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 2owr_1_D DATA FIRST_RESID 1 DATA SEQUENCE MNSVTVSHAP YTITYHNDWE PVMSQLVEFY NEVASWLLRD ETSPIPDKFF DATA SEQUENCE IQLKQPLRNK RVCVCGIDPY PKDGTGVPFE SPNFTKKSIK EIASSISRLT DATA SEQUENCE GVIDYKGYNL NIIDGVIPWN YYLSCKLGET KSHAIYWDKI SKLLLQHITK DATA SEQUENCE HVSVLYCLGK TDFSNIRAKL ESPVTTIVGY HPAARDRQFE KDXXXEIINV DATA SEQUENCE LLELDNKAPI NWAQGFIY 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.152 176.300 -0.247 0.000 1.140 1 M CA 0.000 55.198 55.300 -0.170 0.000 0.988 1 M CB 0.000 32.532 32.600 -0.114 0.000 1.302 2 N N 1.548 120.131 118.700 -0.195 0.000 2.576 2 N HA 0.551 5.291 4.740 -0.000 0.000 0.269 2 N C -1.001 174.339 175.510 -0.282 0.000 1.058 2 N CA -0.040 52.861 53.050 -0.247 0.000 0.860 2 N CB 1.912 40.322 38.487 -0.128 0.000 1.249 2 N HN 0.274 nan 8.380 nan 0.000 0.525 3 S N 0.510 115.933 115.700 -0.462 0.000 2.669 3 S HA 0.639 5.109 4.470 -0.000 0.000 0.270 3 S C 0.252 174.604 174.600 -0.414 0.000 1.225 3 S CA -0.519 57.456 58.200 -0.375 0.000 0.991 3 S CB 1.549 64.574 63.200 -0.291 0.000 0.987 3 S HN 0.135 nan 8.310 nan 0.000 0.552 4 V N 0.256 120.104 119.914 -0.110 0.000 2.864 4 V HA 0.719 4.839 4.120 -0.000 0.000 0.314 4 V C 0.228 176.419 176.094 0.162 0.000 1.073 4 V CA -0.683 61.643 62.300 0.043 0.000 0.956 4 V CB 1.920 33.753 31.823 0.016 0.000 1.023 4 V HN 1.049 nan 8.190 nan 0.000 0.435 5 T N 1.674 116.330 114.554 0.170 0.000 2.924 5 T HA 0.716 5.066 4.350 -0.000 0.000 0.291 5 T C -1.158 173.546 174.700 0.007 0.000 1.045 5 T CA -0.304 61.844 62.100 0.080 0.000 1.015 5 T CB 1.828 70.705 68.868 0.015 0.000 1.103 5 T HN 0.412 nan 8.240 nan 0.000 0.496 6 V N 3.284 123.186 119.914 -0.021 0.000 2.513 6 V HA 0.753 4.873 4.120 -0.000 0.000 0.299 6 V C 0.241 176.273 176.094 -0.102 0.000 1.035 6 V CA -0.249 62.032 62.300 -0.033 0.000 0.889 6 V CB 1.717 33.532 31.823 -0.014 0.000 0.988 6 V HN 1.141 nan 8.190 nan 0.000 0.440 7 S N 2.881 118.513 115.700 -0.113 0.000 3.642 7 S HA 0.540 5.010 4.470 -0.000 0.000 0.312 7 S C -0.613 173.761 174.600 -0.377 0.000 1.117 7 S CA -0.664 57.392 58.200 -0.241 0.000 1.104 7 S CB 1.330 64.532 63.200 0.003 0.000 1.397 7 S HN 0.701 nan 8.310 nan 0.000 0.756 8 H N 0.584 119.763 119.070 0.181 0.000 2.439 8 H HA 0.743 5.299 4.556 -0.000 0.000 0.230 8 H C -0.377 174.811 175.328 -0.233 0.000 1.420 8 H CA 0.204 56.330 56.048 0.129 0.000 1.305 8 H CB 0.772 30.592 29.762 0.098 0.000 1.667 8 H HN 1.158 nan 8.280 nan 0.000 0.515 9 A N 2.005 124.438 122.820 -0.645 0.000 3.555 9 A HA -0.072 4.248 4.320 -0.000 0.000 0.360 9 A C -2.608 174.928 177.584 -0.080 0.000 1.016 9 A CA -0.815 50.655 52.037 -0.944 0.000 0.695 9 A CB -0.834 17.796 19.000 -0.617 0.000 1.886 9 A HN 0.368 nan 8.150 nan 0.000 0.398 10 P HA 0.420 nan 4.420 nan 0.000 0.269 10 P C 0.467 177.757 177.300 -0.016 0.000 1.478 10 P CA 0.430 63.430 63.100 -0.167 0.000 1.045 10 P CB -0.356 31.337 31.700 -0.012 0.000 1.512 11 Y N -2.008 118.361 120.300 0.115 0.000 4.174 11 Y HA -0.241 4.309 4.550 -0.000 0.000 0.342 11 Y C 0.609 176.515 175.900 0.010 0.000 1.178 11 Y CA 1.523 59.656 58.100 0.054 0.000 1.879 11 Y CB -2.763 35.729 38.460 0.053 0.000 0.896 11 Y HN 0.178 nan 8.280 nan 0.000 0.429 12 T N -1.171 113.476 114.554 0.155 0.000 2.933 12 T HA 0.800 5.150 4.350 -0.000 0.000 0.305 12 T C -0.706 174.016 174.700 0.037 0.000 1.092 12 T CA -0.595 61.553 62.100 0.080 0.000 1.008 12 T CB 2.584 71.501 68.868 0.083 0.000 1.102 12 T HN 0.160 nan 8.240 nan 0.000 0.469 13 I N 2.086 122.657 120.570 0.001 0.000 2.500 13 I HA 0.337 4.507 4.170 -0.000 0.000 0.286 13 I C -0.253 175.919 176.117 0.092 0.000 1.063 13 I CA -0.731 60.560 61.300 -0.016 0.000 1.062 13 I CB 2.331 40.178 38.000 -0.255 0.000 1.223 13 I HN 0.671 nan 8.210 nan 0.000 0.435 14 T N 5.402 120.014 114.554 0.097 0.000 2.845 14 T HA 0.542 4.892 4.350 -0.000 0.000 0.288 14 T C -0.850 173.945 174.700 0.158 0.000 0.980 14 T CA -0.253 61.900 62.100 0.088 0.000 1.071 14 T CB 0.639 69.525 68.868 0.029 0.000 0.941 14 T HN 0.463 nan 8.240 nan 0.000 0.487 15 Y N -0.255 120.062 120.300 0.028 0.000 2.504 15 Y HA 0.607 5.157 4.550 -0.000 0.000 0.344 15 Y C -0.367 175.651 175.900 0.197 0.000 1.023 15 Y CA -1.663 56.486 58.100 0.080 0.000 1.020 15 Y CB 0.520 39.011 38.460 0.051 0.000 1.282 15 Y HN 0.717 nan 8.280 nan 0.000 0.454 16 H N 2.048 121.325 119.070 0.345 0.000 2.897 16 H HA 0.110 4.666 4.556 -0.000 0.000 0.347 16 H C 0.930 176.486 175.328 0.380 0.000 1.068 16 H CA 0.811 57.037 56.048 0.298 0.000 1.426 16 H CB 0.912 30.883 29.762 0.348 0.000 1.410 16 H HN 0.866 nan 8.280 nan 0.000 0.597 17 N N 2.239 120.869 118.700 -0.117 0.000 2.348 17 N HA -0.162 4.578 4.740 -0.000 0.000 0.185 17 N C 0.589 176.265 175.510 0.277 0.000 1.019 17 N CA 1.201 54.304 53.050 0.089 0.000 0.880 17 N CB -0.070 38.362 38.487 -0.090 0.000 0.965 17 N HN 0.639 nan 8.380 nan 0.000 0.437 18 D N -1.348 119.278 120.400 0.377 0.000 2.311 18 D HA -0.144 4.495 4.640 -0.000 0.000 0.212 18 D C 0.913 177.270 176.300 0.096 0.000 0.972 18 D CA 0.727 54.799 54.000 0.120 0.000 0.887 18 D CB -0.258 40.431 40.800 -0.185 0.000 0.915 18 D HN 0.525 nan 8.370 nan 0.000 0.497 19 W N 0.967 122.467 121.300 0.333 0.000 3.211 19 W HA 0.135 4.795 4.660 -0.000 0.000 0.292 19 W C 2.139 178.607 176.519 -0.086 0.000 1.268 19 W CA -0.557 56.880 57.345 0.154 0.000 1.702 19 W CB 0.183 29.741 29.460 0.162 0.000 1.092 19 W HN -0.132 nan 8.180 nan 0.000 0.643 20 E N 1.704 122.062 120.200 0.262 0.000 2.086 20 E HA -0.225 4.125 4.350 -0.000 0.000 0.200 20 E C -0.685 175.893 176.600 -0.036 0.000 1.012 20 E CA 1.659 58.130 56.400 0.118 0.000 0.812 20 E CB -1.315 28.539 29.700 0.256 0.000 0.743 20 E HN 0.132 nan 8.360 nan 0.000 0.453 21 P HA -0.088 nan 4.420 nan 0.000 0.226 21 P C 1.206 178.427 177.300 -0.133 0.000 1.146 21 P CA 0.703 63.770 63.100 -0.056 0.000 0.773 21 P CB 0.135 31.843 31.700 0.015 0.000 0.772 22 V N -2.111 117.673 119.914 -0.218 0.000 3.570 22 V HA 0.020 4.140 4.120 -0.000 0.000 0.257 22 V C 1.922 177.917 176.094 -0.164 0.000 1.272 22 V CA 0.613 62.804 62.300 -0.182 0.000 1.079 22 V CB -0.453 31.236 31.823 -0.222 0.000 0.829 22 V HN 0.004 nan 8.190 nan 0.000 0.454 23 M N 0.022 119.478 119.600 -0.240 0.000 2.159 23 M HA -0.120 4.360 4.480 -0.000 0.000 0.263 23 M C 2.462 178.624 176.300 -0.230 0.000 1.063 23 M CA 1.979 57.085 55.300 -0.324 0.000 1.110 23 M CB -1.541 30.695 32.600 -0.606 0.000 1.374 23 M HN 0.454 nan 8.290 nan 0.000 0.411 24 S N 0.429 116.021 115.700 -0.180 0.000 2.359 24 S HA -0.211 4.259 4.470 -0.000 0.000 0.224 24 S C 1.875 176.358 174.600 -0.194 0.000 1.035 24 S CA 1.562 59.672 58.200 -0.150 0.000 1.018 24 S CB -0.086 63.047 63.200 -0.113 0.000 0.876 24 S HN 0.623 nan 8.310 nan 0.000 0.448 25 Q N 0.016 119.672 119.800 -0.239 0.000 2.172 25 Q HA 0.032 4.372 4.340 -0.000 0.000 0.200 25 Q C 2.249 178.004 176.000 -0.408 0.000 0.964 25 Q CA 1.191 56.730 55.803 -0.440 0.000 0.855 25 Q CB -0.317 28.172 28.738 -0.415 0.000 0.918 25 Q HN 0.528 nan 8.270 nan 0.000 0.444 26 L N 0.268 121.394 121.223 -0.160 0.000 2.017 26 L HA -0.185 4.154 4.340 -0.000 0.000 0.208 26 L C 2.123 178.996 176.870 0.004 0.000 1.073 26 L CA 1.335 56.168 54.840 -0.012 0.000 0.745 26 L CB -0.327 41.680 42.059 -0.087 0.000 0.894 26 L HN -0.006 nan 8.230 nan 0.000 0.432 27 V N -0.329 119.532 119.914 -0.088 0.000 2.261 27 V HA -0.299 3.821 4.120 -0.000 0.000 0.246 27 