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 1bro_1_A DATA FIRST_RESID 1 DATA SEQUENCE PFITVGQENS TSIDLYYEDH GTGQPVVLIH GFPLSGHSWE RQSAALLDAG DATA SEQUENCE YRVITYDRRG FGQSSQPTTG YDYDTFAADL NTVLETLDLQ DAVLVGFSMG DATA SEQUENCE TGEVARYVSS YGTARIAKVA FLASLEPFLL KTDDNPDGAA PQEFFDGIVA DATA SEQUENCE AVKADRYAFY TGFFNDFYNL DENLGTRISE EAVRNSWNTA ASGGFFAAAA DATA SEQUENCE APTTWYTDFR ADIPRIDVPA LILHGTGDRT LPIENTARVF HKALPSAEYV DATA SEQUENCE EVEGAPHGLL WTHAEEVNTA LLAFLAK 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 176.753 177.300 -0.911 0.000 1.155 1 P CA 0.000 62.702 63.100 -0.664 0.000 0.800 1 P CB 0.000 31.140 31.700 -0.933 0.000 0.726 2 F N 0.519 120.561 119.950 0.153 0.000 2.588 2 F HA 0.686 5.214 4.527 0.000 0.000 0.314 2 F C -0.153 175.747 175.800 0.167 0.000 1.069 2 F CA -0.689 57.432 58.000 0.201 0.000 0.931 2 F CB 1.822 40.907 39.000 0.141 0.000 1.260 2 F HN 0.042 nan 8.300 nan 0.000 0.465 3 I N 1.425 122.152 120.570 0.262 0.000 2.447 3 I HA 0.274 4.445 4.170 0.000 0.000 0.287 3 I C -0.756 175.420 176.117 0.098 0.000 1.023 3 I CA -0.584 60.737 61.300 0.034 0.000 1.083 3 I CB 2.182 40.040 38.000 -0.236 0.000 1.245 3 I HN 0.501 nan 8.210 nan 0.000 0.434 4 T N 5.512 120.107 114.554 0.069 0.000 2.794 4 T HA 0.158 4.509 4.350 0.000 0.000 0.296 4 T C 1.049 175.759 174.700 0.016 0.000 0.949 4 T CA -0.381 61.750 62.100 0.051 0.000 1.101 4 T CB 1.201 70.089 68.868 0.033 0.000 0.905 4 T HN 0.574 nan 8.240 nan 0.000 0.516 5 V N 0.581 120.509 119.914 0.023 0.000 3.604 5 V HA 0.704 4.824 4.120 0.000 0.000 0.277 5 V C 0.751 176.849 176.094 0.007 0.000 1.399 5 V CA 0.616 62.920 62.300 0.007 0.000 1.034 5 V CB -0.236 31.599 31.823 0.019 0.000 0.824 5 V HN 0.986 nan 8.190 nan 0.000 0.439 6 G N -0.002 108.802 108.800 0.008 0.000 2.341 6 G HA2 0.505 4.465 3.960 0.000 0.000 0.299 6 G HA3 0.505 4.465 3.960 0.000 0.000 0.299 6 G C -2.041 172.856 174.900 -0.005 0.000 1.274 6 G CA -0.223 44.876 45.100 -0.001 0.000 0.853 6 G HN 0.395 nan 8.290 nan 0.000 0.493 7 Q N -0.378 119.415 119.800 -0.013 0.000 2.372 7 Q HA 0.638 4.979 4.340 0.000 0.000 0.273 7 Q C -1.332 174.654 176.000 -0.024 0.000 1.078 7 Q CA -0.596 55.197 55.803 -0.016 0.000 0.806 7 Q CB 2.229 30.959 28.738 -0.013 0.000 1.332 7 Q HN 0.570 nan 8.270 nan 0.000 0.435 8 E N 3.828 124.012 120.200 -0.026 0.000 2.220 8 E HA 0.334 4.684 4.350 0.000 0.000 0.256 8 E C -0.518 176.063 176.600 -0.031 0.000 0.881 8 E CA -0.417 55.962 56.400 -0.036 0.000 0.766 8 E CB 0.446 30.120 29.700 -0.044 0.000 1.187 8 E HN 0.831 nan 8.360 nan 0.000 0.419 9 N N 1.480 120.162 118.700 -0.029 0.000 1.241 9 N HA -0.336 4.404 4.740 0.000 0.000 0.135 9 N C 0.925 176.424 175.510 -0.018 0.000 0.723 9 N CA 2.293 55.329 53.050 -0.024 0.000 0.950 9 N CB -1.493 36.979 38.487 -0.024 0.000 1.215 9 N HN 0.581 nan 8.380 nan 0.000 0.520 10 S N -0.745 114.945 115.700 -0.016 0.000 2.562 10 S HA 0.149 4.619 4.470 0.000 0.000 0.221 10 S C 0.779 175.370 174.600 -0.015 0.000 0.975 10 S CA 1.087 59.279 58.200 -0.013 0.000 0.918 10 S CB -0.510 62.684 63.200 -0.011 0.000 0.772 10 S HN 0.910 nan 8.310 nan 0.000 0.531 11 T N 0.541 115.085 114.554 -0.018 0.000 2.940 11 T HA 0.672 5.022 4.350 0.000 0.000 0.288 11 T C -0.029 174.659 174.700 -0.020 0.000 1.033 11 T CA -0.363 61.724 62.100 -0.020 0.000 1.033 11 T CB 1.684 70.540 68.868 -0.021 0.000 1.079 11 T HN 0.306 nan 8.240 nan 0.000 0.496 12 S N 1.308 116.994 115.700 -0.022 0.000 2.652 12 S HA 0.607 5.077 4.470 0.000 0.000 0.270 12 S C -0.081 174.511 174.600 -0.012 0.000 1.243 12 S CA -1.041 57.149 58.200 -0.016 0.000 0.999 12 S CB 0.032 63.225 63.200 -0.013 0.000 0.973 12 S HN 0.719 nan 8.310 nan 0.000 0.544 13 I N 2.037 122.609 120.570 0.004 0.000 2.307 13 I HA 0.349 4.519 4.170 0.000 0.000 0.289 13 I C -0.827 175.324 176.117 0.058 0.000 1.021 13 I CA -0.498 60.818 61.300 0.027 0.000 1.224 13 I CB 0.814 38.827 38.000 0.021 0.000 1.376 13 I HN 0.534 nan 8.210 nan 0.000 0.470 14 D N 7.515 127.965 120.400 0.084 0.000 2.256 14 D HA 0.529 5.170 4.640 0.000 0.000 0.246 14 D C -0.392 176.119 176.300 0.351 0.000 1.042 14 D CA -0.287 53.820 54.000 0.178 0.000 0.841 14 D CB 2.619 43.453 40.800 0.058 0.000 1.223 14 D HN 0.273 nan 8.370 nan 0.000 0.470 15 L N 2.042 123.500 121.223 0.392 0.000 2.295 15 L HA 0.316 4.657 4.340 0.000 0.000 0.285 15 L C -0.325 176.818 176.870 0.456 0.000 1.035 15 L CA -1.133 53.960 54.840 0.421 0.000 0.806 15 L CB 0.964 43.197 42.059 0.289 0.000 1.214 15 L HN 0.352 nan 8.230 nan 0.000 0.426 16 Y N 4.673 125.145 120.300 0.286 0.000 2.377 16 Y HA 0.302 4.852 4.550 0.001 0.000 0.330 16 Y C -0.548 175.383 175.900 0.052 0.000 1.108 16 Y CA -0.294 57.707 58.100 -0.165 0.000 1.308 16 Y CB 0.369 38.791 38.460 -0.063 0.000 1.216 16 Y HN 0.421 nan 8.280 nan 0.000 0.518 17 Y N 2.441 122.152 120.300 -0.982 0.000 2.615 17 Y HA 0.761 5.312 4.550 0.000 0.000 0.341 17 Y C -1.673 173.789 175.900 -0.730 0.000 1.089 17 Y CA -1.694 56.066 58.100 -0.567 0.000 1.049 17 Y CB 1.373 39.695 38.460 -0.231 0.000 1.296 17 Y HN 0.603 nan 8.280 nan 0.000 0.470 18 E N 0.904 120.733 120.200 -0.619 0.000 2.317 18 E HA 0.340 4.690 4.350 0.000 0.000 0.270 18 E C -2.023 174.264 176.600 -0.522 0.000 0.885 18 E CA -1.021 54.969 56.400 -0.682 0.000 0.760 18 E CB 2.297 31.745 29.700 -0.420 0.000 1.227 18 E HN 0.605 nan 8.360 nan 0.000 0.434 19 D N 1.631 121.619 120.400 -0.686 0.000 2.386 19 D HA 0.202 4.842 4.640 0.000 0.000 0.247 19 D C -1.483 174.610 176.300 -0.345 0.000 1.336 19 D CA -0.376 53.420 54.000 -0.339 0.000 0.976 19 D CB 0.355 41.074 40.800 -0.135 0.000 1.257 19 D HN 0.401 nan 8.370 nan 0.000 0.570 20 H N 1.284 120.352 119.070 -0.003 0.000 2.679 20 H HA 0.682 5.238 4.556 0.000 0.000 0.367 20 H C 1.067 176.405 175.328 0.017 0.000 1.162 20 H CA 0.058 56.109 56.048 0.004 0.000 1.181 20 H CB 1.832 31.601 29.762 0.012 0.000 1.693 20 H HN 0.658 nan 8.280 nan 0.000 0.538 21 G N 0.935 109.825 108.800 0.150 0.000 2.750 21 G HA2 -0.112 3.849 3.960 0.000 0.000 0.228 21 G HA3 -0.112 3.849 3.960 0.000 0.000 0.228 21 G C -0.331 174.599 174.900 0.050 0.000 1.367 21 G CA -0.151 44.998 45.100 0.081 0.000 0.871 21 G HN 1.064 nan 8.290 nan 0.000 0.560 22 T N -2.806 111.762 114.554 0.023 0.000 2.900 22 T HA 1.018 5.369 4.350 0.000 0.000 0.303 22 T C 0.569 175.257 174.700 -0.020 0.000 1.142 22 T CA 0.702 62.804 62.100 0.005 0.000 1.007 22 T CB 1.775 70.639 68.868 -0.007 0.000 1.156 22 T HN 3.059 nan 8.240 nan 0.000 0.490 23 G N 0.579 109.366 108.800 -0.021 0.000 2.316 23 G HA2 0.144 4.105 3.960 0.000 0.000 0.349 23 G HA3 0.144 4.105 3.960 0.000 0.000 0.349 23 G C -1.000 173.905 174.900 0.008 0.000 1.274 23 G CA -0.547 44.519 45.100 -0.058 0.000 1.018 23 G HN 1.003 nan 8.290 nan 0.000 0.486 24 Q N 1.073 120.891 119.800 0.031 0.000 2.286 24 Q HA 0.348 4.688 4.340 0.000 0.000 0.290 24 Q C -1.949 174.161 176.000 0.182 0.000 1.049 24 Q CA -0.901 54.976 55.803 0.122 0.000 0.923 24 Q CB 0.624 29.482 28.738 0.200 0.000 1.183 24 Q HN 0.336 nan 8.270 nan 0.000 0.383 25 P HA 0.061 nan 4.420 nan 0.000 0.276 25 P C -1.241 176.065 177.300 0.010 0.000 1.243 25 P CA -0.046 63.082 63.100 0.046 0.000 0.768 25 P CB 0.923 32.627 31.700 0.006 0.000 0.856 26 V N 4.941 124.843 119.914 -0.019 0.000 2.407 26 V HA 0.236 4.356 4.120 0.000 0.000 0.291 26 V C 0.179 176.192 176.094 -0.135 0.000 1.018 26 V CA -0.775 61.460 62.300 -0.108 0.000 0.842 26 V CB 2.042 33.755 31.823 -0.183 0.000 0.996 26 V HN 0.237 nan 8.190 nan 0.000 0.426 27 V N 6.440 126.263 119.914 -0.151 0.000 2.370 27 V HA 0.467 4.587 4.120 0.000 0.000 0.279 27 V C -0.081 175.856 176.094 -0.262 0.000 1.029 27 V CA -0.487 61.726 62.300 -0.146 0.000 0.870 27 V CB 1.427 33.194 31.823 -0.093 0.000 0.984 27 V HN 0.642 nan 8.190 nan 0.000 0.451 28 L N 6.300 127.284 121.223 -0.398 0.000 2.282 28 L HA 0.620 4.960 4.340 0.000 0.000 0.288 28 L C -0.570 176.076 176.870 -0.374 0.000 1.033 28 L CA -0.366 53.966 54.840 -0.847 0.000 0.807 28 L CB 1.363 42.385 42.059 -1.729 0.000 1.209 28 L HN 0.498 nan 8.230 nan 0.000 0.423 29 I N 2.509 123.056 120.570 -0.038 0.000 2.390 29 I HA 0.219 4.389 4.170 0.000 0.000 0.283 29 I C 0.213 176.594 176.117 0.439 0.000 1.016 29 I CA -0.761 60.592 61.300 0.089 0.000 1.151 29 I CB 1.007 39.029 38.000 0.036 0.000 1.293 29 I HN 0.665 nan 8.210 nan 0.000 0.458 30 H N 4.224 123.560 119.070 0.443 0.000 2.703 30 H HA 0.637 5.194 4.556 0.000 0.000 0.377 30 H C 0.382 175.830 175.328 0.200 0.000 1.392 30 H CA -0.405 55.851 56.048 0.347 0.000 1.458 30 H CB 0.529 30.382 29.762 0.152 0.000 1.529 30 H HN 0.560 nan 8.280 nan 0.000 0.619 31 G N -0.513 108.484 108.800 0.330 0.000 2.521 31 G HA2 0.354 4.314 3.960 0.000 0.000 0.323 31 G HA3 0.354 4.314 3.960 0.000 0.000 0.323 31 G C -1.394 173.681 174.900 0.292 0.000 1.211 31 G CA -0.939 44.325 45.100 0.273 0.000 0.979 31 G HN 0.640 nan 8.290 nan 0.000 0.490 32 F N 1.452 121.453 119.950 0.085 0.000 2.429 32 F HA 0.542 5.069 4.527 0.000 0.000 0.348 32 F C -1.772 174.145 175.800 0.195 0.000 1.109 32 F CA -2.567 55.453 58.000 0.032 0.000 1.232 32 F CB 2.006 41.135 39.000 0.215 0.000 1.157 32 F HN 0.143 nan 8.300 nan 0.000 0.564 33 P HA 0.237 nan 4.420 nan 0.000 0.239 33 P C -0.493 176.682 177.300 -0.208 0.000 1.880 33 P CA 0.184 62.826 63.100 -0.762 0.000 1.088 33 P CB 0.172 31.106 31.700 -1.278 0.000 1.721 34 L N -0.485 120.701 121.223 -0.062 0.000 3.011 34 L HA 0.662 5.002 4.340 0.000 0.000 0.185 34 L C 1.065 177.747 176.870 -0.314 0.000 1.457 34 L CA -0.536 54.264 54.840 -0.067 0.000 1.482 34 L CB -0.000 42.072 42.059 0.023 0.000 2.432 34 L HN 0.122 nan 8.230 nan 0.000 0.546 35 S N -2.313 113.083 115.700 -0.507 0.000 2.672 35 S HA 0.341 