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_P 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 0.000 174.592 174.600 -0.013 0.000 1.055 12 S CA 0.000 58.192 58.200 -0.013 0.000 1.107 12 S CB 0.000 63.194 63.200 -0.010 0.000 0.593 13 V N 2.415 122.322 119.914 -0.012 0.000 2.376 13 V HA 0.801 5.057 4.120 0.226 0.000 0.287 13 V C -0.032 176.062 176.094 0.000 0.000 1.015 13 V CA 0.154 62.450 62.300 -0.007 0.000 0.834 13 V CB 1.220 33.035 31.823 -0.013 0.000 1.001 13 V HN 1.215 nan 8.190 nan 0.000 0.428 14 T N 0.704 115.260 114.554 0.004 0.000 2.886 14 T HA 0.753 5.239 4.350 0.226 0.000 0.292 14 T C -0.280 174.427 174.700 0.011 0.000 1.012 14 T CA -0.580 61.522 62.100 0.004 0.000 0.982 14 T CB 1.878 70.745 68.868 -0.003 0.000 1.018 14 T HN 0.699 nan 8.240 nan 0.000 0.451 15 T N 0.332 114.894 114.554 0.014 0.000 2.932 15 T HA 0.689 5.174 4.350 0.226 0.000 0.289 15 T C -0.638 174.057 174.700 -0.007 0.000 1.039 15 T CA -1.166 60.948 62.100 0.023 0.000 1.024 15 T CB 1.375 70.274 68.868 0.052 0.000 1.090 15 T HN 0.533 nan 8.240 nan 0.000 0.496 16 K N 2.108 122.488 120.400 -0.032 0.000 2.172 16 K HA 0.489 4.944 4.320 0.226 0.000 0.276 16 K C -0.002 176.486 176.600 -0.187 0.000 1.013 16 K CA -0.801 55.413 56.287 -0.121 0.000 0.913 16 K CB 1.142 33.538 32.500 -0.172 0.000 1.055 16 K HN 0.501 nan 8.250 nan 0.000 0.461 17 R N 1.659 122.040 120.500 -0.199 0.000 2.643 17 R HA 0.400 4.875 4.340 0.226 0.000 0.272 17 R C -0.163 175.930 176.300 -0.345 0.000 0.995 17 R CA -0.735 55.273 56.100 -0.153 0.000 1.032 17 R CB 0.293 30.564 30.300 -0.047 0.000 1.126 17 R HN 0.457 nan 8.270 nan 0.000 0.505 18 Y N -0.709 119.560 120.300 -0.051 0.000 2.496 18 Y HA 0.478 5.164 4.550 0.226 0.000 0.331 18 Y C 0.859 176.670 175.900 -0.149 0.000 1.140 18 Y CA -0.417 57.624 58.100 -0.098 0.000 1.166 18 Y CB 1.744 40.063 38.460 -0.235 0.000 1.249 18 Y HN 0.581 nan 8.280 nan 0.000 0.479 19 T N -0.918 113.636 114.554 -0.001 0.000 2.900 19 T HA 0.478 4.963 4.350 0.226 0.000 0.303 19 T C -1.329 173.357 174.700 -0.024 0.000 1.142 19 T CA -0.960 61.118 62.100 -0.037 0.000 1.007 19 T CB 1.417 70.280 68.868 -0.010 0.000 1.156 19 T HN 0.488 nan 8.240 nan 0.000 0.490 20 L N 3.894 125.060 121.223 -0.096 0.000 2.418 20 L HA 0.424 4.900 4.340 0.226 0.000 0.274 20 L C -2.023 174.844 176.870 -0.006 0.000 1.135 20 L CA -1.154 53.589 54.840 -0.163 0.000 0.870 20 L CB 0.041 41.925 42.059 -0.292 0.000 1.154 20 L HN 0.539 nan 8.230 nan 0.000 0.462 21 P HA 0.407 nan 4.420 nan 0.000 0.282 21 P C -2.810 174.606 177.300 0.194 0.000 1.249 21 P CA -1.800 61.406 63.100 0.177 0.000 0.806 21 P CB 0.627 32.489 31.700 0.269 0.000 0.984 22 P HA 0.210 nan 4.420 nan 0.000 0.274 22 P C 0.026 177.184 177.300 -0.238 0.000 1.231 22 P CA -0.146 62.927 63.100 -0.046 0.000 0.790 22 P CB 0.447 32.102 31.700 -0.076 0.000 0.951 23 L N 3.993 124.869 121.223 -0.579 0.000 2.464 23 L HA 0.137 4.613 4.340 0.226 0.000 0.264 23 L C -1.235 175.232 176.870 -0.672 0.000 1.199 23 L CA -1.305 53.043 54.840 -0.820 0.000 0.818 23 L CB 0.078 41.472 42.059 -1.110 0.000 1.102 23 L HN 0.334 nan 8.230 nan 0.000 0.473 24 P HA 0.022 nan 4.420 nan 0.000 0.245 24 P C -1.379 175.645 177.300 -0.461 0.000 1.212 24 P CA 0.670 63.445 63.100 -0.541 0.000 0.774 24 P CB 0.154 31.623 31.700 -0.385 0.000 0.999 25 Y N -4.066 116.127 120.300 -0.178 0.000 2.725 25 Y HA 0.722 5.411 4.550 0.232 0.000 0.333 25 Y C -0.428 175.315 175.900 -0.261 0.000 1.242 25 Y CA -3.127 54.873 58.100 -0.166 0.000 1.059 25 Y CB -0.039 38.360 38.460 -0.101 0.000 1.306 25 Y HN -0.250 nan 8.280 nan 0.000 0.454 26 A N 0.170 123.033 122.820 0.072 0.000 2.448 26 A HA 0.255 4.710 4.320 0.226 0.000 0.239 26 A C -0.008 177.580 177.584 0.006 0.000 1.080 26 A CA -0.127 51.877 52.037 -0.056 0.000 0.779 26 A CB -0.328 18.676 19.000 0.005 0.000 1.026 26 A HN 0.797 nan 8.150 nan 0.000 0.499 27 Y N 0.677 121.007 120.300 0.050 0.000 2.333 27 Y HA -0.171 4.513 4.550 0.223 0.000 0.290 27 Y C 1.995 177.932 175.900 0.063 0.000 1.144 27 Y CA 2.154 60.282 58.100 0.047 0.000 1.228 27 Y CB -0.359 38.118 38.460 0.029 0.000 0.985 27 Y HN 0.880 nan 8.280 nan 0.000 0.542 28 N N -1.073 117.739 118.700 0.186 0.000 2.236 28 N HA 0.179 5.054 4.740 0.226 0.000 0.196 28 N C 1.324 176.871 175.510 0.061 0.000 1.114 28 N CA 0.613 53.734 53.050 0.119 0.000 0.859 28 N CB -0.393 38.150 38.487 0.093 0.000 0.982 28 N HN 0.063 nan 8.380 nan 0.000 0.493 29 A N 0.562 123.402 122.820 0.033 0.000 2.019 29 A HA 0.070 4.525 4.320 0.226 0.000 0.219 29 A C 1.769 179.286 177.584 -0.111 0.000 1.164 29 A CA 0.754 52.762 52.037 -0.048 0.000 0.644 29 A CB -0.484 18.472 19.000 -0.073 0.000 0.805 29 A HN 0.359 nan 8.150 nan 0.000 0.449 30 L N -0.322 120.845 121.223 -0.094 0.000 2.592 30 L HA 0.106 4.581 4.340 0.226 0.000 0.227 30 L C 0.263 177.203 176.870 0.118 0.000 1.127 30 L CA -0.159 54.661 54.840 -0.033 0.000 0.884 30 L CB -0.310 41.731 42.059 -0.029 0.000 1.065 30 L HN 0.422 nan 8.230 nan 0.000 0.457 31 E N 1.771 122.015 120.200 0.074 0.000 2.408 31 E HA 0.010 4.495 4.350 0.226 0.000 0.259 31 E C -1.373 175.196 176.600 -0.051 0.000 1.110 31 E CA -1.270 55.153 56.400 0.040 0.000 0.929 31 E CB 0.578 30.293 29.700 0.025 0.000 0.971 31 E HN -0.008 nan 8.360 nan 0.000 0.438 32 P HA -0.070 nan 4.420 nan 0.000 0.249 32 P C 0.231 177.432 177.300 -0.165 0.000 1.229 32 P CA 0.781 63.748 63.100 -0.221 0.000 0.788 32 P CB 0.155 31.684 31.700 -0.284 0.000 1.072 33 Y N 1.001 121.398 120.300 0.162 0.000 2.242 33 Y HA 0.055 4.718 4.550 0.189 0.000 0.291 33 Y C 1.635 177.773 175.900 0.398 0.000 1.137 33 Y CA 0.763 59.025 58.100 0.270 0.000 1.181 33 Y CB -0.305 38.276 38.460 0.202 0.000 0.989 33 Y HN -0.110 nan 8.280 nan 0.000 0.527 34 I N 0.049 120.881 120.570 0.437 0.000 2.500 34 I HA 0.188 4.494 4.170 0.226 0.000 0.286 34 I C -0.259 176.034 176.117 0.293 0.000 1.063 34 I CA -1.084 60.487 61.300 0.451 0.000 1.062 34 I CB 1.606 39.915 38.000 0.514 0.000 1.223 34 I HN -0.130 nan 8.210 nan 0.000 0.435 35 S N 4.047 119.891 115.700 0.240 0.000 2.558 35 S HA 0.143 4.748 4.470 0.226 0.000 0.287 35 S C 1.347 176.049 174.600 0.170 0.000 1.321 35 S CA 0.156 58.450 58.200 0.156 0.000 1.048 35 S CB 1.463 64.731 63.200 0.113 0.000 0.844 35 S HN 0.782 nan 8.310 nan 0.000 0.512 36 A N 1.732 124.630 122.820 0.130 0.000 1.933 36 A HA -0.111 4.344 4.320 0.226 0.000 0.218 36 A C 2.161 179.800 177.584 0.091 0.000 1.175 36 A CA 1.631 53.752 52.037 0.140 0.000 0.628 36 A CB -1.053 18.017 19.000 0.117 0.000 0.814 36 A HN 1.037 nan 8.150 nan 0.000 0.444 37 E N -0.126 120.117 120.200 0.071 0.000 2.058 37 E HA -0.135 4.350 4.350 0.226 0.000 0.194 37 E C 0.729 177.374 176.600 0.075 0.000 0.997 37 E CA 0.519 56.943 56.400 0.041 0.000 0.801 37 E CB -0.207 29.521 29.700 0.046 0.000 0.746 37 E HN 0.649 nan 8.360 nan 0.000 0.450 41 L N 0.962 122.164 121.223 -0.035 0.000 1.989 41 L HA -0.204 4.272 4.340 0.226 0.000 0.211 41 L C 2.312 179.301 176.870 0.199 0.000 1.071 41 L CA 2.176 57.038 54.840 