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 1the_1_A DATA FIRST_RESID 1 DATA SEQUENCE LPESFDAREQ WSNcPTIAQI RDQGScGSCW AFGAVEAMSD RIcIHTNGRV DATA SEQUENCE NVEVSAEDLL TccGIQcGDG cNGGYPSGAW NFWTRKGLVS GGVYNSHIGc DATA SEQUENCE LPYTIPPcEH HVNGARPPcT GEGDTPKcNK McEAGYSTSY KEDKHYGYTS DATA SEQUENCE YSVSDSEKEI MAEIYKNGPV EGAFTVFSDF LTYKSGVYKH EAGDVMGGHA DATA SEQUENCE IRILGWGIEN GVPYWLVANS WNADWGDNGF FKILRGENHC GIESEIVAGI DATA SEQUENCE PRT 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.857 176.870 -0.022 0.000 1.165 1 L CA 0.000 54.716 54.840 -0.206 0.000 0.813 1 L CB 0.000 41.929 42.059 -0.217 0.000 0.961 2 P HA 0.171 nan 4.420 nan 0.000 0.271 2 P C 0.042 177.514 177.300 0.286 0.000 1.233 2 P CA -0.216 62.971 63.100 0.145 0.000 0.789 2 P CB 1.262 33.055 31.700 0.155 0.000 0.951 3 E N -0.735 119.574 120.200 0.181 0.000 2.442 3 E HA 0.037 4.387 4.350 -0.000 0.000 0.195 3 E C 0.274 177.002 176.600 0.215 0.000 1.030 3 E CA 0.223 56.732 56.400 0.183 0.000 0.869 3 E CB 0.150 29.890 29.700 0.067 0.000 0.857 3 E HN 0.541 nan 8.360 nan 0.000 0.505 4 S N -0.811 114.935 115.700 0.077 0.000 2.607 4 S HA 0.688 5.158 4.470 -0.000 0.000 0.273 4 S C -1.088 173.237 174.600 -0.459 0.000 1.148 4 S CA -1.037 57.021 58.200 -0.236 0.000 0.833 4 S CB 1.799 64.919 63.200 -0.133 0.000 1.130 4 S HN 0.075 nan 8.310 nan 0.000 0.470 5 F N 0.881 120.246 119.950 -0.976 0.000 2.669 5 F HA 0.536 5.063 4.527 -0.000 0.000 0.315 5 F C -2.328 173.137 175.800 -0.558 0.000 1.109 5 F CA -0.370 57.115 58.000 -0.859 0.000 1.028 5 F CB 1.723 39.838 39.000 -1.475 0.000 1.287 5 F HN 0.764 nan 8.300 nan 0.000 0.452 6 D N 4.261 124.062 120.400 -0.999 0.000 2.542 6 D HA 0.491 5.131 4.640 -0.000 0.000 0.252 6 D C 0.542 176.311 176.300 -0.885 0.000 1.222 6 D CA 0.232 53.836 54.000 -0.660 0.000 0.895 6 D CB 2.170 42.731 40.800 -0.398 0.000 1.207 6 D HN 0.752 nan 8.370 nan 0.000 0.558 7 A N 4.251 126.770 122.820 -0.501 0.000 2.032 7 A HA -0.203 4.117 4.320 -0.000 0.000 0.221 7 A C 1.994 179.563 177.584 -0.026 0.000 1.165 7 A CA 1.271 53.252 52.037 -0.093 0.000 0.645 7 A CB -0.152 19.105 19.000 0.428 0.000 0.807 7 A HN 0.618 nan 8.150 nan 0.000 0.453 8 R N -0.539 119.902 120.500 -0.099 0.000 2.120 8 R HA -0.132 4.208 4.340 -0.000 0.000 0.234 8 R C 1.851 178.071 176.300 -0.133 0.000 1.123 8 R CA 1.798 57.859 56.100 -0.066 0.000 0.975 8 R CB -0.172 30.072 30.300 -0.094 0.000 0.866 8 R HN 0.708 nan 8.270 nan 0.000 0.446 9 E N -0.944 119.092 120.200 -0.272 0.000 2.276 9 E HA -0.099 4.251 4.350 -0.000 0.000 0.193 9 E C 1.722 178.105 176.600 -0.361 0.000 0.983 9 E CA 0.246 56.478 56.400 -0.280 0.000 0.861 9 E CB 0.257 29.777 29.700 -0.301 0.000 0.817 9 E HN 0.097 nan 8.360 nan 0.000 0.485 10 Q N -0.160 119.292 119.800 -0.580 0.000 2.096 10 Q HA -0.067 4.273 4.340 -0.000 0.000 0.197 10 Q C 0.027 175.589 176.000 -0.730 0.000 0.964 10 Q CA 0.967 56.275 55.803 -0.824 0.000 0.838 10 Q CB 0.337 28.235 28.738 -1.400 0.000 0.906 10 Q HN 0.234 nan 8.270 nan 0.000 0.444 11 W N 1.203 122.451 121.300 -0.087 0.000 1.853 11 W HA 0.317 4.977 4.660 0.000 0.000 0.290 11 W C 0.726 177.224 176.519 -0.035 0.000 0.821 11 W CA 0.107 57.432 57.345 -0.033 0.000 2.222 11 W CB -0.081 29.380 29.460 0.001 0.000 2.392 11 W HN 0.307 nan 8.180 nan 0.000 0.420 12 S N -0.712 115.018 115.700 0.049 0.000 2.469 12 S HA -0.255 4.215 4.470 -0.000 0.000 0.238 12 S C 1.141 175.775 174.600 0.056 0.000 0.998 12 S CA 1.428 59.642 58.200 0.024 0.000 0.957 12 S CB -0.531 62.656 63.200 -0.022 0.000 0.764 12 S HN 0.569 nan 8.310 nan 0.000 0.514 13 N N -0.412 118.340 118.700 0.087 0.000 2.398 13 N HA 0.138 4.878 4.740 -0.000 0.000 0.188 13 N C -0.460 175.098 175.510 0.081 0.000 1.122 13 N CA -0.021 53.075 53.050 0.077 0.000 0.866 13 N CB -0.098 38.436 38.487 0.077 0.000 0.970 13 N HN 0.241 nan 8.380 nan 0.000 0.462 14 c N 2.038 120.700 118.600 0.102 0.000 2.317 14 c HA 0.380 4.950 4.570 -0.000 0.000 0.306 14 c C -1.175 172.957 174.090 0.069 0.000 1.087 14 c CA -1.271 55.107 56.329 0.081 0.000 1.529 14 c CB 0.973 43.540 42.510 0.095 0.000 1.880 14 c HN 0.364 nan 8.230 nan 0.000 0.417 15 P HA -0.074 nan 4.420 nan 0.000 0.227 15 P C 1.529 178.859 177.300 0.051 0.000 1.161 15 P CA 1.369 64.499 63.100 0.051 0.000 0.788 15 P CB -0.097 31.627 31.700 0.040 0.000 0.822 16 T N -1.353 113.219 114.554 0.031 0.000 2.803 16 T HA -0.154 4.196 4.350 -0.000 0.000 0.269 16 T C 1.965 176.692 174.700 0.045 0.000 1.052 16 T CA 0.973 63.082 62.100 0.015 0.000 1.136 16 T CB -1.398 67.453 68.868 -0.030 0.000 0.864 16 T HN 0.049 nan 8.240 nan 0.000 0.467 17 I N 1.811 122.423 120.570 0.071 0.000 2.264 17 I HA -0.129 4.041 4.170 -0.000 0.000 0.248 17 I C 2.961 179.179 176.117 0.167 0.000 1.111 17 I CA 1.430 62.798 61.300 0.114 0.000 1.382 17 I CB -0.545 37.540 38.000 0.142 0.000 1.060 17 I HN 0.377 nan 8.210 nan 0.000 0.418 18 A N -0.213 122.700 122.820 0.155 0.000 2.251 18 A HA -0.012 4.308 4.320 -0.000 0.000 0.209 18 A C 1.180 178.914 177.584 0.249 0.000 1.187 18 A CA -0.076 52.098 52.037 0.229 0.000 0.823 18 A CB -0.311 18.771 19.000 0.137 0.000 0.846 18 A HN 0.456 nan 8.150 nan 0.000 0.486 19 Q N 0.979 120.862 119.800 0.138 0.000 2.267 19 Q HA 0.388 4.728 4.340 -0.000 0.000 0.255 19 Q C -1.163 174.835 176.000 -0.002 0.000 0.923 19 Q CA -0.433 55.412 55.803 0.070 0.000 0.925 19 Q CB 0.514 29.272 28.738 0.033 0.000 1.195 19 Q HN 0.243 nan 8.270 nan 0.000 0.417 20 I N 5.069 125.617 120.570 -0.037 0.000 2.331 20 I HA 0.335 4.505 4.170 -0.000 0.000 0.292 20 I C 0.430 176.516 176.117 -0.051 0.000 0.998 20 I CA -0.132 61.093 61.300 -0.125 0.000 1.267 20 I CB 1.078 38.977 38.000 -0.168 0.000 1.386 20 I HN 0.722 nan 8.210 nan 0.000 0.476 21 R N 3.601 124.070 120.500 -0.051 0.000 2.700 21 R HA 0.530 4.870 4.340 -0.000 0.000 0.253 21 R C -0.712 175.507 176.300 -0.135 0.000 1.091 21 R CA -0.935 55.150 56.100 -0.025 0.000 1.104 21 R CB 1.285 31.659 30.300 0.124 0.000 1.202 21 R HN 0.410 nan 8.270 nan 0.000 0.532 22 D N 0.704 120.989 120.400 -0.193 0.000 2.492 22 D HA 0.033 4.673 4.640 -0.000 0.000 0.248 22 D C 0.233 176.173 176.300 -0.599 0.000 1.101 22 D CA -0.383 53.460 54.000 -0.260 0.000 0.840 22 D CB 1.778 42.548 40.800 -0.049 0.000 1.209 22 D HN 0.625 nan 8.370 nan 0.000 0.524 23 Q N 2.853 122.186 119.800 -0.779 0.000 2.435 23 Q HA 0.205 4.545 4.340 -0.000 0.000 0.207 23 Q C 1.059 176.966 176.000 -0.156 0.000 0.956 23 Q CA 0.455 55.672 55.803 -0.977 0.000 0.917 23 Q CB 0.123 28.372 28.738 -0.815 0.000 0.997 23 Q HN 0.570 nan 8.270 nan 0.000 0.497 24 G N 1.216 110.014 108.800 -0.002 0.000 2.601 24 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.252 24 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.252 24 G C -0.331 174.539 174.900 -0.051 0.000 1.294 24 G CA -0.059 45.039 45.100 -0.002 0.000 0.912 24 G HN 0.296 nan 8.290 nan 0.000 0.574 25 S N 0.002 115.639 115.700 -0.105 0.000 3.812 25 S HA 0.457 4.927 4.470 -0.000 0.000 0.195 25 S C -0.098 174.473 174.600 -0.049 0.000 1.460 25 S CA 0.502 58.629 58.200 -0.122 0.000 1.052 25 S CB -0.617 62.493 63.200 -0.150 0.000 1.385 25 S HN 1.343 nan 8.310 nan 0.000 0.490 26 c N 0.903 119.504 118.600 0.002 0.000 2.701 26 c HA 0.679 5.249 4.570 -0.000 0.000 0.336 26 c C 0.827 174.964 174.090 0.079 0.000 1.123 26 c CA -0.698 55.663 56.329 0.053 0.000 1.326 26 c CB 0.536 43.109 42.510 0.106 0.000 1.833 26 c HN 0.606 nan 8.230 nan 0.000 0.473 27 G N 3.859 112.721 108.800 0.103 0.000 3.316 27 G HA2 0.325 4.285 3.960 -0.000 0.000 0.255 27 G HA3 0.325 4.285 3.960 -0.000 0.000 0.255 27 G C 0.745 175.783 174.900 0.230 0.000 0.880 27 G CA 0.441 45.630 45.100 0.148 0.000 1.956 27 G HN 1.294 nan 8.290 nan 0.000 0.634 28 S N -0.968 114.802 115.700 0.116 0.000 2.574 28 S HA -0.031 4.439 4.470 -0.000 0.000 0.242 28 S C 2.077 176.533 174.600 -0.241 0.000 0.982 28 S CA 0.138 58.249 58.200 -0.148 0.000 0.977 28 S CB -0.750 62.449 63.200 -0.002 0.000 0.814 28 S HN 0.777 nan 8.310 nan 0.000 0.464 29 C N 1.345 120.653 119.300 0.014 0.000 2.411 29 C HA -0.063 4.397 4.460 -0.000 0.000 0.279 29 C C 2.671 177.661 174.990 0.001 0.000 1.288 29 C CA 0.544 59.595 59.018 0.054 0.000 1.764 29 C CB -1.966 25.883 27.740 0.181 0.000 1.974 29 C HN 0.876 nan 8.230 nan 0.000 0.498 30 W N 2.324 123.644 121.300 0.033 0.000 2.342 30 W HA -0.015 4.645 4.660 0.000 0.000 0.297 30 W C 2.174 178.682 176.519 -0.017 0.000 1.213 30 W CA 1.519 58.860 57.345 -0.007 0.000 1.251 30 W CB -1.494 27.935 29.460 -0.052 0.000 1.136 30 W HN 0.492 nan 8.180 nan 0.000 0.526 31 A N 0.449 122.712 122.820 -0.929 0.000 1.930 31 A HA 0.014 4.334 4.320 -0.000 0.000 0.215 31 A C 1.873 179.087 177.584 -0.617 0.000 1.176 31 A CA 1.008 52.480 52.037 -0.942 0.000 0.632 31 A CB -1.264 16.893 19.000 -1.405 0.000 0.819 31 A HN 0.166 nan 8.150 nan 0.000 0.445 32 F N 0.588 120.254 119.950 -0.474 0.000 2.075 32 F HA -0.031 4.496 4.527 -0.000 0.000 