4.811 4.470 0.000 0.000 0.271 35 S C 0.405 174.763 174.600 -0.403 0.000 1.171 35 S CA -0.182 57.526 58.200 -0.819 0.000 0.817 35 S CB 0.812 63.802 63.200 -0.350 0.000 1.150 35 S HN 0.694 nan 8.310 nan 0.000 0.478 36 G N -0.161 108.529 108.800 -0.183 0.000 2.485 36 G HA2 -0.164 3.797 3.960 0.000 0.000 0.221 36 G HA3 -0.164 3.797 3.960 0.000 0.000 0.221 36 G C 1.002 176.071 174.900 0.283 0.000 1.115 36 G CA 1.175 46.385 45.100 0.184 0.000 0.751 36 G HN 0.915 nan 8.290 nan 0.000 0.567 37 H N 0.333 119.485 119.070 0.137 0.000 2.489 37 H HA -0.056 4.501 4.556 0.000 0.000 0.293 37 H C 2.824 178.217 175.328 0.107 0.000 1.066 37 H CA 0.822 56.942 56.048 0.119 0.000 1.305 37 H CB 0.282 30.071 29.762 0.046 0.000 1.386 37 H HN 0.560 nan 8.280 nan 0.000 0.551 38 S N -0.063 115.727 115.700 0.151 0.000 2.474 38 S HA -0.173 4.297 4.470 0.000 0.000 0.235 38 S C 1.287 175.881 174.600 -0.010 0.000 0.997 38 S CA 0.521 58.724 58.200 0.005 0.000 0.949 38 S CB -0.398 62.726 63.200 -0.128 0.000 0.766 38 S HN 0.488 nan 8.310 nan 0.000 0.517 39 W N 2.999 124.362 121.300 0.105 0.000 3.345 39 W HA 0.236 4.897 4.660 0.001 0.000 0.282 39 W C 2.054 178.629 176.519 0.093 0.000 1.302 39 W CA -0.078 57.313 57.345 0.076 0.000 1.724 39 W CB -0.191 29.312 29.460 0.072 0.000 1.104 39 W HN 0.592 nan 8.180 nan 0.000 0.694 40 E N 0.892 121.284 120.200 0.319 0.000 2.147 40 E HA -0.290 4.060 4.350 0.000 0.000 0.199 40 E C 1.804 178.497 176.600 0.156 0.000 1.005 40 E CA 1.337 57.875 56.400 0.229 0.000 0.810 40 E CB -0.517 29.304 29.700 0.201 0.000 0.736 40 E HN 0.359 nan 8.360 nan 0.000 0.460 41 R N 0.240 120.814 120.500 0.123 0.000 2.090 41 R HA -0.086 4.254 4.340 0.000 0.000 0.228 41 R C 2.360 178.685 176.300 0.043 0.000 1.110 41 R CA 1.686 57.781 56.100 -0.008 0.000 0.973 41 R CB -0.139 30.064 30.300 -0.163 0.000 0.869 41 R HN 0.235 nan 8.270 nan 0.000 0.440 42 Q N 0.094 119.979 119.800 0.141 0.000 2.049 42 Q HA -0.002 4.338 4.340 0.000 0.000 0.198 42 Q C 2.172 178.245 176.000 0.122 0.000 0.971 42 Q CA 1.555 57.455 55.803 0.162 0.000 0.833 42 Q CB -0.141 28.790 28.738 0.321 0.000 0.896 42 Q HN 0.121 nan 8.270 nan 0.000 0.434 43 S N 0.847 116.639 115.700 0.154 0.000 2.374 43 S HA -0.245 4.225 4.470 0.000 0.000 0.227 43 S C 2.004 176.656 174.600 0.086 0.000 1.037 43 S CA 1.199 59.470 58.200 0.118 0.000 1.024 43 S CB -0.583 62.713 63.200 0.160 0.000 0.861 43 S HN 0.530 nan 8.310 nan 0.000 0.456 44 A N 1.526 124.387 122.820 0.069 0.000 1.902 44 A HA 0.120 4.440 4.320 0.000 0.000 0.217 44 A C 2.377 179.984 177.584 0.038 0.000 1.181 44 A CA 1.740 53.799 52.037 0.036 0.000 0.623 44 A CB -1.113 17.895 19.000 0.013 0.000 0.818 44 A HN 0.529 nan 8.150 nan 0.000 0.443 45 A N -0.210 122.634 122.820 0.041 0.000 1.873 45 A HA -0.018 4.303 4.320 0.000 0.000 0.215 45 A C 2.167 179.803 177.584 0.087 0.000 1.186 45 A CA 1.459 53.524 52.037 0.047 0.000 0.616 45 A CB -0.634 18.387 19.000 0.035 0.000 0.823 45 A HN 0.464 nan 8.150 nan 0.000 0.442 46 L N -0.672 120.609 121.223 0.097 0.000 2.083 46 L HA -0.172 4.169 4.340 0.000 0.000 0.209 46 L C 2.576 179.579 176.870 0.222 0.000 1.083 46 L CA 0.931 55.877 54.840 0.178 0.000 0.752 46 L CB -0.552 41.552 42.059 0.075 0.000 0.899 46 L HN 0.375 nan 8.230 nan 0.000 0.433 47 L N -0.513 120.785 121.223 0.126 0.000 2.027 47 L HA -0.218 4.123 4.340 0.000 0.000 0.206 47 L C 2.267 179.172 176.870 0.058 0.000 1.074 47 L CA 1.137 56.030 54.840 0.088 0.000 0.745 47 L CB -0.540 41.553 42.059 0.057 0.000 0.898 47 L HN 0.271 nan 8.230 nan 0.000 0.433 48 D N 0.202 120.634 120.400 0.053 0.000 2.144 48 D HA -0.142 4.499 4.640 0.000 0.000 0.199 48 D C 2.135 178.451 176.300 0.028 0.000 0.984 48 D CA 1.436 55.454 54.000 0.029 0.000 0.834 48 D CB -0.006 40.807 40.800 0.022 0.000 0.955 48 D HN 0.295 nan 8.370 nan 0.000 0.465 49 A N -0.044 122.820 122.820 0.075 0.000 2.172 49 A HA 0.282 4.602 4.320 0.000 0.000 0.216 49 A C 1.577 179.105 177.584 -0.094 0.000 1.154 49 A CA 1.277 53.362 52.037 0.080 0.000 0.701 49 A CB -0.361 18.795 19.000 0.260 0.000 0.789 49 A HN 0.290 nan 8.150 nan 0.000 0.465 50 G N -2.039 106.696 108.800 -0.108 0.000 2.303 50 G HA2 -0.214 3.746 3.960 0.000 0.000 0.260 50 G HA3 -0.214 3.746 3.960 0.000 0.000 0.260 50 G C -0.375 174.244 174.900 -0.468 0.000 1.106 50 G CA 0.114 45.069 45.100 -0.242 0.000 0.900 50 G HN 0.414 nan 8.290 nan 0.000 0.495 51 Y N -1.100 119.197 120.300 -0.005 0.000 2.587 51 Y HA 0.713 5.263 4.550 0.000 0.000 0.337 51 Y C 0.793 176.692 175.900 -0.001 0.000 1.065 51 Y CA -1.213 56.882 58.100 -0.009 0.000 1.126 51 Y CB 1.300 39.751 38.460 -0.015 0.000 1.279 51 Y HN 0.262 nan 8.280 nan 0.000 0.489 52 R N 1.433 122.041 120.500 0.179 0.000 2.229 52 R HA 0.608 4.948 4.340 0.000 0.000 0.328 52 R C -1.891 174.464 176.300 0.092 0.000 1.009 52 R CA -0.399 55.761 56.100 0.100 0.000 0.864 52 R CB 0.498 30.834 30.300 0.062 0.000 1.085 52 R HN 0.546 nan 8.270 nan 0.000 0.453 53 V N 7.033 126.996 119.914 0.082 0.000 2.370 53 V HA 0.360 4.480 4.120 0.000 0.000 0.283 53 V C -0.169 175.926 176.094 0.002 0.000 1.023 53 V CA -0.688 61.636 62.300 0.040 0.000 0.857 53 V CB 1.306 33.170 31.823 0.069 0.000 0.985 53 V HN 0.656 nan 8.190 nan 0.000 0.443 54 I N 4.914 125.467 120.570 -0.028 0.000 2.378 54 I HA 0.579 4.750 4.170 0.000 0.000 0.291 54 I C 0.423 176.540 176.117 -0.000 0.000 0.992 54 I CA 0.153 61.452 61.300 -0.003 0.000 1.154 54 I CB 2.184 40.195 38.000 0.018 0.000 1.315 54 I HN 0.789 nan 8.210 nan 0.000 0.448 55 T N 3.000 117.582 114.554 0.047 0.000 2.907 55 T HA 0.840 5.190 4.350 0.000 0.000 0.292 55 T C -0.894 173.939 174.700 0.222 0.000 1.043 55 T CA -0.720 61.427 62.100 0.078 0.000 1.003 55 T CB 1.837 70.757 68.868 0.088 0.000 1.084 55 T HN 0.502 nan 8.240 nan 0.000 0.483 56 Y N -1.168 119.208 120.300 0.126 0.000 2.609 56 Y HA 0.737 5.287 4.550 0.001 0.000 0.336 56 Y C -1.888 174.179 175.900 0.279 0.000 1.129 56 Y CA -1.454 56.741 58.100 0.157 0.000 1.040 56 Y CB 0.827 39.354 38.460 0.112 0.000 1.310 56 Y HN 0.490 nan 8.280 nan 0.000 0.460 57 D N 2.425 123.000 120.400 0.293 0.000 2.280 57 D HA 0.266 4.906 4.640 0.000 0.000 0.236 57 D C -0.346 176.208 176.300 0.423 0.000 1.082 57 D CA -0.502 53.671 54.000 0.289 0.000 0.834 57 D CB 1.546 42.504 40.800 0.263 0.000 1.100 57 D HN 0.696 nan 8.370 nan 0.000 0.486 58 R N 2.055 122.849 120.500 0.490 0.000 2.698 58 R HA 0.031 4.371 4.340 0.000 0.000 0.266 58 R C 0.329 176.922 176.300 0.489 0.000 1.026 58 R CA -0.540 55.764 56.100 0.340 0.000 1.102 58 R CB 0.648 30.943 30.300 -0.009 0.000 0.978 58 R HN 0.481 nan 8.270 nan 0.000 0.436 59 R N 2.246 122.988 120.500 0.403 0.000 2.566 59 R HA 0.037 4.377 4.340 0.000 0.000 0.273 59 R C 0.699 177.266 176.300 0.445 0.000 0.981 59 R CA 0.562 56.877 56.100 0.359 0.000 1.091 59 R CB -0.038 30.404 30.300 0.237 0.000 0.924 59 R HN 0.913 nan 8.270 nan 0.000 0.411 60 G N 1.355 110.303 108.800 0.247 0.000 2.199 60 G HA2 -0.285 3.675 3.960 0.000 0.000 0.254 60 G HA3 -0.285 3.675 3.960 0.000 0.000 0.254 60 G C -0.303 174.236 174.900 -0.601 0.000 0.982 60 G CA 0.179 45.236 45.100 -0.072 0.000 0.632 60 G HN 0.555 nan 8.290 nan 0.000 0.529 61 F N -0.107 119.938 119.950 0.158 0.000 2.579 61 F HA 0.627 5.154 4.527 0.000 0.000 0.324 61 F C 1.467 177.275 175.800 0.013 0.000 1.058 61 F CA 0.299 58.340 58.000 0.069 0.000 0.944 61 F CB 1.374 40.459 39.000 0.142 0.000 1.245 61 F HN 0.712 nan 8.300 nan 0.000 0.477 62 G N 1.529 110.389 108.800 0.099 0.000 2.685 62 G HA2 -0.364 3.596 3.960 0.000 0.000 0.329 62 G HA3 -0.364 3.596 3.960 0.000 0.000 0.329 62 G C 0.639 175.524 174.900 -0.025 0.000 1.271 62 G CA 0.915 45.996 45.100 -0.032 0.000 1.003 62 G HN 0.683 nan 8.290 nan 0.000 0.549 63 Q N 0.527 120.288 119.800 -0.065 0.000 2.319 63 Q HA 0.388 4.728 4.340 0.000 0.000 0.202 63 Q C 1.136 177.309 176.000 0.288 0.000 0.896 63 Q CA 0.200 55.996 55.803 -0.012 0.000 0.942 63 Q CB 0.522 29.014 28.738 -0.409 0.000 1.083 63 Q HN 0.365 nan 8.270 nan 0.000 0.510 64 S N 0.569 116.459 115.700 0.317 0.000 2.600 64 S HA 0.169 4.640 4.470 0.000 0.000 0.265 64 S C 0.340 175.082 174.600 0.236 0.000 1.325 64 S CA -0.501 57.928 58.200 0.381 0.000 1.002 64 S CB 1.059 64.479 63.200 0.366 0.000 0.921 64 S HN 0.161 nan 8.310 nan 0.000 0.554 65 S N 1.239 117.057 115.700 0.197 0.000 2.576 65 S HA 0.061 4.532 4.470 0.000 0.000 0.272 65 S C 0.203 174.866 174.600 0.104 0.000 1.352 65 S CA -0.166 58.095 58.200 0.103 0.000 1.021 65 S CB 0.160 63.400 63.200 0.068 0.000 0.887 65 S HN 0.593 nan 8.310 nan 0.000 0.542 66 Q N 1.594 121.431 119.800 0.063 0.000 2.815 66 Q HA 0.252 4.592 4.340 0.000 0.000 0.329 66 Q C -2.217 173.806 176.000 0.039 0.000 1.037 66 Q CA -1.542 54.292 55.803 0.051 0.000 1.002 66 Q CB 0.552 29.293 28.738 0.005 0.000 1.274 66 Q HN 0.485 nan 8.270 nan 0.000 0.452 67 P HA -0.001 nan 4.420 nan 0.000 0.274 67 P C 0.443 177.752 177.300 0.015 0.000 1.260 67 P CA 0.080 63.182 63.100 0.003 0.000 0.793 67 P CB 0.841 32.533 31.700 -0.014 0.000 1.048 68 T N -4.373 110.054 114.554 -0.212 0.000 3.215 68 T HA 0.273 4.623 4.350 0.000 0.000 0.271 68 T C 0.217 174.679 174.700 -0.396 0.000 1.012 68 T CA -0.253 61.397 62.100 -0.750 0.000 0.899 68 T CB -0.998 67.168 68.868 -1.170 0.000 1.089 68 T HN 0.601 nan 8.240 nan 0.000 0.552 69 T N -2.777 111.738 114.554 -0.065 0.000 2.883 69 T HA 0.641 4.991 4.350 0.000 0.000 0.301 69 T C 0.740 175.269 174.700 -0.286 0.000 1.158 69 T CA -0.289 61.763 62.100 -0.081 0.000 1.007 69 T CB 1.249 70.051 68.868 -0.111 0.000 1.186 69 T HN 0.857 nan 8.240 nan 0.000 0.499 70 G N 0.248 108.898 108.800 -0.249 0.000 2.149 70 G HA2 -0.221 3.739 3.960 0.000 0.000 0.235 70 G HA3 -0.221 3.739 