0.037 0.000 0.749 41 L CB -0.648 41.461 42.059 0.084 0.000 0.890 41 L HN 0.472 nan 8.230 nan 0.000 0.431 42 H N -1.503 117.722 119.070 0.260 0.000 2.353 42 H HA -0.253 4.437 4.556 0.224 0.000 0.298 42 H C 2.438 178.066 175.328 0.501 0.000 1.103 42 H CA 1.870 58.168 56.048 0.416 0.000 1.293 42 H CB 0.188 30.314 29.762 0.606 0.000 1.372 42 H HN 0.384 nan 8.280 nan 0.000 0.501 43 H N 0.097 119.389 119.070 0.371 0.000 2.306 43 H HA -0.048 4.643 4.556 0.226 0.000 0.307 43 H C 2.053 177.458 175.328 0.129 0.000 1.061 43 H CA 1.196 57.397 56.048 0.255 0.000 1.359 43 H CB 0.333 30.086 29.762 -0.014 0.000 1.407 43 H HN 0.477 nan 8.280 nan 0.000 0.517 44 Q N -0.142 119.641 119.800 -0.027 0.000 2.230 44 Q HA -0.067 4.408 4.340 0.226 0.000 0.202 44 Q C 2.006 177.904 176.000 -0.171 0.000 0.963 44 Q CA 0.848 56.558 55.803 -0.155 0.000 0.866 44 Q CB 0.465 29.150 28.738 -0.088 0.000 0.931 44 Q HN 0.239 nan 8.270 nan 0.000 0.452 45 K N -0.673 119.627 120.400 -0.165 0.000 2.214 45 K HA 0.076 4.531 4.320 0.226 0.000 0.210 45 K C 1.955 178.326 176.600 -0.382 0.000 1.036 45 K CA 0.815 56.928 56.287 -0.290 0.000 0.958 45 K CB -0.370 31.900 32.500 -0.384 0.000 0.973 45 K HN 0.229 nan 8.250 nan 0.000 0.466 46 H N 0.271 119.224 119.070 -0.195 0.000 2.276 46 H HA -0.083 4.609 4.556 0.226 0.000 0.301 46 H C 2.226 177.181 175.328 -0.623 0.000 1.073 46 H CA 1.719 57.517 56.048 -0.416 0.000 1.311 46 H CB -0.479 29.022 29.762 -0.436 0.000 1.379 46 H HN 0.442 nan 8.280 nan 0.000 0.494 47 H N 0.503 119.408 119.070 -0.276 0.000 2.352 47 H HA -0.199 4.492 4.556 0.225 0.000 0.299 47 H C 2.528 177.723 175.328 -0.221 0.000 1.097 47 H CA 1.468 57.359 56.048 -0.262 0.000 1.311 47 H CB 0.378 30.208 29.762 0.114 0.000 1.377 47 H HN 0.176 nan 8.280 nan 0.000 0.504 48 Q N 0.581 120.283 119.800 -0.163 0.000 2.112 48 Q HA -0.102 4.373 4.340 0.226 0.000 0.206 48 Q C 2.538 178.424 176.000 -0.190 0.000 0.987 48 Q CA 1.948 57.620 55.803 -0.218 0.000 0.858 48 Q CB -0.900 27.701 28.738 -0.229 0.000 0.905 48 Q HN 0.575 nan 8.270 nan 0.000 0.420 49 G N -1.040 107.593 108.800 -0.277 0.000 2.469 49 G HA2 -0.271 3.824 3.960 0.226 0.000 0.220 49 G HA3 -0.271 3.824 3.960 0.226 0.000 0.220 49 G C 0.854 175.684 174.900 -0.117 0.000 1.136 49 G CA 1.150 46.105 45.100 -0.242 0.000 0.759 49 G HN 0.442 nan 8.290 nan 0.000 0.562 50 Y N 0.452 120.815 120.300 0.106 0.000 2.314 50 Y HA 0.033 4.717 4.550 0.224 0.000 0.293 50 Y C 2.928 178.828 175.900 -0.001 0.000 1.129 50 Y CA -0.101 58.104 58.100 0.175 0.000 1.201 50 Y CB -0.903 37.585 38.460 0.047 0.000 0.999 50 Y HN 0.051 nan 8.280 nan 0.000 0.541 51 V N 0.560 120.508 119.914 0.057 0.000 2.295 51 V HA -0.290 3.965 4.120 0.226 0.000 0.246 51 V C 2.033 178.060 176.094 -0.112 0.000 1.049 51 V CA 1.994 64.219 62.300 -0.124 0.000 1.024 51 V CB -0.599 31.112 31.823 -0.187 0.000 0.648 51 V HN 0.389 nan 8.190 nan 0.000 0.447 52 N N 1.085 119.713 118.700 -0.120 0.000 2.069 52 N HA -0.130 4.746 4.740 0.226 0.000 0.191 52 N C 1.918 177.306 175.510 -0.204 0.000 1.031 52 N CA 1.790 54.761 53.050 -0.132 0.000 0.852 52 N CB -0.924 37.490 38.487 -0.121 0.000 1.018 52 N HN 0.508 nan 8.380 nan 0.000 0.423 53 G N 0.495 109.036 108.800 -0.433 0.000 2.418 53 G HA2 -0.156 3.939 3.960 0.226 0.000 0.217 53 G HA3 -0.156 3.939 3.960 0.226 0.000 0.217 53 G C 1.666 176.347 174.900 -0.365 0.000 1.158 53 G CA 1.277 45.847 45.100 -0.885 0.000 0.771 53 G HN 0.467 nan 8.290 nan 0.000 0.545 54 A N 1.535 124.257 122.820 -0.164 0.000 1.865 54 A HA -0.147 4.309 4.320 0.226 0.000 0.217 54 A C 2.294 179.888 177.584 0.017 0.000 1.191 54 A CA 2.018 54.043 52.037 -0.021 0.000 0.623 54 A CB -0.612 18.311 19.000 -0.128 0.000 0.826 54 A HN 0.344 nan 8.150 nan 0.000 0.444 55 N N 0.386 119.095 118.700 0.015 0.000 2.205 55 N HA -0.120 4.755 4.740 0.226 0.000 0.186 55 N C 1.805 177.332 175.510 0.027 0.000 1.015 55 N CA 1.515 54.596 53.050 0.053 0.000 0.862 55 N CB -0.587 37.917 38.487 0.028 0.000 0.986 55 N HN 0.510 nan 8.380 nan 0.000 0.429 56 A N 0.879 123.691 122.820 -0.013 0.000 1.898 56 A HA 0.051 4.507 4.320 0.226 0.000 0.216 56 A C 2.369 179.974 177.584 0.035 0.000 1.181 56 A CA 1.850 53.886 52.037 -0.001 0.000 0.620 56 A CB -0.794 18.187 19.000 -0.032 0.000 0.819 56 A HN 0.308 nan 8.150 nan 0.000 0.442 57 A N -0.385 122.467 122.820 0.052 0.000 1.898 57 A HA 0.003 4.458 4.320 0.226 0.000 0.216 57 A C 2.145 179.779 177.584 0.082 0.000 1.181 57 A CA 1.424 53.509 52.037 0.080 0.000 0.620 57 A CB -0.577 18.489 19.000 0.111 0.000 0.819 57 A HN 0.457 nan 8.150 nan 0.000 0.442 58 L N -0.832 120.446 121.223 0.090 0.000 2.141 58 L HA -0.172 4.303 4.340 0.226 0.000 0.209 58 L C 2.606 179.527 176.870 0.086 0.000 1.094 58 L CA 1.545 56.447 54.840 0.103 0.000 0.763 58 L CB -0.334 41.804 42.059 0.132 0.000 0.908 58 L HN 0.437 nan 8.230 nan 0.000 0.437 59 E N 0.799 121.040 120.200 0.069 0.000 2.072 59 E HA -0.206 4.279 4.350 0.226 0.000 0.191 59 E C 2.056 178.697 176.600 0.069 0.000 0.985 59 E CA 1.503 57.937 56.400 0.057 0.000 0.801 59 E CB 0.054 29.778 29.700 0.040 0.000 0.750 59 E HN 0.283 nan 8.360 nan 0.000 0.452 60 K N -0.199 120.244 120.400 0.072 0.000 2.057 60 K HA -0.075 4.381 4.320 0.226 0.000 0.207 60 K C 2.282 178.957 176.600 0.125 0.000 1.049 60 K CA 1.370 57.706 56.287 0.081 0.000 0.931 60 K CB -0.213 32.323 32.500 0.060 0.000 0.714 60 K HN 0.163 nan 8.250 nan 0.000 0.440 61 L N 0.902 122.201 121.223 0.128 0.000 2.056 61 L HA -0.172 4.304 4.340 0.226 0.000 0.207 61 L C 2.580 179.575 176.870 0.208 0.000 1.078 61 L CA 1.213 56.169 54.840 0.193 0.000 0.749 61 L CB -0.316 41.835 42.059 0.153 0.000 0.901 61 L HN 0.257 nan 8.230 nan 0.000 0.433 62 E N 0.579 120.856 120.200 0.128 0.000 2.058 62 E HA -0.259 4.226 4.350 0.226 0.000 0.194 62 E C 2.149 178.794 176.600 0.075 0.000 0.997 62 E CA 1.408 57.859 56.400 0.086 0.000 0.801 62 E CB 0.127 29.863 29.700 0.059 0.000 0.746 62 E HN 0.361 nan 8.360 nan 0.000 0.450 63 K N -0.276 120.179 120.400 0.091 0.000 2.103 63 K HA -0.175 4.281 4.320 0.226 0.000 0.207 63 K C 2.029 178.689 176.600 0.100 0.000 1.048 63 K CA 1.342 57.676 56.287 0.078 0.000 0.930 63 K CB -0.298 32.251 32.500 0.082 0.000 0.716 63 K HN 0.178 nan 8.250 nan 0.000 0.444 64 F N 2.119 122.081 119.950 0.019 0.000 2.113 64 F HA -0.107 4.555 4.527 0.226 0.000 0.297 64 F C 1.970 177.781 175.800 0.017 0.000 1.103 64 F CA 1.302 59.313 58.000 0.019 0.000 1.248 64 F CB -0.093 38.920 39.000 0.022 0.000 0.999 64 F HN -0.189 nan 8.300 nan 0.000 0.475 65 R N 0.437 120.806 120.500 -0.219 0.000 2.120 65 R HA -0.096 4.380 4.340 0.226 0.000 0.234 65 R C 1.895 178.063 176.300 -0.220 0.000 1.123 65 R CA 1.456 57.377 56.100 -0.300 0.000 0.975 65 R CB -0.358 29.898 30.300 -0.073 0.000 0.866 65 R HN 0.279 nan 8.270 nan 0.000 0.446 66 K N -0.124 120.204 120.400 -0.120 0.000 2.525 66 K HA 0.041 4.496 4.320 0.226 0.000 0.192 66 K C 0.767 177.310 176.600 -0.094 0.000 1.029 66 K CA 0.535 56.774 56.287 -0.081 0.000 1.029 66 K CB 0.406 32.886 32.500 -0.033 