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_O 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 0.000 174.590 174.600 -0.017 0.000 1.055 12 S CA 0.000 58.190 58.200 -0.017 0.000 1.107 12 S CB 0.000 63.191 63.200 -0.015 0.000 0.593 13 V N 2.177 122.081 119.914 -0.016 0.000 2.513 13 V HA 0.834 4.953 4.120 -0.001 0.000 0.299 13 V C -0.365 175.727 176.094 -0.004 0.000 1.035 13 V CA 0.225 62.517 62.300 -0.012 0.000 0.889 13 V CB 1.228 33.041 31.823 -0.017 0.000 0.988 13 V HN 1.227 nan 8.190 nan 0.000 0.440 14 T N -0.535 114.020 114.554 0.001 0.000 3.089 14 T HA 0.416 4.765 4.350 -0.001 0.000 0.340 14 T C -0.316 174.387 174.700 0.006 0.000 1.008 14 T CA -0.487 61.614 62.100 0.001 0.000 1.096 14 T CB 0.825 69.690 68.868 -0.005 0.000 1.024 14 T HN 0.814 nan 8.240 nan 0.000 0.477 15 T N 0.954 115.516 114.554 0.013 0.000 2.889 15 T HA 0.539 4.889 4.350 -0.001 0.000 0.291 15 T C -0.172 174.523 174.700 -0.009 0.000 0.995 15 T CA -0.989 61.124 62.100 0.021 0.000 1.092 15 T CB 0.881 69.780 68.868 0.052 0.000 0.954 15 T HN 0.633 nan 8.240 nan 0.000 0.506 16 K N 2.467 122.843 120.400 -0.041 0.000 2.172 16 K HA 0.478 4.798 4.320 -0.001 0.000 0.276 16 K C 0.012 176.495 176.600 -0.194 0.000 1.013 16 K CA -1.081 55.134 56.287 -0.120 0.000 0.913 16 K CB 0.838 33.239 32.500 -0.164 0.000 1.055 16 K HN 0.368 nan 8.250 nan 0.000 0.461 17 R N 1.792 122.186 120.500 -0.177 0.000 2.536 17 R HA 0.328 4.667 4.340 -0.001 0.000 0.279 17 R C -0.339 175.792 176.300 -0.281 0.000 1.001 17 R CA -0.738 55.280 56.100 -0.137 0.000 1.027 17 R CB 0.201 30.484 30.300 -0.029 0.000 1.096 17 R HN 0.506 nan 8.270 nan 0.000 0.502 18 Y N -0.439 119.861 120.300 0.001 0.000 2.374 18 Y HA 0.412 4.961 4.550 -0.001 0.000 0.322 18 Y C 1.176 177.013 175.900 -0.106 0.000 1.275 18 Y CA -0.206 57.884 58.100 -0.017 0.000 1.307 18 Y CB 1.378 39.809 38.460 -0.049 0.000 1.282 18 Y HN 0.589 nan 8.280 nan 0.000 0.509 19 T N -0.729 113.844 114.554 0.032 0.000 2.903 19 T HA 0.497 4.847 4.350 -0.001 0.000 0.299 19 T C -1.348 173.305 174.700 -0.078 0.000 1.093 19 T CA -1.010 61.065 62.100 -0.042 0.000 1.002 19 T CB 1.298 70.164 68.868 -0.003 0.000 1.127 19 T HN 0.535 nan 8.240 nan 0.000 0.488 20 L N 4.078 125.215 121.223 -0.144 0.000 2.361 20 L HA 0.473 4.812 4.340 -0.001 0.000 0.278 20 L C -2.028 174.812 176.870 -0.050 0.000 1.113 20 L CA -1.174 53.530 54.840 -0.227 0.000 0.849 20 L CB 0.173 42.038 42.059 -0.323 0.000 1.155 20 L HN 0.564 nan 8.230 nan 0.000 0.452 21 P HA 0.412 nan 4.420 nan 0.000 0.279 21 P C -2.809 174.585 177.300 0.158 0.000 1.252 21 P CA -1.642 61.548 63.100 0.150 0.000 0.811 21 P CB 0.425 32.282 31.700 0.262 0.000 1.035 22 P HA 0.259 nan 4.420 nan 0.000 0.276 22 P C -0.008 177.122 177.300 -0.283 0.000 1.244 22 P CA -0.330 62.719 63.100 -0.084 0.000 0.801 22 P CB 0.507 32.145 31.700 -0.103 0.000 1.006 23 L N 3.683 124.505 121.223 -0.668 0.000 2.452 23 L HA 0.128 4.467 4.340 -0.001 0.000 0.267 23 L C -1.283 175.166 176.870 -0.703 0.000 1.188 23 L CA -1.272 53.031 54.840 -0.896 0.000 0.821 23 L CB 0.414 41.757 42.059 -1.194 0.000 1.102 23 L HN 0.339 nan 8.230 nan 0.000 0.470 24 P HA 0.048 nan 4.420 nan 0.000 0.253 24 P C -1.440 175.608 177.300 -0.420 0.000 1.260 24 P CA 0.549 63.349 63.100 -0.500 0.000 0.800 24 P CB 0.111 31.635 31.700 -0.294 0.000 1.162 25 Y N -4.157 116.040 120.300 -0.172 0.000 2.788 25 Y HA 0.696 5.246 4.550 -0.001 0.000 0.335 25 Y C -0.640 175.109 175.900 -0.251 0.000 1.287 25 Y CA -2.922 55.085 58.100 -0.156 0.000 1.068 25 Y CB -0.090 38.317 38.460 -0.088 0.000 1.340 25 Y HN -0.239 nan 8.280 nan 0.000 0.449 26 A N 0.072 122.950 122.820 0.097 0.000 2.425 26 A HA 0.332 4.652 4.320 -0.001 0.000 0.242 26 A C -0.091 177.516 177.584 0.038 0.000 1.077 26 A CA -0.239 51.776 52.037 -0.038 0.000 0.781 26 A CB -0.329 18.682 19.000 0.018 0.000 1.020 26 A HN 0.782 nan 8.150 nan 0.000 0.494 27 Y N 0.948 121.294 120.300 0.077 0.000 2.333 27 Y HA -0.177 4.373 4.550 -0.001 0.000 0.290 27 Y C 2.204 178.167 175.900 0.105 0.000 1.144 27 Y CA 2.026 60.177 58.100 0.085 0.000 1.228 27 Y CB -0.205 38.284 38.460 0.048 0.000 0.985 27 Y HN 0.842 nan 8.280 nan 0.000 0.542 28 N N -0.439 118.385 118.700 0.207 0.000 2.280 28 N HA 0.112 4.851 4.740 -0.001 0.000 0.192 28 N C 1.394 176.948 175.510 0.074 0.000 1.109 28 N CA 0.729 53.860 53.050 0.134 0.000 0.855 28 N CB -0.485 38.063 38.487 0.101 0.000 0.974 28 N HN 0.129 nan 8.380 nan 0.000 0.482 29 A N 0.607 123.459 122.820 0.054 0.000 2.125 29 A HA 0.073 4.392 4.320 -0.001 0.000 0.219 29 A C 1.780 179.305 177.584 -0.099 0.000 1.156 29 A CA 0.643 52.660 52.037 -0.033 0.000 0.671 29 A CB -0.431 18.537 19.000 -0.054 0.000 0.794 29 A HN 0.344 nan 8.150 nan 0.000 0.459 30 L N -0.270 120.917 121.223 -0.060 0.000 2.769 30 L HA 0.165 4.504 4.340 -0.001 0.000 0.240 30 L C 0.003 176.934 176.870 0.102 0.000 1.163 30 L CA -0.330 54.512 54.840 0.004 0.000 0.962 30 L CB -0.155 41.902 42.059 -0.003 0.000 1.258 30 L HN 0.355 nan 8.230 nan 0.000 0.513 31 E N 2.294 122.511 120.200 0.028 0.000 2.390 31 E HA 0.053 4.402 4.350 -0.001 0.000 0.261 31 E C -1.465 174.984 176.600 -0.251 0.000 1.076 31 E CA -1.338 55.031 56.400 -0.052 0.000 0.905 31 E CB 0.717 30.402 29.700 -0.025 0.000 0.984 31 E HN -0.012 nan 8.360 nan 0.000 0.427 32 P HA -0.032 nan 4.420 nan 0.000 0.257 32 P C 0.276 177.439 177.300 -0.229 0.000 1.281 32 P CA 0.538 63.451 63.100 -0.312 0.000 0.826 32 P CB 0.132 31.657 31.700 -0.292 0.000 1.237 33 Y N 1.063 121.459 120.300 0.160 0.000 2.181 33 Y HA 0.011 4.561 4.550 -0.001 0.000 0.288 33 Y C 1.650 177.784 175.900 0.390 0.000 1.146 33 Y CA 0.750 59.007 58.100 0.261 0.000 1.164 33 Y CB -0.576 37.990 38.460 0.176 0.000 0.982 33 Y HN -0.108 nan 8.280 nan 0.000 0.515 34 I N 0.331 121.151 120.570 0.416 0.000 2.500 34 I HA 0.190 4.360 4.170 -0.001 0.000 0.286 34 I C -0.258 176.030 176.117 0.286 0.000 1.063 34 I CA -1.035 60.528 61.300 0.438 0.000 1.062 34 I CB 1.590 39.892 38.000 0.502 0.000 1.223 34 I HN -0.090 nan 8.210 nan 0.000 0.435 35 S N 4.234 120.075 115.700 0.235 0.000 2.568 35 S HA 0.223 4.693 4.470 -0.001 0.000 0.282 35 S C 1.278 175.991 174.600 0.189 0.000 1.338 35 S CA 0.058 58.353 58.200 0.158 0.000 1.045 35 S CB 1.586 64.852 63.200 0.110 0.000 0.873 35 S HN 0.757 nan 8.310 nan 0.000 0.516 36 A N 1.241 124.152 122.820 0.152 0.000 2.067 36 A HA -0.060 4.259 4.320 -0.001 0.000 0.219 36 A C 2.110 179.766 177.584 0.120 0.000 1.158 36 A CA 1.386 53.526 52.037 0.171 0.000 0.661 36 A CB -0.922 18.168 19.000 0.150 0.000 0.801 36 A HN 1.035 nan 8.150 nan 0.000 0.452 37 E N -0.200 120.060 120.200 0.099 0.000 2.110 37 E HA -0.102 4.247 4.350 -0.001 0.000 0.193 37 E C 0.735 177.399 176.600 0.107 0.000 0.988 37 E CA 0.375 56.818 56.400 0.072 0.000 0.804 37 E CB -0.129 29.610 29.700 0.066 0.000 0.745 37 E HN 0.644 nan 8.360 nan 0.000 0.458 41 L N 1.115 122.362 121.223 0.039 0.000 1.994 41 L HA -0.149 4.190 4.340 -0.001 0.000 0.208 41 L C 2.426 179.495 176.870 0.331 0.000 1.071 41 L CA 2.086 57.003 54.840 0.128 0.000 0.745 41 