3.960 0.000 0.000 0.235 70 G C -0.371 174.133 174.900 -0.661 0.000 1.018 70 G CA -0.259 44.611 45.100 -0.383 0.000 0.728 70 G HN 0.822 nan 8.290 nan 0.000 0.508 71 Y N 1.548 121.749 120.300 -0.165 0.000 2.724 71 Y HA 0.482 5.032 4.550 0.001 0.000 0.332 71 Y C 0.673 176.225 175.900 -0.580 0.000 1.276 71 Y CA -0.436 57.502 58.100 -0.270 0.000 1.597 71 Y CB 0.255 38.757 38.460 0.069 0.000 1.584 71 Y HN 0.577 nan 8.280 nan 0.000 0.478 72 D N -2.560 117.159 120.400 -1.135 0.000 2.663 72 D HA 0.119 4.760 4.640 0.000 0.000 0.233 72 D C -0.391 175.368 176.300 -0.900 0.000 1.240 72 D CA -0.733 52.833 54.000 -0.724 0.000 0.774 72 D CB 0.370 40.967 40.800 -0.339 0.000 1.443 72 D HN 0.008 nan 8.370 nan 0.000 0.441 73 Y N 0.459 120.647 120.300 -0.187 0.000 2.333 73 Y HA -0.080 4.471 4.550 0.000 0.000 0.290 73 Y C 1.585 177.552 175.900 0.112 0.000 1.144 73 Y CA 1.306 59.485 58.100 0.132 0.000 1.228 73 Y CB -0.132 38.525 38.460 0.329 0.000 0.985 73 Y HN 0.481 nan 8.280 nan 0.000 0.542 74 D N -1.086 119.381 120.400 0.111 0.000 2.149 74 D HA -0.122 4.518 4.640 0.000 0.000 0.201 74 D C 2.018 178.388 176.300 0.117 0.000 0.972 74 D CA 1.702 55.782 54.000 0.133 0.000 0.835 74 D CB -0.368 40.469 40.800 0.061 0.000 0.966 74 D HN 0.288 nan 8.370 nan 0.000 0.476 75 T N 1.091 115.621 114.554 -0.041 0.000 2.708 75 T HA -0.119 4.232 4.350 0.000 0.000 0.266 75 T C 1.760 176.534 174.700 0.122 0.000 1.037 75 T CA 0.696 62.769 62.100 -0.046 0.000 1.146 75 T CB -0.336 68.386 68.868 -0.242 0.000 0.865 75 T HN 0.026 nan 8.240 nan 0.000 0.435 76 F N 1.844 121.833 119.950 0.066 0.000 2.161 76 F HA 0.043 4.571 4.527 0.000 0.000 0.300 76 F C 2.667 178.586 175.800 0.198 0.000 1.089 76 F CA 0.174 58.244 58.000 0.116 0.000 1.282 76 F CB -1.419 37.613 39.000 0.054 0.000 1.010 76 F HN 0.166 nan 8.300 nan 0.000 0.485 77 A N -0.214 122.871 122.820 0.442 0.000 1.929 77 A HA 0.090 4.410 4.320 0.000 0.000 0.216 77 A C 2.434 180.171 177.584 0.256 0.000 1.176 77 A CA 1.473 53.761 52.037 0.417 0.000 0.628 77 A CB -1.124 18.191 19.000 0.524 0.000 0.816 77 A HN 0.265 nan 8.150 nan 0.000 0.444 78 A N -0.108 122.856 122.820 0.240 0.000 1.968 78 A HA -0.105 4.215 4.320 0.000 0.000 0.217 78 A C 1.716 179.322 177.584 0.036 0.000 1.169 78 A CA 1.743 53.861 52.037 0.135 0.000 0.638 78 A CB -0.460 18.643 19.000 0.171 0.000 0.812 78 A HN 0.421 nan 8.150 nan 0.000 0.446 79 D N -0.334 120.119 120.400 0.088 0.000 2.097 79 D HA -0.132 4.508 4.640 0.000 0.000 0.195 79 D C 1.848 178.073 176.300 -0.125 0.000 0.989 79 D CA 1.247 55.264 54.000 0.029 0.000 0.827 79 D CB -0.390 40.500 40.800 0.150 0.000 0.966 79 D HN 0.339 nan 8.370 nan 0.000 0.456 80 L N 1.323 122.498 121.223 -0.079 0.000 2.012 80 L HA -0.145 4.195 4.340 0.000 0.000 0.210 80 L C 1.673 178.361 176.870 -0.302 0.000 1.073 80 L CA 1.763 56.462 54.840 -0.235 0.000 0.748 80 L CB -0.910 41.114 42.059 -0.058 0.000 0.891 80 L HN 0.054 nan 8.230 nan 0.000 0.431 81 N N -1.421 117.151 118.700 -0.214 0.000 2.061 81 N HA -0.241 4.500 4.740 0.000 0.000 0.193 81 N C 1.579 176.976 175.510 -0.188 0.000 1.030 81 N CA 2.139 55.051 53.050 -0.229 0.000 0.856 81 N CB -0.043 38.148 38.487 -0.494 0.000 1.023 81 N HN 0.467 nan 8.380 nan 0.000 0.424 82 T N 0.618 115.070 114.554 -0.171 0.000 2.788 82 T HA -0.066 4.284 4.350 0.000 0.000 0.268 82 T C 2.006 176.575 174.700 -0.218 0.000 1.044 82 T CA 0.961 62.970 62.100 -0.152 0.000 1.139 82 T CB -0.120 68.677 68.868 -0.118 0.000 0.867 82 T HN 0.076 nan 8.240 nan 0.000 0.454 83 V N 1.518 121.242 119.914 -0.317 0.000 2.295 83 V HA -0.117 4.003 4.120 0.000 0.000 0.246 83 V C 2.496 178.399 176.094 -0.319 0.000 1.049 83 V CA 1.469 63.522 62.300 -0.411 0.000 1.024 83 V CB -0.680 30.774 31.823 -0.614 0.000 0.648 83 V HN 0.447 nan 8.190 nan 0.000 0.447 84 L N -0.331 120.722 121.223 -0.283 0.000 2.012 84 L HA -0.217 4.123 4.340 0.000 0.000 0.210 84 L C 2.627 179.417 176.870 -0.134 0.000 1.073 84 L CA 1.872 56.586 54.840 -0.209 0.000 0.748 84 L CB -0.662 41.264 42.059 -0.222 0.000 0.891 84 L HN 0.415 nan 8.230 nan 0.000 0.431 85 E N -0.689 119.441 120.200 -0.117 0.000 2.107 85 E HA -0.139 4.211 4.350 0.000 0.000 0.191 85 E C 2.113 178.660 176.600 -0.089 0.000 0.982 85 E CA 1.474 57.831 56.400 -0.073 0.000 0.809 85 E CB -0.025 29.643 29.700 -0.052 0.000 0.756 85 E HN 0.450 nan 8.360 nan 0.000 0.459 86 T N 1.620 116.095 114.554 -0.131 0.000 2.746 86 T HA -0.092 4.258 4.350 0.000 0.000 0.267 86 T C 1.795 176.421 174.700 -0.123 0.000 1.039 86 T CA 0.854 62.873 62.100 -0.135 0.000 1.142 86 T CB -0.044 68.704 68.868 -0.200 0.000 0.866 86 T HN 0.111 nan 8.240 nan 0.000 0.444 87 L N 0.674 121.807 121.223 -0.150 0.000 2.558 87 L HA 0.162 4.502 4.340 0.000 0.000 0.225 87 L C 0.680 177.510 176.870 -0.067 0.000 1.128 87 L CA 0.098 54.873 54.840 -0.108 0.000 0.868 87 L CB -0.383 41.593 42.059 -0.138 0.000 1.006 87 L HN 0.215 nan 8.230 nan 0.000 0.454 88 D N 1.403 121.766 120.400 -0.062 0.000 2.689 88 D HA -0.189 4.451 4.640 0.000 0.000 0.237 88 D C -0.161 176.121 176.300 -0.031 0.000 1.148 88 D CA 0.503 54.481 54.000 -0.037 0.000 0.656 88 D CB -1.018 39.768 40.800 -0.023 0.000 1.050 88 D HN 0.168 nan 8.370 nan 0.000 0.426 89 L N 0.453 121.648 121.223 -0.045 0.000 2.367 89 L HA 0.288 4.629 4.340 0.000 0.000 0.275 89 L C 0.948 177.807 176.870 -0.017 0.000 1.129 89 L CA -0.083 54.734 54.840 -0.038 0.000 0.839 89 L CB 0.818 42.841 42.059 -0.061 0.000 1.133 89 L HN 0.023 nan 8.230 nan 0.000 0.453 90 Q N 1.630 121.426 119.800 -0.007 0.000 2.353 90 Q HA 0.193 4.533 4.340 0.000 0.000 0.268 90 Q C -0.462 175.543 176.000 0.008 0.000 1.045 90 Q CA -0.659 55.147 55.803 0.006 0.000 0.811 90 Q CB 1.776 30.518 28.738 0.006 0.000 1.305 90 Q HN 0.549 nan 8.270 nan 0.000 0.447 91 D N 0.435 120.845 120.400 0.016 0.000 2.708 91 D HA -0.203 4.438 4.640 0.000 0.000 0.236 91 D C -0.826 175.482 176.300 0.012 0.000 1.146 91 D CA 1.079 55.090 54.000 0.017 0.000 0.662 91 D CB -0.293 40.516 40.800 0.015 0.000 1.059 91 D HN 0.640 nan 8.370 nan 0.000 0.428 92 A N -0.558 122.264 122.820 0.003 0.000 2.322 92 A HA 0.588 4.908 4.320 0.000 0.000 0.269 92 A C 0.284 177.855 177.584 -0.021 0.000 1.094 92 A CA -0.366 51.660 52.037 -0.017 0.000 0.807 92 A CB 1.140 20.113 19.000 -0.045 0.000 1.047 92 A HN 0.216 nan 8.150 nan 0.000 0.487 93 V N 2.813 122.702 119.914 -0.042 0.000 2.398 93 V HA 0.332 4.452 4.120 0.000 0.000 0.286 93 V C -0.198 175.843 176.094 -0.089 0.000 1.026 93 V CA -0.212 62.058 62.300 -0.051 0.000 0.868 93 V CB 1.036 32.816 31.823 -0.073 0.000 0.982 93 V HN 0.677 nan 8.190 nan 0.000 0.443 94 L N 5.693 126.861 121.223 -0.091 0.000 2.287 94 L HA 0.631 4.972 4.340 0.000 0.000 0.287 94 L C -0.713 176.051 176.870 -0.176 0.000 1.022 94 L CA -0.629 54.129 54.840 -0.137 0.000 0.814 94 L CB 1.685 43.666 42.059 -0.130 0.000 1.217 94 L HN 0.355 nan 8.230 nan 0.000 0.420 95 V N 2.207 122.002 119.914 -0.198 0.000 2.444 95 V HA 0.688 4.808 4.120 0.000 0.000 0.294 95 V C 0.431 176.478 176.094 -0.078 0.000 1.022 95 V CA -0.476 61.713 62.300 -0.186 0.000 0.850 95 V CB 1.621 33.295 31.823 -0.249 0.000 0.992 95 V HN 0.860 nan 8.190 nan 0.000 0.426 96 G N 2.982 111.802 108.800 0.032 0.000 2.448 96 G HA2 0.701 4.661 3.960 0.000 0.000 0.324 96 G HA3 0.701 4.661 3.960 0.000 0.000 0.324 96 G C -1.672 173.467 174.900 0.399 0.000 1.203 96 G CA -0.523 44.703 45.100 0.211 0.000 0.954 96 G HN 0.530 nan 8.290 nan 0.000 0.480 97 F N 2.594 122.721 119.950 0.294 0.000 2.493 97 F HA 0.593 5.120 4.527 0.000 0.000 0.329 97 F C 0.812 176.625 175.800 0.021 0.000 1.126 97 F CA 0.260 58.310 58.000 0.084 0.000 0.937 97 F CB 1.932 40.801 39.000 -0.218 0.000 1.146 97 F HN 0.891 nan 8.300 nan 0.000 0.442 98 S N 4.701 119.953 115.700 -0.746 0.000 4.138 98 S HA -0.408 4.063 4.470 0.000 0.000 0.574 98 S C 1.657 176.147 174.600 -0.184 0.000 1.895 98 S CA 1.969 59.821 58.200 -0.580 0.000 4.239 98 S CB -1.321 61.265 63.200 -1.023 0.000 0.264 98 S HN 0.922 nan 8.310 nan 0.000 0.489 99 M N 1.115 120.657 119.600 -0.095 0.000 2.108 99 M HA -0.153 4.327 4.480 0.000 0.000 0.257 99 M C 2.237 178.630 176.300 0.155 0.000 1.071 99 M CA 2.283 57.651 55.300 0.114 0.000 1.093 99 M CB -1.057 31.629 32.600 0.143 0.000 1.345 99 M HN 0.767 nan 8.290 nan 0.000 0.403 100 G N -0.679 108.160 108.800 0.065 0.000 2.462 100 G HA2 -0.258 3.702 3.960 0.000 0.000 0.220 100 G HA3 -0.258 3.702 3.960 0.000 0.000 0.220 100 G C 1.373 176.340 174.900 0.111 0.000 1.121 100 G CA 1.546 46.707 45.100 0.102 0.000 0.758 100 G HN 0.600 nan 8.290 nan 0.000 0.559 101 T N -1.714 112.885 114.554 0.076 0.000 3.007 101 T HA 0.125 4.475 4.350 0.000 0.000 0.270 101 T C 2.328 176.957 174.700 -0.118 0.000 1.107 101 T CA 1.400 63.567 62.100 0.112 0.000 1.118 101 T CB -0.148 68.868 68.868 0.247 0.000 0.889 101 T HN 0.191 nan 8.240 nan 0.000 0.506 102 G N 1.067 109.692 108.800 -0.291 0.000 2.403 102 G HA2 -0.054 3.906 3.960 0.000 0.000 0.216 102 G HA3 -0.054 3.906 3.960 0.000 0.000 0.216 102 G C 1.461 176.254 174.900 -0.179 0.000 1.154 102 G CA 0.497 45.057 45.100 -0.900 0.000 0.784 102 G HN 0.500 nan 8.290 nan 0.000 0.538 103 E N 0.215 120.581 120.200 0.275 0.000 2.031 103 E HA -0.090 4.260 4.350 0.000 0.000 0.193 103 E C 2.807 179.573 176.600 0.277 0.000 0.994 103 E CA 1.025 57.662 56.400 0.395 0.000 0.800 103 E CB -0.491 29.409 29.700 0.333 0.000 0.752 103 E HN 0.203 nan 8.360 nan 0.000 0.447 104 V N 1.132 121.145 119.914 0.165 0.000 2.252 104 V HA -0.352 3.769 4.120 0.000 0.000 0.249 104 V C 2.239 178.499 176.094 0.277 0.000 1.056 104 V CA 2.098 64.480 62.300 0.136 0.000 1.022 104 V CB -1.040 30.708 31.823 -0.126 0.000 0.641 104 V HN 0.390 nan 8.190 nan 0.000 0.445 