0.000 0.814 66 K HN 0.392 nan 8.250 nan 0.000 0.503 67 G N 1.924 110.629 108.800 -0.159 0.000 2.168 67 G HA2 -0.312 3.784 3.960 0.226 0.000 0.257 67 G HA3 -0.312 3.784 3.960 0.226 0.000 0.257 67 G C 0.411 175.284 174.900 -0.045 0.000 0.997 67 G CA 0.645 45.668 45.100 -0.127 0.000 0.708 67 G HN 0.501 nan 8.290 nan 0.000 0.520 68 E N -0.345 119.845 120.200 -0.017 0.000 2.474 68 E HA 0.518 5.003 4.350 0.226 0.000 0.194 68 E C 1.111 177.740 176.600 0.048 0.000 1.041 68 E CA 0.649 57.058 56.400 0.015 0.000 0.874 68 E CB 0.372 30.082 29.700 0.016 0.000 0.914 68 E HN 0.940 nan 8.360 nan 0.000 0.498 69 A N 0.280 123.153 122.820 0.088 0.000 2.599 69 A HA 0.445 4.900 4.320 0.226 0.000 0.290 69 A C -1.321 176.400 177.584 0.229 0.000 1.101 69 A CA -0.924 51.190 52.037 0.128 0.000 0.674 69 A CB 1.348 20.420 19.000 0.119 0.000 1.277 69 A HN -0.126 nan 8.150 nan 0.000 0.419 70 Q N -0.165 119.739 119.800 0.174 0.000 2.193 70 Q HA 0.718 5.194 4.340 0.226 0.000 0.246 70 Q C -1.004 175.039 176.000 0.071 0.000 0.959 70 Q CA -0.344 55.566 55.803 0.178 0.000 0.904 70 Q CB 2.123 30.916 28.738 0.091 0.000 1.238 70 Q HN 0.715 nan 8.270 nan 0.000 0.469 71 I N 0.569 121.071 120.570 -0.114 0.000 2.644 71 I HA 0.130 4.435 4.170 0.226 0.000 0.291 71 I C -1.300 174.672 176.117 -0.242 0.000 1.180 71 I CA -0.534 60.613 61.300 -0.254 0.000 1.040 71 I CB 2.120 39.769 38.000 -0.584 0.000 1.255 71 I HN 0.451 nan 8.210 nan 0.000 0.422 72 D N 7.215 127.531 120.400 -0.141 0.000 2.422 72 D HA 0.075 4.850 4.640 0.226 0.000 0.227 72 D C 0.874 177.099 176.300 -0.126 0.000 1.190 72 D CA -0.080 53.856 54.000 -0.106 0.000 0.905 72 D CB 1.059 41.826 40.800 -0.055 0.000 1.034 72 D HN 0.536 nan 8.370 nan 0.000 0.507 73 I N 4.814 125.285 120.570 -0.164 0.000 2.226 73 I HA -0.183 4.122 4.170 0.226 0.000 0.245 73 I C 2.389 178.465 176.117 -0.069 0.000 1.100 73 I CA 1.264 62.475 61.300 -0.148 0.000 1.374 73 I CB -0.186 37.716 38.000 -0.162 0.000 1.057 73 I HN 0.415 nan 8.210 nan 0.000 0.413 74 R N 0.264 120.735 120.500 -0.049 0.000 2.105 74 R HA -0.182 4.293 4.340 0.226 0.000 0.239 74 R C 2.221 178.514 176.300 -0.012 0.000 1.135 74 R CA 1.569 57.655 56.100 -0.023 0.000 0.967 74 R CB -0.380 29.908 30.300 -0.020 0.000 0.861 74 R HN 0.453 nan 8.270 nan 0.000 0.442 75 A N 0.099 122.909 122.820 -0.018 0.000 1.858 75 A HA -0.099 4.357 4.320 0.226 0.000 0.216 75 A C 2.244 179.838 177.584 0.018 0.000 1.190 75 A CA 1.635 53.670 52.037 -0.002 0.000 0.617 75 A CB -0.599 18.397 19.000 -0.008 0.000 0.827 75 A HN 0.224 nan 8.150 nan 0.000 0.443 76 V N 0.147 120.065 119.914 0.005 0.000 2.427 76 V HA -0.191 4.064 4.120 0.226 0.000 0.248 76 V C 2.477 178.602 176.094 0.051 0.000 1.051 76 V CA 1.682 64.001 62.300 0.030 0.000 1.048 76 V CB -0.685 31.141 31.823 0.005 0.000 0.666 76 V HN 0.531 nan 8.190 nan 0.000 0.456 77 L N -0.796 120.446 121.223 0.031 0.000 2.217 77 L HA -0.083 4.392 4.340 0.226 0.000 0.211 77 L C 2.721 179.630 176.870 0.066 0.000 1.107 77 L CA 1.198 56.065 54.840 0.046 0.000 0.783 77 L CB -0.508 41.567 42.059 0.027 0.000 0.919 77 L HN 0.224 nan 8.230 nan 0.000 0.442 78 R N 0.085 120.620 120.500 0.058 0.000 2.081 78 R HA -0.150 4.326 4.340 0.226 0.000 0.235 78 R C 1.907 178.280 176.300 0.121 0.000 1.131 78 R CA 1.584 57.726 56.100 0.069 0.000 0.960 78 R CB -0.207 30.114 30.300 0.035 0.000 0.856 78 R HN 0.319 nan 8.270 nan 0.000 0.436 79 D N 0.664 121.145 120.400 0.135 0.000 2.097 79 D HA -0.168 4.607 4.640 0.226 0.000 0.195 79 D C 1.818 178.301 176.300 0.305 0.000 0.989 79 D CA 0.867 55.010 54.000 0.238 0.000 0.827 79 D CB -0.336 40.604 40.800 0.234 0.000 0.966 79 D HN 0.040 nan 8.370 nan 0.000 0.456 80 L N 0.670 122.013 121.223 0.201 0.000 2.012 80 L HA -0.176 4.299 4.340 0.226 0.000 0.210 80 L C 2.287 179.234 176.870 0.129 0.000 1.073 80 L CA 1.791 56.726 54.840 0.159 0.000 0.748 80 L CB -0.943 41.178 42.059 0.103 0.000 0.891 80 L HN -0.053 nan 8.230 nan 0.000 0.431 81 S N -1.311 114.462 115.700 0.121 0.000 2.348 81 S HA -0.260 4.346 4.470 0.226 0.000 0.221 81 S C 2.042 176.710 174.600 0.114 0.000 1.033 81 S CA 1.533 59.789 58.200 0.094 0.000 1.010 81 S CB -0.742 62.518 63.200 0.100 0.000 0.891 81 S HN 0.548 nan 8.310 nan 0.000 0.442 82 F N 1.663 121.626 119.950 0.022 0.000 2.069 82 F HA -0.095 4.566 4.527 0.225 0.000 0.298 82 F C 2.114 177.895 175.800 -0.031 0.000 1.113 82 F CA 2.451 60.449 58.000 -0.004 0.000 1.214 82 F CB -0.995 37.958 39.000 -0.079 0.000 0.978 82 F HN 0.377 nan 8.300 nan 0.000 0.474 83 H N -0.798 118.281 119.070 0.014 0.000 2.326 83 H HA -0.137 4.555 4.556 0.225 0.000 0.301 83 H C 2.013 177.236 175.328 -0.175 0.000 1.081 83 H CA 1.637 57.627 56.048 -0.098 0.000 1.334 83 H CB -0.428 29.415 29.762 0.135 0.000 1.385 83 H HN 0.322 nan 8.280 nan 0.000 0.504 84 L N 1.012 122.219 121.223 -0.028 0.000 2.042 84 L HA -0.190 4.285 4.340 0.226 0.000 0.210 84 L C 1.381 178.130 176.870 -0.201 0.000 1.076 84 L CA 1.804 56.543 54.840 -0.169 0.000 0.749 84 L CB -0.580 41.366 42.059 -0.188 0.000 0.893 84 L HN 0.189 nan 8.230 nan 0.000 0.432 85 N N -0.716 117.847 118.700 -0.229 0.000 2.216 85 N HA -0.080 4.795 4.740 0.226 0.000 0.183 85 N C 1.793 176.999 175.510 -0.508 0.000 1.017 85 N CA 1.105 53.974 53.050 -0.302 0.000 0.861 85 N CB -0.479 37.912 38.487 -0.161 0.000 0.986 85 N HN 0.496 nan 8.380 nan 0.000 0.428 86 G N -0.333 108.003 108.800 -0.773 0.000 2.442 86 G HA2 -0.322 3.774 3.960 0.226 0.000 0.219 86 G HA3 -0.322 3.774 3.960 0.226 0.000 0.219 86 G C 1.374 175.972 174.900 -0.504 0.000 1.141 86 G CA 1.173 45.423 45.100 -1.417 0.000 0.763 86 G HN 0.415 nan 8.290 nan 0.000 0.554 87 H N 0.518 119.402 119.070 -0.310 0.000 2.372 87 H HA 0.169 4.861 4.556 0.225 0.000 0.301 87 H C 2.414 177.681 175.328 -0.102 0.000 1.065 87 H CA 1.083 57.098 56.048 -0.056 0.000 1.364 87 H CB -0.192 29.579 29.762 0.015 0.000 1.406 87 H HN 0.327 nan 8.280 nan 0.000 0.521 88 I N -0.083 120.248 120.570 -0.399 0.000 2.202 88 I HA -0.230 4.075 4.170 0.226 0.000 0.242 88 I C 2.210 178.067 176.117 -0.434 0.000 1.091 88 I CA 1.045 62.089 61.300 -0.426 0.000 1.368 88 I CB -0.225 37.577 38.000 -0.331 0.000 1.058 88 I HN 0.234 nan 8.210 nan 0.000 0.410 89 L N -0.341 120.533 121.223 -0.582 0.000 2.141 89 L HA -0.218 4.257 4.340 0.226 0.000 0.209 89 L C 2.536 178.974 176.870 -0.719 0.000 1.094 89 L CA 1.320 55.650 54.840 -0.850 0.000 0.763 89 L CB -0.733 40.334 42.059 -1.653 0.000 0.908 89 L HN 0.293 nan 8.230 nan 0.000 0.437 90 H N -1.199 117.507 119.070 -0.606 0.000 2.363 90 H HA -0.080 4.611 4.556 0.225 0.000 0.301 90 H C 2.509 177.518 175.328 -0.533 0.000 1.074 90 H CA 1.506 57.166 56.048 -0.646 0.000 1.354 90 H CB 0.062 29.186 29.762 -1.063 0.000 1.397 90 H HN 0.147 nan 8.280 nan 0.000 0.516 91 S N -0.224 115.389 115.700 -0.145 0.000 2.419 91 S HA -0.105 4.500 4.470 0.226 0.000 0.235 91 S C 2.002 176.627 174.600 0.041 0.000 1.019 91 S CA 1.077 59.335 58.200 0.095 0.000 0.982 91 S CB -0.095 63.090 63.200 -0.025 0.000 0.789 91 S HN 0.336 nan 8.310 