0.000 0.998 50 Y HN 0.033 nan 8.280 nan 0.000 0.532 51 V N 0.835 120.777 119.914 0.047 0.000 2.287 51 V HA -0.316 3.804 4.120 0.000 0.000 0.248 51 V C 2.023 178.062 176.094 -0.091 0.000 1.053 51 V CA 2.105 64.314 62.300 -0.153 0.000 1.027 51 V CB -0.626 31.046 31.823 -0.252 0.000 0.646 51 V HN 0.437 nan 8.190 nan 0.000 0.447 52 N N 1.075 119.719 118.700 -0.094 0.000 2.120 52 N HA -0.127 4.613 4.740 0.000 0.000 0.188 52 N C 1.935 177.350 175.510 -0.158 0.000 1.024 52 N CA 1.746 54.735 53.050 -0.101 0.000 0.852 52 N CB -0.880 37.547 38.487 -0.099 0.000 1.003 52 N HN 0.525 nan 8.380 nan 0.000 0.424 53 G N 0.676 109.294 108.800 -0.304 0.000 2.422 53 G HA2 -0.155 3.805 3.960 0.000 0.000 0.218 53 G HA3 -0.155 3.805 3.960 0.000 0.000 0.218 53 G C 1.688 176.342 174.900 -0.411 0.000 1.146 53 G CA 1.204 45.829 45.100 -0.791 0.000 0.769 53 G HN 0.469 nan 8.290 nan 0.000 0.547 54 A N 1.345 124.081 122.820 -0.140 0.000 1.877 54 A HA -0.092 4.228 4.320 0.000 0.000 0.216 54 A C 2.300 179.909 177.584 0.043 0.000 1.186 54 A CA 1.841 53.871 52.037 -0.011 0.000 0.620 54 A CB -0.441 18.487 19.000 -0.120 0.000 0.822 54 A HN 0.349 nan 8.150 nan 0.000 0.443 55 N N 0.491 119.218 118.700 0.044 0.000 2.188 55 N HA -0.095 4.645 4.740 0.000 0.000 0.184 55 N C 1.921 177.450 175.510 0.032 0.000 1.018 55 N CA 1.473 54.566 53.050 0.073 0.000 0.858 55 N CB -0.606 37.909 38.487 0.047 0.000 0.989 55 N HN 0.468 nan 8.380 nan 0.000 0.426 56 A N 1.228 124.038 122.820 -0.017 0.000 1.883 56 A HA -0.050 4.270 4.320 0.000 0.000 0.217 56 A C 2.394 179.989 177.584 0.019 0.000 1.186 56 A CA 2.129 54.157 52.037 -0.014 0.000 0.624 56 A CB -0.857 18.110 19.000 -0.054 0.000 0.822 56 A HN 0.330 nan 8.150 nan 0.000 0.444 57 A N -0.584 122.254 122.820 0.030 0.000 1.898 57 A HA 0.021 4.341 4.320 0.000 0.000 0.216 57 A C 2.166 179.798 177.584 0.080 0.000 1.181 57 A CA 1.394 53.471 52.037 0.068 0.000 0.620 57 A CB -0.563 18.499 19.000 0.104 0.000 0.819 57 A HN 0.464 nan 8.150 nan 0.000 0.442 58 L N -0.839 120.438 121.223 0.091 0.000 2.083 58 L HA -0.181 4.159 4.340 0.000 0.000 0.209 58 L C 2.622 179.545 176.870 0.088 0.000 1.083 58 L CA 1.608 56.512 54.840 0.107 0.000 0.752 58 L CB -0.308 41.834 42.059 0.138 0.000 0.899 58 L HN 0.412 nan 8.230 nan 0.000 0.433 59 E N 0.588 120.829 120.200 0.069 0.000 2.150 59 E HA -0.183 4.167 4.350 0.000 0.000 0.193 59 E C 2.026 178.667 176.600 0.069 0.000 0.985 59 E CA 1.303 57.737 56.400 0.058 0.000 0.814 59 E CB 0.079 29.803 29.700 0.039 0.000 0.752 59 E HN 0.292 nan 8.360 nan 0.000 0.466 60 K N -0.242 120.201 120.400 0.071 0.000 2.097 60 K HA -0.043 4.277 4.320 0.000 0.000 0.205 60 K C 2.188 178.865 176.600 0.127 0.000 1.050 60 K CA 1.085 57.420 56.287 0.080 0.000 0.938 60 K CB -0.123 32.412 32.500 0.058 0.000 0.718 60 K HN 0.180 nan 8.250 nan 0.000 0.442 61 L N 0.926 122.229 121.223 0.133 0.000 2.093 61 L HA -0.148 4.192 4.340 0.000 0.000 0.208 61 L C 2.561 179.560 176.870 0.214 0.000 1.085 61 L CA 1.140 56.102 54.840 0.203 0.000 0.755 61 L CB -0.217 41.938 42.059 0.161 0.000 0.904 61 L HN 0.261 nan 8.230 nan 0.000 0.435 62 E N 0.371 120.648 120.200 0.130 0.000 2.107 62 E HA -0.211 4.139 4.350 0.000 0.000 0.191 62 E C 2.102 178.744 176.600 0.071 0.000 0.982 62 E CA 0.915 57.364 56.400 0.082 0.000 0.809 62 E CB 0.206 29.941 29.700 0.057 0.000 0.756 62 E HN 0.356 nan 8.360 nan 0.000 0.459 63 K N -0.210 120.246 120.400 0.094 0.000 2.147 63 K HA -0.152 4.169 4.320 0.000 0.000 0.205 63 K C 1.963 178.633 176.600 0.117 0.000 1.049 63 K CA 1.199 57.536 56.287 0.085 0.000 0.936 63 K CB -0.206 32.346 32.500 0.087 0.000 0.722 63 K HN 0.157 nan 8.250 nan 0.000 0.446 64 F N 1.853 121.814 119.950 0.018 0.000 2.128 64 F HA -0.062 4.465 4.527 0.000 0.000 0.295 64 F C 1.946 177.756 175.800 0.017 0.000 1.100 64 F CA 1.181 59.191 58.000 0.018 0.000 1.260 64 F CB -0.086 38.927 39.000 0.021 0.000 1.009 64 F HN -0.206 nan 8.300 nan 0.000 0.476 65 R N 0.514 120.857 120.500 -0.261 0.000 2.096 65 R HA -0.099 4.241 4.340 0.000 0.000 0.235 65 R C 1.982 178.142 176.300 -0.233 0.000 1.127 65 R CA 1.539 57.431 56.100 -0.347 0.000 0.968 65 R CB -0.351 29.887 30.300 -0.103 0.000 0.861 65 R HN 0.283 nan 8.270 nan 0.000 0.440 66 K N -0.365 119.961 120.400 -0.123 0.000 2.525 66 K HA 0.034 4.354 4.320 0.000 0.000 0.192 66 K C 0.860 177.408 176.600 -0.088 0.000 1.029 66 K CA 0.591 56.830 56.287 -0.080 0.000 1.029 66 K CB 0.413 32.893 32.500 -0.033 0.000 0.814 66 K HN 0.407 nan 8.250 nan 0.000 0.503 67 G N 1.797 110.516 108.800 -0.135 0.000 2.155 67 G HA2 -0.308 3.652 3.960 0.000 0.000 0.257 67 G HA3 -0.308 3.652 3.960 0.000 0.000 0.257 67 G C 0.430 175.315 174.900 -0.026 0.000 0.983 67 G CA 0.539 45.580 45.100 -0.099 0.000 0.676 67 G HN 0.469 nan 8.290 nan 0.000 0.528 68 E N -0.145 120.052 120.200 -0.004 0.000 2.481 68 E HA 0.486 4.836 4.350 0.000 0.000 0.195 68 E C 1.068 177.697 176.600 0.048 0.000 1.047 68 E CA 0.720 57.133 56.400 0.020 0.000 0.867 68 E CB 0.193 29.904 29.700 0.019 0.000 0.858 68 E HN 1.140 nan 8.360 nan 0.000 0.513 69 A N -0.014 122.856 122.820 0.084 0.000 2.567 69 A HA 0.291 4.611 4.320 0.000 0.000 0.291 69 A C -1.069 176.637 177.584 0.204 0.000 1.048 69 A CA -0.916 51.189 52.037 0.112 0.000 0.661 69 A CB 1.112 20.169 19.000 0.096 0.000 1.288 69 A HN -0.116 nan 8.150 nan 0.000 0.424 70 Q N -0.250 119.647 119.800 0.162 0.000 2.189 70 Q HA 0.718 5.058 4.340 0.000 0.000 0.193 70 Q C -0.678 175.370 176.000 0.080 0.000 1.034 70 Q CA -0.251 55.662 55.803 0.183 0.000 1.062 70 Q CB 1.529 30.323 28.738 0.094 0.000 1.118 70 Q HN 0.832 nan 8.270 nan 0.000 0.569 71 I N -0.099 120.413 120.570 -0.097 0.000 2.842 71 I HA 0.090 4.260 4.170 0.000 0.000 0.297 71 I C -1.508 174.486 176.117 -0.205 0.000 1.380 71 I CA -0.404 60.770 61.300 -0.210 0.000 1.018 71 I CB 