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 1ya7_1_S DATA FIRST_RESID 4 DATA SEQUENCE KRAALIQNLR DSYTETSSFA VIEEWAAGTL QEIEGIAKAA AEAHGVIRNS DATA SEQUENCE TYGRAQAEKS PEQLLGVLQR YQDLCHNVYC QAETIRTVIA IRIPEHKEED DATA SEQUENCE NLGVAVQHAV LKIIDELEIK TLGSGEKSGS GGAPTPIGMY ALREYLSARS DATA SEQUENCE TVEDKLLGXX XXXXXXXXGG SQSPSLLLEL RQIDADFMLK VELATTHLST DATA SEQUENCE MVRAVINAYL LNWKKLIQPR TGSDHMVS 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.607 176.600 0.011 0.000 0.988 4 K CA 0.000 56.293 56.287 0.009 0.000 0.838 4 K CB 0.000 32.505 32.500 0.009 0.000 1.064 5 R N 1.772 122.279 120.500 0.011 0.000 2.075 5 R HA -0.020 4.320 4.340 -0.000 0.000 0.232 5 R C 1.745 178.054 176.300 0.014 0.000 1.126 5 R CA 1.636 57.744 56.100 0.012 0.000 0.963 5 R CB -0.233 30.074 30.300 0.012 0.000 0.858 5 R HN 0.667 nan 8.270 nan 0.000 0.435 6 A N 1.452 124.280 122.820 0.013 0.000 1.933 6 A HA -0.121 4.199 4.320 -0.000 0.000 0.218 6 A C 2.376 179.969 177.584 0.016 0.000 1.175 6 A CA 1.717 53.762 52.037 0.014 0.000 0.628 6 A CB -0.627 18.380 19.000 0.011 0.000 0.814 6 A HN 0.397 nan 8.150 nan 0.000 0.444 7 A N -0.350 122.479 122.820 0.015 0.000 1.930 7 A HA 0.005 4.325 4.320 -0.000 0.000 0.217 7 A C 2.150 179.746 177.584 0.020 0.000 1.175 7 A CA 1.372 53.419 52.037 0.016 0.000 0.627 7 A CB -0.554 18.454 19.000 0.014 0.000 0.815 7 A HN 0.469 nan 8.150 nan 0.000 0.443 8 L N -0.596 120.639 121.223 0.020 0.000 2.042 8 L HA -0.194 4.146 4.340 -0.000 0.000 0.210 8 L C 2.483 179.370 176.870 0.027 0.000 1.076 8 L CA 1.368 56.222 54.840 0.023 0.000 0.749 8 L CB -0.447 41.624 42.059 0.020 0.000 0.893 8 L HN 0.388 nan 8.230 nan 0.000 0.432 9 I N -0.981 119.604 120.570 0.025 0.000 2.286 9 I HA -0.255 3.915 4.170 -0.000 0.000 0.245 9 I C 2.601 178.738 176.117 0.033 0.000 1.104 9 I CA 0.806 62.123 61.300 0.028 0.000 1.397 9 I CB -0.145 37.869 38.000 0.023 0.000 1.072 9 I HN 0.284 nan 8.210 nan 0.000 0.417 10 Q N 1.157 120.974 119.800 0.029 0.000 2.170 10 Q HA -0.167 4.173 4.340 -0.000 0.000 0.203 10 Q C 1.821 177.843 176.000 0.037 0.000 0.976 10 Q CA 1.608 57.430 55.803 0.030 0.000 0.858 10 Q CB -0.240 28.512 28.738 0.023 0.000 0.907 10 Q HN 0.415 nan 8.270 nan 0.000 0.433 11 N N -0.404 118.318 118.700 0.037 0.000 2.106 11 N HA -0.105 4.635 4.740 -0.000 0.000 0.188 11 N C 1.668 177.218 175.510 0.067 0.000 1.029 11 N CA 0.973 54.048 53.050 0.043 0.000 0.848 11 N CB -0.395 38.114 38.487 0.038 0.000 1.007 11 N HN 0.249 nan 8.380 nan 0.000 0.423 12 L N 0.892 122.160 121.223 0.075 0.000 1.990 12 L HA -0.166 4.174 4.340 -0.000 0.000 0.213 12 L C 2.374 179.330 176.870 0.143 0.000 1.072 12 L CA 1.415 56.321 54.840 0.110 0.000 0.755 12 L CB -0.266 41.834 42.059 0.069 0.000 0.889 12 L HN 0.188 nan 8.230 nan 0.000 0.432 13 R N -0.453 120.105 120.500 0.097 0.000 2.148 13 R HA -0.127 4.213 4.340 -0.000 0.000 0.227 13 R C 1.659 178.011 176.300 0.087 0.000 1.103 13 R CA 1.142 57.300 56.100 0.097 0.000 0.983 13 R CB -0.285 30.055 30.300 0.065 0.000 0.874 13 R HN 0.386 nan 8.270 nan 0.000 0.451 14 D N -0.139 120.299 120.400 0.063 0.000 2.277 14 D HA -0.077 4.563 4.640 -0.000 0.000 0.208 14 D C 1.745 178.050 176.300 0.008 0.000 0.962 14 D CA 1.274 55.293 54.000 0.033 0.000 0.865 14 D CB 0.103 40.916 40.800 0.021 0.000 0.939 14 D HN 0.209 nan 8.370 nan 0.000 0.510 15 S N -1.237 114.481 115.700 0.030 0.000 2.517 15 S HA 0.010 4.480 4.470 -0.000 0.000 0.214 15 S C 0.201 174.617 174.600 -0.306 0.000 0.991 15 S CA -0.310 57.839 58.200 -0.086 0.000 0.906 15 S CB -0.015 63.173 63.200 -0.019 0.000 0.789 15 S HN 0.088 nan 8.310 nan 0.000 0.513 16 Y N 2.562 122.867 120.300 0.009 0.000 2.535 16 Y HA 0.424 4.974 4.550 -0.000 0.000 0.341 16 Y C 0.430 176.341 175.900 0.020 0.000 1.041 16 Y CA -0.823 57.282 58.100 0.008 0.000 1.307 16 Y CB 1.158 39.623 38.460 0.008 0.000 1.095 16 Y HN 0.272 nan 8.280 nan 0.000 0.534 17 T N -3.064 111.542 114.554 0.087 0.000 2.910 17 T HA 0.214 4.564 4.350 -0.000 0.000 0.279 17 T C 1.101 175.861 174.700 0.099 0.000 0.989 17 T CA -0.658 61.490 62.100 0.081 0.000 0.968 17 T CB 1.657 70.546 68.868 0.035 0.000 1.135 17 T HN 0.451 nan 8.240 nan 0.000 0.562 18 E N 0.253 120.518 120.200 0.109 0.000 2.160 18 E HA -0.139 4.211 4.350 -0.000 0.000 0.195 18 E C 1.877 178.537 176.600 0.100 0.000 0.991 18 E CA 1.540 58.024 56.400 0.140 0.000 0.810 18 E CB -0.732 29.053 29.700 0.141 0.000 0.742 18 E HN 0.790 nan 8.360 nan 0.000 0.466 19 T N 0.360 114.944 114.554 0.051 0.000 2.788 19 T HA -0.101 4.249 4.350 -0.000 0.000 0.268 19 T C 2.016 176.733 174.700 0.029 0.000 1.044 19 T CA 1.414 63.548 62.100 0.057 0.000 1.139 19 T CB -0.147 68.732 68.868 0.018 0.000 0.867 19 T HN 0.134 nan 8.240 nan 0.000 0.454 20 S N 1.907 117.606 115.700 -0.002 0.000 2.356 20 S HA -0.137 4.333 4.470 -0.000 0.000 0.223 20 S C 2.536 177.084 174.600 -0.087 0.000 1.032 20 S CA 1.533 59.705 58.200 -0.047 0.000 1.005 20 S CB -0.447 62.736 63.200 -0.028 0.000 0.867 20 S HN 0.754 nan 8.310 nan 0.000 0.449 21 S N 1.270 116.936 115.700 -0.055 0.000 2.395 21 S HA 0.028 4.497 4.470 -0.000 0.000 0.225 21 S C 1.628 175.984 174.600 -0.407 0.000 1.027 21 S CA 0.435 58.499 58.200 -0.226 0.000 0.965 21 S CB -0.720 62.413 63.200 -0.111 0.000 0.812 21 S HN 0.395 nan 8.310 nan 0.000 0.482 22 F N 3.430 123.184 119.950 -0.326 0.000 2.126 22 F HA 0.057 4.584 4.527 -0.000 0.000 0.299 22 F C 2.529 178.144 175.800 -0.308 0.000 1.096 22 F CA 0.649 58.459 58.000 -0.316 0.000 1.255 22 F CB -1.040 37.847 39.000 -0.188 0.000 0.997 22 F HN 0.275 nan 8.300 nan 0.000 0.479 23 A N -0.262 122.351 122.820 -0.345 0.000 1.940 23 A HA -0.141 4.179 4.320 -0.000 0.000 0.219 23 A C 2.344 179.652 177.584 -0.461 0.000 1.176 23 A CA 1.996 53.794 52.037 -0.398 0.000 0.631 23 A CB -1.389 17.482 19.000 -0.214 0.000 0.814 23 A HN 0.272 nan 8.150 nan 0.000 0.446 24 V N 0.510 120.123 119.914 -0.503 0.000 2.343 24 V HA -0.237 3.882 4.120 -0.000 0.000 0.247 24 V C 2.404 177.971 176.094 -0.880 0.000 1.051 24 V CA 1.703 63.587 62.300 -0.693 0.000 1.036 24 V CB -0.637 30.698 31.823 -0.812 0.000 0.654 24 V HN 0.522 nan 8.190 nan 0.000 0.451 25 I N 0.026 120.112 120.570 -0.807 0.000 2.315 25 I HA -0.183 3.987 4.170 -0.000 0.000 0.248 25 I C 2.493 178.373 176.117 -0.396 0.000 1.117 25 I CA 1.513 62.458 61.300 -0.591 0.000 1.404 25 I CB -1.110 36.585 38.000 -0.507 0.000 1.071 25 I HN 0.480 nan 8.210 nan 0.000 0.419 26 E N 0.461 120.316 120.200 -0.575 0.000 2.047 26 E HA -0.266 4.083 4.350 -0.000 0.000 0.191 26 E C 2.027 178.486 176.600 -0.234 0.000 0.987 26 E CA 1.220 57.348 56.400 -0.453 0.000 0.799 26 E CB -0.041 29.294 29.700 -0.608 0.000 0.752 26 E HN 0.331 nan 8.360 nan 0.000 0.449 27 E N 0.458 120.519 120.200 -0.232 0.000 2.085 27 E HA -0.201 4.149 4.350 -0.000 0.000 0.194 27 E C 1.574 178.230 176.600 0.093 0.000 0.994 27 E CA 1.340 57.691 56.400 -0.082 0.000 0.801 27 E CB -0.236 29.408 29.700 -0.092 0.000 0.743 27 E HN 0.282 nan 8.360 nan 0.000 0.453 28 W N 0.513 121.733 121.300 -0.133 0.000 2.381 28 W HA 0.158 4.818 4.660 -0.000 0.000 0.301 28 W C 2.479 178.952 176.519 -0.078 0.000 1.205 28 W CA 1.054 58.342 57.345 -0.096 0.000 1.285 28 W CB -1.345 28.058 29.460 -0.095 0.000 1.133 28 W HN 0.255 nan 8.180 nan 0.000 0.521 29 A N 0.008 122.917 122.820 0.147 0.000 1.978 29 A HA 0.046 4.366 4.320 -0.000 0.000 0.220 29 A C 2.044 179.650 177.584 0.037 0.000 1.170 29 A CA 2.574 54.652 52.037 0.069 0.000 0.636 29 A CB -0.809 18.207 19.000 0.026 0.000 0.810 29 A HN 0.129 nan 8.150 nan 0.000 0.448 30 A N -1.255 121.579 122.820 0.024 0.000 2.666 30 A HA 0.467 4.787 4.320 -0.000 