nan 0.000 0.490 92 I N -0.416 120.114 120.570 -0.066 0.000 2.585 92 I HA -0.011 4.294 4.170 0.226 0.000 0.254 92 I C 1.999 178.162 176.117 0.077 0.000 1.129 92 I CA 0.496 61.793 61.300 -0.005 0.000 1.455 92 I CB -0.257 37.708 38.000 -0.058 0.000 1.111 92 I HN 0.193 nan 8.210 nan 0.000 0.433 93 F N 1.599 121.443 119.950 -0.177 0.000 2.091 93 F HA -0.244 4.414 4.527 0.219 0.000 0.299 93 F C 2.090 177.933 175.800 0.072 0.000 1.103 93 F CA 1.537 59.471 58.000 -0.110 0.000 1.228 93 F CB -0.667 38.123 39.000 -0.349 0.000 0.984 93 F HN 0.034 nan 8.300 nan 0.000 0.477 94 W N 1.361 122.738 121.300 0.129 0.000 2.332 94 W HA -0.175 4.616 4.660 0.219 0.000 0.321 94 W C -0.201 176.331 176.519 0.021 0.000 1.219 94 W CA 0.838 58.193 57.345 0.016 0.000 1.277 94 W CB -2.225 27.249 29.460 0.024 0.000 1.161 94 W HN 0.043 nan 8.180 nan 0.000 0.476 95 P HA -0.071 nan 4.420 nan 0.000 0.237 95 P C -0.230 177.127 177.300 0.096 0.000 1.178 95 P CA 1.008 64.192 63.100 0.140 0.000 0.766 95 P CB -0.237 31.520 31.700 0.095 0.000 0.876 99 P HA 0.215 nan 4.420 nan 0.000 0.263 99 P C -2.462 174.808 177.300 -0.049 0.000 1.175 99 P CA 0.027 63.050 63.100 -0.129 0.000 0.761 99 P CB -0.285 31.369 31.700 -0.077 0.000 0.794 100 P HA -0.037 nan 4.420 nan 0.000 0.261 100 P C 1.058 178.378 177.300 0.033 0.000 1.173 100 P CA 1.793 64.924 63.100 0.052 0.000 0.760 100 P CB 0.060 31.872 31.700 0.187 0.000 0.783 101 G N 3.204 112.018 108.800 0.023 0.000 3.597 101 G HA2 -0.253 3.842 3.960 0.226 0.000 0.202 101 G HA3 -0.253 3.842 3.960 0.226 0.000 0.202 101 G C 1.261 176.169 174.900 0.013 0.000 1.702 101 G CA 0.253 45.366 45.100 0.022 0.000 1.354 101 G HN 0.554 nan 8.290 nan 0.000 0.609 102 K N 2.164 122.567 120.400 0.006 0.000 2.283 102 K HA 0.211 4.666 4.320 0.226 0.000 0.202 102 K C 1.178 177.776 176.600 -0.003 0.000 1.048 102 K CA 1.387 57.678 56.287 0.007 0.000 0.948 102 K CB -0.346 32.160 32.500 0.009 0.000 0.742 102 K HN 0.683 nan 8.250 nan 0.000 0.458 103 G N -0.681 108.102 108.800 -0.029 0.000 2.481 103 G HA2 0.559 4.654 3.960 0.226 0.000 0.315 103 G HA3 0.559 4.654 3.960 0.226 0.000 0.315 103 G C -0.601 174.268 174.900 -0.052 0.000 1.231 103 G CA -0.115 44.941 45.100 -0.073 0.000 0.968 103 G HN 0.392 nan 8.290 nan 0.000 0.482 104 G N -1.181 107.596 108.800 -0.038 0.000 2.434 104 G HA2 0.578 4.674 3.960 0.226 0.000 0.671 104 G HA3 0.578 4.674 3.960 0.226 0.000 0.671 104 G C 0.650 175.645 174.900 0.159 0.000 1.280 104 G CA 0.610 45.723 45.100 0.022 0.000 0.975 104 G HN 2.825 nan 8.290 nan 0.000 0.510 105 G N -0.668 108.205 108.800 0.122 0.000 2.562 105 G HA2 0.083 4.178 3.960 0.226 0.000 0.250 105 G HA3 0.083 4.178 3.960 0.226 0.000 0.250 105 G C 0.059 174.930 174.900 -0.049 0.000 1.269 105 G CA 0.874 46.003 45.100 0.049 0.000 0.919 105 G HN 1.299 nan 8.290 nan 0.000 0.574 106 K N 1.492 121.676 120.400 -0.360 0.000 2.185 106 K HA 0.601 5.056 4.320 0.226 0.000 0.240 106 K C -2.112 173.778 176.600 -1.182 0.000 0.983 106 K CA -1.323 54.371 56.287 -0.989 0.000 0.873 106 K CB 2.042 34.060 32.500 -0.804 0.000 1.118 106 K HN 0.491 nan 8.250 nan 0.000 0.441 107 P HA 0.196 nan 4.420 nan 0.000 0.276 107 P C -0.573 176.356 177.300 -0.619 0.000 1.252 107 P CA -0.280 62.057 63.100 -1.271 0.000 0.802 107 P CB 1.304 32.085 31.700 -1.532 0.000 1.035 108 G N -1.420 107.178 108.800 -0.336 0.000 3.243 108 G HA2 0.601 4.696 3.960 0.226 0.000 0.248 108 G HA3 0.601 4.696 3.960 0.226 0.000 0.248 108 G C 0.131 174.953 174.900 -0.130 0.000 1.267 108 G CA -0.224 44.752 45.100 -0.208 0.000 0.906 108 G HN 0.753 nan 8.290 nan 0.000 0.592 109 G N -0.093 108.656 108.800 -0.085 0.000 2.582 109 G HA2 -0.271 3.825 3.960 0.226 0.000 0.300 109 G HA3 -0.271 3.825 3.960 0.226 0.000 0.300 109 G C 1.038 175.908 174.900 -0.049 0.000 1.300 109 G CA 0.793 45.862 45.100 -0.052 0.000 0.959 109 G HN 0.729 nan 8.290 nan 0.000 0.548 110 K N -0.560 119.824 120.400 -0.026 0.000 2.288 110 K HA 0.039 4.495 4.320 0.226 0.000 0.201 110 K C 2.448 179.049 176.600 0.002 0.000 1.048 110 K CA 1.258 57.537 56.287 -0.013 0.000 0.956 110 K CB -0.334 32.161 32.500 -0.009 0.000 0.746 110 K HN 0.461 nan 8.250 nan 0.000 0.461 111 I N 1.056 121.624 120.570 -0.004 0.000 2.353 111 I HA -0.114 4.192 4.170 0.226 0.000 0.248 111 I C 1.912 177.985 176.117 -0.073 0.000 1.119 111 I CA 0.934 62.240 61.300 0.010 0.000 1.417 111 I CB -0.285 37.753 38.000 0.063 0.000 1.078 111 I HN 0.061 nan 8.210 nan 0.000 0.421 112 A N 0.172 122.907 122.820 -0.142 0.000 1.898 112 A HA -0.180 4.275 4.320 0.226 0.000 0.216 112 A C 1.987 179.515 177.584 -0.094 0.000 1.181 112 A CA 1.957 53.874 52.037 -0.200 0.000 0.620 112 A CB -0.860 18.000 19.000 -0.234 0.000 0.819 112 A HN 0.501 nan 8.150 nan 0.000 0.442 113 D N 0.346 120.710 120.400 -0.061 0.000 2.097 113 D HA -0.118 4.657 4.640 0.226 0.000 0.195 113 D C 1.986 178.279 176.300 -0.013 0.000 0.989 113 D CA 1.142 55.119 54.000 -0.039 0.000 0.827 113 D CB -0.397 40.381 40.800 -0.036 0.000 0.966 113 D HN 0.446 nan 8.370 nan 0.000 0.456 114 L N 0.537 121.789 121.223 0.048 0.000 2.141 114 L HA -0.067 4.409 4.340 0.226 0.000 0.209 114 L C 2.609 179.634 176.870 0.259 0.000 1.094 114 L CA 0.506 55.439 54.840 0.155 0.000 0.763 114 L CB -0.257 41.981 42.059 0.299 0.000 0.908 114 L HN -0.018 nan 8.230 nan 0.000 0.437 115 I N 0.000 120.693 120.570 0.204 0.000 2.252 115 I HA -0.276 4.029 4.170 0.226 0.000 0.245 115 I C 2.278 178.592 176.117 0.328 0.000 1.102 115 I CA 1.014 62.514 61.300 0.333 0.000 1.385 115 I CB -0.318 37.681 38.000 -0.001 0.000 1.064 115 I HN 0.349 nan 8.210 nan 0.000 0.414 116 N N 1.004 119.782 118.700 0.130 0.000 2.120 116 N HA -0.226 4.650 4.740 0.226 0.000 0.188 116 N C 1.791 177.303 175.510 0.003 0.000 1.024 116 N CA 1.229 54.326 53.050 0.079 0.000 0.852 116 N CB -0.305 38.187 38.487 0.010 0.000 1.003 116 N HN 0.354 nan 8.380 nan 0.000 0.424 117 K N 0.040 120.365 120.400 -0.124 0.000 2.032 117 K HA -0.122 4.334 4.320 0.226 0.000 0.209 117 K C 1.526 177.865 176.600 -0.436 0.000 1.048 117 K CA 1.410 57.480 56.287 -0.361 0.000 0.927 117 K CB -0.120 31.982 32.500 -0.663 0.000 0.712 117 K HN 0.035 nan 8.250 nan 0.000 0.441 118 F N -1.034 118.850 119.950 -0.110 0.000 2.387 118 F HA 0.111 4.772 4.527 0.225 0.000 0.294 118 F C 1.395 176.891 175.800 -0.507 0.000 1.093 118 F CA 0.412 58.196 58.000 -0.360 0.000 1.420 118 F CB 0.105 38.762 39.000 -0.573 0.000 1.086 118 F HN -0.046 nan 8.300 nan 0.000 0.531 119 F N -1.038 119.067 119.950 0.258 0.000 2.704 119 F HA 0.442 5.107 4.527 0.230 0.000 0.304 119 F C 1.959 177.837 175.800 0.131 0.000 1.094 119 F CA 0.370 58.500 58.000 0.216 0.000 1.275 119 F CB 0.058 39.238 39.000 0.301 0.000 1.073 119 F HN 0.060 nan 8.300 nan 0.000 0.586 120 G N 0.464 109.382 108.800 0.197 0.000 2.454 120 G HA2 -0.264 3.831 3.960 0.226 0.000 0.225 120 G HA3 -0.264 3.831 3.960 0.226 0.000 0.225 120 G C 0.362 175.335 174.900 0.122 0.000 1.138 120 G CA 0.292 45.463 45.100 0.119 0.000 0.667 120 G HN 0.780 nan 8.290 nan 0.000 0.512 121 