L CB -0.676 41.486 42.059 0.171 0.000 0.892 41 L HN 0.434 nan 8.230 nan 0.000 0.431 42 H N -1.397 117.905 119.070 0.387 0.000 2.319 42 H HA -0.263 4.292 4.556 -0.001 0.000 0.297 42 H C 2.470 178.173 175.328 0.625 0.000 1.097 42 H CA 1.920 58.322 56.048 0.590 0.000 1.285 42 H CB 0.145 30.366 29.762 0.765 0.000 1.368 42 H HN 0.360 nan 8.280 nan 0.000 0.495 43 H N 0.343 119.681 119.070 0.446 0.000 2.307 43 H HA -0.070 4.485 4.556 -0.001 0.000 0.303 43 H C 2.110 177.520 175.328 0.138 0.000 1.073 43 H CA 1.552 57.728 56.048 0.213 0.000 1.338 43 H CB 0.229 29.858 29.762 -0.222 0.000 1.389 43 H HN 0.516 nan 8.280 nan 0.000 0.503 44 Q N -0.171 119.637 119.800 0.014 0.000 2.172 44 Q HA -0.068 4.272 4.340 -0.001 0.000 0.200 44 Q C 2.165 178.086 176.000 -0.133 0.000 0.964 44 Q CA 0.796 56.541 55.803 -0.097 0.000 0.855 44 Q CB 0.450 29.152 28.738 -0.060 0.000 0.918 44 Q HN 0.297 nan 8.270 nan 0.000 0.444 45 K N -0.406 119.925 120.400 -0.117 0.000 2.159 45 K HA 0.042 4.361 4.320 -0.001 0.000 0.210 45 K C 1.977 178.364 176.600 -0.355 0.000 1.026 45 K CA 0.724 56.858 56.287 -0.254 0.000 0.959 45 K CB -0.505 31.787 32.500 -0.347 0.000 0.890 45 K HN 0.250 nan 8.250 nan 0.000 0.459 46 H N 0.326 119.290 119.070 -0.177 0.000 2.290 46 H HA -0.137 4.418 4.556 -0.001 0.000 0.298 46 H C 2.256 177.269 175.328 -0.526 0.000 1.087 46 H CA 1.828 57.643 56.048 -0.389 0.000 1.291 46 H CB -0.382 29.184 29.762 -0.328 0.000 1.369 46 H HN 0.459 nan 8.280 nan 0.000 0.492 47 H N 0.332 119.301 119.070 -0.169 0.000 2.321 47 H HA -0.166 4.390 4.556 -0.001 0.000 0.300 47 H C 2.552 177.759 175.328 -0.202 0.000 1.087 47 H CA 1.256 57.203 56.048 -0.169 0.000 1.319 47 H CB 0.394 30.234 29.762 0.130 0.000 1.379 47 H HN 0.159 nan 8.280 nan 0.000 0.501 48 Q N 0.645 120.360 119.800 -0.141 0.000 2.112 48 Q HA -0.111 4.229 4.340 -0.001 0.000 0.206 48 Q C 2.485 178.376 176.000 -0.181 0.000 0.987 48 Q CA 1.974 57.654 55.803 -0.205 0.000 0.858 48 Q CB -0.907 27.704 28.738 -0.211 0.000 0.905 48 Q HN 0.579 nan 8.270 nan 0.000 0.420 49 G N -1.174 107.460 108.800 -0.276 0.000 2.442 49 G HA2 -0.263 3.697 3.960 -0.001 0.000 0.219 49 G HA3 -0.263 3.697 3.960 -0.001 0.000 0.219 49 G C 0.836 175.663 174.900 -0.123 0.000 1.141 49 G CA 1.080 46.021 45.100 -0.266 0.000 0.763 49 G HN 0.445 nan 8.290 nan 0.000 0.554 50 Y N 0.280 120.662 120.300 0.137 0.000 2.314 50 Y HA 0.059 4.609 4.550 -0.001 0.000 0.293 50 Y C 2.883 178.824 175.900 0.068 0.000 1.129 50 Y CA -0.166 58.082 58.100 0.247 0.000 1.201 50 Y CB -0.805 37.696 38.460 0.067 0.000 0.999 50 Y HN 0.051 nan 8.280 nan 0.000 0.541 51 V N 0.609 120.571 119.914 0.081 0.000 2.358 51 V HA -0.269 3.850 4.120 -0.001 0.000 0.246 51 V C 1.899 177.950 176.094 -0.070 0.000 1.047 51 V CA 1.947 64.183 62.300 -0.106 0.000 1.035 51 V CB -0.482 31.206 31.823 -0.224 0.000 0.658 51 V HN 0.437 nan 8.190 nan 0.000 0.452 52 N N 0.887 119.535 118.700 -0.087 0.000 2.188 52 N HA -0.096 4.643 4.740 -0.001 0.000 0.184 52 N C 1.880 177.299 175.510 -0.152 0.000 1.018 52 N CA 1.528 54.519 53.050 -0.099 0.000 0.858 52 N CB -0.700 37.724 38.487 -0.106 0.000 0.989 52 N HN 0.510 nan 8.380 nan 0.000 0.426 53 G N 0.750 109.371 108.800 -0.298 0.000 2.421 53 G HA2 -0.155 3.804 3.960 -0.001 0.000 0.216 53 G HA3 -0.155 3.804 3.960 -0.001 0.000 0.216 53 G C 1.674 176.401 174.900 -0.288 0.000 1.171 53 G CA 1.170 45.830 45.100 -0.734 0.000 0.775 53 G HN 0.437 nan 8.290 nan 0.000 0.543 54 A N 1.236 124.022 122.820 -0.057 0.000 1.902 54 A HA -0.101 4.218 4.320 -0.001 0.000 0.217 54 A C 2.291 179.921 177.584 0.078 0.000 1.181 54 A CA 1.942 54.004 52.037 0.042 0.000 0.623 54 A CB -0.446 18.513 19.000 -0.068 0.000 0.818 54 A HN 0.350 nan 8.150 nan 0.000 0.443 55 N N 0.436 119.177 118.700 0.069 0.000 2.142 55 N HA -0.074 4.665 4.740 -0.001 0.000 0.186 55 N C 1.861 177.398 175.510 0.045 0.000 1.023 55 N CA 1.516 54.619 53.050 0.088 0.000 0.852 55 N CB -0.597 37.923 38.487 0.055 0.000 0.998 55 N HN 0.464 nan 8.380 nan 0.000 0.424 56 A N 0.828 123.647 122.820 -0.001 0.000 1.933 56 A HA 0.061 4.380 4.320 -0.001 0.000 0.218 56 A C 2.317 179.918 177.584 0.028 0.000 1.175 56 A CA 1.794 53.829 52.037 -0.003 0.000 0.628 56 A CB -0.615 18.360 19.000 -0.042 0.000 0.814 56 A HN 0.317 nan 8.150 nan 0.000 0.444 57 A N -0.402 122.444 122.820 0.044 0.000 1.897 57 A HA 0.085 4.405 4.320 -0.001 0.000 0.215 57 A C 2.100 179.736 177.584 0.087 0.000 1.181 57 A CA 1.191 53.273 52.037 0.075 0.000 0.620 57 A CB -0.506 18.559 19.000 0.107 0.000 0.821 57 A HN 0.440 nan 8.150 nan 0.000 0.443 58 L N -0.734 120.551 121.223 0.103 0.000 2.131 58 L HA -0.178 4.162 4.340 -0.001 0.000 0.210 58 L C 2.602 179.528 176.870 0.093 0.000 1.092 58 L CA 1.559 56.468 54.840 0.115 0.000 0.759 58 L CB -0.330 41.816 42.059 0.146 0.000 0.903 58 L HN 0.420 nan 8.230 nan 0.000 0.435 59 E N 0.740 120.985 120.200 0.074 0.000 2.072 59 E HA -0.193 4.156 4.350 -0.001 0.000 0.191 59 E C 2.072 178.715 176.600 0.071 0.000 0.985 59 E CA 1.386 57.822 56.400 0.061 0.000 0.801 59 E CB 0.091 29.816 29.700 0.042 0.000 0.750 59 E HN 0.276 nan 8.360 nan 0.000 0.452 60 K N -0.274 120.170 120.400 0.074 0.000 2.097 60 K HA -0.061 4.259 4.320 -0.001 0.000 0.205 60 K C 2.196 178.878 176.600 0.136 0.000 1.050 60 K CA 1.117 57.455 56.287 0.086 0.000 0.938 60 K CB -0.131 32.406 32.500 0.062 0.000 0.718 60 K HN 0.165 nan 8.250 nan 0.000 0.442 61 L N 0.812 122.118 121.223 0.139 0.000 2.109 61 L HA -0.145 4.194 4.340 -0.001 0.000 0.207 61 L C 2.553 179.545 176.870 0.204 0.000 1.086 61 L CA 1.128 56.092 54.840 0.208 0.000 0.760 61 L CB -0.230 41.928 42.059 0.164 0.000 0.910 61 L HN 0.252 nan 8.230 nan 0.000 0.437 62 E N 0.359 120.633 120.200 0.125 0.000 2.072 62 E HA -0.229 4.120 4.350 -0.001 0.000 0.191 62 E C 2.130 178.768 176.600 0.063 0.000 0.985 62 E CA 1.065 57.511 56.400 0.078 0.000 0.801 62 E CB 0.193 29.926 29.700 0.055 0.000 0.750 62 E HN 0.328 nan 8.360 nan 0.000 0.452 63 K N -0.282 120.169 120.400 0.085 0.000 2.155 63 K HA -0.122 4.198 4.320 -0.001 0.000 0.203 63 K C 1.961 178.618 176.600 0.095 0.000 1.052 63 K CA 0.881 57.211 56.287 0.071 0.000 0.948 63 K CB -0.177 32.367 32.500 0.073 0.000 0.728 63 K HN 0.145 nan 8.250 nan 0.000 0.448 64 F N 1.984 121.945 119.950 0.019 0.000 2.146 64 F HA -0.119 4.408 4.527 -0.001 0.000 0.298 64 F C 1.834 177.644 175.800 0.017 0.000 1.096 64 F CA 1.366 59.377 58.000 0.018 0.000 1.275 64 F CB -0.077 38.936 39.000 0.022 0.000 1.008 64 F HN -0.178 nan 8.300 nan 0.000 0.480 65 R N 0.290 120.621 120.500 -0.282 0.000 2.148 65 R HA -0.058 4.281 4.340 -0.001 0.000 0.227 65 R C 1.884 178.045 176.300 -0.232 0.000 1.103 65 R CA 1.184 57.073 56.100 -0.352 0.000 0.983 65 R CB -0.250 29.982 30.300 -0.114 0.000 0.874 65 R HN 0.281 nan 8.270 nan 0.000 0.451 66 K N -0.504 119.817 120.400 -0.132 0.000 2.444 66 K HA 0.066 4.385 4.320 -0.001 0.000 0.193 66 K C 0.845 177.392 176.600 -0.087 0.000 1.024 66 K CA 0.520 56.757 56.287 -0.083 0.000 1.077 66 K CB 0.659 33.139 32.500 -0.034 0.000 0.833 66 K HN 0.348 nan 8.250 nan 