0.297 32 F C 2.692 178.327 175.800 -0.275 0.000 1.113 32 F CA 1.429 59.214 58.000 -0.359 0.000 1.218 32 F CB -0.887 37.922 39.000 -0.319 0.000 0.984 32 F HN 0.280 nan 8.300 nan 0.000 0.472 33 G N -0.616 108.152 108.800 -0.054 0.000 2.450 33 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.220 33 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.220 33 G C 1.820 176.688 174.900 -0.053 0.000 1.130 33 G CA 0.974 46.047 45.100 -0.044 0.000 0.760 33 G HN 0.491 nan 8.290 nan 0.000 0.557 34 A N 0.624 123.354 122.820 -0.149 0.000 1.832 34 A HA 0.056 4.376 4.320 -0.000 0.000 0.214 34 A C 2.719 179.911 177.584 -0.654 0.000 1.200 34 A CA 2.756 54.549 52.037 -0.408 0.000 0.610 34 A CB -1.055 17.596 19.000 -0.582 0.000 0.842 34 A HN 0.907 nan 8.150 nan 0.000 0.444 35 V N -1.613 117.928 119.914 -0.621 0.000 2.626 35 V HA -0.207 3.913 4.120 -0.000 0.000 0.252 35 V C 1.835 177.646 176.094 -0.470 0.000 1.067 35 V CA 2.333 64.253 62.300 -0.634 0.000 1.081 35 V CB -1.155 30.303 31.823 -0.608 0.000 0.686 35 V HN 0.613 nan 8.190 nan 0.000 0.468 36 E N 1.727 121.718 120.200 -0.347 0.000 2.031 36 E HA -0.100 4.250 4.350 -0.000 0.000 0.193 36 E C 2.413 178.909 176.600 -0.172 0.000 0.994 36 E CA 1.548 57.821 56.400 -0.212 0.000 0.800 36 E CB -0.480 29.145 29.700 -0.125 0.000 0.752 36 E HN 0.697 nan 8.360 nan 0.000 0.447 37 A N 0.762 123.497 122.820 -0.143 0.000 1.969 37 A HA -0.155 4.165 4.320 -0.000 0.000 0.218 37 A C 2.127 179.628 177.584 -0.139 0.000 1.169 37 A CA 1.260 53.279 52.037 -0.031 0.000 0.635 37 A CB -0.416 18.708 19.000 0.207 0.000 0.810 37 A HN 0.131 nan 8.150 nan 0.000 0.445 38 M N -0.304 119.008 119.600 -0.480 0.000 2.132 38 M HA -0.118 4.362 4.480 -0.000 0.000 0.263 38 M C 2.397 178.478 176.300 -0.365 0.000 1.065 38 M CA 1.616 56.506 55.300 -0.683 0.000 1.122 38 M CB -0.315 31.467 32.600 -1.363 0.000 1.365 38 M HN 0.400 nan 8.290 nan 0.000 0.411 39 S N 0.699 116.204 115.700 -0.326 0.000 2.351 39 S HA -0.183 4.287 4.470 -0.000 0.000 0.220 39 S C 1.438 175.958 174.600 -0.134 0.000 1.035 39 S CA 1.639 59.708 58.200 -0.218 0.000 1.031 39 S CB -0.657 62.424 63.200 -0.198 0.000 0.928 39 S HN 0.427 nan 8.310 nan 0.000 0.433 40 D N 1.134 121.468 120.400 -0.109 0.000 2.160 40 D HA -0.153 4.487 4.640 -0.000 0.000 0.189 40 D C 2.148 178.388 176.300 -0.101 0.000 1.003 40 D CA 1.385 55.340 54.000 -0.075 0.000 0.846 40 D CB -0.342 40.434 40.800 -0.040 0.000 0.949 40 D HN 0.337 nan 8.370 nan 0.000 0.446 41 R N -0.049 120.405 120.500 -0.076 0.000 2.092 41 R HA 0.030 4.370 4.340 -0.000 0.000 0.231 41 R C 2.648 178.961 176.300 0.022 0.000 1.119 41 R CA 0.482 56.558 56.100 -0.040 0.000 0.970 41 R CB -0.251 30.091 30.300 0.070 0.000 0.864 41 R HN 0.265 nan 8.270 nan 0.000 0.440 42 I N 0.114 120.705 120.570 0.035 0.000 2.151 42 I HA -0.422 3.748 4.170 -0.000 0.000 0.243 42 I C 2.751 178.906 176.117 0.065 0.000 1.080 42 I CA 1.148 62.496 61.300 0.080 0.000 1.339 42 I CB -0.458 37.553 38.000 0.019 0.000 1.039 42 I HN 0.344 nan 8.210 nan 0.000 0.409 43 c N 1.261 119.860 118.600 -0.003 0.000 2.429 43 c HA -0.131 4.439 4.570 -0.000 0.000 0.277 43 c C 2.739 176.810 174.090 -0.032 0.000 1.262 43 c CA 0.768 57.093 56.329 -0.007 0.000 1.733 43 c CB -0.876 41.624 42.510 -0.017 0.000 2.010 43 c HN 0.402 nan 8.230 nan 0.000 0.483 44 I N -0.064 120.425 120.570 -0.135 0.000 2.394 44 I HA -0.158 4.012 4.170 -0.000 0.000 0.251 44 I C 2.421 178.493 176.117 -0.075 0.000 1.136 44 I CA 1.985 63.114 61.300 -0.286 0.000 1.425 44 I CB -0.621 36.925 38.000 -0.757 0.000 1.079 44 I HN 0.523 nan 8.210 nan 0.000 0.425 45 H N 0.746 119.765 119.070 -0.085 0.000 2.403 45 H HA -0.109 4.447 4.556 0.000 0.000 0.298 45 H C 2.234 177.565 175.328 0.005 0.000 1.059 45 H CA 1.879 57.916 56.048 -0.017 0.000 1.363 45 H CB 0.069 29.847 29.762 0.027 0.000 1.410 45 H HN 0.299 nan 8.280 nan 0.000 0.528 46 T N -2.679 111.900 114.554 0.042 0.000 3.148 46 T HA 0.037 4.387 4.350 -0.000 0.000 0.253 46 T C 0.526 175.219 174.700 -0.013 0.000 1.134 46 T CA 0.468 62.559 62.100 -0.016 0.000 1.051 46 T CB -0.503 68.399 68.868 0.057 0.000 0.959 46 T HN 0.600 nan 8.240 nan 0.000 0.525 47 N N 0.515 119.218 118.700 0.004 0.000 2.741 47 N HA -0.153 4.587 4.740 -0.000 0.000 0.250 47 N C 0.955 176.495 175.510 0.051 0.000 1.115 47 N CA 0.817 53.891 53.050 0.040 0.000 0.724 47 N CB -1.478 37.027 38.487 0.031 0.000 1.090 47 N HN 0.814 nan 8.380 nan 0.000 0.558 48 G N -1.324 107.504 108.800 0.046 0.000 2.259 48 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.217 48 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.217 48 G C 0.910 175.832 174.900 0.038 0.000 1.001 48 G CA 0.500 45.629 45.100 0.047 0.000 0.627 48 G HN 0.381 nan 8.290 nan 0.000 0.501 49 R N 0.281 120.801 120.500 0.035 0.000 2.081 49 R HA 0.205 4.545 4.340 -0.000 0.000 0.235 49 R C 1.151 177.477 176.300 0.043 0.000 1.131 49 R CA 1.703 57.824 56.100 0.035 0.000 0.960 49 R CB -0.146 30.171 30.300 0.029 0.000 0.856 49 R HN 0.379 nan 8.270 nan 0.000 0.436 50 V N 1.711 121.655 119.914 0.050 0.000 2.333 50 V HA 0.226 4.346 4.120 -0.000 0.000 0.274 50 V C -0.646 175.462 176.094 0.024 0.000 1.028 50 V CA -0.713 61.620 62.300 0.055 0.000 0.851 50 V CB 1.198 33.075 31.823 0.088 0.000 1.000 50 V HN 0.228 nan 8.190 nan 0.000 0.456 51 N N 4.724 123.432 118.700 0.013 0.000 2.790 51 N HA 0.383 5.122 4.740 -0.000 0.000 0.256 51 N C -0.936 174.560 175.510 -0.023 0.000 1.409 51 N CA -0.323 52.724 53.050 -0.004 0.000 0.799 51 N CB 1.428 39.924 38.487 0.016 0.000 1.170 51 N HN 0.542 nan 8.380 nan 0.000 0.507 52 V N -1.036 118.831 119.914 -0.079 0.000 2.815 52 V HA 0.655 4.775 4.120 -0.000 0.000 0.314 52 V C 0.148 176.158 176.094 -0.140 0.000 1.064 52 V CA -0.907 61.325 62.300 -0.114 0.000 0.952 52 V CB 1.807 33.494 31.823 -0.226 0.000 1.020 52 V HN 0.307 nan 8.190 nan 0.000 0.439 53 E N 2.190 122.319 120.200 -0.118 0.000 2.105 53 E HA 0.409 4.759 4.350 -0.000 0.000 0.285 53 E C -0.681 175.805 176.600 -0.190 0.000 1.055 53 E CA -0.456 55.859 56.400 -0.140 0.000 0.843 53 E CB 1.703 31.343 29.700 -0.100 0.000 1.067 53 E HN 0.663 nan 8.360 nan 0.000 0.398 54 V N 3.209 122.973 119.914 -0.250 0.000 2.585 54 V HA -0.055 4.065 4.120 -0.000 0.000 0.296 54 V C 0.621 176.543 176.094 -0.287 0.000 1.035 54 V CA 0.078 62.207 62.300 -0.284 0.000 1.084 54 V CB 1.400 32.997 31.823 -0.376 0.000 0.953 54 V HN 0.585 nan 8.190 nan 0.000 0.483 55 S N 4.021 119.583 115.700 -0.231 0.000 2.488 55 S HA 0.329 4.799 4.470 -0.000 0.000 0.278 55 S C 1.209 175.628 174.600 -0.303 0.000 1.259 55 S CA -0.119 57.951 58.200 -0.216 0.000 1.061 55 S CB 0.968 64.094 63.200 -0.124 0.000 0.910 55 S HN 0.956 nan 8.310 nan 0.000 0.491 56 A N 4.337 126.896 122.820 -0.435 0.000 2.066 56 A HA 0.042 4.362 4.320 -0.000 0.000 0.218 56 A C 1.909 179.349 177.584 -0.240 0.000 1.157 56 A CA 1.348 53.008 52.037 -0.628 0.000 0.670 56 A CB -0.573 17.570 19.000 -1.429 0.000 0.804 56 A HN 0.856 nan 8.150 nan 0.000 0.453 57 E N 0.603 120.801 120.200 -0.004 0.000 2.051 57 E HA -0.211 4.138 4.350 -0.000 0.000 0.192 57 E C 1.647 178.258 176.600 0.019 0.000 0.991 57 E CA 1.603 58.054 56.400 0.085 0.000 0.799 57 E CB -0.248 29.511 29.700 0.098 0.000 0.748 57 E HN 0.485 nan 8.360 nan 0.000 0.449 58 D N -0.742 119.664 120.400 0.010 0.000 2.117 58 D HA -0.152 4.488 4.640 -0.000 0.000 0.197 58 D C 1.893 178.225 176.300 0.053 0.000 0.987 58 D CA 0.867 54.918 54.000 0.085 0.000 0.829 58 D CB -0.200 40.649 40.800 0.083 0.000 0.961 58 D HN 0.252 nan 8.370 nan 0.000 0.460 59 L N 0.096 121.287 121.223 -0.052 0.000 2.056 59 L HA -0.010 4.330 4.340 -0.000 0.000 0.207 59 L C 2.192 178.990 176.870 -0.119 0.000 1.078 59 L CA 1.253 56.019 54.840 -0.123 0.000 0.749 59 L CB -0.888 41.038 42.059 -0.222 0.000 0.901 59 L HN 0.146 nan 8.230 nan 0.000 0.433 60 L N -0.810 120.325 121.223 -0.148 0.000 2.046 60 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 60 L C 2.434 179.351 176.870 0.080 0.000 1.077 60 L CA 2.631 57.450 54.840 -0.036 0.000 0.747 60 L CB -1.078 40.951 42.059 -0.051 0.000 0.896 60 L HN 0.613 nan 8.230 nan 0.000 0.432 61 T N -4.969 109.602 114.554 0.029 0.000 2.983 61 T HA -0.082 4.268 4.350 -0.000 0.000 0.250 61 T C 1.861 176.569 174.700 0.014 0.000 1.037 61 T CA 0.934 63.053 62.100 0.031 0.000 1.142 61 T CB -1.221 67.660 68.868 0.023 0.000 0.876 61 T HN 0.374 nan 8.240 nan 0.000 0.455 62 c N 0.989 119.593 118.600 0.008 0.000 2.563 62 c HA 0.307 4.877 4.570 -0.000 0.000 0.268 62 c C 3.055 177.041 174.090 -0.174 0.000 1.365 62 c CA -0.527 55.817 56.329 0.025 0.000 1.754 62 c CB -1.733 40.908 42.510 0.218 0.000 1.932 62 c HN 0.806 nan 8.230 nan 0.000 0.536 63 c N 0.793 119.098 118.600 -0.492 0.000 2.446 63 c HA 0.346 4.916 4.570 -0.000 0.000 0.277 63 c C 1.908 175.803 174.090 -0.325 0.000 1.275 63 c CA 1.706 57.442 56.329 -0.989 0.000 1.727 63 c CB -1.540 40.541 42.510 -0.716 0.000 2.010 63 