0.000 0.221 30 A C 2.322 179.915 177.584 0.015 0.000 2.097 30 A CA 0.958 53.000 52.037 0.009 0.000 0.835 30 A CB -1.341 17.651 19.000 -0.013 0.000 1.409 30 A HN 0.700 nan 8.150 nan 0.000 0.531 31 G N -0.918 107.890 108.800 0.015 0.000 2.442 31 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.219 31 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.219 31 G C 1.454 176.365 174.900 0.019 0.000 1.141 31 G CA 1.935 47.044 45.100 0.014 0.000 0.763 31 G HN 0.477 nan 8.290 nan 0.000 0.554 32 T N 1.185 115.763 114.554 0.040 0.000 2.701 32 T HA 0.010 4.360 4.350 -0.000 0.000 0.263 32 T C 2.442 177.120 174.700 -0.037 0.000 1.040 32 T CA 0.829 62.931 62.100 0.003 0.000 1.147 32 T CB -0.230 68.635 68.868 -0.005 0.000 0.865 32 T HN 0.139 nan 8.240 nan 0.000 0.426 33 L N 0.952 122.159 121.223 -0.027 0.000 2.042 33 L HA -0.181 4.159 4.340 -0.000 0.000 0.210 33 L C 2.929 179.788 176.870 -0.019 0.000 1.076 33 L CA 1.488 56.307 54.840 -0.034 0.000 0.749 33 L CB -0.534 41.515 42.059 -0.016 0.000 0.893 33 L HN 0.363 nan 8.230 nan 0.000 0.432 34 Q N 0.227 120.023 119.800 -0.007 0.000 2.050 34 Q HA -0.287 4.053 4.340 -0.000 0.000 0.202 34 Q C 2.089 178.088 176.000 -0.002 0.000 0.980 34 Q CA 1.927 57.728 55.803 -0.003 0.000 0.840 34 Q CB -0.003 28.735 28.738 0.000 0.000 0.898 34 Q HN 0.336 nan 8.270 nan 0.000 0.424 35 E N 0.765 120.964 120.200 -0.002 0.000 2.085 35 E HA -0.198 4.152 4.350 -0.000 0.000 0.194 35 E C 1.760 178.366 176.600 0.009 0.000 0.994 35 E CA 1.784 58.186 56.400 0.004 0.000 0.801 35 E CB -0.420 29.281 29.700 0.003 0.000 0.743 35 E HN 0.570 nan 8.360 nan 0.000 0.453 36 I N 0.343 120.912 120.570 -0.000 0.000 2.179 36 I HA -0.250 3.920 4.170 -0.000 0.000 0.242 36 I C 2.458 178.580 176.117 0.008 0.000 1.088 36 I CA 1.524 62.832 61.300 0.015 0.000 1.357 36 I CB -0.392 37.601 38.000 -0.012 0.000 1.051 36 I HN 0.183 nan 8.210 nan 0.000 0.409 37 E N 1.530 121.728 120.200 -0.005 0.000 2.070 37 E HA -0.191 4.159 4.350 -0.000 0.000 0.197 37 E C 2.150 178.747 176.600 -0.005 0.000 1.004 37 E CA 1.801 58.196 56.400 -0.009 0.000 0.805 37 E CB -0.732 28.963 29.700 -0.009 0.000 0.744 37 E HN 0.420 nan 8.360 nan 0.000 0.451 38 G N 0.723 109.524 108.800 0.001 0.000 2.476 38 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.218 38 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.218 38 G C 1.757 176.661 174.900 0.007 0.000 1.164 38 G CA 1.271 46.374 45.100 0.005 0.000 0.768 38 G HN 0.373 nan 8.290 nan 0.000 0.560 39 I N 1.397 121.977 120.570 0.017 0.000 2.286 39 I HA -0.132 4.038 4.170 -0.000 0.000 0.248 39 I C 3.280 179.386 176.117 -0.017 0.000 1.115 39 I CA 0.894 62.206 61.300 0.020 0.000 1.392 39 I CB -0.231 37.814 38.000 0.075 0.000 1.065 39 I HN 0.242 nan 8.210 nan 0.000 0.418 40 A N 0.939 123.742 122.820 -0.029 0.000 1.883 40 A HA -0.207 4.113 4.320 -0.000 0.000 0.217 40 A C 2.310 179.870 177.584 -0.040 0.000 1.186 40 A CA 1.558 53.563 52.037 -0.053 0.000 0.624 40 A CB -0.362 18.608 19.000 -0.050 0.000 0.822 40 A HN 0.198 nan 8.150 nan 0.000 0.444 41 K N 0.051 120.437 120.400 -0.022 0.000 2.032 41 K HA -0.083 4.237 4.320 -0.000 0.000 0.209 41 K C 2.265 178.861 176.600 -0.006 0.000 1.048 41 K CA 1.437 57.716 56.287 -0.013 0.000 0.927 41 K CB -1.099 31.397 32.500 -0.007 0.000 0.712 41 K HN 0.461 nan 8.250 nan 0.000 0.441 42 A N 1.546 124.364 122.820 -0.004 0.000 1.908 42 A HA -0.138 4.182 4.320 -0.000 0.000 0.218 42 A C 2.441 180.026 177.584 0.002 0.000 1.181 42 A CA 2.387 54.426 52.037 0.002 0.000 0.627 42 A CB -0.644 18.359 19.000 0.006 0.000 0.818 42 A HN 0.337 nan 8.150 nan 0.000 0.445 43 A N -0.463 122.350 122.820 -0.012 0.000 1.897 43 A HA 0.277 4.597 4.320 -0.000 0.000 0.215 43 A C 2.493 180.087 177.584 0.017 0.000 1.181 43 A CA 1.768 53.798 52.037 -0.012 0.000 0.620 43 A CB -0.948 18.017 19.000 -0.058 0.000 0.821 43 A HN 1.031 nan 8.150 nan 0.000 0.443 44 A N 0.110 122.927 122.820 -0.006 0.000 1.902 44 A HA -0.163 4.157 4.320 -0.000 0.000 0.217 44 A C 1.964 179.581 177.584 0.057 0.000 1.181 44 A CA 2.187 54.229 52.037 0.009 0.000 0.623 44 A CB -0.503 18.483 19.000 -0.023 0.000 0.818 44 A HN 0.592 nan 8.150 nan 0.000 0.443 45 E N 0.471 120.692 120.200 0.035 0.000 2.031 45 E HA -0.098 4.252 4.350 -0.000 0.000 0.193 45 E C 1.995 178.624 176.600 0.048 0.000 0.994 45 E CA 1.932 58.354 56.400 0.036 0.000 0.800 45 E CB -0.583 29.130 29.700 0.021 0.000 0.752 45 E HN 0.439 nan 8.360 nan 0.000 0.447 46 A N 0.626 123.473 122.820 0.045 0.000 1.940 46 A HA -0.259 4.061 4.320 -0.000 0.000 0.219 46 A C 2.355 179.973 177.584 0.057 0.000 1.176 46 A CA 1.860 53.922 52.037 0.042 0.000 0.631 46 A CB -1.101 17.915 19.000 0.028 0.000 0.814 46 A HN 0.590 nan 8.150 nan 0.000 0.446 47 H N -0.239 118.828 119.070 -0.006 0.000 2.353 47 H HA -0.121 4.435 4.556 -0.000 0.000 0.300 47 H C 2.339 177.668 175.328 0.002 0.000 1.090 47 H CA 1.811 57.856 56.048 -0.005 0.000 1.327 47 H CB -0.445 29.306 29.762 -0.020 0.000 1.383 47 H HN 0.426 nan 8.280 nan 0.000 0.508 48 G N 0.370 109.231 108.800 0.101 0.000 2.440 48 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.218 48 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.218 48 G C 1.957 176.856 174.900 -0.003 0.000 1.154 48 G CA 1.203 46.334 45.100 0.052 0.000 0.767 48 G HN 0.359 nan 8.290 nan 0.000 0.552 49 V N 1.007 120.923 119.914 0.004 0.000 2.392 49 V HA -0.174 3.946 4.120 -0.000 0.000 0.249 49 V C 2.767 178.863 176.094 0.004 0.000 1.059 49 V CA 1.686 63.991 62.300 0.009 0.000 1.051 49 V CB -0.350 31.486 31.823 0.022 0.000 0.658 49 V HN 0.402 nan 8.190 nan 0.000 0.455 50 I N -0.393 120.152 120.570 -0.042 0.000 2.353 50 I HA -0.169 4.001 4.170 -0.000 0.000 0.248 50 I C 2.681 178.734 176.117 -0.106 0.000 1.119 50 I CA 1.388 62.660 61.300 -0.047 0.000 1.417 50 I CB -0.437 37.497 38.000 -0.110 0.000 1.078 50 I HN 0.179 nan 8.210 nan 0.000 0.421 51 R N 1.222 121.618 120.500 -0.173 0.000 2.120 51 R HA -0.151 4.189 4.340 -0.000 0.000 0.234 51 R C 0.993 177.263 176.300 -0.049 0.000 1.123 51 R CA 1.461 57.482 56.100 -0.131 0.000 0.975 51 R CB -0.146 30.087 30.300 -0.111 0.000 0.866 51 R HN 0.293 nan 8.270 nan 0.000 0.446 52 N N 0.638 119.326 118.700 -0.020 0.000 2.375 52 N HA 0.067 4.807 4.740 -0.000 0.000 0.220 52 N C -1.131 174.399 175.510 0.033 0.000 1.170 52 N CA 0.257 53.311 53.050 0.007 0.000 0.833 52 N CB 0.891 39.385 38.487 0.011 0.000 1.069 52 N HN 0.047 nan 8.380 nan 0.000 0.479 53 S N -0.758 114.974 115.700 0.054 0.000 2.521 53 S HA 0.399 4.869 4.470 -0.000 0.000 0.295 53 S C -0.148 174.545 174.600 0.154 0.000 1.098 53 S CA -0.668 57.609 58.200 0.129 0.000 0.999 53 S CB 2.257 65.612 63.200 0.258 0.000 1.034 53 S HN -0.001 nan 8.310 nan 0.000 0.483 54 T N 3.274 117.919 114.554 0.151 0.000 2.771 54 T HA 0.403 4.753 4.350 -0.000 0.000 0.291 54 T C -0.955 173.908 174.700 0.272 0.000 0.954 54 T CA -0.129 62.066 62.100 0.158 0.000 1.045 54 T CB 0.093 69.010 68.868 0.082 0.000 0.917 54 T HN 0.380 nan 8.240 nan 0.000 0.484 55 Y N 1.616 121.915 120.300 -0.002 0.000 2.310 55 Y HA 0.603 5.153 4.550 -0.001 0.000 0.326 55 Y C 0.873 176.773 175.900 -0.000 0.000 1.151 55 Y CA -0.666 57.434 58.100 0.000 0.000 1.195 55 Y CB 1.251 39.713 38.460 0.003 0.000 1.210 55 Y HN 0.831 nan 8.280 nan 0.000 0.483 56 G N 2.052 110.864 108.800 0.019 0.000 3.108 56 G HA2 0.267 4.227 3.960 -0.000 0.000 0.268 56 G HA3 0.267 4.227 3.960 -0.000 0.000 0.268 56 G C 0.542 175.434 174.900 -0.013 0.000 1.361 56 G CA -0.815 44.292 45.100 0.012 0.000 1.047 56 G HN 0.591 nan 8.290 nan 0.000 0.540 57 R N -0.743 119.752 120.500 -0.008 0.000 2.117 57 R HA -0.150 4.190 