0.000 0.517 67 G N 1.863 110.584 108.800 -0.133 0.000 2.189 67 G HA2 -0.316 3.643 3.960 -0.001 0.000 0.267 67 G HA3 -0.316 3.643 3.960 -0.001 0.000 0.267 67 G C 0.382 175.269 174.900 -0.023 0.000 0.975 67 G CA 0.599 45.644 45.100 -0.093 0.000 0.644 67 G HN 0.500 nan 8.290 nan 0.000 0.537 68 E N 0.159 120.357 120.200 -0.004 0.000 2.476 68 E HA 0.499 4.848 4.350 -0.001 0.000 0.191 68 E C 0.758 177.386 176.600 0.046 0.000 1.064 68 E CA 0.559 56.970 56.400 0.018 0.000 0.866 68 E CB 0.254 29.964 29.700 0.015 0.000 0.952 68 E HN 1.265 nan 8.360 nan 0.000 0.492 69 A N 0.662 123.529 122.820 0.079 0.000 2.596 69 A HA 0.168 4.487 4.320 -0.001 0.000 0.305 69 A C -0.493 177.220 177.584 0.216 0.000 1.032 69 A CA -0.918 51.187 52.037 0.113 0.000 0.776 69 A CB 0.966 20.024 19.000 0.097 0.000 1.253 69 A HN -0.117 nan 8.150 nan 0.000 0.402 70 Q N 0.317 120.229 119.800 0.187 0.000 2.591 70 Q HA 0.670 5.009 4.340 -0.001 0.000 0.204 70 Q C 0.259 176.331 176.000 0.120 0.000 1.148 70 Q CA 0.226 56.173 55.803 0.239 0.000 0.981 70 Q CB 0.320 29.128 28.738 0.116 0.000 3.255 70 Q HN 1.213 nan 8.270 nan 0.000 0.512 71 I N -0.465 120.055 120.570 -0.082 0.000 2.624 71 I HA -0.022 4.147 4.170 -0.001 0.000 0.296 71 I C -1.837 174.160 176.117 -0.200 0.000 1.792 71 I CA -0.323 60.864 61.300 -0.188 0.000 0.970 71 I CB 1.989 39.740 38.000 -0.415 0.000 1.502 71 I HN 0.407 nan 8.210 nan 0.000 0.549 72 D N 6.847 127.172 120.400 -0.125 0.000 2.468 72 D HA 0.141 4.780 4.640 -0.001 0.000 0.218 72 D C 0.834 177.064 176.300 -0.118 0.000 1.155 72 D CA -0.138 53.804 54.000 -0.097 0.000 0.924 72 D CB 0.915 41.685 40.800 -0.051 0.000 1.029 72 D HN 0.531 nan 8.370 nan 0.000 0.515 73 I N 4.419 124.890 120.570 -0.166 0.000 2.208 73 I HA -0.210 3.960 4.170 -0.001 0.000 0.245 73 I C 2.318 178.392 176.117 -0.071 0.000 1.097 73 I CA 1.407 62.614 61.300 -0.155 0.000 1.363 73 I CB -0.133 37.760 38.000 -0.178 0.000 1.051 73 I HN 0.378 nan 8.210 nan 0.000 0.413 74 R N 0.298 120.767 120.500 -0.051 0.000 2.070 74 R HA -0.178 4.161 4.340 -0.001 0.000 0.233 74 R C 2.298 178.593 176.300 -0.009 0.000 1.137 74 R CA 1.713 57.800 56.100 -0.022 0.000 0.945 74 R CB -0.529 29.760 30.300 -0.018 0.000 0.845 74 R HN 0.447 nan 8.270 nan 0.000 0.430 75 A N 0.219 123.031 122.820 -0.014 0.000 1.865 75 A HA -0.137 4.182 4.320 -0.001 0.000 0.217 75 A C 2.305 179.900 177.584 0.019 0.000 1.191 75 A CA 1.851 53.888 52.037 0.001 0.000 0.623 75 A CB -0.768 18.229 19.000 -0.006 0.000 0.826 75 A HN 0.249 nan 8.150 nan 0.000 0.444 76 V N 0.170 120.087 119.914 0.005 0.000 2.343 76 V HA -0.242 3.878 4.120 -0.001 0.000 0.247 76 V C 2.527 178.652 176.094 0.052 0.000 1.051 76 V CA 1.901 64.218 62.300 0.028 0.000 1.036 76 V CB -0.719 31.104 31.823 -0.000 0.000 0.654 76 V HN 0.555 nan 8.190 nan 0.000 0.451 77 L N -0.842 120.401 121.223 0.033 0.000 2.156 77 L HA -0.111 4.229 4.340 -0.001 0.000 0.208 77 L C 2.729 179.643 176.870 0.074 0.000 1.095 77 L CA 1.310 56.181 54.840 0.051 0.000 0.770 77 L CB -0.543 41.535 42.059 0.032 0.000 0.914 77 L HN 0.235 nan 8.230 nan 0.000 0.439 78 R N 0.002 120.542 120.500 0.066 0.000 2.075 78 R HA -0.136 4.204 4.340 -0.001 0.000 0.232 78 R C 1.902 178.282 176.300 0.134 0.000 1.126 78 R CA 1.411 57.559 56.100 0.081 0.000 0.963 78 R CB -0.177 30.151 30.300 0.046 0.000 0.858 78 R HN 0.349 nan 8.270 nan 0.000 0.435 79 D N 0.692 121.178 120.400 0.143 0.000 2.097 79 D HA -0.157 4.482 4.640 -0.001 0.000 0.197 79 D C 1.857 178.358 176.300 0.335 0.000 0.984 79 D CA 0.849 54.998 54.000 0.248 0.000 0.826 79 D CB -0.236 40.695 40.800 0.218 0.000 0.973 79 D HN 0.050 nan 8.370 nan 0.000 0.460 80 L N 0.869 122.222 121.223 0.216 0.000 2.012 80 L HA -0.152 4.187 4.340 -0.001 0.000 0.210 80 L C 2.333 179.296 176.870 0.156 0.000 1.073 80 L CA 1.730 56.678 54.840 0.181 0.000 0.748 80 L CB -1.031 41.099 42.059 0.120 0.000 0.891 80 L HN -0.084 nan 8.230 nan 0.000 0.431 81 S N -1.275 114.509 115.700 0.139 0.000 2.359 81 S HA -0.278 4.191 4.470 -0.001 0.000 0.224 81 S C 2.052 176.727 174.600 0.126 0.000 1.035 81 S CA 1.664 59.929 58.200 0.108 0.000 1.018 81 S CB -0.748 62.518 63.200 0.111 0.000 0.876 81 S HN 0.541 nan 8.310 nan 0.000 0.448 82 F N 1.576 121.545 119.950 0.033 0.000 2.046 82 F HA -0.108 4.418 4.527 -0.001 0.000 0.297 82 F C 2.152 177.905 175.800 -0.078 0.000 1.123 82 F CA 2.484 60.474 58.000 -0.018 0.000 1.199 82 F CB -0.896 38.049 39.000 -0.092 0.000 0.972 82 F HN 0.363 nan 8.300 nan 0.000 0.474 83 H N -0.803 118.346 119.070 0.132 0.000 2.389 83 H HA -0.099 4.457 4.556 -0.001 0.000 0.299 83 H C 1.939 177.192 175.328 -0.124 0.000 1.081 83 H CA 1.514 57.564 56.048 0.004 0.000 1.345 83 H CB -0.389 29.512 29.762 0.231 0.000 1.393 83 H HN 0.311 nan 8.280 nan 0.000 0.520 84 L N 1.004 122.225 121.223 -0.003 0.000 2.012 84 L HA -0.192 4.147 4.340 -0.001 0.000 0.210 84 L C 1.395 178.138 176.870 -0.212 0.000 1.073 84 L CA 1.854 56.599 54.840 -0.159 0.000 0.748 84 L CB -0.639 41.324 42.059 -0.160 0.000 0.891 84 L HN 0.181 nan 8.230 nan 0.000 0.431 85 N N -0.558 118.005 118.700 -0.228 0.000 2.166 85 N HA -0.117 4.623 4.740 -0.001 0.000 0.186 85 N C 1.799 177.014 175.510 -0.492 0.000 1.019 85 N CA 1.224 54.093 53.050 -0.302 0.000 0.856 85 N CB -0.560 37.836 38.487 -0.151 0.000 0.993 85 N HN 0.523 nan 8.380 nan 0.000 0.426 86 G N 0.246 108.611 108.800 -0.724 0.000 2.491 86 G HA2 -0.368 3.591 3.960 -0.001 0.000 0.218 86 G HA3 -0.368 3.591 3.960 -0.001 0.000 0.218 86 G C 1.402 175.980 174.900 -0.536 0.000 1.180 86 G CA 1.491 45.792 45.100 -1.331 0.000 0.774 86 G HN 0.415 nan 8.290 nan 0.000 0.562 87 H N 0.955 119.841 119.070 -0.306 0.000 2.321 87 H HA 0.052 4.608 4.556 -0.001 0.000 0.300 87 H C 2.511 177.789 175.328 -0.084 0.000 1.087 87 H CA 1.595 57.615 56.048 -0.047 0.000 1.319 87 H CB -0.375 29.417 29.762 0.051 0.000 1.379 87 H HN 0.358 nan 8.280 nan 0.000 0.501 88 I N -0.121 120.214 120.570 -0.392 0.000 2.179 88 I HA -0.274 3.895 4.170 -0.001 0.000 0.242 88 I C 2.405 178.284 176.117 -0.397 0.000 1.088 88 I CA 1.255 62.307 61.300 -0.413 0.000 1.357 88 I CB -0.288 37.503 38.000 -0.348 0.000 1.051 88 I HN 0.245 nan 8.210 nan 0.000 0.409 89 L N -0.475 120.424 121.223 -0.540 0.000 2.093 89 L HA -0.211 4.128 4.340 -0.001 0.000 0.208 89 L C 2.531 178.997 176.870 -0.673 0.000 1.085 89 L CA 1.352 55.701 54.840 -0.818 0.000 0.755 89 L CB -0.769 40.385 42.059 -1.509 0.000 0.904 89 L HN 0.285 nan 8.230 nan 0.000 0.435 90 H N -1.216 117.535 119.070 -0.533 0.000 2.428 90 H HA -0.065 4.490 4.556 -0.001 0.000 0.296 90 H C 2.510 177.653 175.328 -0.309 0.000 1.062 90 H CA 1.281 57.025 56.048 -0.507 0.000 1.350 90 H CB 0.122 29.344 29.762 -0.900 0.000 1.403 90 H HN 0.158 nan 8.280 nan 0.000 0.533 91 S N -0.276 115.429 115.700 0.009 0.000 2.399 91 S HA -0.086 4.383 4.470 -0.001 0.000 0.231 91 S C 2.053 176.727 174.600 0.124 0.000 1.022 91 S CA 1.017 59.347 58.200 0.216 0.000 0.983 91 S CB -0.031 63.190 63.200 0.036 0.000 0.803 91 S HN 0.340 nan 8.310 nan 0.000 0.480 92 I N -0.127 120.434 120.570 -0.014 0.000 2.400 