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 1yar_1_O 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 0.000 176.606 176.600 0.010 0.000 0.988 4 K CA 0.000 56.292 56.287 0.009 0.000 0.838 4 K CB 0.000 32.505 32.500 0.008 0.000 1.064 5 R N 1.105 121.610 120.500 0.010 0.000 2.070 5 R HA -0.140 4.199 4.340 -0.002 0.000 0.233 5 R C 1.890 178.197 176.300 0.012 0.000 1.137 5 R CA 2.014 58.121 56.100 0.011 0.000 0.945 5 R CB -0.366 29.940 30.300 0.010 0.000 0.845 5 R HN 0.673 nan 8.270 nan 0.000 0.430 6 A N 1.303 124.129 122.820 0.011 0.000 1.940 6 A HA -0.131 4.188 4.320 -0.002 0.000 0.219 6 A C 2.374 179.966 177.584 0.013 0.000 1.176 6 A CA 1.752 53.796 52.037 0.011 0.000 0.631 6 A CB -0.645 18.360 19.000 0.009 0.000 0.814 6 A HN 0.429 nan 8.150 nan 0.000 0.446 7 A N -0.294 122.534 122.820 0.013 0.000 1.898 7 A HA 0.019 4.337 4.320 -0.002 0.000 0.216 7 A C 2.142 179.737 177.584 0.018 0.000 1.181 7 A CA 1.341 53.387 52.037 0.014 0.000 0.620 7 A CB -0.558 18.449 19.000 0.012 0.000 0.819 7 A HN 0.468 nan 8.150 nan 0.000 0.442 8 L N -0.582 120.652 121.223 0.018 0.000 2.042 8 L HA -0.209 4.129 4.340 -0.002 0.000 0.210 8 L C 2.478 179.363 176.870 0.026 0.000 1.076 8 L CA 1.389 56.242 54.840 0.022 0.000 0.749 8 L CB -0.549 41.522 42.059 0.019 0.000 0.893 8 L HN 0.385 nan 8.230 nan 0.000 0.432 9 I N -0.832 119.752 120.570 0.023 0.000 2.202 9 I HA -0.281 3.888 4.170 -0.002 0.000 0.242 9 I C 2.672 178.808 176.117 0.031 0.000 1.091 9 I CA 0.951 62.267 61.300 0.026 0.000 1.368 9 I CB -0.198 37.814 38.000 0.020 0.000 1.058 9 I HN 0.264 nan 8.210 nan 0.000 0.410 10 Q N 1.201 121.017 119.800 0.026 0.000 2.124 10 Q HA -0.186 4.153 4.340 -0.002 0.000 0.202 10 Q C 1.882 177.902 176.000 0.034 0.000 0.977 10 Q CA 1.735 57.554 55.803 0.027 0.000 0.850 10 Q CB -0.242 28.508 28.738 0.020 0.000 0.901 10 Q HN 0.408 nan 8.270 nan 0.000 0.429 11 N N -0.291 118.429 118.700 0.033 0.000 2.084 11 N HA -0.153 4.586 4.740 -0.002 0.000 0.190 11 N C 1.465 177.012 175.510 0.061 0.000 1.030 11 N CA 0.908 53.981 53.050 0.039 0.000 0.849 11 N CB -0.524 37.984 38.487 0.035 0.000 1.012 11 N HN 0.179 nan 8.380 nan 0.000 0.423 12 L N 1.614 122.879 121.223 0.069 0.000 1.971 12 L HA -0.155 4.184 4.340 -0.002 0.000 0.215 12 L C 2.173 179.121 176.870 0.130 0.000 1.072 12 L CA 1.752 56.653 54.840 0.101 0.000 0.758 12 L CB -0.508 41.590 42.059 0.065 0.000 0.889 12 L HN 0.142 nan 8.230 nan 0.000 0.433 13 R N -0.976 119.577 120.500 0.088 0.000 2.115 13 R HA -0.109 4.229 4.340 -0.002 0.000 0.226 13 R C 1.764 178.111 176.300 0.079 0.000 1.100 13 R CA 1.107 57.261 56.100 0.089 0.000 0.980 13 R CB -0.361 29.975 30.300 0.061 0.000 0.875 13 R HN 0.404 nan 8.270 nan 0.000 0.445 14 D N 0.040 120.473 120.400 0.055 0.000 2.219 14 D HA -0.070 4.569 4.640 -0.002 0.000 0.205 14 D C 1.717 178.018 176.300 0.002 0.000 0.970 14 D CA 1.137 55.153 54.000 0.026 0.000 0.851 14 D CB 0.003 40.812 40.800 0.016 0.000 0.943 14 D HN 0.027 nan 8.370 nan 0.000 0.488 15 S N -0.649 115.062 115.700 0.019 0.000 2.357 15 S HA -0.070 4.398 4.470 -0.002 0.000 0.221 15 S C 0.347 174.790 174.600 -0.262 0.000 1.031 15 S CA 0.572 58.714 58.200 -0.097 0.000 0.982 15 S CB -0.021 63.172 63.200 -0.012 0.000 0.853 15 S HN 0.256 nan 8.310 nan 0.000 0.458 16 Y N 2.311 122.615 120.300 0.007 0.000 2.721 16 Y HA 0.362 4.910 4.550 -0.003 0.000 0.328 16 Y C 0.704 176.614 175.900 0.016 0.000 1.003 16 Y CA -0.916 57.188 58.100 0.006 0.000 1.275 16 Y CB 0.490 38.954 38.460 0.006 0.000 1.097 16 Y HN 0.100 nan 8.280 nan 0.000 0.514 17 T N -2.732 111.869 114.554 0.079 0.000 2.922 17 T HA 0.194 4.542 4.350 -0.002 0.000 0.281 17 T C 1.149 175.903 174.700 0.090 0.000 1.005 17 T CA -0.724 61.421 62.100 0.074 0.000 0.982 17 T CB 1.565 70.451 68.868 0.030 0.000 1.158 17 T HN 0.472 nan 8.240 nan 0.000 0.566 18 E N 0.289 120.549 120.200 0.099 0.000 2.160 18 E HA -0.154 4.194 4.350 -0.002 0.000 0.195 18 E C 1.885 178.535 176.600 0.085 0.000 0.991 18 E CA 1.705 58.180 56.400 0.125 0.000 0.810 18 E CB -0.730 29.033 29.700 0.104 0.000 0.742 18 E HN 0.796 nan 8.360 nan 0.000 0.466 19 T N 0.363 114.939 114.554 0.038 0.000 2.788 19 T HA -0.106 4.243 4.350 -0.002 0.000 0.268 19 T C 2.019 176.728 174.700 0.016 0.000 1.044 19 T CA 1.496 63.620 62.100 0.040 0.000 1.139 19 T CB -0.171 68.701 68.868 0.007 0.000 0.867 19 T HN 0.149 nan 8.240 nan 0.000 0.454 20 S N 1.891 117.584 115.700 -0.012 0.000 2.368 20 S HA -0.133 4.336 4.470 -0.002 0.000 0.225 20 S C 2.532 177.075 174.600 -0.094 0.000 1.030 20 S CA 1.435 59.602 58.200 -0.055 0.000 0.999 20 S CB -0.436 62.744 63.200 -0.033 0.000 0.844 20 S HN 0.747 nan 8.310 nan 0.000 0.459 21 S N 1.537 117.201 115.700 -0.059 0.000 2.377 21 S HA 0.016 4.484 4.470 -0.002 0.000 0.223 21 S C 1.637 175.994 174.600 -0.405 0.000 1.030 21 S CA 0.502 58.572 58.200 -0.217 0.000 0.970 21 S CB -0.832 62.331 63.200 -0.061 0.000 0.830 21 S HN 0.389 nan 8.310 nan 0.000 0.473 22 F N 3.498 123.239 119.950 -0.347 0.000 2.126 22 F HA 0.009 4.535 4.527 -0.002 0.000 0.299 22 F C 2.524 178.129 175.800 -0.324 0.000 1.096 22 F CA 0.645 58.437 58.000 -0.347 0.000 1.255 22 F CB -1.027 37.846 39.000 -0.212 0.000 0.997 22 F HN 0.279 nan 8.300 nan 0.000 0.479 23 A N -0.337 122.277 122.820 -0.344 0.000 1.940 23 A HA -0.145 4.173 4.320 -0.002 0.000 0.219 23 A C 2.368 179.673 177.584 -0.466 0.000 1.176 23 A CA 1.983 53.780 52.037 -0.401 0.000 0.631 23 A CB -1.377 17.489 19.000 -0.223 0.000 0.814 23 A HN 0.277 nan 8.150 nan 0.000 0.446 24 V N 0.514 120.115 119.914 -0.522 0.000 2.307 24 V HA -0.235 3.883 4.120 -0.002 0.000 0.245 24 V C 2.436 178.005 176.094 -0.876 0.000 1.045 24 V CA 1.750 63.619 62.300 -0.718 0.000 1.024 24 V CB -0.605 30.704 31.823 -0.856 0.000 0.651 24 V HN 0.524 nan 8.190 nan 0.000 0.449 25 I N 0.105 120.188 120.570 -0.812 0.000 2.264 25 I HA -0.222 3.947 4.170 -0.002 0.000 0.248 25 I C 2.519 178.404 176.117 -0.388 0.000 1.111 25 I CA 1.634 62.594 61.300 -0.566 0.000 1.382 25 I CB -1.222 36.486 38.000 -0.487 0.000 1.060 25 I HN 0.492 nan 8.210 nan 0.000 0.418 26 E N 0.399 120.249 120.200 -0.584 0.000 2.077 26 E HA -0.278 4.071 4.350 -0.002 0.000 0.193 26 E C 2.042 178.502 176.600 -0.232 0.000 0.989 26 E CA 1.375 57.499 56.400 -0.459 0.000 0.800 26 E CB -0.074 29.254 29.700 -0.621 0.000 0.746 26 E HN 0.367 nan 8.360 nan 0.000 0.452 27 E N 0.435 120.498 120.200 -0.228 0.000 2.077 27 E HA -0.190 4.159 4.350 -0.002 0.000 0.193 27 E C 1.589 178.250 176.600 0.102 0.000 0.989 27 E CA 1.236 57.589 56.400 -0.078 0.000 0.800 27 E CB -0.245 29.398 29.700 -0.095 0.000 0.746 27 E HN 0.278 nan 8.360 nan 0.000 0.452 28 W N 0.557 121.779 121.300 -0.131 0.000 2.363 28 W HA 0.101 4.759 4.660 -0.003 0.000 0.296 28 W C 2.401 178.874 176.519 -0.076 0.000 1.212 28 W CA 1.163 58.451 57.345 -0.095 0.000 1.260 28 W CB -1.247 28.155 29.460 -0.096 0.000 1.131 28 W HN 0.260 nan 8.180 nan 0.000 0.530 29 A N -0.512 122.394 122.820 0.143 0.000 2.067 29 A HA 0.200 4.519 4.320 -0.002 0.000 0.219 29 A C 1.943 179.549 177.584 0.037 0.000 1.158 29 A CA 2.127 54.206 52.037 0.070 0.000 0.661 29 A CB -0.580 18.437 19.000 0.029 0.000 0.801 29 A HN 0.111 nan 8.150 nan 0.000 0.452 30 A N -1.400 121.436 122.820 0.026 0.000 2.392 30 A HA 0.510 4.828 4.320 -0.002 0.000 0.217 30 A C 2.212 179.805 177.584 0.015 0.000 2.391 30 A CA 0.870 52.912 52.037 0.008 0.000 1.329 30 A CB -1.183 17.808 19.000 -0.015 0.000 1.199 30 A HN 0.637 nan 8.150 nan 0.000 0.527 31 G N -0.674 108.133 108.800 0.013 0.000 2.442 31 G HA2 -0.101 3.858 3.960 -0.002 0.000 0.219 31 G HA3 -0.101 3.858 3.960 -0.002 0.000 0.219 31 G C 1.421 176.333 174.900 0.020 0.000 1.141 31 G CA 1.975 47.082 45.100 0.013 0.000 0.763 31 G HN 0.472 nan 8.290 nan 0.000 0.554 32 T N 1.347 115.927 114.554 0.043 0.000 2.674 32 T HA -0.051 4.298 4.350 -0.002 0.000 0.265 32 T C 2.436 177.120 174.700 -0.025 0.000 1.039 32 T CA 1.047 63.155 62.100 0.014 0.000 1.150 32 T CB -0.264 68.622 68.868 0.030 0.000 0.864 32 T HN 0.158 nan 8.240 nan 0.000 0.427 33 L N 0.749 121.962 121.223 -0.017 0.000 2.083 33 L HA -0.162 4.177 4.340 -0.002 0.000 0.209 33 L C 2.902 179.766 176.870 -0.010 0.000 1.083 33 L CA 1.375 56.201 54.840 -0.023 0.000 0.752 33 L CB -0.605 41.447 42.059 -0.011 0.000 0.899 33 L HN 0.331 nan 8.230 nan 0.000 0.433 34 Q N -0.398 119.401 119.800 -0.001 0.000 2.084 34 Q HA -0.275 4.064 4.340 -0.002 0.000 0.202 34 Q C 2.134 178.136 176.000 0.002 0.000 0.978 34 Q CA 1.837 57.641 55.803 0.001 0.000 0.844 34 Q CB -0.107 28.633 28.738 0.003 0.000 0.898 34 Q HN 0.357 nan 8.270 nan 0.000 0.426 35 E N 1.122 121.323 120.200 0.002 0.000 2.072 35 E HA -0.154 4.194 4.350 -0.002 0.000 0.191 35 E C 1.687 178.296 176.600 0.016 0.000 0.985 35 E CA 1.073 57.477 56.400 0.007 0.000 0.801 35 E CB -0.229 29.472 29.700 0.003 0.000 0.750 35 E HN 0.344 nan 8.360 nan 0.000 0.452 36 I N 0.538 121.114 120.570 0.009 0.000 2.163 36 I HA -0.276 3.892 4.170 -0.002 0.000 0.243 36 I C 2.473 178.602 176.117 0.021 0.000 1.085 36 I CA 1.754 63.071 61.300 0.028 0.000 1.347 36 I CB -0.365 37.638 38.000 0.005 0.000 1.044 36 I HN 0.212 nan 8.210 nan 0.000 0.408 37 E N 1.317 121.520 120.200 0.005 0.000 2.110 37 E HA -0.163 4.185 4.350 -0.002 0.000 0.193 37 E C 2.158 178.759 176.600 0.003 0.000 0.988 37 E CA 1.572 57.972 56.400 0.000 0.000 0.804 37 E CB -0.452 29.247 29.700 -0.002 0.000 0.745 37 E HN 0.428 nan 8.360 nan 0.000 0.458 38 G N 0.752 109.557 108.800 0.008 0.000 2.446 38 G HA2 -0.252 3.706 3.960 -0.002 0.000 0.217 38 G HA3 -0.252 3.706 3.960 -0.002 0.000 0.217 38 G C 1.655 176.563 174.900 0.013 0.000 1.168 38 G CA 1.131 46.237 45.100 0.010 0.000 0.771 38 G HN 0.339 nan 8.290 nan 0.000 0.551 39 I N 1.425 122.010 120.570 0.025 0.000 2.226 39 I HA -0.161 4.007 4.170 -0.002 0.000 0.245 39 I C 3.312 179.425 176.117 -0.005 0.000 1.100 39 I CA 0.953 62.272 61.300 0.031 0.000 1.374 39 I CB -0.287 37.768 38.000 0.091 0.000 1.057 39 I HN 0.238 nan 8.210 nan 0.000 0.413 40 A N 0.956 123.767 122.820 -0.016 0.000 1.883 40 A HA -0.260 4.058 4.320 -0.002 0.000 0.217 40 A C 2.333 179.899 177.584 -0.030 0.000 1.186 40 A CA 1.917 53.929 52.037 -0.041 0.000 0.624 40 A CB -0.520 18.458 19.000 -0.037 0.000 0.822 40 A HN 0.335 nan 8.150 nan 0.000 0.444 41 K N -0.534 119.858 120.400 -0.014 0.000 2.057 41 K HA -0.033 4.285 4.320 -0.002 0.000 0.207 41 K C 2.298 178.898 176.600 -0.001 0.000 1.049 41 K CA 1.130 57.413 56.287 -0.006 0.000 0.931 41 K CB -0.315 32.185 32.500 -0.001 0.000 0.714 41 K HN 0.446 nan 8.250 nan 0.000 0.440 42 A N 1.300 124.120 122.820 0.000 0.000 1.969 42 A HA -0.085 4.234 4.320 -0.002 0.000 0.218 42 A C 2.312 179.897 177.584 0.003 0.000 1.169 42 A CA 1.733 53.773 52.037 0.005 0.000 0.635 42 A CB -0.585 18.420 19.000 0.008 0.000 0.810 42 A HN 0.335 nan 8.150 nan 0.000 0.445 43 A N -0.038 122.774 122.820 -0.013 0.000 1.873 43 A HA 0.197 4.515 4.320 -0.002 0.000 0.215 43 A C 2.511 180.102 177.584 0.011 0.000 1.186 43 A CA 1.948 53.973 52.037 -0.020 0.000 0.616 43 A CB -1.035 17.922 19.000 -0.072 0.000 0.823 43 A HN 1.022 nan 8.150 nan 0.000 0.442 44 A N -0.084 122.735 122.820 -0.001 0.000 1.902 44 A HA -0.210 4.109 4.320 -0.002 0.000 0.217 44 A C 2.042 179.669 177.584 0.071 0.000 1.181 44 A CA 1.932 53.986 52.037 0.028 0.000 0.623 44 A CB -0.604 18.396 19.000 0.001 0.000 0.818 44 A HN 0.723 nan 8.150 nan 0.000 0.443 45 E N 0.031 120.256 120.200 0.042 0.000 2.038 45 E HA -0.160 4.188 4.350 -0.002 0.000 0.195 45 E C 2.126 178.754 176.600 0.047 0.000 1.000 45 E CA 1.349 57.772 56.400 0.038 0.000 0.803 45 E CB -0.348 29.366 29.700 0.023 0.000 0.750 45 E HN 0.497 nan 8.360 nan 0.000 0.448 46 A N 1.325 124.175 122.820 0.049 0.000 1.883 46 A HA -0.255 4.063 4.320 -0.002 0.000 0.217 46 A C 2.254 179.882 177.584 0.074 0.000 1.186 46 A CA 1.781 53.848 52.037 0.050 0.000 0.624 46 A CB -1.165 17.857 19.000 0.037 0.000 0.822 46 A HN 0.583 nan 8.150 nan 0.000 0.444 47 H N -0.343 118.728 119.070 0.001 0.000 2.319 47 H HA -0.167 4.388 4.556 -0.003 0.000 0.297 47 H C 2.312 177.646 175.328 0.010 0.000 1.097 47 H CA 1.867 57.916 56.048 0.003 0.000 1.285 47 H CB -0.377 29.377 29.762 -0.014 0.000 1.368 47 H HN 0.446 nan 8.280 nan 0.000 0.495 48 G N 0.149 108.975 108.800 0.044 0.000 2.440 48 G HA2 -0.214 3.745 3.960 -0.002 0.000 0.218 48 G HA3 -0.214 3.745 3.960 -0.002 0.000 0.218 48 G C 1.947 176.829 174.900 -0.030 0.000 1.154 48 G CA 1.119 46.217 45.100 -0.003 0.000 0.767 48 G HN 0.354 nan 8.290 nan 0.000 0.552 49 V N 1.155 121.066 119.914 -0.005 0.000 2.343 49 V HA -0.165 3.954 4.120 -0.002 0.000 0.247 49 V C 2.791 178.894 176.094 0.014 0.000 1.051 49 V CA 1.692 63.997 62.300 0.008 0.000 1.036 49 V CB -0.407 31.429 31.823 0.023 0.000 0.654 49 V HN 0.403 nan 8.190 nan 0.000 0.451 50 I N -0.199 120.368 120.570 -0.004 0.000 2.202 50 I HA -0.232 3.936 4.170 -0.002 0.000 0.242 50 I C 2.706 178.791 176.117 -0.054 0.000 1.091 50 I CA 1.765 63.079 61.300 0.023 0.000 1.368 50 I CB -0.532 37.465 38.000 -0.006 0.000 1.058 50 I HN 0.185 nan 8.210 nan 0.000 0.410 51 R N 1.228 121.623 120.500 -0.176 0.000 2.133 51 R HA -0.211 4.128 4.340 -0.002 0.000 0.247 51 R C 1.393 177.655 176.300 -0.064 0.000 1.151 51 R CA 1.870 57.871 56.100 -0.165 0.000 0.971 51 R CB -0.206 29.967 30.300 -0.210 0.000 0.866 51 R HN 0.326 nan 8.270 nan 0.000 0.447 52 N N 0.106 118.788 118.700 -0.030 0.000 2.370 52 N HA 0.052 4.791 4.740 -0.002 0.000 0.198 52 N C -0.841 174.687 175.510 0.031 0.000 1.156 52 N CA 0.278 53.328 53.050 0.001 0.000 0.839 52 N CB 0.750 39.238 38.487 0.001 0.000 0.989 52 N HN 0.049 nan 8.380 nan 0.000 0.468 53 S N -0.628 115.112 115.700 0.067 0.000 2.509 53 S HA 0.438 4.907 4.470 -0.002 0.000 0.297 53 S C 0.054 174.758 174.600 0.174 0.000 1.118 53 S CA -0.547 57.735 58.200 0.137 0.000 1.074 53 S CB 2.083 65.438 63.200 0.259 0.000 1.038 53 S HN -0.016 nan 8.310 nan 0.000 0.498 54 T N 3.056 117.705 114.554 0.158 0.000 2.795 54 T HA 0.467 4.816 4.350 -0.002 0.000 0.282 54 T C -1.188 173.664 174.700 0.253 0.000 0.980 54 T CA -0.179 62.023 62.100 0.171 0.000 1.012 54 T CB 0.260 69.178 68.868 0.083 0.000 0.936 54 T HN 0.385 nan 8.240 nan 0.000 0.457 55 Y N 1.098 121.398 120.300 -0.000 0.000 2.387 55 Y HA 0.681 5.230 4.550 -0.003 0.000 0.336 55 Y C 0.779 176.680 175.900 0.001 0.000 1.067 55 Y CA -0.605 57.497 58.100 0.002 0.000 1.114 55 Y CB 1.790 40.253 38.460 0.006 0.000 1.208 55 Y HN 0.852 nan 8.280 nan 0.000 0.458 56 G N 1.447 110.291 108.800 0.072 0.000 3.086 56 G HA2 0.312 4.270 3.960 -0.002 0.000 0.282 56 G HA3 0.312 4.270 3.960 -0.002 0.000 0.282 56 G C 0.310 175.225 174.900 0.024 0.000 1.343 56 G CA -0.818 44.309 45.100 0.045 0.000 0.895 56 G HN 0.618 nan 8.290 nan 0.000 0.557 57 R N -1.130 119.378 120.500 0.012 0.000 2.127 57 R HA 0.035 4.373 4.340 -0.002 0.000 0.238 57 R C 2.288 178.578 176.300 -0.017 0.000 1.134 57 R CA 2.238 58.341 56.100 0.005 0.000 0.975 57 R CB -0.529 29.772 30.300 0.002 0.000 0.865 57 R HN 0.430 nan 8.270 nan 0.000 0.447 58 A N 0.938 123.736 122.820 -0.035 0.000 1.978 58 A HA -0.204 4.115 4.320 -0.002 0.000 0.220 58 A