S N -1.568 114.242 115.700 0.183 0.000 2.611 121 S HA 0.619 5.224 4.470 0.226 0.000 0.268 121 S C 0.216 174.947 174.600 0.218 0.000 1.156 121 S CA 0.344 58.636 58.200 0.154 0.000 0.817 121 S CB 1.014 64.272 63.200 0.097 0.000 1.122 121 S HN 1.265 nan 8.310 nan 0.000 0.466 122 F N 1.718 121.673 119.950 0.009 0.000 2.146 122 F HA 0.109 4.770 4.527 0.223 0.000 0.298 122 F C 2.106 177.910 175.800 0.006 0.000 1.096 122 F CA 2.073 60.067 58.000 -0.009 0.000 1.275 122 F CB -0.602 38.310 39.000 -0.147 0.000 1.008 122 F HN 0.765 nan 8.300 nan 0.000 0.480 123 E N 0.577 120.717 120.200 -0.099 0.000 2.070 123 E HA -0.256 4.229 4.350 0.226 0.000 0.197 123 E C 2.126 178.598 176.600 -0.214 0.000 1.004 123 E CA 1.708 57.963 56.400 -0.241 0.000 0.805 123 E CB -0.351 29.291 29.700 -0.096 0.000 0.744 123 E HN 0.198 nan 8.360 nan 0.000 0.451 124 K N 0.015 120.386 120.400 -0.048 0.000 2.057 124 K HA -0.132 4.323 4.320 0.226 0.000 0.207 124 K C 1.906 178.493 176.600 -0.021 0.000 1.049 124 K CA 1.190 57.486 56.287 0.015 0.000 0.931 124 K CB -0.743 31.839 32.500 0.138 0.000 0.714 124 K HN 0.190 nan 8.250 nan 0.000 0.440 125 F N 1.543 121.380 119.950 -0.189 0.000 2.065 125 F HA -0.195 4.468 4.527 0.227 0.000 0.298 125 F C 1.618 177.220 175.800 -0.329 0.000 1.112 125 F CA 1.953 59.685 58.000 -0.447 0.000 1.212 125 F CB -0.303 38.440 39.000 -0.428 0.000 0.975 125 F HN -0.017 nan 8.300 nan 0.000 0.476 126 K N 0.090 120.015 120.400 -0.791 0.000 2.063 126 K HA -0.267 4.188 4.320 0.226 0.000 0.208 126 K C 2.194 178.557 176.600 -0.395 0.000 1.048 126 K CA 1.845 57.565 56.287 -0.946 0.000 0.928 126 K CB -0.429 31.236 32.500 -1.391 0.000 0.713 126 K HN 0.555 nan 8.250 nan 0.000 0.442 127 E N 1.331 121.351 120.200 -0.300 0.000 2.031 127 E HA -0.268 4.217 4.350 0.226 0.000 0.193 127 E C 2.043 178.597 176.600 -0.077 0.000 0.994 127 E CA 1.471 57.789 56.400 -0.136 0.000 0.800 127 E CB 0.024 29.668 29.700 -0.093 0.000 0.752 127 E HN 0.292 nan 8.360 nan 0.000 0.447 128 E N -0.697 119.447 120.200 -0.094 0.000 2.077 128 E HA -0.203 4.283 4.350 0.226 0.000 0.193 128 E C 1.912 178.474 176.600 -0.064 0.000 0.989 128 E CA 1.144 57.517 56.400 -0.044 0.000 0.800 128 E CB -0.240 29.478 29.700 0.029 0.000 0.746 128 E HN 0.351 nan 8.360 nan 0.000 0.452 129 F N 0.569 120.328 119.950 -0.318 0.000 2.146 129 F HA -0.133 4.526 4.527 0.221 0.000 0.298 129 F C 2.597 178.351 175.800 -0.077 0.000 1.096 129 F CA 1.628 59.485 58.000 -0.238 0.000 1.275 129 F CB -0.483 38.258 39.000 -0.431 0.000 1.008 129 F HN -0.025 nan 8.300 nan 0.000 0.480 130 S N -0.626 115.271 115.700 0.327 0.000 2.383 130 S HA -0.166 4.439 4.470 0.226 0.000 0.227 130 S C 2.023 176.642 174.600 0.032 0.000 1.026 130 S CA 1.029 59.382 58.200 0.254 0.000 0.981 130 S CB -0.281 63.120 63.200 0.336 0.000 0.818 130 S HN 0.415 nan 8.310 nan 0.000 0.472 131 Q N 0.637 120.433 119.800 -0.007 0.000 2.123 131 Q HA 0.119 4.594 4.340 0.226 0.000 0.199 131 Q C 2.441 178.389 176.000 -0.088 0.000 0.966 131 Q CA 1.318 57.095 55.803 -0.043 0.000 0.845 131 Q CB -0.792 27.927 28.738 -0.032 0.000 0.907 131 Q HN 0.624 nan 8.270 nan 0.000 0.439 132 A N 0.957 123.699 122.820 -0.131 0.000 1.902 132 A HA -0.085 4.370 4.320 0.226 0.000 0.217 132 A C 2.302 179.752 177.584 -0.223 0.000 1.181 132 A CA 1.915 53.842 52.037 -0.183 0.000 0.623 132 A CB -0.659 18.189 19.000 -0.253 0.000 0.818 132 A HN 0.352 nan 8.150 nan 0.000 0.443 133 A N -0.164 122.488 122.820 -0.279 0.000 1.902 133 A HA -0.147 4.308 4.320 0.226 0.000 0.217 133 A C 2.102 179.567 177.584 -0.199 0.000 1.181 133 A CA 1.802 53.669 52.037 -0.282 0.000 0.623 133 A CB -0.425 18.379 19.000 -0.327 0.000 0.818 133 A HN 0.536 nan 8.150 nan 0.000 0.443 134 K N -0.157 120.153 120.400 -0.150 0.000 2.148 134 K HA -0.025 4.431 4.320 0.226 0.000 0.204 134 K C 0.553 177.089 176.600 -0.106 0.000 1.050 134 K CA 1.090 57.304 56.287 -0.122 0.000 0.942 134 K CB -0.075 32.375 32.500 -0.083 0.000 0.724 134 K HN 0.373 nan 8.250 nan 0.000 0.446 135 N N 1.026 119.663 118.700 -0.105 0.000 2.295 135 N HA 0.039 4.915 4.740 0.226 0.000 0.221 135 N C -0.720 174.727 175.510 -0.106 0.000 1.129 135 N CA 0.081 53.076 53.050 -0.091 0.000 0.836 135 N CB 0.730 39.173 38.487 -0.075 0.000 1.040 135 N HN -0.109 nan 8.380 nan 0.000 0.494 136 V N 1.420 121.257 119.914 -0.129 0.000 2.572 136 V HA -0.014 4.242 4.120 0.226 0.000 0.291 136 V C 0.813 176.825 176.094 -0.136 0.000 1.039 136 V CA -0.133 62.082 62.300 -0.142 0.000 1.055 136 V CB 1.113 32.833 31.823 -0.171 0.000 0.969 136 V HN 0.202 nan 8.190 nan 0.000 0.482 137 E N 4.106 124.226 120.200 -0.133 0.000 2.089 137 E HA 0.500 4.986 4.350 0.226 0.000 0.284 137 E C 0.591 177.087 176.600 -0.173 0.000 1.023 137 E CA 0.680 57.002 56.400 -0.129 0.000 0.819 137 E CB 0.398 30.034 29.700 -0.106 0.000 1.076 137 E HN 0.974 nan 8.360 nan 0.000 0.396 138 G N 2.135 110.823 108.800 -0.187 0.000 2.527 138 G HA2 -0.252 3.843 3.960 0.226 0.000 0.227 138 G HA3 -0.252 3.843 3.960 0.226 0.000 0.227 138 G C -0.194 174.486 174.900 -0.367 0.000 1.291 138 G CA -0.413 44.532 45.100 -0.260 0.000 0.904 138 G HN 1.004 nan 8.290 nan 0.000 0.577 139 V N -0.895 118.660 119.914 -0.598 0.000 2.743 139 V HA 0.969 5.224 4.120 0.226 0.000 0.301 139 V C 1.023 176.604 176.094 -0.854 0.000 1.057 139 V CA 1.050 62.779 62.300 -0.953 0.000 1.006 139 V CB 0.809 31.515 31.823 -1.861 0.000 1.024 139 V HN 2.797 nan 8.190 nan 0.000 0.473 140 G N 1.855 110.243 108.800 -0.687 0.000 2.392 140 G HA2 0.480 4.576 3.960 0.226 0.000 0.260 140 G HA3 0.480 4.576 3.960 0.226 0.000 0.260 140 G C -2.315 172.505 174.900 -0.134 0.000 1.226 140 G CA -0.524 44.464 45.100 -0.187 0.000 0.913 140 G HN 0.866 nan 8.290 nan 0.000 0.483 141 W N -0.616 120.615 121.300 -0.115 0.000 3.075 141 W HA 0.775 5.575 4.660 0.232 0.000 0.334 141 W C -0.125 176.230 176.519 -0.273 0.000 1.243 141 W CA -0.329 56.910 57.345 -0.177 0.000 1.170 141 W CB 2.087 31.457 29.460 -0.149 0.000 1.452 141 W HN 0.989 nan 8.180 nan 0.000 0.572 142 A N 2.755 125.496 122.820 -0.132 0.000 2.331 142 A HA 0.927 5.382 4.320 0.226 0.000 0.320 142 A C -0.981 176.386 177.584 -0.362 0.000 1.138 142 A CA -0.764 50.994 52.037 -0.465 0.000 0.790 142 A CB 0.574 19.026 19.000 -0.912 0.000 1.206 142 A HN 0.762 nan 8.150 nan 0.000 0.470 143 I N -0.034 120.395 120.570 -0.235 0.000 2.769 143 I HA 0.760 5.065 4.170 0.226 0.000 0.298 143 I C -1.596 174.676 176.117 0.258 0.000 1.128 143 I CA -1.183 60.183 61.300 0.109 0.000 1.031 143 I CB 2.066 40.126 38.000 0.099 0.000 1.235 143 I HN 0.500 nan 8.210 nan 0.000 0.423 144 L N 6.795 128.330 121.223 0.521 0.000 2.287 144 L HA 0.744 5.220 4.340 0.226 0.000 0.287 144 L C -0.499 176.582 176.870 0.350 0.000 1.022 144 L CA -0.324 54.834 54.840 0.531 0.000 0.814 144 L CB 1.434 43.921 42.059 0.714 0.000 1.217 144 L HN 0.636 nan 8.230 nan 0.000 0.420 145 V N 2.753 122.834 119.914 0.278 0.000 2.960 145 V HA 0.571 4.827 4.120 0.226 0.000 0.315 145 V C -1.287 174.939 176.094 0.219 0.000 1.087 145 V CA -0.882 