V C 2.551 178.662 176.094 0.030 0.000 1.047 27 V CA 2.113 64.389 62.300 -0.039 0.000 1.015 27 V CB -0.679 31.090 31.823 -0.090 0.000 0.642 27 V HN 0.489 nan 8.190 nan 0.000 0.446 28 E N -0.440 119.728 120.200 -0.054 0.000 2.086 28 E HA -0.247 4.103 4.350 -0.000 0.000 0.200 28 E C 2.141 178.815 176.600 0.123 0.000 1.012 28 E CA 1.795 58.176 56.400 -0.033 0.000 0.812 28 E CB -0.207 29.385 29.700 -0.180 0.000 0.743 28 E HN 0.561 nan 8.360 nan 0.000 0.453 29 F N -0.715 119.283 119.950 0.080 0.000 2.234 29 F HA -0.143 4.384 4.527 0.000 0.000 0.299 29 F C 2.212 178.069 175.800 0.095 0.000 1.087 29 F CA 0.632 58.684 58.000 0.087 0.000 1.340 29 F CB -1.020 38.045 39.000 0.108 0.000 1.031 29 F HN 0.124 nan 8.300 nan 0.000 0.500 30 Y N 1.146 121.559 120.300 0.188 0.000 2.243 30 Y HA -0.136 4.414 4.550 -0.000 0.000 0.293 30 Y C 2.203 178.147 175.900 0.075 0.000 1.124 30 Y CA 1.352 59.508 58.100 0.092 0.000 1.159 30 Y CB -0.576 37.944 38.460 0.099 0.000 1.008 30 Y HN -0.104 nan 8.280 nan 0.000 0.527 31 N N 0.856 119.632 118.700 0.127 0.000 2.137 31 N HA -0.217 4.523 4.740 -0.000 0.000 0.190 31 N C 1.517 177.057 175.510 0.050 0.000 1.017 31 N CA 1.864 54.981 53.050 0.112 0.000 0.859 31 N CB -0.498 38.108 38.487 0.200 0.000 1.002 31 N HN 0.760 nan 8.380 nan 0.000 0.428 32 E N -0.409 119.843 120.200 0.087 0.000 2.502 32 E HA 0.030 4.380 4.350 -0.000 0.000 0.194 32 E C 1.211 177.917 176.600 0.176 0.000 1.062 32 E CA 0.370 56.849 56.400 0.131 0.000 0.867 32 E CB 0.175 29.973 29.700 0.163 0.000 0.888 32 E HN 0.048 nan 8.360 nan 0.000 0.510 33 V N -0.180 119.746 119.914 0.020 0.000 3.539 33 V HA 0.263 4.383 4.120 -0.000 0.000 0.262 33 V C 1.925 177.908 176.094 -0.184 0.000 1.381 33 V CA 0.827 63.137 62.300 0.017 0.000 1.060 33 V CB 0.782 32.524 31.823 -0.136 0.000 0.842 33 V HN 0.377 nan 8.190 nan 0.000 0.445 34 A N 0.665 123.210 122.820 -0.458 0.000 1.933 34 A HA -0.164 4.156 4.320 -0.000 0.000 0.218 34 A C 2.427 179.769 177.584 -0.403 0.000 1.175 34 A CA 2.214 53.865 52.037 -0.642 0.000 0.628 34 A CB -0.644 17.814 19.000 -0.904 0.000 0.814 34 A HN 0.792 nan 8.150 nan 0.000 0.444 35 S N -1.387 114.096 115.700 -0.361 0.000 2.399 35 S HA -0.189 4.281 4.470 -0.000 0.000 0.231 35 S C 1.850 176.197 174.600 -0.422 0.000 1.022 35 S CA 1.036 58.987 58.200 -0.414 0.000 0.983 35 S CB -0.655 62.211 63.200 -0.557 0.000 0.803 35 S HN 0.705 nan 8.310 nan 0.000 0.480 36 W N 1.095 122.194 121.300 -0.335 0.000 2.408 36 W HA 0.155 4.815 4.660 0.000 0.000 0.311 36 W C 2.320 178.449 176.519 -0.650 0.000 1.190 36 W CA 0.257 57.383 57.345 -0.365 0.000 1.321 36 W CB -1.153 28.161 29.460 -0.243 0.000 1.143 36 W HN 0.392 nan 8.180 nan 0.000 0.501 37 L N 0.710 121.370 121.223 -0.938 0.000 2.021 37 L HA -0.248 4.092 4.340 -0.000 0.000 0.215 37 L C 2.092 178.738 176.870 -0.373 0.000 1.074 37 L CA 1.692 55.846 54.840 -1.144 0.000 0.760 37 L CB -1.060 40.337 42.059 -1.103 0.000 0.889 37 L HN -0.175 nan 8.230 nan 0.000 0.433 38 L N -0.268 120.819 121.223 -0.226 0.000 2.633 38 L HA -0.060 4.280 4.340 -0.000 0.000 0.235 38 L C 2.409 179.260 176.870 -0.032 0.000 1.163 38 L CA 1.212 56.021 54.840 -0.053 0.000 0.859 38 L CB -1.155 40.862 42.059 -0.069 0.000 0.973 38 L HN 0.304 nan 8.230 nan 0.000 0.451 39 R N -0.814 119.654 120.500 -0.053 0.000 2.236 39 R HA 0.018 4.358 4.340 -0.000 0.000 0.208 39 R C -0.185 176.148 176.300 0.056 0.000 1.036 39 R CA 0.249 56.347 56.100 -0.003 0.000 1.001 39 R CB 0.126 30.426 30.300 0.001 0.000 0.896 39 R HN 0.325 nan 8.270 nan 0.000 0.464 40 D N 1.176 121.638 120.400 0.104 0.000 2.163 40 D HA 0.109 4.749 4.640 -0.000 0.000 0.248 40 D C -0.427 175.966 176.300 0.155 0.000 1.035 40 D CA -0.297 53.800 54.000 0.162 0.000 0.872 40 D CB 1.247 42.227 40.800 0.301 0.000 1.183 40 D HN -0.027 nan 8.370 nan 0.000 0.445 41 E N 0.595 120.860 120.200 0.109 0.000 2.465 41 E HA 0.170 4.520 4.350 -0.000 0.000 0.260 41 E C 0.127 176.797 176.600 0.117 0.000 0.980 41 E CA 0.350 56.806 56.400 0.094 0.000 0.927 41 E CB 0.519 30.254 29.700 0.058 0.000 0.934 41 E HN 0.404 nan 8.360 nan 0.000 0.459 42 T N -0.435 114.205 114.554 0.142 0.000 2.907 42 T HA 0.434 4.784 4.350 -0.000 0.000 0.292 42 T C -0.356 174.425 174.700 0.135 0.000 1.043 42 T CA -1.007 61.203 62.100 0.183 0.000 1.003 42 T CB 1.864 70.990 68.868 0.431 0.000 1.084 42 T HN 0.204 nan 8.240 nan 0.000 0.483 43 S N 3.128 118.891 115.700 0.105 0.000 2.456 43 S HA 0.651 5.121 4.470 -0.000 0.000 0.316 43 S C -2.548 172.119 174.600 0.112 0.000 1.089 43 S CA -1.574 56.679 58.200 0.087 0.000 1.101 43 S CB 0.592 63.821 63.200 0.048 0.000 0.995 43 S HN 0.674 nan 8.310 nan 0.000 0.468 44 P HA 0.370 nan 4.420 nan 0.000 0.284 44 P C -0.012 177.332 177.300 0.073 0.000 1.292 44 P CA -0.845 62.308 63.100 0.088 0.000 0.800 44 P CB 0.426 32.147 31.700 0.035 0.000 1.188 45 I N 0.803 121.344 120.570 -0.048 0.000 3.055 45 I HA -0.146 4.024 4.170 -0.000 0.000 0.308 45 I C -1.081 174.705 176.117 -0.552 0.000 1.224 45 I CA -0.533 60.662 61.300 -0.175 0.000 1.443 45 I CB -0.385 37.539 38.000 -0.126 0.000 1.318 45 I HN 0.343 nan 8.210 nan 0.000 0.577 46 P HA -0.186 nan 4.420 nan 0.000 0.216 46 P C 0.734 177.527 177.300 -0.846 0.000 1.150 46 P CA 1.316 63.502 63.100 -1.524 0.000 0.843 46 P CB 0.061 31.362 31.700 -0.665 0.000 0.787 47 D N -1.187 118.978 120.400 -0.391 0.000 2.384 47 D HA -0.102 4.538 4.640 -0.000 0.000 0.222 47 D C 1.405 177.624 176.300 -0.136 0.000 0.976 47 D CA 0.921 54.816 54.000 -0.174 0.000 0.915 47 D CB -0.114 40.634 40.800 -0.087 0.000 0.896 47 D HN 0.220 nan 8.370 nan 0.000 0.523 48 K N -0.754 119.516 120.400 -0.217 0.000 2.412 48 K HA 0.085 4.405 4.320 -0.000 0.000 0.202 48 K C 1.460 178.018 176.600 -0.071 0.000 1.102 48 K CA -0.247 55.978 56.287 -0.103 0.000 1.027 48 K CB 0.109 32.566 32.500 -0.072 0.000 0.931 48 K HN 0.029 nan 8.250 nan 0.000 0.557 49 F N 1.077 120.868 119.950 -0.266 0.000 2.082 49 F HA -0.216 4.311 4.527 -0.000 0.000 0.298 49 F C 1.572 176.932 175.800 -0.732 0.000 1.091 49 F CA 1.455 59.087 58.000 -0.613 0.000 1.230 49 F CB -0.780 37.652 39.000 -0.946 0.000 0.983 49 F HN -0.061 nan 8.300 nan 0.000 0.485 50 F N -1.024 118.963 119.950 0.062 0.000 2.654 50 F HA 0.252 4.779 4.527 -0.000 0.000 0.303 50 F C 1.844 177.601 175.800 -0.072 0.000 1.099 50 F CA -0.481 57.487 58.000 -0.054 0.000 1.270 50 F CB -0.988 37.977 39.000 -0.059 0.000 1.024 50 F HN -0.082 nan 8.300 nan 0.000 0.548 51 I N -1.280 119.331 120.570 0.069 0.000 2.454 51 I HA -0.217 3.953 4.170 -0.000 0.000 0.254 51 I C 2.270 178.421 176.117 0.057 0.000 1.156 51 I CA 1.515 62.850 61.300 0.058 0.000 1.433 51 I CB -0.335 37.687 38.000 0.036 0.000 1.082 51 I HN 0.059 nan 8.210 nan 0.000 0.432 52 Q N 1.414 121.238 119.800 0.039 0.000 2.364 52 Q HA 0.038 4.378 4.340 -0.000 0.000 0.207 52 Q C 1.866 177.941 176.000 0.125 0.000 0.970 52 Q CA 1.231 57.106 55.803 0.121 0.000 0.888 52 Q CB -0.446 28.380 28.738 0.146 0.000 0.951 52 Q HN 0.706 nan 8.270 nan 0.000 0.469 53 L N -0.132 121.031 121.223 -0.100 0.000 2.633 53 L HA -0.087 4.253 4.340 -0.000 0.000 0.235 53 L C 1.616 178.457 176.870 -0.047 0.000 1.163 53 L CA 0.731 55.241 54.840 -0.549 0.000 0.859 53 L CB -0.219 41.474 42.059 -0.610 0.000 0.973 53 L HN 0.134 nan 8.230 nan 0.000 0.451 54 K N -0.722 119.768 120.400 0.149 0.000 2.361 54 K HA 0.024 4.343 4.320 -0.000 0.000 0.196 54 K C 0.600 177.383 176.600 0.304 0.000 1.039 54 K CA 0.009 