C 1.958 179.492 177.584 -0.084 0.000 1.170 58 A CA 1.621 53.625 52.037 -0.055 0.000 0.636 58 A CB -0.362 18.600 19.000 -0.063 0.000 0.810 58 A HN 0.454 nan 8.150 nan 0.000 0.448 59 Q N -0.723 119.001 119.800 -0.127 0.000 2.369 59 Q HA 0.205 4.543 4.340 -0.002 0.000 0.206 59 Q C 2.028 177.993 176.000 -0.058 0.000 0.963 59 Q CA 1.159 56.848 55.803 -0.190 0.000 0.894 59 Q CB -0.502 27.940 28.738 -0.493 0.000 0.965 59 Q HN 0.665 nan 8.270 nan 0.000 0.475 60 A N 0.193 123.004 122.820 -0.016 0.000 2.119 60 A HA -0.083 4.236 4.320 -0.002 0.000 0.216 60 A C 1.561 179.135 177.584 -0.017 0.000 1.152 60 A CA 0.754 52.792 52.037 0.001 0.000 0.708 60 A CB -0.034 18.972 19.000 0.010 0.000 0.805 60 A HN 0.305 nan 8.150 nan 0.000 0.460 61 E N -0.758 119.426 120.200 -0.026 0.000 2.385 61 E HA 0.068 4.417 4.350 -0.002 0.000 0.194 61 E C 0.280 176.865 176.600 -0.026 0.000 1.013 61 E CA 0.370 56.755 56.400 -0.025 0.000 0.866 61 E CB 0.259 29.943 29.700 -0.025 0.000 0.832 61 E HN 0.236 nan 8.360 nan 0.000 0.500 62 K N 0.842 121.224 120.400 -0.030 0.000 2.468 62 K HA 0.312 4.630 4.320 -0.002 0.000 0.252 62 K C -1.260 175.334 176.600 -0.010 0.000 0.932 62 K CA -0.375 55.899 56.287 -0.022 0.000 0.794 62 K CB 2.226 34.709 32.500 -0.027 0.000 1.241 62 K HN -0.144 nan 8.250 nan 0.000 0.428 63 S N 3.838 119.541 115.700 0.005 0.000 2.499 63 S HA 0.280 4.748 4.470 -0.002 0.000 0.275 63 S C -2.433 172.206 174.600 0.066 0.000 1.257 63 S CA -1.124 57.101 58.200 0.040 0.000 1.050 63 S CB 0.713 63.935 63.200 0.036 0.000 0.937 63 S HN 0.347 nan 8.310 nan 0.000 0.490 64 P HA 0.233 nan 4.420 nan 0.000 0.275 64 P C 0.213 177.556 177.300 0.071 0.000 1.276 64 P CA -0.230 62.917 63.100 0.079 0.000 0.782 64 P CB 0.460 32.223 31.700 0.105 0.000 0.851 65 E N 1.901 122.127 120.200 0.042 0.000 2.160 65 E HA -0.262 4.087 4.350 -0.002 0.000 0.195 65 E C 1.708 178.322 176.600 0.022 0.000 0.991 65 E CA 1.002 57.422 56.400 0.033 0.000 0.810 65 E CB 0.004 29.717 29.700 0.021 0.000 0.742 65 E HN 0.588 nan 8.360 nan 0.000 0.466 66 Q N 0.595 120.406 119.800 0.019 0.000 2.084 66 Q HA -0.186 4.153 4.340 -0.002 0.000 0.202 66 Q C 2.168 178.163 176.000 -0.008 0.000 0.978 66 Q CA 1.108 56.917 55.803 0.010 0.000 0.844 66 Q CB 0.069 28.816 28.738 0.014 0.000 0.898 66 Q HN 0.322 nan 8.270 nan 0.000 0.426 67 L N 0.145 121.355 121.223 -0.021 0.000 2.072 67 L HA -0.148 4.190 4.340 -0.002 0.000 0.205 67 L C 2.470 179.251 176.870 -0.149 0.000 1.079 67 L CA 0.644 55.417 54.840 -0.111 0.000 0.752 67 L CB -0.654 41.294 42.059 -0.186 0.000 0.906 67 L HN 0.291 nan 8.230 nan 0.000 0.436 68 L N 0.313 121.501 121.223 -0.060 0.000 2.013 68 L HA -0.174 4.164 4.340 -0.002 0.000 0.212 68 L C 2.750 179.618 176.870 -0.002 0.000 1.073 68 L CA 1.625 56.462 54.840 -0.006 0.000 0.753 68 L CB -1.398 40.696 42.059 0.057 0.000 0.890 68 L HN 0.325 nan 8.230 nan 0.000 0.432 69 G N -0.304 108.498 108.800 0.002 0.000 2.418 69 G HA2 -0.188 3.771 3.960 -0.002 0.000 0.217 69 G HA3 -0.188 3.771 3.960 -0.002 0.000 0.217 69 G C 1.606 176.514 174.900 0.014 0.000 1.158 69 G CA 0.942 46.049 45.100 0.012 0.000 0.771 69 G HN 0.187 nan 8.290 nan 0.000 0.545 70 V N 0.924 120.836 119.914 -0.002 0.000 2.261 70 V HA -0.147 3.971 4.120 -0.002 0.000 0.246 70 V C 2.945 179.059 176.094 0.034 0.000 1.047 70 V CA 1.665 63.968 62.300 0.006 0.000 1.015 70 V CB -0.500 31.311 31.823 -0.020 0.000 0.642 70 V HN 0.340 nan 8.190 nan 0.000 0.446 71 L N -0.405 120.820 121.223 0.003 0.000 2.046 71 L HA -0.239 4.100 4.340 -0.002 0.000 0.208 71 L C 2.634 179.563 176.870 0.099 0.000 1.077 71 L CA 1.794 56.666 54.840 0.055 0.000 0.747 71 L CB -0.582 41.469 42.059 -0.013 0.000 0.896 71 L HN 0.361 nan 8.230 nan 0.000 0.432 72 Q N 0.374 120.211 119.800 0.062 0.000 2.084 72 Q HA -0.232 4.107 4.340 -0.002 0.000 0.202 72 Q C 2.269 178.307 176.000 0.062 0.000 0.978 72 Q CA 1.627 57.465 55.803 0.060 0.000 0.844 72 Q CB -0.137 28.628 28.738 0.045 0.000 0.898 72 Q HN 0.251 nan 8.270 nan 0.000 0.426 73 R N -1.386 119.156 120.500 0.069 0.000 2.092 73 R HA -0.180 4.158 4.340 -0.002 0.000 0.231 73 R C 2.043 178.398 176.300 0.092 0.000 1.119 73 R CA 1.407 57.547 56.100 0.067 0.000 0.970 73 R CB -0.424 29.913 30.300 0.063 0.000 0.864 73 R HN 0.404 nan 8.270 nan 0.000 0.440 74 Y N 1.323 121.621 120.300 -0.003 0.000 2.145 74 Y HA -0.256 4.292 4.550 -0.003 0.000 0.286 74 Y C 2.393 178.290 175.900 -0.005 0.000 1.145 74 Y CA 2.132 60.227 58.100 -0.009 0.000 1.148 74 Y CB -0.435 38.019 38.460 -0.010 0.000 0.981 74 Y HN 0.167 nan 8.280 nan 0.000 0.507 75 Q N -0.049 119.727 119.800 -0.040 0.000 2.096 75 Q HA -0.230 4.108 4.340 -0.002 0.000 0.204 75 Q C 1.690 177.643 176.000 -0.078 0.000 0.982 75 Q CA 2.143 57.883 55.803 -0.105 0.000 0.850 75 Q CB -0.158 28.578 28.738 -0.004 0.000 0.901 75 Q HN 0.467 nan 8.270 nan 0.000 0.422 76 D N 0.501 120.893 120.400 -0.013 0.000 2.117 76 D HA -0.181 4.457 4.640 -0.002 0.000 0.197 76 D C 1.846 178.128 176.300 -0.031 0.000 0.987 76 D CA 0.698 54.714 54.000 0.026 0.000 0.829 76 D CB -0.349 40.469 40.800 0.029 0.000 0.961 76 D HN 0.256 nan 8.370 nan 0.000 0.460 77 L N 0.971 122.141 121.223 -0.088 0.000 2.012 77 L HA -0.176 4.163 4.340 -0.002 0.000 0.210 77 L C 2.134 178.901 176.870 -0.173 0.000 1.073 77 L CA 1.639 56.405 54.840 -0.123 0.000 0.748 77 L CB -0.934 41.053 42.059 -0.120 0.000 0.891 77 L HN 0.125 nan 8.230 nan 0.000 0.431 78 C N -0.585 118.535 119.300 -0.300 0.000 2.429 78 C HA -0.190 4.268 4.460 -0.002 0.000 0.277 78 C C 2.709 177.674 174.990 -0.041 0.000 1.262 78 C CA 0.845 59.703 59.018 -0.268 0.000 1.733 78 C CB -1.375 26.102 27.740 -0.437 0.000 2.010 78 C HN 0.667 nan 8.230 nan 0.000 0.483 79 H N 1.152 120.144 119.070 -0.131 0.000 2.289 79 H HA -0.185 4.370 4.556 -0.002 0.000 0.296 79 H C 1.973 177.328 175.328 0.045 0.000 1.091 79 H CA 1.968 57.986 56.048 -0.050 0.000 1.274 79 H CB -0.120 29.610 29.762 -0.052 0.000 1.364 79 H HN 0.410 nan 8.280 nan 0.000 0.490 80 N N 0.367 119.021 118.700 -0.077 0.000 2.084 80 N HA -0.139 4.600 4.740 -0.002 0.000 0.190 80 N C 2.196 177.757 175.510 0.085 0.000 1.030 80 N CA 1.269 54.263 53.050 -0.093 0.000 0.849 80 N CB -0.578 37.859 38.487 -0.083 0.000 1.012 80 N HN 0.199 nan 8.380 nan 0.000 0.423 81 V N 0.744 120.704 119.914 0.077 0.000 2.332 81 V HA -0.255 3.863 4.120 -0.002 0.000 0.248 81 V C 2.019 178.247 176.094 0.223 0.000 1.055 81 V CA 1.448 63.818 62.300 0.115 0.000 1.038 81 V CB -0.726 30.998 31.823 -0.164 0.000 0.651 81 V HN 0.297 nan 8.190 nan 0.000 0.450 82 Y N 0.283 120.623 120.300 0.068 0.000 2.128 82 Y HA -0.332 4.216 4.550 -0.002 0.000 0.284 82 Y C 2.619 178.599 175.900 0.134 0.000 1.154 82 Y CA 2.300 60.458 58.100 0.096 0.000 1.149 82 Y CB -0.468 38.039 38.460 0.079 0.000 0.976 82 Y HN 0.261 nan 8.280 nan 0.000 0.505 83 C N 0.212 119.727 119.300 0.358 0.000 2.440 83 C HA -0.174 4.285 4.460 -0.002 0.000 0.278 83 C C 2.559 177.622 174.990 0.121 0.000 1.295 83 C CA 1.251 60.413 59.018 0.238 0.000 1.738 83 C CB -1.172 26.691 27.740 0.205 0.000 1.987 83 C HN 0.631 nan 8.230 nan 0.000 0.492 84 Q N 0.856 120.746 119.800 0.151 0.000 2.079 84 Q HA -0.097 4.242 4.340 -0.002 0.000 0.200 84 Q C 2.517 178.536 176.000 0.031 0.000 0.974 84 Q CA 1.711 57.563 55.803 0.081 0.000 0.840 84 Q CB -0.327 28.532 28.738 0.201 0.000 0.898 84 Q HN 0.727 nan 8.270 nan 0.000 0.430 85 A N 1.187 124.140 122.820 0.221 0.000 1.940 85 A HA -0.224 4.095 4.320 -0.002 0.000 0.219 85 A C 1.892 179.457 177.584 -0.032 0.000 1.176 85 A CA 1.391 53.516 52.037 0.147 0.000 0.631 85 A CB -0.337 18.757 19.000 0.156 0.000 0.814 85 A HN 0.223 nan 8.150 nan 0.000 0.446 86 E N -0.464 119.683 120.200 -0.088 0.000 2.150 86 E HA -0.112 4.237 4.350 -0.002 0.000 0.193 86 E C 2.078 178.642 176.600 -0.060 0.000 0.985 86 E CA 1.512 57.852 56.400 -0.100 0.000 0.814 86 E CB -0.651 28.994 29.700 -0.091 0.000 0.752 86 E HN 0.615 nan 8.360 nan 0.000 0.466 87 T N 1.787 116.330 114.554 -0.019 0.000 2.708 87 T HA -0.104 4.244 4.350 -0.002 0.000 0.266 87 T C 2.124 176.819 174.700 -0.009 0.000 1.037 87 T CA 0.995 63.114 62.100 0.032 0.000 1.146 87 T CB -0.199 68.690 68.868 0.035 0.000 0.865 87 T HN 0.129 nan 8.240 nan 0.000 0.435 88 I N 0.652 121.175 120.570 -0.079 0.000 2.226 88 I HA -0.169 4.000 4.170 -0.002 0.000 0.245 88 I C 2.780 178.899 176.117 0.004 0.000 1.100 88 I CA 1.305 62.569 61.300 -0.059 0.000 1.374 88 I CB -0.397 37.523 38.000 -0.133 0.000 1.057 88 I HN 0.126 nan 8.210 nan 0.000 0.413 89 R N 0.134 120.622 120.500 -0.019 0.000 2.115 89 R HA -0.101 4.237 4.340 -0.002 0.000 0.230 89 R C 2.310 178.585 176.300 -0.042 0.000 1.111 89 R CA 1.717 57.807 56.100 -0.016 0.000 0.976 89 R CB -0.618 29.663 30.300 -0.033 0.000 0.870 89 R HN 0.363 nan 8.270 nan 0.000 0.445 90 T N 0.907 115.403 114.554 -0.097 0.000 2.737 90 T HA -0.086 4.263 4.350 -0.002 0.000 0.265 90 T C 2.042 176.689 174.700 -0.088 0.000 1.038 90 T CA 1.220 63.210 62.100 -0.184 0.000 1.144 90 T CB -0.152 68.428 68.868 -0.479 0.000 0.866 90 T HN -0.019 nan 8.240 nan 0.000 0.434 91 V N 1.450 121.368 119.914 0.006 0.000 2.332 91 V HA -0.177 3.942 4.120 -0.002 0.000 0.248 91 V C 2.337 178.471 176.094 0.068 0.000 1.055 91 V CA 1.616 63.970 62.300 0.090 0.000 1.038 91 V CB -0.621 31.288 31.823 0.142 0.000 0.651 91 V HN 0.484 nan 8.190 nan 0.000 0.450 92 I N 0.304 120.908 120.570 0.056 0.000 2.163 92 I HA -0.170 3.999 4.170 -0.002 0.000 0.240 92 I C 2.683 178.798 176.117 -0.003 0.000 1.081 92 I CA 1.469 62.788 61.300 0.032 0.000 1.353 92 I CB -0.720 37.303 38.000 0.038 0.000 1.054 92 I HN 0.252 nan 8.210 nan 0.000 0.407 93 A N 1.509 124.322 122.820 -0.011 0.000 1.978 93 A HA -0.168 4.150 4.320 -0.002 0.000 0.220 93 A C 2.242 179.818 177.584 -0.013 0.000 1.170 93 A CA 1.754 53.782 52.037 -0.015 0.000 0.636 93 A CB -1.020 17.971 19.000 -0.015 0.000 0.810 93 A HN 0.650 nan 8.150 nan 0.000 0.448 94 I N -4.401 116.160 120.570 -0.015 0.000 3.564 94 I HA 0.106 4.274 4.170 -0.002 0.000 0.294 94 I C 1.305 177.427 176.117 0.009 0.000 1.289 94 I CA 0.624 61.923 61.300 -0.003 0.000 1.325 94 I CB -0.081 37.917 38.000 -0.003 0.000 1.039 94 I HN 0.101 nan 8.210 nan 0.000 0.474 95 R N 0.760 121.262 120.500 0.004 0.000 2.543 95 R HA 0.461 4.799 4.340 -0.002 0.000 0.323 95 R C 0.113 176.399 176.300 -0.023 0.000 1.002 95 R CA -0.378 55.721 56.100 -0.000 0.000 1.106 95 R CB 0.586 30.892 30.300 0.010 0.000 1.280 95 R HN 0.292 nan 8.270 nan 0.000 0.549 96 I N 4.290 124.841 120.570 -0.032 0.000 2.587 96 I HA 0.034 4.202 4.170 -0.002 0.000 0.284 96 I C -1.571 174.537 176.117 -0.015 0.000 1.134 96 I CA -1.358 59.911 61.300 -0.051 0.000 1.410 96 I CB 0.396 38.367 38.000 -0.049 0.000 1.392 96 I HN -0.090 nan 8.210 nan 0.000 0.545 97 P HA 0.104 nan 4.420 nan 0.000 0.282 97 P C -0.480 176.833 177.300 0.021 0.000 1.287 97 P CA -0.696 62.402 63.100 -0.004 0.000 0.792 97 P CB 0.446 32.134 31.700 -0.021 0.000 1.163 98 E N -0.008 120.207 120.200 0.024 0.000 2.708 98 E HA -0.185 4.164 4.350 -0.002 0.000 0.260 98 E C -0.264 176.376 176.600 0.067 0.000 0.937 98 E CA 0.296 56.725 56.400 0.050 0.000 0.953 98 E CB -0.110 29.609 29.700 0.032 0.000 0.915 98 E HN 0.397 nan 8.360 nan 0.000 0.487 99 H N 4.272 123.352 119.070 0.017 0.000 2.975 99 H HA 0.140 4.695 4.556 -0.002 0.000 0.303 99 H C -0.655 174.683 175.328 0.016 0.000 1.023 99 H CA 0.564 56.626 56.048 0.024 0.000 1.473 99 H CB 0.366 30.143 29.762 0.025 0.000 1.498 99 H HN 0.337 nan 8.280 nan 0.000 0.549 100 K N 3.283 123.533 120.400 -0.251 0.000 2.466 100 K HA 0.177 4.496 4.320 -0.002 0.000 0.260 100 K C -0.086 176.400 176.600 -0.191 0.000 1.011 100 K CA -1.009 55.207 56.287 -0.119 0.000 0.871 100 K CB 1.574 34.038 32.500 -0.061 0.000 1.404 100 K HN 0.528 nan 8.250 nan 0.000 0.450 101 E N 1.793 121.952 120.200 -0.068 0.000 2.403 101 E HA 0.018 4.366 4.350 -0.002 0.000 0.188 101 E C -0.472 176.102 176.600 -0.044 0.000 1.056 101 E CA 0.314 56.684 56.400 -0.050 0.000 0.892 101 E CB 0.109 29.809 29.700 -0.000 0.000 1.049 101 E HN 0.598 nan 8.360 nan 0.000 0.465 102 E N -0.926 119.242 120.200 -0.053 0.000 2.437 102 E HA 0.283 4.631 4.350 -0.002 0.000 0.280 102 E C -0.893 175.680 176.600 -0.045 0.000 1.044 102 E CA -0.737 55.640 56.400 -0.039 0.000 0.826 102 E CB 0.858 30.543 29.700 -0.026 0.000 1.358 102 E HN -0.200 nan 8.360 nan 0.000 0.459 103 D N 0.093 120.471 120.400 -0.037 0.000 2.723 103 D HA -0.142 4.497 4.640 -0.002 0.000 0.236 103 D C -0.625 175.648 176.300 -0.045 0.000 1.138 103 D CA 0.783 54.761 54.000 -0.038 0.000 0.676 103 D CB -1.365 39.413 40.800 -0.037 0.000 1.069 103 D HN 0.527 nan 8.370 nan 0.000 0.430 104 N N -0.249 118.426 118.700 -0.043 0.000 2.204 104 N HA 0.191 4.929 4.740 -0.002 0.000 0.219 104 N C 1.782 177.274 175.510 -0.029 0.000 1.151 104 N CA -0.188 52.838 53.050 -0.040 0.000 0.867 104 N CB 0.152 38.614 38.487 -0.041 0.000 1.043 104 N HN 0.393 nan 8.380 nan 0.000 0.516 105 L N -0.379 120.824 121.223 -0.033 0.000 2.046 105 L HA -0.031 4.308 4.340 -0.002 0.000 0.208 105 L C 2.375 179.220 176.870 -0.041 0.000 1.077 105 L CA 1.529 56.350 54.840 -0.032 0.000 0.747 105 L CB -0.594 41.444 42.059 -0.035 0.000 0.896 105 L HN 0.174 nan 8.230 nan 0.000 0.432 106 G N -0.357 108.410 108.800 -0.055 0.000 2.402 106 G HA2 -0.151 3.808 3.960 -0.002 0.000 0.216 106 G HA3 -0.151 3.808 3.960 -0.002 0.000 0.216 106 G C 1.601 176.454 174.900 -0.078 0.000 1.162 106 G CA 0.735 45.792 45.100 -0.072 0.000 0.777 106 G HN 0.168 nan 8.290 nan 0.000 0.539 107 V N 1.737 121.607 119.914 -0.074 0.000 2.332 107 V HA -0.183 3.936 4.120 -0.002 0.000 0.248 107 V C 3.328 179.382 176.094 -0.066 0.000 1.055 107 V CA 2.002 64.240 62.300 -0.104 0.000 1.038 107 V CB -0.914 30.875 31.823 -0.057 0.000 0.651 107 V HN 0.467 nan 8.190 nan 0.000 0.450 108 A N -0.162 122.666 122.820 0.014 0.000 1.933 108 A HA -0.158 4.160 4.320 -0.002 0.000 0.218 108 A C 2.390 179.993 177.584 0.031 0.000 1.175 108 A CA 2.094 54.169 52.037 0.063 0.000 0.628 108 A CB -0.643 18.378 19.000 0.036 0.000 0.814 108 A HN 0.364 nan 8.150 nan 0.000 0.444 109 V N -0.080 119.823 119.914 -0.018 0.000 2.295 109 V HA -0.332 3.786 4.120 -0.002 0.000 0.246 109 V C 2.626 178.700 176.094 -0.033 0.000 1.049 109 V CA 2.240 64.524 62.300 -0.027 0.000 1.024 109 V CB -1.033 30.756 31.823 -0.057 0.000 0.648 109 V HN 0.643 nan 8.190 nan 0.000 0.447 110 Q N -0.848 118.898 119.800 -0.089 0.000 2.061 110 Q HA -0.233 4.105 4.340 -0.002 0.000 0.204 110 Q C 2.340 178.280 176.000 -0.101 0.000 0.984 110 Q CA 1.888 57.614 55.803 -0.129 0.000 0.846 110 Q CB -0.318 28.279 28.738 -0.236 0.000 0.902 110 Q HN 0.703 nan 8.270 nan 0.000 0.421 111 H N -0.168 118.908 119.070 0.011 0.000 2.387 111 H HA -0.032 4.522 4.556 -0.003 0.000 0.299 111 H C 2.058 177.399 175.328 0.021 0.000 1.090 111 H CA 1.374 57.432 56.048 0.017 0.000 1.332 111 H CB -0.246 29.523 29.762 0.013 0.000 1.386 111 H HN 0.336 nan 8.280 nan 0.000 0.516 112 A N 0.638 123.532 122.820 0.123 0.000 1.902 112 A HA -0.096 4.222 4.320 -0.002 0.000 0.217 112 A C 2.812 180.440 177.584 0.075 0.000 1.181 112 A CA 1.615 53.701 52.037 0.082 0.000 0.623 112 