61.548 62.300 0.216 0.000 0.982 145 V CB 1.640 33.549 31.823 0.144 0.000 1.039 145 V HN 0.714 nan 8.190 nan 0.000 0.437 146 Y N 1.745 122.093 120.300 0.079 0.000 2.335 146 Y HA 0.536 5.220 4.550 0.225 0.000 0.339 146 Y C 0.264 176.176 175.900 0.019 0.000 0.987 146 Y CA -0.497 57.629 58.100 0.043 0.000 1.140 146 Y CB 1.259 39.753 38.460 0.056 0.000 1.173 146 Y HN 0.910 nan 8.280 nan 0.000 0.486 147 E N 8.883 128.841 120.200 -0.403 0.000 2.052 147 E HA 0.198 4.683 4.350 0.226 0.000 0.283 147 E C -2.167 174.196 176.600 -0.395 0.000 1.071 147 E CA -2.190 54.038 56.400 -0.287 0.000 0.851 147 E CB 1.514 31.067 29.700 -0.245 0.000 1.066 147 E HN 0.531 nan 8.360 nan 0.000 0.396 148 P HA -0.193 nan 4.420 nan 0.000 0.213 148 P C 1.547 178.812 177.300 -0.059 0.000 1.170 148 P CA 0.535 63.610 63.100 -0.041 0.000 0.902 148 P CB 0.131 31.855 31.700 0.039 0.000 0.789 149 L N 0.055 121.244 121.223 -0.055 0.000 1.991 149 L HA -0.206 4.270 4.340 0.226 0.000 0.221 149 L C 1.546 178.387 176.870 -0.047 0.000 1.079 149 L CA 2.152 56.969 54.840 -0.039 0.000 0.778 149 L CB -1.219 40.818 42.059 -0.036 0.000 0.893 149 L HN -0.030 nan 8.230 nan 0.000 0.437 150 E N -0.394 119.754 120.200 -0.087 0.000 2.548 150 E HA 0.099 4.585 4.350 0.226 0.000 0.206 150 E C -0.401 176.137 176.600 -0.104 0.000 1.005 150 E CA -0.021 56.336 56.400 -0.071 0.000 0.951 150 E CB 0.165 29.829 29.700 -0.060 0.000 1.035 150 E HN 0.510 nan 8.360 nan 0.000 0.470 151 E N 1.675 121.754 120.200 -0.200 0.000 2.369 151 E HA -0.242 4.243 4.350 0.226 0.000 0.165 151 E C -0.217 176.167 176.600 -0.361 0.000 1.622 151 E CA 0.589 56.798 56.400 -0.319 0.000 0.660 151 E CB -1.151 28.579 29.700 0.050 0.000 1.085 151 E HN 0.404 nan 8.360 nan 0.000 0.346 152 Q N -0.196 119.185 119.800 -0.699 0.000 2.511 152 Q HA 0.665 5.140 4.340 0.226 0.000 0.289 152 Q C -0.912 174.597 176.000 -0.818 0.000 1.021 152 Q CA -1.142 54.158 55.803 -0.839 0.000 0.785 152 Q CB 1.264 29.539 28.738 -0.770 0.000 1.472 152 Q HN 0.181 nan 8.270 nan 0.000 0.411 153 L N 1.739 122.349 121.223 -1.022 0.000 2.326 153 L HA 0.539 5.015 4.340 0.226 0.000 0.278 153 L C -0.725 176.032 176.870 -0.189 0.000 1.092 153 L CA -0.528 54.137 54.840 -0.291 0.000 0.810 153 L CB 0.711 42.819 42.059 0.081 0.000 1.153 153 L HN 0.501 nan 8.230 nan 0.000 0.439 154 L N 4.575 125.844 121.223 0.076 0.000 2.455 154 L HA 0.542 5.017 4.340 0.226 0.000 0.264 154 L C -0.714 176.320 176.870 0.272 0.000 0.968 154 L CA -0.485 54.438 54.840 0.138 0.000 0.827 154 L CB 2.787 44.853 42.059 0.013 0.000 1.317 154 L HN 0.473 nan 8.230 nan 0.000 0.407 155 I N 3.532 124.288 120.570 0.310 0.000 2.359 155 I HA 0.470 4.775 4.170 0.226 0.000 0.294 155 I C -0.608 175.556 176.117 0.078 0.000 0.987 155 I CA -0.385 61.051 61.300 0.226 0.000 1.225 155 I CB 1.523 39.647 38.000 0.205 0.000 1.366 155 I HN 0.340 nan 8.210 nan 0.000 0.466 156 L N 5.698 126.926 121.223 0.007 0.000 2.354 156 L HA 0.484 4.959 4.340 0.226 0.000 0.264 156 L C -0.501 176.300 176.870 -0.115 0.000 1.008 156 L CA -0.743 54.071 54.840 -0.043 0.000 0.819 156 L CB 2.103 44.143 42.059 -0.032 0.000 1.339 156 L HN 0.525 nan 8.230 nan 0.000 0.420 157 Q N 2.120 121.850 119.800 -0.117 0.000 2.257 157 Q HA 0.500 4.975 4.340 0.226 0.000 0.255 157 Q C -1.127 174.795 176.000 -0.130 0.000 0.920 157 Q CA -0.668 55.054 55.803 -0.135 0.000 0.927 157 Q CB 1.766 30.431 28.738 -0.121 0.000 1.229 157 Q HN 0.323 nan 8.270 nan 0.000 0.433 158 I N 2.916 123.420 120.570 -0.109 0.000 2.441 158 I HA 0.311 4.616 4.170 0.226 0.000 0.295 158 I C -0.014 176.086 176.117 -0.029 0.000 0.994 158 I CA -0.429 60.798 61.300 -0.122 0.000 1.144 158 I CB 1.694 39.596 38.000 -0.163 0.000 1.314 158 I HN 0.623 nan 8.210 nan 0.000 0.445 159 E N 5.635 125.804 120.200 -0.051 0.000 2.191 159 E HA 0.398 4.883 4.350 0.226 0.000 0.278 159 E C -0.092 176.514 176.600 0.011 0.000 0.972 159 E CA -0.636 55.724 56.400 -0.067 0.000 0.804 159 E CB 1.989 31.633 29.700 -0.093 0.000 1.110 159 E HN 0.401 nan 8.360 nan 0.000 0.394 160 K N 0.587 120.942 120.400 -0.076 0.000 1.795 160 K HA -0.353 4.102 4.320 0.226 0.000 0.138 160 K C 0.786 177.638 176.600 0.420 0.000 1.027 160 K CA 2.024 58.371 56.287 0.099 0.000 0.303 160 K CB -0.726 31.918 32.500 0.239 0.000 0.699 160 K HN 0.749 nan 8.250 nan 0.000 0.789 161 H N -0.213 119.149 119.070 0.485 0.000 3.643 161 H HA 0.118 4.809 4.556 0.224 0.000 0.256 161 H C 0.874 176.244 175.328 0.071 0.000 1.107 161 H CA 0.336 56.501 56.048 0.195 0.000 1.175 161 H CB 0.389 30.015 29.762 -0.227 0.000 1.519 161 H HN 0.480 nan 8.280 nan 0.000 0.565 162 N N 0.538 119.385 118.700 0.244 0.000 2.160 162 N HA 0.083 4.959 4.740 0.226 0.000 0.226 162 N C -0.166 175.427 175.510 0.138 0.000 1.256 162 N CA -0.027 53.158 53.050 0.224 0.000 0.890 162 N CB 0.643 39.250 38.487 0.199 0.000 1.116 162 N HN 0.177 nan 8.380 nan 0.000 0.517 166 A N 1.315 124.215 122.820 0.133 0.000 2.252 166 A HA 0.661 5.117 4.320 0.226 0.000 0.309 166 A C 0.444 178.057 177.584 0.048 0.000 1.285 166 A CA 0.100 52.174 52.037 0.061 0.000 0.900 166 A CB 0.170 19.192 19.000 0.036 0.000 1.157 166 A HN 0.743 nan 8.150 nan 0.000 0.536 167 A N 3.173 126.012 122.820 0.031 0.000 2.567 167 A HA 0.376 4.832 4.320 0.226 0.000 0.240 167 A C 0.826 178.415 177.584 0.009 0.000 1.053 167 A CA 0.929 52.975 52.037 0.016 0.000 0.755 167 A CB -0.244 18.764 19.000 0.013 0.000 0.978 167 A HN 1.100 nan 8.150 nan 0.000 0.507 168 D N -1.217 119.185 120.400 0.003 0.000 2.705 168 D HA -0.203 4.572 4.640 0.226 0.000 0.187 168 D C 0.580 176.892 176.300 0.019 0.000 1.015 168 D CA 2.030 56.035 54.000 0.009 0.000 1.030 168 D CB -1.862 38.946 40.800 0.013 0.000 1.100 168 D HN 1.284 nan 8.370 nan 0.000 0.439 169 A N 0.396 123.228 122.820 0.020 0.000 2.425 169 A HA 0.346 4.801 4.320 0.226 0.000 0.242 169 A C 0.538 178.153 177.584 0.051 0.000 1.077 169 A CA 0.313 52.374 52.037 0.041 0.000 0.781 169 A CB 0.463 19.489 19.000 0.043 0.000 1.020 169 A HN 0.018 nan 8.150 nan 0.000 0.494 170 Q N 1.047 120.907 119.800 0.099 0.000 2.307 170 Q HA 0.376 4.852 4.340 0.226 0.000 0.262 170 Q C -0.704 175.361 176.000 0.107 0.000 0.961 170 Q CA -0.495 55.362 55.803 0.090 0.000 0.882 170 Q CB 1.565 30.372 28.738 0.115 0.000 1.264 170 Q HN 0.452 nan 8.270 nan 0.000 0.446 171 V N 5.204 125.155 119.914 0.062 0.000 2.470 171 V HA 0.046 4.302 4.120 0.226 0.000 0.276 171 V C 1.413 177.570 176.094 0.105 0.000 1.040 171 V CA 0.336 62.685 62.300 0.082 0.000 1.008 171 V CB 0.120 31.949 31.823 0.009 0.000 0.990 171 V HN 0.701 nan 8.190 nan 0.000 0.477 172 L N 4.800 126.122 121.223 0.166 0.000 2.425 172 L HA 0.401 4.876 4.340 0.226 0.000 0.215 172 L C 0.134 177.114 176.870 0.182 0.000 1.065 172 L CA 0.520 55.462 54.840 0.170 0.000 0.842 172 L CB 0.229 42.415 42.059 0.212 0.000 1.033 172 L HN 0.471 nan 8.230 nan 0.000 0.474 173 L N 0.240 121.616 121.223 0.255 0.000 2.526 173 L HA 0.789 5.265 4.340 0.226 0.000 0.263 173 L C -1.401 175.720 176.870 0.418 0.000 0.943 173 L CA -0.437 54.579 