56.441 56.287 0.243 0.000 1.001 54 K CB 0.258 32.851 32.500 0.155 0.000 0.795 54 K HN 0.212 nan 8.250 nan 0.000 0.495 55 Q N 1.399 121.393 119.800 0.323 0.000 2.332 55 Q HA 0.131 4.471 4.340 -0.000 0.000 0.263 55 Q C -2.398 173.646 176.000 0.074 0.000 0.979 55 Q CA -1.859 54.071 55.803 0.212 0.000 0.885 55 Q CB 0.594 29.484 28.738 0.254 0.000 1.218 55 Q HN 0.017 nan 8.270 nan 0.000 0.405 56 P HA 0.083 nan 4.420 nan 0.000 0.272 56 P C 0.178 177.224 177.300 -0.423 0.000 1.230 56 P CA 0.072 62.754 63.100 -0.695 0.000 0.788 56 P CB 0.657 32.010 31.700 -0.578 0.000 0.949 57 L N 0.866 121.754 121.223 -0.559 0.000 2.685 57 L HA 0.230 4.570 4.340 -0.000 0.000 0.235 57 L C 2.127 178.700 176.870 -0.496 0.000 1.070 57 L CA 0.243 54.666 54.840 -0.695 0.000 0.888 57 L CB -0.163 41.061 42.059 -1.392 0.000 1.203 57 L HN 0.239 nan 8.230 nan 0.000 0.499 58 R N 1.304 121.602 120.500 -0.335 0.000 2.235 58 R HA -0.055 4.285 4.340 -0.000 0.000 0.213 58 R C 1.035 177.287 176.300 -0.079 0.000 1.059 58 R CA 1.222 57.262 56.100 -0.100 0.000 0.997 58 R CB -0.296 29.983 30.300 -0.034 0.000 0.884 58 R HN 0.460 nan 8.270 nan 0.000 0.462 59 N N 0.645 119.274 118.700 -0.118 0.000 2.268 59 N HA -0.006 4.734 4.740 -0.000 0.000 0.204 59 N C -0.426 175.026 175.510 -0.097 0.000 1.124 59 N CA 0.110 53.106 53.050 -0.091 0.000 0.838 59 N CB 0.373 38.810 38.487 -0.084 0.000 0.994 59 N HN -0.173 nan 8.380 nan 0.000 0.489 60 K N 0.982 121.316 120.400 -0.111 0.000 2.159 60 K HA 0.309 4.629 4.320 -0.000 0.000 0.266 60 K C 0.950 177.507 176.600 -0.071 0.000 0.975 60 K CA -0.361 55.867 56.287 -0.098 0.000 0.865 60 K CB 2.155 34.583 32.500 -0.120 0.000 1.087 60 K HN 0.388 nan 8.250 nan 0.000 0.446 61 R N -0.461 120.000 120.500 -0.066 0.000 2.513 61 R HA 0.239 4.579 4.340 -0.000 0.000 0.245 61 R C -0.070 176.212 176.300 -0.030 0.000 0.908 61 R CA -0.181 55.889 56.100 -0.050 0.000 1.023 61 R CB 0.478 30.744 30.300 -0.057 0.000 1.338 61 R HN 0.142 nan 8.270 nan 0.000 0.575 62 V N 1.590 121.489 119.914 -0.024 0.000 2.656 62 V HA 0.384 4.504 4.120 -0.000 0.000 0.307 62 V C -0.891 175.241 176.094 0.063 0.000 1.051 62 V CA -1.162 61.160 62.300 0.036 0.000 0.893 62 V CB 1.927 33.794 31.823 0.073 0.000 0.999 62 V HN 0.326 nan 8.190 nan 0.000 0.426 63 C N 5.530 124.887 119.300 0.095 0.000 2.340 63 C HA 0.786 5.246 4.460 -0.000 0.000 0.323 63 C C -0.334 174.760 174.990 0.173 0.000 1.260 63 C CA -0.251 58.838 59.018 0.119 0.000 1.464 63 C CB 0.394 28.166 27.740 0.055 0.000 2.156 63 C HN 0.719 nan 8.230 nan 0.000 0.476 64 V N 6.316 126.352 119.914 0.203 0.000 2.333 64 V HA 0.407 4.527 4.120 -0.000 0.000 0.274 64 V C 0.343 176.588 176.094 0.252 0.000 1.028 64 V CA -0.318 62.054 62.300 0.120 0.000 0.851 64 V CB 0.793 32.620 31.823 0.007 0.000 1.000 64 V HN 1.006 nan 8.190 nan 0.000 0.456 65 C N 4.992 124.374 119.300 0.137 0.000 2.369 65 C HA 0.885 5.345 4.460 -0.000 0.000 0.322 65 C C 0.767 175.873 174.990 0.192 0.000 1.258 65 C CA -0.156 59.007 59.018 0.242 0.000 1.487 65 C CB 0.092 27.938 27.740 0.177 0.000 2.165 65 C HN 1.037 nan 8.230 nan 0.000 0.483 66 G N 3.909 112.832 108.800 0.204 0.000 2.461 66 G HA2 0.490 4.449 3.960 -0.000 0.000 0.329 66 G HA3 0.490 4.449 3.960 -0.000 0.000 0.329 66 G C 0.505 175.544 174.900 0.233 0.000 1.170 66 G CA -0.512 44.675 45.100 0.146 0.000 0.935 66 G HN 0.765 nan 8.290 nan 0.000 0.492 67 I N -0.214 120.471 120.570 0.193 0.000 2.252 67 I HA 0.059 4.229 4.170 -0.000 0.000 0.245 67 I C 0.740 176.807 176.117 -0.084 0.000 1.102 67 I CA 1.607 62.860 61.300 -0.078 0.000 1.385 67 I CB -0.178 37.666 38.000 -0.259 0.000 1.064 67 I HN 0.687 nan 8.210 nan 0.000 0.414 68 D N -2.169 118.175 120.400 -0.093 0.000 2.677 68 D HA 0.383 5.023 4.640 -0.000 0.000 0.298 68 D C -2.954 173.179 176.300 -0.279 0.000 1.250 68 D CA -1.782 52.141 54.000 -0.129 0.000 0.888 68 D CB 0.408 41.229 40.800 0.036 0.000 1.397 68 D HN -0.222 nan 8.370 nan 0.000 0.461 69 P HA 0.178 nan 4.420 nan 0.000 0.273 69 P C -0.442 176.720 177.300 -0.229 0.000 1.250 69 P CA -0.193 62.712 63.100 -0.325 0.000 0.793 69 P CB 0.017 31.593 31.700 -0.207 0.000 1.011 70 Y N 0.779 121.018 120.300 -0.102 0.000 2.805 70 Y HA -0.054 4.495 4.550 -0.000 0.000 0.337 70 Y C -0.655 175.221 175.900 -0.040 0.000 1.252 70 Y CA -0.860 57.209 58.100 -0.052 0.000 1.515 70 Y CB -1.202 37.238 38.460 -0.033 0.000 1.305 70 Y HN 0.449 nan 8.280 nan 0.000 0.600 71 P HA -0.192 nan 4.420 nan 0.000 0.216 71 P C -0.502 176.829 177.300 0.052 0.000 1.154 71 P CA 1.912 65.050 63.100 0.064 0.000 0.865 71 P CB 0.263 31.997 31.700 0.056 0.000 0.789 72 K N -2.002 118.438 120.400 0.067 0.000 2.512 72 K HA 0.323 4.643 4.320 -0.000 0.000 0.263 72 K C -0.763 175.869 176.600 0.053 0.000 0.966 72 K CA -0.755 55.560 56.287 0.047 0.000 0.851 72 K CB 1.412 33.926 32.500 0.022 0.000 1.395 72 K HN -0.281 nan 8.250 nan 0.000 0.440 73 D N -0.669 119.757 120.400 0.043 0.000 3.017 73 D HA -0.115 4.525 4.640 -0.000 0.000 0.220 73 D C 0.186 176.535 176.300 0.081 0.000 1.141 73 D CA 1.454 55.477 54.000 0.038 0.000 0.848 73 D CB -1.602 39.197 40.800 -0.001 0.000 1.102 73 D HN 0.892 nan 8.370 nan 0.000 0.427 74 G N 0.287 109.145 108.800 0.097 0.000 2.441 74 G HA2 0.348 4.308 3.960 -0.000 0.000 0.243 74 G HA3 0.348 4.308 3.960 -0.000 0.000 0.243 74 G C 1.167 176.101 174.900 0.057 0.000 1.281 74 G CA 0.599 45.758 45.100 0.097 0.000 0.854 74 G HN 0.220 nan 8.290 nan 0.000 0.560 75 T N -1.658 112.926 114.554 0.051 0.000 2.985 75 T HA 0.397 4.747 4.350 -0.000 0.000 0.254 75 T C 1.751 176.453 174.700 0.003 0.000 1.021 75 T CA 0.927 63.047 62.100 0.034 0.000 0.957 75 T CB 0.400 69.302 68.868 0.057 0.000 1.047 75 T HN 1.987 nan 8.240 nan 0.000 0.511 76 G N 0.928 109.711 108.800 -0.028 0.000 2.258 76 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.233 76 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.233 76 G C 0.015 174.872 174.900 -0.072 0.000 1.006 76 G CA -0.104 44.957 45.100 -0.065 0.000 0.620 76 G HN 0.744 nan 8.290 nan 0.000 0.511 77 V N 3.338 123.240 119.914 -0.020 0.000 2.364 77 V HA 0.464 4.584 4.120 -0.000 0.000 0.272 77 V C -1.766 174.325 176.094 -0.006 0.000 1.036 77 V CA -1.535 60.773 62.300 0.014 0.000 0.880 77 V CB 1.431 33.293 31.823 0.064 0.000 0.991 77 V HN 0.133 nan 8.190 nan 0.000 0.460 78 P HA 0.222 nan 4.420 nan 0.000 0.266 78 P C 0.237 177.549 177.300 0.020 0.000 1.195 78 P CA 0.232 63.215 63.100 -0.196 0.000 0.768 78 P CB 0.104 31.699 31.700 -0.175 0.000 0.838 79 F N -1.553 118.329 119.950 -0.113 0.000 2.732 79 F HA -0.251 4.276 4.527 -0.000 0.000 0.443 79 F C 0.904 176.891 175.800 0.312 0.000 0.572 79 F CA 1.042 59.075 58.000 0.055 0.000 1.050 79 F CB -1.768 37.283 39.000 0.084 0.000 1.665 79 F HN 0.347 nan 8.300 nan 0.000 0.278 80 E N 1.585 122.002 120.200 0.362 0.000 2.406 80 E HA 0.251 4.601 4.350 -0.000 0.000 0.258 80 E C -0.054 176.743 176.600 0.328 0.000 1.043 80 E CA 0.412 56.992 56.400 0.299 0.000 0.929 80 E CB 0.626 30.433 29.700 0.179 0.000 0.969 80 E HN 0.148 nan 8.360 nan 0.000 0.462 81 S N 5.618 121.479 115.700 0.269 0.000 2.542 81 S HA 0.305 4.775 4.470 -0.000 0.000 0.245 81 S C -1.977 172.729 174.600 0.176 0.000 1.325 81 S CA -1.678 56.613 58.200 0.151 0.000 1.176 81 S CB 0.990 64.217 63.200 0.044 0.000 1.045 81 S HN 0.413 nan 8.310 nan 0.000 0.481 82 P HA -0.148 nan 4.420 nan 0.000 0.215 82 P C 0.891 178.264 177.300 0.122 0.000 1.163 82 P CA 1.373 64.536 63.100 