4.340 -0.000 0.000 0.243 57 R C 2.549 178.823 176.300 -0.042 0.000 1.143 57 R CA 2.017 58.108 56.100 -0.014 0.000 0.968 57 R CB -0.555 29.739 30.300 -0.009 0.000 0.863 57 R HN 0.490 nan 8.270 nan 0.000 0.444 58 A N 0.516 123.299 122.820 -0.061 0.000 2.024 58 A HA -0.204 4.116 4.320 -0.000 0.000 0.220 58 A C 1.925 179.439 177.584 -0.117 0.000 1.164 58 A CA 1.439 53.429 52.037 -0.078 0.000 0.643 58 A CB -0.298 18.655 19.000 -0.078 0.000 0.806 58 A HN 0.386 nan 8.150 nan 0.000 0.451 59 Q N -0.765 118.923 119.800 -0.187 0.000 2.369 59 Q HA 0.178 4.518 4.340 -0.000 0.000 0.206 59 Q C 1.943 177.874 176.000 -0.116 0.000 0.963 59 Q CA 1.176 56.813 55.803 -0.277 0.000 0.894 59 Q CB -0.418 27.886 28.738 -0.724 0.000 0.965 59 Q HN 0.672 nan 8.270 nan 0.000 0.475 60 A N -0.068 122.718 122.820 -0.058 0.000 2.178 60 A HA -0.005 4.314 4.320 -0.000 0.000 0.211 60 A C 1.372 178.936 177.584 -0.033 0.000 1.157 60 A CA 0.401 52.424 52.037 -0.023 0.000 0.780 60 A CB 0.116 19.114 19.000 -0.004 0.000 0.828 60 A HN 0.269 nan 8.150 nan 0.000 0.476 61 E N -0.731 119.443 120.200 -0.042 0.000 2.474 61 E HA 0.096 4.446 4.350 -0.000 0.000 0.194 61 E C 0.275 176.854 176.600 -0.036 0.000 1.041 61 E CA 0.195 56.573 56.400 -0.036 0.000 0.874 61 E CB 0.237 29.916 29.700 -0.034 0.000 0.914 61 E HN 0.459 nan 8.360 nan 0.000 0.498 62 K N 0.643 121.018 120.400 -0.041 0.000 2.501 62 K HA 0.278 4.598 4.320 -0.000 0.000 0.252 62 K C -1.381 175.206 176.600 -0.022 0.000 0.934 62 K CA -0.532 55.736 56.287 -0.032 0.000 0.797 62 K CB 1.829 34.308 32.500 -0.035 0.000 1.270 62 K HN -0.177 nan 8.250 nan 0.000 0.431 63 S N 4.242 119.939 115.700 -0.004 0.000 2.489 63 S HA 0.326 4.796 4.470 -0.000 0.000 0.277 63 S C -2.515 172.123 174.600 0.063 0.000 1.230 63 S CA -1.274 56.945 58.200 0.031 0.000 1.053 63 S CB 0.834 64.050 63.200 0.027 0.000 0.955 63 S HN 0.470 nan 8.310 nan 0.000 0.488 64 P HA 0.195 nan 4.420 nan 0.000 0.264 64 P C 0.191 177.538 177.300 0.077 0.000 1.229 64 P CA -0.091 63.059 63.100 0.085 0.000 0.780 64 P CB 0.377 32.149 31.700 0.121 0.000 0.808 65 E N 1.899 122.127 120.200 0.046 0.000 2.153 65 E HA -0.242 4.108 4.350 -0.000 0.000 0.194 65 E C 1.753 178.369 176.600 0.026 0.000 0.988 65 E CA 0.940 57.362 56.400 0.037 0.000 0.811 65 E CB -0.023 29.692 29.700 0.024 0.000 0.746 65 E HN 0.570 nan 8.360 nan 0.000 0.466 66 Q N 0.497 120.310 119.800 0.022 0.000 2.084 66 Q HA -0.186 4.154 4.340 -0.000 0.000 0.202 66 Q C 2.132 178.128 176.000 -0.005 0.000 0.978 66 Q CA 1.097 56.908 55.803 0.012 0.000 0.844 66 Q CB 0.057 28.804 28.738 0.015 0.000 0.898 66 Q HN 0.327 nan 8.270 nan 0.000 0.426 67 L N 0.154 121.366 121.223 -0.019 0.000 2.072 67 L HA -0.169 4.171 4.340 -0.000 0.000 0.205 67 L C 2.464 179.254 176.870 -0.133 0.000 1.079 67 L CA 0.755 55.531 54.840 -0.107 0.000 0.752 67 L CB -0.673 41.269 42.059 -0.195 0.000 0.906 67 L HN 0.291 nan 8.230 nan 0.000 0.436 68 L N 0.283 121.479 121.223 -0.045 0.000 2.042 68 L HA -0.146 4.194 4.340 -0.000 0.000 0.210 68 L C 2.747 179.621 176.870 0.006 0.000 1.076 68 L CA 1.491 56.333 54.840 0.003 0.000 0.749 68 L CB -1.194 40.906 42.059 0.067 0.000 0.893 68 L HN 0.311 nan 8.230 nan 0.000 0.432 69 G N -0.443 108.363 108.800 0.008 0.000 2.418 69 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.217 69 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.217 69 G C 1.592 176.504 174.900 0.019 0.000 1.158 69 G CA 0.895 46.005 45.100 0.017 0.000 0.771 69 G HN 0.187 nan 8.290 nan 0.000 0.545 70 V N 1.043 120.960 119.914 0.004 0.000 2.295 70 V HA -0.146 3.974 4.120 -0.000 0.000 0.246 70 V C 2.938 179.058 176.094 0.044 0.000 1.049 70 V CA 1.602 63.910 62.300 0.013 0.000 1.024 70 V CB -0.546 31.269 31.823 -0.013 0.000 0.648 70 V HN 0.340 nan 8.190 nan 0.000 0.447 71 L N -0.363 120.870 121.223 0.017 0.000 2.012 71 L HA -0.257 4.082 4.340 -0.000 0.000 0.210 71 L C 2.674 179.608 176.870 0.106 0.000 1.073 71 L CA 1.892 56.774 54.840 0.069 0.000 0.748 71 L CB -0.704 41.356 42.059 0.003 0.000 0.891 71 L HN 0.351 nan 8.230 nan 0.000 0.431 72 Q N 0.452 120.292 119.800 0.067 0.000 2.077 72 Q HA -0.229 4.111 4.340 -0.000 0.000 0.206 72 Q C 2.294 178.332 176.000 0.063 0.000 0.989 72 Q CA 1.803 57.643 55.803 0.060 0.000 0.853 72 Q CB -0.147 28.619 28.738 0.046 0.000 0.907 72 Q HN 0.242 nan 8.270 nan 0.000 0.418 73 R N -1.311 119.231 120.500 0.071 0.000 2.073 73 R HA -0.185 4.155 4.340 -0.000 0.000 0.234 73 R C 2.249 178.610 176.300 0.101 0.000 1.134 73 R CA 1.577 57.720 56.100 0.072 0.000 0.952 73 R CB -0.569 29.772 30.300 0.068 0.000 0.850 73 R HN 0.383 nan 8.270 nan 0.000 0.433 74 Y N 1.645 121.944 120.300 -0.002 0.000 2.181 74 Y HA -0.284 4.265 4.550 -0.000 0.000 0.288 74 Y C 2.480 178.377 175.900 -0.006 0.000 1.146 74 Y CA 1.892 59.988 58.100 -0.008 0.000 1.164 74 Y CB -0.389 38.066 38.460 -0.008 0.000 0.982 74 Y HN 0.111 nan 8.280 nan 0.000 0.515 75 Q N -0.243 119.516 119.800 -0.068 0.000 2.084 75 Q HA -0.209 4.130 4.340 -0.000 0.000 0.202 75 Q C 1.588 177.526 176.000 -0.102 0.000 0.978 75 Q CA 1.970 57.685 55.803 -0.146 0.000 0.844 75 Q CB -0.134 28.585 28.738 -0.032 0.000 0.898 75 Q HN 0.441 nan 8.270 nan 0.000 0.426 76 D N 0.521 120.908 120.400 -0.022 0.000 2.117 76 D HA -0.164 4.476 4.640 -0.000 0.000 0.197 76 D C 1.908 178.198 176.300 -0.016 0.000 0.987 76 D CA 0.834 54.852 54.000 0.031 0.000 0.829 76 D CB -0.223 40.596 40.800 0.032 0.000 0.961 76 D HN 0.261 nan 8.370 nan 0.000 0.460 77 L N 0.208 121.388 121.223 -0.071 0.000 2.017 77 L HA -0.180 4.159 4.340 -0.000 0.000 0.208 77 L C 2.239 179.021 176.870 -0.146 0.000 1.073 77 L CA 1.558 56.339 54.840 -0.097 0.000 0.745 77 L CB -0.323 41.688 42.059 -0.080 0.000 0.894 77 L HN 0.041 nan 8.230 nan 0.000 0.432 78 C N -0.621 118.513 119.300 -0.277 0.000 2.432 78 C HA -0.223 4.237 4.460 -0.000 0.000 0.277 78 C C 2.626 177.593 174.990 -0.038 0.000 1.249 78 C CA 1.158 60.017 59.018 -0.264 0.000 1.725 78 C CB -1.420 26.028 27.740 -0.487 0.000 2.028 78 C HN 0.731 nan 8.230 nan 0.000 0.477 79 H N 1.121 120.109 119.070 -0.137 0.000 2.265 79 H HA -0.201 4.355 4.556 -0.000 0.000 0.293 79 H C 2.011 177.366 175.328 0.045 0.000 1.089 79 H CA 2.077 58.094 56.048 -0.052 0.000 1.244 79 H CB -0.155 29.574 29.762 -0.056 0.000 1.355 79 H HN 0.421 nan 8.280 nan 0.000 0.485 80 N N 0.292 118.959 118.700 -0.055 0.000 2.104 80 N HA -0.144 4.596 4.740 -0.000 0.000 0.190 80 N C 2.161 177.728 175.510 0.094 0.000 1.024 80 N CA 1.300 54.304 53.050 -0.077 0.000 0.853 80 N CB -0.561 37.882 38.487 -0.073 0.000 1.008 80 N HN 0.215 nan 8.380 nan 0.000 0.424 81 V N 0.650 120.617 119.914 0.087 0.000 2.343 81 V HA -0.235 3.884 4.120 -0.000 0.000 0.247 81 V C 2.024 178.254 176.094 0.226 0.000 1.051 81 V CA 1.333 63.708 62.300 0.124 0.000 1.036 81 V CB -0.724 31.015 31.823 -0.140 0.000 0.654 81 V HN 0.278 nan 8.190 nan 0.000 0.451 82 Y N 0.352 120.696 120.300 0.072 0.000 2.097 82 Y HA -0.330 4.220 4.550 -0.000 0.000 0.282 82 Y C 2.637 178.614 175.900 0.129 0.000 1.152 82 Y CA 2.260 60.417 58.100 0.094 0.000 1.136 82 Y CB -0.524 37.980 38.460 0.073 0.000 0.975 82 Y HN 0.246 nan 8.280 nan 0.000 0.498 83 C N 0.343 119.867 119.300 0.372 0.000 2.425 83 C HA -0.203 4.257 4.460 -0.000 0.000 0.277 83 C C 2.578 177.640 174.990 0.121 0.000 1.280 83 C CA 1.455 60.620 59.018 0.244 0.000 1.744 83 C CB -1.187 26.675 27.740 0.203 0.000 1.989 83 C HN 0.644 nan 8.230 nan 0.000 0.491 84 Q N 0.653 120.543 119.800 0.150 0.000 2.083 84 Q HA -0.047 4.293 4.340 -0.000 0.000 0.198 84 Q C 2.548 178.570 176.000 0.037 0.000 0.969 84 Q CA 1.519 57.375 55.803 0.089 0.000 0.838 84 Q CB -0.351 28.512 28.738 0.209 0.000 0.900 84 Q HN 0.705 nan 8.270 nan 0.000 0.436 85 A N 1.436 124.385 122.820 0.215 0.000 1.917 85 A HA -0.255 4.065 4.320 -0.000 0.000 0.219 85 A C 1.908 179.467 177.584 -0.042 0.000 1.182 85 A CA 1.581 53.697 52.037 0.133 0.000 0.633 85 A CB -0.421 18.653 19.000 0.123 0.000 0.819 85 A HN 0.240 nan 8.150 nan 0.000 0.448 86 E N -0.644 119.495 120.200 -0.103 0.000 2.204 86 E HA -0.109 4.241 4.350 -0.000 0.000 0.194 86 E C 2.081 178.646 176.600 -0.059 0.000 0.989 86 E CA 1.459 57.795 56.400 -0.107 0.000 0.824 86 E CB -0.646 28.994 29.700 -0.100 0.000 0.756 86 E HN 0.625 nan 8.360 nan 0.000 0.477 87 T N 1.693 116.234 114.554 -0.021 0.000 2.708 87 T HA -0.097 4.253 4.350 -0.000 0.000 0.266 87 T C 2.117 176.810 174.700 -0.011 0.000 1.037 87 T CA 0.961 63.078 62.100 0.028 0.000 1.146 87 T CB -0.181 68.705 68.868 0.030 0.000 0.865 87 T HN 0.124 nan 8.240 nan 0.000 0.435 88 I N 0.753 121.273 120.570 -0.083 0.000 2.179 88 I HA -0.190 3.980 4.170 -0.000 0.000 0.242 88 I C 2.781 178.895 176.117 -0.006 0.000 1.088 88 I CA 1.315 62.573 61.300 -0.070 0.000 1.357 88 I CB -0.439 37.467 38.000 -0.156 0.000 1.051 88 I HN 0.133 nan 8.210 nan 0.000 0.409 89 R N 0.380 120.866 120.500 -0.024 0.000 2.096 89 R HA -0.166 4.174 4.340 -0.000 0.000 0.240 89 R C 2.351 178.624 176.300 -0.045 0.000 1.139 89 R CA 2.148 58.234 56.100 -0.023 0.000 0.952 89 R CB -1.054 29.221 30.300 -0.042 0.000 0.854 89 R HN 0.384 nan 8.270 nan 0.000 0.436 90 T N 1.097 115.591 114.554 -0.099 0.000 2.652 90 T HA -0.118 4.232 4.350 -0.000 0.000 0.267 90 T C 2.096 176.737 174.700 -0.099 0.000 1.039 90 T CA 1.536 63.521 62.100 -0.190 0.000 1.153 90 T CB -0.308 68.266 68.868 -0.489 0.000 0.863 90 T HN 0.001 nan 8.240 nan 0.000 0.428 91 V N 1.360 121.274 119.914 -0.001 0.000 2.282 91 V HA -0.200 3.920 4.120 -0.000 0.000 0.249 91 V C 2.363 178.496 176.094 0.065 0.000 1.057 91 V CA 1.727 64.079 62.300 0.086 0.000 1.032 91 V CB -0.626 31.282 31.823 0.141 0.000 0.645 91 V HN 0.489 nan 8.190 nan 0.000 0.447 92 I N 0.083 120.684 120.570 0.051 0.000 2.233 92 I HA -0.143 4.027 4.170 -0.000 0.000 0.243 92 I C 2.630 178.743 176.117 -0.007 0.000 1.093 92 I CA 1.351 62.670 61.300 0.032 0.000 1.380 92 I CB -0.628 37.392 38.000 0.033 0.000 1.067 92 I HN 0.259 nan 8.210 nan 0.000 0.413 93 A N 1.475 124.285 122.820 -0.017 0.000 1.972 93 A HA -0.140 4.180 4.320 -0.000 0.000 0.219 93 A C 2.226 179.799 177.584 -0.017 0.000 1.169 93 A CA 1.478 53.502 52.037 -0.021 0.000 0.635 93 A CB -0.918 18.069 19.000 -0.021 0.000 0.810 93 A HN 0.631 nan 8.150 nan 0.000 0.446 94 I N -4.508 116.050 120.570 -0.019 0.000 3.444 94 I HA 0.125 4.295 4.170 -0.000 0.000 0.287 94 I C 1.429 177.551 176.117 0.009 0.000 1.302 94 I CA 0.692 61.988 61.300 -0.006 0.000 1.368 94 I CB -0.076 37.920 38.000 -0.007 0.000 1.048 94 I HN 0.097 nan 8.210 nan 0.000 0.487 95 R N 0.586 121.088 120.500 0.003 0.000 2.476 95 R HA 0.454 4.794 4.340 -0.000 0.000 0.276 95 R C 0.277 176.565 176.300 -0.020 0.000 0.941 95 R CA -0.403 55.698 56.100 0.001 0.000 1.088 95 R CB 0.639 30.946 30.300 0.012 0.000 1.216 95 R HN 0.283 nan 8.270 nan 0.000 0.533 96 I N 4.442 124.993 120.570 -0.031 0.000 2.742 96 I HA -0.015 4.155 4.170 -0.000 0.000 0.287 96 I C -1.598 174.517 176.117 -0.004 0.000 1.186 96 I CA -1.051 60.224 61.300 -0.042 0.000 1.417 96 I CB 0.257 38.238 38.000 -0.033 0.000 1.377 96 I HN -0.074 nan 8.210 nan 0.000 0.556 97 P HA 0.124 nan 4.420 nan 0.000 0.284 97 P C -0.501 176.816 177.300 0.028 0.000 1.292 97 P CA -0.718 62.385 63.100 0.005 0.000 0.800 97 P CB 0.469 32.162 31.700 -0.011 0.000 1.188 98 E N -0.069 120.149 120.200 0.030 0.000 2.708 98 E HA -0.181 4.169 4.350 -0.000 0.000 0.260 98 E C -0.243 176.397 176.600 0.067 0.000 0.937 98 E CA 0.289 56.721 56.400 0.053 0.000 0.953 98 E CB -0.098 29.624 29.700 0.036 0.000 0.915 98 E HN 0.408 nan 8.360 nan 0.000 0.487 99 H N 4.135 123.218 119.070 0.022 0.000 2.929 99 H HA 0.178 4.733 4.556 -0.000 0.000 0.317 99 H C -0.625 174.715 175.328 0.020 0.000 1.031 99 H CA 0.549 56.614 56.048 0.027 0.000 1.466 99 H CB 0.454 30.232 29.762 0.027 0.000 1.482 99 H HN 0.371 nan 8.280 nan 0.000 0.561 100 K N 3.044 123.257 120.400 -0.311 0.000 2.469 100 K HA 0.175 4.495 4.320 -0.000 0.000 0.268 100 K C -0.299 176.183 176.600 -0.196 0.000 1.027 100 K CA -0.976 55.232 56.287 -0.132 0.000 0.893 100 K CB 1.563 34.025 32.500 -0.064 0.000 1.460 100 K HN 0.536 nan 8.250 nan 0.000 0.449 101 E N 1.883 122.045 120.200 -0.064 0.000 2.437 101 E HA 0.048 4.398 4.350 -0.000 0.000 0.195 101 E C -0.598 175.979 176.600 -0.039 0.000 1.029 101 E CA 0.212 56.585 56.400 -0.045 0.000 0.948 101 E CB 0.272 29.974 29.700 0.004 0.000 1.082 101 E HN 0.593 nan 8.360 nan 0.000 0.456 102 E N -0.903 119.267 120.200 -0.049 0.000 2.437 102 E HA 0.253 4.603 4.350 -0.000 0.000 0.280 102 E C -0.928 175.649 176.600 -0.038 0.000 1.044 102 E CA -0.731 55.649 56.400 -0.033 0.000 0.826 102 E CB 0.787 30.475 29.700 -0.020 0.000 1.358 102 E HN -0.199 nan 8.360 nan 0.000 0.459 103 D N 0.279 120.661 120.400 -0.030 0.000 2.689 103 D HA -0.149 4.491 4.640 -0.000 0.000 0.237 103 D C -0.672 175.605 176.300 -0.038 0.000 1.148 103 D CA 0.778 54.760 54.000 -0.030 0.000 0.656 103 D CB -1.303 39.481 40.800 -0.025 0.000 1.050 103 D HN 0.520 nan 8.370 nan 0.000 0.426 104 N N -0.130 118.548 118.700 -0.037 0.000 2.282 104 N HA 0.188 4.928 4.740 -0.000 0.000 0.240 104 N C 1.681 177.177 175.510 -0.023 0.000 1.182 104 N CA -0.207 52.823 53.050 -0.034 0.000 0.874 104 N CB 0.201 38.665 38.487 -0.038 0.000 1.126 104 N HN 0.379 nan 8.380 nan 0.000 0.516 105 L N -0.558 120.647 121.223 -0.029 0.000 2.056 105 L HA 0.032 4.372 4.340 -0.000 0.000 0.207 105 L C 2.367 179.215 176.870 -0.037 0.000 1.078 105 L CA 1.462 56.284 54.840 -0.029 0.000 0.749 105 L CB -0.446 41.592 42.059 -0.035 0.000 0.901 105 L HN 0.175 nan 8.230 nan 0.000 0.433 106 G N -0.557 108.213 108.800 -0.050 0.000 2.421 106 G HA2 -0.119 3.840 3.960 -0.000 0.000 0.217 106 G HA3 -0.119 3.840 3.960 -0.000 0.000 0.217 106 G C 1.596 176.454 174.900 -0.069 0.000 1.143 106 G CA 0.566 45.625 45.100 -0.067 0.000 0.784 106 G HN 0.150 nan 8.290 nan 0.000 0.541 107 V N 1.675 121.555 119.914 -0.057 0.000 2.392 107 V HA -0.199 3.921 4.120 -0.000 0.000 0.249 107 V C 3.306 179.389 176.094 -0.017 0.000 1.059 107 V CA 2.033 64.294 62.300 -0.065 0.000 1.051 107 V CB -0.823 30.991 31.823 -0.015 0.000 0.658 107 V HN 0.462 nan 8.190 nan 0.000 0.455 108 A N -0.126 122.712 122.820 0.029 0.000 1.902 108 A HA -0.145 4.175 4.320 -0.000 0.000 0.217 108 A C 2.383 179.988 177.584 0.035 0.000 1.181 108 A CA 1.997 54.074 52.037 0.065 0.000 0.623 108 A CB -0.645 18.377 19.000 0.036 0.000 0.818 108 A HN 0.360 nan 8.150 nan 0.000 0.443 109 V N 0.076 119.983 119.914 -0.012 0.000 2.287 109 V HA -0.376 3.744 4.120 -0.000 0.000 0.248 109 V C 2.626 178.699 176.094 -0.035 0.000 1.053 109 V CA 2.359 64.644 62.300 -0.025 0.000 1.027 109 V CB -1.193 30.596 31.823 -0.057 0.000 0.646 109 V HN 0.648 nan 8.190 nan 0.000 0.447 110 Q N -0.869 118.874 119.800 -0.094 0.000 2.045 110 Q HA -0.237 4.103 4.340 -0.000 0.000 0.206 110 Q C 2.357 178.276 176.000 -0.135 0.000 0.991 110 Q CA 1.964 57.677 55.803 -0.151 0.000 0.851 110 Q CB -0.332 28.247 28.738 -0.265 0.000 0.911 110 Q HN 0.714 nan 8.270 nan 0.000 0.418 111 H N -0.212 118.866 119.070 0.014 0.000 2.389 111 H HA -0.009 4.547 4.556 -0.000 0.000 0.299 111 H C 2.098 177.441 175.328 0.024 0.000 1.081 111 H CA 1.307 57.367 56.048 0.020 0.000 1.345 111 H CB -0.269 29.502 29.762 0.016 0.000 1.393 111 H HN 0.337 nan 8.280 