54.840 0.293 0.000 0.859 173 L CB 1.822 44.044 42.059 0.272 0.000 1.313 173 L HN -0.061 nan 8.230 nan 0.000 0.406 174 A N 4.302 127.381 122.820 0.432 0.000 2.393 174 A HA 0.832 5.288 4.320 0.226 0.000 0.306 174 A C -2.006 175.884 177.584 0.510 0.000 1.050 174 A CA -0.483 51.820 52.037 0.443 0.000 0.724 174 A CB 1.617 20.754 19.000 0.228 0.000 1.248 174 A HN 0.902 nan 8.150 nan 0.000 0.424 175 L N 1.861 123.204 121.223 0.199 0.000 2.372 175 L HA 0.522 4.998 4.340 0.226 0.000 0.273 175 L C -0.974 175.595 176.870 -0.502 0.000 0.989 175 L CA -0.327 54.240 54.840 -0.456 0.000 0.841 175 L CB 1.583 42.992 42.059 -1.084 0.000 1.225 175 L HN 0.655 nan 8.230 nan 0.000 0.414 176 D N 3.591 123.382 120.400 -1.015 0.000 2.343 176 D HA 0.181 4.956 4.640 0.226 0.000 0.255 176 D C 0.579 176.535 176.300 -0.574 0.000 1.187 176 D CA 0.165 53.277 54.000 -1.481 0.000 0.875 176 D CB 1.339 41.009 40.800 -1.883 0.000 1.136 176 D HN 0.471 nan 8.370 nan 0.000 0.469 177 V N 1.750 121.388 119.914 -0.459 0.000 3.006 177 V HA 0.370 4.625 4.120 0.226 0.000 0.357 177 V C 0.080 176.138 176.094 -0.061 0.000 1.377 177 V CA -1.052 61.179 62.300 -0.116 0.000 1.198 177 V CB -1.033 30.698 31.823 -0.154 0.000 1.216 177 V HN 0.260 nan 8.190 nan 0.000 0.520 178 W N 1.431 122.436 121.300 -0.491 0.000 2.170 178 W HA 0.398 5.191 4.660 0.221 0.000 0.336 178 W C 1.593 177.742 176.519 -0.618 0.000 1.283 178 W CA -0.054 56.932 57.345 -0.598 0.000 1.224 178 W CB 0.651 29.549 29.460 -0.937 0.000 1.132 178 W HN 0.249 nan 8.180 nan 0.000 0.571 179 E N 0.475 120.409 120.200 -0.442 0.000 2.118 179 E HA -0.301 4.184 4.350 0.226 0.000 0.195 179 E C 1.901 178.103 176.600 -0.663 0.000 0.992 179 E CA 1.834 57.803 56.400 -0.719 0.000 0.804 179 E CB -0.325 29.087 29.700 -0.480 0.000 0.741 179 E HN 0.680 nan 8.360 nan 0.000 0.458 180 H N -0.527 118.324 119.070 -0.366 0.000 2.518 180 H HA 0.129 4.819 4.556 0.224 0.000 0.289 180 H C 1.807 176.875 175.328 -0.433 0.000 1.051 180 H CA 0.616 56.437 56.048 -0.379 0.000 1.280 180 H CB -0.040 29.369 29.762 -0.589 0.000 1.380 180 H HN 0.111 nan 8.280 nan 0.000 0.566 181 A N 0.701 123.369 122.820 -0.253 0.000 2.168 181 A HA -0.042 4.413 4.320 0.226 0.000 0.215 181 A C 1.376 178.844 177.584 -0.193 0.000 1.152 181 A CA 0.973 52.894 52.037 -0.193 0.000 0.716 181 A CB -0.565 18.356 19.000 -0.131 0.000 0.794 181 A HN 0.813 nan 8.150 nan 0.000 0.465 182 Y N -7.972 112.142 120.300 -0.311 0.000 2.463 182 Y HA 0.235 4.920 4.550 0.225 0.000 0.288 182 Y C 1.516 177.442 175.900 0.043 0.000 1.041 182 Y CA -0.353 57.585 58.100 -0.270 0.000 1.054 182 Y CB -0.276 37.626 38.460 -0.929 0.000 1.380 182 Y HN -0.044 nan 8.280 nan 0.000 0.581 183 Y N 2.133 122.133 120.300 -0.500 0.000 2.096 183 Y HA -0.308 4.388 4.550 0.244 0.000 0.278 183 Y C 2.250 178.143 175.900 -0.013 0.000 1.192 183 Y CA 2.836 60.802 58.100 -0.223 0.000 1.143 183 Y CB -0.330 37.933 38.460 -0.328 0.000 0.963 183 Y HN 0.254 nan 8.280 nan 0.000 0.505 184 L N -0.431 120.871 121.223 0.131 0.000 2.043 184 L HA -0.318 4.157 4.340 0.226 0.000 0.212 184 L C 2.551 179.437 176.870 0.028 0.000 1.075 184 L CA 2.169 57.067 54.840 0.096 0.000 0.752 184 L CB -0.525 41.592 42.059 0.096 0.000 0.891 184 L HN 0.380 nan 8.230 nan 0.000 0.432 185 Q N -1.143 118.682 119.800 0.041 0.000 2.226 185 Q HA -0.116 4.360 4.340 0.226 0.000 0.199 185 Q C 1.588 177.447 176.000 -0.234 0.000 0.945 185 Q CA 0.920 56.665 55.803 -0.097 0.000 0.861 185 Q CB 0.139 28.820 28.738 -0.095 0.000 0.953 185 Q HN 0.480 nan 8.270 nan 0.000 0.490 186 Y N 0.654 120.983 120.300 0.048 0.000 2.458 186 Y HA 0.208 4.820 4.550 0.103 0.000 0.256 186 Y C 0.391 176.226 175.900 -0.108 0.000 1.159 186 Y CA -0.419 57.706 58.100 0.041 0.000 1.261 186 Y CB 0.623 39.177 38.460 0.157 0.000 1.119 186 Y HN -0.055 nan 8.280 nan 0.000 0.524 187 K N 0.253 120.501 120.400 -0.253 0.000 1.882 187 K HA -0.314 4.141 4.320 0.226 0.000 0.199 187 K C 0.916 177.019 176.600 -0.829 0.000 1.562 187 K CA 1.548 57.330 56.287 -0.842 0.000 0.515 187 K CB -1.591 30.682 32.500 -0.377 0.000 0.682 187 K HN 0.502 nan 8.250 nan 0.000 0.843 188 N N 2.219 120.669 118.700 -0.415 0.000 2.550 188 N HA -0.118 4.757 4.740 0.226 0.000 0.186 188 N C 0.194 175.768 175.510 0.107 0.000 1.110 188 N CA 0.813 53.885 53.050 0.037 0.000 0.912 188 N CB -0.182 38.373 38.487 0.114 0.000 0.968 188 N HN 0.376 nan 8.380 nan 0.000 0.448 189 D N 1.815 122.258 120.400 0.071 0.000 2.600 189 D HA 0.026 4.802 4.640 0.226 0.000 0.226 189 D C 1.251 177.539 176.300 -0.019 0.000 1.119 189 D CA -0.195 53.846 54.000 0.069 0.000 1.051 189 D CB -0.027 40.843 40.800 0.117 0.000 1.106 189 D HN 0.225 nan 8.370 nan 0.000 0.491 190 R N 1.274 121.688 120.500 -0.144 0.000 2.096 190 R HA -0.123 4.352 4.340 0.226 0.000 0.235 190 R C 1.933 178.055 176.300 -0.296 0.000 1.127 190 R CA 1.543 57.336 56.100 -0.512 0.000 0.968 190 R CB -0.275 29.783 30.300 -0.403 0.000 0.861 190 R HN 0.399 nan 8.270 nan 0.000 0.440 191 G N -0.273 108.441 108.800 -0.143 0.000 2.476 191 G HA2 -0.345 3.750 3.960 0.226 0.000 0.218 191 G HA3 -0.345 3.750 3.960 0.226 0.000 0.218 191 G C 1.408 176.263 174.900 -0.076 0.000 1.164 191 G CA 1.038 46.085 45.100 -0.088 0.000 0.768 191 G HN 0.439 nan 8.290 nan 0.000 0.560 192 S N -0.639 115.038 115.700 -0.038 0.000 2.382 192 S HA -0.172 4.433 4.470 0.226 0.000 0.228 192 S C 2.116 176.601 174.600 -0.191 0.000 1.027 192 S CA 1.585 59.799 58.200 0.023 0.000 0.991 192 S CB -0.455 62.875 63.200 0.217 0.000 0.823 192 S HN 0.544 nan 8.310 nan 0.000 0.469 193 Y N 2.047 121.933 120.300 -0.690 0.000 2.181 193 Y HA -0.066 4.605 4.550 0.203 0.000 0.288 193 Y C 2.070 177.730 175.900 -0.399 0.000 1.146 193 Y CA 1.598 59.086 58.100 -1.021 0.000 1.164 193 Y CB -0.815 37.031 38.460 -1.024 0.000 0.982 193 Y HN 0.115 nan 8.280 nan 0.000 0.515 194 V N 1.009 120.587 119.914 -0.559 0.000 2.261 194 V HA -0.291 3.965 4.120 0.226 0.000 0.246 194 V C 2.146 178.173 176.094 -0.111 0.000 1.047 194 V CA 2.265 64.284 62.300 -0.469 0.000 1.015 194 V CB -0.758 30.913 31.823 -0.255 0.000 0.642 194 V HN 0.374 nan 8.190 nan 0.000 0.446 195 D N 0.165 120.592 120.400 0.045 0.000 2.133 195 D HA -0.175 4.601 4.640 0.226 0.000 0.195 195 D C 2.040 178.493 176.300 0.254 0.000 0.997 195 D CA 1.247 55.393 54.000 0.244 0.000 0.840 195 D CB -0.433 40.456 40.800 0.148 0.000 0.947 195 D HN 0.377 nan 8.370 nan 0.000 0.452 196 N N -0.386 118.387 118.700 0.122 0.000 2.270 196 N HA -0.118 4.758 4.740 0.226 0.000 0.181 196 N C 1.660 177.191 175.510 0.035 0.000 1.016 196 N CA 0.350 53.504 53.050 0.173 0.000 0.870 196 N CB -0.216 38.490 38.487 0.365 0.000 0.979 196 N HN 0.321 nan 8.380 nan 0.000 0.431 197 W N 1.049 122.182 121.300 -0.279 0.000 2.350 197 W HA -0.170 4.614 4.660 0.206 0.000 0.289 197 W C 1.329 177.653 176.519 -0.326 0.000 1.215 197 W CA 1.122 58.243 57.345 -0.373 0.000 1.236 197 W CB -0.774 28.297 29.460 -0.649 0.000 1.130 197 W HN 0.097 nan 8.180 nan 0.000 0.541 198 W N 0.507 121.683 121.300 -0.206 0.000 2.359 