105 A N 0.079 123.065 122.820 0.276 0.000 1.877 105 A HA -0.253 4.067 4.320 0.000 0.000 0.216 105 A C 2.317 180.056 177.584 0.259 0.000 1.186 105 A CA 2.207 54.392 52.037 0.247 0.000 0.620 105 A CB -0.564 18.418 19.000 -0.029 0.000 0.822 105 A HN 0.446 nan 8.150 nan 0.000 0.443 106 R N -1.285 119.387 120.500 0.287 0.000 2.081 106 R HA -0.153 4.187 4.340 0.000 0.000 0.235 106 R C 1.944 178.460 176.300 0.360 0.000 1.131 106 R CA 2.079 58.388 56.100 0.348 0.000 0.960 106 R CB -1.122 29.447 30.300 0.448 0.000 0.856 106 R HN 0.638 nan 8.270 nan 0.000 0.436 107 Y N -0.230 120.252 120.300 0.304 0.000 2.114 107 Y HA -0.167 4.383 4.550 0.000 0.000 0.284 107 Y C 1.989 178.081 175.900 0.320 0.000 1.143 107 Y CA 1.976 60.283 58.100 0.346 0.000 1.135 107 Y CB -0.516 38.049 38.460 0.175 0.000 0.980 107 Y HN -0.103 nan 8.280 nan 0.000 0.499 108 V N -0.368 119.726 119.914 0.300 0.000 2.287 108 V HA -0.338 3.782 4.120 0.000 0.000 0.248 108 V C 2.714 178.853 176.094 0.075 0.000 1.053 108 V CA 2.262 64.677 62.300 0.192 0.000 1.027 108 V CB -1.113 30.878 31.823 0.280 0.000 0.646 108 V HN 0.600 nan 8.190 nan 0.000 0.447 109 S N -0.760 115.008 115.700 0.113 0.000 2.348 109 S HA -0.201 4.269 4.470 0.000 0.000 0.221 109 S C 2.162 176.748 174.600 -0.024 0.000 1.033 109 S CA 2.362 60.600 58.200 0.063 0.000 1.010 109 S CB -0.259 62.999 63.200 0.097 0.000 0.891 109 S HN 0.627 nan 8.310 nan 0.000 0.442 110 S N -0.342 115.318 115.700 -0.068 0.000 2.371 110 S HA 0.119 4.590 4.470 0.000 0.000 0.221 110 S C 1.542 175.879 174.600 -0.437 0.000 1.036 110 S CA 0.987 59.024 58.200 -0.273 0.000 0.965 110 S CB -0.462 62.478 63.200 -0.434 0.000 0.845 110 S HN 0.718 nan 8.310 nan 0.000 0.475 111 Y N 1.594 121.698 120.300 -0.327 0.000 2.523 111 Y HA 0.373 4.924 4.550 0.000 0.000 0.279 111 Y C 1.552 177.277 175.900 -0.292 0.000 1.139 111 Y CA 0.164 58.030 58.100 -0.389 0.000 1.296 111 Y CB -0.293 37.700 38.460 -0.779 0.000 1.045 111 Y HN 0.378 nan 8.280 nan 0.000 0.538 112 G N 0.219 108.951 108.800 -0.112 0.000 2.795 112 G HA2 -0.219 3.741 3.960 0.000 0.000 0.664 112 G HA3 -0.219 3.741 3.960 0.000 0.000 0.664 112 G C 0.358 175.283 174.900 0.042 0.000 1.381 112 G CA -0.183 44.908 45.100 -0.015 0.000 0.853 112 G HN 0.381 nan 8.290 nan 0.000 0.545 113 T N -2.196 112.411 114.554 0.088 0.000 3.214 113 T HA 0.630 4.981 4.350 0.000 0.000 0.264 113 T C 2.043 176.811 174.700 0.113 0.000 1.012 113 T CA 1.055 63.236 62.100 0.135 0.000 0.901 113 T CB 0.682 69.627 68.868 0.129 0.000 1.070 113 T HN 2.015 nan 8.240 nan 0.000 0.561 114 A N 2.649 125.528 122.820 0.099 0.000 1.940 114 A HA -0.052 4.268 4.320 0.000 0.000 0.219 114 A C 2.448 180.081 177.584 0.083 0.000 1.176 114 A CA 0.987 53.072 52.037 0.080 0.000 0.631 114 A CB -0.411 18.631 19.000 0.069 0.000 0.814 114 A HN 0.552 nan 8.150 nan 0.000 0.446 115 R N -0.948 119.618 120.500 0.110 0.000 2.317 115 R HA 0.196 4.537 4.340 0.000 0.000 0.208 115 R C -0.490 175.849 176.300 0.065 0.000 0.914 115 R CA -0.040 56.108 56.100 0.078 0.000 1.060 115 R CB 0.203 30.550 30.300 0.079 0.000 1.015 115 R HN 0.340 nan 8.270 nan 0.000 0.498 116 I N 0.540 121.165 120.570 0.093 0.000 2.321 116 I HA 0.197 4.367 4.170 0.000 0.000 0.291 116 I C 1.006 177.163 176.117 0.066 0.000 0.998 116 I CA -0.243 61.107 61.300 0.083 0.000 1.227 116 I CB 1.148 39.237 38.000 0.148 0.000 1.368 116 I HN -0.009 nan 8.210 nan 0.000 0.466 117 A N 7.133 129.978 122.820 0.041 0.000 1.911 117 A HA 0.182 4.502 4.320 0.000 0.000 0.212 117 A C 0.763 178.369 177.584 0.038 0.000 1.189 117 A CA 0.870 52.924 52.037 0.028 0.000 0.639 117 A CB 0.352 19.354 19.000 0.004 0.000 0.839 117 A HN 0.731 nan 8.150 nan 0.000 0.449 118 K N -1.398 119.034 120.400 0.052 0.000 2.579 118 K HA 0.535 4.856 4.320 0.000 0.000 0.284 118 K C -1.431 175.250 176.600 0.135 0.000 0.990 118 K CA -0.523 55.840 56.287 0.127 0.000 0.880 118 K CB 2.227 34.781 32.500 0.091 0.000 1.488 118 K HN 0.254 nan 8.250 nan 0.000 0.425 119 V N -2.522 117.501 119.914 0.181 0.000 3.040 119 V HA 1.002 5.122 4.120 0.000 0.000 0.312 119 V C -1.230 174.776 176.094 -0.146 0.000 1.115 119 V CA -0.862 61.408 62.300 -0.050 0.000 0.998 119 V CB 1.690 33.431 31.823 -0.136 0.000 1.042 119 V HN 0.962 nan 8.190 nan 0.000 0.433 120 A N 2.111 124.685 122.820 -0.411 0.000 2.488 120 A HA 0.893 5.213 4.320 0.000 0.000 0.298 120 A C -1.555 175.766 177.584 -0.439 0.000 1.044 120 A CA -0.379 51.444 52.037 -0.356 0.000 0.693 120 A CB 1.426 20.298 19.000 -0.214 0.000 1.272 120 A HN 0.904 nan 8.150 nan 0.000 0.402 121 F N 2.111 122.062 119.950 0.001 0.000 2.445 121 F HA 0.567 5.094 4.527 0.000 0.000 0.348 121 F C -0.192 175.657 175.800 0.082 0.000 1.125 121 F CA -0.432 57.631 58.000 0.104 0.000 0.983 121 F CB 1.752 40.899 39.000 0.245 0.000 1.198 121 F HN 0.352 nan 8.300 nan 0.000 0.436 122 L N 3.446 124.823 121.223 0.256 0.000 2.313 122 L HA 0.654 4.994 4.340 0.000 0.000 0.283 122 L C 0.540 177.449 176.870 0.065 0.000 1.013 122 L CA -1.299 53.648 54.840 0.179 0.000 0.816 122 L CB 1.745 43.967 42.059 0.272 0.000 1.236 122 L HN 0.858 nan 8.230 nan 0.000 0.419 123 A N 2.452 125.210 122.820 -0.104 0.000 2.610 123 A HA -0.164 4.157 4.320 0.000 0.000 0.299 123 A C 0.565 178.099 177.584 -0.082 0.000 1.487 123 A CA 0.516 52.315 52.037 -0.397 0.000 0.743 123 A CB -2.023 16.560 19.000 -0.695 0.000 1.070 123 A HN 0.667 nan 8.150 nan 0.000 0.439 124 S N -0.441 115.380 115.700 0.202 0.000 2.572 124 S HA 0.406 4.876 4.470 0.000 0.000 0.279 124 S C 1.606 176.253 174.600 0.078 0.000 1.341 124 S CA 0.024 58.322 58.200 0.163 0.000 1.043 124 S CB 0.833 64.193 63.200 0.266 0.000 0.887 124 S HN 0.487 nan 8.310 nan 0.000 0.516 125 L N 0.582 121.773 121.223 -0.055 0.000 2.131 125 L HA 0.049 4.389 4.340 0.000 0.000 0.206 125 L C 0.718 177.557 176.870 -0.050 0.000 1.087 125 L CA 0.692 55.519 54.840 -0.022 0.000 0.767 125 L CB -0.390 41.678 42.059 0.015 0.000 0.917 125 L HN 0.545 nan 8.230 nan 0.000 0.441 126 E N 0.519 120.519 120.200 -0.332 0.000 2.467 126 E HA -0.082 4.268 4.350 0.000 0.000 0.264 126 E C -1.708 174.715 176.600 -0.294 0.000 1.020 126 E CA -0.535 55.542 56.400 -0.538 0.000 0.945 126 E CB 0.215 28.945 29.700 -1.617 0.000 0.942 126 E HN 0.027 nan 8.360 nan 0.000 0.449 127 P HA 0.123 nan 4.420 nan 0.000 0.238 127 P C -0.650 176.787 177.300 0.228 0.000 1.183 127 P CA 0.253 63.322 63.100 -0.052 0.000 0.813 127 P CB 0.552 32.250 31.700 -0.003 0.000 0.944 128 F N -0.050 119.921 119.950 0.035 0.000 3.306 128 F HA 0.243 4.770 4.527 0.001 0.000 0.370 128 F C -0.052 175.797 175.800 0.081 0.000 1.251 128 F CA -1.119 56.915 58.000 0.056 0.000 1.276 128 F CB -0.018 38.991 39.000 0.015 0.000 1.682 128 F HN -0.368 nan 8.300 nan 0.000 0.697 129 L N 3.756 125.072 121.223 0.155 0.000 2.465 129 L HA 0.034 4.374 4.340 0.000 0.000 0.224 129 L C 0.628 177.432 176.870 -0.110 0.000 1.145 129 L CA 0.349 55.232 54.840 0.071 0.000 0.834 129 L CB -0.172 42.059 42.059 0.285 0.000 0.944 129 L HN 0.420 nan 8.230 nan 0.000 0.451 130 L N 1.070 121.966 121.223 -0.545 0.000 2.360 130 L HA 0.078 4.418 4.340 0.000 0.000 0.276 130 L C 0.465 176.967 176.870 -0.613 0.000 1.121 130 L CA 0.338 54.843 54.840 -0.558 0.000 0.845 130 L CB 0.470 42.189 42.059 -0.566 0.000 1.143 130 L HN -0.086 nan 8.230 nan 0.000 0.452 131 K N 3.510 123.762 120.400 -0.246 0.000 2.292 131 K HA 0.355 4.675 4.320 0.000 0.000 0.290 131 K C -0.164 176.350 176.600 -0.142 0.000 1.083 131 K CA 0.004 56.184 56.287 -0.179 0.000 0.918 131 K CB 0.234 32.674 32.500 -0.099 0.000 1.089 131 K HN 0.874 nan 8.250 nan 0.000 0.473 132 T N -0.695 113.781 114.554 -0.131 0.000 2.676 132 T HA 0.255 4.606 4.350 0.000 0.000 0.269 132 T C 0.570 175.259 174.700 -0.018 0.000 0.952 132 T CA -0.643 61.428 62.100 -0.049 0.000 1.040 132 T CB 0.865 69.732 68.868 -0.001 0.000 1.352 132 T HN 0.425 nan 8.240 nan 0.000 0.554 133 D N 0.683 121.088 120.400 0.008 0.000 2.137 133 D HA -0.085 4.555 4.640 0.000 0.000 0.202 133 D C 1.596 177.911 176.300 0.024 0.000 0.970 133 D CA 1.338 55.344 54.000 0.011 0.000 0.837 133 D CB -0.117 40.692 40.800 0.014 0.000 0.981 133 D HN 0.822 nan 8.370 nan 0.000 0.475 134 D N 0.516 120.945 120.400 0.049 0.000 2.323 134 D HA -0.124 4.516 4.640 0.000 0.000 0.209 134 D C 0.327 176.681 176.300 0.090 0.000 0.973 134 D CA 0.307 54.348 54.000 0.069 0.000 0.874 134 D CB -0.232 40.614 40.800 0.078 0.000 0.930 134 D HN -0.005 nan 8.370 nan 0.000 0.521 135 N N 0.544 119.289 118.700 0.075 0.000 2.841 135 N HA 0.224 4.964 4.740 0.000 0.000 0.257 135 N C -2.171 173.317 175.510 -0.036 0.000 1.396 135 N CA -1.712 51.366 53.050 0.047 0.000 0.823 135 N CB 1.811 40.347 38.487 0.082 0.000 1.162 135 N HN -0.237 nan 8.380 nan 0.000 0.503 136 P HA -0.031 nan 4.420 nan 0.000 0.219 136 P C 0.315 177.593 177.300 -0.036 0.000 1.150 136 P CA 1.009 64.094 63.100 -0.024 0.000 0.814 136 P CB 0.422 32.117 31.700 -0.009 0.000 0.787 137 D N -0.397 119.986 120.400 -0.029 0.000 2.347 137 D HA 0.030 4.670 4.640 0.000 0.000 0.215 137 D C 1.320 177.590 176.300 -0.051 0.000 0.976 137 D CA 0.424 54.406 54.000 -0.029 0.000 0.884 137 D CB -0.415 40.382 40.800 -0.005 0.000 0.915 137 D HN 0.088 nan 8.370 nan 0.000 0.526 138 G N 0.309 109.056 108.800 -0.089 0.000 2.474 138 G HA2 0.151 4.111 3.960 0.000 0.000 0.233 138 G HA3 0.151 4.111 3.960 0.000 0.000 0.233 138 G C 1.120 175.965 174.900 -0.091 0.000 1.278 138 G CA 0.244 45.263 45.100 -0.135 0.000 0.861 138 G HN 0.135 nan 8.290 nan 0.000 0.567 139 A N 1.656 124.437 122.820 -0.065 0.000 1.970 139 A HA 0.598 4.918 4.320 0.000 0.000 0.216 139 A C 1.453 178.926 177.584 -0.184 0.000 1.170 139 A CA 1.923 53.903 52.037 -0.096 0.000 0.645 139 A