2.384 40.099 38.000 -0.474 0.000 1.311 71 I HN 0.431 nan 8.210 nan 0.000 0.439 72 D N 6.741 127.063 120.400 -0.130 0.000 2.494 72 D HA 0.118 4.758 4.640 0.000 0.000 0.217 72 D C 0.947 177.177 176.300 -0.116 0.000 1.153 72 D CA -0.151 53.791 54.000 -0.097 0.000 0.954 72 D CB 0.836 41.605 40.800 -0.051 0.000 1.034 72 D HN 0.529 nan 8.370 nan 0.000 0.518 73 I N 4.001 124.471 120.570 -0.167 0.000 2.264 73 I HA -0.215 3.955 4.170 0.000 0.000 0.248 73 I C 2.301 178.376 176.117 -0.071 0.000 1.111 73 I CA 1.367 62.574 61.300 -0.155 0.000 1.382 73 I CB -0.115 37.776 38.000 -0.182 0.000 1.060 73 I HN 0.333 nan 8.210 nan 0.000 0.418 74 R N 0.236 120.705 120.500 -0.051 0.000 2.066 74 R HA -0.141 4.199 4.340 0.000 0.000 0.232 74 R C 2.273 178.568 176.300 -0.009 0.000 1.131 74 R CA 1.511 57.597 56.100 -0.023 0.000 0.955 74 R CB -0.426 29.862 30.300 -0.020 0.000 0.851 74 R HN 0.424 nan 8.270 nan 0.000 0.432 75 A N 0.285 123.097 122.820 -0.014 0.000 1.858 75 A HA -0.107 4.213 4.320 0.000 0.000 0.216 75 A C 2.262 179.859 177.584 0.022 0.000 1.190 75 A CA 1.701 53.739 52.037 0.001 0.000 0.617 75 A CB -0.670 18.328 19.000 -0.004 0.000 0.827 75 A HN 0.232 nan 8.150 nan 0.000 0.443 76 V N 0.169 120.089 119.914 0.010 0.000 2.515 76 V HA -0.202 3.918 4.120 0.000 0.000 0.250 76 V C 2.427 178.555 176.094 0.055 0.000 1.058 76 V CA 1.676 63.996 62.300 0.033 0.000 1.064 76 V CB -0.666 31.160 31.823 0.005 0.000 0.675 76 V HN 0.535 nan 8.190 nan 0.000 0.461 77 L N -0.836 120.407 121.223 0.035 0.000 2.313 77 L HA -0.043 4.297 4.340 0.000 0.000 0.214 77 L C 2.686 179.599 176.870 0.072 0.000 1.119 77 L CA 1.043 55.913 54.840 0.051 0.000 0.809 77 L CB -0.434 41.643 42.059 0.030 0.000 0.933 77 L HN 0.260 nan 8.230 nan 0.000 0.449 78 R N -0.103 120.437 120.500 0.066 0.000 2.073 78 R HA -0.109 4.231 4.340 0.000 0.000 0.229 78 R C 1.841 178.221 176.300 0.134 0.000 1.120 78 R CA 1.185 57.332 56.100 0.079 0.000 0.967 78 R CB -0.128 30.198 30.300 0.043 0.000 0.862 78 R HN 0.279 nan 8.270 nan 0.000 0.436 79 D N 0.947 121.436 120.400 0.149 0.000 2.104 79 D HA -0.175 4.465 4.640 0.000 0.000 0.194 79 D C 1.850 178.360 176.300 0.349 0.000 0.994 79 D CA 0.934 55.094 54.000 0.268 0.000 0.830 79 D CB -0.269 40.682 40.800 0.252 0.000 0.959 79 D HN 0.028 nan 8.370 nan 0.000 0.452 80 L N 0.854 122.210 121.223 0.222 0.000 1.970 80 L HA -0.198 4.143 4.340 0.000 0.000 0.212 80 L C 2.374 179.334 176.870 0.150 0.000 1.071 80 L CA 2.022 56.968 54.840 0.177 0.000 0.751 80 L CB -1.180 40.948 42.059 0.116 0.000 0.889 80 L HN -0.040 nan 8.230 nan 0.000 0.432 81 S N -1.293 114.484 115.700 0.128 0.000 2.365 81 S HA -0.296 4.174 4.470 0.000 0.000 0.225 81 S C 2.068 176.735 174.600 0.112 0.000 1.039 81 S CA 1.761 60.020 58.200 0.099 0.000 1.033 81 S CB -0.821 62.441 63.200 0.103 0.000 0.887 81 S HN 0.525 nan 8.310 nan 0.000 0.447 82 F N 1.661 121.622 119.950 0.019 0.000 2.046 82 F HA -0.116 4.411 4.527 0.000 0.000 0.297 82 F C 2.131 177.902 175.800 -0.050 0.000 1.123 82 F CA 2.509 60.493 58.000 -0.025 0.000 1.199 82 F CB -1.019 37.906 39.000 -0.125 0.000 0.972 82 F HN 0.385 nan 8.300 nan 0.000 0.474 83 H N -0.703 118.399 119.070 0.054 0.000 2.357 83 H HA -0.132 4.424 4.556 0.000 0.000 0.301 83 H C 1.990 177.231 175.328 -0.145 0.000 1.082 83 H CA 1.683 57.707 56.048 -0.041 0.000 1.342 83 H CB -0.480 29.385 29.762 0.171 0.000 1.389 83 H HN 0.344 nan 8.280 nan 0.000 0.511 84 L N 0.853 122.065 121.223 -0.018 0.000 2.042 84 L HA -0.191 4.149 4.340 0.000 0.000 0.210 84 L C 1.410 178.162 176.870 -0.196 0.000 1.076 84 L CA 1.820 56.562 54.840 -0.163 0.000 0.749 84 L CB -0.439 41.531 42.059 -0.150 0.000 0.893 84 L HN 0.190 nan 8.230 nan 0.000 0.432 85 N N -0.784 117.782 118.700 -0.222 0.000 2.216 85 N HA -0.070 4.670 4.740 0.000 0.000 0.183 85 N C 1.794 177.002 175.510 -0.503 0.000 1.017 85 N CA 1.003 53.871 53.050 -0.304 0.000 0.861 85 N CB -0.429 37.959 38.487 -0.165 0.000 0.986 85 N HN 0.491 nan 8.380 nan 0.000 0.428 86 G N -0.014 108.356 108.800 -0.716 0.000 2.440 86 G HA2 -0.340 3.620 3.960 0.000 0.000 0.218 86 G HA3 -0.340 3.620 3.960 0.000 0.000 0.218 86 G C 1.377 176.002 174.900 -0.459 0.000 1.154 86 G CA 1.228 45.531 45.100 -1.328 0.000 0.767 86 G HN 0.381 nan 8.290 nan 0.000 0.552 87 H N 0.758 119.670 119.070 -0.263 0.000 2.326 87 H HA 0.092 4.648 4.556 0.000 0.000 0.301 87 H C 2.535 177.814 175.328 -0.082 0.000 1.081 87 H CA 1.450 57.495 56.048 -0.005 0.000 1.334 87 H CB -0.334 29.461 29.762 0.054 0.000 1.385 87 H HN 0.322 nan 8.280 nan 0.000 0.504 88 I N -0.043 120.329 120.570 -0.330 0.000 2.163 88 I HA -0.295 3.875 4.170 0.000 0.000 0.243 88 I C 2.368 178.232 176.117 -0.421 0.000 1.085 88 I CA 1.323 62.399 61.300 -0.373 0.000 1.347 88 I CB -0.285 37.526 38.000 -0.315 0.000 1.044 88 I HN 0.255 nan 8.210 nan 0.000 0.408 89 L N -0.609 120.258 121.223 -0.593 0.000 2.093 89 L HA -0.219 4.121 4.340 0.000 0.000 0.208 89 L C 2.491 178.939 176.870 -0.703 0.000 1.085 89 L CA 1.376 55.687 54.840 -0.881 0.000 0.755 89 L CB -0.777 40.242 42.059 -1.733 0.000 0.904 89 L HN 0.298 nan 8.230 nan 0.000 0.435 90 H N -1.308 117.434 119.070 -0.547 0.000 2.462 90 H HA -0.062 4.494 4.556 0.000 0.000 0.292 90 H C 2.512 177.510 175.328 -0.549 0.000 1.049 90 H CA 1.283 56.961 56.048 -0.617 0.000 1.334 90 H CB 0.191 29.323 29.762 -1.050 0.000 1.404 90 H HN 0.161 nan 8.280 nan 0.000 0.544 91 S N -0.208 115.398 115.700 -0.157 0.000 2.402 91 S HA -0.083 4.387 4.470 0.000 0.000 0.229 91 S C 2.065 176.684 174.600 0.031 0.000 1.021 91 S CA 0.965 59.216 58.200 0.085 0.000 0.974 91 S CB -0.032 63.142 63.200 -0.044 0.000 0.800 91 S HN 0.337 nan 8.310 nan 0.000 0.484 92 I N 0.072 120.597 120.570 -0.075 0.000 2.406 92 I HA -0.086 4.084 4.170 0.000 0.000 0.249 92 I C 2.065 178.227 176.117 0.075 0.000 1.122 92 I CA 