92 I HA -0.051 4.119 4.170 -0.001 0.000 0.248 92 I C 2.033 178.204 176.117 0.089 0.000 1.109 92 I CA 0.607 61.919 61.300 0.020 0.000 1.425 92 I CB -0.299 37.674 38.000 -0.046 0.000 1.094 92 I HN 0.180 nan 8.210 nan 0.000 0.425 93 F N 1.588 121.437 119.950 -0.168 0.000 2.087 93 F HA -0.281 4.246 4.527 -0.001 0.000 0.299 93 F C 2.066 177.873 175.800 0.013 0.000 1.100 93 F CA 1.655 59.577 58.000 -0.130 0.000 1.226 93 F CB -0.694 38.083 39.000 -0.372 0.000 0.983 93 F HN 0.051 nan 8.300 nan 0.000 0.479 94 W N 1.109 122.524 121.300 0.192 0.000 2.355 94 W HA -0.140 4.520 4.660 -0.001 0.000 0.309 94 W C -0.205 176.346 176.519 0.052 0.000 1.206 94 W CA 0.870 58.260 57.345 0.075 0.000 1.284 94 W CB -2.278 27.232 29.460 0.084 0.000 1.145 94 W HN 0.048 nan 8.180 nan 0.000 0.502 95 P HA -0.072 nan 4.420 nan 0.000 0.233 95 P C -0.183 177.165 177.300 0.080 0.000 1.167 95 P CA 1.024 64.213 63.100 0.149 0.000 0.770 95 P CB -0.182 31.586 31.700 0.112 0.000 0.837 99 P HA 0.261 nan 4.420 nan 0.000 0.265 99 P C -2.451 174.814 177.300 -0.058 0.000 1.187 99 P CA -0.121 62.903 63.100 -0.126 0.000 0.766 99 P CB -0.300 31.354 31.700 -0.077 0.000 0.820 100 P HA -0.057 nan 4.420 nan 0.000 0.264 100 P C 1.066 178.372 177.300 0.010 0.000 1.173 100 P CA 1.816 64.927 63.100 0.018 0.000 0.761 100 P CB 0.069 31.845 31.700 0.127 0.000 0.794 101 G N 2.604 111.406 108.800 0.003 0.000 4.244 101 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.222 101 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.222 101 G C 1.290 176.193 174.900 0.005 0.000 1.665 101 G CA 0.347 45.452 45.100 0.009 0.000 1.315 101 G HN 0.590 nan 8.290 nan 0.000 0.637 102 K N 1.929 122.327 120.400 -0.003 0.000 2.148 102 K HA 0.212 4.531 4.320 -0.001 0.000 0.204 102 K C 1.325 177.913 176.600 -0.019 0.000 1.050 102 K CA 1.494 57.781 56.287 -0.001 0.000 0.942 102 K CB -0.449 32.050 32.500 -0.002 0.000 0.724 102 K HN 0.722 nan 8.250 nan 0.000 0.446 103 G N -0.509 108.256 108.800 -0.059 0.000 2.454 103 G HA2 0.538 4.498 3.960 -0.001 0.000 0.329 103 G HA3 0.538 4.498 3.960 -0.001 0.000 0.329 103 G C -0.466 174.378 174.900 -0.094 0.000 1.177 103 G CA -0.152 44.870 45.100 -0.130 0.000 0.951 103 G HN 0.477 nan 8.290 nan 0.000 0.485 104 G N -1.052 107.687 108.800 -0.103 0.000 0.000 104 G HA2 0.540 4.499 3.960 -0.001 0.000 0.000 104 G HA3 0.540 4.499 3.960 -0.001 0.000 0.000 104 G C 0.677 175.659 174.900 0.137 0.000 0.000 104 G CA 0.429 45.518 45.100 -0.018 0.000 0.000 104 G HN 2.825 nan 8.290 nan 0.000 0.000 105 G N -0.849 108.018 108.800 0.111 0.000 2.894 105 G HA2 0.062 4.021 3.960 -0.001 0.000 0.247 105 G HA3 0.062 4.021 3.960 -0.001 0.000 0.247 105 G C 0.174 175.072 174.900 -0.004 0.000 1.442 105 G CA 0.702 45.839 45.100 0.061 0.000 0.897 105 G HN 1.195 nan 8.290 nan 0.000 0.550 106 K N 1.337 121.573 120.400 -0.273 0.000 2.258 106 K HA 0.377 4.696 4.320 -0.001 0.000 0.264 106 K C -1.689 174.327 176.600 -0.973 0.000 1.007 106 K CA -0.666 55.116 56.287 -0.840 0.000 0.941 106 K CB 0.869 32.965 32.500 -0.673 0.000 0.966 106 K HN 0.471 nan 8.250 nan 0.000 0.480 107 P HA 0.200 nan 4.420 nan 0.000 0.282 107 P C -0.502 176.357 177.300 -0.734 0.000 1.259 107 P CA -0.435 61.797 63.100 -1.447 0.000 0.826 107 P CB 1.585 31.938 31.700 -2.245 0.000 1.064 108 G N -0.602 107.933 108.800 -0.443 0.000 3.247 108 G HA2 0.569 4.528 3.960 -0.001 0.000 0.163 108 G HA3 0.569 4.528 3.960 -0.001 0.000 0.163 108 G C 0.383 175.169 174.900 -0.191 0.000 1.206 108 G CA -0.165 44.775 45.100 -0.267 0.000 0.918 108 G HN 0.746 nan 8.290 nan 0.000 0.625 109 G N -0.186 108.545 108.800 -0.116 0.000 2.549 109 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.338 109 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.338 109 G C 1.084 175.941 174.900 -0.073 0.000 1.342 109 G CA 0.798 45.853 45.100 -0.074 0.000 0.935 109 G HN 0.604 nan 8.290 nan 0.000 0.534 110 K N -0.795 119.579 120.400 -0.043 0.000 2.288 110 K HA 0.027 4.347 4.320 -0.001 0.000 0.201 110 K C 2.519 179.105 176.600 -0.023 0.000 1.048 110 K CA 1.136 57.407 56.287 -0.026 0.000 0.956 110 K CB -0.412 32.080 32.500 -0.012 0.000 0.746 110 K HN 0.430 nan 8.250 nan 0.000 0.461 111 I N 1.269 121.816 120.570 -0.039 0.000 2.361 111 I HA -0.226 3.943 4.170 -0.001 0.000 0.251 111 I C 1.872 177.903 176.117 -0.142 0.000 1.133 111 I CA 1.156 62.429 61.300 -0.044 0.000 1.413 111 I CB -0.268 37.735 38.000 0.006 0.000 1.073 111 I HN 0.086 nan 8.210 nan 0.000 0.424 112 A N -0.374 122.326 122.820 -0.201 0.000 1.898 112 A HA -0.126 4.193 4.320 -0.001 0.000 0.214 112 A C 2.014 179.534 177.584 -0.107 0.000 1.183 112 A CA 1.586 53.479 52.037 -0.239 0.000 0.622 112 A CB -0.747 18.081 19.000 -0.286 0.000 0.824 112 A HN 0.417 nan 8.150 nan 0.000 0.444 113 D N 0.391 120.750 120.400 -0.069 0.000 2.087 113 D HA -0.149 4.490 4.640 -0.001 0.000 0.192 113 D C 1.954 178.264 176.300 0.016 0.000 0.993 113 D CA 1.219 55.201 54.000 -0.030 0.000 0.828 113 D CB -0.494 40.291 40.800 -0.025 0.000 0.968 113 D HN 0.392 nan 8.370 nan 0.000 0.448 114 L N 0.513 121.780 121.223 0.074 0.000 2.079 114 L HA -0.146 4.193 4.340 -0.001 0.000 0.210 114 L C 2.548 179.612 176.870 0.323 0.000 1.081 114 L CA 0.626 55.597 54.840 0.219 0.000 0.752 114 L CB -0.226 42.020 42.059 0.311 0.000 0.896 114 L HN 0.047 nan 8.230 nan 0.000 0.433 115 I N -0.223 120.464 120.570 0.194 0.000 2.315 115 I HA -0.266 3.903 4.170 -0.001 0.000 0.248 115 I C 2.038 178.344 176.117 0.314 0.000 1.117 115 I CA 0.920 62.366 61.300 0.244 0.000 1.404 115 I CB -0.295 37.627 38.000 -0.129 0.000 1.071 115 I HN 0.361 nan 8.210 nan 0.000 0.419 116 N N 0.843 119.627 118.700 0.139 0.000 2.270 116 N HA -0.176 4.564 4.740 -0.001 0.000 0.181 116 N C 1.741 177.281 175.510 0.049 0.000 1.016 116 N CA 0.966 54.077 53.050 0.100 0.000 0.870 116 N CB -0.223 38.278 38.487 0.024 0.000 0.979 116 N HN 0.372 nan 8.380 nan 0.000 0.431 117 K N -0.023 120.355 120.400 -0.036 0.000 2.057 117 K HA -0.036 4.284 4.320 -0.001 0.000 0.206 117 K C 1.143 177.518 176.600 -0.375 0.000 1.050 117 K CA 1.092 57.215 56.287 -0.272 0.000 0.935 117 K CB -0.047 32.153 32.500 -0.501 0.000 0.715 117 K HN 0.015 nan 8.250 nan 0.000 0.439 118 F N -0.958 119.012 119.950 0.033 0.000 2.619 118 F HA 0.132 4.658 4.527 -0.001 0.000 0.293 118 F C 1.159 176.705 175.800 -0.422 0.000 1.119 118 F CA 0.328 58.211 58.000 -0.196 0.000 1.445 118 F CB 0.294 39.130 39.000 -0.274 0.000 1.119 118 F HN -0.051 nan 8.300 nan 0.000 0.573 119 F N -1.332 118.767 119.950 0.247 0.000 2.728 119 F HA 0.444 4.970 4.527 -0.001 0.000 0.314 119 F C 1.918 177.793 175.800 0.125 0.000 1.094 119 F CA 0.341 58.467 58.000 0.210 0.000 1.217 119 F CB 0.205 39.385 39.000 0.300 0.000 1.056 119 F HN 0.019 nan 8.300 nan 0.000 0.577 120 G N 0.602 109.528 108.800 0.210 0.000 2.498 120 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.229 120 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.229 120 G C 0.375 175.351 174.900 0.128 0.000 1.156 120 G CA 0.336 45.509 45.100 0.122 0.000 0.680 120 G HN 0.764 nan 8.290 nan 0.000 