nan 0.000 0.520 112 A N 0.693 123.588 122.820 0.124 0.000 1.908 112 A HA -0.130 4.190 4.320 -0.000 0.000 0.218 112 A C 2.829 180.458 177.584 0.075 0.000 1.181 112 A CA 1.909 53.995 52.037 0.082 0.000 0.627 112 A CB -0.817 18.216 19.000 0.055 0.000 0.818 112 A HN 0.223 nan 8.150 nan 0.000 0.445 113 V N -0.185 119.770 119.914 0.067 0.000 2.407 113 V HA -0.176 3.943 4.120 -0.000 0.000 0.245 113 V C 2.512 178.659 176.094 0.088 0.000 1.041 113 V CA 1.544 63.894 62.300 0.083 0.000 1.040 113 V CB -0.756 31.122 31.823 0.090 0.000 0.671 113 V HN 0.549 nan 8.190 nan 0.000 0.455 114 L N 0.042 121.310 121.223 0.076 0.000 2.043 114 L HA -0.274 4.066 4.340 -0.000 0.000 0.212 114 L C 2.640 179.559 176.870 0.082 0.000 1.075 114 L CA 2.004 56.891 54.840 0.077 0.000 0.752 114 L CB -0.564 41.547 42.059 0.087 0.000 0.891 114 L HN 0.323 nan 8.230 nan 0.000 0.432 115 K N 0.760 121.213 120.400 0.089 0.000 2.057 115 K HA -0.195 4.125 4.320 -0.000 0.000 0.206 115 K C 2.153 178.792 176.600 0.065 0.000 1.050 115 K CA 1.737 58.069 56.287 0.075 0.000 0.935 115 K CB -0.155 32.389 32.500 0.073 0.000 0.715 115 K HN 0.444 nan 8.250 nan 0.000 0.439 116 I N -1.647 118.965 120.570 0.069 0.000 2.286 116 I HA -0.202 3.968 4.170 -0.000 0.000 0.248 116 I C 1.942 178.100 176.117 0.068 0.000 1.115 116 I CA 1.230 62.569 61.300 0.065 0.000 1.392 116 I CB -0.316 37.725 38.000 0.070 0.000 1.065 116 I HN 0.015 nan 8.210 nan 0.000 0.418 117 I N 1.806 122.425 120.570 0.082 0.000 2.252 117 I HA -0.237 3.933 4.170 -0.000 0.000 0.245 117 I C 2.179 178.323 176.117 0.046 0.000 1.102 117 I CA 1.451 62.800 61.300 0.081 0.000 1.385 117 I CB -0.646 37.407 38.000 0.088 0.000 1.064 117 I HN 0.226 nan 8.210 nan 0.000 0.414 118 D N 0.631 121.057 120.400 0.042 0.000 2.123 118 D HA -0.252 4.387 4.640 -0.000 0.000 0.196 118 D C 2.009 178.336 176.300 0.044 0.000 0.992 118 D CA 1.302 55.324 54.000 0.037 0.000 0.833 118 D CB -0.300 40.528 40.800 0.046 0.000 0.954 118 D HN 0.425 nan 8.370 nan 0.000 0.455 119 E N 0.011 120.239 120.200 0.046 0.000 2.077 119 E HA -0.182 4.168 4.350 -0.000 0.000 0.193 119 E C 2.178 178.801 176.600 0.038 0.000 0.989 119 E CA 0.469 56.896 56.400 0.046 0.000 0.800 119 E CB -0.096 29.629 29.700 0.042 0.000 0.746 119 E HN 0.106 nan 8.360 nan 0.000 0.452 120 L N 1.496 122.733 121.223 0.024 0.000 2.012 120 L HA -0.216 4.124 4.340 -0.000 0.000 0.210 120 L C 1.925 178.808 176.870 0.023 0.000 1.073 120 L CA 2.007 56.846 54.840 -0.001 0.000 0.748 120 L CB -0.361 41.691 42.059 -0.011 0.000 0.891 120 L HN 0.117 nan 8.230 nan 0.000 0.431 121 E N -0.690 119.530 120.200 0.034 0.000 2.046 121 E HA -0.161 4.189 4.350 -0.000 0.000 0.190 121 E C 2.088 178.772 176.600 0.139 0.000 0.982 121 E CA 1.297 57.742 56.400 0.074 0.000 0.800 121 E CB 0.002 29.681 29.700 -0.035 0.000 0.756 121 E HN 0.444 nan 8.360 nan 0.000 0.449 122 I N 1.019 121.651 120.570 0.105 0.000 2.364 122 I HA -0.103 4.067 4.170 -0.000 0.000 0.241 122 I C 2.075 178.250 176.117 0.097 0.000 1.082 122 I CA 1.168 62.536 61.300 0.113 0.000 1.401 122 I CB -0.841 37.215 38.000 0.093 0.000 1.126 122 I HN -0.015 nan 8.210 nan 0.000 0.429 123 K N 0.516 120.967 120.400 0.084 0.000 1.995 123 K HA -0.042 4.278 4.320 -0.000 0.000 0.207 123 K C 2.094 178.756 176.600 0.105 0.000 1.041 123 K CA 1.766 58.106 56.287 0.089 0.000 0.942 123 K CB -0.388 32.166 32.500 0.089 0.000 0.731 123 K HN 0.198 nan 8.250 nan 0.000 0.439 124 T N 2.310 116.923 114.554 0.098 0.000 2.684 124 T HA -0.104 4.246 4.350 -0.000 0.000 0.267 124 T C 1.841 176.600 174.700 0.098 0.000 1.036 124 T CA 1.210 63.377 62.100 0.111 0.000 1.148 124 T CB -0.189 68.684 68.868 0.008 0.000 0.863 124 T HN 0.092 nan 8.240 nan 0.000 0.436 125 L N 0.456 121.717 121.223 0.063 0.000 2.492 125 L HA 0.251 4.591 4.340 -0.000 0.000 0.223 125 L C 1.794 178.667 176.870 0.006 0.000 1.132 125 L CA 0.219 55.075 54.840 0.027 0.000 0.850 125 L CB -0.805 41.281 42.059 0.045 0.000 0.966 125 L HN 0.480 nan 8.230 nan 0.000 0.454 126 G N 1.045 109.878 108.800 0.055 0.000 2.366 126 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.299 126 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.299 126 G C 0.963 175.883 174.900 0.033 0.000 1.020 126 G CA 0.652 45.788 45.100 0.060 0.000 1.026 126 G HN 0.531 nan 8.290 nan 0.000 0.512 127 S N -1.273 114.466 115.700 0.065 0.000 2.496 127 S HA 0.370 4.840 4.470 -0.000 0.000 0.224 127 S C 1.574 176.303 174.600 0.215 0.000 0.996 127 S CA 0.751 58.985 58.200 0.057 0.000 0.927 127 S CB 0.469 63.697 63.200 0.047 0.000 0.774 127 S HN 1.538 nan 8.310 nan 0.000 0.524 128 G N 1.202 110.117 108.800 0.192 0.000 2.572 128 G HA2 0.378 4.338 3.960 -0.000 0.000 0.261 128 G HA3 0.378 4.338 3.960 -0.000 0.000 0.261 128 G C 0.329 175.318 174.900 0.149 0.000 1.197 128 G CA -0.570 44.624 45.100 0.157 0.000 0.870 128 G HN 0.464 nan 8.290 nan 0.000 0.548 129 E N -0.234 120.009 120.200 0.072 0.000 2.216 129 E HA 0.042 4.392 4.350 -0.000 0.000 0.192 129 E C 0.164 176.785 176.600 0.034 0.000 0.988 129 E CA 0.768 57.177 56.400 0.016 0.000 0.834 129 E CB 0.139 29.825 29.700 -0.023 0.000 0.772 129 E HN 0.344 nan 8.360 nan 0.000 0.479 130 K N 0.755 121.185 120.400 0.049 0.000 2.513 130 K HA 0.356 4.676 4.320 -0.000 0.000 0.251 130 K C -1.189 175.445 176.600 0.056 0.000 0.939 130 K CA -0.429 55.886 56.287 0.046 0.000 0.793 130 K CB 2.426 34.944 32.500 0.031 0.000 1.241 130 K HN -0.147 nan 8.250 nan 0.000 0.431 131 S N 0.996 116.730 115.700 0.056 0.000 2.564 131 S HA 0.244 4.714 4.470 -0.000 0.000 0.278 131 S C 0.660 175.285 174.600 0.042 0.000 1.333 131 S CA -0.691 57.541 58.200 0.054 0.000 1.048 131 S CB 1.060 64.291 63.200 0.052 0.000 0.900 131 S HN 0.739 nan 8.310 nan 0.000 0.505 132 G N 1.233 110.058 108.800 0.042 0.000 2.712 132 G HA2 0.178 4.138 3.960 -0.000 0.000 0.258 132 G HA3 0.178 4.138 3.960 -0.000 0.000 0.258 132 G C 1.107 176.024 174.900 0.028 0.000 1.241 132 G CA -0.049 45.071 45.100 0.034 0.000 0.923 132 G HN 0.811 nan 8.290 nan 0.000 0.548 133 S N -1.225 114.489 115.700 0.023 0.000 2.474 133 S HA -0.016 4.454 4.470 -0.000 0.000 0.235 133 S C 2.173 176.784 174.600 0.018 0.000 0.997 133 S CA 1.055 59.266 58.200 0.019 0.000 0.949 133 S CB -0.188 63.021 63.200 0.016 0.000 0.766 133 S HN 0.954 nan 8.310 nan 0.000 0.517 134 G N 1.068 109.881 108.800 0.021 0.000 2.708 134 G HA2 0.408 4.368 3.960 -0.000 0.000 0.210 134 G HA3 0.408 4.368 3.960 -0.000 0.000 0.210 134 G C 0.959 175.871 174.900 0.021 0.000 1.141 134 G CA 0.109 45.221 45.100 0.021 0.000 0.788 134 G HN 1.149 nan 8.290 nan 0.000 0.531 135 G N -0.808 108.006 108.800 0.022 0.000 2.645 135 G HA2 0.271 4.231 3.960 -0.000 0.000 0.246 135 G HA3 0.271 4.231 3.960 -0.000 0.000 0.246 135 G C 0.109 175.025 174.900 0.028 0.000 1.322 135 G CA -0.116 44.997 45.100 0.022 0.000 0.898 135 G HN 1.456 nan 8.290 nan 0.000 0.573 136 A N 0.664 123.498 122.820 0.024 0.000 2.399 136 A HA 0.771 5.091 4.320 -0.000 0.000 0.327 136 A C -0.433 177.155 177.584 0.007 0.000 1.367 136 A CA -0.148 51.907 52.037 0.029 0.000 0.842 136 A CB 1.173 20.198 19.000 0.041 0.000 1.142 136 A HN 0.759 nan 8.150 nan 0.000 0.495 137 P HA -0.019 nan 4.420 nan 0.000 0.233 137 P C 0.685 177.927 177.300 -0.096 0.000 1.167 137 P CA 0.738 63.817 63.100 -0.035 0.000 0.770 137 P CB 0.077 31.775 31.700 -0.003 0.000 0.837 138 T N 1.354 115.889 114.554 -0.032 0.000 2.884 138 T HA 0.212 4.561 4.350 -0.000 0.000 0.298 138 T C -1.543 173.119 174.700 -0.063 0.000 0.998 138 T CA -1.499 60.579 62.100 -0.037 0.000 1.124 138 T CB 0.796 69.720 68.868 0.093 0.000 0.931 138 T HN -0.131 nan 8.240 nan 0.000 0.531 