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 2wam_1_C DATA FIRST_RESID 10 DATA SEQUENCE AREYEPGQPG MYELEFPAPQ LSSSDGRGPV LVHALEGFSD AGHAIRLAAA DATA SEQUENCE HLKAALDTEL VASFAIDELL DYRSRRPLMT FKTDHFTHSD DPELSLYALR DATA SEQUENCE DSIGTPFLLL AGLEPDLKWE RFITAVRLLA ERLGVRQTIG LGTVPMAVPH DATA SEQUENCE TRPITMTAHS NNRELISDFQ PSISEIQVPG SASNLLEYRM AQHGHEVVGF DATA SEQUENCE TVHVPHYLTQ TDYPAAAQAL LEQVAKTGSL QLPLAVLAEA AAEVQAKIDE DATA SEQUENCE QVQASAEVAQ VVAALERQYD AFIDA 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 10 A HA 0.000 nan 4.320 nan 0.000 0.244 10 A C 0.000 177.593 177.584 0.015 0.000 1.274 10 A CA 0.000 52.041 52.037 0.007 0.000 0.836 10 A CB 0.000 19.002 19.000 0.004 0.000 0.831 11 R N 1.488 122.001 120.500 0.021 0.000 2.294 11 R HA 0.654 4.994 4.340 -0.000 0.000 0.319 11 R C -0.354 175.978 176.300 0.054 0.000 0.984 11 R CA -0.092 56.028 56.100 0.032 0.000 0.861 11 R CB -0.495 29.824 30.300 0.033 0.000 1.104 11 R HN 0.571 nan 8.270 nan 0.000 0.451 12 E N 1.431 121.660 120.200 0.048 0.000 2.366 12 E HA 0.092 4.442 4.350 -0.000 0.000 0.266 12 E C -0.987 175.668 176.600 0.092 0.000 1.015 12 E CA 0.362 56.799 56.400 0.062 0.000 0.906 12 E CB 0.506 30.228 29.700 0.036 0.000 0.979 12 E HN 0.656 nan 8.360 nan 0.000 0.443 13 Y N 2.479 122.763 120.300 -0.027 0.000 2.328 13 Y HA 0.230 4.780 4.550 -0.000 0.000 0.337 13 Y C -0.346 175.526 175.900 -0.046 0.000 0.966 13 Y CA -1.183 56.895 58.100 -0.038 0.000 1.136 13 Y CB 1.042 39.474 38.460 -0.046 0.000 1.170 13 Y HN 0.426 nan 8.280 nan 0.000 0.470 14 E N 8.564 128.542 120.200 -0.371 0.000 2.290 14 E HA 0.233 4.583 4.350 -0.000 0.000 0.277 14 E C -2.456 173.948 176.600 -0.326 0.000 1.035 14 E CA -2.187 54.057 56.400 -0.261 0.000 0.873 14 E CB 0.621 30.192 29.700 -0.214 0.000 1.029 14 E HN 0.372 nan 8.360 nan 0.000 0.419 15 P HA 0.291 nan 4.420 nan 0.000 0.275 15 P C -0.097 177.145 177.300 -0.097 0.000 1.228 15 P CA -0.092 62.995 63.100 -0.022 0.000 0.786 15 P CB 1.544 33.157 31.700 -0.145 0.000 0.927 16 G N 1.378 110.109 108.800 -0.116 0.000 2.512 16 G HA2 0.122 4.082 3.960 -0.000 0.000 0.181 16 G HA3 0.122 4.082 3.960 -0.000 0.000 0.181 16 G C -1.796 172.797 174.900 -0.512 0.000 1.173 16 G CA -0.450 44.436 45.100 -0.357 0.000 0.988 16 G HN 0.621 nan 8.290 nan 0.000 0.485 17 Q N 1.771 120.984 119.800 -0.979 0.000 2.381 17 Q HA 0.479 4.819 4.340 -0.000 0.000 0.263 17 Q C -2.457 173.342 176.000 -0.335 0.000 1.030 17 Q CA -2.083 53.374 55.803 -0.578 0.000 0.772 17 Q CB 2.130 30.511 28.738 -0.595 0.000 1.232 17 Q HN 0.364 nan 8.270 nan 0.000 0.476 18 P HA -0.035 nan 4.420 nan 0.000 0.262 18 P C 0.519 177.800 177.300 -0.033 0.000 1.182 18 P CA 1.419 64.491 63.100 -0.047 0.000 0.761 18 P CB 0.723 32.447 31.700 0.041 0.000 0.795 19 G N 2.276 111.066 108.800 -0.016 0.000 2.162 19 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.260 19 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.260 19 G C 0.360 175.302 174.900 0.069 0.000 0.976 19 G CA 0.701 45.818 45.100 0.028 0.000 0.655 19 G HN 0.554 nan 8.290 nan 0.000 0.533 20 M N -1.654 117.974 119.600 0.047 0.000 2.069 20 M HA 0.476 4.955 4.480 -0.000 0.000 0.208 20 M C -0.122 176.304 176.300 0.210 0.000 1.459 20 M CA 1.072 56.486 55.300 0.190 0.000 0.992 20 M CB 0.763 33.511 32.600 0.246 0.000 1.566 20 M HN 0.832 nan 8.290 nan 0.000 0.571 21 Y N -1.409 118.833 120.300 -0.096 0.000 2.565 21 Y HA 0.697 5.247 4.550 -0.000 0.000 0.330 21 Y C -1.649 174.121 175.900 -0.216 0.000 1.150 21 Y CA -1.484 56.446 58.100 -0.283 0.000 1.055 21 Y CB 0.363 38.392 38.460 -0.719 0.000 1.337 21 Y HN 0.073 nan 8.280 nan 0.000 0.457 22 E N 3.665 123.826 120.200 -0.065 0.000 2.156 22 E HA 0.431 4.781 4.350 -0.000 0.000 0.279 22 E C -0.933 175.691 176.600 0.040 0.000 0.965 22 E CA -0.895 55.459 56.400 -0.076 0.000 0.789 22 E CB 1.978 31.615 29.700 -0.105 0.000 1.098 22 E HN 0.617 nan 8.360 nan 0.000 0.397 23 L N 2.657 123.930 121.223 0.082 0.000 2.416 23 L HA 0.063 4.402 4.340 -0.000 0.000 0.272 23 L C 0.542 177.457 176.870 0.076 0.000 1.161 23 L CA 0.062 54.964 54.840 0.103 0.000 0.845 23 L CB 0.354 42.505 42.059 0.153 0.000 1.119 23 L HN 0.542 nan 8.230 nan 0.000 0.464 24 E N 3.212 123.442 120.200 0.051 0.000 1.861 24 E HA 0.108 4.457 4.350 -0.000 0.000 0.263 24 E C -0.999 175.660 176.600 0.098 0.000 1.137 24 E CA -0.135 56.296 56.400 0.053 0.000 0.944 24 E CB -0.010 29.693 29.700 0.005 0.000 1.092 24 E HN 0.257 nan 8.360 nan 0.000 0.420 25 F N 4.998 124.939 119.950 -0.015 0.000 2.411 25 F HA 0.513 5.040 4.527 -0.000 0.000 0.350 25 F C -1.940 173.857 175.800 -0.005 0.000 1.114 25 F CA -1.906 56.090 58.000 -0.006 0.000 1.135 25 F CB 0.699 39.700 39.000 0.001 0.000 1.120 25 F HN 0.326 nan 8.300 nan 0.000 0.495 26 P HA 0.517 nan 4.420 nan 0.000 0.287 26 P C -1.280 175.878 177.300 -0.237 0.000 1.279 26 P CA -0.731 61.928 63.100 -0.735 0.000 0.867 26 P CB 1.368 32.583 31.700 -0.809 0.000 1.127 27 A N 2.473 125.227 122.820 -0.110 0.000 2.448 27 A HA 0.465 4.785 4.320 -0.000 0.000 0.239 27 A C -1.919 175.619 177.584 -0.076 0.000 1.080 27 A CA -0.614 51.389 52.037 -0.057 0.000 0.779 27 A CB -1.509 17.482 19.000 -0.016 0.000 1.026 27 A HN 0.469 nan 8.150 nan 0.000 0.499 28 P HA 0.322 nan 4.420 nan 0.000 0.275 28 P C -0.502 176.777 177.300 -0.036 0.000 1.266 28 P CA -0.518 62.553 63.100 -0.049 0.000 0.793 28 P CB 0.301 31.977 31.700 -0.041 0.000 1.074 29 Q N 0.160 119.943 119.800 -0.028 0.000 2.361 29 Q HA 0.109 4.449 4.340 -0.000 0.000 0.276 29 Q C -0.504 175.492 176.000 -0.007 0.000 1.022 29 Q CA 1.008 56.803 55.803 -0.014 0.000 0.898 29 Q CB -0.054 28.678 28.738 -0.010 0.000 1.246 29 Q HN 0.366 nan 8.270 nan 0.000 0.410 30 L N 1.938 123.163 121.223 0.003 0.000 3.135 30 L HA 0.355 4.695 4.340 -0.000 0.000 0.279 30 L C -0.391 176.497 176.870 0.029 0.000 1.200 30 L CA -0.099 54.749 54.840 0.013 0.000 1.016 30 L CB 0.836 42.901 42.059 0.009 0.000 1.391 30 L HN 0.455 nan 8.230 nan 0.000 0.588 31 S N -0.374 115.341 115.700 0.025 0.000 2.525 31 S HA 0.491 4.961 4.470 -0.000 0.000 0.290 31 S C 0.311 174.930 174.600 0.032 0.000 1.152 31 S CA -0.634 57.584 58.200 0.030 0.000 1.072 31 S CB 1.633 64.847 63.200 0.024 0.000 1.027 31 S HN 0.286 nan 8.310 nan 0.000 0.500 32 S N 2.244 117.966 115.700 0.037 0.000 2.634 32 S HA 0.223 4.693 4.470 -0.000 0.000 0.261 32 S C 1.350 175.966 174.600 0.026 0.000 1.271 32 S CA -0.636 57.586 58.200 0.036 0.000 0.985 32 S CB 0.413 63.637 63.200 0.040 0.000 0.968 32 S HN 0.573 nan 8.310 nan 0.000 0.568 33 S N 0.934 116.648 115.700 0.023 0.000 2.365 33 S HA -0.195 4.275 4.470 -0.000 0.000 0.225 33 S C 1.580 176.190 174.600 0.017 0.000 1.039 33 S CA 1.498 59.709 58.200 0.018 0.000 1.033 33 S CB -0.886 62.324 63.200 0.016 0.000 0.887 33 S HN 0.881 nan 8.310 nan 0.000 0.447 34 D N 0.945 121.356 120.400 0.019 0.000 2.200 34 D HA -0.191 4.448 4.640 -0.000 0.000 0.192 34 D C 1.594 177.905 176.300 0.018 0.000 1.008 34 D CA 1.931 55.942 54.000 0.018 0.000 0.872 34 D CB -0.717 40.095 40.800 0.021 0.000 0.923 34 D HN 0.577 nan 8.370 nan 0.000 0.447 35 G N -0.222 108.590 108.800 0.020 0.000 2.195 35 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.246 35 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.246 35 G C 0.535 175.449 174.900 0.024 0.000 0.984 35 G CA 0.499 45.611 45.100 0.020 0.000 0.633 35 G HN 0.648 nan 8.290 nan 0.000 0.525 36 R N 0.929 121.445 120.500 0.026 0.000 2.679 36 R HA 0.513 4.853 4.340 -0.000 0.000 0.269 36 R C 1.250 177.572 176.300 0.036 0.000 1.076 36 R CA 0.557 56.675 56.100 0.030 0.000 1.160 36 R CB 0.123 30.440 30.300 0.029 0.000 1.054 36 R HN 0.380 nan 8.270 nan 0.000 0.507 37 G N 2.811 111.635 108.800 0.040 0.000 2.539 37 G HA2 0.333 4.293 3.960 -0.000 0.000 0.258 37 G HA3 0.333 4.293 3.960 -0.000 0.000 0.258 37 G C -2.420 172.514 174.900 0.057 0.000 1.202 37 G CA -1.254 43.874 45.100 0.045 0.000 0.851 37 G HN 0.476 nan 8.290 nan 0.000 0.556 38 P HA 0.244 nan 4.420 nan 0.000 0.274 38 P C -0.075 177.285 177.300 0.100 0.000 1.231 38 P CA -0.540 62.619 63.100 0.099 0.000 0.790 38 P CB 1.097 32.855 31.700 0.097 0.000 0.951 39 V N 2.920 122.913 119.914 0.131 0.000 2.649 39 V HA 0.135 4.255 4.120 -0.000 0.000 0.292 39 V C 0.386 176.579 176.094 0.166 0.000 1.055 39 V CA -0.087 62.283 62.300 0.118 0.000 1.023 39 V CB 0.887 32.754 31.823 0.074 0.000 0.992 39 V HN 0.383 nan 8.190 nan 0.000 0.480 40 L N 6.465 127.763 121.223 0.126 0.000 2.305 40 L HA 0.632 4.972 4.340 -0.000 0.000 0.284 40 L C -0.498 176.480 176.870 0.179 0.000 1.013 40 L CA 0.140 55.063 54.840 0.139 0.000 0.819 40 L CB 1.614 43.709 42.059 0.059 0.000 1.227 40 L HN 0.391 nan 8.230 nan 0.000 0.417 41 V N 5.155 125.199 119.914 0.218 0.000 2.435 41 V HA 0.489 4.609 4.120 -0.000 0.000 0.290 41 V C -0.591 175.633 176.094 0.216 0.000 1.030 41 V CA -0.530 61.884 62.300 0.189 0.000 0.881 41 V CB 1.375 33.318 31.823 0.199 0.000 0.983 41 V HN 0.970 nan 8.190 nan 0.000 0.445 42 H N 1.939 121.047 119.070 0.063 0.000 2.529 42 H HA 0.877 5.432 4.556 -0.000 0.000 0.348 42 H C -0.454 174.910 175.328 0.060 0.000 1.079 42 H CA -0.870 55.207 56.048 0.047 0.000 1.198 42 H CB 1.825 31.586 29.762 -0.001 0.000 1.521 42 H HN 0.751 nan 8.280 nan 0.000 0.514 43 A N 4.854 127.748 122.820 0.123 0.000 2.984 43 A HA 0.390 4.710 4.320 -0.000 0.000 0.320 43 A C -1.179 176.462 177.584 0.094 0.000 1.142 43 A CA -0.626 51.459 52.037 0.081 0.000 0.772 43 A CB -0.087 18.965 19.000 0.086 0.000 1.195 43 A HN 0.656 nan 8.150 nan 0.000 0.459 44 L N 1.513 122.789 121.223 0.088 0.000 2.309 44 L HA 0.515 4.855 4.340 -0.000 0.000 0.282 44 L C 0.067 176.982 