CB -0.119 18.847 19.000 -0.056 0.000 0.816 139 A HN 2.020 nan 8.150 nan 0.000 0.447 140 A N -1.310 121.433 122.820 -0.129 0.000 2.612 140 A HA 0.661 4.982 4.320 0.000 0.000 0.293 140 A C -3.216 174.382 177.584 0.024 0.000 1.075 140 A CA -1.439 50.456 52.037 -0.236 0.000 0.680 140 A CB 0.898 19.375 19.000 -0.872 0.000 1.279 140 A HN 0.014 nan 8.150 nan 0.000 0.411 141 P HA 0.251 nan 4.420 nan 0.000 0.276 141 P C 0.271 177.682 177.300 0.184 0.000 1.244 141 P CA -0.050 63.083 63.100 0.056 0.000 0.801 141 P CB 1.100 32.809 31.700 0.015 0.000 1.006 142 Q N 1.403 121.264 119.800 0.101 0.000 2.152 142 Q HA -0.254 4.086 4.340 0.000 0.000 0.206 142 Q C 1.513 177.584 176.000 0.119 0.000 0.985 142 Q CA 2.257 58.099 55.803 0.067 0.000 0.863 142 Q CB -0.705 27.985 28.738 -0.079 0.000 0.904 142 Q HN 0.391 nan 8.270 nan 0.000 0.422 143 E N -0.515 119.732 120.200 0.078 0.000 2.160 143 E HA -0.155 4.195 4.350 0.000 0.000 0.195 143 E C 1.405 178.021 176.600 0.027 0.000 0.991 143 E CA 1.269 57.695 56.400 0.045 0.000 0.810 143 E CB -0.439 29.285 29.700 0.039 0.000 0.742 143 E HN 0.556 nan 8.360 nan 0.000 0.466 144 F N -0.289 119.599 119.950 -0.102 0.000 2.146 144 F HA -0.101 4.427 4.527 0.000 0.000 0.298 144 F C 1.520 177.146 175.800 -0.289 0.000 1.096 144 F CA 1.119 58.977 58.000 -0.237 0.000 1.275 144 F CB -0.131 38.645 39.000 -0.373 0.000 1.008 144 F HN -0.059 nan 8.300 nan 0.000 0.480 145 F N 0.984 120.818 119.950 -0.194 0.000 2.163 145 F HA -0.110 4.417 4.527 0.001 0.000 0.297 145 F C 2.254 177.932 175.800 -0.204 0.000 1.094 145 F CA 1.438 59.331 58.000 -0.178 0.000 1.290 145 F CB -0.994 38.055 39.000 0.082 0.000 1.017 145 F HN -0.077 nan 8.300 nan 0.000 0.483 146 D N 0.008 120.428 120.400 0.034 0.000 2.182 146 D HA -0.131 4.510 4.640 0.000 0.000 0.201 146 D C 2.471 178.704 176.300 -0.113 0.000 0.986 146 D CA 1.313 55.295 54.000 -0.030 0.000 0.847 146 D CB -0.812 39.977 40.800 -0.019 0.000 0.942 146 D HN 0.316 nan 8.370 nan 0.000 0.467 147 G N 0.706 109.395 108.800 -0.184 0.000 2.433 147 G HA2 -0.220 3.740 3.960 0.000 0.000 0.216 147 G HA3 -0.220 3.740 3.960 0.000 0.000 0.216 147 G C 1.775 176.545 174.900 -0.216 0.000 1.186 147 G CA 0.536 45.509 45.100 -0.212 0.000 0.779 147 G HN 0.287 nan 8.290 nan 0.000 0.543 148 I N 0.405 120.795 120.570 -0.299 0.000 2.179 148 I HA -0.172 3.999 4.170 0.000 0.000 0.242 148 I C 2.825 178.745 176.117 -0.329 0.000 1.088 148 I CA 0.557 61.709 61.300 -0.247 0.000 1.357 148 I CB -0.450 37.420 38.000 -0.218 0.000 1.051 148 I HN 0.028 nan 8.210 nan 0.000 0.409 149 V N 1.276 121.014 119.914 -0.293 0.000 2.252 149 V HA -0.360 3.760 4.120 0.000 0.000 0.249 149 V C 2.779 178.711 176.094 -0.270 0.000 1.056 149 V CA 2.207 64.323 62.300 -0.307 0.000 1.022 149 V CB -1.213 30.469 31.823 -0.235 0.000 0.641 149 V HN 0.538 nan 8.190 nan 0.000 0.445 150 A N -0.246 122.456 122.820 -0.196 0.000 1.978 150 A HA -0.134 4.186 4.320 0.000 0.000 0.220 150 A C 2.381 179.875 177.584 -0.150 0.000 1.170 150 A CA 2.266 54.214 52.037 -0.149 0.000 0.636 150 A CB -0.697 18.241 19.000 -0.103 0.000 0.810 150 A HN 0.612 nan 8.150 nan 0.000 0.448 151 A N -0.655 122.063 122.820 -0.171 0.000 1.872 151 A HA 0.078 4.399 4.320 0.000 0.000 0.214 151 A C 2.211 179.638 177.584 -0.261 0.000 1.187 151 A CA 1.581 53.547 52.037 -0.120 0.000 0.614 151 A CB -0.877 18.134 19.000 0.018 0.000 0.826 151 A HN 0.385 nan 8.150 nan 0.000 0.442 152 V N 0.464 120.052 119.914 -0.545 0.000 2.295 152 V HA -0.285 3.835 4.120 0.000 0.000 0.246 152 V C 2.382 178.254 176.094 -0.370 0.000 1.049 152 V CA 2.349 64.254 62.300 -0.659 0.000 1.024 152 V CB -0.794 30.569 31.823 -0.767 0.000 0.648 152 V HN 0.531 nan 8.190 nan 0.000 0.447 153 K N 0.406 120.639 120.400 -0.279 0.000 2.152 153 K HA -0.133 4.188 4.320 0.000 0.000 0.206 153 K C 2.252 178.776 176.600 -0.127 0.000 1.048 153 K CA 1.435 57.615 56.287 -0.179 0.000 0.933 153 K CB -0.389 32.023 32.500 -0.146 0.000 0.721 153 K HN 0.502 nan 8.250 nan 0.000 0.447 154 A N 0.970 123.718 122.820 -0.119 0.000 1.929 154 A HA -0.117 4.204 4.320 0.000 0.000 0.216 154 A C 0.573 178.128 177.584 -0.049 0.000 1.176 154 A CA 1.278 53.276 52.037 -0.065 0.000 0.628 154 A CB 0.208 19.181 19.000 -0.044 0.000 0.816 154 A HN 0.303 nan 8.150 nan 0.000 0.444 155 D N -2.308 118.046 120.400 -0.077 0.000 2.369 155 D HA 0.017 4.657 4.640 0.000 0.000 0.185 155 D C 0.809 177.010 176.300 -0.166 0.000 1.253 155 D CA -0.051 53.919 54.000 -0.051 0.000 1.107 155 D CB -0.020 40.816 40.800 0.060 0.000 1.588 155 D HN 0.345 nan 8.370 nan 0.000 0.561 156 R N 1.659 121.903 120.500 -0.427 0.000 2.115 156 R HA -0.133 4.208 4.340 0.000 0.000 0.230 156 R C 0.786 176.539 176.300 -0.911 0.000 1.111 156 R CA 0.943 56.605 56.100 -0.729 0.000 0.976 156 R CB -0.464 29.366 30.300 -0.783 0.000 0.870 156 R HN 0.276 nan 8.270 nan 0.000 0.445 157 Y N 1.857 122.054 120.300 -0.171 0.000 2.097 157 Y HA -0.146 4.404 4.550 0.000 0.000 0.282 157 Y C 2.957 179.097 175.900 0.401 0.000 1.152 157 Y CA 1.399 59.615 58.100 0.194 0.000 1.136 157 Y CB -0.867 37.807 38.460 0.358 0.000 0.975 157 Y HN 0.232 nan 8.280 nan 0.000 0.498 158 A N -0.394 122.649 122.820 0.372 0.000 1.898 158 A HA -0.198 4.122 4.320 0.000 0.000 0.216 158 A C 2.182 179.895 177.584 0.214 0.000 1.181 158 A CA 1.453 53.655 52.037 0.276 0.000 0.620 158 A CB -1.396 17.718 19.000 0.189 0.000 0.819 158 A HN 0.511 nan 8.150 nan 0.000 0.442 159 F N -0.211 119.713 119.950 -0.043 0.000 2.095 159 F HA -0.235 4.292 4.527 0.001 0.000 0.298 159 F C 2.052 177.892 175.800 0.066 0.000 1.104 159 F CA 1.814 59.774 58.000 -0.067 0.000 1.232 159 F CB -0.464 38.400 39.000 -0.227 0.000 0.987 159 F HN 0.294 nan 8.300 nan 0.000 0.475 160 Y N 1.017 121.398 120.300 0.134 0.000 2.193 160 Y HA -0.230 4.320 4.550 0.000 0.000 0.285 160 Y C 2.757 178.776 175.900 0.197 0.000 1.166 160 Y CA 1.614 59.726 58.100 0.020 0.000 1.181 160 Y CB -1.766 36.776 38.460 0.137 0.000 0.976 160 Y HN 0.072 nan 8.280 nan 0.000 0.520 161 T N -0.541 114.312 114.554 0.498 0.000 2.652 161 T HA -0.199 4.151 4.350 0.000 0.000 0.267 161 T C 2.297 177.129 174.700 0.220 0.000 1.039 161 T CA 1.734 64.071 62.100 0.394 0.000 1.153 161 T CB -0.998 68.030 68.868 0.266 0.000 0.863 161 T HN 0.579 nan 8.240 nan 0.000 0.428 162 G N 0.149 108.995 108.800 0.076 0.000 2.422 162 G HA2 -0.153 3.807 3.960 0.000 0.000 0.218 162 G HA3 -0.153 3.807 3.960 0.000 0.000 0.218 162 G C 1.366 176.252 174.900 -0.023 0.000 1.140 162 G CA 0.328 45.441 45.100 0.022 0.000 0.775 162 G HN 0.469 nan 8.290 nan 0.000 0.545 163 F N 0.808 120.557 119.950 -0.336 0.000 2.095 163 F HA -0.006 4.521 4.527 0.000 0.000 0.298 163 F C 2.155 177.865 175.800 -0.150 0.000 1.104 163 F CA 1.327 59.093 58.000 -0.390 0.000 1.232 163 F CB -0.134 38.397 39.000 -0.781 0.000 0.987 163 F HN 0.114 nan 8.300 nan 0.000 0.475 164 F N 0.370 120.407 119.950 0.144 0.000 2.407 164 F HA -0.120 4.407 4.527 0.000 0.000 0.299 164 F C 2.384 178.301 175.800 0.195 0.000 1.097 164 F CA 0.891 58.965 58.000 0.123 0.000 1.422 164 F CB -1.219 37.923 39.000 0.238 0.000 1.067 164 F HN 0.065 nan 8.300 nan 0.000 0.539 165 N N 0.440 119.315 118.700 0.292 0.000 2.084 165 N HA -0.173 4.568 4.740 0.000 0.000 0.190 165 N C 1.310 176.913 175.510 0.154 0.000 1.030 165 N CA 1.673 54.851 53.050 0.213 0.000 0.849 165 N CB -0.135 38.431 38.487 0.132 0.000 1.012 165 N HN 0.215 nan 8.380 nan 0.000 0.423 166 D N -0.430 120.000 120.400 0.051 0.000 2.213 166 D HA -0.061 4.579 4.640 0.000 0.000 0.205 166 D C 1.637 177.902 176.300 -0.059 0.000 0.961 166 D CA 0.152 54.138 54.000 -0.023 0.000 0.853 166 D CB -0.359 40.381 40.800 -0.101 0.000 0.967 166 D HN 0.210 nan 8.370 nan 0.000 0.496 167 F N 0.604 120.370 119.950 -0.307 0.000 2.102 167 F HA -0.235 4.292 4.527 0.000 0.000 0.298 167 F C 1.499 177.190 175.800 -0.183 0.000 1.105 167 F CA 1.427 59.210 58.000 -0.363 0.000 1.239 167 F CB -0.159 38.515 39.000 -0.544 0.000 0.991 167 F HN -0.091 nan 8.300 nan 0.000 0.474 168 Y N 0.028 120.562 120.300 0.390 0.000 2.457 168 Y HA 0.216 4.766 4.550 0.000 0.000 0.263 168 Y C 0.546 176.537 175.900 0.152 0.000 1.164 168 Y CA -0.224 58.038 58.100 0.270 0.000 1.274 168 Y CB -0.849 37.788 38.460 0.295 0.000 1.097 168 Y HN 0.027 nan 8.280 nan 0.000 0.523 169 N N -0.032 118.805 118.700 0.229 0.000 2.738 169 N HA -0.212 4.528 4.740 0.000 0.000 0.249 169 N C 0.661 176.275 175.510 0.172 0.000 1.047 169 N CA 0.592 53.735 53.050 0.155 0.000 0.707 169 N CB -1.582 36.980 38.487 0.125 0.000 0.937 169 N HN 0.374 nan 8.380 nan 0.000 0.545 170 L N -0.153 121.187 121.223 0.196 0.000 2.079 170 L HA -0.224 4.117 4.340 0.000 0.000 0.210 170 L C 2.279 179.210 176.870 0.102 0.000 1.081 170 L CA 1.891 56.826 54.840 0.157 0.000 0.752 170 L CB -0.382 41.778 42.059 0.168 0.000 0.896 170 L HN 0.418 nan 8.230 nan 0.000 0.433 171 D N 0.177 120.631 120.400 0.091 0.000 2.228 171 D HA -0.249 4.391 4.640 0.000 0.000 0.203 171 D C 1.522 177.859 176.300 0.061 0.000 0.988 171 D CA 1.659 55.698 54.000 0.065 0.000 0.864 171 D CB -0.071 40.763 40.800 0.057 0.000 0.928 171 D HN 0.501 nan 8.370 nan 0.000 0.469 172 E N -0.279 119.965 120.200 0.073 0.000 2.132 172 E HA 0.096 4.446 4.350 0.000 0.000 0.193 172 E C 1.739 178.381 176.600 0.070 0.000 0.951 172 E CA 0.361 56.802 56.400 0.068 0.000 0.843 172 E CB -0.078 29.668 29.700 0.077 0.000 0.807 172 E HN 0.297 nan 8.360 nan 0.000 0.467 173 N N 0.453 119.207 118.700 0.090 0.000 2.415 173 N HA 0.023 4.763 4.740 0.000 0.000 0.176 173 N C -0.167 175.373 175.510 0.050 0.000 1.042 173 N CA -0.222 52.877 53.050 0.082 0.000 0.902 173 N CB 0.341 38.908 38.487 0.133 0.000 0.986 173 N HN -0.022 nan 8.380 nan 0.000 0.447 