0.768 62.062 61.300 -0.010 0.000 1.431 92 I CB -0.275 37.687 38.000 -0.063 0.000 1.087 92 I HN 0.202 nan 8.210 nan 0.000 0.424 93 F N 1.393 121.227 119.950 -0.192 0.000 2.069 93 F HA -0.221 4.306 4.527 0.000 0.000 0.298 93 F C 2.090 177.905 175.800 0.025 0.000 1.113 93 F CA 1.389 59.303 58.000 -0.144 0.000 1.214 93 F CB -0.707 38.058 39.000 -0.391 0.000 0.978 93 F HN 0.025 nan 8.300 nan 0.000 0.474 94 W N 1.587 122.992 121.300 0.175 0.000 2.329 94 W HA -0.188 4.472 4.660 0.000 0.000 0.324 94 W C -0.087 176.466 176.519 0.057 0.000 1.222 94 W CA 0.930 58.310 57.345 0.059 0.000 1.270 94 W CB -2.311 27.193 29.460 0.073 0.000 1.167 94 W HN 0.020 nan 8.180 nan 0.000 0.467 95 P HA -0.142 nan 4.420 nan 0.000 0.225 95 P C -0.009 177.361 177.300 0.116 0.000 1.148 95 P CA 1.254 64.455 63.100 0.168 0.000 0.779 95 P CB -0.322 31.450 31.700 0.120 0.000 0.780 99 P HA 0.329 nan 4.420 nan 0.000 0.267 99 P C -2.534 174.730 177.300 -0.059 0.000 1.200 99 P CA -0.487 62.532 63.100 -0.134 0.000 0.772 99 P CB -0.213 31.439 31.700 -0.081 0.000 0.855 100 P HA 0.048 nan 4.420 nan 0.000 0.261 100 P C 0.923 178.234 177.300 0.019 0.000 1.183 100 P CA 1.496 64.613 63.100 0.029 0.000 0.761 100 P CB 0.070 31.864 31.700 0.157 0.000 0.785 101 G N 3.251 112.056 108.800 0.008 0.000 3.038 101 G HA2 -0.196 3.764 3.960 0.000 0.000 0.197 101 G HA3 -0.196 3.764 3.960 0.000 0.000 0.197 101 G C 1.208 176.113 174.900 0.008 0.000 1.925 101 G CA -0.057 45.050 45.100 0.013 0.000 1.405 101 G HN 0.473 nan 8.290 nan 0.000 0.524 102 K N 2.433 122.832 120.400 -0.002 0.000 2.155 102 K HA 0.197 4.517 4.320 0.000 0.000 0.203 102 K C 1.362 177.954 176.600 -0.013 0.000 1.052 102 K CA 1.560 57.848 56.287 0.001 0.000 0.948 102 K CB -0.618 31.884 32.500 0.002 0.000 0.728 102 K HN 0.639 nan 8.250 nan 0.000 0.448 103 G N -0.867 107.902 108.800 -0.053 0.000 2.471 103 G HA2 0.519 4.479 3.960 0.000 0.000 0.332 103 G HA3 0.519 4.479 3.960 0.000 0.000 0.332 103 G C -0.357 174.493 174.900 -0.083 0.000 1.176 103 G CA 0.043 45.074 45.100 -0.115 0.000 0.949 103 G HN 0.436 nan 8.290 nan 0.000 0.488 104 G N -1.358 107.381 108.800 -0.101 0.000 2.710 104 G HA2 0.536 4.497 3.960 0.000 0.000 0.668 104 G HA3 0.536 4.497 3.960 0.000 0.000 0.668 104 G C 0.716 175.721 174.900 0.174 0.000 1.320 104 G CA 0.462 45.559 45.100 -0.005 0.000 0.860 104 G HN 2.875 nan 8.290 nan 0.000 0.538 105 G N -0.820 108.077 108.800 0.160 0.000 2.642 105 G HA2 0.148 4.108 3.960 0.000 0.000 0.231 105 G HA3 0.148 4.108 3.960 0.000 0.000 0.231 105 G C -0.003 174.921 174.900 0.039 0.000 1.338 105 G CA 0.718 45.878 45.100 0.101 0.000 0.883 105 G HN 1.369 nan 8.290 nan 0.000 0.570 106 K N 1.508 121.750 120.400 -0.264 0.000 2.095 106 K HA 0.584 4.904 4.320 0.000 0.000 0.252 106 K C -2.144 173.824 176.600 -1.053 0.000 0.977 106 K CA -1.232 54.547 56.287 -0.846 0.000 0.900 106 K CB 1.651 33.759 32.500 -0.654 0.000 1.060 106 K HN 0.478 nan 8.250 nan 0.000 0.449 107 P HA 0.204 nan 4.420 nan 0.000 0.286 107 P C -0.701 176.193 177.300 -0.678 0.000 1.261 107 P CA -0.435 61.866 63.100 -1.331 0.000 0.821 107 P CB 1.582 32.184 31.700 -1.830 0.000 1.013 108 G N -0.185 108.384 108.800 -0.385 0.000 2.735 108 G HA2 0.675 4.635 3.960 0.000 0.000 0.301 108 G HA3 0.675 4.635 3.960 0.000 0.000 0.301 108 G C -0.027 174.775 174.900 -0.164 0.000 1.279 108 G CA -0.422 44.532 45.100 -0.244 0.000 1.019 108 G HN 0.800 nan 8.290 nan 0.000 0.497 109 G N -0.152 108.578 108.800 -0.117 0.000 2.553 109 G HA2 -0.207 3.753 3.960 0.000 0.000 0.242 109 G HA3 -0.207 3.753 3.960 0.000 0.000 0.242 109 G C 1.017 175.875 174.900 -0.070 0.000 1.277 109 G CA 0.454 45.510 45.100 -0.075 0.000 0.910 109 G HN 0.724 nan 8.290 nan 0.000 0.576 110 K N -0.670 119.706 120.400 -0.040 0.000 2.063 110 K HA -0.044 4.276 4.320 0.000 0.000 0.208 110 K C 2.561 179.148 176.600 -0.021 0.000 1.048 110 K CA 1.730 58.002 56.287 -0.024 0.000 0.928 110 K CB -0.594 31.900 32.500 -0.010 0.000 0.713 110 K HN 0.539 nan 8.250 nan 0.000 0.442 111 I N 1.439 121.995 120.570 -0.023 0.000 2.264 111 I HA -0.228 3.942 4.170 0.000 0.000 0.248 111 I C 1.956 177.995 176.117 -0.130 0.000 1.111 111 I CA 1.328 62.612 61.300 -0.027 0.000 1.382 111 I CB -0.511 37.511 38.000 0.037 0.000 1.060 111 I HN 0.127 nan 8.210 nan 0.000 0.418 112 A N -0.315 122.389 122.820 -0.193 0.000 1.898 112 A HA -0.164 4.156 4.320 0.000 0.000 0.216 112 A C 2.023 179.527 177.584 -0.135 0.000 1.181 112 A CA 1.771 53.657 52.037 -0.251 0.000 0.620 112 A CB -0.775 18.054 19.000 -0.286 0.000 0.819 112 A HN 0.458 nan 8.150 nan 0.000 0.442 113 D N 0.360 120.707 120.400 -0.089 0.000 2.077 113 D HA -0.136 4.504 4.640 0.000 0.000 0.193 113 D C 1.967 178.245 176.300 -0.037 0.000 0.989 113 D CA 1.292 55.255 54.000 -0.061 0.000 0.831 113 D CB -0.506 40.265 40.800 -0.048 0.000 0.979 113 D HN 0.409 nan 8.370 nan 0.000 0.449 114 L N 0.636 121.869 121.223 0.016 0.000 2.127 114 L HA -0.151 4.189 4.340 0.000 0.000 0.211 114 L C 2.576 179.577 176.870 0.220 0.000 1.089 114 L CA 0.519 55.428 54.840 0.116 0.000 0.757 114 L CB -0.252 41.970 42.059 0.272 0.000 0.899 114 L HN 0.057 nan 8.230 nan 0.000 0.434 115 I N -0.111 120.539 120.570 0.132 0.000 2.202 115 I HA -0.278 3.892 4.170 0.000 0.000 0.242 115 I C 2.193 178.474 176.117 0.273 0.000 1.091 115 I CA 1.149 62.563 61.300 0.190 0.000 1.368 115 I CB -0.324 37.600 38.000 -0.127 0.000 1.058 115 I HN 0.382 nan 8.210 nan 0.000 0.410 116 N N 1.012 119.775 118.700 0.105 0.000 2.166 116 N HA -0.226 4.514 4.740 0.000 0.000 0.186 116 N C 1.745 177.272 175.510 0.028 0.000 1.019 116 N CA 1.133 54.232 53.050 0.081 0.000 0.856 116 N CB -0.371 38.122 38.487 0.009 0.000 0.993 116 N HN 0.397 nan 8.380 nan 0.000 0.426 117 K N 0.188 120.539 120.400 -0.082 0.000 2.026 117 K HA -0.084 4.236 4.320 0.000 0.000 0.208 117 K C 