176.870 0.075 0.000 1.036 44 L CA -0.512 54.365 54.840 0.061 0.000 0.806 44 L CB 1.797 43.867 42.059 0.019 0.000 1.220 44 L HN 0.653 nan 8.230 nan 0.000 0.429 45 E N 1.204 121.440 120.200 0.060 0.000 2.214 45 E HA 0.615 4.965 4.350 -0.000 0.000 0.274 45 E C 0.525 177.171 176.600 0.077 0.000 0.977 45 E CA -0.311 56.133 56.400 0.074 0.000 0.827 45 E CB 1.855 31.587 29.700 0.054 0.000 1.130 45 E HN 0.814 nan 8.360 nan 0.000 0.394 46 G N 1.564 110.428 108.800 0.106 0.000 2.260 46 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.179 46 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.179 46 G C 0.143 175.162 174.900 0.197 0.000 1.002 46 G CA 0.011 45.180 45.100 0.114 0.000 0.677 46 G HN 0.594 nan 8.290 nan 0.000 0.486 47 F N 1.200 121.180 119.950 0.049 0.000 2.287 47 F HA 0.681 5.208 4.527 -0.000 0.000 0.276 47 F C 1.018 176.853 175.800 0.058 0.000 1.047 47 F CA 1.057 59.094 58.000 0.061 0.000 1.194 47 F CB 0.763 39.795 39.000 0.053 0.000 1.118 47 F HN 0.217 nan 8.300 nan 0.000 0.556 48 S N 0.271 115.887 115.700 -0.140 0.000 2.677 48 S HA 0.297 4.767 4.470 -0.000 0.000 0.283 48 S C -1.344 173.252 174.600 -0.006 0.000 1.159 48 S CA -0.723 57.352 58.200 -0.209 0.000 1.001 48 S CB 1.002 63.975 63.200 -0.380 0.000 1.032 48 S HN 0.366 nan 8.310 nan 0.000 0.487 49 D N 3.022 123.434 120.400 0.020 0.000 2.740 49 D HA 0.245 4.885 4.640 -0.000 0.000 0.301 49 D C 0.363 176.718 176.300 0.092 0.000 1.408 49 D CA -0.168 53.886 54.000 0.090 0.000 0.808 49 D CB 1.070 41.949 40.800 0.131 0.000 1.128 49 D HN 0.660 nan 8.370 nan 0.000 0.465 50 A N 0.096 122.933 122.820 0.027 0.000 2.567 50 A HA 0.378 4.698 4.320 -0.000 0.000 0.240 50 A C 1.660 179.223 177.584 -0.035 0.000 1.053 50 A CA 1.156 53.181 52.037 -0.022 0.000 0.755 50 A CB -0.016 18.967 19.000 -0.028 0.000 0.978 50 A HN 0.490 nan 8.150 nan 0.000 0.507 51 G N 1.772 110.478 108.800 -0.156 0.000 2.189 51 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.267 51 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.267 51 G C 0.418 175.250 174.900 -0.114 0.000 0.975 51 G CA 1.093 46.106 45.100 -0.145 0.000 0.644 51 G HN 2.161 nan 8.290 nan 0.000 0.537 52 H N -2.154 116.948 119.070 0.053 0.000 2.820 52 H HA -0.224 4.332 4.556 -0.000 0.000 0.295 52 H C 1.996 177.355 175.328 0.052 0.000 1.187 52 H CA 0.615 56.692 56.048 0.049 0.000 1.144 52 H CB -1.468 28.322 29.762 0.046 0.000 1.354 52 H HN 1.189 nan 8.280 nan 0.000 0.395 53 A N 0.428 123.332 122.820 0.141 0.000 1.968 53 A HA -0.025 4.295 4.320 -0.000 0.000 0.217 53 A C 2.254 179.891 177.584 0.088 0.000 1.169 53 A CA 1.393 53.488 52.037 0.097 0.000 0.638 53 A CB -0.106 18.943 19.000 0.081 0.000 0.812 53 A HN 0.466 nan 8.150 nan 0.000 0.446 54 I N -1.088 119.541 120.570 0.099 0.000 2.233 54 I HA -0.192 3.977 4.170 -0.000 0.000 0.243 54 I C 2.644 178.813 176.117 0.086 0.000 1.093 54 I CA 1.436 62.789 61.300 0.088 0.000 1.380 54 I CB -0.267 37.789 38.000 0.093 0.000 1.067 54 I HN 0.341 nan 8.210 nan 0.000 0.413 55 R N 1.348 121.903 120.500 0.092 0.000 2.083 55 R HA -0.178 4.162 4.340 -0.000 0.000 0.237 55 R C 2.340 178.685 176.300 0.076 0.000 1.137 55 R CA 1.617 57.762 56.100 0.075 0.000 0.951 55 R CB -0.280 30.053 30.300 0.055 0.000 0.851 55 R HN 0.280 nan 8.270 nan 0.000 0.434 56 L N 0.147 121.423 121.223 0.088 0.000 2.046 56 L HA -0.142 4.198 4.340 -0.000 0.000 0.208 56 L C 2.750 179.668 176.870 0.080 0.000 1.077 56 L CA 1.382 56.269 54.840 0.078 0.000 0.747 56 L CB -0.576 41.525 42.059 0.069 0.000 0.896 56 L HN 0.345 nan 8.230 nan 0.000 0.432 57 A N -0.032 122.830 122.820 0.071 0.000 1.902 57 A HA -0.151 4.169 4.320 -0.000 0.000 0.217 57 A C 2.528 180.174 177.584 0.104 0.000 1.181 57 A CA 1.756 53.840 52.037 0.077 0.000 0.623 57 A CB -0.721 18.312 19.000 0.054 0.000 0.818 57 A HN 0.398 nan 8.150 nan 0.000 0.443 58 A N -0.149 122.723 122.820 0.086 0.000 1.873 58 A HA 0.196 4.516 4.320 -0.000 0.000 0.215 58 A C 2.520 180.128 177.584 0.039 0.000 1.186 58 A CA 2.018 54.100 52.037 0.074 0.000 0.616 58 A CB -1.077 17.971 19.000 0.079 0.000 0.823 58 A HN 1.074 nan 8.150 nan 0.000 0.442 59 A N -0.870 121.978 122.820 0.047 0.000 1.940 59 A HA -0.224 4.096 4.320 -0.000 0.000 0.219 59 A C 2.023 179.621 177.584 0.022 0.000 1.176 59 A CA 2.256 54.306 52.037 0.021 0.000 0.631 59 A CB -0.895 18.129 19.000 0.040 0.000 0.814 59 A HN 0.786 nan 8.150 nan 0.000 0.446 60 H N -0.189 118.876 119.070 -0.007 0.000 2.326 60 H HA 0.007 4.563 4.556 -0.000 0.000 0.301 60 H C 1.768 177.093 175.328 -0.005 0.000 1.081 60 H CA 1.884 57.927 56.048 -0.007 0.000 1.334 60 H CB -0.258 29.502 29.762 -0.003 0.000 1.385 60 H HN 0.362 nan 8.280 nan 0.000 0.504 61 L N 0.099 121.328 121.223 0.009 0.000 2.042 61 L HA -0.204 4.135 4.340 -0.000 0.000 0.210 61 L C 2.407 179.204 176.870 -0.121 0.000 1.076 61 L CA 1.781 56.616 54.840 -0.009 0.000 0.749 61 L CB -0.334 41.796 42.059 0.118 0.000 0.893 61 L HN 0.290 nan 8.230 nan 0.000 0.432 62 K N -0.291 120.013 120.400 -0.161 0.000 2.155 62 K HA -0.061 4.259 4.320 -0.000 0.000 0.203 62 K C 2.149 178.630 176.600 -0.198 0.000 1.052 62 K CA 1.147 57.291 56.287 -0.239 0.000 0.948 62 K CB -0.145 32.158 32.500 -0.328 0.000 0.728 62 K HN 0.280 nan 8.250 nan 0.000 0.448 63 A N 0.806 123.510 122.820 -0.194 0.000 1.975 63 A HA 0.098 4.418 4.320 -0.000 0.000 0.215 63 A C 2.143 179.605 177.584 -0.204 0.000 1.170 63 A CA 1.342 53.275 52.037 -0.173 0.000 0.656 63 A CB -0.214 18.705 19.000 -0.135 0.000 0.821 63 A HN 0.270 nan 8.150 nan 0.000 0.449 64 A N -1.235 121.392 122.820 -0.322 0.000 2.147 64 A HA 0.566 4.885 4.320 -0.000 0.000 0.211 64 A C 0.747 178.248 177.584 -0.137 0.000 1.160 64 A CA 0.097 51.969 52.037 -0.275 0.000 0.781 64 A CB -0.065 18.640 19.000 -0.492 0.000 0.842 64 A HN 0.379 nan 8.150 nan 0.000 0.475 65 L N -0.363 120.790 121.223 -0.117 0.000 2.303 65 L HA 0.381 4.721 4.340 -0.000 0.000 0.266 65 L C -1.048 175.778 176.870 -0.075 0.000 1.011 65 L CA -1.261 53.546 54.840 -0.056 0.000 0.818 65 L CB 1.228 43.289 42.059 0.004 0.000 1.326 65 L HN -0.021 nan 8.230 nan 0.000 0.435 66 D N 1.149 121.516 120.400 -0.055 0.000 2.401 66 D HA 0.173 4.812 4.640 -0.000 0.000 0.254 66 D C -0.463 175.780 176.300 -0.093 0.000 1.192 66 D CA 0.538 54.501 54.000 -0.062 0.000 0.885 66 D CB 1.007 41.782 40.800 -0.041 0.000 1.147 66 D HN 0.379 nan 8.370 nan 0.000 0.478 67 T N 3.091 117.591 114.554 -0.090 0.000 2.841 67 T HA 0.335 4.685 4.350 -0.000 0.000 0.285 67 T C -0.142 174.546 174.700 -0.019 0.000 0.991 67 T CA -0.713 61.327 62.100 -0.100 0.000 0.966 67 T CB 1.696 70.454 68.868 -0.184 0.000 0.962 67 T HN 0.182 nan 8.240 nan 0.000 0.438 68 E N 1.906 122.123 120.200 0.028 0.000 2.210 68 E HA 0.381 4.730 4.350 -0.000 0.000 0.266 68 E C -0.986 175.701 176.600 0.145 0.000 0.883 68 E CA -1.021 55.418 56.400 0.065 0.000 0.761 68 E CB 2.426 32.130 29.700 0.007 0.000 1.156 68 E HN 0.324 nan 8.360 nan 0.000 0.412 69 L N 3.814 125.121 121.223 0.140 0.000 2.410 69 L HA 0.030 4.370 4.340 -0.000 0.000 0.273 69 L C 0.216 177.062 176.870 -0.040 0.000 1.152 69 L CA 0.643 55.500 54.840 0.027 0.000 0.855 69 L CB 1.032 43.092 42.059 0.002 0.000 1.129 69 L HN 0.515 nan 8.230 nan 0.000 0.463 70 V N 4.308 124.159 119.914 -0.104 0.000 3.048 70 V HA 0.496 4.616 4.120 -0.000 0.000 0.241 70 V C 0.526 176.550 176.094 -0.117 0.000 1.129 70 V CA 0.727 62.977 62.300 -0.083 0.000 1.128 70 V CB 0.198 31.973 31.823 -0.079 0.000 0.849 70 V HN 0.895 nan 8.190 nan 0.000 0.475 71 A N -0.701 122.000 122.820 -0.199 0.000 2.517 71 A HA 0.721 5.041 4.320 -0.000 0.000 0.297 71 A C -0.697 176.727 177.584 -0.266 0.000 1.050 71 A CA -0.269 51.609 52.037 -0.265 0.000 0.694 71 A CB 1.721 20.397 19.000 -0.540 0.000 1.277 71 A HN 0.065 nan 8.150 nan 0.000 0.400 72 S N 1.439 117.024 115.700 -0.191 0.000 2.438 72 S HA 0.624 5.094 4.470 -0.000 0.000 0.316 72 S C -0.695 173.850 174.600 -0.092 0.000 1.084 72 S CA -0.152 57.993 58.200 -0.091 0.000 1.107 72 S CB -0.009 63.169 63.200 -0.036 0.000 0.981 72 S HN 0.429 nan 8.310 nan 0.000 0.466 73 F N 1.884 121.879 119.950 0.074 0.000 2.399 73 F HA 0.358 4.885 4.527 -0.000 0.000 0.342 73 F C 1.186 177.039 175.800 0.088 0.000 1.106 73 F CA -0.837 57.247 58.000 0.139 0.000 1.196 73 F CB 0.530 39.635 39.000 0.174 0.000 1.163 73 F HN 0.638 nan 8.300 nan 0.000 0.547 74 A N 4.329 127.294 122.820 0.240 0.000 3.092 74 A HA 0.024 4.344 4.320 -0.000 0.000 0.278 74 A C 1.603 179.272 177.584 0.141 0.000 1.956 74 A CA -0.007 52.117 52.037 0.146 0.000 1.501 74 A CB -1.389 17.679 19.000 0.115 0.000 0.977 74 A HN 0.816 nan 8.150 nan 0.000 0.607 75 I N 0.619 121.264 120.570 0.125 0.000 2.423 75 I HA -0.199 3.971 4.170 -0.000 0.000 0.254 75 I C 1.607 177.768 176.117 0.073 0.000 1.151 75 I CA 1.847 63.190 61.300 0.071 0.000 1.421 75 I CB -0.125 37.903 38.000 0.047 0.000 1.079 75 I HN 0.615 nan 8.210 nan 0.000 0.431 76 D N -0.072 120.408 120.400 0.134 0.000 2.269 76 D HA -0.132 4.507 4.640 -0.000 0.000 0.208 76 D C 1.808 178.217 176.300 0.181 0.000 0.963 76 D CA 0.820 54.955 54.000 0.224 0.000 0.864 76 D CB 0.090 40.993 40.800 0.172 0.000 0.936 76 D HN 0.338 nan 8.370 nan 0.000 0.505 77 E N -0.597 119.674 120.200 0.119 0.000 2.474 77 E HA 0.100 4.450 4.350 -0.000 0.000 0.194 77 E C 1.419 178.069 176.600 0.082 0.000 1.041 77 E CA 0.145 56.604 56.400 0.099 0.000 0.874 77 E CB 0.684 30.438 29.700 0.090 0.000 0.914 77 E HN 0.425 nan 8.360 nan 0.000 0.498 78 L N -0.105 121.153 121.223 0.058 0.000 2.731 78 L HA 0.229 4.569 4.340 -0.000 0.000 0.240 78 L C 0.299 177.152 176.870 -0.029 0.000 1.120 78 L CA -0.145 54.703 54.840 0.014 0.000 0.913 78 