c HN 0.790 nan 8.230 nan 0.000 0.486 64 G N 0.185 108.895 108.800 -0.150 0.000 2.525 64 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.248 64 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.248 64 G C 0.465 175.331 174.900 -0.058 0.000 1.238 64 G CA 0.190 45.256 45.100 -0.056 0.000 0.926 64 G HN 0.492 nan 8.290 nan 0.000 0.574 65 I N 1.849 122.408 120.570 -0.019 0.000 2.208 65 I HA -0.217 3.953 4.170 -0.000 0.000 0.245 65 I C 3.046 179.155 176.117 -0.012 0.000 1.097 65 I CA 2.500 63.791 61.300 -0.014 0.000 1.363 65 I CB -0.265 37.738 38.000 0.004 0.000 1.051 65 I HN 0.720 nan 8.210 nan 0.000 0.413 66 Q N 0.243 120.046 119.800 0.005 0.000 2.364 66 Q HA -0.197 4.143 4.340 -0.000 0.000 0.207 66 Q C 2.108 178.119 176.000 0.017 0.000 0.970 66 Q CA 1.589 57.405 55.803 0.021 0.000 0.888 66 Q CB -0.393 28.382 28.738 0.062 0.000 0.951 66 Q HN 0.534 nan 8.270 nan 0.000 0.469 67 c N 0.162 118.713 118.600 -0.081 0.000 2.563 67 c HA 0.420 4.990 4.570 -0.000 0.000 0.268 67 c C 1.468 175.281 174.090 -0.462 0.000 1.365 67 c CA 0.523 56.688 56.329 -0.272 0.000 1.754 67 c CB -0.681 41.580 42.510 -0.416 0.000 1.932 67 c HN 0.892 nan 8.230 nan 0.000 0.536 68 G N 0.471 109.133 108.800 -0.229 0.000 2.395 68 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.201 68 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.201 68 G C -1.049 173.711 174.900 -0.234 0.000 1.206 68 G CA 0.260 45.203 45.100 -0.260 0.000 1.210 68 G HN 0.159 nan 8.290 nan 0.000 0.557 69 D N 0.975 121.215 120.400 -0.266 0.000 2.886 69 D HA 0.551 5.191 4.640 -0.000 0.000 0.355 69 D C 1.382 177.668 176.300 -0.024 0.000 1.274 69 D CA 1.564 55.498 54.000 -0.110 0.000 0.836 69 D CB -0.141 40.617 40.800 -0.070 0.000 1.109 69 D HN 1.636 nan 8.370 nan 0.000 0.488 70 G N 0.679 109.513 108.800 0.057 0.000 2.702 70 G HA2 -0.443 3.517 3.960 -0.000 0.000 0.342 70 G HA3 -0.443 3.517 3.960 -0.000 0.000 0.342 70 G C 1.537 176.647 174.900 0.350 0.000 1.258 70 G CA 0.653 45.934 45.100 0.303 0.000 0.990 70 G HN 0.508 nan 8.290 nan 0.000 0.548 71 c N 1.346 120.065 118.600 0.199 0.000 2.511 71 c HA 0.180 4.750 4.570 -0.000 0.000 0.277 71 c C 2.783 176.947 174.090 0.124 0.000 1.451 71 c CA 1.024 57.452 56.329 0.165 0.000 1.735 71 c CB -1.989 40.575 42.510 0.090 0.000 1.704 71 c HN 0.600 nan 8.230 nan 0.000 0.571 72 N N -0.325 118.431 118.700 0.092 0.000 2.405 72 N HA 0.359 5.099 4.740 -0.000 0.000 0.175 72 N C 0.644 176.162 175.510 0.013 0.000 1.051 72 N CA 0.777 53.847 53.050 0.034 0.000 0.899 72 N CB 0.560 39.045 38.487 -0.003 0.000 1.000 72 N HN 0.787 nan 8.380 nan 0.000 0.451 73 G N -2.051 106.765 108.800 0.026 0.000 2.333 73 G HA2 0.444 4.404 3.960 -0.000 0.000 0.330 73 G HA3 0.444 4.404 3.960 -0.000 0.000 0.330 73 G C -0.608 173.959 174.900 -0.555 0.000 1.465 73 G CA -0.330 44.716 45.100 -0.090 0.000 0.996 73 G HN 0.641 nan 8.290 nan 0.000 0.655 74 G N -1.511 106.700 108.800 -0.982 0.000 2.548 74 G HA2 0.708 4.668 3.960 -0.000 0.000 0.301 74 G HA3 0.708 4.668 3.960 -0.000 0.000 0.301 74 G C -2.155 171.962 174.900 -1.306 0.000 1.349 74 G CA -0.661 43.382 45.100 -1.763 0.000 0.792 74 G HN 0.994 nan 8.290 nan 0.000 0.481 75 Y N 0.067 120.042 120.300 -0.541 0.000 2.328 75 Y HA 0.452 5.002 4.550 -0.000 0.000 0.336 75 Y C -1.674 174.239 175.900 0.022 0.000 0.960 75 Y CA -2.236 55.765 58.100 -0.166 0.000 1.134 75 Y CB 2.374 40.746 38.460 -0.146 0.000 1.166 75 Y HN 0.253 nan 8.280 nan 0.000 0.464 76 P HA -0.192 nan 4.420 nan 0.000 0.215 76 P C 1.566 179.115 177.300 0.414 0.000 1.153 76 P CA 2.302 65.617 63.100 0.360 0.000 0.853 76 P CB 0.288 32.161 31.700 0.288 0.000 0.788 77 S N -1.290 114.583 115.700 0.288 0.000 2.423 77 S HA -0.054 4.416 4.470 -0.000 0.000 0.231 77 S C 2.269 177.037 174.600 0.280 0.000 1.014 77 S CA 1.213 59.571 58.200 0.263 0.000 0.965 77 S CB -1.796 61.482 63.200 0.130 0.000 0.785 77 S HN 0.184 nan 8.310 nan 0.000 0.495 78 G N 1.627 110.569 108.800 0.238 0.000 2.422 78 G HA2 0.058 4.018 3.960 -0.000 0.000 0.218 78 G HA3 0.058 4.018 3.960 -0.000 0.000 0.218 78 G C 1.661 176.726 174.900 0.275 0.000 1.146 78 G CA 0.749 45.973 45.100 0.207 0.000 0.769 78 G HN 0.756 nan 8.290 nan 0.000 0.547 79 A N 0.282 123.285 122.820 0.305 0.000 1.883 79 A HA -0.085 4.235 4.320 -0.000 0.000 0.217 79 A C 2.188 179.915 177.584 0.238 0.000 1.186 79 A CA 1.612 53.806 52.037 0.261 0.000 0.624 79 A CB -0.701 18.414 19.000 0.192 0.000 0.822 79 A HN 0.502 nan 8.150 nan 0.000 0.444 80 W N 0.042 121.466 121.300 0.206 0.000 2.436 80 W HA -0.028 4.632 4.660 -0.000 0.000 0.284 80 W C 2.144 178.839 176.519 0.293 0.000 1.225 80 W CA 0.930 58.419 57.345 0.239 0.000 1.271 80 W CB -0.356 29.176 29.460 0.119 0.000 1.114 80 W HN 0.303 nan 8.180 nan 0.000 0.559 81 N N -0.029 118.927 118.700 0.428 0.000 2.084 81 N HA -0.216 4.524 4.740 -0.000 0.000 0.190 81 N C 1.541 177.240 175.510 0.315 0.000 1.030 81 N CA 1.505 54.738 53.050 0.306 0.000 0.849 81 N CB -1.142 37.486 38.487 0.234 0.000 1.012 81 N HN 0.143 nan 8.380 nan 0.000 0.423 82 F N -0.209 119.854 119.950 0.188 0.000 2.186 82 F HA -0.136 4.391 4.527 -0.000 0.000 0.299 82 F C 2.150 178.065 175.800 0.193 0.000 1.090 82 F CA 0.976 59.072 58.000 0.160 0.000 1.307 82 F CB -0.325 38.761 39.000 0.143 0.000 1.019 82 F HN 0.121 nan 8.300 nan 0.000 0.489 83 W N 1.804 123.161 121.300 0.096 0.000 2.350 83 W HA -0.218 4.442 4.660 -0.000 0.000 0.289 83 W C 2.505 178.994 176.519 -0.051 0.000 1.215 83 W CA 2.920 60.225 57.345 -0.066 0.000 1.236 83 W CB -0.875 28.531 29.460 -0.090 0.000 1.130 83 W HN 0.168 nan 8.180 nan 0.000 0.541 84 T N -2.336 112.233 114.554 0.026 0.000 3.054 84 T HA 0.095 4.445 4.350 -0.000 0.000 0.259 84 T C 1.776 176.460 174.700 -0.026 0.000 1.092 84 T CA 0.478 62.500 62.100 -0.130 0.000 1.121 84 T CB -0.062 68.770 68.868 -0.060 0.000 0.912 84 T HN -0.049 nan 8.240 nan 0.000 0.489 85 R N 1.474 121.958 120.500 -0.026 0.000 2.087 85 R HA 0.323 4.663 4.340 -0.000 0.000 0.216 85 R C 2.096 178.379 176.300 -0.028 0.000 1.114 85 R CA 0.824 56.908 56.100 -0.027 0.000 1.002 85 R CB -0.197 30.093 30.300 -0.017 0.000 0.903 85 R HN 0.391 nan 8.270 nan 0.000 0.445 86 K N -0.229 120.005 120.400 -0.276 0.000 2.370 86 K HA 0.235 4.555 4.320 -0.000 0.000 0.194 86 K C 0.693 177.020 176.600 -0.455 0.000 1.070 86 K CA 0.667 56.748 56.287 -0.343 0.000 0.998 86 K CB 0.902 32.898 32.500 -0.840 0.000 0.911 86 K HN 0.285 nan 8.250 nan 0.000 0.533 87 G N 1.846 110.304 108.800 -0.570 0.000 2.829 87 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.628 87 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.628 87 G C -0.927 173.784 174.900 -0.316 0.000 1.412 87 G CA -0.784 43.883 45.100 -0.722 0.000 0.864 87 G HN 0.113 nan 8.290 nan 0.000 0.544 88 L N -0.274 120.877 121.223 -0.120 0.000 2.455 88 L HA 0.640 4.980 4.340 -0.000 0.000 0.264 88 L C 0.925 177.758 176.870 -0.062 0.000 0.968 88 L CA -1.274 53.538 54.840 -0.047 0.000 0.827 88 L CB 2.046 44.107 42.059 0.002 0.000 1.317 88 L HN 1.064 nan 8.230 nan 0.000 0.407 89 V N -0.232 119.593 119.914 -0.148 0.000 3.264 89 V HA 0.534 4.654 4.120 -0.000 0.000 0.304 89 V C 0.671 176.749 176.094 -0.026 0.000 1.086 89 V CA -0.413 61.819 62.300 -0.114 0.000 1.090 89 V CB 1.444 33.097 31.823 -0.283 0.000 1.112 89 V HN 0.911 nan 8.190 nan 0.000 0.472 90 S N 0.816 116.523 115.700 0.012 0.000 2.600 90 S HA 0.698 5.168 4.470 -0.000 0.000 0.265 90 S C 0.258 174.764 174.600 -0.158 0.000 1.325 90 S CA 0.070 58.224 58.200 -0.076 0.000 1.002 90 S CB 0.773 63.966 63.200 -0.012 0.000 0.921 90 S HN 2.472 nan 8.310 nan 0.000 0.554 91 G N 0.238 108.950 108.800 -0.147 0.000 1.984 91 G HA2 0.519 4.479 3.960 -0.000 0.000 0.313 91 G HA3 0.519 4.479 3.960 -0.000 0.000 0.313 91 G C -0.122 174.720 174.900 -0.097 0.000 1.632 91 G CA -0.359 44.662 45.100 -0.132 0.000 0.963 91 G HN 0.994 nan 8.290 nan 0.000 0.595 92 G N -0.091 108.667 108.800 -0.071 0.000 2.516 92 G HA2 0.708 4.668 3.960 -0.000 0.000 0.276 92 G HA3 0.708 4.668 3.960 -0.000 0.000 0.276 92 G C 0.821 175.724 174.900 0.006 0.000 1.390 92 G CA 0.205 45.283 45.100 -0.038 0.000 1.050 92 G HN 1.801 nan 8.290 nan 0.000 0.519 93 V N -2.524 117.410 119.914 0.033 0.000 3.003 93 V HA 0.362 4.481 4.120 -0.000 0.000 0.305 93 V C 0.532 176.711 176.094 0.142 0.000 1.078 93 V CA -1.349 61.017 62.300 0.111 0.000 1.083 93 V CB 0.404 32.291 31.823 0.106 0.000 1.039 93 V HN 0.599 nan 8.190 nan 0.000 0.481 94 Y N 3.541 123.899 120.300 0.096 0.000 3.121 94 Y HA -0.148 4.402 4.550 -0.000 0.000 0.357 94 Y C 1.468 177.334 175.900 -0.057 0.000 1.250 94 Y CA 2.147 60.270 58.100 0.038 0.000 1.594 94 Y CB -0.541 37.965 38.460 0.077 0.000 1.145 94 Y HN 1.208 nan 8.280 nan 0.000 0.604 95 N N 0.753 119.071 118.700 -0.637 0.000 2.690 95 N HA -0.315 4.425 4.740 -0.000 0.000 0.249 95 N C 0.999 176.272 175.510 -0.395 0.000 1.125 95 N CA 1.518 54.207 53.050 -0.602 0.000 0.794 95 N CB -1.185 