1.253 177.633 176.600 -0.367 0.000 1.048 117 K CA 1.234 57.340 56.287 -0.302 0.000 0.929 117 K CB -0.078 32.087 32.500 -0.558 0.000 0.713 117 K HN 0.013 nan 8.250 nan 0.000 0.439 118 F N -1.037 118.940 119.950 0.044 0.000 2.619 118 F HA 0.151 4.678 4.527 0.000 0.000 0.293 118 F C 1.280 176.862 175.800 -0.362 0.000 1.119 118 F CA 0.292 58.205 58.000 -0.146 0.000 1.445 118 F CB 0.224 39.113 39.000 -0.185 0.000 1.119 118 F HN -0.051 nan 8.300 nan 0.000 0.573 119 F N -1.238 118.859 119.950 0.244 0.000 2.724 119 F HA 0.423 4.950 4.527 0.000 0.000 0.306 119 F C 2.004 177.883 175.800 0.131 0.000 1.100 119 F CA 0.480 58.609 58.000 0.214 0.000 1.255 119 F CB 0.139 39.319 39.000 0.302 0.000 1.072 119 F HN 0.015 nan 8.300 nan 0.000 0.589 120 G N 0.509 109.439 108.800 0.217 0.000 2.299 120 G HA2 -0.222 3.738 3.960 0.000 0.000 0.237 120 G HA3 -0.222 3.738 3.960 0.000 0.000 0.237 120 G C 0.303 175.278 174.900 0.126 0.000 1.027 120 G CA 0.274 45.449 45.100 0.124 0.000 0.619 120 G HN 0.843 nan 8.290 nan 0.000 0.513 121 S N -1.726 114.089 115.700 0.191 0.000 2.611 121 S HA 0.576 5.046 4.470 0.000 0.000 0.270 121 S C 0.221 174.950 174.600 0.216 0.000 1.131 121 S CA 0.366 58.659 58.200 0.155 0.000 0.826 121 S CB 0.696 63.956 63.200 0.098 0.000 1.095 121 S HN 1.312 nan 8.310 nan 0.000 0.461 122 F N 2.152 122.100 119.950 -0.003 0.000 2.102 122 F HA 0.071 4.598 4.527 0.000 0.000 0.298 122 F C 2.000 177.788 175.800 -0.020 0.000 1.105 122 F CA 2.297 60.278 58.000 -0.032 0.000 1.239 122 F CB -0.799 38.111 39.000 -0.150 0.000 0.991 122 F HN 0.772 nan 8.300 nan 0.000 0.474 123 E N 0.507 120.602 120.200 -0.174 0.000 2.058 123 E HA -0.248 4.102 4.350 0.000 0.000 0.194 123 E C 2.072 178.542 176.600 -0.216 0.000 0.997 123 E CA 1.758 57.977 56.400 -0.301 0.000 0.801 123 E CB -0.487 29.132 29.700 -0.136 0.000 0.746 123 E HN 0.270 nan 8.360 nan 0.000 0.450 124 K N 0.290 120.669 120.400 -0.035 0.000 2.097 124 K HA -0.109 4.211 4.320 0.000 0.000 0.205 124 K C 1.826 178.477 176.600 0.085 0.000 1.050 124 K CA 0.939 57.262 56.287 0.060 0.000 0.938 124 K CB -0.550 32.050 32.500 0.167 0.000 0.718 124 K HN 0.201 nan 8.250 nan 0.000 0.442 125 F N 1.267 121.152 119.950 -0.109 0.000 2.146 125 F HA -0.029 4.498 4.527 0.000 0.000 0.298 125 F C 1.504 177.133 175.800 -0.285 0.000 1.096 125 F CA 1.585 59.345 58.000 -0.400 0.000 1.275 125 F CB -0.131 38.554 39.000 -0.525 0.000 1.008 125 F HN -0.046 nan 8.300 nan 0.000 0.480 126 K N 0.219 120.153 120.400 -0.777 0.000 2.097 126 K HA -0.217 4.103 4.320 0.000 0.000 0.206 126 K C 2.175 178.546 176.600 -0.382 0.000 1.049 126 K CA 1.569 57.288 56.287 -0.947 0.000 0.933 126 K CB -0.336 31.373 32.500 -1.319 0.000 0.717 126 K HN 0.484 nan 8.250 nan 0.000 0.442 127 E N 1.376 121.421 120.200 -0.258 0.000 2.031 127 E HA -0.255 4.095 4.350 0.000 0.000 0.193 127 E C 2.004 178.595 176.600 -0.016 0.000 0.994 127 E CA 1.337 57.682 56.400 -0.091 0.000 0.800 127 E CB 0.088 29.759 29.700 -0.050 0.000 0.752 127 E HN 0.262 nan 8.360 nan 0.000 0.447 128 E N -0.543 119.661 120.200 0.006 0.000 2.038 128 E HA -0.215 4.135 4.350 0.000 0.000 0.195 128 E C 1.946 178.579 176.600 0.055 0.000 1.000 128 E CA 1.299 57.749 56.400 0.083 0.000 0.803 128 E CB -0.263 29.593 29.700 0.259 0.000 0.750 128 E HN 0.295 nan 8.360 nan 0.000 0.448 129 F N 1.064 120.901 119.950 -0.188 0.000 2.075 129 F HA -0.192 4.335 4.527 0.000 0.000 0.297 129 F C 2.509 178.307 175.800 -0.003 0.000 1.113 129 F CA 1.808 59.739 58.000 -0.114 0.000 1.218 129 F CB -0.450 38.394 39.000 -0.260 0.000 0.984 129 F HN -0.031 nan 8.300 nan 0.000 0.472 130 S N -0.091 115.863 115.700 0.424 0.000 2.382 130 S HA -0.212 4.258 4.470 0.000 0.000 0.228 130 S C 1.872 176.523 174.600 0.085 0.000 1.027 130 S CA 1.183 59.574 58.200 0.318 0.000 0.991 130 S CB -0.341 63.088 63.200 0.382 0.000 0.823 130 S HN 0.418 nan 8.310 nan 0.000 0.469 131 Q N 1.094 120.922 119.800 0.046 0.000 2.119 131 Q HA 0.094 4.434 4.340 0.000 0.000 0.201 131 Q C 2.497 178.468 176.000 -0.048 0.000 0.972 131 Q CA 1.395 57.197 55.803 -0.002 0.000 0.847 131 Q CB -0.871 27.869 28.738 0.005 0.000 0.903 131 Q HN 0.567 nan 8.270 nan 0.000 0.433 132 A N 1.068 123.839 122.820 -0.080 0.000 1.902 132 A HA -0.102 4.218 4.320 0.000 0.000 0.217 132 A C 2.319 179.795 177.584 -0.180 0.000 1.181 132 A CA 2.032 53.986 52.037 -0.139 0.000 0.623 132 A CB -0.699 18.179 19.000 -0.203 0.000 0.818 132 A HN 0.359 nan 8.150 nan 0.000 0.443 133 A N -0.196 122.492 122.820 -0.220 0.000 1.898 133 A HA -0.138 4.182 4.320 0.000 0.000 0.216 133 A C 2.083 179.573 177.584 -0.156 0.000 1.181 133 A CA 1.722 53.624 52.037 -0.225 0.000 0.620 133 A CB -0.408 18.440 19.000 -0.254 0.000 0.819 133 A HN 0.539 nan 8.150 nan 0.000 0.442 134 K N -0.228 120.104 120.400 -0.114 0.000 2.283 134 K HA -0.012 4.308 4.320 0.000 0.000 0.202 134 K C 0.318 176.867 176.600 -0.085 0.000 1.048 134 K CA 0.930 57.160 56.287 -0.095 0.000 0.948 134 K CB -0.042 32.420 32.500 -0.063 0.000 0.742 134 K HN 0.360 nan 8.250 nan 0.000 0.458 135 N N 0.994 119.643 118.700 -0.085 0.000 2.321 135 N HA 0.060 4.800 4.740 0.000 0.000 0.242 135 N C -0.900 174.556 175.510 -0.090 0.000 1.141 135 N CA 0.042 53.046 53.050 -0.076 0.000 0.864 135 N CB 1.021 39.472 38.487 -0.059 0.000 1.100 135 N HN -0.130 nan 8.380 nan 0.000 0.510 136 V N 1.370 121.218 119.914 -0.110 0.000 2.508 136 V HA 0.031 4.151 4.120 0.000 0.000 0.281 136 V C 0.741 176.761 176.094 -0.123 0.000 1.041 136 V CA -0.311 61.914 62.300 -0.125 0.000 1.016 136 V CB 1.300 33.033 31.823 -0.149 0.000 0.984 136 V HN 0.207 nan 8.190 nan 0.000 0.478 137 E N 4.349 124.477 120.200 -0.120 0.000 2.152 137 E HA 0.495 4.845 4.350 0.000 0.000 0.285 137 E C 0.667 177.171 176.600 -0.160 0.000 1.043 137 E CA 0.710 57.040 56.400 -0.117 0.000 0.839 137 E CB 0.514 30.156 