L CB 0.692 42.732 42.059 -0.032 0.000 1.213 78 L HN -0.018 nan 8.230 nan 0.000 0.515 79 L N 0.333 121.521 121.223 -0.058 0.000 2.317 79 L HA 0.381 4.721 4.340 -0.000 0.000 0.281 79 L C -0.438 176.360 176.870 -0.121 0.000 1.024 79 L CA -0.192 54.536 54.840 -0.187 0.000 0.810 79 L CB 1.337 43.106 42.059 -0.485 0.000 1.240 79 L HN -0.166 nan 8.230 nan 0.000 0.427 80 D N 2.787 123.128 120.400 -0.099 0.000 2.441 80 D HA 0.059 4.699 4.640 -0.000 0.000 0.221 80 D C 0.485 176.770 176.300 -0.024 0.000 1.156 80 D CA 0.095 54.090 54.000 -0.009 0.000 0.896 80 D CB 0.349 41.148 40.800 -0.001 0.000 1.028 80 D HN 0.457 nan 8.370 nan 0.000 0.509 81 Y N 2.263 122.566 120.300 0.004 0.000 2.352 81 Y HA -0.066 4.484 4.550 -0.000 0.000 0.292 81 Y C 2.344 178.246 175.900 0.002 0.000 1.136 81 Y CA 0.923 59.024 58.100 0.002 0.000 1.227 81 Y CB 0.116 38.574 38.460 -0.004 0.000 0.991 81 Y HN 0.317 nan 8.280 nan 0.000 0.545 82 R N -1.074 119.514 120.500 0.146 0.000 2.148 82 R HA -0.075 4.265 4.340 -0.000 0.000 0.223 82 R C 2.253 178.583 176.300 0.051 0.000 1.088 82 R CA 1.225 57.375 56.100 0.084 0.000 0.985 82 R CB -0.214 30.123 30.300 0.062 0.000 0.880 82 R HN 0.153 nan 8.270 nan 0.000 0.451 83 S N 0.183 115.905 115.700 0.036 0.000 2.395 83 S HA 0.049 4.519 4.470 -0.000 0.000 0.225 83 S C 0.912 175.520 174.600 0.014 0.000 1.027 83 S CA 0.800 59.012 58.200 0.020 0.000 0.965 83 S CB 0.196 63.403 63.200 0.011 0.000 0.812 83 S HN 0.198 nan 8.310 nan 0.000 0.482 84 R N 1.709 122.208 120.500 -0.001 0.000 2.868 84 R HA 0.266 4.606 4.340 -0.000 0.000 0.289 84 R C -1.043 175.260 176.300 0.005 0.000 1.443 84 R CA -0.207 55.885 56.100 -0.013 0.000 1.651 84 R CB 0.645 30.915 30.300 -0.050 0.000 1.242 84 R HN 0.158 nan 8.270 nan 0.000 0.621 85 R N 1.813 122.339 120.500 0.043 0.000 2.446 85 R HA 0.071 4.411 4.340 -0.000 0.000 0.325 85 R C -2.104 174.235 176.300 0.066 0.000 0.997 85 R CA -1.337 54.808 56.100 0.076 0.000 1.010 85 R CB -0.147 30.192 30.300 0.066 0.000 0.946 85 R HN 0.087 nan 8.270 nan 0.000 0.422 86 P HA -0.051 nan 4.420 nan 0.000 0.265 86 P C -0.168 177.176 177.300 0.073 0.000 1.193 86 P CA 0.075 63.218 63.100 0.073 0.000 0.765 86 P CB 0.527 32.287 31.700 0.100 0.000 0.823 87 L N 3.451 124.722 121.223 0.080 0.000 2.453 87 L HA 0.181 4.521 4.340 -0.000 0.000 0.272 87 L C 0.678 177.631 176.870 0.138 0.000 1.182 87 L CA 0.387 55.290 54.840 0.105 0.000 0.858 87 L CB -0.015 42.106 42.059 0.104 0.000 1.120 87 L HN 0.300 nan 8.230 nan 0.000 0.474 88 M N 2.122 121.825 119.600 0.171 0.000 2.456 88 M HA 0.332 4.812 4.480 -0.000 0.000 0.324 88 M C -0.382 176.130 176.300 0.353 0.000 1.124 88 M CA -0.489 54.957 55.300 0.244 0.000 0.959 88 M CB 2.117 34.818 32.600 0.168 0.000 1.692 88 M HN 0.427 nan 8.290 nan 0.000 0.444 89 T N 2.635 117.419 114.554 0.384 0.000 2.744 89 T HA 0.445 4.795 4.350 -0.000 0.000 0.291 89 T C -1.236 173.650 174.700 0.310 0.000 0.957 89 T CA -0.126 62.153 62.100 0.298 0.000 1.002 89 T CB 0.201 69.194 68.868 0.208 0.000 0.919 89 T HN 0.372 nan 8.240 nan 0.000 0.468 90 F N 3.881 123.836 119.950 0.008 0.000 2.427 90 F HA 0.496 5.023 4.527 -0.000 0.000 0.348 90 F C 0.076 175.746 175.800 -0.217 0.000 1.125 90 F CA -0.880 56.976 58.000 -0.240 0.000 0.989 90 F CB 0.867 39.642 39.000 -0.375 0.000 1.165 90 F HN 0.273 nan 8.300 nan 0.000 0.442 91 K N 5.922 125.929 120.400 -0.656 0.000 2.507 91 K HA 0.428 4.748 4.320 -0.000 0.000 0.253 91 K C 0.138 176.353 176.600 -0.642 0.000 0.969 91 K CA 0.140 56.145 56.287 -0.469 0.000 0.908 91 K CB 1.073 33.359 32.500 -0.355 0.000 1.127 91 K HN 0.973 nan 8.250 nan 0.000 0.437 92 T N 2.061 116.416 114.554 -0.331 0.000 13.563 92 T HA -0.263 4.086 4.350 -0.000 0.000 0.419 92 T C 0.205 174.788 174.700 -0.196 0.000 1.442 92 T CA 2.018 63.999 62.100 -0.198 0.000 2.352 92 T CB -1.151 67.616 68.868 -0.168 0.000 2.791 92 T HN 0.897 nan 8.240 nan 0.000 0.525 93 D N 2.584 122.724 120.400 -0.433 0.000 2.712 93 D HA 0.244 4.884 4.640 -0.000 0.000 0.300 93 D C 0.064 176.148 176.300 -0.360 0.000 1.521 93 D CA -0.024 53.838 54.000 -0.230 0.000 0.790 93 D CB -0.299 40.507 40.800 0.009 0.000 1.155 93 D HN 1.018 nan 8.370 nan 0.000 0.456 94 H N -2.581 115.865 119.070 -1.039 0.000 2.932 94 H HA 0.391 4.947 4.556 -0.000 0.000 0.307 94 H C -1.664 173.146 175.328 -0.862 0.000 1.391 94 H CA -0.985 54.644 56.048 -0.699 0.000 1.130 94 H CB -0.006 29.607 29.762 -0.249 0.000 1.836 94 H HN -0.173 nan 8.280 nan 0.000 0.522 95 F N 1.417 121.346 119.950 -0.036 0.000 2.404 95 F HA 0.252 4.779 4.527 -0.000 0.000 0.345 95 F C 1.521 177.386 175.800 0.108 0.000 1.110 95 F CA 0.290 58.315 58.000 0.042 0.000 1.130 95 F CB 1.886 40.975 39.000 0.149 0.000 1.129 95 F HN 0.726 nan 8.300 nan 0.000 0.500 96 T N -1.801 112.897 114.554 0.241 0.000 3.003 96 T HA 0.213 4.563 4.350 -0.000 0.000 0.261 96 T C -0.250 174.612 174.700 0.269 0.000 1.003 96 T CA -0.018 62.210 62.100 0.213 0.000 0.917 96 T CB -0.336 68.589 68.868 0.095 0.000 1.084 96 T HN 0.665 nan 8.240 nan 0.000 0.522 97 H N 0.855 120.020 119.070 0.159 0.000 3.094 97 H HA 0.523 5.079 4.556 -0.000 0.000 0.335 97 H C -1.694 173.702 175.328 0.113 0.000 1.254 97 H CA -0.413 55.704 56.048 0.114 0.000 1.240 97 H CB 1.651 31.466 29.762 0.087 0.000 1.936 97 H HN 0.192 nan 8.280 nan 0.000 0.536 98 S N 2.962 118.366 115.700 -0.493 0.000 2.532 98 S HA 0.248 4.718 4.470 -0.000 0.000 0.299 98 S C -0.905 173.464 174.600 -0.386 0.000 1.105 98 S CA -1.056 56.983 58.200 -0.268 0.000 1.018 98 S CB 1.705 64.808 63.200 -0.161 0.000 1.021 98 S HN 0.642 nan 8.310 nan 0.000 0.483 99 D N 2.185 122.576 120.400 -0.015 0.000 2.435 99 D HA 0.208 4.848 4.640 -0.000 0.000 0.230 99 D C -0.839 175.485 176.300 0.040 0.000 1.215 99 D CA -0.015 54.044 54.000 0.100 0.000 0.947 99 D CB 0.040 40.937 40.800 0.162 0.000 1.048 99 D HN 0.405 nan 8.370 nan 0.000 0.512 100 D N 4.230 124.636 120.400 0.011 0.000 2.312 100 D HA 0.235 4.875 4.640 -0.000 0.000 0.252 100 D C -1.938 174.391 176.300 0.048 0.000 1.150 100 D CA -1.296 52.721 54.000 0.029 0.000 0.870 100 D CB 0.916 41.724 40.800 0.012 0.000 1.153 100 D HN 0.309 nan 8.370 nan 0.000 0.457 101 P HA 0.223 nan 4.420 nan 0.000 0.271 101 P C -0.639 176.686 177.300 0.041 0.000 1.216 101 P CA -0.155 62.958 63.100 0.022 0.000 0.776 101 P CB 0.951 32.629 31.700 -0.037 0.000 0.881 102 E N 0.848 121.077 120.200 0.048 0.000 2.317 102 E HA 0.621 4.971 4.350 -0.000 0.000 0.270 102 E C -1.408 175.234 176.600 0.071 0.000 0.885 102 E CA -0.853 55.592 56.400 0.075 0.000 0.760 102 E CB 1.872 31.637 29.700 0.108 0.000 1.227 102 E HN 0.180 nan 8.360 nan 0.000 0.434 103 L N 1.622 122.903 121.223 0.096 0.000 2.491 103 L HA 0.518 4.858 4.340 -0.000 0.000 0.267 103 L C -1.674 175.336 176.870 0.234 0.000 0.971 103 L CA -0.037 54.866 54.840 0.105 0.000 0.857 103 L CB 1.629 43.701 42.059 0.022 0.000 1.226 103 L HN 0.476 nan 8.230 nan 0.000 0.408 104 S N 4.368 120.162 115.700 0.156 0.000 2.564 104 S HA 0.730 5.200 4.470 -0.000 0.000 0.274 104 S C -1.455 173.123 174.600 -0.037 0.000 1.124 104 S CA -0.592 57.608 58.200 -0.000 0.000 0.869 104 S CB 2.086 64.991 63.200 -0.491 0.000 1.105 104 S HN 0.611 nan 8.310 nan 0.000 0.472 105 L N 2.873 124.050 121.223 -0.075 0.000 2.280 105 L HA 0.609 4.949 4.340 -0.000 0.000 0.287 105 L C -1.837 174.880 176.870 -0.254 0.000 1.023 105 L CA -0.121 54.678 54.840 -0.069 0.000 0.819 105 L CB 0.013 42.088 42.059 0.027 0.000 1.212 105 L HN 0.665 nan 8.230 nan 0.000 0.420 106 Y N 3.366 123.670 120.300 0.007 0.000 2.457 106 Y HA 0.774 5.324 4.550 -0.000 0.000 0.333 106 Y C 0.354 176.191 175.900 -0.104 0.000 1.119 106 Y CA -0.696 57.377 58.100 -0.046 0.000 1.143 106 Y CB 1.889 40.316 38.460 -0.056 0.000 1.230 106 Y HN 0.695 nan 8.280 nan 0.000 0.469 107 A N 2.964 125.810 122.820 0.044 0.000 2.304 107 A HA 0.792 5.111 4.320 -0.000 0.000 0.323 107 A C -1.479 175.988 177.584 -0.195 0.000 1.195 107 A CA -0.461 51.522 52.037 -0.091 0.000 0.826 107 A CB 0.371 19.334 19.000 -0.061 0.000 1.184 107 A HN 0.615 nan 8.150 nan 0.000 0.496 108 L N 1.646 122.602 121.223 -0.444 0.000 2.333 108 L HA 0.645 4.985 4.340 -0.000 0.000 0.263 108 L C 0.161 176.788 176.870 -0.405 0.000 1.014 108 L CA -0.251 54.253 54.840 -0.560 0.000 0.820 108 L CB 2.105 43.541 42.059 -1.038 0.000 1.352 108 L HN 0.796 nan 8.230 nan 0.000 0.421 109 R N 0.482 120.892 120.500 -0.150 0.000 2.562 109 R HA 0.487 4.827 4.340 -0.000 0.000 0.298 109 R C -1.071 175.348 176.300 0.198 0.000 0.961 109 R CA -0.949 55.181 56.100 0.051 0.000 0.881 109 R CB 1.637 31.952 30.300 0.025 0.000 1.159 109 R HN 0.687 nan 8.270 nan 0.000 0.450 110 D N 1.091 121.684 120.400 0.321 0.000 2.376 110 D HA 0.019 4.659 4.640 -0.000 0.000 0.268 110 D C 0.378 176.748 176.300 0.117 0.000 1.252 110 D CA -0.533 53.620 54.000 0.253 0.000 1.041 110 D CB 0.341 41.228 40.800 0.145 0.000 1.109 110 D HN 0.242 nan 8.370 nan 0.000 0.552 111 S N -1.386 114.358 115.700 0.073 0.000 2.474 111 S HA -0.018 4.451 4.470 -0.000 0.000 0.235 111 S C 1.539 176.159 174.600 0.034 0.000 0.997 111 S CA 0.646 58.873 58.200 0.045 0.000 0.949 111 S CB -0.679 62.539 63.200 0.031 0.000 0.766 111 S HN 0.593 nan 8.310 nan 0.000 0.517 112 I N -3.297 117.296 120.570 0.037 0.000 3.974 112 I HA 0.520 4.689 4.170 -0.000 0.000 0.334 112 I C 1.036 177.175 176.117 0.037 0.000 1.437 112 I CA 0.172 61.489 61.300 0.029 0.000 1.113 112 I CB 0.046 38.058 38.000 0.021 0.000 1.063 112 I HN 0.218 nan 8.210 nan 0.000 0.400 113 G N 1.373 110.204 108.800 0.053 0.000 2.175 113 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.244 113 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.244 