0.105 0.000 0.894 82 P CB -0.027 31.716 31.700 0.073 0.000 0.791 83 N N -1.785 116.983 118.700 0.113 0.000 2.461 83 N HA -0.078 4.662 4.740 -0.000 0.000 0.188 83 N C 0.219 175.866 175.510 0.228 0.000 1.134 83 N CA -0.107 53.019 53.050 0.127 0.000 0.878 83 N CB -1.142 37.388 38.487 0.072 0.000 0.972 83 N HN -0.017 nan 8.380 nan 0.000 0.456 84 F N 0.024 119.993 119.950 0.032 0.000 2.985 84 F HA -0.259 4.268 4.527 -0.000 0.000 0.303 84 F C 1.031 176.842 175.800 0.017 0.000 0.976 84 F CA 0.591 58.622 58.000 0.051 0.000 1.013 84 F CB -1.779 37.277 39.000 0.094 0.000 1.060 84 F HN 0.265 nan 8.300 nan 0.000 0.780 85 T N -0.709 113.789 114.554 -0.093 0.000 3.023 85 T HA 0.127 4.477 4.350 -0.000 0.000 0.249 85 T C 0.850 175.405 174.700 -0.243 0.000 1.050 85 T CA 0.339 62.344 62.100 -0.157 0.000 1.088 85 T CB 0.030 68.839 68.868 -0.100 0.000 0.946 85 T HN 0.057 nan 8.240 nan 0.000 0.480 86 K N 2.566 122.777 120.400 -0.315 0.000 2.322 86 K HA 0.263 4.582 4.320 -0.000 0.000 0.283 86 K C 0.985 177.465 176.600 -0.200 0.000 1.042 86 K CA -0.081 55.981 56.287 -0.376 0.000 0.958 86 K CB 1.242 33.197 32.500 -0.909 0.000 0.984 86 K HN 0.304 nan 8.250 nan 0.000 0.473 87 K N 0.941 121.284 120.400 -0.094 0.000 2.103 87 K HA -0.129 4.191 4.320 -0.000 0.000 0.207 87 K C 1.872 178.485 176.600 0.022 0.000 1.048 87 K CA 1.394 57.659 56.287 -0.036 0.000 0.930 87 K CB 0.081 32.593 32.500 0.020 0.000 0.716 87 K HN 0.381 nan 8.250 nan 0.000 0.444 88 S N 1.020 116.800 115.700 0.133 0.000 2.355 88 S HA -0.112 4.358 4.470 -0.000 0.000 0.222 88 S C 1.900 176.598 174.600 0.165 0.000 1.031 88 S CA 0.967 59.264 58.200 0.161 0.000 0.993 88 S CB -0.160 63.208 63.200 0.280 0.000 0.859 88 S HN 0.189 nan 8.310 nan 0.000 0.453 89 I N 1.719 122.441 120.570 0.253 0.000 2.614 89 I HA -0.063 4.106 4.170 -0.000 0.000 0.258 89 I C 1.756 177.972 176.117 0.165 0.000 1.189 89 I CA 1.303 62.762 61.300 0.266 0.000 1.462 89 I CB -0.181 38.072 38.000 0.423 0.000 1.092 89 I HN 0.110 nan 8.210 nan 0.000 0.442 90 K N -0.120 120.253 120.400 -0.045 0.000 2.167 90 K HA -0.039 4.280 4.320 -0.000 0.000 0.203 90 K C 1.767 178.387 176.600 0.032 0.000 1.052 90 K CA 0.773 56.991 56.287 -0.115 0.000 0.956 90 K CB -0.031 32.225 32.500 -0.406 0.000 0.735 90 K HN 0.252 nan 8.250 nan 0.000 0.451 91 E N 0.991 121.193 120.200 0.004 0.000 2.158 91 E HA -0.050 4.300 4.350 -0.000 0.000 0.191 91 E C 2.010 178.595 176.600 -0.025 0.000 0.982 91 E CA 0.683 57.089 56.400 0.010 0.000 0.823 91 E CB -0.012 29.696 29.700 0.013 0.000 0.766 91 E HN 0.316 nan 8.360 nan 0.000 0.468 92 I N 1.163 121.693 120.570 -0.067 0.000 2.252 92 I HA -0.229 3.941 4.170 -0.000 0.000 0.245 92 I C 2.447 178.348 176.117 -0.359 0.000 1.102 92 I CA 1.014 62.198 61.300 -0.194 0.000 1.385 92 I CB -0.248 37.627 38.000 -0.209 0.000 1.064 92 I HN -0.008 nan 8.210 nan 0.000 0.414 93 A N 0.020 122.661 122.820 -0.298 0.000 1.902 93 A HA -0.212 4.108 4.320 -0.000 0.000 0.217 93 A C 2.471 179.970 177.584 -0.142 0.000 1.181 93 A CA 2.248 54.015 52.037 -0.451 0.000 0.623 93 A CB -0.798 18.257 19.000 0.092 0.000 0.818 93 A HN 0.384 nan 8.150 nan 0.000 0.443 94 S N 0.188 115.936 115.700 0.081 0.000 2.370 94 S HA -0.138 4.332 4.470 -0.000 0.000 0.226 94 S C 2.302 176.919 174.600 0.029 0.000 1.033 94 S CA 1.521 59.797 58.200 0.127 0.000 1.011 94 S CB -0.337 62.922 63.200 0.097 0.000 0.852 94 S HN 0.650 nan 8.310 nan 0.000 0.457 95 S N 1.509 117.184 115.700 -0.042 0.000 2.356 95 S HA -0.007 4.462 4.470 -0.000 0.000 0.223 95 S C 1.809 176.347 174.600 -0.103 0.000 1.032 95 S CA 0.930 59.102 58.200 -0.048 0.000 1.005 95 S CB -0.346 62.805 63.200 -0.081 0.000 0.867 95 S HN 0.343 nan 8.310 nan 0.000 0.449 96 I N 1.554 121.982 120.570 -0.236 0.000 2.361 96 I HA -0.086 4.083 4.170 -0.000 0.000 0.251 96 I C 2.566 178.715 176.117 0.054 0.000 1.133 96 I CA 0.999 62.166 61.300 -0.221 0.000 1.413 96 I CB -1.570 36.119 38.000 -0.519 0.000 1.073 96 I HN 0.291 nan 8.210 nan 0.000 0.424 97 S N 0.751 116.535 115.700 0.141 0.000 2.382 97 S HA -0.156 4.314 4.470 -0.000 0.000 0.228 97 S C 2.163 176.845 174.600 0.138 0.000 1.027 97 S CA 1.211 59.565 58.200 0.256 0.000 0.991 97 S CB -0.047 63.340 63.200 0.313 0.000 0.823 97 S HN 0.404 nan 8.310 nan 0.000 0.469 98 R N -0.071 120.474 120.500 0.076 0.000 2.119 98 R HA 0.071 4.411 4.340 -0.000 0.000 0.222 98 R C 2.273 178.609 176.300 0.059 0.000 1.088 98 R CA 1.096 57.222 56.100 0.044 0.000 0.984 98 R CB -0.410 29.892 30.300 0.003 0.000 0.884 98 R HN 0.380 nan 8.270 nan 0.000 0.447 99 L N 0.814 122.070 121.223 0.055 0.000 2.027 99 L HA -0.121 4.219 4.340 -0.000 0.000 0.206 99 L C 2.205 179.133 176.870 0.097 0.000 1.074 99 L CA 2.206 57.078 54.840 0.054 0.000 0.745 99 L CB -0.543 41.512 42.059 -0.006 0.000 0.898 99 L HN 0.204 nan 8.230 nan 0.000 0.433 100 T N -4.448 110.190 114.554 0.140 0.000 3.031 100 T HA 0.322 4.672 4.350 -0.000 0.000 0.254 100 T C 1.578 176.358 174.700 0.133 0.000 1.060 100 T CA 0.518 62.724 62.100 0.175 0.000 1.135 100 T CB -0.081 68.958 68.868 0.285 0.000 0.896 100 T HN 0.632 nan 8.240 nan 0.000 0.472 101 G N 0.714 109.583 108.800 0.115 0.000 2.176 101 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.232 101 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.232 101 G C 0.072 175.007 174.900 0.058 0.000 0.986 101 G CA -0.130 45.015 45.100 0.075 0.000 0.643 101 G HN 0.706 nan 8.290 nan 0.000 0.522 102 V N 4.066 124.017 119.914 0.062 0.000 2.415 102 V HA 0.450 4.570 4.120 -0.000 0.000 0.267 102 V C 1.006 177.060 176.094 -0.067 0.000 1.042 102 V CA -0.095 62.171 62.300 -0.056 0.000 1.000 102 V CB 0.611 32.307 31.823 -0.211 0.000 1.015 102 V HN 0.504 nan 8.190 nan 0.000 0.478 103 I N 1.612 122.180 120.570 -0.003 0.000 2.525 103 I HA 0.738 4.908 4.170 -0.000 0.000 0.301 103 I C -0.495 175.639 176.117 0.029 0.000 0.992 103 I CA -0.819 60.510 61.300 0.047 0.000 1.162 103 I CB 1.550 39.559 38.000 0.016 0.000 1.332 103 I HN 0.558 nan 8.210 nan 0.000 0.458 104 D N 4.313 124.687 120.400 -0.043 0.000 4.303 104 D HA -0.079 4.561 4.640 -0.000 0.000 0.230 104 D C -1.600 174.737 176.300 0.062 0.000 1.172 104 D CA 1.155 55.100 54.000 -0.091 0.000 1.001 104 D CB -1.036 39.749 40.800 -0.025 0.000 0.641 104 D HN 0.770 nan 8.370 nan 0.000 0.296 105 Y N -0.959 119.341 120.300 -0.000 0.000 2.597 105 Y HA 0.562 5.112 4.550 -0.000 0.000 0.340 105 Y C 0.913 176.762 175.900 -0.085 0.000 1.097 105 Y CA -1.281 56.798 58.100 -0.035 0.000 1.037 105 Y CB 1.221 39.602 38.460 -0.130 0.000 1.305 105 Y HN -0.010 nan 8.280 nan 0.000 0.463 106 K N 0.695 121.108 120.400 0.021 0.000 2.211 106 K HA 0.472 4.791 4.320 -0.000 0.000 0.201 106 K C 0.411 176.795 176.600 -0.360 0.000 1.052 106 K CA 0.958 57.197 56.287 -0.080 0.000 0.973 106 K CB 0.082 32.573 32.500 -0.015 0.000 0.766 106 K HN 1.072 nan 8.250 nan 0.000 0.466 107 G N -1.241 107.288 108.800 -0.451 0.000 2.619 107 G HA2 0.331 4.291 3.960 -0.000 0.000 0.305 107 G HA3 0.331 4.291 3.960 -0.000 0.000 0.305 107 G C -2.253 172.421 174.900 -0.377 0.000 1.330 107 G CA -0.622 43.910 45.100 -0.946 0.000 0.789 107 G HN 0.081 nan 8.290 nan 0.000 0.487 108 Y N 0.354 120.462 120.300 -0.320 0.000 2.479 108 Y HA 0.680 5.230 4.550 -0.000 0.000 0.338 108 Y C -1.405 174.474 175.900 -0.035 0.000 1.055 108 Y CA -1.081 56.906 58.100 -0.188 0.000 1.023 108 Y CB 2.573 40.910 38.460 -0.204 0.000 1.287 108 Y HN 0.602 nan 8.280 nan 0.000 0.447 109 N N 