139 P HA 0.132 nan 4.420 nan 0.000 0.218 139 P C -0.060 177.186 177.300 -0.091 0.000 1.148 139 P CA 0.651 63.681 63.100 -0.116 0.000 0.822 139 P CB 0.158 31.771 31.700 -0.145 0.000 0.784 140 I N -3.132 117.424 120.570 -0.024 0.000 2.828 140 I HA 0.557 4.727 4.170 -0.000 0.000 0.295 140 I C -0.334 175.868 176.117 0.142 0.000 1.459 140 I CA -0.880 60.446 61.300 0.043 0.000 1.015 140 I CB 1.665 39.675 38.000 0.017 0.000 1.345 140 I HN -0.147 nan 8.210 nan 0.000 0.449 141 G N 4.086 112.974 108.800 0.146 0.000 2.753 141 G HA2 0.438 4.398 3.960 -0.000 0.000 0.285 141 G HA3 0.438 4.398 3.960 -0.000 0.000 0.285 141 G C 0.518 175.413 174.900 -0.009 0.000 1.344 141 G CA -0.199 44.955 45.100 0.091 0.000 1.050 141 G HN 0.755 nan 8.290 nan 0.000 0.532 142 M N -0.735 118.697 119.600 -0.280 0.000 2.124 142 M HA -0.185 4.295 4.480 -0.000 0.000 0.253 142 M C 1.001 176.954 176.300 -0.579 0.000 1.077 142 M CA 1.796 56.734 55.300 -0.604 0.000 1.085 142 M CB -0.574 31.393 32.600 -1.055 0.000 1.320 142 M HN 0.475 nan 8.290 nan 0.000 0.404 143 Y N -0.543 119.782 120.300 0.041 0.000 2.955 143 Y HA 0.500 5.050 4.550 -0.000 0.000 0.386 143 Y C 1.533 177.500 175.900 0.112 0.000 1.069 143 Y CA -0.362 57.768 58.100 0.049 0.000 1.764 143 Y CB -1.180 37.296 38.460 0.027 0.000 1.646 143 Y HN 0.290 nan 8.280 nan 0.000 0.486 144 A N 0.542 123.475 122.820 0.189 0.000 1.865 144 A HA -0.175 4.144 4.320 -0.000 0.000 0.217 144 A C 2.151 179.872 177.584 0.229 0.000 1.191 144 A CA 1.480 53.676 52.037 0.265 0.000 0.623 144 A CB -0.660 18.520 19.000 0.298 0.000 0.826 144 A HN 0.677 nan 8.150 nan 0.000 0.444 145 L N -1.170 120.154 121.223 0.169 0.000 1.978 145 L HA -0.291 4.049 4.340 -0.000 0.000 0.218 145 L C 2.835 179.780 176.870 0.125 0.000 1.075 145 L CA 2.208 57.134 54.840 0.143 0.000 0.767 145 L CB -0.422 41.705 42.059 0.113 0.000 0.890 145 L HN 0.490 nan 8.230 nan 0.000 0.434 146 R N 0.304 120.877 120.500 0.122 0.000 2.096 146 R HA -0.221 4.119 4.340 -0.000 0.000 0.240 146 R C 2.093 178.433 176.300 0.066 0.000 1.139 146 R CA 1.940 58.089 56.100 0.081 0.000 0.952 146 R CB -0.318 30.036 30.300 0.090 0.000 0.854 146 R HN 0.394 nan 8.270 nan 0.000 0.436 147 E N -1.185 119.098 120.200 0.138 0.000 2.058 147 E HA -0.263 4.087 4.350 -0.000 0.000 0.194 147 E C 1.810 178.399 176.600 -0.019 0.000 0.997 147 E CA 1.581 58.087 56.400 0.176 0.000 0.801 147 E CB -0.354 29.573 29.700 0.380 0.000 0.746 147 E HN 0.431 nan 8.360 nan 0.000 0.450 148 Y N 1.457 121.490 120.300 -0.445 0.000 2.145 148 Y HA -0.182 4.368 4.550 0.000 0.000 0.286 148 Y C 1.969 177.593 175.900 -0.459 0.000 1.145 148 Y CA 1.356 58.851 58.100 -1.009 0.000 1.148 148 Y CB -0.341 37.590 38.460 -0.882 0.000 0.981 148 Y HN -0.071 nan 8.280 nan 0.000 0.507 149 L N -0.736 120.275 121.223 -0.352 0.000 2.083 149 L HA -0.225 4.115 4.340 -0.000 0.000 0.209 149 L C 2.848 179.562 176.870 -0.259 0.000 1.083 149 L CA 1.663 56.296 54.840 -0.344 0.000 0.752 149 L CB -0.879 41.102 42.059 -0.130 0.000 0.899 149 L HN 0.283 nan 8.230 nan 0.000 0.433 150 S N -0.219 115.386 115.700 -0.159 0.000 2.345 150 S HA -0.180 4.290 4.470 -0.000 0.000 0.220 150 S C 2.167 176.709 174.600 -0.097 0.000 1.031 150 S CA 1.256 59.401 58.200 -0.092 0.000 0.996 150 S CB -0.126 63.058 63.200 -0.027 0.000 0.882 150 S HN 0.415 nan 8.310 nan 0.000 0.445 151 A N 1.647 124.407 122.820 -0.100 0.000 1.902 151 A HA -0.077 4.243 4.320 -0.000 0.000 0.217 151 A C 2.304 179.817 177.584 -0.117 0.000 1.181 151 A CA 1.615 53.623 52.037 -0.049 0.000 0.623 151 A CB -0.745 18.304 19.000 0.081 0.000 0.818 151 A HN 0.603 nan 8.150 nan 0.000 0.443 152 R N 0.049 120.378 120.500 -0.285 0.000 2.075 152 R HA -0.122 4.218 4.340 -0.000 0.000 0.232 152 R C 2.642 178.834 176.300 -0.179 0.000 1.126 152 R CA 1.731 57.659 56.100 -0.286 0.000 0.963 152 R CB -0.287 29.667 30.300 -0.576 0.000 0.858 152 R HN 0.709 nan 8.270 nan 0.000 0.435 153 S N -0.473 115.119 115.700 -0.179 0.000 2.374 153 S HA -0.163 4.306 4.470 -0.000 0.000 0.227 153 S C 1.916 176.474 174.600 -0.069 0.000 1.037 153 S CA 1.903 60.037 58.200 -0.110 0.000 1.024 153 S CB -0.700 62.442 63.200 -0.097 0.000 0.861 153 S HN 0.281 nan 8.310 nan 0.000 0.456 154 T N 2.308 116.826 114.554 -0.060 0.000 2.652 154 T HA -0.054 4.296 4.350 -0.000 0.000 0.267 154 T C 1.927 176.612 174.700 -0.025 0.000 1.039 154 T CA 1.676 63.756 62.100 -0.033 0.000 1.153 154 T CB -0.672 68.184 68.868 -0.021 0.000 0.863 154 T HN 0.321 nan 8.240 nan 0.000 0.428 155 V N 1.356 121.255 119.914 -0.024 0.000 2.343 155 V HA -0.165 3.955 4.120 -0.000 0.000 0.247 155 V C 2.436 178.525 176.094 -0.009 0.000 1.051 155 V CA 1.659 63.953 62.300 -0.009 0.000 1.036 155 V CB -0.678 31.147 31.823 0.003 0.000 0.654 155 V HN 0.533 nan 8.190 nan 0.000 0.451 156 E N -0.012 120.174 120.200 -0.025 0.000 2.038 156 E HA -0.266 4.084 4.350 -0.000 0.000 0.195 156 E C 2.066 178.655 176.600 -0.019 0.000 1.000 156 E CA 1.635 58.022 56.400 -0.023 0.000 0.803 156 E CB -0.236 29.438 29.700 -0.043 0.000 0.750 156 E HN 0.546 nan 8.360 nan 0.000 0.448 157 D N 0.478 120.864 120.400 -0.023 0.000 2.104 157 D HA -0.155 4.485 4.640 -0.000 0.000 0.194 157 D C 1.778 178.071 176.300 -0.011 0.000 0.994 157 D CA 1.182 55.172 54.000 -0.018 0.000 0.830 157 D CB -0.051 40.738 40.800 -0.019 0.000 0.959 157 D HN 0.102 nan 8.370 nan 0.000 0.452 158 K N -0.028 120.368 120.400 -0.008 0.000 2.097 158 K HA -0.064 4.256 4.320 -0.000 0.000 0.206 158 K C 2.330 178.930 176.600 0.000 0.000 1.049 158 K CA 0.535 56.821 56.287 -0.003 0.000 0.933 158 K CB -0.069 32.431 32.500 0.000 0.000 0.717 158 K HN 0.176 nan 8.250 nan 0.000 0.442 159 L N 0.597 121.821 121.223 0.002 0.000 2.109 159 L HA -0.117 4.223 4.340 -0.000 0.000 0.207 159 L C 2.179 179.049 176.870 0.001 0.000 1.086 159 L CA 0.870 55.714 54.840 0.006 0.000 0.760 159 L CB -0.154 41.913 42.059 0.014 0.000 0.910 159 L HN 0.135 nan 8.230 nan 0.000 0.437 160 L N -1.007 120.214 121.223 -0.004 0.000 2.209 160 L HA 0.181 4.521 4.340 -0.000 0.000 0.207 160 L C 1.288 178.154 176.870 -0.006 0.000 1.094 160 L CA 0.404 55.240 54.840 -0.007 0.000 0.790 160 L CB -0.797 41.255 42.059 -0.012 0.000 0.932 160 L HN 0.393 nan 8.230 nan 0.000 0.447 173 G N -0.032 108.767 108.800 -0.001 0.000 2.599 173 G HA2 0.502 4.462 3.960 -0.000 0.000 0.264 173 G HA3 0.502 4.462 3.960 -0.000 0.000 0.264 173 G C 0.596 175.497 174.900 0.002 0.000 1.200 173 G CA 0.530 45.630 45.100 0.000 0.000 0.896 173 G HN 1.233 nan 8.290 nan 0.000 0.536 174 S N -1.158 114.544 115.700 0.004 0.000 2.562 174 S HA 0.064 4.533 4.470 -0.000 0.000 0.281 174 S C 1.315 175.919 174.600 0.007 0.000 1.333 174 S CA -0.186 58.017 58.200 0.005 0.000 1.052 174 S CB 0.782 63.986 63.200 0.006 0.000 0.884 174 S HN 0.581 nan 8.310 nan 0.000 0.506 175 Q N 2.031 121.835 119.800 0.006 0.000 2.424 175 Q HA 0.067 4.407 4.340 -0.000 0.000 0.204 175 Q C 0.578 176.583 176.000 0.008 0.000 0.933 175 Q CA 0.090 55.897 55.803 0.007 0.000 0.929 175 Q CB 0.133 28.874 28.738 0.005 0.000 1.037 175 Q HN 0.653 nan 8.270 nan 0.000 0.511 176 S N 2.298 118.004 115.700 0.009 0.000 2.509 176 S HA 0.038 4.508 4.470 -0.000 0.000 0.287 176 S C -1.383 173.224 174.600 0.012 0.000 1.248 176 S CA -1.327 56.878 58.200 0.009 0.000 1.089 176 S CB 0.705 63.910 63.200 0.008 0.000 0.900 176 S HN 0.073 nan 8.310 nan 0.000 0.496 177 P HA -0.048 nan 4.420 nan 0.000 0.216 177 P C 1.368 178.674 177.300 0.011 0.000 1.153 177 P CA 0.987 64.095 63.100 0.012 0.000 0.848 177 P CB -0.154 31.552 31.700 0.010 0.000 0.787 178 S N 0.136 115.841 115.700 0.007 0.000 2.399 178 S HA -0.115 4.355 4.470 -0.000 