113 G C 0.244 175.187 174.900 0.071 0.000 0.982 113 G CA 0.199 45.331 45.100 0.053 0.000 0.641 113 G HN 0.420 nan 8.290 nan 0.000 0.527 114 T N 3.442 118.050 114.554 0.090 0.000 2.853 114 T HA 0.445 4.795 4.350 -0.000 0.000 0.298 114 T C -2.107 172.711 174.700 0.196 0.000 0.978 114 T CA 0.034 62.201 62.100 0.111 0.000 1.152 114 T CB 1.468 70.389 68.868 0.088 0.000 0.914 114 T HN 0.185 nan 8.240 nan 0.000 0.539 115 P HA 0.515 nan 4.420 nan 0.000 0.284 115 P C -0.815 176.652 177.300 0.278 0.000 1.253 115 P CA -0.550 62.639 63.100 0.148 0.000 0.800 115 P CB 0.509 32.247 31.700 0.063 0.000 0.961 116 F N 0.089 120.053 119.950 0.024 0.000 2.715 116 F HA 0.712 5.239 4.527 -0.000 0.000 0.318 116 F C -1.993 173.831 175.800 0.041 0.000 1.141 116 F CA -1.427 56.591 58.000 0.030 0.000 0.950 116 F CB 0.968 39.987 39.000 0.031 0.000 1.374 116 F HN -0.025 nan 8.300 nan 0.000 0.477 117 L N 2.005 123.307 121.223 0.133 0.000 2.342 117 L HA 0.713 5.053 4.340 -0.000 0.000 0.271 117 L C -1.461 175.486 176.870 0.128 0.000 1.008 117 L CA -1.209 53.651 54.840 0.032 0.000 0.818 117 L CB 2.077 44.167 42.059 0.052 0.000 1.296 117 L HN 0.703 nan 8.230 nan 0.000 0.427 118 L N 3.271 124.554 121.223 0.102 0.000 2.404 118 L HA 0.527 4.867 4.340 -0.000 0.000 0.272 118 L C -1.416 175.581 176.870 0.210 0.000 0.980 118 L CA -0.365 54.586 54.840 0.186 0.000 0.836 118 L CB 1.739 43.903 42.059 0.175 0.000 1.238 118 L HN 0.452 nan 8.230 nan 0.000 0.408 119 L N 5.644 126.976 121.223 0.181 0.000 2.257 119 L HA 0.920 5.260 4.340 -0.000 0.000 0.290 119 L C -0.457 176.522 176.870 0.181 0.000 1.044 119 L CA 0.278 55.210 54.840 0.153 0.000 0.810 119 L CB 0.787 42.896 42.059 0.083 0.000 1.193 119 L HN 0.836 nan 8.230 nan 0.000 0.425 120 A N 3.237 126.179 122.820 0.203 0.000 2.556 120 A HA 0.995 5.315 4.320 -0.000 0.000 0.294 120 A C -0.085 177.595 177.584 0.160 0.000 1.091 120 A CA 0.051 52.203 52.037 0.191 0.000 0.704 120 A CB 1.362 20.500 19.000 0.230 0.000 1.300 120 A HN 1.487 nan 8.150 nan 0.000 0.406 121 G N -0.820 108.046 108.800 0.111 0.000 2.270 121 G HA2 0.289 4.249 3.960 -0.000 0.000 0.268 121 G HA3 0.289 4.249 3.960 -0.000 0.000 0.268 121 G C -1.067 173.846 174.900 0.022 0.000 1.312 121 G CA -0.552 44.592 45.100 0.073 0.000 1.050 121 G HN 1.104 nan 8.290 nan 0.000 0.474 122 L N 1.138 122.353 121.223 -0.014 0.000 2.380 122 L HA 0.355 4.694 4.340 -0.000 0.000 0.273 122 L C 1.109 177.918 176.870 -0.102 0.000 1.138 122 L CA -0.346 54.469 54.840 -0.042 0.000 0.832 122 L CB 1.196 43.221 42.059 -0.057 0.000 1.124 122 L HN 0.758 nan 8.230 nan 0.000 0.454 123 E N 4.665 124.819 120.200 -0.077 0.000 2.480 123 E HA 0.066 4.416 4.350 -0.000 0.000 0.258 123 E C -2.183 174.334 176.600 -0.138 0.000 0.984 123 E CA -1.416 54.903 56.400 -0.135 0.000 0.930 123 E CB 0.728 30.412 29.700 -0.027 0.000 0.936 123 E HN 0.258 nan 8.360 nan 0.000 0.466 124 P HA 0.030 nan 4.420 nan 0.000 0.272 124 P C -0.336 177.067 177.300 0.171 0.000 1.223 124 P CA -0.065 62.944 63.100 -0.152 0.000 0.784 124 P CB 0.680 32.156 31.700 -0.374 0.000 0.923 125 D N 0.213 120.670 120.400 0.096 0.000 2.240 125 D HA 0.076 4.716 4.640 -0.000 0.000 0.206 125 D C 0.659 176.972 176.300 0.022 0.000 0.963 125 D CA 1.033 55.086 54.000 0.090 0.000 0.863 125 D CB 0.379 41.182 40.800 0.005 0.000 0.973 125 D HN 0.268 nan 8.370 nan 0.000 0.501 126 L N -0.312 120.945 121.223 0.057 0.000 2.301 126 L HA 0.340 4.680 4.340 -0.000 0.000 0.264 126 L C 0.235 177.185 176.870 0.134 0.000 1.016 126 L CA -0.916 53.937 54.840 0.021 0.000 0.821 126 L CB 1.596 43.667 42.059 0.021 0.000 1.346 126 L HN -0.217 nan 8.230 nan 0.000 0.429 127 K N 0.320 120.779 120.400 0.099 0.000 3.148 127 K HA -0.230 4.090 4.320 -0.000 0.000 0.267 127 K C 0.212 177.018 176.600 0.344 0.000 0.996 127 K CA 0.297 56.691 56.287 0.177 0.000 0.737 127 K CB -0.925 31.675 32.500 0.167 0.000 1.308 127 K HN 0.532 nan 8.250 nan 0.000 0.470 128 W N 1.045 122.386 121.300 0.068 0.000 2.342 128 W HA -0.153 4.507 4.660 0.000 0.000 0.297 128 W C 1.997 178.609 176.519 0.155 0.000 1.213 128 W CA 1.168 58.585 57.345 0.120 0.000 1.251 128 W CB -0.262 29.237 29.460 0.064 0.000 1.136 128 W HN 0.283 nan 8.180 nan 0.000 0.526 129 E N -0.376 120.021 120.200 0.329 0.000 2.047 129 E HA -0.171 4.179 4.350 -0.000 0.000 0.191 129 E C 2.120 178.822 176.600 0.171 0.000 0.987 129 E CA 1.099 57.624 56.400 0.209 0.000 0.799 129 E CB -0.683 29.109 29.700 0.153 0.000 0.752 129 E HN 0.322 nan 8.360 nan 0.000 0.449 130 R N -0.052 120.564 120.500 0.192 0.000 2.081 130 R HA -0.117 4.223 4.340 -0.000 0.000 0.235 130 R C 2.352 178.787 176.300 0.225 0.000 1.131 130 R CA 1.107 57.314 56.100 0.178 0.000 0.960 130 R CB -0.389 30.015 30.300 0.174 0.000 0.856 130 R HN 0.154 nan 8.270 nan 0.000 0.436 131 F N 0.902 120.919 119.950 0.112 0.000 2.046 131 F HA -0.216 4.310 4.527 -0.000 0.000 0.297 131 F C 1.913 177.709 175.800 -0.006 0.000 1.123 131 F CA 1.732 59.770 58.000 0.063 0.000 1.199 131 F CB -0.184 38.804 39.000 -0.019 0.000 0.972 131 F HN -0.031 nan 8.300 nan 0.000 0.474 132 I N -0.076 120.393 120.570 -0.168 0.000 2.264 132 I HA -0.322 3.848 4.170 -0.000 0.000 0.248 132 I C 2.220 178.189 176.117 -0.246 0.000 1.111 132 I CA 1.745 62.852 61.300 -0.322 0.000 1.382 132 I CB -0.705 37.230 38.000 -0.108 0.000 1.060 132 I HN 0.246 nan 8.210 nan 0.000 0.418 133 T N 0.531 115.022 114.554 -0.105 0.000 2.777 133 T HA -0.113 4.237 4.350 -0.000 0.000 0.266 133 T C 2.058 176.710 174.700 -0.079 0.000 1.040 133 T CA 1.330 63.379 62.100 -0.084 0.000 1.141 133 T CB -0.230 68.633 68.868 -0.008 0.000 0.868 133 T HN 0.478 nan 8.240 nan 0.000 0.444 134 A N 1.029 123.835 122.820 -0.023 0.000 1.877 134 A HA -0.068 4.252 4.320 -0.000 0.000 0.216 134 A C 2.565 180.074 177.584 -0.125 0.000 1.186 134 A CA 1.462 53.524 52.037 0.042 0.000 0.620 134 A CB -1.041 18.130 19.000 0.285 0.000 0.822 134 A HN 0.355 nan 8.150 nan 0.000 0.443 135 V N 0.032 119.771 119.914 -0.291 0.000 2.295 135 V HA -0.270 3.850 4.120 -0.000 0.000 0.246 135 V C 2.651 178.578 176.094 -0.280 0.000 1.049 135 V CA 2.353 64.447 62.300 -0.343 0.000 1.024 135 V CB -0.849 30.614 31.823 -0.600 0.000 0.648 135 V HN 0.692 nan 8.190 nan 0.000 0.447 136 R N -0.106 120.223 120.500 -0.284 0.000 2.091 136 R HA -0.177 4.163 4.340 -0.000 0.000 0.238 136 R C 2.332 178.513 176.300 -0.198 0.000 1.136 136 R CA 1.912 57.847 56.100 -0.275 0.000 0.959 136 R CB -0.356 29.773 30.300 -0.284 0.000 0.856 136 R HN 0.526 nan 8.270 nan 0.000 0.437 137 L N 0.529 121.668 121.223 -0.141 0.000 2.056 137 L HA -0.111 4.229 4.340 -0.000 0.000 0.207 137 L C 2.058 178.882 176.870 -0.076 0.000 1.078 137 L CA 1.235 56.028 54.840 -0.078 0.000 0.749 137 L CB -0.113 41.931 42.059 -0.025 0.000 0.901 137 L HN 0.274 nan 8.230 nan 0.000 0.433 138 L N -0.431 120.721 121.223 -0.119 0.000 2.056 138 L HA -0.170 4.170 4.340 -0.000 0.000 0.207 138 L C 2.819 179.625 176.870 -0.106 0.000 1.078 138 L CA 1.068 55.831 54.840 -0.128 0.000 0.749 138 L CB -0.842 41.088 42.059 -0.215 0.000 0.901 138 L HN 0.364 nan 8.230 nan 0.000 0.433 139 A N -0.001 122.735 122.820 -0.140 0.000 1.902 139 A HA -0.229 4.091 4.320 -0.000 0.000 0.217 139 A C 2.151 179.678 177.584 -0.094 0.000 1.181 139 A CA 1.728 53.681 52.037 -0.139 0.000 0.623 139 A CB -0.421 18.440 19.000 -0.233 0.000 0.818 139 A HN 0.441 nan 8.150 nan 0.000 0.443 140 E N -0.603 119.548 120.200 -0.082 0.000 2.031 140 E HA -0.172 4.178 4.350 -0.000 0.000 0.193 140 E C 2.306 178.915 176.600 0.016 0.000 0.994 140 E CA 0.990 57.398 56.400 0.014 0.000 0.800 140 E CB -0.171 29.561 29.700 0.053 0.000 0.752 140 E HN 0.352 nan 8.360 nan 0.000 0.447 141 R N 0.437 120.936 120.500 -0.002 0.000 2.127 141 R HA -0.117 4.223 4.340 -0.000 0.000 0.238 141 R C 2.166 178.472 176.300 0.009 0.000 1.134 141 R CA 0.935 57.040 56.100 0.008 0.000 0.975 141 R CB -0.491 29.814 30.300 0.007 0.000 0.865 141 R HN 0.281 nan 8.270 nan 0.000 0.447 142 L N -0.257 120.964 121.223 -0.004 0.000 2.592 142 L HA 0.176 4.516 4.340 -0.000 0.000 0.227 142 L C 0.821 177.699 176.870 0.013 0.000 1.127 142 L CA 0.377 55.218 54.840 0.001 0.000 0.884 142 L CB 0.014 42.066 42.059 -0.012 0.000 1.065 142 L HN 0.352 nan 8.230 nan 0.000 0.457 143 G N 0.741 109.553 108.800 0.020 0.000 2.225 143 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.264 143 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.264 143 G C 0.167 175.091 174.900 0.041 0.000 1.060 143 G CA -0.028 45.094 45.100 0.036 0.000 0.833 143 G HN 0.077 nan 8.290 nan 0.000 0.498 144 V N 0.350 120.280 119.914 0.026 0.000 2.617 144 V HA 0.157 4.277 4.120 -0.000 0.000 0.304 144 V C 1.819 177.951 176.094 0.063 0.000 1.040 144 V CA 1.406 63.720 62.300 0.024 0.000 1.149 144 V CB 0.918 32.717 31.823 -0.040 0.000 0.914 144 V HN 0.761 nan 8.190 nan 0.000 0.487 145 R N 3.185 123.723 120.500 0.064 0.000 2.307 145 R HA 0.337 4.677 4.340 -0.000 0.000 0.200 145 R C 0.573 176.917 176.300 0.073 0.000 0.893 145 R CA -0.110 56.034 56.100 0.074 0.000 1.042 145 R CB 0.690 31.025 30.300 0.057 0.000 1.059 145 R HN 0.681 nan 8.270 nan 0.000 0.530 146 Q N 0.465 120.302 119.800 0.062 0.000 2.438 146 Q HA 0.257 4.597 4.340 -0.000 0.000 0.272 146 Q C -1.747 174.284 176.000 0.052 0.000 0.994 146 Q CA -0.500 55.337 55.803 0.056 0.000 0.887 146 Q CB 2.833 31.602 28.738 0.050 0.000 1.432 146 Q HN 0.127 nan 8.270 nan 0.000 0.392 147 T N 3.941 118.524 114.554 0.050 0.000 2.840 147 T HA 0.581 4.931 4.350 -0.000 0.000 0.287 147 T C -0.695 174.062 174.700 0.095 0.000 0.991 147 T CA -0.310 61.834 62.100 0.074 0.000 0.964 147 T CB 0.393 69.278 68.868 