174 L N 0.788 122.038 121.223 0.045 0.000 2.513 174 L HA 0.177 4.518 4.340 0.000 0.000 0.272 174 L C 1.200 178.077 176.870 0.012 0.000 1.187 174 L CA 0.778 55.628 54.840 0.017 0.000 0.895 174 L CB -0.097 41.974 42.059 0.020 0.000 1.147 174 L HN 0.376 nan 8.230 nan 0.000 0.483 175 G N 2.170 110.971 108.800 0.002 0.000 2.179 175 G HA2 -0.336 3.624 3.960 0.000 0.000 0.260 175 G HA3 -0.336 3.624 3.960 0.000 0.000 0.260 175 G C 0.743 175.646 174.900 0.005 0.000 0.977 175 G CA 0.620 45.721 45.100 0.002 0.000 0.641 175 G HN 0.697 nan 8.290 nan 0.000 0.533 176 T N -1.078 113.481 114.554 0.008 0.000 3.478 176 T HA 0.241 4.591 4.350 0.000 0.000 0.223 176 T C 2.158 176.853 174.700 -0.009 0.000 0.958 176 T CA 0.959 63.059 62.100 -0.000 0.000 1.324 176 T CB 0.188 69.060 68.868 0.007 0.000 1.262 176 T HN 0.203 nan 8.240 nan 0.000 0.379 177 R N -0.071 120.428 120.500 -0.002 0.000 2.189 177 R HA 0.454 4.794 4.340 0.000 0.000 0.203 177 R C 0.184 176.541 176.300 0.095 0.000 1.012 177 R CA 0.320 56.414 56.100 -0.010 0.000 1.015 177 R CB 0.605 30.885 30.300 -0.033 0.000 0.938 177 R HN 0.314 nan 8.270 nan 0.000 0.472 178 I N 1.162 121.780 120.570 0.080 0.000 2.569 178 I HA 0.135 4.305 4.170 0.000 0.000 0.290 178 I C -0.496 175.612 176.117 -0.015 0.000 1.088 178 I CA -0.645 60.695 61.300 0.067 0.000 1.047 178 I CB 1.997 39.892 38.000 -0.175 0.000 1.237 178 I HN 0.031 nan 8.210 nan 0.000 0.421 179 S N 4.356 120.051 115.700 -0.008 0.000 2.632 179 S HA 0.211 4.681 4.470 0.000 0.000 0.267 179 S C 0.900 175.420 174.600 -0.133 0.000 1.276 179 S CA -0.306 57.867 58.200 -0.046 0.000 0.998 179 S CB 1.569 64.761 63.200 -0.014 0.000 0.953 179 S HN 0.841 nan 8.310 nan 0.000 0.547 180 E N 0.561 120.704 120.200 -0.095 0.000 2.150 180 E HA -0.186 4.164 4.350 0.000 0.000 0.193 180 E C 1.305 177.824 176.600 -0.135 0.000 0.985 180 E CA 1.191 57.529 56.400 -0.104 0.000 0.814 180 E CB -0.127 29.532 29.700 -0.067 0.000 0.752 180 E HN 0.804 nan 8.360 nan 0.000 0.466 181 E N 0.621 120.744 120.200 -0.127 0.000 2.072 181 E HA -0.129 4.221 4.350 0.000 0.000 0.191 181 E C 1.916 178.380 176.600 -0.227 0.000 0.985 181 E CA 1.298 57.616 56.400 -0.136 0.000 0.801 181 E CB -0.241 29.404 29.700 -0.091 0.000 0.750 181 E HN 0.377 nan 8.360 nan 0.000 0.452 182 A N 0.566 123.184 122.820 -0.337 0.000 1.883 182 A HA -0.184 4.137 4.320 0.000 0.000 0.217 182 A C 2.473 179.699 177.584 -0.598 0.000 1.186 182 A CA 1.638 53.289 52.037 -0.643 0.000 0.624 182 A CB -0.835 17.520 19.000 -1.074 0.000 0.822 182 A HN 0.155 nan 8.150 nan 0.000 0.444 183 V N -0.074 119.553 119.914 -0.479 0.000 2.407 183 V HA -0.238 3.883 4.120 0.000 0.000 0.248 183 V C 2.594 178.543 176.094 -0.243 0.000 1.055 183 V CA 2.223 64.293 62.300 -0.382 0.000 1.049 183 V CB -0.913 30.774 31.823 -0.226 0.000 0.662 183 V HN 0.669 nan 8.190 nan 0.000 0.455 184 R N 0.856 121.251 120.500 -0.174 0.000 2.081 184 R HA -0.195 4.145 4.340 0.000 0.000 0.235 184 R C 2.326 178.608 176.300 -0.029 0.000 1.131 184 R CA 2.011 58.067 56.100 -0.074 0.000 0.960 184 R CB -0.493 29.755 30.300 -0.088 0.000 0.856 184 R HN 0.653 nan 8.270 nan 0.000 0.436 185 N N -0.371 118.243 118.700 -0.142 0.000 2.120 185 N HA -0.132 4.608 4.740 0.000 0.000 0.188 185 N C 1.372 176.781 175.510 -0.169 0.000 1.024 185 N CA 1.694 54.659 53.050 -0.142 0.000 0.852 185 N CB -0.017 38.337 38.487 -0.223 0.000 1.003 185 N HN 0.169 nan 8.380 nan 0.000 0.424 186 S N 0.140 115.654 115.700 -0.311 0.000 2.359 186 S HA -0.169 4.301 4.470 0.000 0.000 0.224 186 S C 1.363 175.752 174.600 -0.353 0.000 1.035 186 S CA 1.294 59.208 58.200 -0.477 0.000 1.018 186 S CB -0.551 62.060 63.200 -0.982 0.000 0.876 186 S HN 0.594 nan 8.310 nan 0.000 0.448 187 W N 2.518 123.624 121.300 -0.323 0.000 2.355 187 W HA -0.093 4.568 4.660 0.002 0.000 0.309 187 W C 1.819 178.341 176.519 0.005 0.000 1.206 187 W CA 1.468 58.827 57.345 0.023 0.000 1.284 187 W CB -0.687 28.840 29.460 0.112 0.000 1.145 187 W HN 0.312 nan 8.180 nan 0.000 0.502 188 N N -0.862 117.997 118.700 0.265 0.000 2.104 188 N HA -0.213 4.527 4.740 0.000 0.000 0.190 188 N C 1.566 177.001 175.510 -0.126 0.000 1.024 188 N CA 2.261 55.378 53.050 0.112 0.000 0.853 188 N CB -0.532 38.050 38.487 0.158 0.000 1.008 188 N HN 0.077 nan 8.380 nan 0.000 0.424 189 T N 0.661 115.136 114.554 -0.132 0.000 2.684 189 T HA -0.142 4.208 4.350 0.000 0.000 0.267 189 T C 2.062 176.616 174.700 -0.243 0.000 1.036 189 T CA 1.291 63.300 62.100 -0.150 0.000 1.148 189 T CB -0.369 68.424 68.868 -0.126 0.000 0.863 189 T HN 0.344 nan 8.240 nan 0.000 0.436 190 A N 1.587 124.168 122.820 -0.398 0.000 1.877 190 A HA 0.157 4.478 4.320 0.000 0.000 0.216 190 A C 2.677 179.816 177.584 -0.742 0.000 1.186 190 A CA 1.837 53.433 52.037 -0.735 0.000 0.620 190 A CB -1.210 17.049 19.000 -1.235 0.000 0.822 190 A HN 0.511 nan 8.150 nan 0.000 0.443 191 A N 0.113 122.517 122.820 -0.693 0.000 2.024 191 A HA -0.119 4.202 4.320 0.000 0.000 0.220 191 A C 2.436 179.987 177.584 -0.055 0.000 1.164 191 A CA 2.336 54.207 52.037 -0.277 0.000 0.643 191 A CB -0.831 17.782 19.000 -0.645 0.000 0.806 191 A HN 1.053 nan 8.150 nan 0.000 0.451 192 S N -0.402 115.213 115.700 -0.141 0.000 2.489 192 S HA 0.261 4.731 4.470 0.000 0.000 0.228 192 S C 1.214 175.769 174.600 -0.075 0.000 0.995 192 S CA 0.569 58.729 58.200 -0.068 0.000 0.934 192 S CB -0.745 62.418 63.200 -0.063 0.000 0.771 192 S HN 0.731 nan 8.310 nan 0.000 0.522 193 G N 0.521 109.238 108.800 -0.137 0.000 2.636 193 G HA2 0.470 4.430 3.960 0.000 0.000 0.246 193 G HA3 0.470 4.430 3.960 0.000 0.000 0.246 193 G C 0.329 175.116 174.900 -0.188 0.000 1.216 193 G CA -0.286 44.677 45.100 -0.227 0.000 0.854 193 G HN 0.554 nan 8.290 nan 0.000 0.572 194 G N -0.492 108.155 108.800 -0.254 0.000 2.441 194 G HA2 0.325 4.285 3.960 0.000 0.000 0.243 194 G HA3 0.325 4.285 3.960 0.000 0.000 0.243 194 G C 0.790 175.580 174.900 -0.184 0.000 1.281 194 G CA 0.199 45.200 45.100 -0.165 0.000 0.854 194 G HN 0.756 nan 8.290 nan 0.000 0.560 195 F N 2.321 122.236 119.950 -0.059 0.000 2.126 195 F HA -0.068 4.459 4.527 0.000 0.000 0.299 195 F C 1.878 177.607 175.800 -0.118 0.000 1.096 195 F CA 1.217 59.164 58.000 -0.089 0.000 1.255 195 F CB -0.504 38.474 39.000 -0.037 0.000 0.997 195 F HN 0.395 nan 8.300 nan 0.000 0.479 196 F N 1.671 120.802 119.950 -1.364 0.000 2.113 196 F HA 0.018 4.545 4.527 0.001 0.000 0.297 196 F C 2.505 177.880 175.800 -0.708 0.000 1.103 196 F CA 1.474 58.847 58.000 -1.044 0.000 1.248 196 F CB -0.952 37.377 39.000 -1.118 0.000 0.999 196 F HN 0.089 nan 8.300 nan 0.000 0.475 197 A N 0.394 122.875 122.820 -0.566 0.000 1.940 197 A HA -0.133 4.187 4.320 0.000 0.000 0.219 197 A C 2.397 179.724 177.584 -0.427 0.000 1.176 197 A CA 1.858 53.434 52.037 -0.768 0.000 0.631 197 A CB -1.577 17.024 19.000 -0.666 0.000 0.814 197 A HN 0.516 nan 8.150 nan 0.000 0.446 198 A N -0.217 122.417 122.820 -0.310 0.000 1.883 198 A HA 0.103 4.424 4.320 0.000 0.000 0.217 198 A C 2.491 179.994 177.584 -0.134 0.000 1.186 198 A CA 2.347 54.364 52.037 -0.034 0.000 0.624 198 A CB -0.976 17.982 19.000 -0.070 0.000 0.822 198 A HN 1.112 nan 8.150 nan 0.000 0.444 199 A N -0.879 121.718 122.820 -0.373 0.000 1.970 199 A HA 0.389 4.709 4.320 0.000 0.000 0.216 199 A C 2.369 179.638 177.584 -0.524 0.000 1.170 199 A CA 1.522 53.285 52.037 -0.457 0.000 0.645 199 A CB -0.681 18.051 19.000 -0.446 0.000 0.816 199 A HN 0.978 nan 8.150 nan 0.000 0.447 200 A N -0.169 122.273 122.820 -0.631 0.000 2.016 200 A HA 0.343 4.663 4.320 0.000 0.000 0.217 200 A C 2.385 179.752 177.584 -0.361 0.000 1.162 200 A CA 1.459 53.177 52.037 -0.533 0.000 0.662 200 A CB -0.752 17.853 19.000 -0.659 0.000 0.812 200 A HN 0.859 nan 8.150 nan 0.000 0.450 201 A N 0.913 123.562 122.820 -0.286 0.000 1.865 201 A HA -0.066 4.254 4.320 0.000 0.000 0.217 201 A C 0.178 177.250 177.584 -0.854 0.000 1.191 201 A CA 1.896 53.817 52.037 -0.194 0.000 0.623 201 A CB -1.757 17.379 19.000 0.227 0.000 0.826 201 A HN 0.439 nan 8.150 nan 0.000 0.444 202 P HA -0.175 nan 4.420 nan 0.000 0.218 202 P C 1.627 178.348 177.300 -0.966 0.000 1.146 202 P CA 2.037 63.947 63.100 -1.983 0.000 0.813 202 P CB -0.464 30.375 31.700 -1.434 0.000 0.778 203 T N -4.014 110.175 114.554 -0.609 0.000 2.951 203 T HA -0.120 4.230 4.350 0.000 0.000 0.268 203 T C 1.728 176.017 174.700 -0.685 0.000 1.073 203 T CA 1.798 63.611 62.100 -0.479 0.000 1.134 203 T CB -1.619 67.097 68.868 -0.253 0.000 0.884 203 T HN 0.226 nan 8.240 nan 0.000 0.479 204 T N -2.229 112.076 114.554 -0.415 0.000 3.055 204 T HA -0.018 4.332 4.350 0.000 0.000 0.265 204 T C 1.552 176.348 174.700 0.160 0.000 1.111 204 T CA 0.105 62.147 62.100 -0.096 0.000 1.118 204 T CB -0.653 68.258 68.868 0.072 0.000 0.909 204 T HN 0.452 nan 8.240 nan 0.000 0.501 205 W N 2.528 123.776 121.300 -0.087 0.000 2.350 205 W HA 0.011 4.671 4.660 0.000 0.000 0.289 205 W C 1.358 177.861 176.519 -0.026 0.000 1.215 205 W CA 0.133 57.510 57.345 0.053 0.000 1.236 205 W CB -1.395 28.171 29.460 0.177 0.000 1.130 205 W HN 0.630 nan 8.180 nan 0.000 0.541 206 Y N -0.777 119.509 120.300 -0.023 0.000 2.811 206 Y HA 0.551 5.101 4.550 0.000 0.000 0.330 206 Y C 0.403 176.367 175.900 0.107 0.000 1.081 206 Y CA -1.130 56.917 58.100 -0.088 0.000 1.408 206 Y CB -1.386 36.792 38.460 -0.470 0.000 1.235 206 Y HN -0.396 nan 8.280 nan 0.000 0.529 207 T N 1.697 116.218 114.554 -0.054 0.000 2.930 207 T HA -0.030 4.321 4.350 0.000 0.000 0.306 207 T C -0.357 174.033 174.700 -0.516 0.000 1.045 207 T CA -0.003 61.886 62.100 -0.351 0.000 1.134 207 T CB 0.374 68.913 68.868 -0.549 0.000 0.961 207 T HN 0.392 nan 8.240 nan 0.000 0.545 208 D N 1.665 121.665 120.400 -0.666 0.000 2.365 208 