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 3jse_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 TGTDHMFS 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 0.000 176.603 176.600 0.005 0.000 0.988 4 K CA 0.000 56.290 56.287 0.004 0.000 0.838 4 K CB 0.000 32.502 32.500 0.004 0.000 1.064 5 R N 1.522 122.025 120.500 0.005 0.000 2.090 5 R HA -0.002 4.338 4.340 -0.000 0.000 0.228 5 R C 1.731 178.035 176.300 0.006 0.000 1.110 5 R CA 1.699 57.803 56.100 0.005 0.000 0.973 5 R CB -0.123 30.180 30.300 0.004 0.000 0.869 5 R HN 0.646 nan 8.270 nan 0.000 0.440 6 A N 1.295 124.118 122.820 0.005 0.000 1.898 6 A HA -0.086 4.234 4.320 -0.000 0.000 0.216 6 A C 2.384 179.973 177.584 0.009 0.000 1.181 6 A CA 1.549 53.589 52.037 0.006 0.000 0.620 6 A CB -0.771 18.231 19.000 0.003 0.000 0.819 6 A HN 0.371 nan 8.150 nan 0.000 0.442 7 A N -0.077 122.748 122.820 0.008 0.000 1.892 7 A HA -0.169 4.151 4.320 -0.000 0.000 0.218 7 A C 2.193 179.786 177.584 0.014 0.000 1.188 7 A CA 1.749 53.792 52.037 0.011 0.000 0.631 7 A CB -0.715 18.290 19.000 0.009 0.000 0.822 7 A HN 0.494 nan 8.150 nan 0.000 0.447 8 L N -0.688 120.544 121.223 0.014 0.000 2.046 8 L HA -0.188 4.152 4.340 -0.000 0.000 0.208 8 L C 2.532 179.415 176.870 0.021 0.000 1.077 8 L CA 1.366 56.216 54.840 0.017 0.000 0.747 8 L CB -0.449 41.619 42.059 0.014 0.000 0.896 8 L HN 0.412 nan 8.230 nan 0.000 0.432 9 I N -0.899 119.682 120.570 0.018 0.000 2.252 9 I HA -0.278 3.892 4.170 -0.000 0.000 0.245 9 I C 2.619 178.751 176.117 0.026 0.000 1.102 9 I CA 0.912 62.224 61.300 0.020 0.000 1.385 9 I CB -0.233 37.775 38.000 0.015 0.000 1.064 9 I HN 0.304 nan 8.210 nan 0.000 0.414 10 Q N 1.401 121.214 119.800 0.022 0.000 2.096 10 Q HA -0.193 4.147 4.340 -0.000 0.000 0.204 10 Q C 1.907 177.926 176.000 0.032 0.000 0.982 10 Q CA 1.779 57.596 55.803 0.024 0.000 0.850 10 Q CB -0.228 28.520 28.738 0.017 0.000 0.901 10 Q HN 0.412 nan 8.270 nan 0.000 0.422 11 N N -0.269 118.451 118.700 0.032 0.000 2.069 11 N HA -0.144 4.596 4.740 -0.000 0.000 0.191 11 N C 1.726 177.275 175.510 0.065 0.000 1.031 11 N CA 1.156 54.230 53.050 0.040 0.000 0.852 11 N CB -0.427 38.081 38.487 0.036 0.000 1.018 11 N HN 0.271 nan 8.380 nan 0.000 0.423 12 L N 0.825 122.088 121.223 0.068 0.000 2.013 12 L HA -0.172 4.168 4.340 -0.000 0.000 0.212 12 L C 2.445 179.394 176.870 0.131 0.000 1.073 12 L CA 1.415 56.312 54.840 0.096 0.000 0.753 12 L CB -0.225 41.865 42.059 0.053 0.000 0.890 12 L HN 0.193 nan 8.230 nan 0.000 0.432 13 R N -0.610 119.943 120.500 0.087 0.000 2.093 13 R HA -0.095 4.245 4.340 -0.000 0.000 0.224 13 R C 1.833 178.181 176.300 0.081 0.000 1.101 13 R CA 1.012 57.165 56.100 0.089 0.000 0.979 13 R CB -0.264 30.071 30.300 0.057 0.000 0.877 13 R HN 0.345 nan 8.270 nan 0.000 0.441 14 D N 0.386 120.820 120.400 0.057 0.000 2.182 14 D HA -0.101 4.539 4.640 -0.000 0.000 0.201 14 D C 1.732 178.042 176.300 0.016 0.000 0.986 14 D CA 1.317 55.337 54.000 0.032 0.000 0.847 14 D CB -0.038 40.774 40.800 0.020 0.000 0.942 14 D HN 0.058 nan 8.370 nan 0.000 0.467 15 S N -0.695 115.031 115.700 0.043 0.000 2.377 15 S HA -0.067 4.403 4.470 -0.000 0.000 0.223 15 S C 0.353 174.829 174.600 -0.207 0.000 1.030 15 S CA 0.470 58.641 58.200 -0.049 0.000 0.970 15 S CB -0.015 63.215 63.200 0.049 0.000 0.830 15 S HN 0.243 nan 8.310 nan 0.000 0.473 16 Y N 2.545 122.846 120.300 0.002 0.000 2.721 16 Y HA 0.381 4.931 4.550 -0.000 0.000 0.328 16 Y C 0.809 176.715 175.900 0.010 0.000 1.003 16 Y CA -1.062 57.038 58.100 0.000 0.000 1.275 16 Y CB 0.302 38.761 38.460 -0.001 0.000 1.097 16 Y HN 0.091 nan 8.280 nan 0.000 0.514 17 T N -2.717 111.884 114.554 0.078 0.000 2.880 17 T HA 0.179 4.529 4.350 -0.000 0.000 0.279 17 T C 1.135 175.885 174.700 0.083 0.000 0.990 17 T CA -0.642 61.500 62.100 0.071 0.000 0.938 17 T CB 1.396 70.281 68.868 0.029 0.000 1.206 17 T HN 0.479 nan 8.240 nan 0.000 0.573 18 E N 0.215 120.466 120.200 0.084 0.000 2.204 18 E HA -0.117 4.233 4.350 -0.000 0.000 0.194 18 E C 1.990 178.631 176.600 0.068 0.000 