198 W HA -0.201 4.583 4.660 0.207 0.000 0.275 198 W C 1.815 178.104 176.519 -0.384 0.000 1.217 198 W CA 1.553 58.696 57.345 -0.336 0.000 1.196 198 W CB -0.992 28.441 29.460 -0.045 0.000 1.129 198 W HN -0.058 nan 8.180 nan 0.000 0.566 199 N N -0.547 117.987 118.700 -0.277 0.000 2.515 199 N HA -0.066 4.810 4.740 0.226 0.000 0.185 199 N C 1.189 176.431 175.510 -0.448 0.000 1.109 199 N CA 1.215 53.992 53.050 -0.453 0.000 0.903 199 N CB 0.055 37.910 38.487 -1.052 0.000 0.969 199 N HN 0.095 nan 8.380 nan 0.000 0.450 200 V N -3.754 115.868 119.914 -0.486 0.000 3.346 200 V HA 0.324 4.579 4.120 0.226 0.000 0.309 200 V C 0.328 176.120 176.094 -0.502 0.000 1.457 200 V CA -0.466 61.606 62.300 -0.381 0.000 1.069 200 V CB -0.279 31.390 31.823 -0.255 0.000 0.944 200 V HN -0.218 nan 8.190 nan 0.000 0.449 201 V N 2.783 122.270 119.914 -0.712 0.000 2.585 201 V HA 0.087 4.342 4.120 0.226 0.000 0.296 201 V C 0.718 176.428 176.094 -0.640 0.000 1.035 201 V CA 0.477 62.232 62.300 -0.909 0.000 1.084 201 V CB 0.652 31.691 31.823 -1.307 0.000 0.953 201 V HN 0.740 nan 8.190 nan 0.000 0.483 202 N N 3.715 122.112 118.700 -0.504 0.000 2.767 202 N HA 0.126 5.002 4.740 0.226 0.000 0.238 202 N C 0.495 175.855 175.510 -0.251 0.000 1.083 202 N CA -0.517 52.377 53.050 -0.261 0.000 0.964 202 N CB 0.265 38.682 38.487 -0.116 0.000 1.252 202 N HN 0.755 nan 8.380 nan 0.000 0.512 203 W N 1.596 122.857 121.300 -0.066 0.000 2.468 203 W HA -0.077 4.716 4.660 0.221 0.000 0.262 203 W C 1.415 177.910 176.519 -0.039 0.000 1.241 203 W CA -0.179 57.133 57.345 -0.056 0.000 1.232 203 W CB 0.273 29.677 29.460 -0.093 0.000 1.124 203 W HN 0.528 nan 8.180 nan 0.000 0.597 204 D N -0.318 120.165 120.400 0.139 0.000 2.149 204 D HA -0.172 4.603 4.640 0.226 0.000 0.201 204 D C 1.489 177.827 176.300 0.064 0.000 0.972 204 D CA 1.634 55.687 54.000 0.087 0.000 0.835 204 D CB -0.517 40.316 40.800 0.054 0.000 0.966 204 D HN 0.251 nan 8.370 nan 0.000 0.476 205 D N 0.041 120.463 120.400 0.038 0.000 2.123 205 D HA -0.108 4.667 4.640 0.226 0.000 0.200 205 D C 2.044 178.369 176.300 0.042 0.000 0.976 205 D CA 0.645 54.663 54.000 0.029 0.000 0.831 205 D CB 0.246 41.052 40.800 0.011 0.000 0.974 205 D HN -0.125 nan 8.370 nan 0.000 0.469 206 V N 0.372 120.313 119.914 0.045 0.000 2.332 206 V HA -0.216 4.040 4.120 0.226 0.000 0.248 206 V C 2.367 178.538 176.094 0.128 0.000 1.055 206 V CA 2.032 64.390 62.300 0.097 0.000 1.038 206 V CB -0.666 31.250 31.823 0.156 0.000 0.651 206 V HN 0.273 nan 8.190 nan 0.000 0.450 207 E N 0.616 120.895 120.200 0.133 0.000 2.051 207 E HA -0.217 4.268 4.350 0.226 0.000 0.192 207 E C 2.353 178.982 176.600 0.049 0.000 0.991 207 E CA 1.533 57.987 56.400 0.090 0.000 0.799 207 E CB -0.250 29.498 29.700 0.079 0.000 0.748 207 E HN 0.472 nan 8.360 nan 0.000 0.449 208 R N -0.202 120.324 120.500 0.043 0.000 2.105 208 R HA -0.075 4.400 4.340 0.226 0.000 0.239 208 R C 2.576 178.888 176.300 0.020 0.000 1.135 208 R CA 1.611 57.726 56.100 0.026 0.000 0.967 208 R CB -0.227 30.089 30.300 0.026 0.000 0.861 208 R HN 0.157 nan 8.270 nan 0.000 0.442 209 R N 0.229 120.749 120.500 0.033 0.000 2.062 209 R HA -0.084 4.391 4.340 0.226 0.000 0.229 209 R C 2.326 178.632 176.300 0.010 0.000 1.128 209 R CA 0.897 57.015 56.100 0.031 0.000 0.960 209 R CB -0.470 29.861 30.300 0.053 0.000 0.855 209 R HN 0.092 nan 8.270 nan 0.000 0.432 210 L N 1.450 122.682 121.223 0.016 0.000 2.012 210 L HA -0.242 4.234 4.340 0.226 0.000 0.210 210 L C 2.384 179.180 176.870 -0.124 0.000 1.073 210 L CA 1.906 56.720 54.840 -0.044 0.000 0.748 210 L CB -0.592 41.471 42.059 0.007 0.000 0.891 210 L HN 0.065 nan 8.230 nan 0.000 0.431 211 Q N 0.082 119.842 119.800 -0.066 0.000 2.061 211 Q HA -0.241 4.235 4.340 0.226 0.000 0.204 211 Q C 2.208 178.160 176.000 -0.081 0.000 0.984 211 Q CA 2.075 57.835 55.803 -0.072 0.000 0.846 211 Q CB -0.227 28.491 28.738 -0.033 0.000 0.902 211 Q HN 0.518 nan 8.270 nan 0.000 0.421 212 K N -0.462 119.908 120.400 -0.051 0.000 2.063 212 K HA -0.148 4.308 4.320 0.226 0.000 0.208 212 K C 2.035 178.601 176.600 -0.056 0.000 1.048 212 K CA 1.230 57.496 56.287 -0.036 0.000 0.928 212 K CB -0.363 32.131 32.500 -0.011 0.000 0.713 212 K HN 0.303 nan 8.250 nan 0.000 0.442 213 A N 1.772 124.535 122.820 -0.095 0.000 1.883 213 A HA -0.153 4.302 4.320 0.226 0.000 0.217 213 A C 2.194 179.634 177.584 -0.240 0.000 1.186 213 A CA 1.303 53.268 52.037 -0.120 0.000 0.624 213 A CB -0.737 18.169 19.000 -0.157 0.000 0.822 213 A HN 0.178 nan 8.150 nan 0.000 0.444 214 L N -0.188 120.793 121.223 -0.403 0.000 2.079 214 L HA -0.213 4.263 4.340 0.226 0.000 0.210 214 L C 1.588 178.406 176.870 -0.086 0.000 1.081 214 L CA 1.253 55.906 54.840 -0.311 0.000 0.752 214 L CB -0.689 41.228 42.059 -0.237 0.000 0.896 214 L HN 0.373 nan 8.230 nan 0.000 0.433 215 N N 0.312 118.975 118.700 -0.062 0.000 2.521 215 N HA -0.007 4.868 4.740 0.226 0.000 0.188 215 N C 1.321 176.838 175.510 0.013 0.000 1.146 215 N CA 0.993 54.034 53.050 -0.014 0.000 0.893 215 N CB 0.195 38.674 38.487 -0.014 0.000 0.975 215 N HN 0.418 nan 8.380 nan 0.000 0.451 216 G N 0.421 109.238 108.800 0.029 0.000 2.147 216 G HA2 -0.277 3.818 3.960 0.226 0.000 0.244 216 G HA3 -0.277 3.818 3.960 0.226 0.000 0.244 216 G C -0.200 174.725 174.900 0.041 0.000 1.005 216 G CA 0.028 45.161 45.100 0.056 0.000 0.713 216 G HN 0.421 nan 8.290 nan 0.000 0.515 217 Q N -1.011 118.805 119.800 0.027 0.000 2.297 217 Q HA 0.722 5.197 4.340 0.226 0.000 0.269 217 Q C 0.510 176.526 176.000 0.027 0.000 1.051 217 Q CA -1.121 54.695 55.803 0.022 0.000 0.869 217 Q CB 1.699 30.444 28.738 0.011 0.000 1.346 217 Q HN 0.364 nan 8.270 nan 0.000 0.457 218 I N 1.382 121.967 120.570 0.024 0.000 2.496 218 I HA 0.083 4.388 4.170 0.226 0.000 0.285 218 I C 0.430 176.558 176.117 0.019 0.000 1.080 218 I CA -0.130 61.184 61.300 0.024 0.000 1.404 218 I CB 0.884 38.896 38.000 0.019 0.000 1.403 218 I HN 0.703 nan 8.210 nan 0.000 0.539 219 A N 8.309 131.142 122.820 0.023 0.000 2.958 219 A HA 0.448 4.903 4.320 0.226 0.000 0.247 219 A C 0.102 177.696 177.584 0.016 0.000 1.679 219 A CA 0.277 52.327 52.037 0.021 0.000 1.345 219 A CB -0.780 18.241 19.000 0.035 0.000 1.013 219 A HN 0.653 nan 8.150 nan 0.000 0.641 220 L N -1.633 119.599 121.223 0.015 0.000 2.301 220 L HA 0.441 4.916 4.340 0.226 0.000 0.249 220 L C 1.081 177.963 176.870 0.019 0.000 1.069 220 L CA -1.059 53.790 54.840 0.015 0.000 0.865 220 L CB 1.372 43.437 42.059 0.011 0.000 1.467 220 L HN 0.478 nan 8.230 nan 0.000 0.419 221 K N -0.184 120.230 120.400 0.023 0.000 3.281 221 K HA -0.218 4.237 4.320 0.226 0.000 0.308 221 K C -1.014 175.598 176.600 0.020 0.000 1.218 221 K CA 1.284 57.585 56.287 0.023 0.000 0.923 221 K CB -0.492 32.020 32.500 0.020 0.000 1.222 221 K HN 0.453 nan 8.250 nan 0.000 0.440 222 L N 0.000 121.235 121.223 0.020 0.000 2.949 222 L HA 0.000 4.475 4.340 0.226 0.000 0.249 222 L CA 0.000 54.851 54.840 0.018 0.000 0.813 222 L CB 0.000 42.067 42.059 0.013 0.000 0.961 222 L HN 0.000 nan 8.230 nan 0.000 0.502