D HA 0.171 4.812 4.640 0.000 0.000 0.237 208 D C -0.268 175.639 176.300 -0.656 0.000 1.190 208 D CA -0.546 52.931 54.000 -0.871 0.000 0.867 208 D CB 0.061 40.014 40.800 -1.412 0.000 1.050 208 D HN 0.373 nan 8.370 nan 0.000 0.491 209 F N 2.377 122.207 119.950 -0.201 0.000 2.645 209 F HA 0.289 4.816 4.527 0.000 0.000 0.300 209 F C 2.056 177.763 175.800 -0.154 0.000 1.115 209 F CA -0.349 57.545 58.000 -0.176 0.000 1.355 209 F CB 0.071 38.945 39.000 -0.211 0.000 1.026 209 F HN 0.282 nan 8.300 nan 0.000 0.536 210 R N 0.435 120.904 120.500 -0.052 0.000 2.105 210 R HA -0.144 4.196 4.340 0.000 0.000 0.239 210 R C 2.189 178.480 176.300 -0.015 0.000 1.135 210 R CA 1.420 57.502 56.100 -0.030 0.000 0.967 210 R CB -0.418 29.849 30.300 -0.054 0.000 0.861 210 R HN 0.291 nan 8.270 nan 0.000 0.442 211 A N 0.547 123.344 122.820 -0.037 0.000 2.218 211 A HA -0.034 4.286 4.320 0.000 0.000 0.209 211 A C 1.076 178.673 177.584 0.021 0.000 1.168 211 A CA 0.653 52.681 52.037 -0.015 0.000 0.804 211 A CB 0.105 19.078 19.000 -0.044 0.000 0.834 211 A HN 0.127 nan 8.150 nan 0.000 0.482 212 D N 0.501 120.934 120.400 0.055 0.000 2.137 212 D HA -0.059 4.581 4.640 0.000 0.000 0.202 212 D C 1.930 178.292 176.300 0.102 0.000 0.970 212 D CA 0.924 54.984 54.000 0.101 0.000 0.837 212 D CB -0.252 40.657 40.800 0.182 0.000 0.981 212 D HN 0.502 nan 8.370 nan 0.000 0.475 213 I N 1.468 122.090 120.570 0.087 0.000 2.145 213 I HA -0.244 3.926 4.170 0.000 0.000 0.244 213 I C -0.592 175.588 176.117 0.106 0.000 1.075 213 I CA 1.338 62.703 61.300 0.108 0.000 1.332 213 I CB -1.880 36.185 38.000 0.108 0.000 1.033 213 I HN -0.008 nan 8.210 nan 0.000 0.410 214 P HA -0.109 nan 4.420 nan 0.000 0.222 214 P C 1.381 178.721 177.300 0.066 0.000 1.147 214 P CA 1.047 64.183 63.100 0.061 0.000 0.790 214 P CB -0.048 31.675 31.700 0.039 0.000 0.780 215 R N -0.784 119.762 120.500 0.076 0.000 2.275 215 R HA 0.123 4.464 4.340 0.000 0.000 0.199 215 R C 0.723 177.088 176.300 0.108 0.000 0.989 215 R CA 0.243 56.389 56.100 0.078 0.000 1.016 215 R CB -0.618 29.728 30.300 0.077 0.000 0.918 215 R HN 0.315 nan 8.270 nan 0.000 0.473 216 I N 2.128 122.782 120.570 0.140 0.000 2.406 216 I HA -0.051 4.119 4.170 0.000 0.000 0.293 216 I C 1.265 177.468 176.117 0.143 0.000 1.101 216 I CA 0.186 61.595 61.300 0.181 0.000 1.334 216 I CB 0.572 38.729 38.000 0.261 0.000 1.421 216 I HN -0.155 nan 8.210 nan 0.000 0.513 217 D N 4.549 125.027 120.400 0.129 0.000 2.216 217 D HA -0.005 4.636 4.640 0.000 0.000 0.208 217 D C 0.584 176.947 176.300 0.105 0.000 0.960 217 D CA 0.840 54.903 54.000 0.105 0.000 0.861 217 D CB 0.632 41.492 40.800 0.101 0.000 0.985 217 D HN 0.334 nan 8.370 nan 0.000 0.493 218 V N -0.644 119.347 119.914 0.128 0.000 2.834 218 V HA 0.575 4.695 4.120 0.000 0.000 0.313 218 V C -2.588 173.606 176.094 0.165 0.000 1.060 218 V CA -1.954 60.423 62.300 0.128 0.000 0.989 218 V CB 0.915 32.815 31.823 0.129 0.000 1.041 218 V HN -0.192 nan 8.190 nan 0.000 0.459 219 P HA 0.418 nan 4.420 nan 0.000 0.265 219 P C -0.496 177.035 177.300 0.385 0.000 1.193 219 P CA 0.495 63.742 63.100 0.245 0.000 0.765 219 P CB 0.474 32.292 31.700 0.197 0.000 0.823 220 A N 3.036 126.061 122.820 0.341 0.000 2.413 220 A HA 0.759 5.080 4.320 0.000 0.000 0.307 220 A C -1.418 176.090 177.584 -0.128 0.000 1.087 220 A CA -0.677 51.485 52.037 0.209 0.000 0.750 220 A CB 1.130 20.303 19.000 0.289 0.000 1.296 220 A HN 0.532 nan 8.150 nan 0.000 0.423 221 L N 1.388 122.327 121.223 -0.474 0.000 2.365 221 L HA 0.800 5.141 4.340 0.000 0.000 0.273 221 L C -1.412 175.337 176.870 -0.201 0.000 1.000 221 L CA -0.260 54.197 54.840 -0.638 0.000 0.819 221 L CB 1.400 42.660 42.059 -1.331 0.000 1.284 221 L HN 0.573 nan 8.230 nan 0.000 0.418 222 I N 5.970 126.431 120.570 -0.181 0.000 2.389 222 I HA 0.490 4.660 4.170 0.000 0.000 0.288 222 I C -1.022 174.948 176.117 -0.246 0.000 0.999 222 I CA -0.433 60.793 61.300 -0.123 0.000 1.129 222 I CB 1.821 39.706 38.000 -0.192 0.000 1.288 222 I HN 0.520 nan 8.210 nan 0.000 0.444 223 L N 6.609 127.756 121.223 -0.127 0.000 2.438 223 L HA 0.580 4.921 4.340 0.000 0.000 0.270 223 L C -1.470 175.367 176.870 -0.055 0.000 0.972 223 L CA -0.300 54.436 54.840 -0.173 0.000 0.831 223 L CB 1.711 43.699 42.059 -0.117 0.000 1.273 223 L HN 0.624 nan 8.230 nan 0.000 0.405 224 H N 1.989 120.920 119.070 -0.231 0.000 2.895 224 H HA 0.667 5.223 4.556 0.000 0.000 0.373 224 H C -0.287 174.961 175.328 -0.134 0.000 1.174 224 H CA -0.130 55.840 56.048 -0.130 0.000 1.144 224 H CB 2.250 31.964 29.762 -0.080 0.000 1.793 224 H HN 0.701 nan 8.280 nan 0.000 0.551 225 G N 0.597 109.345 108.800 -0.087 0.000 2.325 225 G HA2 0.223 4.183 3.960 0.000 0.000 0.298 225 G HA3 0.223 4.183 3.960 0.000 0.000 0.298 225 G C 1.047 175.982 174.900 0.059 0.000 1.134 225 G CA 0.097 45.141 45.100 -0.093 0.000 0.876 225 G HN 0.773 nan 8.290 nan 0.000 0.452 226 T N -0.160 114.395 114.554 0.001 0.000 2.995 226 T HA -0.001 4.350 4.350 0.000 0.000 0.269 226 T C 1.933 176.648 174.700 0.026 0.000 1.091 226 T CA 1.210 63.331 62.100 0.035 0.000 1.128 226 T CB 0.106 68.986 68.868 0.019 0.000 0.891 226 T HN 0.511 nan 8.240 nan 0.000 0.492 227 G N 0.952 109.750 108.800 -0.004 0.000 3.383 227 G HA2 0.125 4.085 3.960 0.000 0.000 0.251 227 G HA3 0.125 4.085 3.960 0.000 0.000 0.251 227 G C -0.032 174.870 174.900 0.004 0.000 1.203 227 G CA -0.439 44.662 45.100 0.002 0.000 0.852 227 G HN 0.425 nan 8.290 nan 0.000 0.531 228 D N 0.608 121.024 120.400 0.026 0.000 2.349 228 D HA 0.114 4.755 4.640 0.000 0.000 0.266 228 D C 1.318 177.618 176.300 0.000 0.000 1.293 228 D CA -0.046 53.970 54.000 0.026 0.000 0.926 228 D CB 0.661 41.525 40.800 0.107 0.000 1.090 228 D HN 0.214 nan 8.370 nan 0.000 0.502 229 R N 1.621 122.091 120.500 -0.050 0.000 2.254 229 R HA 0.043 4.383 4.340 0.000 0.000 0.195 229 R C 1.690 177.913 176.300 -0.128 0.000 0.957 229 R CA 0.429 56.488 56.100 -0.068 0.000 1.024 229 R CB 0.416 30.686 30.300 -0.050 0.000 0.952 229 R HN 0.320 nan 8.270 nan 0.000 0.484 230 T N 0.706 115.116 114.554 -0.241 0.000 2.866 230 T HA 0.166 4.517 4.350 0.000 0.000 0.250 230 T C 0.616 175.125 174.700 -0.317 0.000 1.033 230 T CA 0.667 62.524 62.100 -0.405 0.000 1.145 230 T CB 0.239 68.613 68.868 -0.824 0.000 0.866 230 T HN 0.007 nan 8.240 nan 0.000 0.434 231 L N 2.374 123.450 121.223 -0.245 0.000 2.384 231 L HA 0.391 4.731 4.340 0.000 0.000 0.261 231 L C -2.846 174.094 176.870 0.117 0.000 1.024 231 L CA -2.281 52.540 54.840 -0.032 0.000 0.899 231 L CB 1.364 43.457 42.059 0.057 0.000 1.243 231 L HN -0.129 nan 8.230 nan 0.000 0.449 232 P HA -0.057 nan 4.420 nan 0.000 0.256 232 P C 1.222 178.487 177.300 -0.059 0.000 1.173 232 P CA 0.538 63.631 63.100 -0.011 0.000 0.768 232 P CB 0.653 32.320 31.700 -0.054 0.000 0.758 233 I N 4.321 124.847 120.570 -0.072 0.000 2.300 233 I HA -0.310 3.860 4.170 0.000 0.000 0.252 233 I C 1.811 177.822 176.117 -0.177 0.000 1.119 233 I CA 1.612 62.730 61.300 -0.303 0.000 1.384 233 I CB 0.057 37.987 38.000 -0.116 0.000 1.062 233 I HN 0.391 nan 8.210 nan 0.000 0.426 234 E N 0.314 120.465 120.200 -0.081 0.000 2.268 234 E HA -0.219 4.131 4.350 0.000 0.000 0.195 234 E C 1.022 177.596 176.600 -0.043 0.000 0.995 234 E CA 1.474 57.846 56.400 -0.046 0.000 0.836 234 E CB -0.707 28.974 29.700 -0.033 0.000 0.763 234 E HN 0.674 nan 8.360 nan 0.000 0.491 235 N N 0.324 118.992 118.700 -0.053 0.000 2.254 235 N HA 0.006 4.747 4.740 0.000 0.000 0.190 235 N C 1.069 176.570 175.510 -0.015 0.000 1.107 235 N CA 0.853 53.883 53.050 -0.034 0.000 0.869 235 N CB 0.852 39.315 38.487 -0.040 0.000 0.983 235 N HN 0.350 nan 8.380 nan 0.000 0.487 236 T N -3.027 111.500 114.554 -0.045 0.000 2.638 236 T HA 0.454 4.805 4.350 0.000 0.000 0.169 236 T C 1.943 176.664 174.700 0.036 0.000 0.790 236 T CA 0.341 62.427 62.100 -0.024 0.000 1.151 236 T CB -0.738 68.103 68.868 -0.045 0.000 2.581 236 T HN -0.122 nan 8.240 nan 0.000 0.391 237 A N 1.878 124.652 122.820 -0.077 0.000 1.909 237 A HA -0.240 4.081 4.320 0.000 0.000 0.221 237 A C 2.550 180.265 177.584 0.218 0.000 1.223 237 A CA 2.523 54.634 52.037 0.124 0.000 0.658 237 A CB -1.155 17.821 19.000 -0.041 0.000 0.831 237 A HN 0.679 nan 8.150 nan 0.000 0.462 238 R N -1.257 119.296 120.500 0.088 0.000 2.096 238 R HA -0.078 4.263 4.340 0.000 0.000 0.235 238 R C 2.154 178.472 176.300 0.029 0.000 1.127 238 R CA 1.487 57.612 56.100 0.042 0.000 0.968 238 R CB -0.586 29.723 30.300 0.015 0.000 0.861 238 R HN 0.564 nan 8.270 nan 0.000 0.440 239 V N 0.257 120.208 119.914 0.062 0.000 2.788 239 V HA -0.099 4.022 4.120 0.000 0.000 0.251 239 V C 1.763 177.946 176.094 0.147 0.000 1.068 239 V CA 1.114 63.454 62.300 0.067 0.000 1.090 239 V CB -0.460 31.389 31.823 0.044 0.000 0.710 239 V HN 0.188 nan 8.190 nan 0.000 0.467 240 F N 1.678 121.621 119.950 -0.011 0.000 2.134 240 F HA -0.107 4.421 4.527 0.000 0.000 0.299 240 F C 2.361 178.168 175.800 0.011 0.000 1.097 240 F CA 2.182 60.169 58.000 -0.020 0.000 1.264 240 F CB -1.191 37.783 39.000 -0.043 0.000 1.001 240 F HN 0.487 nan 8.300 nan 0.000 0.479 241 H N -0.075 118.923 119.070 -0.119 0.000 2.421 241 H HA -0.125 4.431 4.556 0.001 0.000 0.298 241 H C 2.129 177.345 175.328 -0.187 0.000 1.087 241 H CA 1.302 57.177 56.048 -0.289 0.000 1.330 241 H CB 0.161 29.575 29.762 -0.581 0.000 1.388 241 H HN 0.246 nan 8.280 nan 0.000 0.526 242 K N -0.017 120.303 120.400 -0.133 0.000 2.148 242 K HA -0.020 4.301 4.320 0.000 0.000 0.204 242 K C 2.219 178.760 176.600 -0.099 0.000 1.050 242 K CA 0.786 56.971 56.287 -0.170 0.000 0.942 242 K CB 0.123 32.571 32.500 -0.086 0.000 0.724 242 K HN 0.233 nan 8.250 nan 0.000 0.446 243 A N 0.262 123.083 122.820 0.001 0.000 2.067 243 