5.139 123.515 118.700 -0.540 0.000 2.519 109 N HA 0.288 5.028 4.740 -0.000 0.000 0.286 109 N C -0.575 174.697 175.510 -0.397 0.000 1.079 109 N CA -0.409 52.478 53.050 -0.272 0.000 0.878 109 N CB 1.345 39.746 38.487 -0.143 0.000 1.375 109 N HN 0.857 nan 8.380 nan 0.000 0.514 110 L N 2.104 123.242 121.223 -0.142 0.000 2.551 110 L HA 0.092 4.432 4.340 -0.000 0.000 0.228 110 L C 1.221 178.090 176.870 -0.002 0.000 1.153 110 L CA 0.470 55.282 54.840 -0.047 0.000 0.851 110 L CB -0.155 41.942 42.059 0.064 0.000 0.959 110 L HN 0.494 nan 8.230 nan 0.000 0.451 111 N N 0.456 119.156 118.700 0.001 0.000 2.322 111 N HA 0.040 4.780 4.740 -0.000 0.000 0.194 111 N C 0.976 176.477 175.510 -0.014 0.000 1.126 111 N CA 0.263 53.332 53.050 0.031 0.000 0.845 111 N CB 0.273 38.802 38.487 0.069 0.000 0.976 111 N HN 0.439 nan 8.380 nan 0.000 0.475 112 I N -2.683 117.842 120.570 -0.073 0.000 3.707 112 I HA 0.418 4.588 4.170 -0.000 0.000 0.330 112 I C -0.810 175.246 176.117 -0.102 0.000 1.572 112 I CA -0.359 60.894 61.300 -0.078 0.000 1.104 112 I CB 0.153 38.103 38.000 -0.084 0.000 1.240 112 I HN -0.193 nan 8.210 nan 0.000 0.475 113 I N 2.277 122.781 120.570 -0.109 0.000 2.339 113 I HA 0.310 4.480 4.170 -0.000 0.000 0.290 113 I C -0.316 175.720 176.117 -0.136 0.000 0.994 113 I CA -0.603 60.612 61.300 -0.141 0.000 1.191 113 I CB 0.919 38.812 38.000 -0.179 0.000 1.343 113 I HN 0.059 nan 8.210 nan 0.000 0.458 114 D N 5.581 125.902 120.400 -0.132 0.000 2.533 114 D HA 0.075 4.715 4.640 -0.000 0.000 0.236 114 D C 1.249 177.454 176.300 -0.157 0.000 1.137 114 D CA 1.250 55.178 54.000 -0.120 0.000 0.867 114 D CB 1.048 41.786 40.800 -0.102 0.000 1.170 114 D HN 0.977 nan 8.370 nan 0.000 0.474 115 G N 1.142 109.866 108.800 -0.126 0.000 2.184 115 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.264 115 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.264 115 G C 0.166 174.989 174.900 -0.128 0.000 0.975 115 G CA 0.240 45.262 45.100 -0.129 0.000 0.642 115 G HN 0.503 nan 8.290 nan 0.000 0.536 116 V N 1.290 121.134 119.914 -0.118 0.000 2.495 116 V HA 0.685 4.805 4.120 -0.000 0.000 0.298 116 V C 0.170 176.271 176.094 0.011 0.000 1.031 116 V CA -0.758 61.503 62.300 -0.064 0.000 0.871 116 V CB 2.084 33.846 31.823 -0.101 0.000 0.988 116 V HN 0.363 nan 8.190 nan 0.000 0.432 117 I N 7.648 128.255 120.570 0.063 0.000 2.382 117 I HA 0.505 4.675 4.170 -0.000 0.000 0.285 117 I C -2.335 173.925 176.117 0.239 0.000 1.007 117 I CA -2.437 58.945 61.300 0.136 0.000 1.142 117 I CB 2.599 40.664 38.000 0.108 0.000 1.289 117 I HN 0.459 nan 8.210 nan 0.000 0.453 118 P HA 0.084 nan 4.420 nan 0.000 0.275 118 P C -1.408 176.209 177.300 0.529 0.000 1.227 118 P CA -0.048 63.300 63.100 0.414 0.000 0.781 118 P CB 0.767 32.715 31.700 0.413 0.000 0.906 119 W N 2.952 124.403 121.300 0.251 0.000 3.127 119 W HA 0.264 4.924 4.660 -0.000 0.000 0.330 119 W C -1.408 175.117 176.519 0.010 0.000 1.187 119 W CA -0.562 56.856 57.345 0.122 0.000 1.198 119 W CB 2.647 32.196 29.460 0.149 0.000 1.408 119 W HN 0.236 nan 8.180 nan 0.000 0.529 120 N N 3.936 122.194 118.700 -0.737 0.000 2.417 120 N HA 0.080 4.820 4.740 -0.000 0.000 0.274 120 N C 0.348 175.420 175.510 -0.730 0.000 0.987 120 N CA -0.306 52.356 53.050 -0.646 0.000 0.912 120 N CB 1.330 39.408 38.487 -0.682 0.000 1.177 120 N HN 0.466 nan 8.380 nan 0.000 0.490 121 Y N 3.068 123.160 120.300 -0.347 0.000 2.097 121 Y HA -0.142 4.408 4.550 -0.000 0.000 0.282 121 Y C -0.128 175.524 175.900 -0.413 0.000 1.152 121 Y CA 1.691 59.652 58.100 -0.232 0.000 1.136 121 Y CB -0.019 38.291 38.460 -0.250 0.000 0.975 121 Y HN 0.457 nan 8.280 nan 0.000 0.498 122 Y N -0.131 120.005 120.300 -0.274 0.000 2.308 122 Y HA 0.287 4.837 4.550 -0.000 0.000 0.329 122 Y C 0.448 175.789 175.900 -0.933 0.000 1.111 122 Y CA -1.047 56.717 58.100 -0.561 0.000 1.179 122 Y CB 0.828 39.152 38.460 -0.227 0.000 1.201 122 Y HN -0.093 nan 8.280 nan 0.000 0.483 123 L N 1.703 121.978 121.223 -1.580 0.000 2.592 123 L HA 0.165 4.505 4.340 -0.000 0.000 0.227 123 L C 0.433 176.684 176.870 -1.031 0.000 1.127 123 L CA 0.291 54.245 54.840 -1.477 0.000 0.884 123 L CB -0.664 40.275 42.059 -1.867 0.000 1.065 123 L HN 0.653 nan 8.230 nan 0.000 0.457 124 S N -1.899 113.368 115.700 -0.722 0.000 2.625 124 S HA 0.728 5.198 4.470 -0.000 0.000 0.271 124 S C -0.684 173.946 174.600 0.050 0.000 1.161 124 S CA -0.818 57.320 58.200 -0.104 0.000 0.820 124 S CB 1.669 64.919 63.200 0.083 0.000 1.137 124 S HN 0.102 nan 8.310 nan 0.000 0.470 125 C N 0.089 119.343 119.300 -0.078 0.000 2.994 125 C HA 0.815 5.275 4.460 -0.000 0.000 0.304 125 C C -0.308 174.308 174.990 -0.623 0.000 1.273 125 C CA -0.954 57.851 59.018 -0.355 0.000 1.537 125 C CB 0.750 28.391 27.740 -0.165 0.000 2.001 125 C HN 1.277 nan 8.230 nan 0.000 0.471 126 K N 1.053 120.885 120.400 -0.946 0.000 2.489 126 K HA 0.262 4.582 4.320 -0.000 0.000 0.278 126 K C -0.123 176.391 176.600 -0.142 0.000 1.000 126 K CA -0.329 55.736 56.287 -0.369 0.000 1.012 126 K CB 0.322 32.753 32.500 -0.115 0.000 0.903 126 K HN 0.740 nan 8.250 nan 0.000 0.485 127 L N 5.039 126.237 121.223 -0.042 0.000 2.615 127 L HA 0.054 4.394 4.340 -0.000 0.000 0.271 127 L C 1.095 177.959 176.870 -0.010 0.000 1.183 127 L CA 2.156 56.990 54.840 -0.009 0.000 0.933 127 L CB -0.193 41.877 42.059 0.018 0.000 1.199 127 L HN 0.978 nan 8.230 nan 0.000 0.487 128 G N 3.155 111.950 108.800 -0.009 0.000 2.176 128 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.253 128 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.253 128 G C 0.204 175.097 174.900 -0.012 0.000 0.979 128 G CA 0.301 45.399 45.100 -0.003 0.000 0.641 128 G HN 0.615 nan 8.290 nan 0.000 0.530 129 E N 1.320 121.501 120.200 -0.031 0.000 2.331 129 E HA 0.378 4.728 4.350 -0.000 0.000 0.243 129 E C -0.295 176.274 176.600 -0.052 0.000 0.925 129 E CA -0.472 55.905 56.400 -0.038 0.000 0.760 129 E CB 1.064 30.741 29.700 -0.038 0.000 1.254 129 E HN 0.152 nan 8.360 nan 0.000 0.419 130 T N 2.475 117.009 114.554 -0.032 0.000 2.908 130 T HA -0.029 4.321 4.350 -0.000 0.000 0.301 130 T C 0.769 175.448 174.700 -0.035 0.000 1.019 130 T CA 0.421 62.504 62.100 -0.029 0.000 1.152 130 T CB 0.208 69.065 68.868 -0.020 0.000 0.966 130 T HN 0.611 nan 8.240 nan 0.000 0.540 131 K N 0.214 120.602 120.400 -0.020 0.000 3.547 131 K HA -0.225 4.095 4.320 -0.000 0.000 0.309 131 K C 1.685 178.226 176.600 -0.099 0.000 1.324 131 K CA 1.078 57.355 56.287 -0.017 0.000 0.988 131 K CB -1.808 30.688 32.500 -0.007 0.000 1.261 131 K HN 0.776 nan 8.250 nan 0.000 0.444 132 S N -0.550 115.103 115.700 -0.078 0.000 2.515 132 S HA -0.097 4.373 4.470 -0.000 0.000 0.231 132 S C 1.016 175.645 174.600 0.049 0.000 0.987 132 S CA 0.853 59.023 58.200 -0.051 0.000 0.936 132 S CB -0.266 62.914 63.200 -0.033 0.000 0.766 132 S HN 0.504 nan 8.310 nan 0.000 0.528 133 H N 0.010 119.011 119.070 -0.116 0.000 2.505 133 H HA 0.494 5.050 4.556 -0.000 0.000 0.286 133 H C 2.002 177.175 175.328 -0.259 0.000 1.072 133 H CA -0.021 56.011 56.048 -0.027 0.000 1.141 133 H CB 0.314 30.262 29.762 0.311 0.000 1.550 133 H HN 0.553 nan 8.280 nan 0.000 0.547 134 A N 1.158 123.649 122.820 -0.549 0.000 1.940 134 A HA -0.192 4.128 4.320 -0.000 0.000 0.219 134 A C 2.174 179.484 177.584 -0.455 0.000 1.176 134 A CA 1.276 52.740 52.037 -0.956 0.000 0.631 134 A CB -0.437 18.140 19.000 -0.705 0.000 0.814 134 A HN 0.466 nan 8.150 nan 0.000 0.446 135 I N -1.817 118.459 