0.512 121 S N -1.386 114.424 115.700 0.184 0.000 2.588 121 S HA 0.643 5.112 4.470 -0.001 0.000 0.269 121 S C 0.239 174.962 174.600 0.205 0.000 1.157 121 S CA 0.339 58.630 58.200 0.152 0.000 0.824 121 S CB 1.287 64.545 63.200 0.097 0.000 1.126 121 S HN 1.228 nan 8.310 nan 0.000 0.464 122 F N 1.536 121.489 119.950 0.005 0.000 2.234 122 F HA 0.130 4.656 4.527 -0.001 0.000 0.299 122 F C 1.958 177.765 175.800 0.012 0.000 1.087 122 F CA 1.732 59.723 58.000 -0.016 0.000 1.340 122 F CB -0.415 38.506 39.000 -0.132 0.000 1.031 122 F HN 0.734 nan 8.300 nan 0.000 0.500 123 E N 0.441 120.584 120.200 -0.095 0.000 2.072 123 E HA -0.187 4.162 4.350 -0.001 0.000 0.191 123 E C 2.095 178.590 176.600 -0.174 0.000 0.985 123 E CA 1.261 57.534 56.400 -0.211 0.000 0.801 123 E CB -0.264 29.387 29.700 -0.083 0.000 0.750 123 E HN 0.202 nan 8.360 nan 0.000 0.452 124 K N -0.099 120.290 120.400 -0.020 0.000 2.097 124 K HA -0.086 4.233 4.320 -0.001 0.000 0.205 124 K C 1.853 178.483 176.600 0.050 0.000 1.050 124 K CA 0.899 57.218 56.287 0.053 0.000 0.938 124 K CB -0.587 32.011 32.500 0.164 0.000 0.718 124 K HN 0.171 nan 8.250 nan 0.000 0.442 125 F N 1.405 121.280 119.950 -0.126 0.000 2.075 125 F HA -0.101 4.425 4.527 -0.001 0.000 0.297 125 F C 2.000 177.618 175.800 -0.303 0.000 1.113 125 F CA 2.038 59.803 58.000 -0.392 0.000 1.218 125 F CB -0.476 38.200 39.000 -0.539 0.000 0.984 125 F HN 0.024 nan 8.300 nan 0.000 0.472 126 K N 0.306 120.256 120.400 -0.751 0.000 2.113 126 K HA -0.270 4.049 4.320 -0.001 0.000 0.208 126 K C 2.292 178.605 176.600 -0.478 0.000 1.047 126 K CA 1.884 57.589 56.287 -0.970 0.000 0.928 126 K CB -0.381 31.319 32.500 -1.333 0.000 0.716 126 K HN 0.546 nan 8.250 nan 0.000 0.446 127 E N 0.477 120.481 120.200 -0.326 0.000 2.028 127 E HA -0.242 4.107 4.350 -0.001 0.000 0.191 127 E C 1.954 178.503 176.600 -0.085 0.000 0.988 127 E CA 1.354 57.661 56.400 -0.155 0.000 0.799 127 E CB 0.003 29.644 29.700 -0.098 0.000 0.755 127 E HN 0.372 nan 8.360 nan 0.000 0.447 128 E N -0.588 119.567 120.200 -0.074 0.000 2.110 128 E HA -0.201 4.148 4.350 -0.001 0.000 0.193 128 E C 1.905 178.480 176.600 -0.041 0.000 0.988 128 E CA 0.963 57.359 56.400 -0.007 0.000 0.804 128 E CB -0.173 29.605 29.700 0.130 0.000 0.745 128 E HN 0.244 nan 8.360 nan 0.000 0.458 129 F N 0.686 120.463 119.950 -0.289 0.000 2.128 129 F HA -0.106 4.421 4.527 -0.001 0.000 0.295 129 F C 2.430 178.206 175.800 -0.040 0.000 1.100 129 F CA 1.500 59.378 58.000 -0.204 0.000 1.260 129 F CB -0.247 38.526 39.000 -0.378 0.000 1.009 129 F HN -0.048 nan 8.300 nan 0.000 0.476 130 S N 0.048 115.929 115.700 0.302 0.000 2.368 130 S HA -0.208 4.261 4.470 -0.001 0.000 0.225 130 S C 1.837 176.444 174.600 0.012 0.000 1.030 130 S CA 1.254 59.601 58.200 0.244 0.000 0.999 130 S CB -0.345 63.015 63.200 0.266 0.000 0.844 130 S HN 0.414 nan 8.310 nan 0.000 0.459 131 Q N 1.090 120.876 119.800 -0.024 0.000 2.172 131 Q HA 0.166 4.505 4.340 -0.001 0.000 0.200 131 Q C 2.431 178.369 176.000 -0.104 0.000 0.964 131 Q CA 1.240 57.009 55.803 -0.057 0.000 0.855 131 Q CB -0.887 27.827 28.738 -0.040 0.000 0.918 131 Q HN 0.564 nan 8.270 nan 0.000 0.444 132 A N 1.178 123.907 122.820 -0.151 0.000 1.902 132 A HA -0.079 4.240 4.320 -0.001 0.000 0.217 132 A C 2.314 179.746 177.584 -0.254 0.000 1.181 132 A CA 1.966 53.879 52.037 -0.206 0.000 0.623 132 A CB -0.653 18.176 19.000 -0.285 0.000 0.818 132 A HN 0.352 nan 8.150 nan 0.000 0.443 133 A N -0.089 122.539 122.820 -0.319 0.000 1.873 133 A HA -0.114 4.205 4.320 -0.001 0.000 0.215 133 A C 2.059 179.517 177.584 -0.211 0.000 1.186 133 A CA 1.636 53.487 52.037 -0.310 0.000 0.616 133 A CB -0.417 18.368 19.000 -0.359 0.000 0.823 133 A HN 0.523 nan 8.150 nan 0.000 0.442 134 K N -0.057 120.246 120.400 -0.163 0.000 2.283 134 K HA -0.028 4.291 4.320 -0.001 0.000 0.202 134 K C 0.261 176.793 176.600 -0.113 0.000 1.048 134 K CA 0.958 57.167 56.287 -0.131 0.000 0.948 134 K CB -0.063 32.382 32.500 -0.093 0.000 0.742 134 K HN 0.354 nan 8.250 nan 0.000 0.458 135 N N 0.882 119.513 118.700 -0.116 0.000 2.321 135 N HA 0.061 4.800 4.740 -0.001 0.000 0.242 135 N C -0.772 174.673 175.510 -0.108 0.000 1.141 135 N CA 0.033 53.024 53.050 -0.098 0.000 0.864 135 N CB 0.950 39.389 38.487 -0.080 0.000 1.100 135 N HN -0.129 nan 8.380 nan 0.000 0.510 136 V N 1.258 121.094 119.914 -0.130 0.000 2.614 136 V HA 0.044 4.163 4.120 -0.001 0.000 0.291 136 V C 0.755 176.771 176.094 -0.130 0.000 1.049 136 V CA -0.318 61.900 62.300 -0.137 0.000 1.038 136 V CB 1.493 33.218 31.823 -0.163 0.000 0.980 136 V HN 0.190 nan 8.190 nan 0.000 0.481 137 E N 3.603 123.727 120.200 -0.126 0.000 2.130 137 E HA 0.512 4.861 4.350 -0.001 0.000 0.284 137 E C 0.574 177.076 176.600 -0.162 0.000 1.018 137 E CA 0.648 56.975 56.400 -0.121 0.000 0.817 137 E CB 0.721 30.361 29.700 -0.099 0.000 1.078 137 E HN 0.983 nan 8.360 nan 0.000 0.396 138 G N 2.120 110.817 108.800 -0.173 0.000 2.542 138 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.235 138 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.235 138 G C -0.074 174.620 174.900 -0.344 0.000 1.286 138 G CA -0.365 44.590 45.100 -0.242 0.000 0.904 138 G HN 1.035 nan 8.290 nan 0.000 0.577 139 V N -1.007 118.565 119.914 -0.569 0.000 3.036 139 V HA 0.965 5.085 4.120 -0.001 0.000 0.308 139 V C 1.146 176.777 176.094 -0.771 0.000 1.070 139 V CA 0.970 62.722 62.300 -0.914 0.000 1.056 139 V CB 0.833 31.535 31.823 -1.868 0.000 1.084 139 V HN 2.875 nan 8.190 nan 0.000 0.471 140 G N 0.887 109.291 108.800 -0.660 0.000 2.367 140 G HA2 0.392 4.351 3.960 -0.001 0.000 0.272 140 G HA3 0.392 4.351 3.960 -0.001 0.000 0.272 140 G C -2.223 172.637 174.900 -0.066 0.000 1.271 140 G CA -0.453 44.565 45.100 -0.136 0.000 0.893 140 G HN 0.933 nan 8.290 nan 0.000 0.485 141 W N -0.600 120.635 121.300 -0.108 0.000 3.047 141 W HA 0.803 5.462 4.660 -0.002 0.000 0.341 141 W C -0.039 176.329 176.519 -0.252 0.000 1.225 141 W CA -0.205 57.040 57.345 -0.166 0.000 1.150 141 W CB 2.074 31.451 29.460 -0.138 0.000 1.470 141 W HN 1.083 nan 8.180 nan 0.000 0.578 142 A N 2.260 125.025 122.820 -0.093 0.000 2.343 142 A HA 0.930 5.249 4.320 -0.001 0.000 0.316 142 A C -1.066 176.392 177.584 -0.210 0.000 1.104 142 A CA -0.774 51.019 52.037 -0.407 0.000 0.768 142 A CB 0.644 19.075 19.000 -0.949 0.000 1.213 142 A HN 0.727 nan 8.150 nan 0.000 0.456 143 I N -0.115 120.414 120.570 -0.069 0.000 2.769 143 I HA 0.751 4.921 4.170 -0.001 0.000 0.298 143 I C -1.410 174.945 176.117 0.396 0.000 1.128 143 I CA -1.167 60.280 61.300 0.246 0.000 1.031 143 I CB 2.035 40.118 38.000 0.139 0.000 1.235 143 I HN 0.497 nan 8.210 nan 0.000 0.423 144 L N 6.941 128.502 121.223 0.564 0.000 2.272 144 L HA 0.766 5.106 4.340 -0.001 0.000 0.289 144 L C -0.450 176.622 176.870 0.337 0.000 1.032 144 L CA -0.272 54.883 54.840 0.525 0.000 0.810 144 L CB 1.389 43.806 42.059 0.597 0.000 1.205 144 L HN 0.648 nan 8.230 nan 0.000 0.422 145 V N 2.708 122.786 119.914 0.273 0.000 3.074 145 V HA 0.575 4.694 4.120 -0.001 0.000 0.314 145 V C -1.339 174.876 176.094 0.201 0.000 