37.105 38.487 -0.329 0.000 1.152 95 N HN 0.632 nan 8.380 nan 0.000 0.571 96 S N -1.512 114.027 115.700 -0.269 0.000 2.489 96 S HA -0.094 4.376 4.470 -0.000 0.000 0.228 96 S C 0.552 175.133 174.600 -0.031 0.000 0.995 96 S CA 0.751 58.901 58.200 -0.083 0.000 0.934 96 S CB -0.392 62.794 63.200 -0.023 0.000 0.771 96 S HN 0.515 nan 8.310 nan 0.000 0.522 97 H N 0.060 119.117 119.070 -0.023 0.000 2.529 97 H HA -0.159 4.397 4.556 -0.000 0.000 0.319 97 H C -0.352 174.988 175.328 0.021 0.000 1.072 97 H CA 1.019 57.062 56.048 -0.008 0.000 1.126 97 H CB -1.766 27.995 29.762 -0.001 0.000 1.474 97 H HN 0.496 nan 8.280 nan 0.000 0.406 98 I N -0.077 120.519 120.570 0.043 0.000 2.441 98 I HA 0.515 4.685 4.170 -0.000 0.000 0.295 98 I C 0.919 177.021 176.117 -0.024 0.000 0.994 98 I CA 1.336 62.670 61.300 0.056 0.000 1.144 98 I CB 1.600 39.627 38.000 0.046 0.000 1.314 98 I HN 0.511 nan 8.210 nan 0.000 0.445 99 G N 4.879 113.679 108.800 -0.001 0.000 2.855 99 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.352 99 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.352 99 G C 0.760 175.013 174.900 -1.079 0.000 1.415 99 G CA -0.239 44.652 45.100 -0.349 0.000 0.871 99 G HN 1.087 nan 8.290 nan 0.000 0.543 100 c N -1.268 116.517 118.600 -1.358 0.000 2.413 100 c HA 0.211 4.781 4.570 -0.000 0.000 0.277 100 c C 1.435 175.298 174.090 -0.379 0.000 1.228 100 c CA 1.966 57.694 56.329 -1.002 0.000 1.731 100 c CB -0.929 41.325 42.510 -0.426 0.000 2.042 100 c HN 1.210 nan 8.230 nan 0.000 0.468 101 L N 1.912 122.993 121.223 -0.236 0.000 2.481 101 L HA 0.551 4.891 4.340 -0.000 0.000 0.255 101 L C -2.525 174.307 176.870 -0.063 0.000 1.192 101 L CA -2.166 52.622 54.840 -0.088 0.000 0.924 101 L CB 1.012 43.072 42.059 0.001 0.000 1.179 101 L HN 0.062 nan 8.230 nan 0.000 0.491 102 P HA 0.050 nan 4.420 nan 0.000 0.272 102 P C -1.018 176.326 177.300 0.073 0.000 1.240 102 P CA -0.070 63.014 63.100 -0.027 0.000 0.791 102 P CB 0.305 31.945 31.700 -0.101 0.000 0.978 103 Y N 1.159 121.452 120.300 -0.012 0.000 2.620 103 Y HA 0.047 4.597 4.550 0.000 0.000 0.330 103 Y C 1.691 177.691 175.900 0.167 0.000 1.186 103 Y CA 1.084 59.228 58.100 0.073 0.000 1.467 103 Y CB 0.184 38.730 38.460 0.145 0.000 1.262 103 Y HN 0.372 nan 8.280 nan 0.000 0.550 104 T N 2.517 116.918 114.554 -0.255 0.000 3.069 104 T HA 0.329 4.679 4.350 -0.000 0.000 0.252 104 T C 0.230 174.896 174.700 -0.058 0.000 1.053 104 T CA 0.012 62.065 62.100 -0.078 0.000 0.964 104 T CB -0.352 68.441 68.868 -0.125 0.000 1.005 104 T HN 0.404 nan 8.240 nan 0.000 0.532 105 I N 4.067 124.364 120.570 -0.456 0.000 2.330 105 I HA 0.383 4.553 4.170 -0.000 0.000 0.289 105 I C -2.329 173.608 176.117 -0.299 0.000 1.001 105 I CA -2.860 58.239 61.300 -0.336 0.000 1.193 105 I CB 1.786 39.556 38.000 -0.384 0.000 1.345 105 I HN -0.014 nan 8.210 nan 0.000 0.461 106 P HA 0.231 nan 4.420 nan 0.000 0.274 106 P C -2.608 174.446 177.300 -0.409 0.000 1.237 106 P CA -1.403 61.123 63.100 -0.957 0.000 0.793 106 P CB -0.127 31.109 31.700 -0.773 0.000 0.977 107 P HA 0.126 nan 4.420 nan 0.000 0.272 107 P C -0.410 176.791 177.300 -0.165 0.000 1.230 107 P CA 0.022 63.032 63.100 -0.151 0.000 0.788 107 P CB 0.425 32.083 31.700 -0.070 0.000 0.949 108 c N -1.189 117.305 118.600 -0.177 0.000 3.321 108 c HA 0.495 5.065 4.570 -0.000 0.000 0.329 108 c C -0.645 173.251 174.090 -0.324 0.000 1.394 108 c CA -0.933 55.238 56.329 -0.264 0.000 1.291 108 c CB 1.403 43.701 42.510 -0.353 0.000 1.606 108 c HN 0.444 nan 8.230 nan 0.000 0.463 109 E N 1.167 121.184 120.200 -0.304 0.000 2.129 109 E HA 0.207 4.557 4.350 -0.000 0.000 0.283 109 E C -0.350 175.995 176.600 -0.425 0.000 1.080 109 E CA 0.154 56.414 56.400 -0.232 0.000 0.867 109 E CB 0.243 29.862 29.700 -0.135 0.000 1.056 109 E HN 0.660 nan 8.360 nan 0.000 0.404 110 H N 4.193 123.100 119.070 -0.272 0.000 2.914 110 H HA 0.078 4.634 4.556 -0.000 0.000 0.264 110 H C -0.001 175.154 175.328 -0.289 0.000 1.433 110 H CA -0.205 55.500 56.048 -0.571 0.000 1.342 110 H CB -0.194 29.073 29.762 -0.825 0.000 1.582 110 H HN 0.560 nan 8.280 nan 0.000 0.525 111 H N -0.470 118.549 119.070 -0.086 0.000 2.839 111 H HA -0.145 4.411 4.556 -0.000 0.000 0.298 111 H C -0.082 175.306 175.328 0.100 0.000 1.224 111 H CA 0.772 56.828 56.048 0.014 0.000 1.144 111 H CB -2.104 27.696 29.762 0.063 0.000 1.372 111 H HN 0.366 nan 8.280 nan 0.000 0.408 112 V N -2.342 117.644 119.914 0.120 0.000 3.160 112 V HA 0.484 4.604 4.120 -0.000 0.000 0.310 112 V C 0.601 176.716 176.094 0.036 0.000 1.181 112 V CA -1.194 61.166 62.300 0.101 0.000 1.047 112 V CB 2.532 34.436 31.823 0.136 0.000 1.068 112 V HN 0.179 nan 8.190 nan 0.000 0.441 113 N N 1.025 119.741 118.700 0.028 0.000 3.091 113 N HA 0.624 5.364 4.740 -0.000 0.000 0.255 113 N C -0.120 175.394 175.510 0.007 0.000 1.204 113 N CA 0.488 53.543 53.050 0.009 0.000 0.990 113 N CB 0.565 39.056 38.487 0.007 0.000 1.260 113 N HN 1.169 nan 8.380 nan 0.000 0.502 114 G N -0.127 108.674 108.800 0.003 0.000 3.251 114 G HA2 0.617 4.577 3.960 -0.000 0.000 0.248 114 G HA3 0.617 4.577 3.960 -0.000 0.000 0.248 114 G C 0.280 175.176 174.900 -0.007 0.000 1.320 114 G CA -0.121 44.982 45.100 0.005 0.000 0.982 114 G HN 0.371 nan 8.290 nan 0.000 0.575 115 A N -0.769 122.049 122.820 -0.004 0.000 1.935 115 A HA 0.252 4.572 4.320 -0.000 0.000 0.214 115 A C 1.516 179.088 177.584 -0.020 0.000 1.178 115 A CA 0.339 52.371 52.037 -0.009 0.000 0.640 115 A CB -0.261 18.739 19.000 -0.000 0.000 0.825 115 A HN 0.561 nan 8.150 nan 0.000 0.447 116 R N 0.837 121.322 120.500 -0.025 0.000 2.734 116 R HA 0.241 4.581 4.340 -0.000 0.000 0.266 116 R C -2.368 173.889 176.300 -0.072 0.000 1.044 116 R CA -1.505 54.567 56.100 -0.047 0.000 1.128 116 R CB -0.612 29.655 30.300 -0.055 0.000 1.010 116 R HN 0.217 nan 8.270 nan 0.000 0.461 117 P HA 0.002 nan 4.420 nan 0.000 0.269 117 P C -2.423 174.790 177.300 -0.146 0.000 1.211 117 P CA -0.993 62.045 63.100 -0.103 0.000 0.781 117 P CB -0.325 31.312 31.700 -0.105 0.000 0.877 118 P HA 0.068 nan 4.420 nan 0.000 0.275 118 P C -0.387 176.751 177.300 -0.271 0.000 1.228 118 P CA -0.214 62.759 63.100 -0.212 0.000 0.786 118 P CB 0.304 31.903 31.700 -0.169 0.000 0.927 119 c N 2.484 120.839 118.600 -0.408 0.000 2.648 119 c HA 0.150 4.720 4.570 -0.000 0.000 0.419 119 c C 1.923 175.827 174.090 -0.309 0.000 1.352 119 c CA 0.228 56.301 56.329 -0.426 0.000 1.816 119 c CB -1.013 41.090 42.510 -0.680 0.000 2.598 119 c HN 0.628 nan 8.230 nan 0.000 0.598 120 T N 0.161 114.581 114.554 -0.223 0.000 3.206 120 T HA 0.381 4.731 4.350 -0.000 0.000 0.253 120 T C 1.430 176.046 174.700 -0.140 0.000 1.042 120 T CA 0.317 62.321 62.100 -0.159 0.000 0.931 120 T CB -0.218 68.579 68.868 -0.120 0.000 1.029 120 T HN 1.257 nan 8.240 nan 0.000 0.564 121 G N 2.469 111.165 108.800 -0.174 0.000 2.699 121 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.351 121 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.351 121 G C 0.994 175.844 174.900 -0.083 0.000 1.191 121 G CA 2.911 47.936 45.100 -0.125 0.000 0.953 121 G HN 1.410 nan 8.290 nan 0.000 0.557 122 E N -1.613 118.552 120.200 -0.058 0.000 3.383 122 E HA 0.161 4.511 4.350 -0.000 0.000 0.447 122 E C 2.065 178.649 176.600 -0.026 0.000 1.596 122 E CA 2.995 59.371 56.400 -0.039 0.000 1.229 122 E CB -1.726 27.946 29.700 -0.047 0.000 1.375 122 E HN 3.200 nan 8.360 nan 0.000 0.443 123 G N 1.680 110.460 108.800 -0.033 0.000 3.413 123 G HA2 0.335 4.295 3.960 -0.000 0.000 0.556 123 G HA3 0.335 4.295 3.960 -0.000 0.000 0.556 123 G C -0.389 174.507 174.900 -0.007 0.000 0.870 123 G CA 1.007 46.094 45.100 -0.022 0.000 0.729 123 G HN 1.937 nan 8.290 nan 0.000 0.428 124 D N 1.543 121.935 120.400 -0.013 0.000 2.256 124 D HA 0.528 5.168 4.640 -0.000 0.000 0.250 124 D C 0.747 177.046 176.300 -0.001 0.000 1.093 124 D CA -0.408 53.589 54.000 -0.005 0.000 0.882 124 D CB 0.903 41.697 40.800 -0.011 0.000 1.185 124 D HN 0.342 nan 8.370 nan 0.000 0.437 125 T N 3.423 117.986 114.554 0.016 0.000 2.902 125 T HA 0.212 4.562 4.350 -0.000 0.000 0.301 125 T C -1.943 172.758 174.700 0.002 0.000 1.012 125 T CA -0.640 61.474 62.100 0.025 0.000 1.151 125 T CB 0.204 69.101 68.868 0.047 0.000 0.946 125 T HN 0.367 nan 8.240 nan 0.000 0.542 126 P HA 0.147 nan 4.420 nan 0.000 0.269 126 P C -0.029 177.266 177.300 -0.007 0.000 1.217 126 P CA -0.570 62.518 63.100 -0.021 0.000 0.783 126 P CB 0.475 32.148 31.700 -0.045 0.000 0.898 127 K N 0.506 120.899 120.400 -0.012 0.000 2.138 127 K HA 0.292 4.612 4.320 -0.000 0.000 0.251 127 K C -0.528 176.067 176.600 -0.010 0.000 1.015 127 K CA -0.708 55.574 56.287 -0.009 0.000 0.917 127 K CB 0.311 32.803 32.500 -0.013 0.000 1.021 127 K HN 0.405 nan 8.250 nan 0.000 0.485 128 c N 3.164 121.759 118.600 -0.008 0.000 2.281 128 c HA 0.370 4.940 4.570 -0.000 0.000 0.336 128 c C -0.934 173.125 174.090 -0.051 0.000 1.217 128 c CA -0.547 55.776 56.329 -0.010 0.000 1.730 128 c