120.570 -0.489 0.000 2.361 135 I HA -0.250 3.920 4.170 -0.000 0.000 0.251 135 I C 2.044 177.869 176.117 -0.487 0.000 1.133 135 I CA 1.643 62.627 61.300 -0.527 0.000 1.413 135 I CB -0.117 37.458 38.000 -0.708 0.000 1.073 135 I HN 0.417 nan 8.210 nan 0.000 0.424 136 Y N -1.480 118.621 120.300 -0.330 0.000 2.347 136 Y HA -0.010 4.540 4.550 0.000 0.000 0.294 136 Y C 1.818 177.437 175.900 -0.468 0.000 1.117 136 Y CA 0.877 58.688 58.100 -0.483 0.000 1.184 136 Y CB -1.044 36.980 38.460 -0.726 0.000 1.047 136 Y HN 0.164 nan 8.280 nan 0.000 0.546 137 W N 0.090 121.394 121.300 0.008 0.000 2.737 137 W HA 0.054 4.714 4.660 -0.000 0.000 0.262 137 W C 1.846 178.408 176.519 0.072 0.000 1.282 137 W CA 0.571 57.958 57.345 0.069 0.000 1.386 137 W CB -0.351 29.197 29.460 0.147 0.000 1.099 137 W HN 0.040 nan 8.180 nan 0.000 0.621 138 D N 1.373 121.914 120.400 0.236 0.000 3.691 138 D HA -0.348 4.292 4.640 -0.000 0.000 0.228 138 D C 1.686 178.048 176.300 0.102 0.000 1.236 138 D CA 2.639 56.747 54.000 0.180 0.000 0.888 138 D CB -0.143 40.668 40.800 0.017 0.000 0.969 138 D HN 0.094 nan 8.370 nan 0.000 0.560 139 K N -1.030 119.334 120.400 -0.061 0.000 2.211 139 K HA 0.142 4.461 4.320 -0.000 0.000 0.201 139 K C 2.417 179.007 176.600 -0.016 0.000 1.052 139 K CA 0.463 56.622 56.287 -0.213 0.000 0.973 139 K CB 0.097 32.116 32.500 -0.803 0.000 0.766 139 K HN 0.294 nan 8.250 nan 0.000 0.466 140 I N 0.556 121.209 120.570 0.139 0.000 2.202 140 I HA -0.260 3.910 4.170 -0.000 0.000 0.242 140 I C 2.091 178.383 176.117 0.292 0.000 1.091 140 I CA 1.064 62.590 61.300 0.377 0.000 1.368 140 I CB -0.120 38.225 38.000 0.574 0.000 1.058 140 I HN 0.029 nan 8.210 nan 0.000 0.410 141 S N 0.427 116.225 115.700 0.162 0.000 2.370 141 S HA -0.242 4.228 4.470 -0.000 0.000 0.226 141 S C 2.014 176.525 174.600 -0.148 0.000 1.033 141 S CA 1.440 59.506 58.200 -0.222 0.000 1.011 141 S CB -0.247 62.511 63.200 -0.737 0.000 0.852 141 S HN 0.342 nan 8.310 nan 0.000 0.457 142 K N 0.750 121.198 120.400 0.081 0.000 2.026 142 K HA -0.110 4.210 4.320 -0.000 0.000 0.208 142 K C 2.203 178.946 176.600 0.238 0.000 1.048 142 K CA 1.220 57.652 56.287 0.241 0.000 0.929 142 K CB -0.339 32.294 32.500 0.222 0.000 0.713 142 K HN 0.231 nan 8.250 nan 0.000 0.439 143 L N 1.722 123.094 121.223 0.249 0.000 1.971 143 L HA -0.216 4.124 4.340 -0.000 0.000 0.215 143 L C 2.100 179.139 176.870 0.281 0.000 1.072 143 L CA 1.701 56.706 54.840 0.274 0.000 0.758 143 L CB -0.501 41.763 42.059 0.340 0.000 0.889 143 L HN 0.237 nan 8.230 nan 0.000 0.433 144 L N -1.421 119.991 121.223 0.316 0.000 2.017 144 L HA -0.214 4.126 4.340 -0.000 0.000 0.208 144 L C 2.507 179.537 176.870 0.267 0.000 1.073 144 L CA 1.193 56.266 54.840 0.388 0.000 0.745 144 L CB -0.680 41.685 42.059 0.510 0.000 0.894 144 L HN 0.357 nan 8.230 nan 0.000 0.432 145 L N -0.467 120.896 121.223 0.233 0.000 2.083 145 L HA -0.227 4.113 4.340 -0.000 0.000 0.209 145 L C 2.588 179.531 176.870 0.121 0.000 1.083 145 L CA 1.683 56.607 54.840 0.140 0.000 0.752 145 L CB -0.492 41.787 42.059 0.366 0.000 0.899 145 L HN 0.237 nan 8.230 nan 0.000 0.433 146 Q N -1.556 118.351 119.800 0.178 0.000 2.135 146 Q HA -0.298 4.042 4.340 -0.000 0.000 0.204 146 Q C 2.151 178.222 176.000 0.119 0.000 0.981 146 Q CA 1.867 57.753 55.803 0.139 0.000 0.856 146 Q CB -0.225 28.609 28.738 0.159 0.000 0.902 146 Q HN 0.640 nan 8.270 nan 0.000 0.425 147 H N 0.275 119.382 119.070 0.061 0.000 2.389 147 H HA -0.043 4.513 4.556 -0.000 0.000 0.299 147 H C 1.734 177.057 175.328 -0.008 0.000 1.081 147 H CA 1.493 57.561 56.048 0.032 0.000 1.345 147 H CB -0.049 29.766 29.762 0.088 0.000 1.393 147 H HN 0.160 nan 8.280 nan 0.000 0.520 148 I N 0.027 120.529 120.570 -0.112 0.000 2.226 148 I HA -0.242 3.928 4.170 -0.000 0.000 0.245 148 I C 2.155 178.192 176.117 -0.132 0.000 1.100 148 I CA 1.739 62.902 61.300 -0.228 0.000 1.374 148 I CB -0.391 37.414 38.000 -0.325 0.000 1.057 148 I HN 0.456 nan 8.210 nan 0.000 0.413 149 T N -2.166 112.337 114.554 -0.086 0.000 3.113 149 T HA -0.068 4.282 4.350 -0.000 0.000 0.263 149 T C 1.577 176.214 174.700 -0.104 0.000 1.143 149 T CA 0.600 62.661 62.100 -0.065 0.000 1.090 149 T CB -0.251 68.606 68.868 -0.019 0.000 0.922 149 T HN 0.279 nan 8.240 nan 0.000 0.521 150 K N -0.237 120.053 120.400 -0.182 0.000 2.418 150 K HA 0.091 4.411 4.320 -0.000 0.000 0.195 150 K C 1.857 178.176 176.600 -0.469 0.000 1.035 150 K CA 0.510 56.607 56.287 -0.316 0.000 1.003 150 K CB 0.088 32.346 32.500 -0.404 0.000 0.793 150 K HN 0.563 nan 8.250 nan 0.000 0.494 151 H N -1.145 117.784 119.070 -0.236 0.000 2.501 151 H HA 0.063 4.619 4.556 -0.000 0.000 0.281 151 H C 0.739 175.971 175.328 -0.159 0.000 0.988 151 H CA 0.339 56.254 56.048 -0.222 0.000 1.232 151 H CB 0.265 29.842 29.762 -0.309 0.000 1.455 151 H HN -0.035 nan 8.280 nan 0.000 0.501 152 V N 0.388 120.288 119.914 -0.023 0.000 2.834 152 V HA 0.211 4.331 4.120 -0.000 0.000 0.301 152 V C 0.996 177.068 176.094 -0.037 0.000 1.066 152 V CA -0.157 62.123 62.300 -0.034 0.000 1.052 152 V CB 1.843 33.647 31.823 -0.031 0.000 1.021 152 V HN 0.113 nan 8.190 nan 0.000 0.480 153 S N 2.034 117.717 115.700 -0.029 0.000 2.458 153 S HA 0.229 4.699 4.470 -0.000 0.000 0.223 153 S C 0.463 175.055 174.600 -0.013 0.000 1.019 153 S CA 0.400 58.585 58.200 -0.026 0.000 0.937 153 S CB 0.223 63.408 63.200 -0.026 0.000 0.788 153 S HN 0.688 nan 8.310 nan 0.000 0.511 154 V N 2.467 122.383 119.914 0.002 0.000 2.638 154 V HA 0.510 4.630 4.120 -0.000 0.000 0.306 154 V C -1.087 175.034 176.094 0.044 0.000 1.052 154 V CA -0.883 61.429 62.300 0.022 0.000 0.885 154 V CB 1.836 33.680 31.823 0.036 0.000 0.999 154 V HN 0.225 nan 8.190 nan 0.000 0.424 155 L N 5.440 126.688 121.223 0.041 0.000 2.287 155 L HA 0.577 4.917 4.340 -0.000 0.000 0.287 155 L C -1.235 175.698 176.870 0.105 0.000 1.022 155 L CA -0.273 54.601 54.840 0.056 0.000 0.814 155 L CB 1.069 43.136 42.059 0.013 0.000 1.217 155 L HN 0.669 nan 8.230 nan 0.000 0.420 156 Y N 5.858 126.139 120.300 -0.033 0.000 2.478 156 Y HA 0.448 4.998 4.550 -0.000 0.000 0.329 156 Y C -0.691 175.139 175.900 -0.117 0.000 0.967 156 Y CA -1.590 56.471 58.100 -0.065 0.000 1.255 156 Y CB 0.416 38.861 38.460 -0.025 0.000 1.103 156 Y HN 0.682 nan 8.280 nan 0.000 0.497 157 C N 7.076 126.262 119.300 -0.190 0.000 2.388 157 C HA 0.532 4.992 4.460 -0.000 0.000 0.362 157 C C 0.102 174.810 174.990 -0.470 0.000 1.266 157 C CA -0.852 57.826 59.018 -0.566 0.000 2.028 157 C CB -0.198 26.965 27.740 -0.963 0.000 2.440 157 C HN 0.758 nan 8.230 nan 0.000 0.547 158 L N 3.521 124.517 121.223 -0.379 0.000 2.298 158 L HA 0.665 5.005 4.340 -0.000 0.000 0.284 158 L C 0.517 177.510 176.870 0.205 0.000 1.013 158 L CA 0.310 55.072 54.840 -0.129 0.000 0.824 158 L CB 1.025 43.000 42.059 -0.140 0.000 1.221 158 L HN 1.035 nan 8.230 nan 0.000 0.418 159 G N 2.756 111.696 108.800 0.233 0.000 3.152 159 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.666 159 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.666 159 G C 0.094 175.149 174.900 0.258 0.000 1.205 159 G CA -0.736 44.562 45.100 0.330 0.000 1.178 159 G HN 0.652 nan 8.290 nan 0.000 0.510 160 K N 0.423 120.903 120.400 0.134 0.000 2.148 160 K HA -0.106 4.214 4.320 -0.000 0.000 0.204 160 K C 2.871 179.519 176.600 0.081 0.000 1.050 160 K CA 1.975 58.297 56.287 0.057 0.000 0.942 160 K CB -0.019 32.451 32.500 -0.051 0.000 0.724 160 K HN 0.726 nan 8.250 nan 0.000 0.446 161 