0.989 18 E CA 1.745 58.208 56.400 0.105 0.000 0.824 18 E CB -0.666 29.090 29.700 0.094 0.000 0.756 18 E HN 0.881 nan 8.360 nan 0.000 0.477 19 T N -1.605 112.968 114.554 0.032 0.000 2.995 19 T HA 0.013 4.363 4.350 -0.000 0.000 0.269 19 T C 2.105 176.820 174.700 0.024 0.000 1.091 19 T CA 0.946 63.078 62.100 0.054 0.000 1.128 19 T CB -0.062 68.821 68.868 0.025 0.000 0.891 19 T HN -0.058 nan 8.240 nan 0.000 0.492 20 S N 2.542 118.238 115.700 -0.006 0.000 2.356 20 S HA -0.126 4.344 4.470 -0.000 0.000 0.223 20 S C 2.546 177.094 174.600 -0.086 0.000 1.032 20 S CA 1.532 59.701 58.200 -0.052 0.000 1.005 20 S CB -0.523 62.658 63.200 -0.032 0.000 0.867 20 S HN 0.833 nan 8.310 nan 0.000 0.449 21 S N 1.091 116.762 115.700 -0.049 0.000 2.428 21 S HA 0.024 4.494 4.470 -0.000 0.000 0.230 21 S C 1.604 176.000 174.600 -0.340 0.000 1.014 21 S CA 0.448 58.537 58.200 -0.185 0.000 0.957 21 S CB -0.587 62.585 63.200 -0.046 0.000 0.784 21 S HN 0.414 nan 8.310 nan 0.000 0.499 22 F N 3.305 123.068 119.950 -0.312 0.000 2.113 22 F HA 0.200 4.727 4.527 -0.000 0.000 0.297 22 F C 2.546 178.159 175.800 -0.312 0.000 1.103 22 F CA 0.279 58.084 58.000 -0.324 0.000 1.248 22 F CB -1.149 37.723 39.000 -0.214 0.000 0.999 22 F HN 0.252 nan 8.300 nan 0.000 0.475 23 A N 0.214 122.835 122.820 -0.331 0.000 1.896 23 A HA -0.254 4.066 4.320 -0.000 0.000 0.220 23 A C 2.372 179.682 177.584 -0.457 0.000 1.206 23 A CA 2.744 54.554 52.037 -0.379 0.000 0.647 23 A CB -1.538 17.327 19.000 -0.225 0.000 0.828 23 A HN 0.276 nan 8.150 nan 0.000 0.455 24 V N 0.384 120.000 119.914 -0.497 0.000 2.332 24 V HA -0.260 3.860 4.120 -0.000 0.000 0.248 24 V C 2.405 177.957 176.094 -0.903 0.000 1.055 24 V CA 1.865 63.739 62.300 -0.711 0.000 1.038 24 V CB -0.667 30.654 31.823 -0.838 0.000 0.651 24 V HN 0.550 nan 8.190 nan 0.000 0.450 25 I N -0.186 119.911 120.570 -0.789 0.000 2.439 25 I HA -0.139 4.031 4.170 -0.000 0.000 0.251 25 I C 2.480 178.371 176.117 -0.376 0.000 1.139 25 I CA 1.337 62.290 61.300 -0.579 0.000 1.438 25 I CB -1.046 36.667 38.000 -0.478 0.000 1.085 25 I HN 0.477 nan 8.210 nan 0.000 0.427 26 E N 0.546 120.421 120.200 -0.541 0.000 2.072 26 E HA -0.262 4.088 4.350 -0.000 0.000 0.191 26 E C 2.002 178.471 176.600 -0.219 0.000 0.985 26 E CA 1.150 57.296 56.400 -0.424 0.000 0.801 26 E CB 0.017 29.372 29.700 -0.574 0.000 0.750 26 E HN 0.330 nan 8.360 nan 0.000 0.452 27 E N 0.552 120.620 120.200 -0.220 0.000 2.051 27 E HA -0.193 4.157 4.350 -0.000 0.000 0.192 27 E C 1.599 178.260 176.600 0.103 0.000 0.991 27 E CA 1.289 57.645 56.400 -0.073 0.000 0.799 27 E CB -0.303 29.343 29.700 -0.091 0.000 0.748 27 E HN 0.257 nan 8.360 nan 0.000 0.449 28 W N 0.728 121.950 121.300 -0.130 0.000 2.363 28 W HA 0.048 4.708 4.660 0.000 0.000 0.296 28 W C 2.467 178.939 176.519 -0.077 0.000 1.212 28 W CA 1.246 58.533 57.345 -0.096 0.000 1.260 28 W CB -1.316 28.084 29.460 -0.100 0.000 1.131 28 W HN 0.276 nan 8.180 nan 0.000 0.530 29 A N -0.281 122.615 122.820 0.127 0.000 1.972 29 A HA 0.115 4.435 4.320 -0.000 0.000 0.219 29 A C 2.043 179.647 177.584 0.034 0.000 1.169 29 A CA 2.470 54.544 52.037 0.061 0.000 0.635 29 A CB -0.782 18.230 19.000 0.020 0.000 0.810 29 A HN 0.123 nan 8.150 nan 0.000 0.446 30 A N -1.276 121.556 122.820 0.021 0.000 2.686 30 A HA 0.484 4.804 4.320 -0.000 0.000 0.221 30 A C 2.315 179.908 177.584 0.016 0.000 2.249 30 A CA 0.999 53.041 52.037 0.008 0.000 1.005 30 A CB -1.378 17.613 19.000 -0.014 0.000 1.391 30 A HN 0.724 nan 8.150 nan 0.000 0.536 31 G N -0.521 108.288 108.800 0.015 0.000 2.599 31 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.219 31 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.219 31 G C 1.506 176.421 174.900 0.024 0.000 1.193 31 G CA 2.181 47.292 45.100 0.019 0.000 0.778 31 G HN 0.485 nan 8.290 nan 0.000 0.589 32 T N 1.195 115.777 114.554 0.047 0.000 2.708 32 T HA -0.030 4.320 4.350 -0.000 0.000 0.266 32 T C 2.459 177.140 174.700 -0.032 0.000 1.037 32 T CA 1.115 63.219 62.100 0.007 0.000 1.146 32 T CB -0.228 68.635 68.868 -0.008 0.000 0.865 32 T HN 0.151 nan 8.240 nan 0.000 0.435 33 L N 0.575 121.786 121.223 -0.020 0.000 2.141 33 L HA -0.105 4.235 4.340 -0.000 0.000 0.209 33 L C 2.932 179.794 176.870 -0.013 0.000 1.094 33 L CA 1.203 56.026 54.840 -0.027 0.000 0.763 33 L CB -0.473 41.579 42.059 -0.012 0.000 0.908 33 L HN 0.306 nan 8.230 nan 0.000 0.437 34 Q N -0.317 119.481 119.800 -0.003 0.000 2.050 34 Q HA -0.270 4.070 4.340 -0.000 0.000 0.202 34 Q C 2.140 178.142 176.000 0.002 0.000 0.980 34 Q CA 1.815 57.618 55.803 0.001 0.000 0.840 34 Q CB 0.017 28.758 28.738 0.004 0.000 0.898 34 Q HN 0.309 nan 8.270 nan 0.000 0.424 35 E N 0.871 121.072 120.200 0.003 0.000 2.110 35 E HA -0.165 4.185 4.350 -0.000 0.000 0.193 35 E C 1.606 178.214 176.600 0.014 0.000 0.988 35 E CA 1.118 57.523 56.400 0.009 0.000 0.804 35 E CB -0.259 29.447 29.700 0.009 0.000 0.745 35 E HN 0.378 nan 8.360 nan 0.000 0.458 36 I N 0.481 121.053 120.570 0.003 0.000 2.286 36 I HA -0.209 3.961 4.170 -0.000 0.000 0.248 36 I C 2.577 178.702 176.117 0.013 0.000 1.115 36 I CA 1.494 62.804 61.300 0.016 0.000 1.392 36 I CB -0.271 37.721 38.000 -0.013 0.000 1.065 36 I HN 0.243 nan 8.210 nan 0.000 0.418 37 E N 0.891 121.092 120.200 0.001 0.000 2.106 37 E HA -0.163 4.187 4.350 -0.000 0.000 0.192 37 E C 2.304 178.905 176.600 0.001 0.000 0.984 37 E CA 1.099 57.498 56.400 -0.002 0.000 0.806 37 E CB -0.156 29.542 29.700 -0.004 0.000 0.750 37 E HN 0.514 nan 8.360 nan 0.000 0.458 38 G N 1.410 110.214 108.800 0.007 0.000 2.446 38 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.217 38 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.217 38 G C 1.572 176.478 174.900 0.011 0.000 1.168 38 G CA 0.903 46.008 45.100 0.009 0.000 0.771 38 G HN 0.233 nan 8.290 nan 0.000 0.551 39 I N 1.426 122.009 120.570 0.022 0.000 2.286 39 I HA -0.180 3.990 4.170 -0.000 0.000 0.248 39 I C 3.287 179.397 176.117 -0.011 0.000 1.115 39 I CA 0.918 62.234 61.300 0.026 0.000 1.392 39 I CB -0.209 37.841 38.000 0.083 0.000 1.065 39 I HN 0.248 nan 8.210 nan 0.000 0.418 40 A N 0.718 123.526 122.820 -0.019 0.000 1.908 40 A HA -0.201 4.119 4.320 -0.000 0.000 0.218 40 A C 2.312 179.876 177.584 -0.033 0.000 1.181 40 A CA 1.545 53.556 52.037 -0.043 0.000 0.627 40 A CB -0.315 18.663 19.000 -0.037 0.000 0.818 40 A HN 0.200 nan 8.150 nan 0.000 0.445 41 K N -0.162 120.228 120.400 -0.016 0.000 2.062 41 K HA 0.038 4.358 4.320 -0.000 0.000 0.205 41 K C 2.295 178.893 176.600 -0.004 0.000 1.051 41 K CA 1.263 57.545 56.287 -0.009 0.000 0.941 41 K CB -0.980 31.518 32.500 -0.003 0.000 0.719 41 K HN 0.432 nan 8.250 nan 0.000 0.440 42 A N 1.606 124.425 122.820 -0.002 0.000 1.917 42 A HA -0.167 4.153 4.320 -0.000 0.000 0.219 42 A C 2.402 179.987 177.584 0.000 0.000 1.182 42 A CA 2.408 54.447 52.037 0.003 0.000 0.633 42 A CB -0.613 18.391 19.000 0.006 0.000 0.819 42 A HN 0.323 nan 8.150 nan 0.000 0.448 43 A N -0.614 122.197 122.820 -0.015 0.000 1.930 43 A HA 0.316 4.636 4.320 -0.000 0.000 0.215 43 A C 2.472 180.060 177.584 0.007 0.000 1.176 43 A CA 1.666 53.691 52.037 -0.021 0.000 0.632 43 A CB -0.882 18.076 19.000 -0.070 0.000 0.819 43 A HN 1.019 nan 8.150 nan 0.000 0.445 44 A N -0.320 122.495 122.820 -0.007 0.000 1.933 44 A HA -0.167 4.153 4.320 -0.000 0.000 0.218 44 A C 2.028 179.648 177.584 0.060 0.000 1.175 44 A CA 1.714 53.756 52.037 0.009 0.000 0.628 44 A CB -0.470 18.519 19.000 -0.018 0.000 0.814 44 A HN 0.630 nan 8.150 nan 0.000 0.444 45 E N -0.192 120.031 120.200 0.038 0.000 2.047 45 E HA -0.112 4.238 4.350 -0.000 0.000 0.191 45 E C 2.241 178.871 176.600 0.050 0.000 0.987 45 E CA 0.906 57.330 56.400 0.039 0.000 0.799 45 E CB -0.233 29.481 29.700 0.023 0.000 0.752 45 E HN 0.524 nan 8.360 nan 0.000 0.449 46 A N 1.230 124.078 122.820 0.047 0.000 1.948 46 A HA -0.255 4.065 4.320 -0.000 0.000 0.220 46 A C 2.130 179.753 177.584 0.066 0.000 1.177 46 A CA 1.823 53.888 52.037 0.047 0.000 0.636 46 A CB -0.992 18.027 19.000 0.032 0.000 0.815 46 A HN 0.483 nan 8.150 nan 0.000 0.449 47 H N -0.344 118.724 119.070 -0.004 0.000 2.387 47 H HA -0.103 4.453 4.556 -0.000 0.000 0.299 47 H C 2.265 177.595 175.328 0.003 0.000 1.090 47 H CA 1.667 57.713 56.048 -0.003 0.000 1.332 47 H CB -0.327 29.424 29.762 -0.018 0.000 1.386 47 H HN 0.436 nan 8.280 nan 0.000 0.516 48 G N 0.242 109.090 108.800 0.081 0.000 2.402 48 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.216 48 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.216 48 G C 1.949 176.843 174.900 -0.010 0.000 1.162 48 G CA 0.908 46.027 45.100 0.032 0.000 0.777 48 G HN 0.328 nan 8.290 nan 0.000 0.539 49 V N 1.251 121.168 119.914 0.005 0.000 2.255 49 V HA -0.192 3.928 4.120 -0.000 0.000 0.247 49 V C 2.797 178.897 176.094 0.009 0.000 1.051 49 V CA 1.782 64.090 62.300 0.013 0.000 1.018 49 V CB -0.437 31.402 31.823 0.026 0.000 0.641 49 V HN 0.389 nan 8.190 nan 0.000 0.445 50 I N -0.470 120.089 120.570 -0.017 0.000 2.286 50 I HA -0.237 3.933 4.170 -0.000 0.000 0.248 50 I C 2.711 178.769 176.117 -0.098 0.000 1.115 50 I CA 1.577 62.867 61.300 -0.017 0.000 1.392 50 I CB -0.447 37.514 38.000 -0.064 0.000 1.065 50 I HN 0.202 nan 8.210 nan 0.000 0.418 51 R N 1.320 121.713 120.500 -0.178 0.000 2.091 51 R HA -0.138 4.202 4.340 -0.000 0.000 0.238 51 R C 0.830 177.091 176.300 -0.065 0.000 1.136 51 R CA 1.461 57.464 56.100 -0.162 0.000 0.959 51 R CB -0.115 30.091 30.300 -0.156 0.000 0.856 51 R HN 0.369 nan 8.270 nan 0.000 0.437 52 N N 0.762 119.445 118.700 -0.028 0.000 2.466 52 N HA 0.058 4.798 4.740 -0.000 0.000 0.251 52 N C -1.064 174.465 175.510 0.031 0.000 1.164 52 N CA 0.237 53.288 53.050 0.002 0.000 0.888 52 N CB 1.127 39.618 38.487 0.007 0.000 1.177 52 N HN 0.011 nan 8.380 nan 0.000 0.498 53 S N -0.358 115.376 115.700 0.057 0.000 2.538 53 S HA 0.402 4.872 4.470 -0.000 0.000 0.288 53 S C -0.089 174.615 174.600 0.173 0.000 1.108 53 S CA -0.638 57.644 58.200 0.136 0.000 0.971 53 S CB 2.311 65.673 63.200 0.270 0.000 1.041 53 S HN 0.029 nan 8.310 nan 0.000 0.483 54 T N 3.199 117.849 114.554 0.161 0.000 2.799 54 T HA 0.428 4.778 4.350 -0.000 0.000 0.286 54 T C -1.168 173.689 174.700 0.261 0.000 0.973 54 T CA -0.177 62.023 62.100 0.166 0.000 1.035 54 T CB 0.169 69.087 68.868 0.083 0.000 0.932 54 T HN 0.400 nan 8.240 nan 0.000 0.469 55 Y N 1.812 122.110 120.300 -0.003 0.000 2.328 55 Y HA 0.599 5.149 4.550 -0.000 0.000 0.337 55 Y C 0.810 176.709 175.900 -0.001 0.000 1.008 55 Y CA -0.734 57.366 58.100 -0.001 0.000 1.129 55 Y CB 1.290 39.752 38.460 0.002 0.000 1.185 55 Y HN 0.839 nan 8.280 nan 0.000 0.476 56 G N 2.456 111.284 108.800 0.046 0.000 2.932 56 G HA2 0.298 4.258 3.960 -0.000 0.000 0.283 56 G HA3 0.298 4.258 3.960 -0.000 0.000 0.283 56 G C 0.536 175.433 174.900 -0.005 0.000 1.336 56 G CA -0.796 44.319 45.100 0.025 0.000 1.056 56 G HN 0.612 nan 8.290 nan 0.000 0.522 57 R N -0.769 119.729 120.500 -0.003 0.000 2.159 57 R HA -0.107 4.233 4.340 -0.000 0.000 0.237 57 R C 2.784 179.062 176.300 -0.036 0.000 1.131 57 R CA 1.335 57.429 56.100 -0.010 0.000 0.982 57 R CB -0.374 29.923 30.300 -0.006 0.000 0.868 57 R HN 0.533 nan 8.270 nan 0.000 0.453 58 A N 0.675 123.464 122.820 -0.052 0.000 1.958 58 A HA -0.272 4.048 4.320 -0.000 0.000 0.221 58 A C 1.920 179.440 177.584 -0.107 0.000 1.178 58 A CA 1.646 53.639 52.037 -0.072 0.000 0.642 58 A CB -0.346 18.607 19.000 -0.078 0.000 0.816 58 A HN 0.290 nan 8.150 nan 0.000 0.453 59 Q N -0.986 118.718 119.800 -0.161 0.000 2.378 59 Q HA 0.267 4.607 4.340 -0.000 0.000 0.205 59 Q C 1.961 177.898 176.000 -0.106 0.000 0.954 59 Q CA 1.075 56.735 55.803 -0.238 0.000 0.901 59 Q CB -0.435 27.952 28.738 -0.585 0.000 0.981 59 Q HN 0.662 nan 8.270 nan 0.000 0.483 60 A N 0.118 122.907 122.820 -0.050 0.000 2.208 60 A HA -0.044 4.276 4.320 -0.000 0.000 0.209 60 A C 1.370 178.934 177.584 -0.034 0.000 1.161 60 A CA 0.560 52.584 52.037 -0.022 0.000 0.782 60 A CB 0.017 19.015 19.000 -0.005 0.000 0.816 60 A HN 0.284 nan 8.150 nan 0.000 0.477 61 E N -0.483 119.691 120.200 -0.044 0.000 2.415 61 E HA 0.050 4.400 4.350 -0.000 0.000 0.197 61 E C 0.428 