0.028 0.000 0.954 147 T HN 0.393 nan 8.240 nan 0.000 0.438 148 I N 2.621 123.257 120.570 0.111 0.000 2.389 148 I HA 0.533 4.703 4.170 -0.000 0.000 0.288 148 I C 0.786 176.782 176.117 -0.201 0.000 0.999 148 I CA -0.869 60.431 61.300 -0.000 0.000 1.129 148 I CB 1.772 39.808 38.000 0.060 0.000 1.288 148 I HN 0.662 nan 8.210 nan 0.000 0.444 149 G N 6.944 115.518 108.800 -0.378 0.000 2.367 149 G HA2 0.711 4.671 3.960 -0.000 0.000 0.314 149 G HA3 0.711 4.671 3.960 -0.000 0.000 0.314 149 G C -0.696 174.022 174.900 -0.303 0.000 1.130 149 G CA -0.521 44.129 45.100 -0.750 0.000 0.864 149 G HN 0.431 nan 8.290 nan 0.000 0.486 150 L N 1.264 122.344 121.223 -0.238 0.000 2.334 150 L HA 0.833 5.173 4.340 -0.000 0.000 0.276 150 L C 0.577 177.470 176.870 0.039 0.000 1.014 150 L CA -0.754 54.068 54.840 -0.031 0.000 0.815 150 L CB 2.147 44.207 42.059 0.002 0.000 1.268 150 L HN 0.707 nan 8.230 nan 0.000 0.428 151 G N 0.258 109.115 108.800 0.094 0.000 2.704 151 G HA2 0.664 4.624 3.960 -0.000 0.000 0.293 151 G HA3 0.664 4.624 3.960 -0.000 0.000 0.293 151 G C -1.189 173.786 174.900 0.125 0.000 1.421 151 G CA -0.374 44.812 45.100 0.143 0.000 0.870 151 G HN 0.534 nan 8.290 nan 0.000 0.492 152 T N -2.029 112.598 114.554 0.121 0.000 2.900 152 T HA 0.819 5.169 4.350 -0.000 0.000 0.295 152 T C -0.434 174.318 174.700 0.088 0.000 1.044 152 T CA -0.592 61.569 62.100 0.101 0.000 0.995 152 T CB 1.603 70.518 68.868 0.078 0.000 1.072 152 T HN 1.811 nan 8.240 nan 0.000 0.473 153 V N -1.666 118.317 119.914 0.115 0.000 2.971 153 V HA 0.807 4.926 4.120 -0.000 0.000 0.309 153 V C -3.314 172.811 176.094 0.051 0.000 1.130 153 V CA -3.052 59.286 62.300 0.064 0.000 0.964 153 V CB 1.685 33.555 31.823 0.079 0.000 1.029 153 V HN 0.734 nan 8.190 nan 0.000 0.427 154 P HA 0.470 nan 4.420 nan 0.000 0.271 154 P C -0.747 176.534 177.300 -0.031 0.000 1.216 154 P CA -0.026 63.065 63.100 -0.014 0.000 0.776 154 P CB 0.395 32.087 31.700 -0.014 0.000 0.881 155 M N 0.969 120.561 119.600 -0.013 0.000 2.531 155 M HA 0.411 4.891 4.480 -0.000 0.000 0.286 155 M C -0.502 175.846 176.300 0.080 0.000 1.232 155 M CA -1.030 54.240 55.300 -0.049 0.000 0.877 155 M CB 2.125 34.648 32.600 -0.129 0.000 1.726 155 M HN 0.239 nan 8.290 nan 0.000 0.463 156 A N 1.968 124.803 122.820 0.025 0.000 2.899 156 A HA 0.474 4.794 4.320 -0.000 0.000 0.287 156 A C -0.345 177.323 177.584 0.141 0.000 1.715 156 A CA -0.138 51.987 52.037 0.147 0.000 1.393 156 A CB -0.480 18.504 19.000 -0.026 0.000 1.070 156 A HN 0.590 nan 8.150 nan 0.000 0.587 157 V N 3.967 123.976 119.914 0.158 0.000 3.012 157 V HA 0.673 4.793 4.120 -0.000 0.000 0.307 157 V C -2.814 173.310 176.094 0.049 0.000 1.166 157 V CA -1.977 60.397 62.300 0.123 0.000 0.974 157 V CB 3.051 34.952 31.823 0.130 0.000 1.040 157 V HN 0.556 nan 8.190 nan 0.000 0.428 158 P HA 0.372 nan 4.420 nan 0.000 0.284 158 P C 0.107 177.367 177.300 -0.066 0.000 1.258 158 P CA -0.168 62.958 63.100 0.044 0.000 0.824 158 P CB 0.518 32.201 31.700 -0.029 0.000 1.038 159 H N -0.097 118.962 119.070 -0.019 0.000 2.559 159 H HA -0.002 4.554 4.556 -0.000 0.000 0.273 159 H C 0.317 175.647 175.328 0.003 0.000 1.000 159 H CA 1.246 57.267 56.048 -0.044 0.000 1.195 159 H CB -1.019 28.726 29.762 -0.027 0.000 1.368 159 H HN 0.342 nan 8.280 nan 0.000 0.592 160 T N -1.531 112.689 114.554 -0.557 0.000 3.206 160 T HA 0.307 4.657 4.350 -0.000 0.000 0.253 160 T C 0.643 175.168 174.700 -0.292 0.000 1.042 160 T CA -0.628 61.205 62.100 -0.446 0.000 0.931 160 T CB 0.403 69.001 68.868 -0.449 0.000 1.029 160 T HN 0.017 nan 8.240 nan 0.000 0.564 161 R N 1.371 121.670 120.500 -0.335 0.000 2.892 161 R HA 0.584 4.924 4.340 -0.000 0.000 0.265 161 R C -3.041 173.084 176.300 -0.292 0.000 1.025 161 R CA -2.566 53.257 56.100 -0.462 0.000 0.982 161 R CB 0.428 30.046 30.300 -1.137 0.000 1.185 161 R HN 0.079 nan 8.270 nan 0.000 0.484 162 P HA 0.145 nan 4.420 nan 0.000 0.266 162 P C -0.119 177.204 177.300 0.037 0.000 1.195 162 P CA 0.099 63.187 63.100 -0.020 0.000 0.768 162 P CB 0.369 32.108 31.700 0.064 0.000 0.838 163 I N 2.438 123.040 120.570 0.052 0.000 2.505 163 I HA -0.002 4.168 4.170 -0.000 0.000 0.287 163 I C 0.691 176.877 176.117 0.115 0.000 1.104 163 I CA 0.312 61.664 61.300 0.087 0.000 1.387 163 I CB -0.038 38.003 38.000 0.070 0.000 1.404 163 I HN 0.284 nan 8.210 nan 0.000 0.528 164 T N 8.382 123.046 114.554 0.183 0.000 2.907 164 T HA 0.473 4.823 4.350 -0.000 0.000 0.298 164 T C -0.106 174.561 174.700 -0.055 0.000 1.017 164 T CA -0.340 61.877 62.100 0.195 0.000 1.118 164 T CB 0.777 69.907 68.868 0.436 0.000 0.948 164 T HN 0.615 nan 8.240 nan 0.000 0.531 165 M N 0.888 120.457 119.600 -0.051 0.000 2.470 165 M HA 0.627 5.107 4.480 -0.000 0.000 0.285 165 M C -0.715 175.607 176.300 0.036 0.000 1.213 165 M CA -0.884 54.278 55.300 -0.230 0.000 0.901 165 M CB 2.310 34.885 32.600 -0.043 0.000 1.718 165 M HN 0.551 nan 8.290 nan 0.000 0.469 166 T N 0.695 115.202 114.554 -0.078 0.000 2.895 166 T HA 0.934 5.284 4.350 -0.000 0.000 0.283 166 T C -0.328 174.322 174.700 -0.083 0.000 1.014 166 T CA -0.537 61.615 62.100 0.088 0.000 1.037 166 T CB 1.648 70.665 68.868 0.247 0.000 1.006 166 T HN 1.022 nan 8.240 nan 0.000 0.468 167 A N 2.193 124.838 122.820 -0.292 0.000 2.401 167 A HA 0.861 5.181 4.320 -0.000 0.000 0.310 167 A C -0.745 176.656 177.584 -0.305 0.000 1.075 167 A CA -1.081 50.602 52.037 -0.589 0.000 0.746 167 A CB 0.832 19.098 19.000 -1.223 0.000 1.277 167 A HN 1.191 nan 8.150 nan 0.000 0.425 168 H N -1.003 117.851 119.070 -0.359 0.000 2.928 168 H HA 0.899 5.455 4.556 -0.000 0.000 0.371 168 H C -0.545 174.645 175.328 -0.230 0.000 1.186 168 H CA -0.499 55.420 56.048 -0.214 0.000 1.134 168 H CB 1.877 31.563 29.762 -0.125 0.000 1.824 168 H HN 0.797 nan 8.280 nan 0.000 0.554 169 S N 0.225 115.912 115.700 -0.022 0.000 2.586 169 S HA 0.110 4.580 4.470 -0.000 0.000 0.277 169 S C -0.564 174.046 174.600 0.016 0.000 1.131 169 S CA -0.516 57.655 58.200 -0.048 0.000 0.848 169 S CB 0.742 63.878 63.200 -0.107 0.000 1.091 169 S HN 0.980 nan 8.310 nan 0.000 0.453 170 N N 2.292 121.006 118.700 0.023 0.000 2.398 170 N HA 0.077 4.817 4.740 -0.000 0.000 0.188 170 N C -0.120 175.403 175.510 0.022 0.000 1.122 170 N CA 0.207 53.277 53.050 0.033 0.000 0.866 170 N CB -0.366 38.144 38.487 0.038 0.000 0.970 170 N HN 0.428 nan 8.380 nan 0.000 0.462 171 N N 0.665 119.373 118.700 0.014 0.000 2.573 171 N HA 0.240 4.980 4.740 -0.000 0.000 0.262 171 N C 0.187 175.709 175.510 0.021 0.000 1.029 171 N CA -0.497 52.563 53.050 0.017 0.000 0.882 171 N CB 1.204 39.701 38.487 0.017 0.000 1.204 171 N HN -0.041 nan 8.380 nan 0.000 0.519 172 R N 1.737 122.254 120.500 0.029 0.000 2.241 172 R HA -0.006 4.333 4.340 -0.000 0.000 0.224 172 R C 0.731 177.064 176.300 0.055 0.000 1.101 172 R CA 1.280 57.404 56.100 0.041 0.000 0.995 172 R CB 0.314 30.639 30.300 0.043 0.000 0.870 172 R HN 0.641 nan 8.270 nan 0.000 0.463 173 E N -0.110 120.119 120.200 0.047 0.000 2.268 173 E HA -0.137 4.213 4.350 -0.000 0.000 0.195 173 E C 1.447 178.090 176.600 0.072 0.000 0.995 173 E CA 0.714 57.146 56.400 0.054 0.000 0.836 173 E CB 0.133 29.858 29.700 0.041 0.000 0.763 173 E HN 0.350 nan 8.360 nan 0.000 0.491 174 L N 0.664 121.927 121.223 0.067 0.000 2.418 174 L HA 0.052 4.392 4.340 -0.000 0.000 0.218 174 L C 1.775 178.735 176.870 0.151 0.000 1.125 174 L CA 0.463 55.356 54.840 0.089 0.000 0.835 174 L CB -0.027 42.059 42.059 0.046 0.000 0.953 174 L HN 0.237 nan 8.230 nan 0.000 0.454 175 I N -4.434 116.225 120.570 0.148 0.000 3.707 175 I HA 0.176 4.346 4.170 -0.000 0.000 0.330 175 I C 1.579 177.898 176.117 0.337 0.000 1.572 175 I CA -0.065 61.395 61.300 0.267 0.000 1.104 175 I CB 0.243 38.274 38.000 0.051 0.000 1.240 175 I HN -0.014 nan 8.210 nan 0.000 0.475 176 S N -0.577 115.252 115.700 0.216 0.000 2.469 176 S HA -0.129 4.341 4.470 -0.000 0.000 0.238 176 S C 1.053 175.727 174.600 0.123 0.000 0.998 176 S CA 1.182 59.468 58.200 0.144 0.000 0.957 176 S CB -0.448 62.806 63.200 0.089 0.000 0.764 176 S HN 0.489 nan 8.310 nan 0.000 0.514 177 D N 0.386 120.867 120.400 0.136 0.000 2.347 177 D HA 0.270 4.910 4.640 -0.000 0.000 0.213 177 D C -0.394 175.768 176.300 -0.230 0.000 0.985 177 D CA 0.234 54.176 54.000 -0.097 0.000 0.879 177 D CB -0.048 40.603 40.800 -0.248 0.000 0.919 177 D HN 0.400 nan 8.370 nan 0.000 0.526 178 F N 0.737 120.727 119.950 0.067 0.000 2.425 178 F HA 0.374 4.901 4.527 -0.000 0.000 0.331 178 F C 0.691 176.531 175.800 0.066 0.000 1.085 178 F CA -0.899 57.147 58.000 0.077 0.000 1.028 178 F CB 1.088 40.148 39.000 0.101 0.000 1.177 178 F HN -0.378 nan 8.300 nan 0.000 0.487 179 Q N 2.619 122.559 119.800 0.232 0.000 2.560 179 Q HA 0.307 4.647 4.340 -0.000 0.000 0.238 179 Q C -2.440 173.656 176.000 0.161 0.000 1.079 179 Q CA -2.015 53.877 55.803 0.149 0.000 0.866 179 Q CB 0.348 29.139 28.738 0.088 0.000 1.153 179 Q HN 0.310 nan 8.270 nan 0.000 0.530 180 P HA -0.026 nan 4.420 nan 0.000 0.258 180 P C 0.156 177.522 177.300 0.110 0.000 1.214 180 P CA 0.352 63.533 63.100 0.135 0.000 0.872 180 P CB 0.236 32.000 31.700 0.106 0.000 0.890 181 S N 2.975 118.753 115.700 0.129 0.000 2.699 181 S HA 0.294 4.764 4.470 -0.000 0.000 0.251 181 S C 0.411 175.069 174.600 0.097 0.000 1.179 181 S CA -0.429 57.839 58.200 0.113 0.000 1.200 181 S CB -0.798 62.499 63.200 0.162 0.000 0.848 181 S HN 0.286 nan 8.310 nan 0.000 0.472 182 I N 0.002 120.620 120.570 0.080 0.000 3.145 182 I HA 0.647 4.817 4.170 -0.000 0.000 0.313 182 I C -0.343 175.801 176.117 0.045 0.000 1.122 182 I CA -0.906 60.431 61.300 0.061 0.000 0.987 182 I CB 2.432 40.469 38.000 0.062 0.000 1.236 182 I HN 