T N -0.442 114.160 114.554 0.079 0.000 2.770 161 T HA -0.107 4.243 4.350 -0.000 0.000 0.258 161 T C 1.504 176.208 174.700 0.007 0.000 1.039 161 T CA 1.045 63.167 62.100 0.037 0.000 1.143 161 T CB -0.318 68.562 68.868 0.021 0.000 0.866 161 T HN -0.041 nan 8.240 nan 0.000 0.428 162 D N 1.464 121.859 120.400 -0.009 0.000 2.154 162 D HA -0.042 4.598 4.640 -0.000 0.000 0.190 162 D C 0.842 176.939 176.300 -0.339 0.000 1.003 162 D CA 1.296 55.183 54.000 -0.190 0.000 0.849 162 D CB -0.347 40.314 40.800 -0.233 0.000 0.942 162 D HN 0.446 nan 8.370 nan 0.000 0.446 163 F N -0.712 119.194 119.950 -0.074 0.000 2.616 163 F HA 0.412 4.939 4.527 -0.000 0.000 0.278 163 F C 0.963 176.716 175.800 -0.079 0.000 1.125 163 F CA -0.649 57.281 58.000 -0.117 0.000 1.056 163 F CB -0.006 38.914 39.000 -0.133 0.000 1.992 163 F HN -0.294 nan 8.300 nan 0.000 0.571 164 S N 0.881 116.685 115.700 0.174 0.000 3.031 164 S HA -0.138 4.332 4.470 -0.000 0.000 0.856 164 S C 0.412 175.036 174.600 0.040 0.000 0.982 164 S CA -0.169 58.082 58.200 0.084 0.000 1.334 164 S CB -0.734 62.511 63.200 0.075 0.000 0.950 164 S HN 1.123 nan 8.310 nan 0.000 0.240 165 N N 1.708 120.422 118.700 0.023 0.000 2.405 165 N HA -0.353 4.387 4.740 -0.000 0.000 0.224 165 N C 1.022 176.547 175.510 0.024 0.000 1.157 165 N CA 3.185 56.246 53.050 0.018 0.000 1.107 165 N CB -1.729 36.765 38.487 0.012 0.000 1.224 165 N HN 1.578 nan 8.380 nan 0.000 0.648 166 I N -1.445 119.142 120.570 0.029 0.000 2.208 166 I HA -0.150 4.020 4.170 -0.000 0.000 0.245 166 I C 2.328 178.463 176.117 0.031 0.000 1.097 166 I CA 1.594 62.906 61.300 0.020 0.000 1.363 166 I CB -0.332 37.664 38.000 -0.006 0.000 1.051 166 I HN 0.068 nan 8.210 nan 0.000 0.413 167 R N 1.237 121.767 120.500 0.050 0.000 2.057 167 R HA 0.268 4.607 4.340 -0.000 0.000 0.224 167 R C 2.319 178.643 176.300 0.040 0.000 1.136 167 R CA 1.578 57.707 56.100 0.050 0.000 0.968 167 R CB -1.492 28.837 30.300 0.048 0.000 0.863 167 R HN 0.532 nan 8.270 nan 0.000 0.433 168 A N 1.021 123.857 122.820 0.027 0.000 2.121 168 A HA -0.104 4.216 4.320 -0.000 0.000 0.218 168 A C 1.787 179.388 177.584 0.029 0.000 1.154 168 A CA 1.129 53.178 52.037 0.021 0.000 0.679 168 A CB -0.312 18.694 19.000 0.011 0.000 0.795 168 A HN 0.237 nan 8.150 nan 0.000 0.458 169 K N -0.760 119.660 120.400 0.034 0.000 2.288 169 K HA 0.012 4.331 4.320 -0.000 0.000 0.201 169 K C 0.516 177.147 176.600 0.051 0.000 1.048 169 K CA 0.466 56.776 56.287 0.037 0.000 0.956 169 K CB -0.181 32.340 32.500 0.035 0.000 0.746 169 K HN 0.323 nan 8.250 nan 0.000 0.461 170 L N 1.850 123.112 121.223 0.066 0.000 2.737 170 L HA -0.032 4.308 4.340 -0.000 0.000 0.246 170 L C -0.395 176.516 176.870 0.068 0.000 1.153 170 L CA 1.041 55.933 54.840 0.086 0.000 0.920 170 L CB -1.310 40.823 42.059 0.123 0.000 1.090 170 L HN 0.185 nan 8.230 nan 0.000 0.430 171 E N -0.402 119.826 120.200 0.048 0.000 2.414 171 E HA -0.207 4.143 4.350 -0.000 0.000 0.173 171 E C 0.523 177.141 176.600 0.030 0.000 1.551 171 E CA 0.315 56.736 56.400 0.035 0.000 0.661 171 E CB -1.443 28.279 29.700 0.038 0.000 1.108 171 E HN 0.459 nan 8.360 nan 0.000 0.365 172 S N -0.723 114.990 115.700 0.022 0.000 3.160 172 S HA -0.203 4.266 4.470 -0.000 0.000 0.634 172 S C -1.293 173.308 174.600 0.002 0.000 2.861 172 S CA 0.560 58.765 58.200 0.008 0.000 3.097 172 S CB -0.756 62.447 63.200 0.005 0.000 0.331 172 S HN 0.534 nan 8.310 nan 0.000 1.767 173 P HA 0.228 nan 4.420 nan 0.000 0.262 173 P C 0.384 177.675 177.300 -0.015 0.000 1.304 173 P CA 0.452 63.546 63.100 -0.011 0.000 0.859 173 P CB -0.673 31.019 31.700 -0.015 0.000 1.310 174 V N -1.358 118.545 119.914 -0.018 0.000 3.098 174 V HA -0.010 4.110 4.120 -0.000 0.000 0.298 174 V C 0.303 176.389 176.094 -0.014 0.000 1.200 174 V CA 0.369 62.658 62.300 -0.019 0.000 1.321 174 V CB -1.257 30.555 31.823 -0.018 0.000 0.947 174 V HN 0.013 nan 8.190 nan 0.000 0.513 175 T N 3.855 118.401 114.554 -0.014 0.000 2.738 175 T HA 0.329 4.679 4.350 -0.000 0.000 0.293 175 T C 0.288 174.982 174.700 -0.010 0.000 0.913 175 T CA 0.216 62.307 62.100 -0.014 0.000 1.103 175 T CB -0.117 68.741 68.868 -0.016 0.000 0.880 175 T HN 0.988 nan 8.240 nan 0.000 0.526 176 T N 5.474 120.020 114.554 -0.013 0.000 2.771 176 T HA 0.465 4.815 4.350 -0.000 0.000 0.281 176 T C -0.000 174.689 174.700 -0.018 0.000 0.982 176 T CA -0.705 61.387 62.100 -0.013 0.000 0.978 176 T CB 0.517 69.372 68.868 -0.021 0.000 0.930 176 T HN 0.309 nan 8.240 nan 0.000 0.447 177 I N 3.778 124.349 120.570 0.001 0.000 2.354 177 I HA 0.388 4.558 4.170 -0.000 0.000 0.292 177 I C -0.174 175.967 176.117 0.041 0.000 0.989 177 I CA -1.119 60.182 61.300 0.001 0.000 1.188 177 I CB 1.483 39.456 38.000 -0.046 0.000 1.342 177 I HN 0.310 nan 8.210 nan 0.000 0.457 178 V N 6.070 125.975 119.914 -0.015 0.000 2.284 178 V HA 0.602 4.722 4.120 -0.000 0.000 0.274 178 V C 0.712 176.776 176.094 -0.050 0.000 1.023 178 V CA -0.446 61.827 62.300 -0.045 0.000 0.808 178 V CB 1.008 32.790 31.823 -0.069 0.000 1.035 178 V HN 0.940 nan 8.190 nan 0.000 0.445 179 G N 2.395 111.227 108.800 0.053 0.000 2.557 179 G HA2 0.531 4.490 3.960 -0.000 0.000 0.302 179 G HA3 0.531 4.490 3.960 -0.000 0.000 0.302 179 G C -0.958 173.905 174.900 -0.063 0.000 1.311 179 G CA -0.611 44.490 45.100 0.002 0.000 1.030 179 G HN 0.427 nan 8.290 nan 0.000 0.509 180 Y N -0.703 119.657 120.300 0.099 0.000 2.480 180 Y HA 0.193 4.743 4.550 -0.000 0.000 0.338 180 Y C 1.033 177.002 175.900 0.116 0.000 1.220 180 Y CA 0.131 58.292 58.100 0.101 0.000 1.430 180 Y CB 0.402 38.906 38.460 0.072 0.000 1.311 180 Y HN 0.602 nan 8.280 nan 0.000 0.575 181 H N 4.737 123.945 119.070 0.231 0.000 2.928 181 H HA 0.057 4.613 4.556 -0.000 0.000 0.338 181 H C -1.711 173.705 175.328 0.147 0.000 1.047 181 H CA -1.265 54.879 56.048 0.160 0.000 1.435 181 H CB 0.974 30.822 29.762 0.143 0.000 1.428 181 H HN 0.369 nan 8.280 nan 0.000 0.590 182 P HA -0.122 nan 4.420 nan 0.000 0.215 182 P C -0.457 176.865 177.300 0.037 0.000 1.157 182 P CA 1.876 64.921 63.100 -0.090 0.000 0.874 182 P CB 0.266 31.879 31.700 -0.146 0.000 0.790 183 A N -1.541 121.362 122.820 0.138 0.000 3.095 183 A HA 0.663 4.982 4.320 -0.000 0.000 0.301 183 A C 0.366 178.137 177.584 0.310 0.000 1.432 183 A CA 0.119 52.299 52.037 0.239 0.000 1.140 183 A CB -0.682 18.457 19.000 0.231 0.000 1.174 183 A HN 0.216 nan 8.150 nan 0.000 0.546 184 A N 1.602 124.545 122.820 0.204 0.000 4.106 184 A HA 0.919 5.239 4.320 -0.000 0.000 0.175 184 A C -0.216 177.407 177.584 0.064 0.000 0.668 184 A CA -0.556 51.568 52.037 0.146 0.000 0.819 184 A CB 0.929 20.050 19.000 0.201 0.000 1.738 184 A HN 0.462 nan 8.150 nan 0.000 0.848 185 R N -0.112 120.405 120.500 0.028 0.000 2.533 185 R HA 0.383 4.723 4.340 -0.000 0.000 0.288 185 R C -1.288 174.943 176.300 -0.114 0.000 1.039 185 R CA -0.329 55.756 56.100 -0.024 0.000 0.909 185 R CB 1.555 31.851 30.300 -0.008 0.000 1.195 185 R HN 0.786 nan 8.270 nan 0.000 0.438 186 D N 2.016 122.320 120.400 -0.160 0.000 2.422 186 D HA 0.025 4.665 4.640 -0.000 0.000 0.218 186 D C 0.103 176.368 176.300 -0.059 0.000 1.047 186 D CA 0.349 54.302 54.000 -0.078 0.000 0.885 186 D CB 0.984 41.747 40.800 -0.061 0.000 1.035 186 D HN 0.415 nan 8.370 nan 0.000 0.502 187 R N 1.286 121.715 120.500 -0.119 0.000 2.483 187 R HA 0.361 4.701 4.340 -0.000 0.000 0.303 187 R C 0.272 176.539 176.300 -0.055 0.000 0.987 187 R CA -0.531 55.546 56.100 -0.038 0.000 0.881 187 R CB 