177.005 176.600 -0.038 0.000 1.007 61 E CA 0.313 56.691 56.400 -0.038 0.000 0.890 61 E CB 0.240 29.918 29.700 -0.036 0.000 0.891 61 E HN 0.684 nan 8.360 nan 0.000 0.496 62 K N -0.030 120.343 120.400 -0.044 0.000 2.477 62 K HA 0.434 4.754 4.320 -0.000 0.000 0.255 62 K C -1.050 175.535 176.600 -0.025 0.000 0.952 62 K CA -0.680 55.587 56.287 -0.033 0.000 0.826 62 K CB 2.205 34.687 32.500 -0.031 0.000 1.331 62 K HN -0.285 nan 8.250 nan 0.000 0.437 63 S N 3.521 119.215 115.700 -0.010 0.000 2.452 63 S HA 0.302 4.772 4.470 -0.000 0.000 0.284 63 S C -2.375 172.256 174.600 0.051 0.000 1.171 63 S CA -1.165 57.045 58.200 0.018 0.000 1.064 63 S CB 0.744 63.950 63.200 0.010 0.000 0.967 63 S HN 0.514 nan 8.310 nan 0.000 0.484 64 P HA 0.092 nan 4.420 nan 0.000 0.260 64 P C 0.187 177.530 177.300 0.071 0.000 1.207 64 P CA 0.085 63.227 63.100 0.070 0.000 0.780 64 P CB 0.422 32.181 31.700 0.098 0.000 0.789 65 E N 1.931 122.156 120.200 0.042 0.000 2.268 65 E HA -0.199 4.151 4.350 -0.000 0.000 0.195 65 E C 1.744 178.362 176.600 0.029 0.000 0.995 65 E CA 0.639 57.061 56.400 0.037 0.000 0.836 65 E CB 0.093 29.807 29.700 0.023 0.000 0.763 65 E HN 0.590 nan 8.360 nan 0.000 0.491 66 Q N 0.560 120.376 119.800 0.026 0.000 2.084 66 Q HA -0.160 4.180 4.340 -0.000 0.000 0.202 66 Q C 2.206 178.208 176.000 0.004 0.000 0.978 66 Q CA 0.957 56.770 55.803 0.018 0.000 0.844 66 Q CB 0.117 28.867 28.738 0.020 0.000 0.898 66 Q HN 0.326 nan 8.270 nan 0.000 0.426 67 L N 0.184 121.406 121.223 -0.002 0.000 2.056 67 L HA -0.178 4.161 4.340 -0.000 0.000 0.207 67 L C 2.451 179.261 176.870 -0.099 0.000 1.078 67 L CA 0.752 55.545 54.840 -0.079 0.000 0.749 67 L CB -0.630 41.345 42.059 -0.140 0.000 0.901 67 L HN 0.278 nan 8.230 nan 0.000 0.433 68 L N 0.220 121.436 121.223 -0.011 0.000 2.079 68 L HA -0.160 4.180 4.340 -0.000 0.000 0.210 68 L C 2.692 179.571 176.870 0.016 0.000 1.081 68 L CA 1.508 56.363 54.840 0.026 0.000 0.752 68 L CB -1.050 41.051 42.059 0.070 0.000 0.896 68 L HN 0.307 nan 8.230 nan 0.000 0.433 69 G N -0.789 108.019 108.800 0.013 0.000 2.402 69 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.216 69 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.216 69 G C 1.596 176.508 174.900 0.019 0.000 1.162 69 G CA 0.771 45.882 45.100 0.018 0.000 0.777 69 G HN 0.165 nan 8.290 nan 0.000 0.539 70 V N 1.005 120.922 119.914 0.005 0.000 2.261 70 V HA -0.162 3.958 4.120 -0.000 0.000 0.246 70 V C 2.949 179.063 176.094 0.034 0.000 1.047 70 V CA 1.700 64.005 62.300 0.009 0.000 1.015 70 V CB -0.551 31.261 31.823 -0.019 0.000 0.642 70 V HN 0.334 nan 8.190 nan 0.000 0.446 71 L N -0.510 120.717 121.223 0.007 0.000 1.989 71 L HA -0.270 4.070 4.340 -0.000 0.000 0.211 71 L C 2.675 179.607 176.870 0.104 0.000 1.071 71 L CA 2.109 56.983 54.840 0.058 0.000 0.749 71 L CB -0.667 41.392 42.059 -0.000 0.000 0.890 71 L HN 0.353 nan 8.230 nan 0.000 0.431 72 Q N 0.206 120.046 119.800 0.066 0.000 2.135 72 Q HA -0.252 4.088 4.340 -0.000 0.000 0.204 72 Q C 2.237 178.272 176.000 0.060 0.000 0.981 72 Q CA 1.670 57.508 55.803 0.058 0.000 0.856 72 Q CB -0.144 28.618 28.738 0.040 0.000 0.902 72 Q HN 0.239 nan 8.270 nan 0.000 0.425 73 R N -1.418 119.125 120.500 0.071 0.000 2.092 73 R HA -0.169 4.171 4.340 -0.000 0.000 0.231 73 R C 2.000 178.361 176.300 0.102 0.000 1.119 73 R CA 1.320 57.462 56.100 0.070 0.000 0.970 73 R CB -0.367 29.971 30.300 0.063 0.000 0.864 73 R HN 0.425 nan 8.270 nan 0.000 0.440 74 Y N 1.313 121.611 120.300 -0.003 0.000 2.200 74 Y HA -0.220 4.330 4.550 -0.000 0.000 0.290 74 Y C 2.332 178.229 175.900 -0.005 0.000 1.137 74 Y CA 2.008 60.103 58.100 -0.009 0.000 1.163 74 Y CB -0.320 38.134 38.460 -0.011 0.000 0.988 74 Y HN 0.146 nan 8.280 nan 0.000 0.518 75 Q N -0.128 119.657 119.800 -0.025 0.000 2.170 75 Q HA -0.209 4.130 4.340 -0.000 0.000 0.203 75 Q C 1.363 177.309 176.000 -0.090 0.000 0.976 75 Q CA 1.939 57.675 55.803 -0.112 0.000 0.858 75 Q CB -0.100 28.631 28.738 -0.012 0.000 0.907 75 Q HN 0.485 nan 8.270 nan 0.000 0.433 76 D N 0.403 120.785 