0.162 nan 8.210 nan 0.000 0.453 183 S N 0.311 116.031 115.700 0.033 0.000 2.578 183 S HA 0.161 4.631 4.470 -0.000 0.000 0.272 183 S C -1.343 173.266 174.600 0.015 0.000 1.145 183 S CA -0.937 57.277 58.200 0.024 0.000 0.835 183 S CB 1.731 64.944 63.200 0.023 0.000 1.104 183 S HN 0.565 nan 8.310 nan 0.000 0.458 184 E N 1.463 121.669 120.200 0.009 0.000 3.557 184 E HA -0.108 4.242 4.350 -0.000 0.000 0.264 184 E C -0.322 176.278 176.600 -0.001 0.000 0.847 184 E CA 0.935 57.336 56.400 0.001 0.000 0.966 184 E CB -0.391 29.309 29.700 0.000 0.000 0.905 184 E HN 0.474 nan 8.360 nan 0.000 0.567 185 I N -0.391 120.175 120.570 -0.007 0.000 2.894 185 I HA 0.330 4.500 4.170 -0.000 0.000 0.302 185 I C -0.755 175.352 176.117 -0.016 0.000 1.188 185 I CA -1.288 60.007 61.300 -0.007 0.000 1.014 185 I CB 2.114 40.113 38.000 -0.001 0.000 1.242 185 I HN 0.102 nan 8.210 nan 0.000 0.430 186 Q N 4.065 123.858 119.800 -0.012 0.000 2.290 186 Q HA 0.589 4.929 4.340 -0.000 0.000 0.259 186 Q C -0.610 175.390 176.000 -0.001 0.000 0.941 186 Q CA -0.642 55.152 55.803 -0.015 0.000 0.912 186 Q CB 2.756 31.487 28.738 -0.012 0.000 1.244 186 Q HN 0.682 nan 8.270 nan 0.000 0.441 187 V N -0.234 119.681 119.914 0.001 0.000 2.962 187 V HA 0.663 4.783 4.120 -0.000 0.000 0.313 187 V C -2.506 173.619 176.094 0.052 0.000 1.099 187 V CA -2.401 59.922 62.300 0.038 0.000 0.971 187 V CB 1.093 32.948 31.823 0.054 0.000 1.028 187 V HN 0.548 nan 8.190 nan 0.000 0.430 188 P HA 0.411 nan 4.420 nan 0.000 0.267 188 P C 0.386 177.760 177.300 0.123 0.000 1.205 188 P CA 0.543 63.719 63.100 0.128 0.000 0.765 188 P CB 0.518 32.334 31.700 0.193 0.000 0.828 189 G N 1.625 110.467 108.800 0.071 0.000 2.569 189 G HA2 0.462 4.422 3.960 -0.000 0.000 0.249 189 G HA3 0.462 4.422 3.960 -0.000 0.000 0.249 189 G C -0.311 174.526 174.900 -0.106 0.000 1.216 189 G CA -0.366 44.732 45.100 -0.002 0.000 0.845 189 G HN 0.605 nan 8.290 nan 0.000 0.568 190 S N -0.530 114.883 115.700 -0.478 0.000 2.600 190 S HA 0.635 5.105 4.470 -0.000 0.000 0.300 190 S C 1.327 175.444 174.600 -0.805 0.000 1.087 190 S CA 0.129 57.886 58.200 -0.738 0.000 0.965 190 S CB 1.804 64.082 63.200 -1.536 0.000 1.089 190 S HN 1.348 nan 8.310 nan 0.000 0.496 191 A N 2.150 124.196 122.820 -1.290 0.000 1.927 191 A HA -0.090 4.230 4.320 -0.000 0.000 0.220 191 A C 2.307 179.562 177.584 -0.547 0.000 1.185 191 A CA 2.485 53.737 52.037 -1.308 0.000 0.639 191 A CB -1.646 16.655 19.000 -1.165 0.000 0.820 191 A HN 0.857 nan 8.150 nan 0.000 0.451 192 S N -0.063 115.439 115.700 -0.331 0.000 2.356 192 S HA -0.150 4.319 4.470 -0.000 0.000 0.223 192 S C 1.967 176.543 174.600 -0.040 0.000 1.032 192 S CA 1.320 59.487 58.200 -0.053 0.000 1.005 192 S CB -0.461 62.810 63.200 0.117 0.000 0.867 192 S HN 0.691 nan 8.310 nan 0.000 0.449 193 N N 1.299 119.909 118.700 -0.150 0.000 2.120 193 N HA -0.046 4.694 4.740 -0.000 0.000 0.188 193 N C 1.561 177.048 175.510 -0.039 0.000 1.024 193 N CA 0.723 53.718 53.050 -0.092 0.000 0.852 193 N CB -0.561 37.814 38.487 -0.187 0.000 1.003 193 N HN 0.223 nan 8.380 nan 0.000 0.424 194 L N 0.726 121.892 121.223 -0.096 0.000 2.109 194 L HA 0.035 4.375 4.340 -0.000 0.000 0.207 194 L C 2.005 178.878 176.870 0.005 0.000 1.086 194 L CA 0.912 55.764 54.840 0.020 0.000 0.760 194 L CB -0.884 41.208 42.059 0.056 0.000 0.910 194 L HN 0.078 nan 8.230 nan 0.000 0.437 195 L N -0.005 121.144 121.223 -0.124 0.000 2.013 195 L HA -0.260 4.080 4.340 -0.000 0.000 0.212 195 L C 2.486 179.274 176.870 -0.138 0.000 1.073 195 L CA 2.349 57.068 54.840 -0.201 0.000 0.753 195 L CB -0.915 40.909 42.059 -0.391 0.000 0.890 195 L HN 0.550 nan 8.230 nan 0.000 0.432 196 E N -1.871 118.291 120.200 -0.065 0.000 2.051 196 E HA -0.317 4.032 4.350 -0.000 0.000 0.192 196 E C 2.280 178.934 176.600 0.089 0.000 0.991 196 E CA 1.540 57.962 56.400 0.037 0.000 0.799 196 E CB -0.479 29.309 29.700 0.147 0.000 0.748 196 E HN 0.620 nan 8.360 nan 0.000 0.449 197 Y N 1.433 121.730 120.300 -0.004 0.000 2.145 197 Y HA -0.174 4.376 4.550 -0.000 0.000 0.286 197 Y C 2.251 178.175 175.900 0.040 0.000 1.145 197 Y CA 1.745 59.854 58.100 0.014 0.000 1.148 197 Y CB -0.063 38.401 38.460 0.006 0.000 0.981 197 Y HN -0.045 nan 8.280 nan 0.000 0.507 198 R N -0.490 119.984 120.500 -0.043 0.000 2.081 198 R HA -0.160 4.180 4.340 -0.000 0.000 0.235 198 R C 2.238 178.570 176.300 0.054 0.000 1.131 198 R CA 1.565 57.640 56.100 -0.042 0.000 0.960 198 R CB -0.681 29.637 30.300 0.030 0.000 0.856 198 R HN 0.433 nan 8.270 nan 0.000 0.436 199 M N 0.213 119.819 119.600 0.009 0.000 2.108 199 M HA -0.138 4.342 4.480 -0.000 0.000 0.261 199 M C 2.406 178.793 176.300 0.145 0.000 1.066 199 M CA 1.779 57.121 55.300 0.070 0.000 1.107 199 M CB -0.938 31.639 32.600 -0.039 0.000 1.356 199 M HN 0.120 nan 8.290 nan 0.000 0.406 200 A N -0.146 122.690 122.820 0.025 0.000 1.902 200 A HA -0.200 4.119 4.320 -0.000 0.000 0.217 200 A C 2.015 179.545 177.584 -0.089 0.000 1.181 200 A CA 1.501 53.529 52.037 -0.015 0.000 0.623 200 A CB -0.775 18.208 19.000 -0.028 0.000 0.818 200 A HN 0.611 nan 8.150 nan 0.000 0.443 201 Q N -1.280 118.396 119.800 -0.206 0.000 2.234 201 Q HA -0.203 4.137 4.340 -0.000 0.000 0.206 201 Q C 0.807 176.650 176.000 -0.262 0.000 0.980 201 Q CA 1.570 57.203 55.803 -0.283 0.000 0.869 201 Q CB -0.195 28.304 28.738 -0.399 0.000 0.912 201 Q HN 0.890 nan 8.270 nan 0.000 0.436 202 H N -1.672 117.349 119.070 -0.082 0.000 2.519 202 H HA 0.235 4.791 4.556 -0.000 0.000 0.289 202 H C 0.859 176.075 175.328 -0.187 0.000 1.040 202 H CA 0.475 56.477 56.048 -0.078 0.000 1.165 202 H CB 0.633 30.405 29.762 0.017 0.000 1.462 202 H HN 0.381 nan 8.280 nan 0.000 0.555 203 G N 0.308 109.064 108.800 -0.073 0.000 2.159 203 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.256 203 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.256 203 G C -0.034 174.781 174.900 -0.141 0.000 0.977 203 G CA -0.186 44.841 45.100 -0.121 0.000 0.652 203 G HN 0.472 nan 8.290 nan 0.000 0.531 204 H N 0.650 119.727 119.070 0.011 0.000 2.629 204 H HA 0.345 4.900 4.556 -0.000 0.000 0.357 204 H C 0.605 175.932 175.328 -0.001 0.000 1.121 204 H CA 0.277 56.327 56.048 0.003 0.000 1.406 204 H CB 1.098 30.856 29.762 -0.007 0.000 1.456 204 H HN 0.543 nan 8.280 nan 0.000 0.579 205 E N 2.286 122.563 120.200 0.128 0.000 2.290 205 E HA 0.299 4.648 4.350 -0.000 0.000 0.277 205 E C -0.787 175.851 176.600 0.063 0.000 1.035 205 E CA -0.639 55.803 56.400 0.070 0.000 0.873 205 E CB 0.500 30.231 29.700 0.053 0.000 1.029 205 E HN 0.393 nan 8.360 nan 0.000 0.419 206 V N 1.977 121.914 119.914 0.038 0.000 2.876 206 V HA 0.829 4.949 4.120 -0.000 0.000 0.312 206 V C -0.950 175.121 176.094 -0.039 0.000 1.085 206 V CA -0.809 61.505 62.300 0.023 0.000 0.945 206 V CB 1.675 33.528 31.823 0.050 0.000 1.017 206 V HN 0.500 nan 8.190 nan 0.000 0.428 207 V N 2.251 122.100 119.914 -0.107 0.000 3.087 207 V HA 1.018 5.138 4.120 -0.000 0.000 0.306 207 V C 0.051 175.841 176.094 -0.505 0.000 1.187 207 V CA 0.551 62.657 62.300 -0.323 0.000 0.999 207 V CB 2.250 33.852 31.823 -0.368 0.000 1.049 207 V HN 1.676 nan 8.190 nan 0.000 0.431 208 G N 3.167 111.388 108.800 -0.964 0.000 2.612 208 G HA2 0.759 4.719 3.960 -0.000 0.000 0.298 208 G HA3 0.759 4.719 3.960 -0.000 0.000 0.298 208 G C -1.945 172.119 174.900 -1.392 0.000 1.336 208 G CA -0.548 43.928 45.100 -1.041 0.000 0.953 208 G HN 0.565 nan 8.290 nan 0.000 0.482 209 F N 0.380 120.104 119.950 -0.378 0.000 2.529 209 F HA 0.509 5.036 4.527 -0.000 0.000 0.320 209 F C 0.227 175.958 175.800 -0.114 0.000 1.118 209 F CA -0.721 57.115 58.000 -0.274 0.000 0.915 209 F CB 3.171 42.053 39.000 -0.197 0.000 1.161 209 F HN 0.246 nan 8.300 nan 0.000 0.445 210 T N 3.290 117.906 114.554 0.103 0.000 2.893 210 T HA 0.307 4.657 4.350 -0.000 0.000 0.324 210 T C -0.581 174.101 174.700 -0.031 0.000 1.082 210 T CA -0.439 61.725 62.100 0.107 0.000 0.983 210 T CB 1.206 70.190 68.868 0.194 0.000 1.005 210 T HN 0.406 nan 8.240 nan 0.000 0.475 211 V N 4.727 124.637 119.914 -0.007 0.000 2.649 211 V HA 0.331 4.451 4.120 -0.000 0.000 0.292 211 V C -0.410 175.686 176.094 0.004 0.000 1.055 211 V CA -0.329 61.925 62.300 -0.076 0.000 1.023 211 V CB 0.482 32.310 31.823 0.007 0.000 0.992 211 V HN 0.911 nan 8.190 nan 0.000 0.480 212 H N 4.196 123.315 119.070 0.081 0.000 2.488 212 H HA 0.592 5.148 4.556 -0.000 0.000 0.322 212 H C -0.588 174.753 175.328 0.022 0.000 1.078 212 H CA -0.938 55.140 56.048 0.049 0.000 1.260 212 H CB 1.681 31.477 29.762 0.055 0.000 1.425 212 H HN 0.510 nan 8.280 nan 0.000 0.471 213 V N 5.401 125.375 119.914 0.099 0.000 2.448 213 V HA 0.206 4.326 4.120 -0.000 0.000 0.295 213 V C -2.201 173.796 176.094 -0.162 0.000 1.025 213 V CA -2.410 59.861 62.300 -0.048 0.000 0.859 213 V CB 1.516 33.299 31.823 -0.066 0.000 0.988 213 V HN 0.684 nan 8.190 nan 0.000 0.431 214 P HA -0.063 nan 4.420 nan 0.000 0.261 214 P C 0.931 177.918 177.300 -0.522 0.000 1.165 214 P CA 0.413 63.196 63.100 -0.528 0.000 0.759 214 P CB 0.211 31.287 31.700 -1.041 0.000 0.772 215 H N 3.024 121.921 119.070 -0.289 0.000 2.457 215 H HA -0.198 4.358 4.556 -0.000 0.000 0.297 215 H C 1.170 176.420 175.328 -0.131 0.000 1.092 215 H CA 1.676 57.629 56.048 -0.158 0.000 1.309 215 H CB -1.141 28.587 29.762 -0.058 0.000 1.382 215 H HN 0.564 nan 8.280 nan 0.000 0.535 216 Y N 0.097 120.106 120.300 -0.486 0.000 2.578 216 Y HA 0.316 4.866 4.550 -0.000 0.000 0.297 216 Y C 1.641 177.397 175.900 -0.241 0.000 1.176 216 Y CA -0.150 57.759 58.100 -0.318 0.000 1.315 216 Y CB -0.357 37.896 38.460 -0.345 0.000 1.031 216 Y HN 0.065 nan 8.280 nan 0.000 0.524 217 L N -0.715 120.240 