29.700 -0.097 0.000 1.069 137 E HN 0.968 nan 8.360 nan 0.000 0.399 138 G N 2.244 110.940 108.800 -0.173 0.000 2.542 138 G HA2 -0.264 3.696 3.960 0.000 0.000 0.235 138 G HA3 -0.264 3.696 3.960 0.000 0.000 0.235 138 G C -0.152 174.535 174.900 -0.356 0.000 1.286 138 G CA -0.345 44.609 45.100 -0.243 0.000 0.904 138 G HN 1.067 nan 8.290 nan 0.000 0.577 139 V N -0.956 118.609 119.914 -0.582 0.000 2.743 139 V HA 0.971 5.091 4.120 0.000 0.000 0.301 139 V C 1.011 176.593 176.094 -0.854 0.000 1.057 139 V CA 1.004 62.719 62.300 -0.974 0.000 1.006 139 V CB 0.820 31.486 31.823 -1.929 0.000 1.024 139 V HN 2.819 nan 8.190 nan 0.000 0.473 140 G N 1.912 110.279 108.800 -0.721 0.000 2.356 140 G HA2 0.459 4.419 3.960 0.000 0.000 0.281 140 G HA3 0.459 4.419 3.960 0.000 0.000 0.281 140 G C -2.275 172.594 174.900 -0.050 0.000 1.246 140 G CA -0.449 44.569 45.100 -0.138 0.000 0.889 140 G HN 0.907 nan 8.290 nan 0.000 0.486 141 W N -0.675 120.558 121.300 -0.112 0.000 3.047 141 W HA 0.808 5.468 4.660 0.000 0.000 0.341 141 W C -0.065 176.296 176.519 -0.263 0.000 1.225 141 W CA -0.424 56.817 57.345 -0.173 0.000 1.150 141 W CB 1.895 31.263 29.460 -0.154 0.000 1.470 141 W HN 1.053 nan 8.180 nan 0.000 0.578 142 A N 2.310 125.066 122.820 -0.106 0.000 2.331 142 A HA 0.944 5.264 4.320 0.000 0.000 0.320 142 A C -0.968 176.389 177.584 -0.378 0.000 1.138 142 A CA -0.760 51.001 52.037 -0.460 0.000 0.790 142 A CB 0.651 19.137 19.000 -0.856 0.000 1.206 142 A HN 0.783 nan 8.150 nan 0.000 0.470 143 I N -0.353 120.044 120.570 -0.288 0.000 2.994 143 I HA 0.796 4.966 4.170 0.000 0.000 0.306 143 I C -1.669 174.607 176.117 0.265 0.000 1.195 143 I CA -1.206 60.160 61.300 0.110 0.000 1.001 143 I CB 2.086 40.144 38.000 0.096 0.000 1.244 143 I HN 0.524 nan 8.210 nan 0.000 0.437 144 L N 5.690 127.223 121.223 0.516 0.000 2.313 144 L HA 0.821 5.161 4.340 0.000 0.000 0.283 144 L C -0.637 176.431 176.870 0.329 0.000 1.013 144 L CA -0.412 54.734 54.840 0.510 0.000 0.816 144 L CB 1.650 44.113 42.059 0.673 0.000 1.236 144 L HN 0.659 nan 8.230 nan 0.000 0.419 145 V N 2.429 122.499 119.914 0.260 0.000 3.074 145 V HA 0.590 4.710 4.120 0.000 0.000 0.314 145 V C -1.338 174.874 176.094 0.197 0.000 1.117 145 V CA -0.905 61.512 62.300 0.196 0.000 1.014 145 V CB 1.622 33.520 31.823 0.124 0.000 1.057 145 V HN 0.767 nan 8.190 nan 0.000 0.438 146 Y N 1.403 121.742 120.300 0.066 0.000 2.328 146 Y HA 0.602 5.152 4.550 0.000 0.000 0.337 146 Y C 0.150 176.054 175.900 0.007 0.000 1.008 146 Y CA -0.575 57.544 58.100 0.032 0.000 1.129 146 Y CB 1.468 39.955 38.460 0.046 0.000 1.185 146 Y HN 0.898 nan 8.280 nan 0.000 0.476 147 E N 8.961 128.802 120.200 -0.598 0.000 2.014 147 E HA 0.233 4.583 4.350 0.000 0.000 0.275 147 E C -2.203 174.005 176.600 -0.653 0.000 0.997 147 E CA -2.377 53.753 56.400 -0.451 0.000 0.804 147 E CB 1.472 30.988 29.700 -0.308 0.000 1.090 147 E HN 0.566 nan 8.360 nan 0.000 0.401 148 P HA -0.180 nan 4.420 nan 0.000 0.216 148 P C 1.482 178.725 177.300 -0.096 0.000 1.153 148 P CA 0.577 63.589 63.100 -0.146 0.000 0.858 148 P CB 0.237 31.957 31.700 0.033 0.000 0.789 149 L N -0.119 121.047 121.223 -0.095 0.000 1.989 149 L HA -0.140 4.200 4.340 0.000 0.000 0.211 149 L C 1.507 178.342 176.870 -0.059 0.000 1.071 149 L CA 2.151 56.958 54.840 -0.056 0.000 0.749 149 L CB -0.997 41.032 42.059 -0.050 0.000 0.890 149 L HN -0.125 nan 8.230 nan 0.000 0.431 150 E N -0.008 120.131 120.200 -0.102 0.000 2.548 150 E HA 0.104 4.454 4.350 0.000 0.000 0.206 150 E C -0.499 176.039 176.600 -0.102 0.000 1.005 150 E CA -0.000 56.354 56.400 -0.077 0.000 0.951 150 E CB 0.095 29.753 29.700 -0.071 0.000 1.035 150 E HN 0.519 nan 8.360 nan 0.000 0.470 151 E N 1.444 121.526 120.200 -0.195 0.000 2.369 151 E HA -0.256 4.094 4.350 0.000 0.000 0.165 151 E C -0.077 176.378 176.600 -0.242 0.000 1.622 151 E CA 0.477 56.730 56.400 -0.245 0.000 0.660 151 E CB -1.557 28.206 29.700 0.106 0.000 1.085 151 E HN 0.396 nan 8.360 nan 0.000 0.346 152 Q N -0.026 119.438 119.800 -0.560 0.000 2.435 152 Q HA 0.623 4.963 4.340 0.000 0.000 0.282 152 Q C -0.982 174.571 176.000 -0.746 0.000 1.020 152 Q CA -1.105 54.206 55.803 -0.820 0.000 0.820 152 Q CB 1.291 29.593 28.738 -0.726 0.000 1.436 152 Q HN 0.216 nan 8.270 nan 0.000 0.395 153 L N 2.159 122.815 121.223 -0.944 0.000 2.380 153 L HA 0.468 4.808 4.340 0.000 0.000 0.273 153 L C -0.592 176.197 176.870 -0.136 0.000 1.138 153 L CA -0.320 54.384 54.840 -0.226 0.000 0.832 153 L CB 0.486 42.650 42.059 0.175 0.000 1.124 153 L HN 0.532 nan 8.230 nan 0.000 0.454 154 L N 4.595 125.865 121.223 0.077 0.000 2.464 154 L HA 0.513 4.853 4.340 0.000 0.000 0.266 154 L C -0.618 176.405 176.870 0.255 0.000 0.965 154 L CA -0.463 54.448 54.840 0.118 0.000 0.833 154 L CB 2.690 44.749 42.059 -0.001 0.000 1.296 154 L HN 0.480 nan 8.230 nan 0.000 0.405 155 I N 3.830 124.592 120.570 0.321 0.000 2.353 155 I HA 0.427 4.597 4.170 0.000 0.000 0.293 155 I C -0.483 175.688 176.117 0.089 0.000 0.992 155 I CA -0.353 61.104 61.300 0.262 0.000 1.268 155 I CB 1.367 39.550 38.000 0.306 0.000 1.387 155 I HN 0.361 nan 8.210 nan 0.000 0.478 156 L N 5.829 127.059 121.223 0.012 0.000 2.333 156 L HA 0.489 4.829 4.340 0.000 0.000 0.263 156 L C -0.530 176.270 176.870 -0.117 0.000 1.014 156 L CA -0.808 54.007 54.840 -0.043 0.000 0.820 156 L CB 2.116 44.156 42.059 -0.031 0.000 1.352 156 L HN 0.522 nan 8.230 nan 0.000 0.421 157 Q N 1.385 121.115 119.800 -0.116 0.000 2.245 157 Q HA 0.577 4.917 4.340 0.000 0.000 0.256 157 Q C -1.431 174.487 176.000 -0.137 0.000 0.942 157 Q CA -0.840 54.884 55.803 -0.132 0.000 0.896 157 Q CB 2.738 31.407 28.738 -0.114 0.000 1.272 157 Q HN 0.286 nan 8.270 nan 0.000 0.442 158 I N 1.924 122.426 120.570 -0.112 0.000 2.466 158 I HA 0.207 4.377 4.170 0.000 0.000 0.289 158 I C -0.384 175.714 176.117 -0.031 