120.400 -0.030 0.000 2.149 76 D HA -0.135 4.505 4.640 -0.000 0.000 0.201 76 D C 1.885 178.194 176.300 0.015 0.000 0.972 76 D CA 0.603 54.616 54.000 0.020 0.000 0.835 76 D CB -0.132 40.686 40.800 0.030 0.000 0.966 76 D HN 0.252 nan 8.370 nan 0.000 0.476 77 L N 0.576 121.763 121.223 -0.059 0.000 1.994 77 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 77 L C 2.246 179.025 176.870 -0.151 0.000 1.071 77 L CA 1.592 56.376 54.840 -0.093 0.000 0.745 77 L CB -0.398 41.598 42.059 -0.105 0.000 0.892 77 L HN 0.024 nan 8.230 nan 0.000 0.431 78 C N -0.404 118.722 119.300 -0.289 0.000 2.401 78 C HA -0.245 4.215 4.460 -0.000 0.000 0.276 78 C C 2.725 177.664 174.990 -0.086 0.000 1.233 78 C CA 1.149 60.005 59.018 -0.271 0.000 1.753 78 C CB -1.687 25.792 27.740 -0.435 0.000 2.029 78 C HN 0.689 nan 8.230 nan 0.000 0.478 79 H N 1.284 120.274 119.070 -0.135 0.000 2.319 79 H HA -0.133 4.423 4.556 -0.000 0.000 0.299 79 H C 1.816 177.165 175.328 0.035 0.000 1.092 79 H CA 1.967 57.979 56.048 -0.060 0.000 1.302 79 H CB -0.164 29.565 29.762 -0.056 0.000 1.373 79 H HN 0.454 nan 8.280 nan 0.000 0.497 80 N N 0.428 119.058 118.700 -0.117 0.000 2.106 80 N HA -0.115 4.625 4.740 -0.000 0.000 0.188 80 N C 2.268 177.784 175.510 0.010 0.000 1.029 80 N CA 1.044 54.030 53.050 -0.107 0.000 0.848 80 N CB -0.588 37.895 38.487 -0.007 0.000 1.007 80 N HN 0.163 nan 8.380 nan 0.000 0.423 81 V N 0.995 120.914 119.914 0.010 0.000 2.332 81 V HA -0.259 3.861 4.120 -0.000 0.000 0.248 81 V C 2.054 178.223 176.094 0.125 0.000 1.055 81 V CA 1.465 63.780 62.300 0.025 0.000 1.038 81 V CB -0.690 30.998 31.823 -0.225 0.000 0.651 81 V HN 0.289 nan 8.190 nan 0.000 0.450 82 Y N 0.162 120.431 120.300 -0.051 0.000 2.145 82 Y HA -0.313 4.237 4.550 0.000 0.000 0.286 82 Y C 2.618 178.517 175.900 -0.000 0.000 1.145 82 Y CA 2.241 60.328 58.100 -0.021 0.000 1.148 82 Y CB -0.444 37.987 38.460 -0.049 0.000 0.981 82 Y HN 0.260 nan 8.280 nan 0.000 0.507 83 C N 0.469 119.878 119.300 0.183 0.000 2.422 83 C HA -0.188 4.272 4.460 -0.000 0.000 0.279 83 C C 2.533 177.543 174.990 0.033 0.000 1.305 83 C CA 1.341 60.408 59.018 0.082 0.000 1.757 83 C CB -1.166 26.553 27.740 -0.035 0.000 1.962 83 C HN 0.642 nan 8.230 nan 0.000 0.499 84 Q N 0.874 120.722 119.800 0.081 0.000 2.083 84 Q HA -0.051 4.289 4.340 -0.000 0.000 0.198 84 Q C 2.578 178.591 176.000 0.021 0.000 0.969 84 Q CA 1.515 57.352 55.803 0.058 0.000 0.838 84 Q CB -0.361 28.491 28.738 0.189 0.000 0.900 84 Q HN 0.707 nan 8.270 nan 0.000 0.436 85 A N 1.694 124.636 122.820 0.204 0.000 1.873 85 A HA -0.257 4.063 4.320 -0.000 0.000 0.218 85 A C 1.975 179.523 177.584 -0.060 0.000 1.193 85 A CA 1.593 53.709 52.037 0.131 0.000 0.629 85 A CB -0.494 18.554 19.000 0.081 0.000 0.826 85 A HN 0.230 nan 8.150 nan 0.000 0.447 86 E N -0.580 119.531 120.200 -0.149 0.000 2.204 86 E HA -0.126 4.224 4.350 -0.000 0.000 0.195 86 E C 2.116 178.670 176.600 -0.077 0.000 0.990 86 E CA 1.510 57.820 56.400 -0.149 0.000 0.821 86 E CB -0.578 29.018 29.700 -0.172 0.000 0.750 86 E HN 0.665 nan 8.360 nan 0.000 0.477 87 T N 1.627 116.160 114.554 -0.036 0.000 2.674 87 T HA -0.117 4.233 4.350 -0.000 0.000 0.265 87 T C 2.113 176.804 174.700 -0.015 0.000 1.039 87 T CA 1.030 63.144 62.100 0.023 0.000 1.150 87 T CB -0.212 68.671 68.868 0.024 0.000 0.864 87 T HN 0.145 nan 8.240 nan 0.000 0.427 88 I N 0.700 121.218 120.570 -0.087 0.000 2.208 88 I HA -0.184 3.986 4.170 -0.000 0.000 0.245 88 I C 2.860 178.975 176.117 -0.003 0.000 1.097 88 I CA 1.266 62.525 61.300 -0.068 0.000 1.363 88 I CB -0.434 37.482 38.000 -0.140 0.000 1.051 88 I HN 0.144 nan 8.210 nan 0.000 0.413 89 R N 0.677 121.160 120.500 -0.027 0.000 2.096 89 R HA -0.165 4.175 4.340 -0.000 0.000 0.235 89 R C 2.220 178.489 176.300 -0.052 0.000 1.127 89 R CA 2.044 58.128 56.100 -0.026 0.000 0.968 89 R CB -0.293 29.977 30.300 -0.051 0.000 0.861 89 R HN 0.274 nan 8.270 nan 0.000 0.440 90 T N 0.411 114.903 114.554 -0.103 0.000 2.746 90 T HA -0.082 4.268 4.350 -0.000 0.000 0.267 90 T C 1.809 176.444 