1.117 145 V CA -0.920 61.504 62.300 0.206 0.000 1.014 145 V CB 1.644 33.549 31.823 0.137 0.000 1.057 145 V HN 0.702 nan 8.190 nan 0.000 0.438 146 Y N 1.409 121.750 120.300 0.068 0.000 2.335 146 Y HA 0.549 5.098 4.550 -0.000 0.000 0.339 146 Y C 0.282 176.188 175.900 0.010 0.000 0.987 146 Y CA -0.477 57.641 58.100 0.030 0.000 1.140 146 Y CB 1.352 39.835 38.460 0.039 0.000 1.173 146 Y HN 0.896 nan 8.280 nan 0.000 0.486 147 E N 9.014 128.942 120.200 -0.453 0.000 2.001 147 E HA 0.170 4.520 4.350 -0.001 0.000 0.279 147 E C -2.041 174.351 176.600 -0.347 0.000 1.045 147 E CA -2.240 53.987 56.400 -0.288 0.000 0.833 147 E CB 1.245 30.795 29.700 -0.250 0.000 1.077 147 E HN 0.492 nan 8.360 nan 0.000 0.397 148 P HA -0.150 nan 4.420 nan 0.000 0.222 148 P C 1.403 178.702 177.300 -0.003 0.000 1.147 148 P CA 0.322 63.436 63.100 0.023 0.000 0.790 148 P CB 0.450 32.211 31.700 0.100 0.000 0.780 149 L N 0.547 121.749 121.223 -0.035 0.000 2.027 149 L HA -0.031 4.309 4.340 -0.001 0.000 0.206 149 L C 1.740 178.595 176.870 -0.025 0.000 1.074 149 L CA 2.084 56.912 54.840 -0.020 0.000 0.745 149 L CB -1.055 40.990 42.059 -0.023 0.000 0.898 149 L HN -0.180 nan 8.230 nan 0.000 0.433 150 E N -0.063 120.099 120.200 -0.064 0.000 2.603 150 E HA 0.127 4.476 4.350 -0.001 0.000 0.211 150 E C -0.617 175.941 176.600 -0.071 0.000 0.995 150 E CA -0.090 56.282 56.400 -0.048 0.000 0.990 150 E CB 0.194 29.866 29.700 -0.046 0.000 1.036 150 E HN 0.455 nan 8.360 nan 0.000 0.475 151 E N 1.626 121.742 120.200 -0.140 0.000 2.966 151 E HA -0.245 4.104 4.350 -0.001 0.000 0.153 151 E C -0.170 176.239 176.600 -0.318 0.000 1.949 151 E CA 0.650 56.931 56.400 -0.199 0.000 0.672 151 E CB -1.125 28.654 29.700 0.131 0.000 1.072 151 E HN 0.377 nan 8.360 nan 0.000 0.344 152 Q N 0.507 119.798 119.800 -0.848 0.000 2.702 152 Q HA 0.564 4.903 4.340 -0.001 0.000 0.289 152 Q C -1.351 174.046 176.000 -1.006 0.000 0.923 152 Q CA -1.102 54.033 55.803 -1.114 0.000 0.787 152 Q CB 1.004 29.159 28.738 -0.973 0.000 1.476 152 Q HN 0.235 nan 8.270 nan 0.000 0.402 153 L N 1.776 122.393 121.223 -1.010 0.000 2.326 153 L HA 0.610 4.950 4.340 -0.001 0.000 0.278 153 L C -0.616 176.196 176.870 -0.096 0.000 1.092 153 L CA -0.598 54.115 54.840 -0.212 0.000 0.810 153 L CB 0.835 43.054 42.059 0.266 0.000 1.153 153 L HN 0.526 nan 8.230 nan 0.000 0.439 154 L N 3.905 125.196 121.223 0.113 0.000 2.409 154 L HA 0.564 4.903 4.340 -0.001 0.000 0.262 154 L C -0.756 176.299 176.870 0.309 0.000 0.992 154 L CA -0.544 54.397 54.840 0.169 0.000 0.817 154 L CB 2.911 44.985 42.059 0.024 0.000 1.350 154 L HN 0.458 nan 8.230 nan 0.000 0.411 155 I N 2.838 123.605 120.570 0.328 0.000 2.377 155 I HA 0.478 4.647 4.170 -0.001 0.000 0.293 155 I C -0.728 175.456 176.117 0.111 0.000 0.987 155 I CA -0.431 61.031 61.300 0.270 0.000 1.185 155 I CB 1.652 39.813 38.000 0.268 0.000 1.341 155 I HN 0.312 nan 8.210 nan 0.000 0.455 156 L N 5.726 126.980 121.223 0.051 0.000 2.354 156 L HA 0.478 4.817 4.340 -0.001 0.000 0.264 156 L C -0.581 176.243 176.870 -0.077 0.000 1.008 156 L CA -0.747 54.087 54.840 -0.009 0.000 0.819 156 L CB 2.132 44.193 42.059 0.004 0.000 1.339 156 L HN 0.509 nan 8.230 nan 0.000 0.420 157 Q N 2.609 122.355 119.800 -0.090 0.000 2.290 157 Q HA 0.513 4.853 4.340 -0.001 0.000 0.259 157 Q C -1.094 174.841 176.000 -0.109 0.000 0.941 157 Q CA -0.706 55.029 55.803 -0.113 0.000 0.912 157 Q CB 2.446 31.119 28.738 -0.109 0.000 1.244 157 Q HN 0.303 nan 8.270 nan 0.000 0.441 158 I N 2.443 122.959 120.570 -0.091 0.000 2.404 158 I HA 0.295 4.464 4.170 -0.001 0.000 0.293 158 I C 0.042 176.137 176.117 -0.037 0.000 0.992 158 I CA -0.488 60.737 61.300 -0.125 0.000 1.149 158 I CB 1.684 39.573 38.000 -0.186 0.000 1.315 158 I HN 0.598 nan 8.210 nan 0.000 0.446 159 E N 5.627 125.788 120.200 -0.066 0.000 2.216 159 E HA 0.376 4.725 4.350 -0.001 0.000 0.279 159 E C -0.073 176.529 176.600 0.003 0.000 0.997 159 E CA -0.425 55.934 56.400 -0.068 0.000 0.817 159 E CB 1.322 30.971 29.700 -0.085 0.000 1.096 159 E HN 0.406 nan 8.360 nan 0.000 0.393 160 K N 0.703 121.067 120.400 -0.061 0.000 1.791 160 K HA -0.358 3.961 4.320 -0.001 0.000 0.140 160 K C 0.672 177.516 176.600 0.406 0.000 1.312 160 K CA 1.908 58.261 56.287 0.111 0.000 0.382 160 K CB -0.702 31.945 32.500 0.245 0.000 0.635 160 K HN 0.747 nan 8.250 nan 0.000 0.838 161 H N 0.099 119.404 119.070 0.392 0.000 3.058 161 H HA 0.116 4.671 4.556 -0.001 0.000 0.258 161 H C 1.028 176.373 175.328 0.028 0.000 1.015 161 H CA 0.416 56.535 56.048 0.120 0.000 1.210 161 H CB 0.324 29.877 29.762 -0.347 0.000 1.481 161 H HN 0.473 nan 8.280 nan 0.000 0.492 162 N N 0.444 119.254 118.700 0.183 0.000 2.160 162 N HA 0.069 4.808 4.740 -0.001 0.000 0.226 162 N C -0.222 175.341 175.510 0.089 0.000 1.256 162 N CA -0.027 53.140 53.050 0.195 0.000 0.890 162 N CB 0.533 39.132 38.487 0.187 0.000 1.116 162 N HN 0.172 nan 8.380 nan 0.000 0.517 166 A N 1.146 124.043 122.820 0.129 0.000 2.253 166 A HA 0.658 4.977 4.320 -0.001 0.000 0.316 166 A C 0.411 178.022 177.584 0.046 0.000 1.327 166 A CA 0.070 52.142 52.037 0.060 0.000 0.917 166 A CB 0.124 19.146 19.000 0.037 0.000 1.162 166 A HN 0.753 nan 8.150 nan 0.000 0.535 167 A N 3.208 126.048 122.820 0.033 0.000 2.580 167 A HA 0.368 4.687 4.320 -0.001 0.000 0.244 167 A C 0.875 178.465 177.584 0.010 0.000 1.045 167 A CA 1.064 53.111 52.037 0.017 0.000 0.761 167 A CB -0.342 18.668 19.000 0.016 0.000 0.962 167 A HN 1.109 nan 8.150 nan 0.000 0.512 168 D N -0.899 119.502 120.400 0.002 0.000 2.229 168 D HA -0.199 4.440 4.640 -0.001 0.000 0.162 168 D C 0.620 176.931 176.300 0.018 0.000 1.436 168 D CA 2.195 56.200 54.000 0.008 0.000 1.324 168 D CB -1.819 38.989 40.800 0.014 0.000 1.258 168 D HN 1.362 nan 8.370 nan 0.000 0.477 169 A N 0.626 123.457 122.820 0.020 0.000 2.520 169 A HA 0.310 4.629 4.320 -0.001 0.000 0.235 169 A C 0.493 178.105 177.584 0.047 0.000 1.065 169 A CA 0.453 52.512 52.037 0.038 0.000 0.764 169 A CB 0.379 19.398 19.000 0.032 0.000 1.002 169 A HN 0.066 nan 8.150 nan 0.000 0.502 170 Q N 1.114 120.968 119.800 0.091 0.000 2.290 170 Q HA 0.381 4.720 4.340 -0.001 0.000 0.259 170 Q C -0.620 175.440 176.000 0.101 0.000 0.941 170 Q CA -0.479 55.372 55.803 0.081 0.000 0.912 170 Q CB 1.602 30.398 28.738 0.098 0.000 1.244 170 Q HN 0.468 nan 8.270 nan 0.000 0.441 171 V N 5.049 124.998 119.914 0.058 0.000 2.470 171 V HA 0.067 4.186 4.120 -0.001 0.000 0.276 171 V C 1.409 177.561 176.094 0.097 0.000 1.040 171 V CA 0.237 62.583 62.300 0.076 0.000 1.008 171 V CB 0.268 32.096 31.823 0.007 0.000 0.990 171 V HN 0.706 nan 8.190 nan 0.000 0.477 172 L N 4.690 126.005 121.223 0.153 0.000 2.425 172 L HA 0.390 4.730 4.340 -0.001 0.000 0.215 172 L C 0.144 177.109 176.870 0.159 0.000 1.065 172 L CA 0.573 55.504 54.840 0.152 0.000 0.842 172 L CB 0.257 42.430 42.059 0.190 0.000 1.033 172 L HN 0.474 nan 8.230 nan 0.000 0.474 173 L N 0.062 121.416 121.223 0.218 0.000 2.482 173 L HA 0.809 5.149 4.340 -0.001 0.000 0.263 173 L C -1.447 175.637 176.870 0.357 0.000 0.957 173 L CA -0.427 54.560 54.840 