CB -1.805 40.712 42.510 0.012 0.000 2.338 128 c HN 0.887 nan 8.230 nan 0.000 0.521 129 N N 3.766 122.424 118.700 -0.071 0.000 2.469 129 N HA 0.311 5.051 4.740 -0.000 0.000 0.253 129 N C -0.556 174.772 175.510 -0.304 0.000 0.970 129 N CA -0.252 52.721 53.050 -0.128 0.000 0.940 129 N CB 0.984 39.427 38.487 -0.073 0.000 1.128 129 N HN 0.563 nan 8.380 nan 0.000 0.503 130 K N 2.658 122.795 120.400 -0.438 0.000 3.006 130 K HA 0.275 4.595 4.320 -0.000 0.000 0.265 130 K C -0.688 175.458 176.600 -0.756 0.000 1.279 130 K CA 0.496 56.179 56.287 -1.007 0.000 1.229 130 K CB -0.118 31.996 32.500 -0.643 0.000 1.555 130 K HN 0.473 nan 8.250 nan 0.000 0.300 131 M N 0.033 119.375 119.600 -0.429 0.000 2.307 131 M HA 0.170 4.650 4.480 -0.000 0.000 0.279 131 M C -0.886 175.481 176.300 0.113 0.000 1.080 131 M CA -0.681 54.595 55.300 -0.039 0.000 0.964 131 M CB 1.579 34.152 32.600 -0.045 0.000 1.825 131 M HN 0.159 nan 8.290 nan 0.000 0.489 132 c N 0.975 119.697 118.600 0.204 0.000 2.705 132 c HA 0.149 4.719 4.570 -0.000 0.000 0.348 132 c C 1.074 175.226 174.090 0.103 0.000 1.386 132 c CA -0.263 56.161 56.329 0.158 0.000 2.361 132 c CB 0.044 42.693 42.510 0.232 0.000 2.486 132 c HN 0.784 nan 8.230 nan 0.000 0.728 133 E N 0.309 120.552 120.200 0.071 0.000 2.390 133 E HA 0.385 4.735 4.350 -0.000 0.000 0.261 133 E C -0.087 176.587 176.600 0.122 0.000 1.076 133 E CA -0.311 56.137 56.400 0.081 0.000 0.905 133 E CB 0.600 30.340 29.700 0.067 0.000 0.984 133 E HN 0.776 nan 8.360 nan 0.000 0.427 134 A N 2.370 125.245 122.820 0.093 0.000 2.484 134 A HA 0.420 4.740 4.320 -0.000 0.000 0.268 134 A C 0.952 178.590 177.584 0.091 0.000 1.114 134 A CA 0.730 52.815 52.037 0.080 0.000 0.780 134 A CB -0.429 18.600 19.000 0.048 0.000 1.061 134 A HN 0.839 nan 8.150 nan 0.000 0.505 135 G N 1.067 109.925 108.800 0.098 0.000 2.428 135 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.199 135 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.199 135 G C 0.187 175.160 174.900 0.121 0.000 1.005 135 G CA 0.064 45.216 45.100 0.086 0.000 0.671 135 G HN 0.988 nan 8.290 nan 0.000 0.485 136 Y N 3.096 123.420 120.300 0.039 0.000 2.597 136 Y HA 0.386 4.936 4.550 -0.000 0.000 0.336 136 Y C 1.917 177.837 175.900 0.034 0.000 1.216 136 Y CA 0.776 58.901 58.100 0.042 0.000 1.463 136 Y CB 1.035 39.526 38.460 0.052 0.000 1.303 136 Y HN 0.154 nan 8.280 nan 0.000 0.576 137 S N 1.228 116.487 115.700 -0.735 0.000 2.368 137 S HA -0.096 4.374 4.470 -0.000 0.000 0.225 137 S C 0.723 175.125 174.600 -0.330 0.000 1.030 137 S CA 1.510 59.433 58.200 -0.462 0.000 0.999 137 S CB -0.578 62.350 63.200 -0.452 0.000 0.844 137 S HN 0.843 nan 8.310 nan 0.000 0.459 138 T N 0.133 114.437 114.554 -0.417 0.000 2.905 138 T HA 0.636 4.986 4.350 -0.000 0.000 0.283 138 T C -0.009 174.740 174.700 0.083 0.000 1.031 138 T CA -0.665 61.371 62.100 -0.107 0.000 1.002 138 T CB 1.569 70.399 68.868 -0.063 0.000 1.200 138 T HN 0.231 nan 8.240 nan 0.000 0.560 139 S N -0.260 115.499 115.700 0.098 0.000 2.645 139 S HA 0.270 4.740 4.470 -0.000 0.000 0.266 139 S C 0.800 175.521 174.600 0.201 0.000 1.258 139 S CA -0.732 57.561 58.200 0.155 0.000 0.990 139 S CB 0.202 63.472 63.200 0.116 0.000 0.967 139 S HN 0.766 nan 8.310 nan 0.000 0.556 140 Y N 1.382 121.736 120.300 0.090 0.000 2.114 140 Y HA -0.085 4.465 4.550 0.000 0.000 0.284 140 Y C 2.349 178.277 175.900 0.047 0.000 1.143 140 Y CA 1.942 60.083 58.100 0.068 0.000 1.135 140 Y CB -0.298 38.193 38.460 0.051 0.000 0.980 140 Y HN 0.636 nan 8.280 nan 0.000 0.499 141 K N 0.335 120.871 120.400 0.227 0.000 2.063 141 K HA -0.229 4.091 4.320 -0.000 0.000 0.208 141 K C 1.977 178.584 176.600 0.012 0.000 1.048 141 K CA 1.999 58.349 56.287 0.104 0.000 0.928 141 K CB -0.235 32.356 32.500 0.152 0.000 0.713 141 K HN 0.557 nan 8.250 nan 0.000 0.442 142 E N 0.246 120.465 120.200 0.031 0.000 2.208 142 E HA -0.153 4.197 4.350 -0.000 0.000 0.193 142 E C 1.219 177.791 176.600 -0.046 0.000 0.988 142 E CA 0.690 57.093 56.400 0.006 0.000 0.828 142 E CB 0.055 29.769 29.700 0.023 0.000 0.763 142 E HN 0.203 nan 8.360 nan 0.000 0.478 143 D N 0.461 120.828 120.400 -0.055 0.000 2.355 143 D HA -0.038 4.602 4.640 -0.000 0.000 0.218 143 D C 0.078 176.185 176.300 -0.322 0.000 1.004 143 D CA 0.323 54.267 54.000 -0.094 0.000 0.880 143 D CB 0.266 41.101 40.800 0.058 0.000 0.911 143 D HN -0.181 nan 8.370 nan 0.000 0.528 144 K N 0.862 121.060 120.400 -0.338 0.000 2.436 144 K HA 0.046 4.366 4.320 -0.000 0.000 0.275 144 K C -0.161 176.098 176.600 -0.570 0.000 0.999 144 K CA 0.307 56.324 56.287 -0.450 0.000 0.980 144 K CB 0.421 32.632 32.500 -0.482 0.000 0.919 144 K HN 0.338 nan 8.250 nan 0.000 0.484 145 H N 2.638 121.535 119.070 -0.289 0.000 2.589 145 H HA 0.218 4.774 4.556 -0.000 0.000 0.335 145 H C -0.752 174.451 175.328 -0.207 0.000 1.019 145 H CA -0.532 55.449 56.048 -0.112 0.000 1.213 145 H CB 0.814 30.608 29.762 0.053 0.000 1.472 145 H HN 0.399 nan 8.280 nan 0.000 0.508 146 Y N 0.482 120.766 120.300 -0.026 0.000 2.342 146 Y HA 0.340 4.890 4.550 -0.000 0.000 0.334 146 Y C 1.133 176.506 175.900 -0.879 0.000 1.067 146 Y CA -0.565 57.306 58.100 -0.381 0.000 1.128 146 Y CB 1.682 39.992 38.460 -0.250 0.000 1.200 146 Y HN 0.719 nan 8.280 nan 0.000 0.464 147 G N 1.605 109.452 108.800 -1.589 0.000 2.390 147 G HA2 0.073 4.033 3.960 -0.000 0.000 0.270 147 G HA3 0.073 4.033 3.960 -0.000 0.000 0.270 147 G C -0.109 174.477 174.900 -0.524 0.000 1.211 147 G CA -0.124 43.943 45.100 -1.721 0.000 0.842 147 G HN 0.786 nan 8.290 nan 0.000 0.519 148 Y N 2.030 122.060 120.300 -0.450 0.000 2.153 148 Y HA 0.110 4.660 4.550 0.000 0.000 0.289 148 Y C 1.771 177.611 175.900 -0.099 0.000 1.119 148 Y CA 1.568 59.547 58.100 -0.202 0.000 1.116 148 Y CB 0.038 38.420 38.460 -0.131 0.000 1.004 148 Y HN 0.587 nan 8.280 nan 0.000 0.501 149 T N -0.943 113.554 114.554 -0.095 0.000 2.916 149 T HA 0.648 4.998 4.350 -0.000 0.000 0.292 149 T C -0.548 174.214 174.700 0.105 0.000 1.055 149 T CA -0.349 61.719 62.100 -0.054 0.000 1.009 149 T CB 1.796 70.678 68.868 0.023 0.000 1.118 149 T HN 0.358 nan 8.240 nan 0.000 0.497 150 S N 0.726 116.493 115.700 0.113 0.000 2.570 150 S HA 0.875 5.345 4.470 -0.000 0.000 0.286 150 S C -1.404 173.206 174.600 0.018 0.000 1.099 150 S CA -0.943 57.271 58.200 0.023 0.000 0.913 150 S CB 1.194 64.530 63.200 0.227 0.000 1.085 150 S HN 1.216 nan 8.310 nan 0.000 0.480 151 Y N -1.791 118.480 120.300 -0.048 0.000 2.624 151 Y HA 0.770 5.320 4.550 -0.000 0.000 0.334 151 Y C -0.580 175.241 175.900 -0.131 0.000 1.155 151 Y CA -1.243 56.815 58.100 -0.071 0.000 1.046 151 Y CB 0.514 38.937 38.460 -0.062 0.000 1.316 151 Y HN 0.615 nan 8.280 nan 0.000 0.457 152 S N 0.793 116.547 115.700 0.090 0.000 2.632 152 S HA 0.694 5.164 4.470 -0.000 0.000 0.271 152 S C -0.677 173.979 174.600 0.093 0.000 1.260 152 S CA -0.754 57.458 58.200 0.019 0.000 1.010 152 S CB 1.496 64.700 63.200 0.006 0.000 0.965 152 S HN 0.508 nan 8.310 nan 0.000 0.534 153 V N 2.015 121.945 119.914 0.027 0.000 2.555 153 V HA 0.387 4.507 4.120 -0.000 0.000 0.302 153 V C 0.220 176.312 176.094 -0.003 0.000 1.038 153 V CA -0.775 61.543 62.300 0.030 0.000 0.887 153 V CB 1.811 33.643 31.823 0.014 0.000 0.991 153 V HN 0.906 nan 8.190 nan 0.000 0.434 154 S N 1.950 117.649 115.700 -0.001 0.000 2.593 154 S HA 0.071 4.541 4.470 -0.000 0.000 0.269 154 S C 0.317 174.917 174.600 -0.000 0.000 1.334 154 S CA -0.280 57.919 58.200 -0.002 0.000 1.015 154 S CB 0.395 63.594 63.200 -0.002 0.000 0.912 154 S HN 0.875 nan 8.310 nan 0.000 0.541 155 D N 1.936 122.341 120.400 0.008 0.000 2.482 155 D HA 0.088 4.728 4.640 -0.000 0.000 0.244 155 D C -0.683 175.633 176.300 0.027 0.000 1.242 155 D CA 0.422 54.435 54.000 0.022 0.000 1.097 155 D CB -0.411 40.407 40.800 0.029 0.000 1.109 155 D HN 0.342 nan 8.370 nan 0.000 0.510 156 S N 2.733 118.449 115.700 0.028 0.000 2.750 156 S HA 0.107 4.577 4.470 -0.000 0.000 0.276 156 S C 0.844 175.469 174.600 0.043 0.000 1.165 156 S CA -0.762 57.452 58.200 0.023 0.000 1.047 156 S CB 1.431 64.632 63.200 0.001 0.000 1.056 156 S HN 0.411 nan 8.310 nan 0.000 0.481 157 E N 3.952 124.189 120.200 0.061 0.000 2.086 157 E HA -0.280 4.070 4.350 -0.000 0.000 0.200 157 E C 1.703 178.305 176.600 0.003 0.000 1.012 157 E CA 2.183 58.642 56.400 0.098 0.000 0.812 157 E CB -0.063 29.643 29.700 0.009 0.000 0.743 157 E HN 0.814 nan 8.360 nan 0.000 0.453 158 K N 0.288 120.648 120.400 -0.067 0.000 2.057 158 K HA -0.146 4.174 4.320 -0.000 0.000 0.206 158 K C 2.012 178.556 176.600 -0.094 0.000 1.050 158 K CA 1.644 57.855 56.287 -0.126 0.000 0.935 158 K CB -0.215 32.219 32.500 -0.109 0.000 0.715 158 K HN 0.094 nan 8.250 nan 0.000 0.439 159 E N 0.952 121.125 120.200 -0.045 0.000 2.038 159 E HA -0.170 4.180 4.350 -0.000 0.000 0.195 159 E C 2.071 178.665 176.600 -0.010 0.000 1.000 159 E CA 1.771 58.155 56.400 -0.027 0.000 0.803 159 E CB -0.248 29.442 29.700 -0.017 0.000 