A HA -0.006 4.314 4.320 0.000 0.000 0.217 243 A C 0.877 178.483 177.584 0.036 0.000 1.156 243 A CA 0.749 52.817 52.037 0.052 0.000 0.683 243 A CB 0.191 19.272 19.000 0.135 0.000 0.808 243 A HN 0.211 nan 8.150 nan 0.000 0.455 244 L N 0.330 121.546 121.223 -0.010 0.000 2.480 244 L HA 0.358 4.699 4.340 0.000 0.000 0.253 244 L C -2.012 174.812 176.870 -0.078 0.000 1.324 244 L CA -1.582 53.243 54.840 -0.025 0.000 0.916 244 L CB 1.648 43.697 42.059 -0.016 0.000 1.160 244 L HN -0.064 nan 8.230 nan 0.000 0.503 245 P HA -0.180 nan 4.420 nan 0.000 0.218 245 P C 1.417 178.658 177.300 -0.099 0.000 1.148 245 P CA 1.070 63.948 63.100 -0.369 0.000 0.822 245 P CB 0.462 32.033 31.700 -0.214 0.000 0.784 246 S N -0.506 115.193 115.700 -0.001 0.000 2.399 246 S HA 0.014 4.485 4.470 0.000 0.000 0.231 246 S C 1.194 175.874 174.600 0.133 0.000 1.022 246 S CA 0.500 58.743 58.200 0.071 0.000 0.983 246 S CB -0.934 62.298 63.200 0.053 0.000 0.803 246 S HN 0.245 nan 8.310 nan 0.000 0.480 247 A N 1.635 124.544 122.820 0.148 0.000 2.498 247 A HA 0.250 4.571 4.320 0.000 0.000 0.239 247 A C 0.174 177.826 177.584 0.113 0.000 1.068 247 A CA -0.212 51.889 52.037 0.106 0.000 0.766 247 A CB 0.014 19.013 19.000 -0.002 0.000 1.003 247 A HN 0.643 nan 8.150 nan 0.000 0.497 248 E N 0.892 121.120 120.200 0.045 0.000 2.313 248 E HA 0.401 4.751 4.350 0.000 0.000 0.276 248 E C -1.375 175.178 176.600 -0.079 0.000 1.031 248 E CA -0.217 56.198 56.400 0.026 0.000 0.857 248 E CB 0.496 30.237 29.700 0.068 0.000 1.040 248 E HN 0.584 nan 8.360 nan 0.000 0.408 249 Y N 3.861 123.987 120.300 -0.290 0.000 2.386 249 Y HA 0.454 5.004 4.550 0.000 0.000 0.334 249 Y C -1.816 173.958 175.900 -0.211 0.000 1.002 249 Y CA -0.800 57.075 58.100 -0.375 0.000 1.068 249 Y CB 1.483 39.441 38.460 -0.837 0.000 1.203 249 Y HN 0.331 nan 8.280 nan 0.000 0.443 250 V N 6.088 125.653 119.914 -0.581 0.000 2.444 250 V HA 0.373 4.493 4.120 0.000 0.000 0.294 250 V C -0.791 175.007 176.094 -0.493 0.000 1.022 250 V CA -0.911 61.155 62.300 -0.391 0.000 0.850 250 V CB 1.635 33.327 31.823 -0.219 0.000 0.992 250 V HN 0.756 nan 8.190 nan 0.000 0.426 251 E N 3.086 123.104 120.200 -0.303 0.000 2.175 251 E HA 0.508 4.858 4.350 0.000 0.000 0.278 251 E C -1.184 175.350 176.600 -0.111 0.000 0.969 251 E CA -0.585 55.698 56.400 -0.195 0.000 0.796 251 E CB 2.485 32.150 29.700 -0.059 0.000 1.104 251 E HN 0.451 nan 8.360 nan 0.000 0.395 252 V N 3.487 123.336 119.914 -0.109 0.000 2.311 252 V HA 0.076 4.197 4.120 0.000 0.000 0.275 252 V C 0.028 176.050 176.094 -0.120 0.000 1.022 252 V CA -0.701 61.528 62.300 -0.118 0.000 0.830 252 V CB 0.989 32.718 31.823 -0.156 0.000 1.012 252 V HN 0.624 nan 8.190 nan 0.000 0.452 253 E N 3.743 123.902 120.200 -0.068 0.000 2.491 253 E HA 0.328 4.679 4.350 0.000 0.000 0.250 253 E C 1.301 177.870 176.600 -0.052 0.000 1.061 253 E CA 1.322 57.700 56.400 -0.035 0.000 0.942 253 E CB 0.127 29.828 29.700 0.001 0.000 0.957 253 E HN 0.963 nan 8.360 nan 0.000 0.480 254 G N 3.012 111.785 108.800 -0.046 0.000 2.187 254 G HA2 -0.288 3.672 3.960 0.000 0.000 0.261 254 G HA3 -0.288 3.672 3.960 0.000 0.000 0.261 254 G C 0.375 175.208 174.900 -0.110 0.000 1.000 254 G CA 0.269 45.349 45.100 -0.033 0.000 0.718 254 G HN 0.800 nan 8.290 nan 0.000 0.519 255 A N 0.715 123.352 122.820 -0.305 0.000 2.354 255 A HA 0.777 5.097 4.320 0.000 0.000 0.269 255 A C -0.724 176.740 177.584 -0.200 0.000 1.109 255 A CA -0.676 51.014 52.037 -0.578 0.000 0.800 255 A CB 1.111 19.692 19.000 -0.698 0.000 1.045 255 A HN 0.283 nan 8.150 nan 0.000 0.489 256 P HA 0.081 nan 4.420 nan 0.000 0.307 256 P C 0.386 177.632 177.300 -0.089 0.000 1.306 256 P CA -0.003 63.082 63.100 -0.024 0.000 0.742 256 P CB 0.536 32.283 31.700 0.080 0.000 1.349 257 H N -0.345 118.561 119.070 -0.274 0.000 2.321 257 H HA -0.038 4.518 4.556 0.000 0.000 0.300 257 H C 1.718 176.823 175.328 -0.372 0.000 1.087 257 H CA 2.353 58.139 56.048 -0.437 0.000 1.319 257 H CB -1.078 28.274 29.762 -0.682 0.000 1.379 257 H HN 0.510 nan 8.280 nan 0.000 0.501 258 G N 1.167 109.638 108.800 -0.548 0.000 3.375 258 G HA2 0.050 4.010 3.960 0.000 0.000 0.247 258 G HA3 0.050 4.010 3.960 0.000 0.000 0.247 258 G C 1.502 176.451 174.900 0.081 0.000 1.343 258 G CA 0.328 45.250 45.100 -0.297 0.000 1.368 258 G HN 0.617 nan 8.290 nan 0.000 0.549 259 L N -2.218 118.986 121.223 -0.032 0.000 2.353 259 L HA 0.087 4.427 4.340 0.000 0.000 0.220 259 L C 2.145 179.024 176.870 0.015 0.000 1.133 259 L CA 0.739 55.606 54.840 0.045 0.000 0.798 259 L CB -0.349 41.666 42.059 -0.074 0.000 0.922 259 L HN 0.188 nan 8.230 nan 0.000 0.445 260 L N -1.113 120.010 121.223 -0.167 0.000 2.079 260 L HA -0.196 4.144 4.340 0.000 0.000 0.210 260 L C 2.596 179.467 176.870 0.003 0.000 1.081 260 L CA 1.839 56.565 54.840 -0.190 0.000 0.752 260 L CB -0.723 41.025 42.059 -0.518 0.000 0.896 260 L HN 0.587 nan 8.230 nan 0.000 0.433 261 W N 1.196 122.465 121.300 -0.051 0.000 2.587 261 W HA -0.154 4.506 4.660 0.000 0.000 0.307 261 W C 2.771 179.278 176.519 -0.019 0.000 1.138 261 W CA 1.784 59.116 57.345 -0.023 0.000 1.450 261 W CB -0.441 29.003 29.460 -0.026 0.000 1.149 261 W HN 0.288 nan 8.180 nan 0.000 0.512 262 T N -1.099 113.622 114.554 0.277 0.000 2.737 262 T HA -0.280 4.070 4.350 0.000 0.000 0.269 262 T C 0.761 175.334 174.700 -0.212 0.000 1.040 262 T CA 1.837 64.003 62.100 0.109 0.000 1.142 262 T CB -0.763 68.283 68.868 0.296 0.000 0.861 262 T HN 0.239 nan 8.240 nan 0.000 0.456 263 H N -0.085 118.969 119.070 -0.026 0.000 2.492 263 H HA 0.767 5.323 4.556 0.000 0.000 0.264 263 H C 1.745 177.026 175.328 -0.079 0.000 1.150 263 H CA -0.163 55.854 56.048 -0.052 0.000 0.962 263 H CB -0.012 29.732 29.762 -0.029 0.000 1.766 263 H HN 0.423 nan 8.280 nan 0.000 0.589 264 A N 0.731 123.506 122.820 -0.076 0.000 1.940 264 A HA -0.283 4.038 4.320 0.000 0.000 0.221 264 A C 2.175 179.724 177.584 -0.059 0.000 1.190 264 A CA 1.925 53.903 52.037 -0.098 0.000 0.647 264 A CB -0.056 18.808 19.000 -0.225 0.000 0.821 264 A HN 0.350 nan 8.150 nan 0.000 0.457 265 E N -0.166 119.991 120.200 -0.071 0.000 2.038 265 E HA -0.201 4.150 4.350 0.000 0.000 0.195 265 E C 1.980 178.576 176.600 -0.007 0.000 1.000 265 E CA 1.786 58.160 56.400 -0.043 0.000 0.803 265 E CB -0.421 29.247 29.700 -0.053 0.000 0.750 265 E HN 0.774 nan 8.360 nan 0.000 0.448 266 E N 0.123 120.333 120.200 0.018 0.000 2.106 266 E HA -0.091 4.259 4.350 0.000 0.000 0.192 266 E C 2.245 178.857 176.600 0.020 0.000 0.984 266 E CA 0.644 57.062 56.400 0.030 0.000 0.806 266 E CB -0.224 29.516 29.700 0.067 0.000 0.750 266 E HN 0.016 nan 8.360 nan 0.000 0.458 267 V N 1.703 121.632 119.914 0.025 0.000 2.270 267 V HA -0.266 3.854 4.120 0.000 0.000 0.245 267 V C 1.691 177.801 176.094 0.027 0.000 1.043 267 V CA 1.889 64.201 62.300 0.021 0.000 1.014 267 V CB -0.569 31.267 31.823 0.022 0.000 0.645 267 V HN 0.268 nan 8.190 nan 0.000 0.447 268 N N 0.261 118.974 118.700 0.022 0.000 2.069 268 N HA -0.146 4.595 4.740 0.000 0.000 0.191 268 N C 1.906 177.432 175.510 0.028 0.000 1.031 268 N CA 2.041 55.106 53.050 0.025 0.000 0.852 268 N CB -0.858 37.635 38.487 0.010 0.000 1.018 268 N HN 0.475 nan 8.380 nan 0.000 0.423 269 T N 0.957 115.523 114.554 0.021 0.000 2.708 269 T HA -0.075 4.276 4.350 0.000 0.000 0.266 269 T C 1.993 176.715 174.700 0.036 0.000 1.037 269 T CA 1.515 63.631 62.100 0.026 0.000 1.146 269 T CB -0.479 68.400 68.868 0.017 0.000 0.865 269 T HN 0.354 nan 8.240 nan 0.000 0.435 270 A N 1.305 124.143 122.820 0.030 0.000 1.883 270 A HA -0.038 4.282 4.320 0.000 0.000 0.217 270 A C 2.249 179.880 177.584 0.078 0.000 1.186 270 A CA 1.290 53.348 52.037 0.035 0.000 0.624 270 A CB -0.905 18.090 19.000 -0.008 0.000 0.822 270 A HN 0.355 nan 8.150 nan 0.000 0.444 271 L N -0.204 121.058 121.223 0.065 0.000 1.970 271 L HA -0.135 4.205 4.340 0.000 0.000 0.212 271 L C 2.440 179.367 176.870 0.093 0.000 1.071 271 L CA 1.858 56.751 54.840 0.087 0.000 0.751 271 L CB -0.774 41.311 42.059 0.044 0.000 0.889 271 L HN 0.427 nan 8.230 nan 0.000 0.432 272 L N -1.052 120.204 121.223 0.054 0.000 2.083 272 L HA -0.201 4.139 4.340 0.000 0.000 0.209 272 L C 2.559 179.474 176.870 0.076 0.000 1.083 272 L CA 1.149 56.023 54.840 0.056 0.000 0.752 272 L CB -0.788 41.313 42.059 0.070 0.000 0.899 272 L HN 0.379 nan 8.230 nan 0.000 0.433 273 A N -0.239 122.634 122.820 0.089 0.000 1.898 273 A HA -0.242 4.078 4.320 0.000 0.000 0.216 273 A C 2.151 179.800 177.584 0.109 0.000 1.181 273 A CA 1.332 53.422 52.037 0.087 0.000 0.620 273 A CB -0.750 18.301 19.000 0.086 0.000 0.819 273 A HN 0.406 nan 8.150 nan 0.000 0.442 274 F N 0.826 120.774 119.950 -0.003 0.000 2.102 274 F HA -0.113 4.414 4.527 0.001 0.000 0.298 274 F C 1.779 177.573 175.800 -0.010 0.000 1.105 274 F CA 1.743 59.740 58.000 -0.006 0.000 1.239 274 F CB -0.290 38.702 39.000 -0.014 0.000 0.991 274 F HN 0.125 nan 8.300 nan 0.000 0.474 275 L N 0.060 121.201 121.223 -0.137 0.000 2.141 275 L HA -0.103 4.237 4.340 0.000 0.000 0.209 275 L C 2.804 179.604 176.870 -0.118 0.000 1.094 275 L CA 0.867 55.551 54.840 -0.260 0.000 0.763 275 L CB -1.280 40.634 42.059 -0.241 0.000 0.908 275 L HN 0.257 nan 8.230 nan 0.000 0.437 276 A N 0.261 123.068 122.820 -0.022 0.000 1.908 276 A HA -0.153 4.168 4.320 0.000 0.000 0.218 276 A C 1.473 179.038 177.584 -0.031 0.000 1.181 276 A CA 1.126 53.175 52.037 0.021 0.000 0.627 276 A CB -0.333 18.687 19.000 0.033 0.000 0.818 276 A HN 0.308 nan 8.150 nan 0.000 0.445 277 K N 0.000 120.351 120.400 -0.082 0.000 2.780 277 K HA 0.000 4.320 4.320 0.000 0.000 0.191 277 K CA 0.000 56.236 56.287 -0.085 0.000 0.838 277 K CB 0.000 32.445 32.500 -0.092 0.000 1.064 277 K HN 0.000 nan 8.250 nan 0.000 0.543