0.000 1.026 158 I CA -0.323 60.891 61.300 -0.144 0.000 1.078 158 I CB 2.009 39.874 38.000 -0.225 0.000 1.249 158 I HN 0.509 nan 8.210 nan 0.000 0.429 159 E N 5.976 126.138 120.200 -0.064 0.000 2.231 159 E HA 0.472 4.822 4.350 0.000 0.000 0.277 159 E C -0.062 176.542 176.600 0.006 0.000 0.999 159 E CA -0.603 55.754 56.400 -0.072 0.000 0.827 159 E CB 1.178 30.818 29.700 -0.099 0.000 1.101 159 E HN 0.396 nan 8.360 nan 0.000 0.393 160 K N 0.463 120.817 120.400 -0.077 0.000 1.751 160 K HA -0.350 3.970 4.320 0.000 0.000 0.134 160 K C 0.759 177.635 176.600 0.461 0.000 1.167 160 K CA 1.933 58.293 56.287 0.123 0.000 0.330 160 K CB -0.708 31.958 32.500 0.277 0.000 0.663 160 K HN 0.750 nan 8.250 nan 0.000 0.817 161 H N -0.115 119.234 119.070 0.464 0.000 3.255 161 H HA 0.108 4.664 4.556 0.000 0.000 0.256 161 H C 1.089 176.443 175.328 0.044 0.000 1.049 161 H CA 0.359 56.510 56.048 0.173 0.000 1.202 161 H CB 0.332 29.940 29.762 -0.256 0.000 1.497 161 H HN 0.479 nan 8.280 nan 0.000 0.503 162 N N 0.547 119.370 118.700 0.205 0.000 2.159 162 N HA 0.066 4.806 4.740 0.000 0.000 0.217 162 N C -0.016 175.552 175.510 0.098 0.000 1.223 162 N CA -0.026 53.138 53.050 0.191 0.000 0.896 162 N CB 0.583 39.176 38.487 0.178 0.000 1.064 162 N HN 0.184 nan 8.380 nan 0.000 0.518 166 A N 1.555 124.443 122.820 0.113 0.000 2.310 166 A HA 0.620 4.940 4.320 0.000 0.000 0.300 166 A C 0.590 178.195 177.584 0.035 0.000 1.269 166 A CA 0.152 52.217 52.037 0.046 0.000 0.909 166 A CB -0.138 18.875 19.000 0.022 0.000 1.144 166 A HN 0.740 nan 8.150 nan 0.000 0.540 167 A N 3.539 126.373 122.820 0.024 0.000 2.580 167 A HA 0.361 4.681 4.320 0.000 0.000 0.244 167 A C 0.822 178.408 177.584 0.003 0.000 1.045 167 A CA 0.934 52.978 52.037 0.012 0.000 0.761 167 A CB -0.264 18.742 19.000 0.010 0.000 0.962 167 A HN 1.075 nan 8.150 nan 0.000 0.512 168 D N -1.135 119.264 120.400 -0.002 0.000 2.653 168 D HA -0.186 4.454 4.640 0.000 0.000 0.184 168 D C 0.528 176.836 176.300 0.012 0.000 0.993 168 D CA 1.941 55.944 54.000 0.004 0.000 1.027 168 D CB -1.844 38.961 40.800 0.008 0.000 1.089 168 D HN 1.273 nan 8.370 nan 0.000 0.447 169 A N 0.421 123.247 122.820 0.009 0.000 2.386 169 A HA 0.412 4.732 4.320 0.000 0.000 0.248 169 A C 0.497 178.104 177.584 0.039 0.000 1.082 169 A CA 0.190 52.242 52.037 0.026 0.000 0.789 169 A CB 0.517 19.530 19.000 0.021 0.000 1.025 169 A HN 0.007 nan 8.150 nan 0.000 0.490 170 Q N 1.043 120.897 119.800 0.091 0.000 2.325 170 Q HA 0.372 4.712 4.340 0.000 0.000 0.262 170 Q C -0.796 175.262 176.000 0.097 0.000 0.968 170 Q CA -0.545 55.308 55.803 0.083 0.000 0.877 170 Q CB 1.564 30.371 28.738 0.116 0.000 1.253 170 Q HN 0.430 nan 8.270 nan 0.000 0.448 171 V N 5.194 125.136 119.914 0.048 0.000 2.415 171 V HA 0.031 4.151 4.120 0.000 0.000 0.267 171 V C 1.510 177.662 176.094 0.097 0.000 1.042 171 V CA 0.298 62.639 62.300 0.068 0.000 1.000 171 V CB -0.075 31.742 31.823 -0.011 0.000 1.015 171 V HN 0.704 nan 8.190 nan 0.000 0.478 172 L N 4.776 126.095 121.223 0.160 0.000 2.298 172 L HA 0.325 4.665 4.340 0.000 0.000 0.209 172 L C 0.271 177.248 176.870 0.178 0.000 1.084 172 L CA 0.723 55.661 54.840 0.164 0.000 0.816 172 L CB 0.096 42.275 42.059 0.200 0.000 0.967 172 L HN 0.475 nan 8.230 nan 0.000 0.460 173 L N -0.002 121.372 121.223 0.252 0.000 2.526 173 L HA 0.762 5.102 4.340 0.000 0.000 0.263 173 L C -1.389 175.731 176.870 0.416 0.000 0.943 173 L CA -0.425 54.594 54.840 0.298 0.000 0.859 173 L CB 1.800 44.037 42.059 0.297 0.000 1.313 173 L HN -0.076 nan 8.230 nan 0.000 0.406 174 A N 4.222 127.290 122.820 0.413 0.000 2.393 174 A HA 0.821 5.141 4.320 0.000 0.000 0.306 174 A C -2.020 175.837 177.584 0.455 0.000 1.050 174 A CA -0.485 51.799 52.037 0.411 0.000 0.724 174 A CB 1.602 20.724 19.000 0.204 0.000 1.248 174 A HN 0.825 nan 8.150 nan 0.000 0.424 175 L N 1.914 123.252 121.223 0.192 0.000 2.343 175 L HA 0.549 4.889 4.340 0.000 0.000 0.278 175 L C -0.899 175.723 176.870 -0.414 0.000 0.996 175 L CA -0.354 54.263 54.840 -0.371 0.000 0.831 175 L CB 1.474 42.972 42.059 -0.935 0.000 1.232 175 L HN 0.668 nan 8.230 nan 0.000 0.413 176 D N 3.607 123.433 120.400 -0.957 0.000 2.325 176 D HA 0.211 4.851 4.640 0.000 0.000 0.251 176 D C 0.531 176.476 176.300 -0.592 0.000 1.196 176 D CA 0.017 53.151 54.000 -1.443 0.000 0.866 176 D CB 1.177 40.660 40.800 -2.194 0.000 1.101 176 D HN 0.410 nan 8.370 nan 0.000 0.476 177 V N 1.669 121.316 119.914 -0.446 0.000 3.043 177 V HA 0.401 4.521 4.120 0.000 0.000 0.357 177 V C 0.081 176.098 176.094 -0.129 0.000 1.372 177 V CA -1.069 61.173 62.300 -0.097 0.000 1.214 177 V CB -1.164 30.611 31.823 -0.080 0.000 1.224 177 V HN 0.273 nan 8.190 nan 0.000 0.507 178 W N 1.635 122.557 121.300 -0.629 0.000 2.190 178 W HA 0.359 5.019 4.660 0.000 0.000 0.330 178 W C 1.597 177.628 176.519 -0.813 0.000 1.299 178 W CA 0.040 56.970 57.345 -0.691 0.000 1.215 178 W CB 0.562 29.422 29.460 -0.999 0.000 1.147 178 W HN 0.296 nan 8.180 nan 0.000 0.563 179 E N 0.908 120.807 120.200 -0.502 0.000 2.097 179 E HA -0.327 4.023 4.350 0.000 0.000 0.196 179 E C 1.915 178.047 176.600 -0.779 0.000 1.000 179 E CA 1.876 57.801 56.400 -0.792 0.000 0.804 179 E CB -0.392 29.043 29.700 -0.443 0.000 0.740 179 E HN 0.650 nan 8.360 nan 0.000 0.454 180 H N -0.424 118.396 119.070 -0.416 0.000 2.560 180 H HA 0.137 4.693 4.556 0.000 0.000 0.283 180 H C 1.634 176.675 175.328 -0.478 0.000 1.028 180 H CA 0.843 56.649 56.048 -0.404 0.000 1.221 180 H CB -0.032 29.375 29.762 -0.590 0.000 1.363 180 H HN 0.125 nan 8.280 nan 0.000 0.594 181 A N 0.685 123.070 122.820 -0.726 0.000 2.169 181 A HA 0.007 4.327 4.320 0.000 0.000 0.212 181 A C 1.311 178.663 177.584 -0.386 0.000 1.153 181 A CA 0.724 52.462 52.037 -0.499 0.000 0.756 181 A CB -0.411 18.318 19.000 -0.452 0.000 0.813 181 A HN 0.719 nan 8.150 nan 