0.244 0.000 0.836 173 L CB 1.901 44.095 42.059 0.224 0.000 1.324 173 L HN -0.072 nan 8.230 nan 0.000 0.406 174 A N 4.090 127.151 122.820 0.401 0.000 2.449 174 A HA 0.831 5.150 4.320 -0.001 0.000 0.302 174 A C -2.131 175.786 177.584 0.555 0.000 1.048 174 A CA -0.473 51.843 52.037 0.465 0.000 0.708 174 A CB 1.670 20.823 19.000 0.256 0.000 1.274 174 A HN 0.902 nan 8.150 nan 0.000 0.410 175 L N 1.758 123.169 121.223 0.313 0.000 2.372 175 L HA 0.589 4.928 4.340 -0.001 0.000 0.274 175 L C -1.108 175.511 176.870 -0.419 0.000 0.988 175 L CA -0.301 54.363 54.840 -0.292 0.000 0.833 175 L CB 1.660 43.208 42.059 -0.851 0.000 1.236 175 L HN 0.666 nan 8.230 nan 0.000 0.410 176 D N 3.657 123.436 120.400 -1.034 0.000 2.316 176 D HA 0.234 4.873 4.640 -0.001 0.000 0.245 176 D C 0.523 176.408 176.300 -0.692 0.000 1.171 176 D CA -0.053 52.938 54.000 -1.681 0.000 0.856 176 D CB 1.345 40.665 40.800 -2.467 0.000 1.090 176 D HN 0.420 nan 8.370 nan 0.000 0.476 177 V N 1.747 121.364 119.914 -0.495 0.000 3.043 177 V HA 0.404 4.524 4.120 -0.001 0.000 0.357 177 V C 0.205 176.250 176.094 -0.082 0.000 1.372 177 V CA -1.048 61.176 62.300 -0.126 0.000 1.214 177 V CB -1.225 30.524 31.823 -0.124 0.000 1.224 177 V HN 0.268 nan 8.190 nan 0.000 0.507 178 W N 1.381 122.328 121.300 -0.589 0.000 2.137 178 W HA 0.320 4.979 4.660 -0.001 0.000 0.344 178 W C 1.634 177.717 176.519 -0.726 0.000 1.286 178 W CA 0.162 57.118 57.345 -0.649 0.000 1.240 178 W CB 0.497 29.362 29.460 -0.992 0.000 1.141 178 W HN 0.278 nan 8.180 nan 0.000 0.579 179 E N 0.381 120.313 120.200 -0.447 0.000 2.160 179 E HA -0.278 4.072 4.350 -0.001 0.000 0.195 179 E C 1.857 178.051 176.600 -0.677 0.000 0.991 179 E CA 1.587 57.568 56.400 -0.698 0.000 0.810 179 E CB -0.284 29.173 29.700 -0.404 0.000 0.742 179 E HN 0.592 nan 8.360 nan 0.000 0.466 180 H N -0.948 117.898 119.070 -0.373 0.000 2.567 180 H HA 0.213 4.769 4.556 -0.001 0.000 0.276 180 H C 1.471 176.512 175.328 -0.477 0.000 1.016 180 H CA 0.755 56.558 56.048 -0.408 0.000 1.186 180 H CB 0.078 29.449 29.762 -0.652 0.000 1.351 180 H HN 0.097 nan 8.280 nan 0.000 0.605 181 A N 0.668 123.086 122.820 -0.670 0.000 2.195 181 A HA 0.055 4.374 4.320 -0.001 0.000 0.210 181 A C 1.237 178.612 177.584 -0.348 0.000 1.165 181 A CA 0.468 52.218 52.037 -0.479 0.000 0.806 181 A CB -0.304 18.406 19.000 -0.483 0.000 0.847 181 A HN 0.670 nan 8.150 nan 0.000 0.482 182 Y N -7.307 112.763 120.300 -0.384 0.000 2.673 182 Y HA 0.298 4.847 4.550 -0.001 0.000 0.289 182 Y C 1.372 177.278 175.900 0.010 0.000 0.975 182 Y CA -0.607 57.307 58.100 -0.310 0.000 1.163 182 Y CB -0.381 37.519 38.460 -0.933 0.000 1.425 182 Y HN -0.020 nan 8.280 nan 0.000 0.588 183 Y N 1.945 121.947 120.300 -0.496 0.000 2.081 183 Y HA -0.226 4.323 4.550 -0.001 0.000 0.280 183 Y C 2.119 178.017 175.900 -0.003 0.000 1.163 183 Y CA 2.712 60.691 58.100 -0.202 0.000 1.135 183 Y CB -0.259 38.020 38.460 -0.302 0.000 0.970 183 Y HN 0.217 nan 8.280 nan 0.000 0.498 184 L N -0.276 121.030 121.223 0.137 0.000 2.189 184 L HA -0.290 4.049 4.340 -0.001 0.000 0.214 184 L C 2.482 179.369 176.870 0.028 0.000 1.097 184 L CA 1.857 56.758 54.840 0.102 0.000 0.764 184 L CB -0.403 41.718 42.059 0.103 0.000 0.900 184 L HN 0.391 nan 8.230 nan 0.000 0.436 185 Q N -1.374 118.445 119.800 0.031 0.000 2.387 185 Q HA -0.064 4.275 4.340 -0.001 0.000 0.208 185 Q C 1.597 177.466 176.000 -0.218 0.000 0.935 185 Q CA 0.597 56.346 55.803 -0.091 0.000 0.891 185 Q CB 0.225 28.915 28.738 -0.079 0.000 1.007 185 Q HN 0.452 nan 8.270 nan 0.000 0.548 186 Y N 0.890 121.209 120.300 0.032 0.000 2.458 186 Y HA 0.142 4.691 4.550 -0.001 0.000 0.256 186 Y C 0.469 176.296 175.900 -0.121 0.000 1.159 186 Y CA -0.308 57.808 58.100 0.027 0.000 1.261 186 Y CB 0.585 39.129 38.460 0.140 0.000 1.119 186 Y HN -0.036 nan 8.280 nan 0.000 0.524 187 K N 0.132 120.361 120.400 -0.285 0.000 1.939 187 K HA -0.336 3.983 4.320 -0.001 0.000 0.165 187 K C 0.937 177.100 176.600 -0.727 0.000 1.508 187 K CA 1.600 57.311 56.287 -0.960 0.000 0.525 187 K CB -1.683 30.550 32.500 -0.445 0.000 0.615 187 K HN 0.490 nan 8.250 nan 0.000 0.888 188 N N 2.233 120.750 118.700 -0.305 0.000 2.520 188 N HA -0.132 4.608 4.740 -0.001 0.000 0.185 188 N C 0.223 175.789 175.510 0.095 0.000 1.068 188 N CA 1.071 54.174 53.050 0.087 0.000 0.911 188 N CB -0.213 38.343 38.487 0.116 0.000 0.961 188 N HN 0.413 nan 8.380 nan 0.000 0.446 189 D N 1.659 122.092 120.400 0.055 0.000 2.688 189 D HA 0.051 4.690 4.640 -0.001 0.000 0.228 189 D C 1.256 177.511 176.300 -0.075 0.000 1.116 189 D CA -0.279 53.744 54.000 0.038 0.000 1.023 189 D CB -0.061 40.798 40.800 0.098 0.000 1.100 189 D HN 0.195 nan 8.370 nan 0.000 0.487 190 R N 1.106 121.442 120.500 -0.273 0.000 2.127 190 R HA -0.120 4.219 4.340 -0.001 0.000 0.238 190 R C 1.881 177.957 176.300 -0.374 0.000 1.134 190 R CA 1.518 57.170 56.100 -0.747 0.000 0.975 190 R CB -0.239 29.649 30.300 -0.685 0.000 0.865 190 R HN 0.396 nan 8.270 nan 0.000 0.447 191 G N -0.346 108.338 108.800 -0.194 0.000 2.440 191 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.218 191 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.218 191 G C 1.432 176.282 174.900 -0.084 0.000 1.154 191 G CA 0.954 45.986 45.100 -0.113 0.000 0.767 191 G HN 0.345 nan 8.290 nan 0.000 0.552 192 S N -0.385 115.293 115.700 -0.037 0.000 2.383 192 S HA -0.091 4.378 4.470 -0.001 0.000 0.227 192 S C 1.912 176.418 174.600 -0.156 0.000 1.026 192 S CA 1.140 59.370 58.200 0.050 0.000 0.981 192 S CB -0.370 62.987 63.200 0.262 0.000 0.818 192 S HN 0.575 nan 8.310 nan 0.000 0.472 193 Y N 2.710 122.554 120.300 -0.760 0.000 2.089 193 Y HA -0.171 4.378 4.550 -0.001 0.000 0.282 193 Y C 2.137 177.781 175.900 -0.427 0.000 1.139 193 Y CA 1.257 58.624 58.100 -1.221 0.000 1.123 193 Y CB -0.970 36.799 38.460 -1.151 0.000 0.980 193 Y HN 0.010 nan 8.280 nan 0.000 0.493 194 V N 1.351 120.894 119.914 -0.617 0.000 2.282 194 V HA -0.349 3.771 4.120 -0.001 0.000 0.249 194 V C 2.140 178.169 176.094 -0.109 0.000 1.057 194 V CA 2.370 64.356 62.300 -0.524 0.000 1.032 194 V CB -0.790 30.869 31.823 -0.273 0.000 0.645 194 V HN 0.454 nan 8.190 nan 0.000 0.447 195 D N -0.200 120.228 120.400 0.047 0.000 2.178 195 D HA -0.138 4.502 4.640 -0.001 0.000 0.201 195 D C 2.023 178.506 176.300 0.305 0.000 0.980 195 D CA 1.168 55.332 54.000 0.273 0.000 0.842 195 D CB -0.373 40.523 40.800 0.160 0.000 0.948 195 D HN 0.382 nan 8.370 nan 0.000 0.472 196 N N -0.334 118.459 118.700 0.155 0.000 2.250 196 N HA -0.093 4.647 4.740 -0.001 0.000 0.181 196 N C 1.368 176.923 175.510 0.074 0.000 1.017 196 N CA 0.335 53.505 53.050 0.201 0.000 0.866 196 N CB -0.365 38.352 38.487 0.383 0.000 0.985 196 N HN 0.288 nan 8.380 nan 0.000 0.429 197 W N 0.380 121.520 121.300 -0.267 0.000 2.341 197 W HA -0.197 4.463 4.660 -0.001 0.000 0.283 197 W C 1.011 177.305 176.519 -0.375 0.000 1.215 197 W CA 1.181 58.293 57.345 -0.388 0.000 1.211 197 W CB -0.682 28.359 29.460 -0.698 0.000 1.131 197 W HN 0.145 nan 8.180 nan 0.000 0.552 198 W N 0.408 121.573 121.300 -0.225 0.000 