A CB -0.743 18.291 19.000 0.056 0.000 0.818 112 A HN 0.221 nan 8.150 nan 0.000 0.443 113 V N -0.023 119.931 119.914 0.068 0.000 2.453 113 V HA -0.189 3.930 4.120 -0.002 0.000 0.247 113 V C 2.499 178.649 176.094 0.092 0.000 1.048 113 V CA 1.594 63.945 62.300 0.085 0.000 1.049 113 V CB -0.733 31.145 31.823 0.091 0.000 0.672 113 V HN 0.540 nan 8.190 nan 0.000 0.457 114 L N -0.018 121.255 121.223 0.083 0.000 2.083 114 L HA -0.211 4.127 4.340 -0.002 0.000 0.209 114 L C 2.597 179.516 176.870 0.082 0.000 1.083 114 L CA 1.842 56.732 54.840 0.083 0.000 0.752 114 L CB -0.567 41.549 42.059 0.094 0.000 0.899 114 L HN 0.318 nan 8.230 nan 0.000 0.433 115 K N 0.751 121.203 120.400 0.087 0.000 2.032 115 K HA -0.246 4.072 4.320 -0.002 0.000 0.209 115 K C 2.175 178.812 176.600 0.061 0.000 1.048 115 K CA 1.731 58.060 56.287 0.070 0.000 0.927 115 K CB -0.160 32.380 32.500 0.065 0.000 0.712 115 K HN 0.239 nan 8.250 nan 0.000 0.441 116 I N 0.806 121.416 120.570 0.066 0.000 2.252 116 I HA -0.247 3.922 4.170 -0.002 0.000 0.245 116 I C 1.924 178.080 176.117 0.066 0.000 1.102 116 I CA 1.165 62.502 61.300 0.062 0.000 1.385 116 I CB 0.044 38.086 38.000 0.069 0.000 1.064 116 I HN 0.228 nan 8.210 nan 0.000 0.414 117 I N 0.741 121.360 120.570 0.083 0.000 2.226 117 I HA -0.294 3.875 4.170 -0.002 0.000 0.245 117 I C 2.000 178.143 176.117 0.044 0.000 1.100 117 I CA 1.196 62.547 61.300 0.085 0.000 1.374 117 I CB -0.665 37.394 38.000 0.099 0.000 1.057 117 I HN 0.239 nan 8.210 nan 0.000 0.413 118 D N 0.760 121.185 120.400 0.041 0.000 2.116 118 D HA -0.251 4.388 4.640 -0.002 0.000 0.193 118 D C 2.014 178.337 176.300 0.039 0.000 0.998 118 D CA 1.345 55.365 54.000 0.033 0.000 0.836 118 D CB -0.281 40.544 40.800 0.042 0.000 0.951 118 D HN 0.408 nan 8.370 nan 0.000 0.449 119 E N -0.049 120.175 120.200 0.041 0.000 2.085 119 E HA -0.189 4.160 4.350 -0.002 0.000 0.194 119 E C 2.181 178.799 176.600 0.032 0.000 0.994 119 E CA 0.525 56.949 56.400 0.039 0.000 0.801 119 E CB -0.116 29.604 29.700 0.034 0.000 0.743 119 E HN 0.105 nan 8.360 nan 0.000 0.453 120 L N 1.487 122.721 121.223 0.017 0.000 2.012 120 L HA -0.222 4.116 4.340 -0.002 0.000 0.210 120 L C 1.917 178.796 176.870 0.015 0.000 1.073 120 L CA 2.026 56.862 54.840 -0.008 0.000 0.748 120 L CB -0.354 41.690 42.059 -0.025 0.000 0.891 120 L HN 0.126 nan 8.230 nan 0.000 0.431 121 E N -0.702 119.512 120.200 0.024 0.000 2.072 121 E HA -0.153 4.195 4.350 -0.002 0.000 0.190 121 E C 2.095 178.780 176.600 0.141 0.000 0.982 121 E CA 1.184 57.620 56.400 0.061 0.000 0.803 121 E CB -0.002 29.652 29.700 -0.078 0.000 0.755 121 E HN 0.446 nan 8.360 nan 0.000 0.453 122 I N 1.081 121.712 120.570 0.103 0.000 2.429 122 I HA -0.102 4.067 4.170 -0.002 0.000 0.247 122 I C 2.000 178.174 176.117 0.095 0.000 1.099 122 I CA 1.259 62.627 61.300 0.113 0.000 1.422 122 I CB -0.692 37.363 38.000 0.091 0.000 1.112 122 I HN -0.013 nan 8.210 nan 0.000 0.430 123 K N 0.272 120.719 120.400 0.079 0.000 2.063 123 K HA 0.029 4.347 4.320 -0.002 0.000 0.204 123 K C 2.061 178.717 176.600 0.093 0.000 1.039 123 K CA 1.365 57.700 56.287 0.081 0.000 0.957 123 K CB -0.328 32.218 32.500 0.078 0.000 0.764 123 K HN 0.140 nan 8.250 nan 0.000 0.447 124 T N 2.249 116.854 114.554 0.084 0.000 2.746 124 T HA -0.069 4.279 4.350 -0.002 0.000 0.267 124 T C 1.809 176.564 174.700 0.091 0.000 1.039 124 T CA 1.120 63.280 62.100 0.101 0.000 1.142 124 T CB -0.106 68.769 68.868 0.012 0.000 0.866 124 T HN 0.071 nan 8.240 nan 0.000 0.444 125 L N 0.273 121.529 121.223 0.056 0.000 2.509 125 L HA 0.286 4.624 4.340 -0.002 0.000 0.222 125 L C 1.714 178.584 176.870 0.000 0.000 1.123 125 L CA 0.143 54.995 54.840 0.022 0.000 0.856 125 L CB -0.575 41.505 42.059 0.035 0.000 0.985 125 L HN 0.458 nan 8.230 nan 0.000 0.456 126 G N 1.054 109.883 108.800 0.048 0.000 2.338 126 G HA2 -0.314 3.644 3.960 -0.002 0.000 0.296 126 G HA3 -0.314 3.644 3.960 -0.002 0.000 0.296 126 G C 0.918 175.841 174.900 0.039 0.000 1.040 126 G CA 0.632 45.765 45.100 0.055 0.000 1.004 126 G HN 0.513 nan 8.290 nan 0.000 0.509 127 S N -1.265 114.483 115.700 0.081 0.000 2.501 127 S HA 0.402 4.870 4.470 -0.002 0.000 0.220 127 S C 1.563 176.313 174.600 0.249 0.000 0.997 127 S CA 0.778 59.024 58.200 0.078 0.000 0.919 127 S CB 0.528 63.810 63.200 0.136 0.000 0.778 127 S HN 1.562 nan 8.310 nan 0.000 0.523 128 G N 1.045 109.973 108.800 0.213 0.000 2.539 128 G HA2 0.318 4.276 3.960 -0.002 0.000 0.258 128 G HA3 0.318 4.276 3.960 -0.002 0.000 0.258 128 G C 0.339 175.337 174.900 0.164 0.000 1.202 128 G CA -0.354 44.849 45.100 0.171 0.000 0.851 128 G HN 0.371 nan 8.290 nan 0.000 0.556 129 E N -0.195 120.051 120.200 0.077 0.000 2.150 129 E HA -0.035 4.314 4.350 -0.002 0.000 0.193 129 E C 0.210 176.828 176.600 0.030 0.000 0.985 129 E CA 0.871 57.278 56.400 0.011 0.000 0.814 129 E CB 0.003 29.693 29.700 -0.017 0.000 0.752 129 E HN 0.389 nan 8.360 nan 0.000 0.466 130 K N 0.720 121.150 120.400 0.049 0.000 2.513 130 K HA 0.188 4.507 4.320 -0.002 0.000 0.251 130 K C -1.029 175.605 176.600 0.057 0.000 0.939 130 K CA -0.478 55.837 56.287 0.046 0.000 0.793 130 K CB 2.070 34.588 32.500 0.030 0.000 1.241 130 K HN 0.027 nan 8.250 nan 0.000 0.431 131 S N 0.686 116.420 115.700 0.058 0.000 2.580 131 S HA 0.400 4.868 4.470 -0.002 0.000 0.274 131 S C 0.686 175.312 174.600 0.043 0.000 1.329 131 S CA -0.601 57.633 58.200 0.056 0.000 1.036 131 S CB 1.187 64.420 63.200 0.056 0.000 0.919 131 S HN 0.691 nan 8.310 nan 0.000 0.515 132 G N 0.824 109.649 108.800 0.042 0.000 2.516 132 G HA2 0.317 4.275 3.960 -0.002 0.000 0.276 132 G HA3 0.317 4.275 3.960 -0.002 0.000 0.276 132 G C 1.047 175.964 174.900 0.028 0.000 1.390 132 G CA -0.211 44.910 45.100 0.033 0.000 1.050 132 G HN 1.203 nan 8.290 nan 0.000 0.519 133 S N -1.687 114.027 115.700 0.023 0.000 2.507 133 S HA 0.024 4.493 4.470 -0.002 0.000 0.235 133 S C 2.023 176.634 174.600 0.019 0.000 0.988 133 S CA 0.992 59.203 58.200 0.019 0.000 0.944 133 S CB -0.038 63.172 63.200 0.016 0.000 0.762 133 S HN 0.857 nan 8.310 nan 0.000 0.526 134 G N 0.669 109.483 108.800 0.023 0.000 2.920 134 G HA2 0.468 4.427 3.960 -0.002 0.000 0.208 134 G HA3 0.468 4.427 3.960 -0.002 0.000 0.208 134 G C 0.909 175.823 174.900 0.023 0.000 1.159 134 G CA 0.050 45.164 45.100 0.023 0.000 0.784 134 G HN 1.097 nan 8.290 nan 0.000 0.535 135 G N -0.637 108.177 108.800 0.024 0.000 2.593 135 G HA2 0.306 4.264 3.960 -0.002 0.000 0.237 135 G HA3 0.306 4.264 3.960 -0.002 0.000 0.237 135 G C 0.050 174.968 174.900 0.029 0.000 1.312 135 G CA -0.137 44.976 45.100 0.022 0.000 0.896 135 G HN 1.457 nan 8.290 nan 0.000 0.574 136 A N 0.549 123.383 122.820 0.024 0.000 2.586 136 A HA 0.777 5.096 4.320 -0.002 0.000 0.320 136 A C -0.598 176.991 177.584 0.009 0.000 1.281 136 A CA -0.016 52.039 52.037 0.029 0.000 0.775 136 A CB 1.285 20.307 19.000 0.037 0.000 1.122 136 A HN 0.767 nan 8.150 nan 0.000 0.470 137 P HA -0.003 nan 4.420 nan 0.000 0.233 137 P C 0.691 177.941 177.300 -0.083 0.000 1.167 137 P CA 0.791 63.879 63.100 -0.020 0.000 0.770 137 P CB 0.118 31.833 31.700 0.025 0.000 0.837 138 T N 1.158 115.695 114.554 -0.027 0.000 2.897 138 T HA 0.238 4.587 4.350 -0.002 0.000 0.294 138 T C -1.590 173.060 174.700 -0.084 0.000 1.004 138 T CA -1.591 60.480 62.100 -0.048 0.000 1.106 138 T CB 0.867 69.788 68.868 0.089 0.000 0.949 138 T HN -0.145 nan 8.240 nan 0.000 0.520 139 P HA 0.188 nan 4.420 nan 0.000 0.218 139 P C 0.057 177.290 177.300 -0.112 0.000 1.148 139 P CA 0.804 63.819 63.100 -0.142 0.000 0.822 139 P CB 0.220 31.815 31.700 -0.174 