0.000 0.471 182 Y N -7.578 112.485 120.300 -0.396 0.000 2.580 182 Y HA 0.280 4.830 4.550 0.000 0.000 0.290 182 Y C 1.436 177.353 175.900 0.028 0.000 0.981 182 Y CA -0.601 57.310 58.100 -0.315 0.000 1.120 182 Y CB -0.358 37.534 38.460 -0.947 0.000 1.415 182 Y HN -0.028 nan 8.280 nan 0.000 0.588 183 Y N 2.043 122.122 120.300 -0.370 0.000 2.102 183 Y HA -0.277 4.273 4.550 0.000 0.000 0.280 183 Y C 2.200 178.131 175.900 0.051 0.000 1.178 183 Y CA 2.804 60.852 58.100 -0.086 0.000 1.146 183 Y CB -0.328 38.005 38.460 -0.212 0.000 0.968 183 Y HN 0.228 nan 8.280 nan 0.000 0.504 184 L N -0.443 120.879 121.223 0.165 0.000 2.127 184 L HA -0.292 4.048 4.340 0.000 0.000 0.211 184 L C 2.478 179.374 176.870 0.043 0.000 1.089 184 L CA 1.841 56.749 54.840 0.112 0.000 0.757 184 L CB -0.444 41.680 42.059 0.109 0.000 0.899 184 L HN 0.388 nan 8.230 nan 0.000 0.434 185 Q N -1.083 118.751 119.800 0.057 0.000 2.263 185 Q HA -0.089 4.251 4.340 0.000 0.000 0.196 185 Q C 1.783 177.670 176.000 -0.189 0.000 0.965 185 Q CA 0.780 56.539 55.803 -0.073 0.000 0.851 185 Q CB 0.111 28.805 28.738 -0.073 0.000 0.948 185 Q HN 0.427 nan 8.270 nan 0.000 0.516 186 Y N 0.864 121.193 120.300 0.049 0.000 2.482 186 Y HA 0.112 4.662 4.550 0.000 0.000 0.270 186 Y C 0.431 176.259 175.900 -0.120 0.000 1.152 186 Y CA -0.178 57.932 58.100 0.018 0.000 1.292 186 Y CB 0.475 38.985 38.460 0.083 0.000 1.070 186 Y HN -0.013 nan 8.280 nan 0.000 0.528 187 K N -0.043 120.230 120.400 -0.212 0.000 1.898 187 K HA -0.319 4.001 4.320 0.000 0.000 0.256 187 K C 0.915 177.065 176.600 -0.750 0.000 1.652 187 K CA 1.466 57.265 56.287 -0.814 0.000 0.589 187 K CB -1.667 30.597 32.500 -0.394 0.000 0.785 187 K HN 0.494 nan 8.250 nan 0.000 0.824 188 N N 2.041 120.489 118.700 -0.420 0.000 2.520 188 N HA -0.143 4.597 4.740 0.000 0.000 0.185 188 N C 0.200 175.744 175.510 0.058 0.000 1.068 188 N CA 1.112 54.192 53.050 0.049 0.000 0.911 188 N CB -0.205 38.347 38.487 0.110 0.000 0.961 188 N HN 0.438 nan 8.380 nan 0.000 0.446 189 D N 1.729 122.130 120.400 0.001 0.000 2.600 189 D HA 0.032 4.672 4.640 0.000 0.000 0.226 189 D C 1.346 177.549 176.300 -0.163 0.000 1.119 189 D CA -0.271 53.720 54.000 -0.015 0.000 1.051 189 D CB -0.052 40.782 40.800 0.058 0.000 1.106 189 D HN 0.233 nan 8.370 nan 0.000 0.491 190 R N 1.312 121.600 120.500 -0.353 0.000 2.105 190 R HA -0.120 4.220 4.340 0.000 0.000 0.239 190 R C 1.930 177.998 176.300 -0.388 0.000 1.135 190 R CA 1.610 57.249 56.100 -0.768 0.000 0.967 190 R CB -0.316 29.631 30.300 -0.588 0.000 0.861 190 R HN 0.390 nan 8.270 nan 0.000 0.442 191 G N -0.217 108.462 108.800 -0.200 0.000 2.469 191 G HA2 -0.274 3.686 3.960 0.000 0.000 0.219 191 G HA3 -0.274 3.686 3.960 0.000 0.000 0.219 191 G C 1.426 176.272 174.900 -0.089 0.000 1.150 191 G CA 1.012 46.045 45.100 -0.112 0.000 0.763 191 G HN 0.375 nan 8.290 nan 0.000 0.561 192 S N -0.528 115.139 115.700 -0.056 0.000 2.423 192 S HA -0.075 4.395 4.470 0.000 0.000 0.231 192 S C 1.887 176.383 174.600 -0.173 0.000 1.014 192 S CA 1.032 59.252 58.200 0.034 0.000 0.965 192 S CB -0.317 63.026 63.200 0.239 0.000 0.785 192 S HN 0.568 nan 8.310 nan 0.000 0.495 193 Y N 2.477 122.323 120.300 -0.757 0.000 2.133 193 Y HA -0.115 4.435 4.550 0.000 0.000 0.287 193 Y C 2.120 177.775 175.900 -0.408 0.000 1.134 193 Y CA 1.042 58.464 58.100 -1.130 0.000 1.133 193 Y CB -0.848 36.947 38.460 -1.109 0.000 0.987 193 Y HN 0.013 nan 8.280 nan 0.000 0.502 194 V N 1.178 120.784 119.914 -0.513 0.000 2.287 194 V HA -0.331 3.789 4.120 0.000 0.000 0.248 194 V C 2.156 178.156 176.094 -0.156 0.000 1.053 194 V CA 2.330 64.366 62.300 -0.441 0.000 1.027 194 V CB -0.721 30.969 31.823 -0.221 0.000 0.646 194 V HN 0.437 nan 8.190 nan 0.000 0.447 195 D N -0.069 120.339 120.400 0.013 0.000 2.097 195 D HA -0.140 4.500 4.640 0.000 0.000 0.195 195 D C 2.062 178.514 176.300 0.254 0.000 0.989 195 D CA 1.171 55.314 54.000 0.239 0.000 0.827 195 D CB -0.440 40.464 40.800 0.174 0.000 0.966 195 D HN 0.336 nan 8.370 nan 0.000 0.456 196 N N 0.057 118.846 118.700 0.149 0.000 2.244 196 N HA -0.132 4.608 4.740 0.000 0.000 0.183 196 N C 1.535 177.070 175.510 0.043 0.000 1.016 196 N CA 0.367 53.544 53.050 0.211 0.000 0.866 196 N CB -0.378 38.372 38.487 0.439 0.000 0.980 196 N HN 0.344 nan 8.380 nan 0.000 0.430 197 W N 0.629 121.754 121.300 -0.292 0.000 2.331 197 W HA -0.181 4.479 4.660 0.000 0.000 0.291 197 W C 1.258 177.539 176.519 -0.397 0.000 1.214 197 W CA 1.092 58.184 57.345 -0.422 0.000 1.228 197 W CB -0.781 28.257 29.460 -0.702 0.000 1.135 197 W HN 0.110 nan 8.180 nan 0.000 0.537 198 W N 0.572 121.675 121.300 -0.328 0.000 2.387 198 W HA -0.177 4.483 4.660 0.000 0.000 0.272 198 W C 1.848 178.085 176.519 -0.472 0.000 1.224 198 W CA 1.463 58.519 57.345 -0.482 0.000 1.210 198 W CB -0.979 28.398 29.460 -0.138 0.000 1.125 198 W HN -0.063 nan 8.180 nan 0.000 0.572 199 N N -0.416 118.070 118.700 -0.358 0.000 2.512 199 N HA -0.083 4.657 4.740 0.000 0.000 0.183 199 N C 1.239 176.412 175.510 -0.562 0.000 1.073 199 N CA 1.306 54.026 53.050 -0.550 0.000 0.911 199 N CB 0.004 37.748 38.487 -1.239 0.000 0.964 199 N HN 0.106 nan 8.380 nan 0.000 0.447 200 V N -3.829 115.736 119.914 -0.582 0.000 3.346 200 V HA 0.328 4.448 4.120 0.000 0.000 0.309 200 V C 0.297 176.074 176.094 -0.529 0.000 1.457 200 V CA -0.467 61.567 62.300 -0.444 0.000 1.069 200 V CB -0.246 31.397 31.823 -0.301 0.000 0.944 200 V HN -0.221 nan 8.190 nan 0.000 0.449 201 V N 2.811 122.281 119.914 -0.740 0.000 2.585 201 V HA 0.107 4.228 4.120 0.000 0.000 0.296 201 V C 0.622 176.282 176.094 -0.723 0.000 1.035 201 V CA 0.447 62.202 62.300 -0.909 0.000 1.084 201 V CB 0.721 31.769 31.823 -1.292 0.000 0.953 201 V HN 0.746 nan 8.190 nan 0.000 0.483 202 N N 3.640 122.009 118.700 -0.552 0.000 2.558 202 N HA 0.141 4.881 4.740 0.000 0.000 0.233 