174.700 -0.109 0.000 1.039 90 T CA 1.337 63.320 62.100 -0.195 0.000 1.142 90 T CB -0.080 68.504 68.868 -0.474 0.000 0.866 90 T HN 0.041 nan 8.240 nan 0.000 0.444 91 V N 1.182 121.092 119.914 -0.006 0.000 2.343 91 V HA -0.127 3.993 4.120 -0.000 0.000 0.247 91 V C 2.305 178.434 176.094 0.059 0.000 1.051 91 V CA 1.449 63.795 62.300 0.077 0.000 1.036 91 V CB -0.527 31.376 31.823 0.133 0.000 0.654 91 V HN 0.474 nan 8.190 nan 0.000 0.451 92 I N 0.348 120.947 120.570 0.049 0.000 2.133 92 I HA -0.184 3.986 4.170 -0.000 0.000 0.238 92 I C 2.704 178.818 176.117 -0.005 0.000 1.074 92 I CA 1.492 62.809 61.300 0.028 0.000 1.342 92 I CB -0.727 37.293 38.000 0.032 0.000 1.053 92 I HN 0.251 nan 8.210 nan 0.000 0.404 93 A N 1.374 124.185 122.820 -0.015 0.000 1.986 93 A HA -0.202 4.118 4.320 -0.000 0.000 0.220 93 A C 2.229 179.801 177.584 -0.019 0.000 1.171 93 A CA 1.958 53.984 52.037 -0.018 0.000 0.640 93 A CB -1.084 17.902 19.000 -0.023 0.000 0.811 93 A HN 0.666 nan 8.150 nan 0.000 0.451 94 I N -4.728 115.827 120.570 -0.024 0.000 3.564 94 I HA 0.117 4.287 4.170 -0.000 0.000 0.294 94 I C 1.287 177.405 176.117 0.001 0.000 1.289 94 I CA 0.606 61.897 61.300 -0.015 0.000 1.325 94 I CB -0.085 37.902 38.000 -0.022 0.000 1.039 94 I HN 0.123 nan 8.210 nan 0.000 0.474 95 R N 0.828 121.327 120.500 -0.003 0.000 2.543 95 R HA 0.456 4.796 4.340 -0.000 0.000 0.323 95 R C 0.054 176.340 176.300 -0.024 0.000 1.002 95 R CA -0.368 55.730 56.100 -0.004 0.000 1.106 95 R CB 0.701 31.004 30.300 0.006 0.000 1.280 95 R HN 0.288 nan 8.270 nan 0.000 0.549 96 I N 4.478 125.030 120.570 -0.029 0.000 2.505 96 I HA 0.044 4.214 4.170 -0.000 0.000 0.287 96 I C -1.557 174.554 176.117 -0.010 0.000 1.104 96 I CA -1.375 59.900 61.300 -0.043 0.000 1.387 96 I CB 0.431 38.412 38.000 -0.032 0.000 1.404 96 I HN -0.100 nan 8.210 nan 0.000 0.528 97 P HA 0.106 nan 4.420 nan 0.000 0.282 97 P C -0.476 176.837 177.300 0.022 0.000 1.287 97 P CA -0.697 62.401 63.100 -0.003 0.000 0.792 97 P CB 0.464 32.152 31.700 -0.019 0.000 1.163 98 E N 0.008 120.221 120.200 0.023 0.000 2.708 98 E HA -0.194 4.156 4.350 -0.000 0.000 0.260 98 E C -0.224 176.418 176.600 0.070 0.000 0.937 98 E CA 0.264 56.693 56.400 0.047 0.000 0.953 98 E CB -0.126 29.589 29.700 0.026 0.000 0.915 98 E HN 0.396 nan 8.360 nan 0.000 0.487 99 H N 4.178 123.255 119.070 0.012 0.000 3.004 99 H HA 0.128 4.684 4.556 -0.000 0.000 0.316 99 H C -0.641 174.693 175.328 0.010 0.000 1.014 99 H CA 0.764 56.824 56.048 0.018 0.000 1.454 99 H CB 0.420 30.194 29.762 0.020 0.000 1.472 99 H HN 0.371 nan 8.280 nan 0.000 0.571 100 K N 3.142 123.376 120.400 -0.278 0.000 2.509 100 K HA 0.166 4.486 4.320 -0.000 0.000 0.266 100 K C -0.384 176.075 176.600 -0.235 0.000 0.987 100 K CA -0.982 55.215 56.287 -0.149 0.000 0.868 100 K CB 1.668 34.120 32.500 -0.080 0.000 1.421 100 K HN 0.549 nan 8.250 nan 0.000 0.444 101 E N 2.075 122.216 120.200 -0.098 0.000 2.370 101 E HA 0.046 4.396 4.350 -0.000 0.000 0.194 101 E C -0.613 175.955 176.600 -0.053 0.000 1.057 101 E CA 0.147 56.502 56.400 -0.074 0.000 1.011 101 E CB 0.027 29.719 29.700 -0.013 0.000 1.132 101 E HN 0.625 nan 8.360 nan 0.000 0.450 102 E N -1.030 119.133 120.200 -0.063 0.000 2.409 102 E HA 0.239 4.589 4.350 -0.000 0.000 0.280 102 E C -0.917 175.657 176.600 -0.043 0.000 1.079 102 E CA -0.713 55.664 56.400 -0.038 0.000 0.840 102 E CB 0.678 30.365 29.700 -0.021 0.000 1.309 102 E HN -0.192 nan 8.360 nan 0.000 0.447 103 D N 0.381 120.763 120.400 -0.030 0.000 2.723 103 D HA -0.144 4.496 4.640 -0.000 0.000 0.236 103 D C -0.650 175.625 176.300 -0.041 0.000 1.138 103 D CA 0.834 54.816 54.000 -0.030 0.000 0.676 103 D CB -1.272 39.511 40.800 -0.029 0.000 1.069 103 D HN 0.529 nan 8.370 nan 0.000 0.430 104 N N 0.070 118.746 118.700 -0.040 0.000 2.273 104 N HA 0.163 4.903 4.740 -0.000 0.000 0.231 104 N C 1.789 177.281 175.510 -0.030 0.000 1.134 104 N CA -0.266 52.759 53.050 -0.041 0.000 0.856 104 N CB 0.191 38.651 38.487 -0.045 0.000 1.068 104 N HN 0.403 nan 8.380 nan 0.000 0.510 105 L