0.000 0.231 178 S C 1.905 176.508 174.600 0.006 0.000 1.022 178 S CA 0.804 59.007 58.200 0.004 0.000 0.983 178 S CB -1.068 62.133 63.200 0.002 0.000 0.803 178 S HN 0.072 nan 8.310 nan 0.000 0.480 179 L N 1.165 122.395 121.223 0.012 0.000 2.141 179 L HA 0.053 4.393 4.340 -0.000 0.000 0.209 179 L C 1.962 178.848 176.870 0.025 0.000 1.094 179 L CA 1.171 56.021 54.840 0.016 0.000 0.763 179 L CB -0.394 41.674 42.059 0.015 0.000 0.908 179 L HN 0.256 nan 8.230 nan 0.000 0.437 180 L N -1.100 120.142 121.223 0.032 0.000 2.109 180 L HA -0.114 4.226 4.340 -0.000 0.000 0.207 180 L C 2.188 179.083 176.870 0.040 0.000 1.086 180 L CA 1.652 56.527 54.840 0.059 0.000 0.760 180 L CB -0.497 41.601 42.059 0.065 0.000 0.910 180 L HN 0.240 nan 8.230 nan 0.000 0.437 181 L N -0.587 120.638 121.223 0.003 0.000 2.083 181 L HA -0.213 4.126 4.340 -0.000 0.000 0.209 181 L C 2.559 179.389 176.870 -0.067 0.000 1.083 181 L CA 1.541 56.353 54.840 -0.047 0.000 0.752 181 L CB -0.522 41.518 42.059 -0.032 0.000 0.899 181 L HN 0.424 nan 8.230 nan 0.000 0.433 182 E N 0.294 120.480 120.200 -0.023 0.000 2.118 182 E HA -0.279 4.071 4.350 -0.000 0.000 0.195 182 E C 2.210 178.811 176.600 0.001 0.000 0.992 182 E CA 1.068 57.464 56.400 -0.007 0.000 0.804 182 E CB 0.007 29.715 29.700 0.013 0.000 0.741 182 E HN 0.262 nan 8.360 nan 0.000 0.458 183 L N 1.487 122.721 121.223 0.019 0.000 2.012 183 L HA -0.215 4.125 4.340 -0.000 0.000 0.210 183 L C 2.487 179.357 176.870 -0.000 0.000 1.073 183 L CA 1.978 56.859 54.840 0.069 0.000 0.748 183 L CB -0.482 41.682 42.059 0.176 0.000 0.891 183 L HN 0.024 nan 8.230 nan 0.000 0.431 184 R N -1.386 118.936 120.500 -0.298 0.000 2.092 184 R HA -0.205 4.135 4.340 -0.000 0.000 0.231 184 R C 2.328 178.459 176.300 -0.281 0.000 1.119 184 R CA 1.453 57.116 56.100 -0.727 0.000 0.970 184 R CB -0.171 29.496 30.300 -1.055 0.000 0.864 184 R HN 0.393 nan 8.270 nan 0.000 0.440 185 Q N 0.618 120.334 119.800 -0.141 0.000 2.167 185 Q HA -0.026 4.314 4.340 -0.000 0.000 0.202 185 Q C 1.847 177.888 176.000 0.069 0.000 0.970 185 Q CA 1.443 57.221 55.803 -0.042 0.000 0.855 185 Q CB -0.052 28.671 28.738 -0.026 0.000 0.911 185 Q HN 0.441 nan 8.270 nan 0.000 0.438 186 I N 0.397 121.046 120.570 0.132 0.000 2.179 186 I HA -0.290 3.880 4.170 -0.000 0.000 0.242 186 I C 1.506 177.892 176.117 0.450 0.000 1.088 186 I CA 1.332 62.827 61.300 0.324 0.000 1.357 186 I CB -0.291 37.857 38.000 0.247 0.000 1.051 186 I HN 0.177 nan 8.210 nan 0.000 0.409 187 D N 1.047 121.626 120.400 0.298 0.000 2.084 187 D HA -0.162 4.478 4.640 -0.000 0.000 0.194 187 D C 2.260 178.657 176.300 0.163 0.000 0.990 187 D CA 1.727 55.897 54.000 0.284 0.000 0.826 187 D CB -0.287 40.648 40.800 0.225 0.000 0.971 187 D HN 0.346 nan 8.370 nan 0.000 0.453 188 A N 1.022 123.873 122.820 0.051 0.000 1.858 188 A HA -0.189 4.131 4.320 -0.000 0.000 0.216 188 A C 1.869 179.564 177.584 0.186 0.000 1.190 188 A CA 1.870 53.898 52.037 -0.014 0.000 0.617 188 A CB -0.557 18.336 19.000 -0.178 0.000 0.827 188 A HN 0.038 nan 8.150 nan 0.000 0.443 189 D N -0.977 119.507 120.400 0.140 0.000 2.144 189 D HA -0.095 4.545 4.640 -0.000 0.000 0.199 189 D C 1.541 177.809 176.300 -0.054 0.000 0.984 189 D CA 0.969 54.993 54.000 0.041 0.000 0.834 189 D CB -0.405 40.377 40.800 -0.030 0.000 0.955 189 D HN 0.471 nan 8.370 nan 0.000 0.465 190 F N 0.242 120.221 119.950 0.049 0.000 2.171 190 F HA -0.122 4.405 4.527 -0.001 0.000 0.300 190 F C 2.392 178.153 175.800 -0.065 0.000 1.090 190 F CA 0.748 58.742 58.000 -0.010 0.000 1.293 190 F CB -0.165 38.817 39.000 -0.029 0.000 1.013 190 F HN -0.069 nan 8.300 nan 0.000 0.486 191 M N -0.937 118.738 119.600 0.125 0.000 2.200 191 M HA -0.105 4.375 4.480 -0.000 0.000 0.265 191 M C 2.297 178.597 176.300 -0.001 0.000 1.066 191 M CA 1.105 56.445 55.300 0.067 0.000 1.127 191 M CB -1.253 31.432 32.600 0.141 0.000 1.379 191 M HN 0.239 nan 8.290 nan 0.000 0.420 192 L N 0.870 122.098 121.223 0.009 0.000 2.046 192 L HA -0.153 4.186 4.340 -0.000 0.000 0.208 192 L C 2.197 178.965 176.870 -0.170 0.000 1.077 192 L CA 1.955 56.697 54.840 -0.163 0.000 0.747 192 L CB -0.646 41.323 42.059 -0.149 0.000 0.896 192 L HN 0.168 nan 8.230 nan 0.000 0.432 193 K N -1.021 119.275 120.400 -0.174 0.000 2.026 193 K HA -0.131 4.188 4.320 -0.000 0.000 0.208 193 K C 1.955 178.419 176.600 -0.227 0.000 1.048 193 K CA 1.657 57.818 56.287 -0.211 0.000 0.929 193 K CB -0.397 31.931 32.500 -0.287 0.000 0.713 193 K HN 0.261 nan 8.250 nan 0.000 0.439 194 V N 2.048 121.819 119.914 -0.239 0.000 2.332 194 V HA -0.284 3.836 4.120 -0.000 0.000 0.248 194 V C 1.997 177.898 176.094 -0.322 0.000 1.055 194 V CA 1.885 63.953 62.300 -0.387 0.000 1.038 194 V CB -0.499 31.141 31.823 -0.305 0.000 0.651 194 V HN 0.363 nan 8.190 nan 0.000 0.450 195 E N 0.030 120.103 120.200 -0.211 0.000 2.058 195 E HA -0.205 4.145 4.350 -0.000 0.000 0.194 195 E C 2.233 178.743 176.600 -0.150 0.000 0.997 195 E CA 1.409 57.709 56.400 -0.167 0.000 0.801 195 E CB -0.236 29.366 29.700 -0.162 0.000 0.746 195 E HN 0.520 nan 8.360 nan 0.000 0.450 196 L N 0.466 121.595 121.223 -0.156 0.000 2.056 196 L HA -0.112 4.228 4.340 -0.000 0.000 0.207 196 L C 2.632 179.450 176.870 -0.088 0.000 1.078 196 L CA 0.916 55.684 54.840 -0.120 0.000 0.749 196 L CB -0.510 41.468 42.059 -0.135 0.000 0.901 196 L HN 0.135 nan 8.230 nan 0.000 0.433 197 A N 0.481 123.217 122.820 -0.139 0.000 1.930 197 A HA -0.187 4.133 4.320 -0.000 0.000 0.217 197 A C 2.447 180.021 177.584 -0.016 0.000 1.175 197 A CA 2.121 54.118 52.037 -0.068 0.000 0.627 197 A CB -0.933 17.980 19.000 -0.145 0.000 0.815 197 A HN 0.526 nan 8.150 nan 0.000 0.443 198 T N -2.854 111.621 114.554 -0.133 0.000 2.746 198 T HA -0.147 4.203 4.350 -0.000 0.000 0.267 198 T C 1.834 176.530 174.700 -0.006 0.000 1.039 198 T CA 2.037 64.118 62.100 -0.032 0.000 1.142 198 T CB -1.046 67.779 68.868 -0.072 0.000 0.866 198 T HN 0.318 nan 8.240 nan 0.000 0.444 199 T N 0.827 115.371 114.554 -0.016 0.000 2.674 199 T HA -0.128 4.222 4.350 -0.000 0.000 0.265 199 T C 1.807 176.531 174.700 0.040 0.000 1.039 199 T CA 1.779 63.880 62.100 0.002 0.000 1.150 199 T CB -0.603 68.261 68.868 -0.008 0.000 0.864 199 T HN 0.630 nan 8.240 nan 0.000 0.427 200 H N 0.702 119.746 119.070 -0.043 0.000 2.352 200 H HA -0.007 4.549 4.556 -0.000 0.000 0.299 200 H C 2.019 177.332 175.328 -0.025 0.000 1.097 200 H CA 1.274 57.305 56.048 -0.030 0.000 1.311 200 H CB -0.561 29.185 29.762 -0.027 0.000 1.377 200 H HN 0.168 nan 8.280 nan 0.000 0.504 201 L N -0.219 120.992 121.223 -0.020 0.000 2.083 201 L HA -0.112 4.228 4.340 -0.000 0.000 0.209 201 L C 2.277 179.064 176.870 -0.139 0.000 1.083 201 L CA 1.737 56.519 54.840 -0.095 0.000 0.752 201 L CB -0.861 41.205 42.059 0.011 0.000 0.899 201 L HN 0.193 nan 8.230 nan 0.000 0.433 202 S N -0.931 114.716 115.700 -0.089 0.000 2.370 202 S HA -0.207 4.263 4.470 -0.000 0.000 0.226 202 S C 1.796 176.339 174.600 -0.096 0.000 1.033 202 S CA 1.804 59.950 58.200 -0.090 0.000 1.011 202 S CB -0.645 62.525 63.200 -0.051 0.000 0.852 202 S HN 0.613 nan 8.310 nan 0.000 0.457 203 T N 2.039 116.535 114.554 -0.098 0.000 2.684 203 T HA -0.136 4.213 4.350 -0.000 0.000 0.267 203 T C 1.853 176.485 174.700 -0.113 0.000 1.036 203 T CA 1.694 63.739 62.100 -0.091 0.000 1.148 203 T CB -0.352 68.462 68.868 -0.090 0.000 0.863 203 T HN 0.239 nan 8.240 nan 0.000 0.436 204 M N 1.073 120.561 119.600 -0.188 0.000 2.086 204 M HA -0.055 4.424 4.480 -0.000 0.000 0.261 204 M C 2.183 178.405 176.300 -0.130 0.000 1.067 204 M CA 1.339 56.538 55.300 -0.168 0.000 1.116 204 M CB -0.685 31.779 32.600 -0.228 0.000 1.348 204 M HN 