0.000 0.784 140 I N -2.359 118.182 120.570 -0.048 0.000 2.743 140 I HA 0.476 4.645 4.170 -0.002 0.000 0.292 140 I C -0.151 176.036 176.117 0.116 0.000 1.343 140 I CA -1.004 60.305 61.300 0.016 0.000 1.038 140 I CB 1.985 39.972 38.000 -0.023 0.000 1.311 140 I HN -0.120 nan 8.210 nan 0.000 0.426 141 G N 3.934 112.804 108.800 0.117 0.000 2.583 141 G HA2 0.323 4.282 3.960 -0.002 0.000 0.280 141 G HA3 0.323 4.282 3.960 -0.002 0.000 0.280 141 G C 0.444 175.340 174.900 -0.008 0.000 1.376 141 G CA -0.459 44.684 45.100 0.071 0.000 1.043 141 G HN 0.669 nan 8.290 nan 0.000 0.538 142 M N -0.766 118.666 119.600 -0.279 0.000 2.089 142 M HA -0.099 4.380 4.480 -0.002 0.000 0.257 142 M C 1.101 177.101 176.300 -0.500 0.000 1.071 142 M CA 1.659 56.606 55.300 -0.588 0.000 1.096 142 M CB -0.598 31.313 32.600 -1.148 0.000 1.330 142 M HN 0.466 nan 8.290 nan 0.000 0.403 143 Y N -0.628 119.707 120.300 0.060 0.000 2.933 143 Y HA 0.512 5.061 4.550 -0.002 0.000 0.380 143 Y C 1.527 177.496 175.900 0.115 0.000 1.056 143 Y CA -0.270 57.866 58.100 0.059 0.000 1.704 143 Y CB -1.117 37.363 38.460 0.033 0.000 1.558 143 Y HN 0.283 nan 8.280 nan 0.000 0.501 144 A N 0.137 123.080 122.820 0.205 0.000 1.929 144 A HA -0.112 4.207 4.320 -0.002 0.000 0.216 144 A C 2.020 179.749 177.584 0.243 0.000 1.176 144 A CA 1.018 53.222 52.037 0.278 0.000 0.628 144 A CB -0.324 18.853 19.000 0.294 0.000 0.816 144 A HN 0.516 nan 8.150 nan 0.000 0.444 145 L N 0.144 121.474 121.223 0.178 0.000 2.017 145 L HA -0.104 4.235 4.340 -0.002 0.000 0.208 145 L C 2.432 179.377 176.870 0.125 0.000 1.073 145 L CA 2.397 57.322 54.840 0.141 0.000 0.745 145 L CB -0.937 41.190 42.059 0.114 0.000 0.894 145 L HN 0.508 nan 8.230 nan 0.000 0.432 146 R N -0.304 120.272 120.500 0.127 0.000 2.081 146 R HA -0.164 4.175 4.340 -0.002 0.000 0.235 146 R C 2.120 178.462 176.300 0.069 0.000 1.131 146 R CA 1.691 57.842 56.100 0.085 0.000 0.960 146 R CB -0.214 30.139 30.300 0.088 0.000 0.856 146 R HN 0.513 nan 8.270 nan 0.000 0.436 147 E N -0.757 119.527 120.200 0.140 0.000 2.038 147 E HA -0.282 4.067 4.350 -0.002 0.000 0.195 147 E C 1.784 178.373 176.600 -0.019 0.000 1.000 147 E CA 1.706 58.210 56.400 0.174 0.000 0.803 147 E CB -0.394 29.539 29.700 0.388 0.000 0.750 147 E HN 0.418 nan 8.360 nan 0.000 0.448 148 Y N 1.689 121.720 120.300 -0.448 0.000 2.114 148 Y HA -0.221 4.328 4.550 -0.001 0.000 0.284 148 Y C 2.036 177.666 175.900 -0.450 0.000 1.143 148 Y CA 1.499 58.983 58.100 -1.028 0.000 1.135 148 Y CB -0.398 37.479 38.460 -0.971 0.000 0.980 148 Y HN -0.069 nan 8.280 nan 0.000 0.499 149 L N -0.786 120.233 121.223 -0.338 0.000 2.042 149 L HA -0.255 4.084 4.340 -0.002 0.000 0.210 149 L C 2.835 179.562 176.870 -0.240 0.000 1.076 149 L CA 1.765 56.417 54.840 -0.312 0.000 0.749 149 L CB -1.034 40.959 42.059 -0.111 0.000 0.893 149 L HN 0.261 nan 8.230 nan 0.000 0.432 150 S N -0.402 115.212 115.700 -0.144 0.000 2.368 150 S HA -0.179 4.290 4.470 -0.002 0.000 0.225 150 S C 2.104 176.647 174.600 -0.095 0.000 1.030 150 S CA 1.267 59.415 58.200 -0.087 0.000 0.999 150 S CB -0.090 63.094 63.200 -0.028 0.000 0.844 150 S HN 0.439 nan 8.310 nan 0.000 0.459 151 A N 1.395 124.144 122.820 -0.118 0.000 1.873 151 A HA 0.006 4.324 4.320 -0.002 0.000 0.215 151 A C 2.264 179.768 177.584 -0.134 0.000 1.186 151 A CA 1.338 53.334 52.037 -0.069 0.000 0.616 151 A CB -0.645 18.372 19.000 0.030 0.000 0.823 151 A HN 0.559 nan 8.150 nan 0.000 0.442 152 R N -0.738 119.584 120.500 -0.298 0.000 2.075 152 R HA -0.088 4.250 4.340 -0.002 0.000 0.232 152 R C 2.608 178.803 176.300 -0.175 0.000 1.126 152 R CA 1.406 57.332 56.100 -0.291 0.000 0.963 152 R CB -0.320 29.642 30.300 -0.562 0.000 0.858 152 R HN 0.535 nan 8.270 nan 0.000 0.435 153 S N -0.417 115.180 115.700 -0.171 0.000 2.359 153 S HA -0.173 4.295 4.470 -0.002 0.000 0.223 153 S C 1.737 176.296 174.600 -0.067 0.000 1.039 153 S CA 2.149 60.286 58.200 -0.105 0.000 1.042 153 S CB -0.344 62.801 63.200 -0.092 0.000 0.915 153 S HN 0.442 nan 8.310 nan 0.000 0.439 154 T N 1.619 116.138 114.554 -0.059 0.000 2.665 154 T HA -0.115 4.233 4.350 -0.002 0.000 0.268 154 T C 1.825 176.509 174.700 -0.026 0.000 1.035 154 T CA 1.748 63.827 62.100 -0.034 0.000 1.151 154 T CB -0.612 68.242 68.868 -0.023 0.000 0.862 154 T HN 0.291 nan 8.240 nan 0.000 0.438 155 V N 1.209 121.106 119.914 -0.029 0.000 2.358 155 V HA -0.142 3.976 4.120 -0.002 0.000 0.246 155 V C 2.467 178.554 176.094 -0.013 0.000 1.047 155 V CA 1.604 63.895 62.300 -0.014 0.000 1.035 155 V CB -0.636 31.183 31.823 -0.007 0.000 0.658 155 V HN 0.527 nan 8.190 nan 0.000 0.452 156 E N 0.002 120.186 120.200 -0.027 0.000 2.070 156 E HA -0.278 4.071 4.350 -0.002 0.000 0.197 156 E C 2.039 178.629 176.600 -0.016 0.000 1.004 156 E CA 1.676 58.063 56.400 -0.021 0.000 0.805 156 E CB -0.229 29.448 29.700 -0.038 0.000 0.744 156 E HN 0.533 nan 8.360 nan 0.000 0.451 157 D N 0.317 120.704 120.400 -0.021 0.000 2.123 157 D HA -0.133 4.506 4.640 -0.002 0.000 0.196 157 D C 1.741 178.035 176.300 -0.010 0.000 0.992 157 D CA 1.098 55.088 54.000 -0.016 0.000 0.833 157 D CB -0.003 40.786 40.800 -0.018 0.000 0.954 157 D HN 0.084 nan 8.370 nan 0.000 0.455 158 K N -0.118 120.278 120.400 -0.008 0.000 2.097 158 K HA -0.004 4.315 4.320 -0.002 0.000 0.205 158 K C 2.289 178.889 176.600 0.000 0.000 1.050 158 K CA 0.415 56.700 56.287 -0.003 0.000 0.938 158 K CB 0.000 32.499 32.500 -0.002 0.000 0.718 158 K HN 0.159 nan 8.250 nan 0.000 0.442 159 L N 0.663 121.887 121.223 0.002 0.000 2.109 159 L HA -0.136 4.202 4.340 -0.002 0.000 0.207 159 L C 2.163 179.035 176.870 0.003 0.000 1.086 159 L CA 0.943 55.788 54.840 0.007 0.000 0.760 159 L CB -0.182 41.886 42.059 0.015 0.000 0.910 159 L HN 0.155 nan 8.230 nan 0.000 0.437 160 L N -1.035 120.187 121.223 -0.001 0.000 2.209 160 L HA 0.179 4.518 4.340 -0.002 0.000 0.207 160 L C 1.224 178.092 176.870 -0.004 0.000 1.094 160 L CA 0.464 55.301 54.840 -0.004 0.000 0.790 160 L CB -0.638 41.416 42.059 -0.008 0.000 0.932 160 L HN 0.397 nan 8.230 nan 0.000 0.447 173 G N -0.213 108.587 108.800 0.000 0.000 2.491 173 G HA2 0.486 4.445 3.960 -0.002 0.000 0.242 173 G HA3 0.486 4.445 3.960 -0.002 0.000 0.242 173 G C 0.729 175.630 174.900 0.003 0.000 1.266 173 G CA 0.843 45.943 45.100 0.001 0.000 0.844 173 G HN 1.442 nan 8.290 nan 0.000 0.571 174 S N 0.363 116.066 115.700 0.004 0.000 2.549 174 S HA 0.048 4.517 4.470 -0.002 0.000 0.286 174 S C 1.046 175.650 174.600 0.007 0.000 1.314 174 S CA -0.236 57.967 58.200 0.005 0.000 1.062 174 S CB 0.751 63.954 63.200 0.005 0.000 0.865 174 S HN 0.531 nan 8.310 nan 0.000 0.498 175 Q N 2.571 122.375 119.800 0.006 0.000 2.320 175 Q HA 0.137 4.476 4.340 -0.002 0.000 0.201 175 Q C 0.522 176.526 176.000 0.007 0.000 0.910 175 Q CA 0.047 55.854 55.803 0.007 0.000 0.946 175 Q CB -0.006 28.735 28.738 0.005 0.000 1.062 175 Q HN 0.660 nan 8.270 nan 0.000 0.503 176 S N 3.197 118.901 115.700 0.007 0.000 2.515 176 S HA 0.070 4.539 4.470 -0.002 0.000 0.285 176 S C -1.236 173.370 174.600 0.009 0.000 1.265 176 S CA -1.087 57.117 58.200 0.007 0.000 1.079 176 S CB 0.771 63.974 63.200 0.006 0.000 0.877 176 S HN 0.058 nan 8.310 nan 0.000 0.493 177 P HA -0.025 nan 4.420 nan 0.000 0.217 177 P C 1.234 178.537 177.300 0.006 0.000 1.151 177 P CA 0.918 64.023 63.100 0.009 0.000 0.828 177 P CB -0.067 31.637 31.700 0.006 0.000 0.788 178 S N -0.103 115.598 115.700 0.003 0.000 2.428 178 S HA -0.060 4.409 4.470 -0.002 0.000 0.230 178 S C 1.849 176.449 174.600 0.000 0.000 1.014 178 S CA 0.459 58.658 58.200 -0.001 0.000 0.957 178 S CB -0.988 62.211 63.200 -0.002 0.000 0.784 178 S HN 0.049 nan 8.310 nan 0.000 0.499 179 L N 1.555 122.781 121.223 0.005 0.000 2.046 179 L HA 0.017 4.355 4.340 -0.002 0.000 0.208 179 L C 1.995 178.874 176.870 0.014 0.000 1.077 179 L CA 1.348 56.193 54.840 0.009 0.000 0.747 179 L CB -0.607 41.458 42.059 0.010 0.000 0.896 179 L HN 0.245 nan 8.230 nan 0.000 0.432 180 L N -0.852 120.383 121.223 0.020 0.000 2.017 180 L HA -0.173 4.165 4.340 -0.002 0.000 0.208 180 L C 2.277 179.156 176.870 0.016 0.000 1.073 180 L CA 1.821 56.684 54.840 0.039 0.000 0.745 180 L CB -0.612 41.475 42.059 0.047 0.000 0.894 180 L HN 0.277 nan 8.230 nan 0.000 0.432 181 L N -0.743 120.473 121.223 -0.012 0.000 2.141 181 L HA -0.189 4.150 4.340 -0.002 0.000 0.209 181 L C 2.512 179.336 176.870 -0.076 0.000 1.094 181 L CA 1.319 56.124 54.840 -0.058 0.000 0.763 181 L CB -0.543 41.492 42.059 -0.041 0.000 0.908 181 L HN 0.433 nan 8.230 nan 0.000 0.437 182 E N 0.439 120.619 120.200 -0.033 0.000 2.153 182 E HA -0.259 4.089 4.350 -0.002 0.000 0.194 182 E C 2.200 178.789 176.600 -0.018 0.000 0.988 182 E CA 0.833 57.222 56.400 -0.019 0.000 0.811 182 E CB 0.082 29.783 29.700 0.002 0.000 0.746 182 E HN 0.309 nan 8.360 nan 0.000 0.466 183 L N 1.326 122.541 121.223 -0.014 0.000 2.017 183 L HA -0.165 4.173 4.340 -0.002 0.000 0.208 183 L C 2.521 179.352 176.870 -0.065 0.000 1.073 183 L CA 1.837 56.692 54.840 0.025 0.000 0.745 183 L CB -0.412 41.720 42.059 0.121 0.000 0.894 183 L HN -0.007 nan 8.230 nan 0.000 0.432 184 R N -1.248 119.020 120.500 -0.386 0.000 2.096 184 R HA -0.217 4.122 4.340 -0.002 0.000 0.235 184 R C 2.330 178.444 176.300 -0.310 0.000 1.127 184 R CA 1.559 57.147 56.100 -0.853 0.000 0.968 184 R CB -0.170 29.464 30.300 -1.110 0.000 0.861 184 R HN 0.401 nan 8.270 nan 0.000 0.440 185 Q N 0.592 120.300 119.800 -0.153 0.000 2.123 185 Q HA -0.028 4.311 4.340 -0.002 0.000 0.199 185 Q C 1.855 177.895 176.000 0.068 0.000 0.966 185 Q CA 1.446 57.224 55.803 -0.043 0.000 0.845 185 Q CB -0.059 28.663 28.738 -0.026 0.000 0.907 185 Q HN 0.432 nan 8.270 nan 0.000 0.439 186 I N 0.469 121.110 120.570 0.119 0.000 2.179 186 I HA -0.298 3.871 4.170 -0.002 0.000 0.242 186 I C 1.519 177.899 176.117 0.438 0.000 1.088 186 I CA 1.404 62.886 61.300 0.303 0.000 1.357 186 I CB -0.290 37.842 38.000 0.220 0.000 1.051 186 I HN 0.185 nan 8.210 nan 0.000 0.409 187 D N 1.041 121.629 120.400 0.312 0.000 2.104 187 D HA -0.191 4.447 4.640 -0.002 0.000 0.194 187 D C 2.239 178.674 176.300 0.226 0.000 0.994 187 D CA 1.751 55.949 54.000 0.331 0.000 0.830 187 D CB -0.335 40.638 40.800 0.289 0.000 0.959 187 D HN 0.372 nan 8.370 nan 0.000 0.452 188 A N 0.945 123.843 122.820 0.130 0.000 1.877 188 A HA -0.188 4.130 4.320 -0.002 0.000 0.216 188 A C 1.859 179.587 177.584 0.239 0.000 1.186 188 A CA 1.837 53.957 52.037 0.137 0.000 0.620 188 A CB -0.502 18.494 19.000 -0.006 0.000 0.822 188 A HN 0.032 nan 8.150 nan 0.000 0.443 189 D N -1.152 119.345 120.400 0.161 0.000 2.178 189 D HA -0.062 4.576 4.640 -0.002 0.000 0.202 189 D C 1.471 177.732 176.300 -0.064 0.000 0.974 189 D CA 0.886 54.907 54.000 0.035 0.000 0.841 189 D CB -0.337 40.446 40.800 -0.028 0.000 0.953 189 D HN 0.474 nan 8.370 nan 0.000 0.478 190 F N 0.135 120.113 119.950 0.046 0.000 2.259 190 F HA -0.069 4.457 4.527 -0.002 0.000 0.298 190 F C 2.334 178.083 175.800 -0.085 0.000 1.088 190 F CA 0.642 58.632 58.000 -0.017 0.000 1.358 190 F CB -0.119 38.871 39.000 -0.017 0.000 1.040 190 F HN -0.079 nan 8.300 nan 0.000 0.505 191 M N -0.888 118.773 119.600 0.101 0.000 2.156 191 M HA -0.110 4.369 4.480 -0.002 0.000 0.264 191 M C 2.324 178.571 176.300 -0.088 0.000 1.067 191 M CA 1.130 56.445 55.300 0.026 0.000 1.131 191 M CB -1.307 31.362 32.600 0.116 0.000 1.368 191 M HN 0.227 nan 8.290 nan 0.000 0.416 192 L N 1.077 122.221 121.223 -0.130 0.000 2.012 192 L HA -0.188 4.150 4.340 -0.002 0.000 0.210 192 L C 2.236 178.966 176.870 -0.232 0.000 1.073 192 L CA 2.008 56.671 54.840 -0.296 0.000 0.748 192 L CB -0.701 41.193 42.059 -0.275 0.000 0.891 192 L HN 0.202 nan 8.230 nan 0.000 0.431 193 K N -1.141 119.128 120.400 -0.219 0.000 2.097 193 K HA -0.123 4.195 4.320 -0.002 0.000 0.206 193 K C 1.945 178.387 176.600 -0.263 0.000 1.049 193 K CA 1.529 57.670 56.287 -0.243 0.000 0.933 193 K CB -0.331 31.981 32.500 -0.312 0.000 0.717 193 K HN 0.285 nan 8.250 nan 0.000 0.442 194 V N 1.905 121.658 119.914 -0.268 0.000 2.343 194 V HA -0.257 3.862 4.120 -0.002 0.000 0.247 194 V C 1.977 177.871 176.094 -0.333 0.000 1.051 194 V CA 1.810 63.869 62.300 -0.402 0.000 1.036 194 V CB -0.457 31.180 31.823 -0.309 0.000 0.654 194 V HN 0.347 nan 8.190 nan 0.000 0.451 195 E N 0.103 120.165 120.200 -0.230 0.000 2.058 195 E HA -0.206 4.142 4.350 -0.002 0.000 0.194 195 E C 2.224 178.729 176.600 -0.160 0.000 0.997 195 E CA 1.428 57.719 56.400 -0.181 0.000 0.801 195 E CB -0.238 29.353 29.700 -0.182 0.000 0.746 195 E HN 0.516 nan 8.360 nan 0.000 0.450 196 L N 0.524 121.644 121.223 -0.172 0.000 2.027 196 L HA -0.133 4.206 4.340 -0.002 0.000 0.206 196 L C 2.647 179.455 176.870 -0.102 0.000 1.074 196 L CA 0.987 55.747 54.840 -0.134 0.000 0.745 196 L CB -0.530 41.436 42.059 -0.154 0.000 0.898 196 L HN 0.129 nan 8.230 nan 0.000 0.433 197 A N 0.482 123.209 122.820 -0.156 0.000 1.902 197 A HA -0.219 4.100 4.320 -0.002 0.000 0.217 197 A C 2.465 180.037 177.584 -0.020 0.000 1.181 197 A CA 2.327 54.311 52.037 -0.088 0.000 0.623 197 A CB -1.057 17.828 19.000 -0.191 0.000 0.818 197 A HN 0.547 nan 8.150 nan 0.000 0.443 198 T N -3.358 111.120 114.554 -0.127 0.000 2.746 198 T HA -0.183 4.165 4.350 -0.002 0.000 0.267 198 T C 1.911 176.617 174.700 0.010 0.000 1.039 198 T CA 2.195 64.289 62.100 -0.010 0.000 1.142 198 T CB -1.085 67.756 68.868 -0.045 0.000 0.866 198 T HN 0.389 nan 8.240 nan 0.000 0.444 199 T N 0.344 114.895 114.554 -0.006 0.000 2.821 199 T HA -0.177 4.172 4.350 -0.002 0.000 0.267 199 T C 1.917 176.646 174.700 0.047 0.000 1.046 199 T CA 1.682 63.788 62.100 0.009 0.000 1.139 199 T CB -0.618 68.247 68.868 -0.004 0.000 0.871 199 T HN 0.673 nan 8.240 nan 0.000 0.454 200 H N 0.066 119.113 119.070 -0.039 0.000 2.357 200 H HA 0.089 4.643 4.556 -0.003 0.000 0.301 200 H C 1.961 177.274 175.328 -0.024 0.000 1.082 200 H CA 1.549 57.580 56.048 -0.029 0.000 1.342 200 H CB -0.519 29.227 29.762 -0.028 0.000 1.389 200 H HN 0.301 nan 8.280 nan 0.000 0.511 201 L N -0.155 121.083 121.223 0.026 0.000 2.046 201 L HA -0.136 4.203 4.340 -0.002 0.000 0.208 201 L C 2.274 179.073 176.870 -0.117 0.000 1.077 201 L CA 1.879 56.686 54.840 -0.056 0.000 0.747 201 L CB -0.965 41.115 42.059 0.036 0.000 0.896 201 L HN 0.197 nan 8.230 nan 0.000 0.432 202 S N -1.075 114.583 115.700 -0.071 0.000 2.370 202 S HA -0.198 4.271 4.470 -0.002 0.000 0.226 202 S C 1.797 176.346 174.600 -0.085 0.000 1.033 202 S CA 1.722 59.875 58.200 -0.078 0.000 1.011 202 S CB -0.628 62.548 63.200 -0.041 0.000 0.852 202 S HN 0.604 nan 8.310 nan 0.000 0.457 203 T N 2.067 116.569 114.554 -0.088 0.000 2.684 203 T HA -0.127 4.222 4.350 -0.002 0.000 0.267 203 T C 1.854 176.486 174.700 -0.113 0.000 1.036 203 T CA 1.710 63.757 62.100 -0.090 0.000 1.148 203 T CB -0.335 68.474 68.868 -0.098 0.000 0.863 203 T HN 0.289 nan 8.240 nan 0.000 0.436 204 M N 1.159 120.652 119.600 -0.180 0.000 2.132 204 M HA 0.011 4.490 4.480 -0.002 0.000 0.263 204 M C 2.100 178.323 176.300 -0.127 0.000 1.065 204 M CA 1.245 56.448 55.300 -0.162 0.000 1.122 204 M CB -0.692 31.781 32.600 -0.213 0.000 1.365 204 M HN 0.052 nan 8.290 nan 0.000 0.411 205 V N 0.604 120.406 