121.223 -0.446 0.000 2.858 217 L HA 0.149 4.489 4.340 -0.000 0.000 0.251 217 L C 1.661 178.360 176.870 -0.285 0.000 1.149 217 L CA 0.091 54.701 54.840 -0.382 0.000 0.955 217 L CB -0.021 41.634 42.059 -0.673 0.000 1.289 217 L HN 0.111 nan 8.230 nan 0.000 0.542 218 T N 0.148 114.572 114.554 -0.216 0.000 2.653 218 T HA -0.267 4.083 4.350 -0.000 0.000 0.268 218 T C 1.276 175.874 174.700 -0.171 0.000 1.035 218 T CA 1.607 63.615 62.100 -0.153 0.000 1.154 218 T CB -0.153 68.673 68.868 -0.071 0.000 0.862 218 T HN 0.401 nan 8.240 nan 0.000 0.441 219 Q N 0.874 120.600 119.800 -0.124 0.000 2.286 219 Q HA 0.245 4.585 4.340 -0.000 0.000 0.281 219 Q C -0.589 175.336 176.000 -0.124 0.000 0.897 219 Q CA -0.046 55.720 55.803 -0.062 0.000 1.023 219 Q CB 0.538 29.298 28.738 0.036 0.000 1.151 219 Q HN 0.258 nan 8.270 nan 0.000 0.445 220 T N -0.168 114.156 114.554 -0.383 0.000 2.909 220 T HA 0.175 4.524 4.350 -0.000 0.000 0.299 220 T C -0.936 173.508 174.700 -0.426 0.000 1.073 220 T CA -0.860 61.092 62.100 -0.247 0.000 0.999 220 T CB 1.675 70.466 68.868 -0.127 0.000 1.098 220 T HN -0.005 nan 8.240 nan 0.000 0.477 221 D N 2.050 122.431 120.400 -0.032 0.000 2.412 221 D HA 0.108 4.748 4.640 -0.000 0.000 0.257 221 D C -0.918 175.437 176.300 0.092 0.000 1.217 221 D CA 0.602 54.659 54.000 0.095 0.000 0.897 221 D CB 0.082 40.979 40.800 0.162 0.000 1.132 221 D HN 0.379 nan 8.370 nan 0.000 0.493 222 Y N 4.571 124.820 120.300 -0.084 0.000 2.863 222 Y HA 0.300 4.850 4.550 -0.000 0.000 0.348 222 Y C -2.004 173.870 175.900 -0.043 0.000 1.028 222 Y CA -2.559 55.496 58.100 -0.074 0.000 1.213 222 Y CB 1.432 39.827 38.460 -0.108 0.000 1.120 222 Y HN 0.254 nan 8.280 nan 0.000 0.598 223 P HA -0.171 nan 4.420 nan 0.000 0.219 223 P C 1.392 178.506 177.300 -0.309 0.000 1.146 223 P CA 1.906 64.885 63.100 -0.202 0.000 0.808 223 P CB 0.281 31.885 31.700 -0.161 0.000 0.779 224 A N 0.161 122.628 122.820 -0.589 0.000 1.978 224 A HA -0.138 4.181 4.320 -0.000 0.000 0.220 224 A C 2.299 179.729 177.584 -0.257 0.000 1.170 224 A CA 2.040 53.792 52.037 -0.475 0.000 0.636 224 A CB -1.459 17.146 19.000 -0.658 0.000 0.810 224 A HN 0.229 nan 8.150 nan 0.000 0.448 225 A N -0.313 122.397 122.820 -0.184 0.000 1.929 225 A HA 0.247 4.566 4.320 -0.000 0.000 0.216 225 A C 2.479 180.047 177.584 -0.027 0.000 1.176 225 A CA 1.802 53.842 52.037 0.005 0.000 0.628 225 A CB -0.895 18.194 19.000 0.148 0.000 0.816 225 A HN 0.983 nan 8.150 nan 0.000 0.444 226 A N -0.547 122.244 122.820 -0.048 0.000 1.898 226 A HA -0.212 4.108 4.320 -0.000 0.000 0.216 226 A C 2.218 179.756 177.584 -0.077 0.000 1.181 226 A CA 1.781 53.795 52.037 -0.039 0.000 0.620 226 A CB -0.640 18.343 19.000 -0.030 0.000 0.819 226 A HN 0.662 nan 8.150 nan 0.000 0.442 227 Q N -0.334 119.392 119.800 -0.124 0.000 2.096 227 Q HA -0.168 4.172 4.340 -0.000 0.000 0.204 227 Q C 2.146 178.080 176.000 -0.111 0.000 0.982 227 Q CA 1.830 57.548 55.803 -0.140 0.000 0.850 227 Q CB -0.391 28.247 28.738 -0.166 0.000 0.901 227 Q HN 0.579 nan 8.270 nan 0.000 0.422 228 A N 0.958 123.720 122.820 -0.096 0.000 1.883 228 A HA -0.187 4.133 4.320 -0.000 0.000 0.217 228 A C 2.092 179.613 177.584 -0.105 0.000 1.186 228 A CA 1.469 53.455 52.037 -0.085 0.000 0.624 228 A CB -0.801 18.167 19.000 -0.054 0.000 0.822 228 A HN 0.472 nan 8.150 nan 0.000 0.444 229 L N -0.767 120.407 121.223 -0.082 0.000 2.017 229 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 229 L C 2.563 179.365 176.870 -0.113 0.000 1.073 229 L CA 1.231 56.019 54.840 -0.087 0.000 0.745 229 L CB -0.482 41.565 42.059 -0.021 0.000 0.894 229 L HN 0.377 nan 8.230 nan 0.000 0.432 230 L N -0.786 120.389 121.223 -0.080 0.000 2.201 230 L HA -0.173 4.167 4.340 -0.000 0.000 0.212 230 L C 2.435 179.242 176.870 -0.104 0.000 1.105 230 L CA 0.985 55.784 54.840 -0.069 0.000 0.775 230 L CB -0.410 41.630 42.059 -0.033 0.000 0.913 230 L HN 0.315 nan 8.230 nan 0.000 0.440 231 E N -0.329 119.799 120.200 -0.120 0.000 2.106 231 E HA -0.274 4.076 4.350 -0.000 0.000 0.192 231 E C 2.130 178.632 176.600 -0.163 0.000 0.984 231 E CA 0.974 57.300 56.400 -0.122 0.000 0.806 231 E CB 0.079 29.712 29.700 -0.112 0.000 0.750 231 E HN 0.272 nan 8.360 nan 0.000 0.458 232 Q N 0.464 120.118 119.800 -0.243 0.000 2.119 232 Q HA -0.108 4.232 4.340 -0.000 0.000 0.201 232 Q C 2.037 177.837 176.000 -0.334 0.000 0.972 232 Q CA 1.094 56.652 55.803 -0.408 0.000 0.847 232 Q CB -0.109 28.155 28.738 -0.790 0.000 0.903 232 Q HN 0.115 nan 8.270 nan 0.000 0.433 233 V N 0.797 120.581 119.914 -0.218 0.000 2.287 233 V HA -0.312 3.808 4.120 -0.000 0.000 0.248 233 V C 2.304 178.327 176.094 -0.119 0.000 1.053 233 V CA 1.884 64.122 62.300 -0.103 0.000 1.027 233 V CB -1.462 30.316 31.823 -0.076 0.000 0.646 233 V HN 0.496 nan 8.190 nan 0.000 0.447 234 A N -0.192 122.547 122.820 -0.134 0.000 1.892 234 A HA -0.327 3.993 4.320 -0.000 0.000 0.218 234 A C 2.341 179.869 177.584 -0.094 0.000 1.188 234 A CA 2.554 54.515 52.037 -0.126 0.000 0.631 234 A CB -0.536 18.402 19.000 -0.104 0.000 0.822 234 A HN 0.557 nan 8.150 nan 0.000 0.447 235 K N -1.319 119.028 120.400 -0.087 0.000 1.984 235 K HA -0.120 4.200 4.320 -0.000 0.000 0.209 235 K C 2.139 178.728 176.600 -0.018 0.000 1.046 235 K CA 1.920 58.174 56.287 -0.056 0.000 0.934 235 K CB -0.418 32.041 32.500 -0.068 0.000 0.717 235 K HN 0.427 nan 8.250 nan 0.000 0.438 236 T N -0.405 114.151 114.554 0.004 0.000 2.746 236 T HA -0.097 4.252 4.350 -0.000 0.000 0.267 236 T C 1.603 176.328 174.700 0.042 0.000 1.039 236 T CA 1.451 63.600 62.100 0.081 0.000 1.142 236 T CB -0.301 68.704 68.868 0.228 0.000 0.866 236 T HN 0.514 nan 8.240 nan 0.000 0.444 237 G N 0.142 108.940 108.800 -0.004 0.000 2.985 237 G HA2 0.208 4.168 3.960 -0.000 0.000 0.209 237 G HA3 0.208 4.168 3.960 -0.000 0.000 0.209 237 G C 0.444 175.311 174.900 -0.056 0.000 1.165 237 G CA 0.278 45.357 45.100 -0.035 0.000 0.776 237 G HN 0.362 nan 8.290 nan 0.000 0.541 238 S N -0.926 114.745 115.700 -0.048 0.000 3.628 238 S HA -0.149 4.321 4.470 -0.000 0.000 0.373 238 S C 0.119 174.674 174.600 -0.075 0.000 0.968 238 S CA 0.436 58.609 58.200 -0.045 0.000 1.215 238 S CB -1.709 61.479 63.200 -0.020 0.000 0.912 238 S HN 0.427 nan 8.310 nan 0.000 0.495 239 L N 0.668 121.818 121.223 -0.123 0.000 2.342 239 L HA 0.480 4.820 4.340 -0.000 0.000 0.271 239 L C 0.518 177.320 176.870 -0.114 0.000 1.008 239 L CA -0.664 54.074 54.840 -0.170 0.000 0.818 239 L CB 1.434 43.267 42.059 -0.378 0.000 1.296 239 L HN 0.226 nan 8.230 nan 0.000 0.427 240 Q N 3.722 123.478 119.800 -0.074 0.000 2.398 240 Q HA 0.503 4.842 4.340 -0.000 0.000 0.251 240 Q C -1.268 174.720 176.000 -0.021 0.000 0.999 240 Q CA -0.279 55.501 55.803 -0.038 0.000 0.874 240 Q CB 1.553 30.284 28.738 -0.013 0.000 1.215 240 Q HN 0.443 nan 8.270 nan 0.000 0.470 241 L N 4.606 125.814 121.223 -0.024 0.000 2.307 241 L HA 0.500 4.840 4.340 -0.000 0.000 0.284 241 L C -2.134 174.765 176.870 0.048 0.000 1.023 241 L CA -2.270 52.582 54.840 0.019 0.000 0.810 241 L CB 1.141 43.202 42.059 0.004 0.000 1.231 241 L HN 0.357 nan 8.230 nan 0.000 0.423 242 P HA 0.252 nan 4.420 nan 0.000 0.280 242 P C 0.123 177.541 177.300 0.196 0.000 1.386 242 P CA -0.200 62.958 63.100 0.097 0.000 0.899 242 P CB 0.688 32.433 31.700 0.075 0.000 1.098 243 L N 1.493 122.770 121.223 0.090 0.000 2.693 243 L HA 0.201 4.541 4.340 -0.000 0.000 0.235 243 L C 2.182 179.021 176.870 -0.052 0.000 1.127 243 L CA 0.050 54.884 54.840 -0.010 0.000 0.914 243 L CB -0.346 41.654 42.059 -0.098 0.000 1.193 243 L HN 0.232 nan 8.230 nan 0.000 0.502 244 A N 0.946 123.772 122.820 0.009 0.000 1.881 244 A HA -0.241 4.079 4.320 -0.000 0.000 0.219 244 A C 2.269 179.846 177.584 -0.011 0.000 1.215 244 A CA 2.564 54.599 52.037 -0.004 0.000 0.648 244 A CB -0.893 18.116 19.000 0.014 0.000 0.832 244 A HN 0.179 nan 8.150 nan 0.000 0.455 245 V N -0.605 119.334 119.914 0.041 0.000 2.427 245 V HA -0.198 3.922 4.120 -0.000 0.000 0.248 245 V C 2.467 178.545 176.094 -0.026 0.000 1.051 245 V CA 1.836 64.162 62.300 0.044 0.000 1.048 245 V CB -0.736 31.156 31.823 0.116 0.000 0.666 245 V HN 0.588 nan 8.190 nan 0.000 0.456 246 L N 0.950 122.074 121.223 -0.165 0.000 2.083 246 L HA -0.056 4.284 4.340 -0.000 0.000 0.209 246 L C 2.408 179.161 176.870 -0.195 0.000 1.083 246 L CA 2.342 56.998 54.840 -0.305 0.000 0.752 246 L CB -0.903 40.719 42.059 -0.728 0.000 0.899 246 L HN 0.219 nan 8.230 nan 0.000 0.433 247 A N -0.971 121.752 122.820 -0.161 0.000 1.930 247 A HA -0.201 4.119 4.320 -0.000 0.000 0.217 247 A C 2.225 179.755 177.584 -0.090 0.000 1.175 247 A CA 1.436 53.400 52.037 -0.123 0.000 0.627 247 A CB -0.627 18.315 19.000 -0.097 0.000 0.815 247 A HN 0.506 nan 8.150 nan 0.000 0.443 248 E N 0.359 120.520 120.200 -0.065 0.000 2.085 248 E HA -0.133 4.217 4.350 -0.000 0.000 0.194 248 E C 1.989 178.560 176.600 -0.049 0.000 0.994 248 E CA 1.659 58.032 56.400 -0.044 0.000 0.801 248 E CB -0.393 29.292 29.700 -0.025 0.000 0.743 248 E HN 0.505 nan 8.360 nan 0.000 0.453 249 A N 0.441 123.226 122.820 -0.058 0.000 1.930 249 A HA 0.032 4.352 4.320 -0.000 0.000 0.217 249 A C 2.402 179.936 177.584 -0.085 0.000 1.175 249 A CA 1.742 53.746 52.037 -0.056 0.000 0.627 249 A CB -0.874 18.097 19.000 -0.047 0.000 0.815 249 A HN 0.370 nan 8.150 nan 0.000 0.443 250 A N -0.002 122.742 122.820 -0.128 0.000 1.902 250 A HA 0.148 4.467 4.320 -0.000 0.000 0.217 250 A C 2.487 179.991 177.584 -0.134 0.000 1.181 250 A CA 2.087 54.010 52.037 -0.189 0.000 0.623 250 A CB -0.964 17.897 19.000 -0.232 0.000 0.818 250 A HN 0.999 nan 8.150 nan 0.000 0.443 251 A N -0.370 122.398 122.820 -0.087 0.000 1.877 251 A HA -0.162 