0.750 159 E HN 0.352 nan 8.360 nan 0.000 0.448 160 I N 0.522 121.096 120.570 0.007 0.000 2.208 160 I HA -0.335 3.835 4.170 -0.000 0.000 0.245 160 I C 2.471 178.619 176.117 0.052 0.000 1.097 160 I CA 1.201 62.506 61.300 0.009 0.000 1.363 160 I CB -0.231 37.754 38.000 -0.025 0.000 1.051 160 I HN 0.183 nan 8.210 nan 0.000 0.413 161 M N 0.133 119.720 119.600 -0.022 0.000 2.132 161 M HA -0.144 4.336 4.480 -0.000 0.000 0.263 161 M C 2.552 178.789 176.300 -0.104 0.000 1.065 161 M CA 1.900 57.005 55.300 -0.324 0.000 1.122 161 M CB -0.474 31.547 32.600 -0.966 0.000 1.365 161 M HN 0.296 nan 8.290 nan 0.000 0.411 162 A N 0.028 122.802 122.820 -0.077 0.000 1.972 162 A HA -0.200 4.120 4.320 -0.000 0.000 0.219 162 A C 1.948 179.613 177.584 0.134 0.000 1.169 162 A CA 2.076 54.126 52.037 0.020 0.000 0.635 162 A CB -0.603 18.386 19.000 -0.017 0.000 0.810 162 A HN 0.472 nan 8.150 nan 0.000 0.446 163 E N 0.486 120.755 120.200 0.114 0.000 2.047 163 E HA -0.114 4.236 4.350 -0.000 0.000 0.191 163 E C 1.686 178.413 176.600 0.213 0.000 0.987 163 E CA 1.453 57.941 56.400 0.145 0.000 0.799 163 E CB -0.427 29.341 29.700 0.114 0.000 0.752 163 E HN 0.624 nan 8.360 nan 0.000 0.449 164 I N -0.138 120.591 120.570 0.265 0.000 2.179 164 I HA -0.267 3.903 4.170 -0.000 0.000 0.242 164 I C 2.168 178.545 176.117 0.433 0.000 1.088 164 I CA 1.476 63.007 61.300 0.384 0.000 1.357 164 I CB -0.504 37.831 38.000 0.557 0.000 1.051 164 I HN 0.185 nan 8.210 nan 0.000 0.409 165 Y N 1.946 122.326 120.300 0.132 0.000 2.193 165 Y HA -0.303 4.247 4.550 -0.000 0.000 0.285 165 Y C 2.427 178.451 175.900 0.207 0.000 1.166 165 Y CA 1.808 59.829 58.100 -0.131 0.000 1.181 165 Y CB -0.059 38.307 38.460 -0.155 0.000 0.976 165 Y HN 0.054 nan 8.280 nan 0.000 0.520 166 K N -1.012 119.595 120.400 0.346 0.000 2.099 166 K HA -0.007 4.313 4.320 -0.000 0.000 0.203 166 K C 1.312 178.056 176.600 0.240 0.000 1.047 166 K CA 1.190 57.641 56.287 0.272 0.000 0.963 166 K CB 0.015 32.650 32.500 0.224 0.000 0.759 166 K HN 0.234 nan 8.250 nan 0.000 0.451 167 N N -0.598 118.217 118.700 0.191 0.000 2.273 167 N HA 0.106 4.846 4.740 -0.000 0.000 0.192 167 N C 0.447 175.913 175.510 -0.073 0.000 1.132 167 N CA 0.808 53.908 53.050 0.084 0.000 0.887 167 N CB 1.741 40.318 38.487 0.151 0.000 1.048 167 N HN 0.276 nan 8.380 nan 0.000 0.490 168 G N 0.727 109.511 108.800 -0.028 0.000 2.373 168 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.634 168 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.634 168 G C -3.113 171.874 174.900 0.145 0.000 1.267 168 G CA -1.129 43.885 45.100 -0.143 0.000 1.008 168 G HN -0.104 nan 8.290 nan 0.000 0.497 169 P HA 0.410 nan 4.420 nan 0.000 0.267 169 P C 0.367 177.730 177.300 0.104 0.000 1.200 169 P CA 0.234 63.435 63.100 0.168 0.000 0.772 169 P CB 1.076 32.865 31.700 0.149 0.000 0.855 170 V N -0.741 119.212 119.914 0.064 0.000 3.113 170 V HA 0.599 4.719 4.120 -0.000 0.000 0.316 170 V C -0.393 175.702 176.094 0.000 0.000 1.125 170 V CA -1.086 61.202 62.300 -0.021 0.000 1.026 170 V CB 1.915 33.671 31.823 -0.113 0.000 1.080 170 V HN 0.459 nan 8.190 nan 0.000 0.444 171 E N 0.372 120.568 120.200 -0.006 0.000 2.216 171 E HA 0.698 5.048 4.350 -0.000 0.000 0.279 171 E C -0.166 176.402 176.600 -0.055 0.000 0.997 171 E CA -0.185 56.246 56.400 0.051 0.000 0.817 171 E CB 1.599 31.469 29.700 0.284 0.000 1.096 171 E HN 1.219 nan 8.360 nan 0.000 0.393 172 G N 1.452 110.220 108.800 -0.053 0.000 2.733 172 G HA2 0.771 4.731 3.960 -0.000 0.000 0.288 172 G HA3 0.771 4.731 3.960 -0.000 0.000 0.288 172 G C -1.568 173.337 174.900 0.009 0.000 1.373 172 G CA -0.333 44.727 45.100 -0.067 0.000 0.895 172 G HN 0.662 nan 8.290 nan 0.000 0.479 173 A N -0.769 122.085 122.820 0.057 0.000 2.587 173 A HA 0.944 5.264 4.320 -0.000 0.000 0.293 173 A C -1.314 176.421 177.584 0.251 0.000 1.087 173 A CA -0.655 51.469 52.037 0.146 0.000 0.692 173 A CB 1.587 20.628 19.000 0.069 0.000 1.291 173 A HN 2.041 nan 8.150 nan 0.000 0.407 174 F N -1.644 118.259 119.950 -0.078 0.000 2.713 174 F HA 0.738 5.266 4.527 0.000 0.000 0.311 174 F C -0.501 175.223 175.800 -0.127 0.000 1.141 174 F CA -0.890 57.066 58.000 -0.073 0.000 0.939 174 F CB 0.744 39.716 39.000 -0.047 0.000 1.325 174 F HN 0.377 nan 8.300 nan 0.000 0.453 175 T N 2.441 116.862 114.554 -0.221 0.000 2.779 175 T HA 0.489 4.839 4.350 -0.000 0.000 0.296 175 T C -0.294 173.970 174.700 -0.726 0.000 0.938 175 T CA -0.285 61.525 62.100 -0.483 0.000 1.119 175 T CB 0.776 69.407 68.868 -0.396 0.000 0.891 175 T HN 0.547 nan 8.240 nan 0.000 0.526 176 V N 5.450 124.851 119.914 -0.855 0.000 2.383 176 V HA 0.416 4.536 4.120 -0.000 0.000 0.275 176 V C -0.315 175.450 176.094 -0.547 0.000 1.036 176 V CA -0.586 61.279 62.300 -0.726 0.000 0.889 176 V CB 0.049 31.457 31.823 -0.691 0.000 0.985 176 V HN 0.707 nan 8.190 nan 0.000 0.459 177 F N 2.123 121.974 119.950 -0.166 0.000 2.432 177 F HA 0.315 4.842 4.527 -0.000 0.000 0.329 177 F C 1.709 177.563 175.800 0.090 0.000 1.076 177 F CA -0.255 57.695 58.000 -0.083 0.000 1.018 177 F CB 1.883 40.703 39.000 -0.299 0.000 1.201 177 F HN 0.550 nan 8.300 nan 0.000 0.489 178 S N -0.575 115.296 115.700 0.286 0.000 2.442 178 S HA -0.217 4.253 4.470 -0.000 0.000 0.236 178 S C 1.389 176.144 174.600 0.258 0.000 1.007 178 S CA 1.332 59.651 58.200 0.199 0.000 0.965 178 S CB -0.624 62.660 63.200 0.139 0.000 0.773 178 S HN 0.787 nan 8.310 nan 0.000 0.504 179 D N 0.620 121.242 120.400 0.370 0.000 2.378 179 D HA -0.116 4.524 4.640 -0.000 0.000 0.222 179 D C 1.379 177.976 176.300 0.495 0.000 0.980 179 D CA 0.220 54.456 54.000 0.394 0.000 0.907 179 D CB -0.688 40.360 40.800 0.412 0.000 0.899 179 D HN 0.527 nan 8.370 nan 0.000 0.527 180 F N 1.270 121.400 119.950 0.300 0.000 2.367 180 F HA 0.108 4.635 4.527 -0.000 0.000 0.298 180 F C 1.968 177.918 175.800 0.249 0.000 1.094 180 F CA 0.515 58.563 58.000 0.081 0.000 1.409 180 F CB -0.067 38.813 39.000 -0.199 0.000 1.064 180 F HN -0.147 nan 8.300 nan 0.000 0.528 181 L N 0.126 121.511 121.223 0.270 0.000 2.261 181 L HA -0.159 4.181 4.340 -0.000 0.000 0.216 181 L C 1.645 178.663 176.870 0.246 0.000 1.114 181 L CA 1.744 56.732 54.840 0.248 0.000 0.777 181 L CB -1.256 40.782 42.059 -0.035 0.000 0.910 181 L HN 0.354 nan 8.230 nan 0.000 0.440 182 T N -4.970 109.657 114.554 0.122 0.000 3.248 182 T HA 0.072 4.422 4.350 -0.000 0.000 0.271 182 T C -0.002 174.655 174.700 -0.073 0.000 1.005 182 T CA -0.511 61.603 62.100 0.023 0.000 0.902 182 T CB -0.531 68.362 68.868 0.042 0.000 1.102 182 T HN 0.104 nan 8.240 nan 0.000 0.548 183 Y N 2.459 122.576 120.300 -0.304 0.000 2.511 183 Y HA 0.324 4.874 4.550 -0.000 0.000 0.332 183 Y C 0.965 176.536 175.900 -0.549 0.000 1.177 183 Y CA 0.001 57.876 58.100 -0.376 0.000 1.422 183 Y CB 0.801 38.972 38.460 -0.481 0.000 1.271 183 Y HN -0.079 nan 8.280 nan 0.000 0.550 184 K N 2.939 122.738 120.400 -1.002 0.000 2.443 184 K HA 0.213 4.533 4.320 -0.000 0.000 0.200 184 K C -0.417 175.653 176.600 -0.884 0.000 1.278 184 K CA 0.892 56.726 56.287 -0.754 0.000 0.925 184 K CB 0.299 32.549 32.500 -0.417 0.000 1.225 184 K HN 0.694 nan 8.250 nan 0.000 0.514 185 S N -1.387 113.596 115.700 -1.195 0.000 2.688 185 S HA 0.516 4.986 4.470 -0.000 0.000 0.266 185 S C -0.088 174.317 174.600 -0.324 0.000 1.061 185 S CA -0.134 57.721 58.200 -0.574 0.000 0.844 185 S CB 1.049 64.088 63.200 -0.268 0.000 1.103 185 S HN 0.561 nan 8.310 nan 0.000 0.471 186 G N -0.525 108.243 108.800 -0.053 0.000 2.828 186 G HA2 0.055 4.015 3.960 -0.000 0.000 0.463 186 G HA3 0.055 4.015 3.960 -0.000 0.000 0.463 186 G C -0.663 174.369 174.900 0.219 0.000 1.394 186 G CA -0.481 44.641 45.100 0.037 0.000 0.862 186 G HN 1.791 nan 8.290 nan 0.000 0.540 187 V N 1.373 121.382 119.914 0.159 0.000 2.408 187 V HA 0.349 4.469 4.120 -0.000 0.000 0.267 187 V C 0.583 176.864 176.094 0.313 0.000 1.047 187 V CA -0.150 62.279 62.300 0.216 0.000 0.937 187 V CB 0.718 32.625 31.823 0.140 0.000 0.999 187 V HN 0.835 nan 8.190 nan 0.000 0.472 188 Y N 6.059 126.573 120.300 0.355 0.000 2.632 188 Y HA 0.246 4.796 4.550 -0.000 0.000 0.329 188 Y C 0.360 176.411 175.900 0.253 0.000 1.174 188 Y CA 0.286 58.601 58.100 0.358 0.000 1.469 188 Y CB 0.211 38.890 38.460 0.365 0.000 1.242 188 Y HN 0.606 nan 8.280 nan 0.000 0.540 189 K N 5.919 125.967 120.400 -0.587 0.000 2.601 189 K HA 0.149 4.469 4.320 -0.000 0.000 0.249 189 K C -1.542 174.783 176.600 -0.459 0.000 0.966 189 K CA -0.857 55.090 56.287 -0.566 0.000 0.827 189 K CB 0.513 32.803 32.500 -0.350 0.000 1.178 189 K HN 0.882 nan 8.250 nan 0.000 0.437 190 H N 2.383 121.317 119.070 -0.227 0.000 2.897 190 H HA 0.029 4.585 4.556 -0.000 0.000 0.347 190 H C 0.160 175.465 175.328 -0.039 0.000 1.068 190 H CA 1.277 57.284 56.048 -0.069 0.000 1.426 190 H CB 1.295 31.106 29.762 0.082 0.000 1.410 190 H HN 0.894 nan 8.280 nan 0.000 0.597 191 E N 2.261 122.077 120.200 -0.640 0.000 2.783 191 E HA 0.420 4.770 