119.914 -0.188 0.000 2.287 205 V HA -0.305 3.814 4.120 -0.002 0.000 0.248 205 V C 2.448 178.525 176.094 -0.028 0.000 1.053 205 V CA 2.216 64.385 62.300 -0.218 0.000 1.027 205 V CB -0.783 30.816 31.823 -0.374 0.000 0.646 205 V HN 0.486 nan 8.190 nan 0.000 0.447 206 R N 0.044 120.530 120.500 -0.024 0.000 2.081 206 R HA -0.141 4.197 4.340 -0.002 0.000 0.235 206 R C 2.439 178.771 176.300 0.053 0.000 1.131 206 R CA 1.489 57.605 56.100 0.027 0.000 0.960 206 R CB -0.652 29.653 30.300 0.009 0.000 0.856 206 R HN 0.546 nan 8.270 nan 0.000 0.436 207 A N 0.707 123.545 122.820 0.029 0.000 1.902 207 A HA -0.121 4.197 4.320 -0.002 0.000 0.217 207 A C 2.356 179.996 177.584 0.094 0.000 1.181 207 A CA 1.473 53.538 52.037 0.046 0.000 0.623 207 A CB -0.462 18.547 19.000 0.015 0.000 0.818 207 A HN 0.125 nan 8.150 nan 0.000 0.443 208 V N 0.068 120.055 119.914 0.122 0.000 2.379 208 V HA -0.231 3.888 4.120 -0.002 0.000 0.245 208 V C 2.390 178.642 176.094 0.263 0.000 1.044 208 V CA 1.790 64.216 62.300 0.211 0.000 1.036 208 V CB -0.719 31.284 31.823 0.299 0.000 0.664 208 V HN 0.562 nan 8.190 nan 0.000 0.453 209 I N 0.871 121.593 120.570 0.253 0.000 2.118 209 I HA -0.319 3.850 4.170 -0.002 0.000 0.241 209 I C 2.460 178.711 176.117 0.224 0.000 1.070 209 I CA 2.358 63.798 61.300 0.233 0.000 1.327 209 I CB -0.582 37.529 38.000 0.186 0.000 1.034 209 I HN 0.413 nan 8.210 nan 0.000 0.405 210 N N 0.960 119.761 118.700 0.169 0.000 2.069 210 N HA -0.194 4.545 4.740 -0.002 0.000 0.191 210 N C 1.803 177.407 175.510 0.157 0.000 1.031 210 N CA 1.894 55.030 53.050 0.144 0.000 0.852 210 N CB -0.168 38.379 38.487 0.100 0.000 1.018 210 N HN 0.345 nan 8.380 nan 0.000 0.423 211 A N -0.867 122.047 122.820 0.158 0.000 1.902 211 A HA -0.146 4.172 4.320 -0.002 0.000 0.217 211 A C 2.212 179.900 177.584 0.174 0.000 1.181 211 A CA 1.388 53.509 52.037 0.140 0.000 0.623 211 A CB -1.229 17.850 19.000 0.131 0.000 0.818 211 A HN 0.612 nan 8.150 nan 0.000 0.443 212 Y N 0.378 120.756 120.300 0.130 0.000 2.163 212 Y HA -0.115 4.433 4.550 -0.002 0.000 0.288 212 Y C 1.946 177.981 175.900 0.226 0.000 1.136 212 Y CA 1.925 60.117 58.100 0.155 0.000 1.147 212 Y CB -0.213 38.322 38.460 0.125 0.000 0.987 212 Y HN 0.199 nan 8.280 nan 0.000 0.509 213 L N -0.399 121.042 121.223 0.362 0.000 2.201 213 L HA -0.188 4.151 4.340 -0.002 0.000 0.212 213 L C 2.180 179.214 176.870 0.274 0.000 1.105 213 L CA 0.809 55.859 54.840 0.351 0.000 0.775 213 L CB -0.413 41.835 42.059 0.315 0.000 0.913 213 L HN 0.309 nan 8.230 nan 0.000 0.440 214 L N -0.579 120.736 121.223 0.153 0.000 2.240 214 L HA -0.066 4.273 4.340 -0.002 0.000 0.211 214 L C 1.612 178.467 176.870 -0.025 0.000 1.106 214 L CA 0.748 55.629 54.840 0.069 0.000 0.793 214 L CB -0.228 41.860 42.059 0.049 0.000 0.927 214 L HN 0.359 nan 8.230 nan 0.000 0.446 215 N N -0.857 117.813 118.700 -0.050 0.000 2.184 215 N HA -0.041 4.698 4.740 -0.002 0.000 0.206 215 N C 1.552 176.911 175.510 -0.252 0.000 1.151 215 N CA 0.069 53.033 53.050 -0.143 0.000 0.878 215 N CB 0.289 38.728 38.487 -0.081 0.000 1.014 215 N HN 0.506 nan 8.380 nan 0.000 0.512 216 W N 2.360 123.434 121.300 -0.377 0.000 2.350 216 W HA -0.071 4.587 4.660 -0.003 0.000 0.289 216 W C 1.010 177.367 176.519 -0.271 0.000 1.215 216 W CA 0.462 57.497 57.345 -0.516 0.000 1.236 216 W CB -0.669 28.364 29.460 -0.712 0.000 1.130 216 W HN -0.069 nan 8.180 nan 0.000 0.541 217 K N 0.780 120.505 120.400 -1.127 0.000 2.057 217 K HA -0.152 4.167 4.320 -0.002 0.000 0.207 217 K C 2.206 178.553 176.600 -0.423 0.000 1.049 217 K CA 1.731 57.431 56.287 -0.977 0.000 0.931 217 K CB -0.199 31.694 32.500 -1.012 0.000 0.714 217 K HN -0.077 nan 8.250 nan 0.000 0.440 218 K N 0.882 121.086 120.400 -0.327 0.000 2.217 218 K HA -0.014 4.305 4.320 -0.002 0.000 0.202 218 K C 2.089 178.607 176.600 -0.136 0.000 1.051 218 K CA 0.743 56.913 56.287 -0.194 0.000 0.952 218 K CB -0.098 32.305 32.500 -0.162 0.000 0.736 218 K HN 0.187 nan 8.250 nan 0.000 0.453 219 L N 0.703 121.849 121.223 -0.128 0.000 2.083 219 L HA -0.169 4.169 4.340 -0.002 0.000 0.209 219 L C 2.167 179.024 176.870 -0.021 0.000 1.083 219 L CA 0.869 55.671 54.840 -0.064 0.000 0.752 219 L CB -0.376 41.654 42.059 -0.048 0.000 0.899 219 L HN 0.074 nan 8.230 nan 0.000 0.433 220 I N -1.302 119.265 120.570 -0.004 0.000 2.494 220 I HA -0.055 4.114 4.170 -0.002 0.000 0.250 220 I C 0.814 176.927 176.117 -0.006 0.000 1.112 220 I CA 0.968 62.291 61.300 0.039 0.000 1.438 220 I CB -0.449 37.626 38.000 0.125 0.000 1.111 220 I HN 0.289 nan 8.210 nan 0.000 0.431 221 Q N 1.647 121.414 119.800 -0.054 0.000 2.907 221 Q HA 0.264 4.602 4.340 -0.002 0.000 0.262 221 Q C -1.838 174.112 176.000 -0.083 0.000 0.997 221 Q CA -1.518 54.248 55.803 -0.062 0.000 0.797 221 Q CB 1.514 30.210 28.738 -0.070 0.000 1.228 221 Q HN 0.229 nan 8.270 nan 0.000 0.466 222 P HA -0.077 nan 4.420 nan 0.000 0.226 222 P C -0.076 177.181 177.300 -0.071 0.000 1.153 222 P CA 0.706 63.757 63.100 -0.081 0.000 0.777 222 P CB 0.722 32.374 31.700 -0.080 0.000 0.794 223 R N -0.262 120.201 120.500 -0.061 0.000 2.686 223 R HA 0.515 4.854 4.340 -0.002 0.000 0.286 223 R C -0.375 175.893 176.300 -0.053 0.000 0.969 223 R CA -0.418 55.649 56.100 -0.054 0.000 0.898 223 R CB 1.879 32.152 30.300 -0.045 0.000 1.183 223 R HN -0.067 nan 8.270 nan 0.000 0.456 224 T N -1.068 113.455 114.554 -0.051 0.000 2.840 224 T HA 0.488 4.837 4.350 -0.002 0.000 0.287 224 T C 0.338 175.011 174.700 -0.045 0.000 0.991 224 T CA -0.932 61.139 62.100 -0.049 0.000 0.964 224 T CB 1.848 70.684 68.868 -0.054 0.000 0.954 224 T HN 0.643 nan 8.240 nan 0.000 0.438 225 G N 0.947 109.718 108.800 -0.048 0.000 2.467 225 G HA2 0.484 4.442 3.960 -0.002 0.000 0.257 225 G HA3 0.484 4.442 3.960 -0.002 0.000 0.257 225 G C 0.310 175.164 174.900 -0.077 0.000 1.227 225 G CA -0.362 44.700 45.100 -0.062 0.000 0.835 225 G HN 1.611 nan 8.290 nan 0.000 0.556 226 S N -0.239 115.389 115.700 -0.119 0.000 2.814 226 S HA -0.035 4.434 4.470 -0.002 0.000 0.193 226 S C -0.451 173.968 174.600 -0.303 0.000 0.786 226 S CA -0.444 57.632 58.200 -0.207 0.000 0.913 226 S CB -0.317 62.887 63.200 0.007 0.000 1.543 226 S HN 0.532 nan 8.310 nan 0.000 0.552 227 D N 2.112 122.358 120.400 -0.258 0.000 2.736 227 D HA 0.081 4.720 4.640 -0.002 0.000 0.228 227 D C 1.214 177.406 176.300 -0.180 0.000 1.077 227 D CA 0.213 54.116 54.000 -0.163 0.000 1.096 227 D CB -0.148 40.590 40.800 -0.102 0.000 1.138 227 D HN 0.467 nan 8.370 nan 0.000 0.461 228 H N 1.019 120.083 119.070 -0.011 0.000 2.547 228 H HA -0.000 4.554 4.556 -0.002 0.000 0.272 228 H C 1.627 176.950 175.328 -0.008 0.000 0.989 228 H CA 0.541 56.584 56.048 -0.010 0.000 1.214 228 H CB 0.239 29.994 29.762 -0.010 0.000 1.389 228 H HN 0.498 nan 8.280 nan 0.000 0.577 229 M N 0.341 119.989 119.600 0.079 0.000 2.394 229 M HA -0.028 4.451 4.480 -0.002 0.000 0.264 229 M C 0.356 176.672 176.300 0.027 0.000 1.073 229 M CA 0.588 55.916 55.300 0.047 0.000 1.111 229 M CB 0.558 33.175 32.600 0.028 0.000 1.401 229 M HN -0.142 nan 8.290 nan 0.000 0.448 230 V N -0.209 119.714 119.914 0.016 0.000 2.732 230 V HA 0.511 4.629 4.120 -0.002 0.000 0.310 230 V C 0.014 176.114 176.094 0.010 0.000 1.053 230 V CA -0.536 61.768 62.300 0.007 0.000 0.957 230 V CB 1.729 33.549 31.823 -0.005 0.000 1.018 230 V HN 0.360 nan 8.190 nan 0.000 0.452 231 S N 0.000 115.705 115.700 0.008 0.000 2.498 231 S HA 0.000 4.468 4.470 -0.002 0.000 0.327 231 S CA 0.000 58.205 58.200 0.008 0.000 1.107 231 S CB 0.000 63.208 63.200 0.013 0.000 0.593 231 S HN 0.000 nan 8.310 nan 0.000 0.517