4.158 4.320 -0.000 0.000 0.216 251 A C 1.905 179.473 177.584 -0.027 0.000 1.186 251 A CA 1.757 53.765 52.037 -0.048 0.000 0.620 251 A CB -0.594 18.383 19.000 -0.038 0.000 0.822 251 A HN 0.595 nan 8.150 nan 0.000 0.443 252 E N -0.552 119.631 120.200 -0.029 0.000 2.049 252 E HA -0.177 4.173 4.350 -0.000 0.000 0.198 252 E C 1.993 178.589 176.600 -0.006 0.000 1.007 252 E CA 1.724 58.116 56.400 -0.014 0.000 0.809 252 E CB -0.265 29.426 29.700 -0.014 0.000 0.749 252 E HN 0.365 nan 8.360 nan 0.000 0.450 253 V N 0.491 120.396 119.914 -0.015 0.000 2.358 253 V HA -0.269 3.851 4.120 -0.000 0.000 0.246 253 V C 2.370 178.488 176.094 0.040 0.000 1.047 253 V CA 1.943 64.249 62.300 0.010 0.000 1.035 253 V CB -0.480 31.345 31.823 0.002 0.000 0.658 253 V HN 0.244 nan 8.190 nan 0.000 0.452 254 Q N 0.685 120.506 119.800 0.035 0.000 2.077 254 Q HA -0.220 4.120 4.340 -0.000 0.000 0.206 254 Q C 2.144 178.193 176.000 0.081 0.000 0.989 254 Q CA 2.516 58.379 55.803 0.100 0.000 0.853 254 Q CB -0.644 28.140 28.738 0.077 0.000 0.907 254 Q HN 0.599 nan 8.270 nan 0.000 0.418 255 A N 0.330 123.177 122.820 0.045 0.000 1.933 255 A HA -0.213 4.107 4.320 -0.000 0.000 0.218 255 A C 1.956 179.557 177.584 0.028 0.000 1.175 255 A CA 1.789 53.848 52.037 0.037 0.000 0.628 255 A CB -0.467 18.544 19.000 0.020 0.000 0.814 255 A HN 0.395 nan 8.150 nan 0.000 0.444 256 K N -0.756 119.653 120.400 0.016 0.000 2.217 256 K HA 0.066 4.386 4.320 -0.000 0.000 0.202 256 K C 1.635 178.227 176.600 -0.014 0.000 1.051 256 K CA 1.063 57.352 56.287 0.003 0.000 0.952 256 K CB -0.212 32.289 32.500 0.003 0.000 0.736 256 K HN 0.554 nan 8.250 nan 0.000 0.453 257 I N 1.066 121.616 120.570 -0.034 0.000 2.333 257 I HA -0.210 3.960 4.170 -0.000 0.000 0.246 257 I C 1.596 177.672 176.117 -0.068 0.000 1.106 257 I CA 0.946 62.170 61.300 -0.128 0.000 1.411 257 I CB -0.123 37.676 38.000 -0.334 0.000 1.082 257 I HN 0.055 nan 8.210 nan 0.000 0.420 258 D N 0.917 121.353 120.400 0.060 0.000 2.149 258 D HA -0.199 4.440 4.640 -0.000 0.000 0.198 258 D C 2.028 178.363 176.300 0.057 0.000 0.990 258 D CA 1.257 55.344 54.000 0.144 0.000 0.839 258 D CB -0.096 40.789 40.800 0.142 0.000 0.948 258 D HN 0.401 nan 8.370 nan 0.000 0.460 259 E N 0.422 120.637 120.200 0.026 0.000 2.047 259 E HA -0.150 4.200 4.350 -0.000 0.000 0.191 259 E C 2.183 178.780 176.600 -0.004 0.000 0.987 259 E CA 0.695 57.101 56.400 0.010 0.000 0.799 259 E CB 0.028 29.731 29.700 0.005 0.000 0.752 259 E HN 0.313 nan 8.360 nan 0.000 0.449 260 Q N 0.012 119.801 119.800 -0.018 0.000 2.197 260 Q HA -0.180 4.160 4.340 -0.000 0.000 0.207 260 Q C 2.255 178.233 176.000 -0.036 0.000 0.984 260 Q CA 1.254 57.037 55.803 -0.034 0.000 0.869 260 Q CB -0.005 28.701 28.738 -0.054 0.000 0.906 260 Q HN 0.179 nan 8.270 nan 0.000 0.426 261 V N 0.806 120.708 119.914 -0.021 0.000 2.307 261 V HA -0.243 3.877 4.120 -0.000 0.000 0.245 261 V C 2.002 178.089 176.094 -0.011 0.000 1.045 261 V CA 1.722 64.013 62.300 -0.016 0.000 1.024 261 V CB -0.351 31.495 31.823 0.038 0.000 0.651 261 V HN 0.384 nan 8.190 nan 0.000 0.449 262 Q N -0.789 119.011 119.800 0.000 0.000 2.488 262 Q HA 0.015 4.355 4.340 -0.000 0.000 0.211 262 Q C 2.082 178.077 176.000 -0.008 0.000 0.967 262 Q CA 1.046 56.847 55.803 -0.002 0.000 0.926 262 Q CB -0.060 28.680 28.738 0.004 0.000 0.992 262 Q HN 0.679 nan 8.270 nan 0.000 0.506 263 A N 0.158 122.970 122.820 -0.013 0.000 2.095 263 A HA 0.059 4.379 4.320 -0.000 0.000 0.212 263 A C 1.090 178.663 177.584 -0.018 0.000 1.162 263 A CA 0.212 52.241 52.037 -0.014 0.000 0.753 263 A CB 0.559 19.551 19.000 -0.014 0.000 0.840 263 A HN 0.101 nan 8.150 nan 0.000 0.468 264 S N -0.897 114.788 115.700 -0.025 0.000 2.707 264 S HA 0.549 5.019 4.470 -0.000 0.000 0.312 264 S C 0.914 175.496 174.600 -0.030 0.000 1.116 264 S CA -0.021 58.162 58.200 -0.029 0.000 1.078 264 S CB 1.136 64.312 63.200 -0.038 0.000 0.997 264 S HN 0.673 nan 8.310 nan 0.000 0.477 265 A N 4.412 127.218 122.820 -0.023 0.000 1.948 265 A HA -0.097 4.223 4.320 -0.000 0.000 0.220 265 A C 1.800 179.368 177.584 -0.027 0.000 1.177 265 A CA 2.026 54.051 52.037 -0.021 0.000 0.636 265 A CB -0.691 18.299 19.000 -0.016 0.000 0.815 265 A HN 0.799 nan 8.150 nan 0.000 0.449 266 E N -0.509 119.673 120.200 -0.030 0.000 2.051 266 E HA -0.105 4.245 4.350 -0.000 0.000 0.192 266 E C 2.036 178.605 176.600 -0.052 0.000 0.991 266 E CA 1.338 57.717 56.400 -0.034 0.000 0.799 266 E CB -0.386 29.295 29.700 -0.032 0.000 0.748 266 E HN 0.341 nan 8.360 nan 0.000 0.449 267 V N 0.968 120.843 119.914 -0.065 0.000 2.295 267 V HA -0.285 3.835 4.120 -0.000 0.000 0.246 267 V C 2.238 178.273 176.094 -0.098 0.000 1.049 267 V CA 1.784 64.022 62.300 -0.102 0.000 1.024 267 V CB -0.938 30.817 31.823 -0.113 0.000 0.648 267 V HN 0.360 nan 8.190 nan 0.000 0.447 268 A N -0.832 121.951 122.820 -0.062 0.000 1.917 268 A HA -0.341 3.979 4.320 -0.000 0.000 0.219 268 A C 2.201 179.760 177.584 -0.041 0.000 1.182 268 A CA 2.303 54.313 52.037 -0.044 0.000 0.633 268 A CB -0.549 18.435 19.000 -0.026 0.000 0.819 268 A HN 0.633 nan 8.150 nan 0.000 0.448 269 Q N -0.684 119.094 119.800 -0.037 0.000 2.050 269 Q HA -0.121 4.219 4.340 -0.000 0.000 0.202 269 Q C 2.207 178.190 176.000 -0.028 0.000 0.980 269 Q CA 1.656 57.444 55.803 -0.026 0.000 0.840 269 Q CB -0.397 28.329 28.738 -0.019 0.000 0.898 269 Q HN 0.502 nan 8.270 nan 0.000 0.424 270 V N 0.351 120.236 119.914 -0.048 0.000 2.250 270 V HA -0.302 3.818 4.120 -0.000 0.000 0.250 270 V C 2.265 178.327 176.094 -0.052 0.000 1.060 270 V CA 1.851 64.119 62.300 -0.054 0.000 1.030 270 V CB -0.650 31.110 31.823 -0.105 0.000 0.643 270 V HN 0.214 nan 8.190 nan 0.000 0.445 271 V N 0.061 119.921 119.914 -0.090 0.000 2.343 271 V HA -0.244 3.876 4.120 -0.000 0.000 0.247 271 V C 2.702 178.790 176.094 -0.010 0.000 1.051 271 V CA 1.903 64.170 62.300 -0.055 0.000 1.036 271 V CB -1.228 30.561 31.823 -0.058 0.000 0.654 271 V HN 0.574 nan 8.190 nan 0.000 0.451 272 A N 0.236 123.047 122.820 -0.015 0.000 1.917 272 A HA -0.215 4.105 4.320 -0.000 0.000 0.219 272 A C 2.441 180.036 177.584 0.018 0.000 1.182 272 A CA 2.384 54.420 52.037 -0.002 0.000 0.633 272 A CB -0.870 18.128 19.000 -0.004 0.000 0.819 272 A HN 0.602 nan 8.150 nan 0.000 0.448 273 A N -0.515 122.317 122.820 0.020 0.000 1.933 273 A HA -0.043 4.277 4.320 -0.000 0.000 0.218 273 A C 2.175 179.796 177.584 0.063 0.000 1.175 273 A CA 1.535 53.594 52.037 0.037 0.000 0.628 273 A CB -0.555 18.464 19.000 0.032 0.000 0.814 273 A HN 0.491 nan 8.150 nan 0.000 0.444 274 L N -0.937 120.331 121.223 0.075 0.000 2.093 274 L HA -0.177 4.163 4.340 -0.000 0.000 0.208 274 L C 2.539 179.478 176.870 0.115 0.000 1.085 274 L CA 1.470 56.378 54.840 0.113 0.000 0.755 274 L CB -0.548 41.600 42.059 0.149 0.000 0.904 274 L HN 0.453 nan 8.230 nan 0.000 0.435 275 E N -0.141 120.100 120.200 0.069 0.000 2.118 275 E HA -0.226 4.123 4.350 -0.000 0.000 0.195 275 E C 2.340 179.009 176.600 0.115 0.000 0.992 275 E CA 0.988 57.427 56.400 0.065 0.000 0.804 275 E CB -0.017 29.690 29.700 0.010 0.000 0.741 275 E HN 0.370 nan 8.360 nan 0.000 0.458 276 R N 0.491 121.045 120.500 0.090 0.000 2.075 276 R HA -0.131 4.209 4.340 -0.000 0.000 0.232 276 R C 2.411 178.780 176.300 0.114 0.000 1.126 276 R CA 1.326 57.479 56.100 0.088 0.000 0.963 276 R CB -0.108 30.228 30.300 0.061 0.000 0.858 276 R HN 0.250 nan 8.270 nan 0.000 0.435 277 Q N -0.646 119.228 119.800 0.123 0.000 2.016 277 Q HA -0.209 4.131 4.340 -0.000 0.000 0.200 277 Q C 1.885 177.992 176.000 0.179 0.000 0.978 277 Q CA 1.701 57.581 55.803 0.130 0.000 0.833 277 Q CB -0.264 28.537 28.738 0.105 0.000 0.895 277 Q HN 0.371 nan 8.270 nan 0.000 0.427 278 Y N 2.083 122.428 120.300 0.075 0.000 2.114 278 Y HA -0.316 4.233 4.550 -0.000 0.000 0.282 278 Y C 1.741 177.726 175.900 0.141 0.000 1.165 278 Y CA 1.917 60.074 58.100 0.095 0.000 1.148 278 Y CB -0.049 38.446 38.460 0.059 0.000 0.972 278 Y HN 0.132 nan 8.280 nan 0.000 0.504 279 D N -0.028 120.570 120.400 0.329 0.000 2.144 279 D HA -0.168 4.471 4.640 -0.000 0.000 0.199 279 D C 2.236 178.600 176.300 0.107 0.000 0.984 279 D CA 1.328 55.458 54.000 0.216 0.000 0.834 279 D CB -0.530 40.374 40.800 0.172 0.000 0.955 279 D HN 0.519 nan 8.370 nan 0.000 0.465 280 A N 0.454 123.338 122.820 0.108 0.000 1.873 280 A HA -0.156 4.164 4.320 -0.000 0.000 0.215 280 A C 2.115 179.734 177.584 0.058 0.000 1.186 280 A CA 0.949 53.030 52.037 0.073 0.000 0.616 280 A CB -1.047 18.002 19.000 0.081 0.000 0.823 280 A HN 0.269 nan 8.150 nan 0.000 0.442 281 F N 0.777 120.686 119.950 -0.069 0.000 2.171 281 F HA -0.169 4.358 4.527 -0.000 0.000 0.300 281 F C 1.780 177.500 175.800 -0.133 0.000 1.090 281 F CA 1.428 59.365 58.000 -0.105 0.000 1.293 281 F CB 0.008 38.924 39.000 -0.141 0.000 1.013 281 F HN 0.141 nan 8.300 nan 0.000 0.486 282 I N 0.448 120.964 120.570 -0.090 0.000 2.493 282 I HA -0.242 3.927 4.170 -0.000 0.000 0.254 282 I C 1.971 177.986 176.117 -0.170 0.000 1.160 282 I CA 1.136 62.343 61.300 -0.156 0.000 1.445 282 I CB -1.457 36.489 38.000 -0.091 0.000 1.086 282 I HN 0.215 nan 8.210 nan 0.000 0.433 283 D N 1.313 121.635 120.400 -0.131 0.000 2.144 283 D HA -0.043 4.597 4.640 -0.000 0.000 0.199 283 D C 1.450 177.658 176.300 -0.154 0.000 0.984 283 D CA 0.822 54.759 54.000 -0.106 0.000 0.834 283 D CB 0.135 40.897 40.800 -0.063 0.000 0.955 283 D HN 0.275 nan 8.370 nan 0.000 0.465 284 A N 0.000 122.675 122.820 -0.242 0.000 2.254 284 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 284 A CA 0.000 51.877 52.037 -0.266 0.000 0.836 284 A CB 0.000 18.737 19.000 -0.438 0.000 0.831 284 A HN 0.000 nan 8.150 nan 0.000 0.486