4.350 -0.000 0.000 0.205 191 E C -0.875 175.466 176.600 -0.433 0.000 0.955 191 E CA 0.330 56.464 56.400 -0.443 0.000 1.594 191 E CB 0.825 30.426 29.700 -0.165 0.000 1.686 191 E HN 0.712 nan 8.360 nan 0.000 0.902 192 A N -0.226 122.442 122.820 -0.254 0.000 2.588 192 A HA 0.820 5.140 4.320 -0.000 0.000 0.290 192 A C -0.428 177.285 177.584 0.215 0.000 1.136 192 A CA -0.299 51.709 52.037 -0.049 0.000 0.681 192 A CB 1.407 20.407 19.000 0.001 0.000 1.282 192 A HN 0.431 nan 8.150 nan 0.000 0.421 193 G N 0.083 109.015 108.800 0.220 0.000 2.539 193 G HA2 0.376 4.336 3.960 -0.000 0.000 0.686 193 G HA3 0.376 4.336 3.960 -0.000 0.000 0.686 193 G C -1.263 173.830 174.900 0.321 0.000 1.258 193 G CA -0.215 45.046 45.100 0.268 0.000 0.846 193 G HN 0.972 nan 8.290 nan 0.000 0.647 194 D N -0.923 119.630 120.400 0.256 0.000 2.354 194 D HA 0.466 5.106 4.640 -0.000 0.000 0.247 194 D C 0.892 177.364 176.300 0.287 0.000 1.138 194 D CA -0.265 53.884 54.000 0.248 0.000 0.958 194 D CB 1.220 42.100 40.800 0.133 0.000 1.144 194 D HN 0.462 nan 8.370 nan 0.000 0.458 195 V N 2.082 122.104 119.914 0.181 0.000 2.572 195 V HA -0.004 4.116 4.120 -0.000 0.000 0.291 195 V C 1.141 177.143 176.094 -0.152 0.000 1.039 195 V CA 0.224 62.415 62.300 -0.183 0.000 1.055 195 V CB 0.645 32.331 31.823 -0.229 0.000 0.969 195 V HN 0.527 nan 8.190 nan 0.000 0.482 196 M N 2.817 122.277 119.600 -0.234 0.000 2.691 196 M HA 0.413 4.893 4.480 -0.000 0.000 0.261 196 M C 0.921 177.117 176.300 -0.174 0.000 1.227 196 M CA 1.179 56.390 55.300 -0.149 0.000 1.197 196 M CB 0.246 32.775 32.600 -0.119 0.000 1.294 196 M HN 0.843 nan 8.290 nan 0.000 0.508 197 G N -0.465 108.173 108.800 -0.270 0.000 2.341 197 G HA2 0.369 4.329 3.960 -0.000 0.000 0.293 197 G HA3 0.369 4.329 3.960 -0.000 0.000 0.293 197 G C -1.279 173.445 174.900 -0.293 0.000 1.298 197 G CA -0.559 44.405 45.100 -0.226 0.000 0.868 197 G HN 0.384 nan 8.290 nan 0.000 0.540 198 G N -1.279 107.398 108.800 -0.205 0.000 2.400 198 G HA2 0.573 4.533 3.960 -0.000 0.000 0.301 198 G HA3 0.573 4.533 3.960 -0.000 0.000 0.301 198 G C -1.032 173.780 174.900 -0.146 0.000 1.154 198 G CA -0.174 44.798 45.100 -0.213 0.000 0.852 198 G HN 0.942 nan 8.290 nan 0.000 0.511 199 H N -0.015 118.819 119.070 -0.394 0.000 2.934 199 H HA 0.605 5.161 4.556 -0.000 0.000 0.340 199 H C -0.511 174.766 175.328 -0.085 0.000 1.008 199 H CA -0.354 55.501 56.048 -0.321 0.000 1.317 199 H CB 1.415 30.764 29.762 -0.688 0.000 1.670 199 H HN 0.689 nan 8.280 nan 0.000 0.516 200 A N 4.925 127.595 122.820 -0.249 0.000 2.274 200 A HA 0.635 4.955 4.320 -0.000 0.000 0.309 200 A C -0.697 176.709 177.584 -0.297 0.000 1.226 200 A CA -0.371 51.581 52.037 -0.141 0.000 0.853 200 A CB -0.391 18.622 19.000 0.023 0.000 1.146 200 A HN 0.581 nan 8.150 nan 0.000 0.518 201 I N -0.899 119.570 120.570 -0.167 0.000 3.174 201 I HA 0.706 4.876 4.170 -0.000 0.000 0.313 201 I C -0.226 175.836 176.117 -0.092 0.000 1.155 201 I CA -1.226 59.976 61.300 -0.164 0.000 0.977 201 I CB 1.750 39.678 38.000 -0.121 0.000 1.248 201 I HN 0.621 nan 8.210 nan 0.000 0.453 202 R N 2.454 122.899 120.500 -0.092 0.000 2.255 202 R HA 0.755 5.095 4.340 -0.000 0.000 0.326 202 R C -1.514 174.758 176.300 -0.047 0.000 0.986 202 R CA -0.462 55.613 56.100 -0.042 0.000 0.847 202 R CB 0.743 31.031 30.300 -0.019 0.000 1.111 202 R HN 0.786 nan 8.270 nan 0.000 0.452 203 I N 6.971 127.519 120.570 -0.037 0.000 2.359 203 I HA 0.182 4.352 4.170 -0.000 0.000 0.294 203 I C 0.587 176.785 176.117 0.136 0.000 0.987 203 I CA -0.568 60.729 61.300 -0.004 0.000 1.225 203 I CB 1.685 39.586 38.000 -0.164 0.000 1.366 203 I HN 0.709 nan 8.210 nan 0.000 0.466 204 L N 3.070 124.433 121.223 0.232 0.000 3.217 204 L HA 0.800 5.140 4.340 -0.000 0.000 0.288 204 L C 0.297 177.377 176.870 0.350 0.000 1.202 204 L CA -0.222 54.789 54.840 0.285 0.000 1.027 204 L CB 0.512 42.710 42.059 0.231 0.000 1.427 204 L HN 0.654 nan 8.230 nan 0.000 0.600 205 G N -0.650 108.415 108.800 0.442 0.000 2.342 205 G HA2 0.459 4.419 3.960 -0.000 0.000 0.297 205 G HA3 0.459 4.419 3.960 -0.000 0.000 0.297 205 G C -2.605 172.660 174.900 0.608 0.000 1.313 205 G CA -0.076 45.270 45.100 0.410 0.000 0.830 205 G HN 0.473 nan 8.290 nan 0.000 0.506 206 W N -1.489 119.937 121.300 0.210 0.000 3.059 206 W HA 0.855 5.515 4.660 0.000 0.000 0.329 206 W C 0.005 176.270 176.519 -0.424 0.000 1.246 206 W CA -0.617 56.624 57.345 -0.174 0.000 1.190 206 W CB 0.839 30.117 29.460 -0.304 0.000 1.423 206 W HN 1.787 nan 8.180 nan 0.000 0.571 207 G N 0.078 108.436 108.800 -0.737 0.000 2.435 207 G HA2 0.580 4.540 3.960 -0.000 0.000 0.296 207 G HA3 0.580 4.540 3.960 -0.000 0.000 0.296 207 G C -2.284 172.255 174.900 -0.603 0.000 1.240 207 G CA -0.913 43.838 45.100 -0.582 0.000 0.872 207 G HN 0.842 nan 8.290 nan 0.000 0.480 208 I N 0.782 121.265 120.570 -0.144 0.000 2.512 208 I HA 0.428 4.598 4.170 -0.000 0.000 0.287 208 I C -0.937 175.335 176.117 0.259 0.000 1.069 208 I CA -0.486 60.847 61.300 0.055 0.000 1.056 208 I CB 2.310 40.319 38.000 0.016 0.000 1.229 208 I HN 0.631 nan 8.210 nan 0.000 0.429 209 E N 6.902 127.306 120.200 0.340 0.000 2.145 209 E HA 0.322 4.672 4.350 -0.000 0.000 0.262 209 E C -0.627 176.037 176.600 0.107 0.000 0.883 209 E CA -0.415 56.105 56.400 0.200 0.000 0.748 209 E CB 0.674 30.451 29.700 0.129 0.000 1.140 209 E HN 0.577 nan 8.360 nan 0.000 0.417 210 N N 3.733 122.474 118.700 0.069 0.000 2.756 210 N HA -0.205 4.535 4.740 -0.000 0.000 0.248 210 N C 0.574 176.107 175.510 0.037 0.000 1.062 210 N CA 1.497 54.571 53.050 0.041 0.000 0.696 210 N CB -1.390 37.115 38.487 0.030 0.000 0.946 210 N HN 0.999 nan 8.380 nan 0.000 0.548 211 G N -2.994 105.830 108.800 0.039 0.000 2.267 211 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.257 211 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.257 211 G C 0.038 174.955 174.900 0.028 0.000 0.998 211 G CA 0.371 45.486 45.100 0.025 0.000 0.620 211 G HN 0.636 nan 8.290 nan 0.000 0.529 212 V N 3.761 123.708 119.914 0.055 0.000 2.364 212 V HA 0.483 4.603 4.120 -0.000 0.000 0.272 212 V C -1.522 174.635 176.094 0.106 0.000 1.036 212 V CA -1.493 60.844 62.300 0.062 0.000 0.880 212 V CB 1.530 33.394 31.823 0.069 0.000 0.991 212 V HN 0.257 nan 8.190 nan 0.000 0.460 213 P HA 0.310 nan 4.420 nan 0.000 0.276 213 P C -1.463 175.803 177.300 -0.056 0.000 1.230 213 P CA 0.043 63.093 63.100 -0.084 0.000 0.776 213 P CB 0.701 32.303 31.700 -0.162 0.000 0.888 214 Y N -0.283 119.952 120.300 -0.109 0.000 2.644 214 Y HA 0.689 5.239 4.550 -0.000 0.000 0.338 214 Y C -1.245 174.579 175.900 -0.126 0.000 1.119 214 Y CA -1.651 56.411 58.100 -0.064 0.000 1.060 214 Y CB 0.744 39.252 38.460 0.081 0.000 1.294 214 Y HN 0.263 nan 8.280 nan 0.000 0.472 215 W N 2.192 123.699 121.300 0.344 0.000 2.449 215 W HA 0.579 5.239 4.660 -0.000 0.000 0.331 215 W C -0.938 175.818 176.519 0.394 0.000 1.119 215 W CA -0.873 56.642 57.345 0.285 0.000 1.240 215 W CB 1.730 31.277 29.460 0.145 0.000 1.251 215 W HN 0.508 nan 8.180 nan 0.000 0.576 216 L N 4.324 125.897 121.223 0.584 0.000 2.257 216 L HA 0.624 4.964 4.340 -0.000 0.000 0.290 216 L C -0.824 176.137 176.870 0.151 0.000 1.044 216 L CA -0.502 54.549 54.840 0.351 0.000 0.810 216 L CB 0.513 42.764 42.059 0.319 0.000 1.193 216 L HN 0.186 nan 8.230 nan 0.000 0.425 217 V N 4.483 124.321 119.914 -0.127 0.000 2.680 217 V HA 0.783 4.903 4.120 -0.000 0.000 0.309 217 V C 0.086 176.058 176.094 -0.204 0.000 1.052 217 V CA -0.631 61.440 62.300 -0.381 0.000 0.908 217 V CB 1.629 32.769 31.823 -1.139 0.000 1.001 217 V HN 0.934 nan 8.190 nan 0.000 0.431 218 A N 3.205 125.962 122.820 -0.106 0.000 2.252 218 A HA 0.613 4.933 4.320 -0.000 0.000 0.309 218 A C -0.074 177.395 177.584 -0.192 0.000 1.285 218 A CA -0.286 51.610 52.037 -0.234 0.000 0.900 218 A CB 0.065 18.940 19.000 -0.209 0.000 1.157 218 A HN 0.753 nan 8.150 nan 0.000 0.536 219 N N 0.988 119.613 118.700 -0.126 0.000 2.476 219 N HA 0.306 5.046 4.740 -0.000 0.000 0.275 219 N C 0.649 175.996 175.510 -0.272 0.000 1.190 219 N CA 0.152 53.088 53.050 -0.191 0.000 0.977 219 N CB 1.258 39.546 38.487 -0.332 0.000 1.200 219 N HN 0.510 nan 8.380 nan 0.000 0.515 220 S N 0.280 115.772 115.700 -0.346 0.000 2.537 220 S HA 0.222 4.692 4.470 -0.000 0.000 0.246 220 S C -0.266 174.200 174.600 -0.223 0.000 1.036 220 S CA -0.635 57.399 58.200 -0.277 0.000 1.041 220 S CB -0.470 62.537 63.200 -0.322 0.000 0.799 220 S HN 0.524 nan 8.310 nan 0.000 0.456 221 W N 2.604 123.609 121.300 -0.492 0.000 2.937 221 W HA 0.518 5.178 4.660 -0.000 0.000 0.435 221 W C 0.633 177.037 176.519 -0.192 0.000 0.912 221 W CA -1.680 55.233 57.345 -0.720 0.000 2.209 221 W CB -1.565 27.368 29.460 -0.878 0.000 1.144 221 W HN 0.375 nan 8.180 nan 0.000 0.762 222 N N -0.293 118.451 118.700 0.074 0.000 5.971 222 N HA -0.226 4.514 4.740 -0.000 0.000 0.390 222 N C 0.877 176.492 175.510 0.175 0.000 1.130 222 N CA 1.220 54.341 53.050 0.118 