202 N C 0.436 175.759 175.510 -0.311 0.000 1.038 202 N CA -0.556 52.304 53.050 -0.317 0.000 0.934 202 N CB 0.383 38.791 38.487 -0.131 0.000 1.175 202 N HN 0.726 nan 8.380 nan 0.000 0.512 203 W N 2.006 123.276 121.300 -0.050 0.000 2.465 203 W HA -0.049 4.611 4.660 0.000 0.000 0.268 203 W C 1.602 178.103 176.519 -0.030 0.000 1.242 203 W CA -0.170 57.149 57.345 -0.044 0.000 1.248 203 W CB 0.225 29.635 29.460 -0.083 0.000 1.118 203 W HN 0.540 nan 8.180 nan 0.000 0.587 204 D N 0.155 120.639 120.400 0.140 0.000 2.117 204 D HA -0.196 4.444 4.640 0.000 0.000 0.198 204 D C 1.461 177.800 176.300 0.065 0.000 0.982 204 D CA 1.819 55.871 54.000 0.087 0.000 0.828 204 D CB -0.514 40.320 40.800 0.056 0.000 0.967 204 D HN 0.248 nan 8.370 nan 0.000 0.464 205 D N 0.158 120.582 120.400 0.039 0.000 2.097 205 D HA -0.131 4.509 4.640 0.000 0.000 0.195 205 D C 2.082 178.411 176.300 0.048 0.000 0.989 205 D CA 0.970 54.990 54.000 0.033 0.000 0.827 205 D CB 0.183 40.991 40.800 0.013 0.000 0.966 205 D HN -0.083 nan 8.370 nan 0.000 0.456 206 V N 0.265 120.213 119.914 0.057 0.000 2.343 206 V HA -0.187 3.933 4.120 0.000 0.000 0.247 206 V C 2.394 178.563 176.094 0.126 0.000 1.051 206 V CA 2.001 64.366 62.300 0.107 0.000 1.036 206 V CB -0.775 31.146 31.823 0.164 0.000 0.654 206 V HN 0.272 nan 8.190 nan 0.000 0.451 207 E N 0.743 121.024 120.200 0.135 0.000 2.077 207 E HA -0.247 4.103 4.350 0.000 0.000 0.193 207 E C 2.191 178.821 176.600 0.050 0.000 0.989 207 E CA 1.555 58.009 56.400 0.089 0.000 0.800 207 E CB -0.273 29.474 29.700 0.079 0.000 0.746 207 E HN 0.441 nan 8.360 nan 0.000 0.452 208 R N 0.082 120.611 120.500 0.048 0.000 2.097 208 R HA -0.081 4.259 4.340 0.000 0.000 0.236 208 R C 2.488 178.802 176.300 0.022 0.000 1.135 208 R CA 2.341 58.459 56.100 0.030 0.000 0.934 208 R CB -0.180 30.140 30.300 0.033 0.000 0.846 208 R HN 0.143 nan 8.270 nan 0.000 0.431 209 R N -0.137 120.383 120.500 0.034 0.000 2.091 209 R HA -0.157 4.183 4.340 0.000 0.000 0.238 209 R C 2.293 178.597 176.300 0.006 0.000 1.136 209 R CA 1.499 57.616 56.100 0.028 0.000 0.959 209 R CB -0.707 29.623 30.300 0.050 0.000 0.856 209 R HN 0.193 nan 8.270 nan 0.000 0.437 210 L N 1.442 122.675 121.223 0.017 0.000 2.079 210 L HA -0.206 4.134 4.340 0.000 0.000 0.210 210 L C 2.112 178.928 176.870 -0.090 0.000 1.081 210 L CA 1.802 56.624 54.840 -0.030 0.000 0.752 210 L CB -0.443 41.628 42.059 0.021 0.000 0.896 210 L HN 0.136 nan 8.230 nan 0.000 0.433 211 Q N 0.010 119.784 119.800 -0.045 0.000 2.096 211 Q HA -0.252 4.088 4.340 0.000 0.000 0.204 211 Q C 2.299 178.257 176.000 -0.069 0.000 0.982 211 Q CA 1.974 57.747 55.803 -0.050 0.000 0.850 211 Q CB -0.251 28.474 28.738 -0.021 0.000 0.901 211 Q HN 0.608 nan 8.270 nan 0.000 0.422 212 K N 0.178 120.544 120.400 -0.057 0.000 2.007 212 K HA -0.014 4.306 4.320 0.000 0.000 0.206 212 K C 2.146 178.691 176.600 -0.092 0.000 1.047 212 K CA 0.988 57.244 56.287 -0.051 0.000 0.937 212 K CB -0.191 32.297 32.500 -0.020 0.000 0.718 212 K HN 0.131 nan 8.250 nan 0.000 0.438 213 A N 1.296 124.033 122.820 -0.139 0.000 1.940 213 A HA -0.183 4.137 4.320 0.000 0.000 0.219 213 A C 2.042 179.300 177.584 -0.543 0.000 1.176 213 A CA 1.299 53.193 52.037 -0.240 0.000 0.631 213 A CB -0.580 18.277 19.000 -0.238 0.000 0.814 213 A HN 0.171 nan 8.150 nan 0.000 0.446 214 L N 0.534 121.422 121.223 -0.560 0.000 2.127 214 L HA -0.154 4.186 4.340 0.000 0.000 0.211 214 L C 1.895 178.660 176.870 -0.175 0.000 1.089 214 L CA 2.030 56.593 54.840 -0.461 0.000 0.757 214 L CB -0.849 41.062 42.059 -0.247 0.000 0.899 214 L HN 0.642 nan 8.230 nan 0.000 0.434 215 N N -0.943 117.691 118.700 -0.111 0.000 2.383 215 N HA 0.005 4.746 4.740 0.000 0.000 0.192 215 N C 0.915 176.426 175.510 0.002 0.000 1.141 215 N CA 0.618 53.648 53.050 -0.033 0.000 0.851 215 N CB 0.118 38.590 38.487 -0.025 0.000 0.976 215 N HN 0.409 nan 8.380 nan 0.000 0.465 216 G N 1.123 109.932 108.800 0.016 0.000 2.160 216 G HA2 -0.264 3.696 3.960 0.000 0.000 0.244 216 G HA3 -0.264 3.696 3.960 0.000 0.000 0.244 216 G C -0.301 174.631 174.900 0.052 0.000 1.022 216 G CA 0.018 45.163 45.100 0.076 0.000 0.741 216 G HN 0.478 nan 8.290 nan 0.000 0.508 217 Q N -1.054 118.760 119.800 0.024 0.000 2.195 217 Q HA 0.715 5.055 4.340 0.000 0.000 0.250 217 Q C 0.675 176.694 176.000 0.031 0.000 0.988 217 Q CA -0.982 54.834 55.803 0.021 0.000 0.911 217 Q CB 1.570 30.311 28.738 0.004 0.000 1.258 217 Q HN 0.396 nan 8.270 nan 0.000 0.475 218 I N 0.849 121.435 120.570 0.027 0.000 2.519 218 I HA 0.201 4.371 4.170 0.000 0.000 0.287 218 I C 0.113 176.242 176.117 0.020 0.000 1.047 218 I CA -0.040 61.277 61.300 0.028 0.000 1.381 218 I CB 1.055 39.068 38.000 0.021 0.000 1.417 218 I HN 0.665 nan 8.210 nan 0.000 0.540 219 A N 6.752 129.585 122.820 0.022 0.000 2.985 219 A HA 0.328 4.648 4.320 0.000 0.000 0.303 219 A C 0.795 178.389 177.584 0.015 0.000 1.048 219 A CA -0.340 51.708 52.037 0.018 0.000 1.016 219 A CB 0.075 19.087 19.000 0.021 0.000 1.118 219 A HN 0.849 nan 8.150 nan 0.000 0.529 220 L N -1.003 120.226 121.223 0.009 0.000 2.200 220 L HA 0.228 4.568 4.340 0.000 0.000 0.200 220 L C 0.367 177.245 176.870 0.013 0.000 1.072 220 L CA 0.710 55.550 54.840 0.001 0.000 0.787 220 L CB 0.031 42.085 42.059 -0.008 0.000 0.957 220 L HN 0.143 nan 8.230 nan 0.000 0.459 221 K N 1.768 122.179 120.400 0.018 0.000 2.276 221 K HA 0.363 4.683 4.320 0.000 0.000 0.285 221 K C -0.375 176.239 176.600 0.022 0.000 1.062 221 K CA -0.436 55.865 56.287 0.024 0.000 0.918 221 K CB 1.415 33.929 32.500 0.023 0.000 1.055 221 K HN 0.123 nan 8.250 nan 0.000 0.477 222 L N 0.000 121.239 121.223 0.026 0.000 2.949 222 L HA 0.000 4.340 4.340 0.000 0.000 0.249 222 L CA 0.000 54.855 54.840 0.025 0.000 0.813 222 L CB 0.000 42.070 42.059 0.019 0.000 0.961 222 L HN 0.000 nan 8.230 nan 0.000 0.502