1.900 32.200 30.300 -0.000 0.000 1.177 187 R HN -0.250 nan 8.270 nan 0.000 0.451 188 Q N 2.493 122.318 119.800 0.043 0.000 2.230 188 Q HA -0.078 4.262 4.340 -0.000 0.000 0.202 188 Q C 0.096 176.162 176.000 0.110 0.000 0.963 188 Q CA 1.030 56.883 55.803 0.083 0.000 0.866 188 Q CB -0.049 28.734 28.738 0.076 0.000 0.931 188 Q HN 0.615 nan 8.270 nan 0.000 0.452 189 F N 2.530 122.472 119.950 -0.012 0.000 2.563 189 F HA 0.025 4.552 4.527 -0.000 0.000 0.323 189 F C 0.578 176.374 175.800 -0.008 0.000 1.297 189 F CA -0.028 57.964 58.000 -0.014 0.000 1.026 189 F CB -0.274 38.716 39.000 -0.017 0.000 1.410 189 F HN 0.185 nan 8.300 nan 0.000 0.656 190 E N 3.189 123.229 120.200 -0.266 0.000 2.000 190 E HA -0.218 4.132 4.350 -0.000 0.000 0.199 190 E C 0.492 176.810 176.600 -0.469 0.000 1.011 190 E CA 1.175 57.435 56.400 -0.233 0.000 0.836 190 E CB -0.014 29.652 29.700 -0.056 0.000 0.778 190 E HN 0.455 nan 8.360 nan 0.000 0.462 191 K N 1.514 121.610 120.400 -0.507 0.000 2.559 191 K HA 0.130 4.450 4.320 -0.000 0.000 0.249 191 K C -1.421 175.081 176.600 -0.164 0.000 0.958 191 K CA -0.319 55.767 56.287 -0.334 0.000 0.901 191 K CB 1.063 33.350 32.500 -0.355 0.000 1.124 191 K HN -0.087 nan 8.250 nan 0.000 0.437 197 I N 1.816 122.269 120.570 -0.195 0.000 2.252 197 I HA -0.161 4.009 4.170 -0.000 0.000 0.245 197 I C 2.435 178.532 176.117 -0.033 0.000 1.102 197 I CA 1.378 62.635 61.300 -0.072 0.000 1.385 197 I CB -0.505 37.465 38.000 -0.050 0.000 1.064 197 I HN 0.161 nan 8.210 nan 0.000 0.414 198 I N -1.170 119.351 120.570 -0.082 0.000 2.546 198 I HA -0.157 4.013 4.170 -0.000 0.000 0.255 198 I C 2.319 178.414 176.117 -0.038 0.000 1.163 198 I CA 1.253 62.516 61.300 -0.062 0.000 1.457 198 I CB -0.811 37.134 38.000 -0.092 0.000 1.092 198 I HN 0.194 nan 8.210 nan 0.000 0.434 199 N N 1.974 120.649 118.700 -0.042 0.000 2.036 199 N HA -0.210 4.530 4.740 -0.000 0.000 0.199 199 N C 1.901 177.460 175.510 0.081 0.000 1.036 199 N CA 2.310 55.382 53.050 0.035 0.000 0.870 199 N CB -0.267 38.312 38.487 0.154 0.000 1.055 199 N HN 0.348 nan 8.380 nan 0.000 0.436 200 V N 1.451 121.441 119.914 0.127 0.000 2.626 200 V HA -0.141 3.979 4.120 -0.000 0.000 0.252 200 V C 2.342 178.461 176.094 0.041 0.000 1.067 200 V CA 0.878 63.233 62.300 0.091 0.000 1.081 200 V CB -0.245 31.656 31.823 0.131 0.000 0.686 200 V HN 0.253 nan 8.190 nan 0.000 0.468 201 L N -1.030 120.211 121.223 0.029 0.000 2.093 201 L HA -0.132 4.207 4.340 -0.000 0.000 0.208 201 L C 2.312 179.182 176.870 0.000 0.000 1.085 201 L CA 1.338 56.184 54.840 0.010 0.000 0.755 201 L CB -0.500 41.560 42.059 0.001 0.000 0.904 201 L HN 0.267 nan 8.230 nan 0.000 0.435 202 L N -0.682 120.539 121.223 -0.003 0.000 2.056 202 L HA -0.166 4.174 4.340 -0.000 0.000 0.207 202 L C 2.780 179.646 176.870 -0.007 0.000 1.078 202 L CA 1.052 55.886 54.840 -0.009 0.000 0.749 202 L CB -0.566 41.483 42.059 -0.015 0.000 0.901 202 L HN 0.282 nan 8.230 nan 0.000 0.433 203 E N 0.131 120.331 120.200 -0.001 0.000 2.049 203 E HA -0.269 4.081 4.350 -0.000 0.000 0.198 203 E C 2.238 178.831 176.600 -0.011 0.000 1.007 203 E CA 1.110 57.505 56.400 -0.008 0.000 0.809 203 E CB -0.446 29.247 29.700 -0.010 0.000 0.749 203 E HN 0.302 nan 8.360 nan 0.000 0.450 204 L N 2.066 123.285 121.223 -0.005 0.000 2.089 204 L HA -0.189 4.151 4.340 -0.000 0.000 0.213 204 L C 1.047 177.912 176.870 -0.008 0.000 1.079 204 L CA 1.768 56.604 54.840 -0.006 0.000 0.758 204 L CB -1.062 40.997 42.059 -0.000 0.000 0.891 204 L HN 0.056 nan 8.230 nan 0.000 0.433 205 D N 0.439 120.834 120.400 -0.009 0.000 2.370 205 D HA -0.064 4.576 4.640 -0.000 0.000 0.256 205 D C 0.976 177.268 176.300 -0.013 0.000 1.197 205 D CA 0.429 54.423 54.000 -0.011 0.000 0.922 205 D CB -0.027 40.766 40.800 -0.011 0.000 0.911 205 D HN 0.644 nan 8.370 nan 0.000 0.517 206 N N -1.696 116.995 118.700 -0.015 0.000 2.439 206 N HA -0.083 4.657 4.740 -0.000 0.000 0.318 206 N C 0.342 175.840 175.510 -0.020 0.000 0.676 206 N CA 0.046 53.086 53.050 -0.017 0.000 0.624 206 N CB 1.011 39.486 38.487 -0.020 0.000 2.376 206 N HN -0.086 nan 8.380 nan 0.000 1.245 207 K N 0.941 121.328 120.400 -0.022 0.000 2.303 207 K HA 0.794 5.114 4.320 -0.000 0.000 0.233 207 K C -0.401 176.181 176.600 -0.031 0.000 1.046 207 K CA -0.585 55.685 56.287 -0.028 0.000 0.895 207 K CB 1.957 34.437 32.500 -0.034 0.000 1.220 207 K HN 0.249 nan 8.250 nan 0.000 0.470 208 A N 2.396 125.192 122.820 -0.039 0.000 2.407 208 A HA 0.307 4.627 4.320 -0.000 0.000 0.248 208 A C -2.022 175.526 177.584 -0.061 0.000 1.082 208 A CA -0.869 51.141 52.037 -0.046 0.000 0.785 208 A CB -0.551 18.419 19.000 -0.051 0.000 1.020 208 A HN 0.351 nan 8.150 nan 0.000 0.489 209 P HA 0.249 nan 4.420 nan 0.000 0.274 209 P C -0.637 176.567 177.300 -0.160 0.000 1.246 209 P CA -0.266 62.789 63.100 -0.075 0.000 0.795 209 P CB 0.538 32.216 31.700 -0.037 0.000 1.006 210 I N 1.782 122.188 120.570 -0.273 0.000 2.371 210 I HA 0.127 4.297 4.170 -0.000 0.000 0.290 210 I C 0.930 176.733 176.117 -0.523 0.000 1.028 210 I CA -0.459 60.503 61.300 -0.563 0.000 1.345 210 I CB -0.458 36.846 38.000 -1.160 0.000 1.407 210 I HN 0.346 nan 8.210 nan 0.000 0.501 211 N N 5.994 124.478 118.700 -0.361 0.000 2.508 211 N HA 0.048 4.787 4.740 -0.000 0.000 0.253 211 N C 0.564 175.983 175.510 -0.152 0.000 1.145 211 N CA -0.118 52.829 53.050 -0.170 0.000 0.973 211 N CB 0.105 38.545 38.487 -0.078 0.000 1.305 211 N HN 0.453 nan 8.380 nan 0.000 0.506 212 W N 2.350 123.671 121.300 0.035 0.000 2.525 212 W HA 0.023 4.683 4.660 -0.000 0.000 0.259 212 W C 1.957 178.501 176.519 0.043 0.000 1.253 212 W CA 0.319 57.685 57.345 0.035 0.000 1.262 212 W CB 0.115 29.594 29.460 0.032 0.000 1.122 212 W HN 0.636 nan 8.180 nan 0.000 0.607 213 A N -0.156 122.846 122.820 0.303 0.000 2.168 213 A HA -0.178 4.142 4.320 -0.000 0.000 0.215 213 A C 1.788 179.531 177.584 0.265 0.000 1.152 213 A CA 0.943 53.215 52.037 0.391 0.000 0.716 213 A CB -0.457 18.794 19.000 0.417 0.000 0.794 213 A HN 0.412 nan 8.150 nan 0.000 0.465 214 Q N -0.726 119.127 119.800 0.088 0.000 2.364 214 Q HA -0.085 4.255 4.340 -0.000 0.000 0.207 214 Q C 1.972 177.877 176.000 -0.159 0.000 0.970 214 Q CA 0.862 56.662 55.803 -0.005 0.000 0.888 214 Q CB -0.240 28.468 28.738 -0.050 0.000 0.951 214 Q HN 0.698 nan 8.270 nan 0.000 0.469 215 G N 0.057 108.627 108.800 -0.384 0.000 2.511 215 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.217 215 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.217 215 G C 0.152 174.505 174.900 -0.912 0.000 1.133 215 G CA -0.209 44.318 45.100 -0.954 0.000 0.792 215 G HN 0.093 nan 8.290 nan 0.000 0.539 216 F N 0.658 120.378 119.950 -0.383 0.000 2.572 216 F HA 0.358 4.885 4.527 -0.000 0.000 0.370 216 F C 0.662 176.122 175.800 -0.567 0.000 1.103 216 F CA -0.317 57.440 58.000 -0.406 0.000 1.286 216 F CB 0.600 39.318 39.000 -0.471 0.000 1.105 216 F HN -0.159 nan 8.300 nan 0.000 0.583 217 I N 3.921 124.305 120.570 -0.310 0.000 2.433 217 I HA 0.312 4.482 4.170 -0.000 0.000 0.292 217 I C -0.748 175.175 176.117 -0.322 0.000 1.001 217 I CA -0.718 60.411 61.300 -0.286 0.000 1.119 217 I CB 1.277 39.195 38.000 -0.138 0.000 1.289 217 I HN 0.418 nan 8.210 nan 0.000 0.438 218 Y N 0.000 120.344 120.300 0.073 0.000 2.660 218 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 218 Y CA 0.000 58.132 58.100 0.053 0.000 1.940 218 Y CB 0.000 38.483 38.460 0.039 0.000 1.050 218 Y HN 0.000 nan 8.280 nan 0.000 0.758