2.387 198 W HA -0.141 4.518 4.660 -0.002 0.000 0.272 198 W C 1.759 178.017 176.519 -0.436 0.000 1.224 198 W CA 1.523 58.642 57.345 -0.377 0.000 1.210 198 W CB -0.984 28.443 29.460 -0.055 0.000 1.125 198 W HN -0.045 nan 8.180 nan 0.000 0.572 199 N N -0.331 118.165 118.700 -0.340 0.000 2.521 199 N HA -0.052 4.687 4.740 -0.001 0.000 0.188 199 N C 1.142 176.321 175.510 -0.551 0.000 1.146 199 N CA 1.004 53.723 53.050 -0.552 0.000 0.893 199 N CB 0.060 37.813 38.487 -1.223 0.000 0.975 199 N HN 0.108 nan 8.380 nan 0.000 0.451 200 V N -4.227 115.353 119.914 -0.558 0.000 3.398 200 V HA 0.270 4.390 4.120 -0.001 0.000 0.298 200 V C 0.491 176.243 176.094 -0.570 0.000 1.496 200 V CA -0.431 61.598 62.300 -0.452 0.000 1.044 200 V CB -0.250 31.377 31.823 -0.328 0.000 0.880 200 V HN -0.195 nan 8.190 nan 0.000 0.443 201 V N 3.235 122.667 119.914 -0.804 0.000 2.557 201 V HA -0.004 4.116 4.120 -0.001 0.000 0.301 201 V C 0.668 176.301 176.094 -0.769 0.000 1.026 201 V CA 0.853 62.566 62.300 -0.979 0.000 1.137 201 V CB 0.077 31.154 31.823 -1.244 0.000 0.917 201 V HN 0.751 nan 8.190 nan 0.000 0.484 202 N N 3.880 122.208 118.700 -0.620 0.000 2.558 202 N HA 0.154 4.893 4.740 -0.001 0.000 0.233 202 N C 0.419 175.710 175.510 -0.364 0.000 1.038 202 N CA -0.605 52.230 53.050 -0.359 0.000 0.934 202 N CB 0.393 38.781 38.487 -0.165 0.000 1.175 202 N HN 0.730 nan 8.380 nan 0.000 0.512 203 W N 2.033 123.291 121.300 -0.070 0.000 2.595 203 W HA -0.015 4.644 4.660 -0.002 0.000 0.257 203 W C 1.768 178.260 176.519 -0.044 0.000 1.267 203 W CA -0.289 57.019 57.345 -0.063 0.000 1.300 203 W CB 0.220 29.621 29.460 -0.098 0.000 1.120 203 W HN 0.545 nan 8.180 nan 0.000 0.618 204 D N 0.528 121.003 120.400 0.124 0.000 2.104 204 D HA -0.225 4.414 4.640 -0.001 0.000 0.194 204 D C 1.458 177.794 176.300 0.060 0.000 0.994 204 D CA 1.967 56.014 54.000 0.078 0.000 0.830 204 D CB -0.442 40.386 40.800 0.046 0.000 0.959 204 D HN 0.212 nan 8.370 nan 0.000 0.452 205 D N -0.170 120.249 120.400 0.032 0.000 2.084 205 D HA -0.139 4.501 4.640 -0.001 0.000 0.194 205 D C 2.170 178.496 176.300 0.043 0.000 0.990 205 D CA 1.289 55.305 54.000 0.027 0.000 0.826 205 D CB 0.109 40.913 40.800 0.007 0.000 0.971 205 D HN -0.072 nan 8.370 nan 0.000 0.453 206 V N 0.368 120.311 119.914 0.048 0.000 2.282 206 V HA -0.266 3.853 4.120 -0.001 0.000 0.249 206 V C 2.420 178.587 176.094 0.120 0.000 1.057 206 V CA 2.213 64.575 62.300 0.102 0.000 1.032 206 V CB -0.843 31.091 31.823 0.185 0.000 0.645 206 V HN 0.289 nan 8.190 nan 0.000 0.447 207 E N 0.528 120.806 120.200 0.131 0.000 2.085 207 E HA -0.223 4.126 4.350 -0.001 0.000 0.194 207 E C 2.335 178.961 176.600 0.043 0.000 0.994 207 E CA 1.550 57.999 56.400 0.082 0.000 0.801 207 E CB -0.296 29.449 29.700 0.074 0.000 0.743 207 E HN 0.456 nan 8.360 nan 0.000 0.453 208 R N -0.305 120.219 120.500 0.041 0.000 2.120 208 R HA -0.050 4.289 4.340 -0.001 0.000 0.234 208 R C 2.520 178.831 176.300 0.017 0.000 1.123 208 R CA 1.529 57.644 56.100 0.024 0.000 0.975 208 R CB -0.155 30.161 30.300 0.026 0.000 0.866 208 R HN 0.164 nan 8.270 nan 0.000 0.446 209 R N 0.056 120.573 120.500 0.029 0.000 2.062 209 R HA -0.069 4.271 4.340 -0.001 0.000 0.226 209 R C 2.272 178.572 176.300 -0.001 0.000 1.125 209 R CA 0.741 56.855 56.100 0.024 0.000 0.966 209 R CB -0.410 29.917 30.300 0.046 0.000 0.861 209 R HN 0.068 nan 8.270 nan 0.000 0.433 210 L N 1.394 122.619 121.223 0.003 0.000 1.989 210 L HA -0.219 4.120 4.340 -0.001 0.000 0.211 210 L C 2.140 178.940 176.870 -0.116 0.000 1.071 210 L CA 1.852 56.656 54.840 -0.060 0.000 0.749 210 L CB -0.516 41.536 42.059 -0.011 0.000 0.890 210 L HN 0.127 nan 8.230 nan 0.000 0.431 211 Q N 0.118 119.882 119.800 -0.060 0.000 2.096 211 Q HA -0.279 4.060 4.340 -0.001 0.000 0.208 211 Q C 2.278 178.237 176.000 -0.069 0.000 0.993 211 Q CA 2.166 57.933 55.803 -0.059 0.000 0.862 211 Q CB -0.379 28.343 28.738 -0.027 0.000 0.915 211 Q HN 0.611 nan 8.270 nan 0.000 0.416 212 K N 0.050 120.419 120.400 -0.052 0.000 2.057 212 K HA -0.040 4.279 4.320 -0.001 0.000 0.206 212 K C 2.140 178.700 176.600 -0.067 0.000 1.050 212 K CA 1.018 57.280 56.287 -0.041 0.000 0.935 212 K CB -0.165 32.325 32.500 -0.016 0.000 0.715 212 K HN 0.151 nan 8.250 nan 0.000 0.439 213 A N 1.679 124.432 122.820 -0.112 0.000 1.877 213 A HA -0.148 4.171 4.320 -0.001 0.000 0.216 213 A C 2.108 179.498 177.584 -0.324 0.000 1.186 213 A CA 1.290 53.225 52.037 -0.170 0.000 0.620 213 A CB -0.774 18.099 19.000 -0.213 0.000 0.822 213 A HN 0.179 nan 8.150 nan 0.000 0.443 214 L N -0.243 120.713 121.223 -0.445 0.000 2.261 214 L HA -0.177 4.162 4.340 -0.001 0.000 0.216 214 L C 1.997 178.804 176.870 -0.105 0.000 1.114 214 L CA 1.384 56.009 54.840 -0.358 0.000 0.777 214 L CB -0.458 41.460 42.059 -0.235 0.000 0.910 214 L HN 0.591 nan 8.230 nan 0.000 0.440 215 N N -0.047 118.611 118.700 -0.069 0.000 2.279 215 N HA 0.019 4.759 4.740 -0.001 0.000 0.226 215 N C 0.834 176.351 175.510 0.012 0.000 1.126 215 N CA 0.547 53.588 53.050 -0.014 0.000 0.846 215 N CB 0.342 38.820 38.487 -0.015 0.000 1.050 215 N HN 0.306 nan 8.380 nan 0.000 0.502 216 G N 1.600 110.418 108.800 0.031 0.000 2.273 216 G HA2 -0.274 3.686 3.960 -0.001 0.000 0.280 216 G HA3 -0.274 3.686 3.960 -0.001 0.000 0.280 216 G C -0.371 174.553 174.900 0.039 0.000 1.047 216 G CA 0.273 45.408 45.100 0.058 0.000 0.869 216 G HN 0.531 nan 8.290 nan 0.000 0.502 217 Q N -1.239 118.575 119.800 0.024 0.000 2.297 217 Q HA 0.670 5.009 4.340 -0.001 0.000 0.269 217 Q C 0.364 176.379 176.000 0.025 0.000 1.051 217 Q CA -1.159 54.656 55.803 0.019 0.000 0.869 217 Q CB 1.854 30.596 28.738 0.006 0.000 1.346 217 Q HN 0.341 nan 8.270 nan 0.000 0.457 218 I N 1.509 122.091 120.570 0.021 0.000 2.452 218 I HA 0.084 4.253 4.170 -0.001 0.000 0.287 218 I C 0.340 176.466 176.117 0.016 0.000 1.079 218 I CA -0.052 61.260 61.300 0.020 0.000 1.387 218 I CB 0.897 38.907 38.000 0.016 0.000 1.404 218 I HN 0.694 nan 8.210 nan 0.000 0.522 219 A N 8.366 131.197 122.820 0.018 0.000 3.019 219 A HA 0.426 4.745 4.320 -0.001 0.000 0.262 219 A C 0.120 177.712 177.584 0.014 0.000 1.509 219 A CA 0.004 52.051 52.037 0.016 0.000 1.159 219 A CB -0.468 18.546 19.000 0.024 0.000 1.042 219 A HN 0.646 nan 8.150 nan 0.000 0.641 220 L N -0.597 120.632 121.223 0.011 0.000 2.286 220 L HA 0.451 4.790 4.340 -0.001 0.000 0.265 220 L C -0.005 176.876 176.870 0.018 0.000 1.012 220 L CA -1.232 53.615 54.840 0.011 0.000 0.818 220 L CB 1.312 43.374 42.059 0.005 0.000 1.337 220 L HN 0.335 nan 8.230 nan 0.000 0.438 221 K N 1.712 122.126 120.400 0.024 0.000 3.150 221 K HA -0.161 4.158 4.320 -0.001 0.000 0.267 221 K C -0.879 175.735 176.600 0.023 0.000 1.028 221 K CA 0.622 56.925 56.287 0.027 0.000 0.753 221 K CB -1.532 30.983 32.500 0.024 0.000 1.288 221 K HN 0.546 nan 8.250 nan 0.000 0.473 222 L N 0.000 121.238 121.223 0.026 0.000 2.949 222 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 222 L CA 0.000 54.854 54.840 0.023 0.000 0.813 222 L CB 0.000 42.069 42.059 0.017 0.000 0.961 222 L HN 0.000 nan 8.230 nan 0.000 0.502