0.063 nan 8.290 nan 0.000 0.407 205 V N 0.424 120.218 119.914 -0.199 0.000 2.287 205 V HA -0.325 3.795 4.120 -0.000 0.000 0.248 205 V C 2.412 178.487 176.094 -0.031 0.000 1.053 205 V CA 2.176 64.332 62.300 -0.240 0.000 1.027 205 V CB -0.805 30.771 31.823 -0.412 0.000 0.646 205 V HN 0.476 nan 8.190 nan 0.000 0.447 206 R N 0.046 120.530 120.500 -0.027 0.000 2.081 206 R HA -0.134 4.205 4.340 -0.000 0.000 0.235 206 R C 2.453 178.786 176.300 0.056 0.000 1.131 206 R CA 1.492 57.608 56.100 0.027 0.000 0.960 206 R CB -0.664 29.641 30.300 0.008 0.000 0.856 206 R HN 0.542 nan 8.270 nan 0.000 0.436 207 A N 0.820 123.659 122.820 0.032 0.000 1.902 207 A HA -0.122 4.198 4.320 -0.000 0.000 0.217 207 A C 2.384 180.027 177.584 0.099 0.000 1.181 207 A CA 1.486 53.554 52.037 0.050 0.000 0.623 207 A CB -0.498 18.515 19.000 0.022 0.000 0.818 207 A HN 0.120 nan 8.150 nan 0.000 0.443 208 V N 0.105 120.096 119.914 0.129 0.000 2.358 208 V HA -0.253 3.867 4.120 -0.000 0.000 0.246 208 V C 2.403 178.652 176.094 0.259 0.000 1.047 208 V CA 1.898 64.329 62.300 0.217 0.000 1.035 208 V CB -0.743 31.270 31.823 0.317 0.000 0.658 208 V HN 0.567 nan 8.190 nan 0.000 0.452 209 I N 0.782 121.505 120.570 0.255 0.000 2.118 209 I HA -0.316 3.854 4.170 -0.000 0.000 0.241 209 I C 2.488 178.738 176.117 0.223 0.000 1.070 209 I CA 2.329 63.770 61.300 0.234 0.000 1.327 209 I CB -0.578 37.538 38.000 0.194 0.000 1.034 209 I HN 0.413 nan 8.210 nan 0.000 0.405 210 N N 1.032 119.833 118.700 0.169 0.000 2.069 210 N HA -0.204 4.536 4.740 -0.000 0.000 0.191 210 N C 1.788 177.391 175.510 0.155 0.000 1.031 210 N CA 2.002 55.138 53.050 0.144 0.000 0.852 210 N CB -0.188 38.359 38.487 0.101 0.000 1.018 210 N HN 0.351 nan 8.380 nan 0.000 0.423 211 A N -0.945 121.968 122.820 0.156 0.000 1.933 211 A HA -0.143 4.177 4.320 -0.000 0.000 0.218 211 A C 2.220 179.908 177.584 0.173 0.000 1.175 211 A CA 1.372 53.492 52.037 0.140 0.000 0.628 211 A CB -1.213 17.865 19.000 0.130 0.000 0.814 211 A HN 0.598 nan 8.150 nan 0.000 0.444 212 Y N 0.408 120.783 120.300 0.124 0.000 2.114 212 Y HA -0.132 4.418 4.550 -0.000 0.000 0.284 212 Y C 1.965 177.998 175.900 0.222 0.000 1.143 212 Y CA 1.985 60.175 58.100 0.149 0.000 1.135 212 Y CB -0.225 38.305 38.460 0.117 0.000 0.980 212 Y HN 0.203 nan 8.280 nan 0.000 0.499 213 L N -0.532 120.886 121.223 0.325 0.000 2.217 213 L HA -0.181 4.159 4.340 -0.000 0.000 0.211 213 L C 2.228 179.258 176.870 0.267 0.000 1.107 213 L CA 0.769 55.795 54.840 0.310 0.000 0.783 213 L CB -0.410 41.822 42.059 0.289 0.000 0.919 213 L HN 0.306 nan 8.230 nan 0.000 0.442 214 L N -0.500 120.814 121.223 0.152 0.000 2.179 214 L HA -0.069 4.271 4.340 -0.000 0.000 0.208 214 L C 1.597 178.461 176.870 -0.010 0.000 1.096 214 L CA 0.802 55.689 54.840 0.079 0.000 0.779 214 L CB -0.195 41.897 42.059 0.056 0.000 0.922 214 L HN 0.366 nan 8.230 nan 0.000 0.443 215 N N -0.867 117.809 118.700 -0.039 0.000 2.184 215 N HA -0.046 4.694 4.740 -0.000 0.000 0.206 215 N C 1.542 176.903 175.510 -0.249 0.000 1.151 215 N CA 0.065 53.034 53.050 -0.135 0.000 0.878 215 N CB 0.285 38.728 38.487 -0.073 0.000 1.014 215 N HN 0.504 nan 8.380 nan 0.000 0.512 216 W N 2.345 123.421 121.300 -0.374 0.000 2.342 216 W HA -0.072 4.588 4.660 -0.000 0.000 0.297 216 W C 1.008 177.359 176.519 -0.279 0.000 1.213 216 W CA 0.487 57.512 57.345 -0.534 0.000 1.251 216 W CB -0.694 28.301 29.460 -0.774 0.000 1.136 216 W HN -0.067 nan 8.180 nan 0.000 0.526 217 K N 0.804 120.466 120.400 -1.231 0.000 2.063 217 K HA -0.146 4.174 4.320 -0.000 0.000 0.208 217 K C 2.183 178.510 176.600 -0.455 0.000 1.048 217 K CA 1.792 57.446 56.287 -1.056 0.000 0.928 217 K CB -0.200 31.649 32.500 -1.085 0.000 0.713 217 K HN 0.042 nan 8.250 nan 0.000 0.442 218 K N 0.694 120.888 120.400 -0.343 0.000 2.305 218 K HA 0.031 4.351 4.320 -0.000 0.000 0.199 218 K C 2.066 178.582 176.600 -0.140 0.000 1.047 218 K CA 0.442 56.607 56.287 -0.202 0.000 0.976 218 K CB 0.076 32.475 32.500 -0.169 0.000 0.765 218 K HN 0.158 nan 8.250 nan 0.000 0.474 219 L N 0.841 121.984 121.223 -0.134 0.000 2.042 219 L HA -0.195 4.145 4.340 -0.000 0.000 0.210 219 L C 2.174 179.033 176.870 -0.018 0.000 1.076 219 L CA 0.989 55.792 54.840 -0.062 0.000 0.749 219 L CB -0.383 41.654 42.059 -0.037 0.000 0.893 219 L HN 0.103 nan 8.230 nan 0.000 0.432 220 I N -0.579 119.987 120.570 -0.006 0.000 2.494 220 I HA -0.101 4.069 4.170 -0.000 0.000 0.250 220 I C 1.360 177.470 176.117 -0.011 0.000 1.112 220 I CA 0.982 62.303 61.300 0.035 0.000 1.438 220 I CB -0.675 37.395 38.000 0.117 0.000 1.111 220 I HN 0.421 nan 8.210 nan 0.000 0.431 221 Q N 2.240 122.002 119.800 -0.063 0.000 2.849 221 Q HA 0.302 4.642 4.340 -0.000 0.000 0.289 221 Q C -2.359 173.589 176.000 -0.087 0.000 1.012 221 Q CA -1.609 54.153 55.803 -0.068 0.000 0.899 221 Q CB 1.227 29.917 28.738 -0.080 0.000 1.235 221 Q HN 0.179 nan 8.270 nan 0.000 0.457 222 P HA -0.067 nan 4.420 nan 0.000 0.223 222 P C -0.196 177.066 177.300 -0.064 0.000 1.151 222 P CA 0.700 63.754 63.100 -0.077 0.000 0.787 222 P CB 0.390 32.048 31.700 -0.071 0.000 0.788 223 R N -0.865 119.605 120.500 -0.051 0.000 2.599 223 R HA 0.514 4.854 4.340 -0.000 0.000 0.295 223 R C -0.586 175.693 176.300 -0.035 0.000 0.963 223 R CA -0.369 55.708 56.100 -0.040 0.000 0.883 223 R CB 1.669 31.952 30.300 -0.028 0.000 1.171 223 R HN -0.232 nan 8.270 nan 0.000 0.450 224 T N 1.816 116.352 114.554 -0.029 0.000 2.874 224 T HA 0.292 4.642 4.350 -0.000 0.000 0.321 224 T C 0.398 175.104 174.700 0.010 0.000 1.075 224 T CA -0.581 61.509 62.100 -0.017 0.000 0.966 224 T CB 1.362 70.213 68.868 -0.028 0.000 1.001 224 T HN 0.755 nan 8.240 nan 0.000 0.476 225 G N 1.830 110.637 108.800 0.013 0.000 2.553 225 G HA2 0.589 4.549 3.960 -0.000 0.000 0.278 225 G HA3 0.589 4.549 3.960 -0.000 0.000 0.278 225 G C -0.178 174.747 174.900 0.042 0.000 1.349 225 G CA 0.015 45.127 45.100 0.020 0.000 1.037 225 G HN 1.618 nan 8.290 nan 0.000 0.508 226 S N -1.489 114.209 115.700 -0.004 0.000 2.814 226 S HA -0.114 4.356 4.470 -0.000 0.000 0.857 226 S C -1.399 173.111 174.600 -0.150 0.000 0.866 226 S CA -0.134 58.003 58.200 -0.104 0.000 1.492 226 S CB -1.037 62.062 63.200 -0.168 0.000 1.072 226 S HN 0.697 nan 8.310 nan 0.000 0.223 227 D N 3.119 123.398 120.400 -0.202 0.000 2.396 227 D HA 0.279 4.919 4.640 -0.000 0.000 0.225 227 D C 1.032 177.207 176.300 -0.208 0.000 1.121 227 D CA -0.470 53.461 54.000 -0.115 0.000 0.853 227 D CB 0.392 41.155 40.800 -0.061 0.000 1.043 227 D HN 0.685 nan 8.370 nan 0.000 0.500 228 H N 1.099 120.163 119.070 -0.011 0.000 2.547 228 H HA 0.140 4.696 4.556 -0.000 0.000 0.272 228 H C 1.517 176.840 175.328 -0.009 0.000 0.971 228 H CA 0.296 56.338 56.048 -0.010 0.000 1.245 228 H CB 0.969 30.724 29.762 -0.012 0.000 1.440 228 H HN 0.309 nan 8.280 nan 0.000 0.540 229 M N 0.836 120.496 119.600 0.100 0.000 2.514 229 M HA 0.071 4.551 4.480 -0.000 0.000 0.258 229 M C 0.183 176.497 176.300 0.023 0.000 1.119 229 M CA 0.362 55.694 55.300 0.052 0.000 1.111 229 M CB 0.840 33.465 32.600 0.042 0.000 1.390 229 M HN -0.132 nan 8.290 nan 0.000 0.475 230 V N -0.535 119.385 119.914 0.009 0.000 2.628 230 V HA 0.577 4.697 4.120 -0.000 0.000 0.306 230 V C -0.269 175.816 176.094 -0.015 0.000 1.045 230 V CA -0.343 61.954 62.300 -0.004 0.000 0.905 230 V CB 2.019 33.837 31.823 -0.008 0.000 0.997 230 V HN 0.182 nan 8.190 nan 0.000 0.436 231 S N 0.000 115.693 115.700 -0.012 0.000 2.498 231 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 231 S CA 0.000 58.190 58.200 -0.016 0.000 1.107 231 S CB 0.000 63.189 63.200 -0.018 0.000 0.593 231 S HN 0.000 nan 8.310 nan 0.000 0.517