0.000 2.259 222 N CB -0.592 37.989 38.487 0.156 0.000 0.654 222 N HN 0.116 nan 8.380 nan 0.000 0.614 223 A N 0.634 123.538 122.820 0.140 0.000 2.067 223 A HA -0.107 4.213 4.320 -0.000 0.000 0.217 223 A C 1.296 178.990 177.584 0.183 0.000 1.156 223 A CA 1.945 54.074 52.037 0.154 0.000 0.683 223 A CB -0.292 18.780 19.000 0.120 0.000 0.808 223 A HN 0.744 nan 8.150 nan 0.000 0.455 224 D N -2.232 118.278 120.400 0.183 0.000 2.363 224 D HA -0.043 4.597 4.640 -0.000 0.000 0.226 224 D C 0.377 176.809 176.300 0.221 0.000 1.020 224 D CA -0.192 53.907 54.000 0.164 0.000 0.892 224 D CB -0.415 40.455 40.800 0.118 0.000 0.900 224 D HN 0.600 nan 8.370 nan 0.000 0.531 225 W N 1.298 122.681 121.300 0.137 0.000 2.449 225 W HA 0.470 5.130 4.660 -0.000 0.000 0.331 225 W C 1.061 177.684 176.519 0.173 0.000 1.119 225 W CA 0.911 58.360 57.345 0.174 0.000 1.240 225 W CB 1.175 30.800 29.460 0.277 0.000 1.251 225 W HN 0.245 nan 8.180 nan 0.000 0.576 226 G N 3.383 111.602 108.800 -0.969 0.000 2.566 226 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.280 226 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.280 226 G C -0.566 174.233 174.900 -0.169 0.000 1.225 226 G CA 0.504 45.083 45.100 -0.868 0.000 0.966 226 G HN 0.747 nan 8.290 nan 0.000 0.560 227 D N 2.170 122.649 120.400 0.131 0.000 2.499 227 D HA 0.350 4.990 4.640 -0.000 0.000 0.225 227 D C 0.940 177.409 176.300 0.282 0.000 1.124 227 D CA 0.054 54.151 54.000 0.161 0.000 0.938 227 D CB -1.159 39.778 40.800 0.229 0.000 1.014 227 D HN 0.461 nan 8.370 nan 0.000 0.517 228 N N 2.801 121.630 118.700 0.214 0.000 2.740 228 N HA -0.211 4.529 4.740 -0.000 0.000 0.248 228 N C 1.049 176.746 175.510 0.311 0.000 1.062 228 N CA 1.196 54.398 53.050 0.255 0.000 0.704 228 N CB -1.231 37.420 38.487 0.272 0.000 0.968 228 N HN 0.744 nan 8.380 nan 0.000 0.547 229 G N -2.145 106.852 108.800 0.328 0.000 2.225 229 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.254 229 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.254 229 G C 0.116 175.149 174.900 0.221 0.000 0.988 229 G CA 0.559 45.828 45.100 0.282 0.000 0.625 229 G HN 0.398 nan 8.290 nan 0.000 0.527 230 F N 0.281 120.450 119.950 0.365 0.000 2.410 230 F HA 0.823 5.350 4.527 0.000 0.000 0.324 230 F C 0.451 176.549 175.800 0.498 0.000 1.093 230 F CA -0.380 57.805 58.000 0.308 0.000 1.028 230 F CB 1.195 40.289 39.000 0.157 0.000 1.309 230 F HN 0.300 nan 8.300 nan 0.000 0.499 231 F N -1.346 118.851 119.950 0.412 0.000 2.719 231 F HA 0.661 5.188 4.527 0.000 0.000 0.309 231 F C -2.051 173.819 175.800 0.117 0.000 1.138 231 F CA -1.582 56.496 58.000 0.131 0.000 0.943 231 F CB 1.276 40.142 39.000 -0.222 0.000 1.304 231 F HN 0.276 nan 8.300 nan 0.000 0.445 232 K N 3.089 123.652 120.400 0.271 0.000 2.207 232 K HA 0.767 5.087 4.320 -0.000 0.000 0.255 232 K C -1.542 175.315 176.600 0.429 0.000 0.941 232 K CA -0.849 55.567 56.287 0.215 0.000 0.825 232 K CB 2.875 35.294 32.500 -0.134 0.000 1.119 232 K HN 0.819 nan 8.250 nan 0.000 0.430 233 I N 3.196 124.051 120.570 0.476 0.000 2.582 233 I HA 0.213 4.383 4.170 -0.000 0.000 0.292 233 I C -0.929 175.442 176.117 0.425 0.000 1.066 233 I CA -1.468 60.158 61.300 0.543 0.000 1.053 233 I CB 1.398 39.756 38.000 0.596 0.000 1.241 233 I HN 0.578 nan 8.210 nan 0.000 0.421 234 L N 7.392 128.776 121.223 0.269 0.000 2.693 234 L HA -0.010 4.330 4.340 -0.000 0.000 0.292 234 L C -0.053 176.930 176.870 0.189 0.000 1.243 234 L CA 1.197 56.105 54.840 0.114 0.000 0.903 234 L CB 0.047 42.001 42.059 -0.175 0.000 1.160 234 L HN 0.721 nan 8.230 nan 0.000 0.496 235 R N 3.626 124.136 120.500 0.017 0.000 2.664 235 R HA 0.655 4.995 4.340 -0.000 0.000 0.286 235 R C 0.747 177.006 176.300 -0.069 0.000 0.967 235 R CA 0.093 56.106 56.100 -0.146 0.000 0.933 235 R CB 1.346 31.197 30.300 -0.749 0.000 1.146 235 R HN 0.893 nan 8.270 nan 0.000 0.468 236 G N 1.978 110.796 108.800 0.030 0.000 2.194 236 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.236 236 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.236 236 G C 0.105 175.047 174.900 0.069 0.000 0.987 236 G CA 0.368 45.476 45.100 0.014 0.000 0.635 236 G HN 0.664 nan 8.290 nan 0.000 0.520 237 E N 0.056 120.331 120.200 0.125 0.000 2.734 237 E HA 0.240 4.590 4.350 -0.000 0.000 0.211 237 E C 0.816 177.529 176.600 0.188 0.000 0.991 237 E CA -0.015 56.468 56.400 0.138 0.000 1.065 237 E CB -0.038 29.741 29.700 0.132 0.000 1.047 237 E HN 0.524 nan 8.360 nan 0.000 0.470 238 N N 2.051 120.876 118.700 0.209 0.000 2.708 238 N HA -0.225 4.515 4.740 -0.000 0.000 0.249 238 N C -0.274 175.382 175.510 0.242 0.000 1.097 238 N CA 0.083 53.254 53.050 0.202 0.000 0.710 238 N CB -0.837 37.733 38.487 0.139 0.000 1.032 238 N HN 0.448 nan 8.380 nan 0.000 0.551 239 H N 0.200 119.393 119.070 0.204 0.000 3.107 239 H HA -0.009 4.547 4.556 0.000 0.000 0.301 239 H C 1.099 176.602 175.328 0.291 0.000 0.981 239 H CA 1.559 57.745 56.048 0.229 0.000 1.443 239 H CB 0.293 30.193 29.762 0.230 0.000 1.479 239 H HN 0.506 nan 8.280 nan 0.000 0.564 240 C N 3.259 122.500 119.300 -0.099 0.000 4.297 240 C HA -0.215 4.245 4.460 -0.000 0.000 0.290 240 C C 1.657 176.765 174.990 0.197 0.000 1.444 240 C CA 1.029 60.124 59.018 0.128 0.000 1.982 240 C CB -2.407 25.526 27.740 0.321 0.000 1.276 240 C HN 1.238 nan 8.230 nan 0.000 0.797 241 G N -0.890 108.005 108.800 0.159 0.000 2.148 241 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.254 241 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.254 241 G C 0.464 175.450 174.900 0.144 0.000 0.981 241 G CA 0.443 45.626 45.100 0.138 0.000 0.670 241 G HN 0.961 nan 8.290 nan 0.000 0.528 242 I N 0.409 121.084 120.570 0.175 0.000 2.657 242 I HA 0.036 4.206 4.170 -0.000 0.000 0.261 242 I C 1.878 177.988 176.117 -0.012 0.000 1.212 242 I CA 2.187 63.539 61.300 0.088 0.000 1.453 242 I CB 0.054 38.113 38.000 0.099 0.000 1.092 242 I HN 0.401 nan 8.210 nan 0.000 0.452 243 E N -1.414 118.821 120.200 0.058 0.000 2.501 243 E HA 0.135 4.485 4.350 -0.000 0.000 0.201 243 E C 1.803 178.411 176.600 0.013 0.000 1.016 243 E CA 0.088 56.500 56.400 0.020 0.000 0.920 243 E CB 0.352 30.129 29.700 0.129 0.000 1.023 243 E HN 0.283 nan 8.360 nan 0.000 0.474 244 S N 0.586 116.300 115.700 0.024 0.000 2.483 244 S HA 0.058 4.528 4.470 -0.000 0.000 0.221 244 S C 0.647 175.250 174.600 0.005 0.000 1.030 244 S CA 0.326 58.540 58.200 0.023 0.000 0.925 244 S CB 0.232 63.456 63.200 0.041 0.000 0.795 244 S HN 0.185 nan 8.310 nan 0.000 0.511 245 E N 1.385 121.582 120.200 -0.005 0.000 3.582 245 E HA 0.245 4.595 4.350 -0.000 0.000 0.217 245 E C -1.129 175.442 176.600 -0.047 0.000 1.092 245 E CA -0.190 56.204 56.400 -0.010 0.000 1.365 245 E CB 0.518 30.230 29.700 0.021 0.000 1.278 245 E HN 0.216 nan 8.360 nan 0.000 0.439 246 I N 2.098 122.618 120.570 -0.082 0.000 2.352 246 I HA 0.220 4.390 4.170 -0.000 0.000 0.290 246 I C 0.127 176.140 176.117 -0.175 0.000 1.036 246 I CA -0.527 60.691 61.300 -0.137 0.000 1.336 246 I CB 0.786 38.696 38.000 -0.150 0.000 1.407 246 I HN -0.056 nan 8.210 nan 0.000 0.497 247 V N 5.370 125.114 119.914 -0.284 0.000 2.789 247 V HA 0.939 5.059 4.120 -0.000 0.000 0.311 247 V C 0.102 175.576 176.094 -1.033 0.000 1.073 247 V CA -0.551 61.435 62.300 -0.524 0.000 0.921 247 V CB 1.721 33.255 31.823 -0.482 0.000 1.009 247 V HN 0.956 nan 8.190 nan 0.000 0.426 248 A N 2.206 124.233 122.820 -1.322 0.000 2.593 248 A HA 1.093 5.413 4.320 -0.000 0.000 0.304 248 A C -0.214 176.412 177.584 -1.597 0.000 1.233 248 A CA -0.216 50.817 52.037 -1.674 0.000 0.661 248 A CB 1.643 20.171 19.000 -0.787 0.000 1.338 248 A HN 2.001 nan 8.150 nan 0.000 0.495 249 G N -1.304 106.974 108.800 -0.870 0.000 2.356 249 G HA2 0.532 4.492 3.960 -0.000 0.000 0.294 249 G HA3 0.532 4.492 3.960 -0.000 0.000 0.294 249 G C -1.988 173.101 174.900 0.315 0.000 1.423 249 G CA -0.498 44.470 45.100 -0.220 0.000 0.806 249 G HN 0.692 nan 8.290 nan 0.000 0.527 250 I N 0.988 121.774 120.570 0.359 0.000 2.441 250 I HA 0.467 4.637 4.170 -0.000 0.000 0.295 250 I C -2.331 173.862 176.117 0.127 0.000 0.994 250 I CA -2.746 58.725 61.300 0.285 0.000 1.144 250 I CB 1.754 39.933 38.000 0.298 0.000 1.314 250 I HN 0.112 nan 8.210 nan 0.000 0.445 251 P HA 0.351 nan 4.420 nan 0.000 0.281 251 P C -0.545 176.524 177.300 -0.385 0.000 1.249 251 P CA -0.724 62.266 63.100 -0.184 0.000 0.810 251 P CB 0.802 32.497 31.700 -0.009 0.000 1.008 252 R N 1.309 121.673 120.500 -0.228 0.000 2.491 252 R HA 0.255 4.595 4.340 -0.000 0.000 0.283 252 R C 0.240 176.534 176.300 -0.010 0.000 1.072 252 R CA 0.236 56.263 56.100 -0.121 0.000 1.048 252 R CB -0.140 30.134 30.300 -0.042 0.000 0.983 252 R HN 0.436 nan 8.270 nan 0.000 0.450 253 T N 0.000 114.595 114.554 0.069 0.000 3.816 253 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 253 T CA 0.000 62.218 62.100 0.197 0.000 1.349 253 T CB 0.000 68.921 68.868 0.088 0.000 0.612 253 T HN 0.000 nan 8.240 nan 0.000 0.658