N -0.326 120.878 121.223 -0.032 0.000 2.056 105 L HA -0.033 4.307 4.340 -0.000 0.000 0.207 105 L C 2.338 179.183 176.870 -0.041 0.000 1.078 105 L CA 1.414 56.236 54.840 -0.031 0.000 0.749 105 L CB -0.429 41.611 42.059 -0.033 0.000 0.901 105 L HN 0.216 nan 8.230 nan 0.000 0.433 106 G N -0.648 108.119 108.800 -0.055 0.000 2.394 106 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.215 106 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.215 106 G C 1.586 176.437 174.900 -0.081 0.000 1.165 106 G CA 0.630 45.687 45.100 -0.072 0.000 0.784 106 G HN 0.158 nan 8.290 nan 0.000 0.535 107 V N 1.806 121.673 119.914 -0.079 0.000 2.380 107 V HA -0.204 3.916 4.120 -0.000 0.000 0.251 107 V C 3.320 179.361 176.094 -0.088 0.000 1.063 107 V CA 2.007 64.237 62.300 -0.116 0.000 1.055 107 V CB -0.914 30.866 31.823 -0.071 0.000 0.657 107 V HN 0.476 nan 8.190 nan 0.000 0.455 108 A N -0.071 122.741 122.820 -0.013 0.000 1.883 108 A HA -0.177 4.143 4.320 -0.000 0.000 0.217 108 A C 2.411 180.002 177.584 0.011 0.000 1.186 108 A CA 2.210 54.266 52.037 0.033 0.000 0.624 108 A CB -0.758 18.256 19.000 0.022 0.000 0.822 108 A HN 0.345 nan 8.150 nan 0.000 0.444 109 V N 0.019 119.917 119.914 -0.026 0.000 2.287 109 V HA -0.374 3.746 4.120 -0.000 0.000 0.248 109 V C 2.671 178.741 176.094 -0.039 0.000 1.053 109 V CA 2.391 64.672 62.300 -0.032 0.000 1.027 109 V CB -1.083 30.705 31.823 -0.058 0.000 0.646 109 V HN 0.645 nan 8.190 nan 0.000 0.447 110 Q N -0.892 118.852 119.800 -0.093 0.000 2.014 110 Q HA -0.250 4.090 4.340 -0.000 0.000 0.207 110 Q C 2.345 178.274 176.000 -0.120 0.000 0.993 110 Q CA 2.061 57.781 55.803 -0.139 0.000 0.850 110 Q CB -0.344 28.251 28.738 -0.238 0.000 0.916 110 Q HN 0.712 nan 8.270 nan 0.000 0.417 111 H N -0.318 118.760 119.070 0.013 0.000 2.387 111 H HA -0.043 4.513 4.556 -0.000 0.000 0.299 111 H C 2.039 177.381 175.328 0.023 0.000 1.090 111 H CA 1.312 57.371 56.048 0.018 0.000 1.332 111 H CB -0.316 29.456 29.762 0.016 0.000 1.386 111 H HN 0.347 nan 8.280 nan 0.000 0.516 112 A N 0.622 123.509 122.820 0.112 0.000 1.877 112 A HA -0.115 4.205 4.320 -0.000 0.000 0.216 112 A C 2.832 180.460 177.584 0.074 0.000 1.186 112 A CA 1.812 53.896 52.037 0.079 0.000 0.620 112 A CB -0.803 18.229 19.000 0.052 0.000 0.822 112 A HN 0.231 nan 8.150 nan 0.000 0.443 113 V N -0.038 119.915 119.914 0.065 0.000 2.488 113 V HA -0.163 3.957 4.120 -0.000 0.000 0.246 113 V C 2.471 178.619 176.094 0.089 0.000 1.046 113 V CA 1.496 63.845 62.300 0.081 0.000 1.053 113 V CB -0.674 31.200 31.823 0.085 0.000 0.679 113 V HN 0.547 nan 8.190 nan 0.000 0.458 114 L N -0.169 121.103 121.223 0.082 0.000 2.187 114 L HA -0.224 4.116 4.340 -0.000 0.000 0.213 114 L C 2.557 179.476 176.870 0.081 0.000 1.100 114 L CA 1.636 56.526 54.840 0.083 0.000 0.765 114 L CB -0.539 41.581 42.059 0.101 0.000 0.904 114 L HN 0.314 nan 8.230 nan 0.000 0.437 115 K N 0.838 121.289 120.400 0.086 0.000 2.057 115 K HA -0.159 4.161 4.320 -0.000 0.000 0.206 115 K C 2.075 178.713 176.600 0.063 0.000 1.050 115 K CA 1.493 57.822 56.287 0.071 0.000 0.935 115 K CB -0.055 32.487 32.500 0.069 0.000 0.715 115 K HN 0.413 nan 8.250 nan 0.000 0.439 116 I N -2.024 118.587 120.570 0.069 0.000 2.761 116 I HA -0.095 4.075 4.170 -0.000 0.000 0.261 116 I C 1.851 178.007 176.117 0.065 0.000 1.198 116 I CA 0.844 62.183 61.300 0.065 0.000 1.482 116 I CB -0.198 37.844 38.000 0.070 0.000 1.100 116 I HN 0.007 nan 8.210 nan 0.000 0.445 117 I N 1.825 122.440 120.570 0.076 0.000 2.315 117 I HA -0.226 3.944 4.170 -0.000 0.000 0.248 117 I C 2.074 178.210 176.117 0.032 0.000 1.117 117 I CA 1.355 62.696 61.300 0.069 0.000 1.404 117 I CB -0.497 37.547 38.000 0.074 0.000 1.071 117 I HN 0.228 nan 8.210 nan 0.000 0.419 118 D N 0.604 121.025 120.400 0.035 0.000 2.123 118 D HA -0.253 4.387 4.640 -0.000 0.000 0.196 118 D C 1.984 178.306 176.300 0.036 0.000 0.992 118 D CA 1.324 55.343 54.000 0.032 0.000 0.833 118 D CB -0.216 40.609 40.800 0.041 0.000 0.954 118 D HN 0.413 nan 8.370 nan 0.000 0.455 119 E N -0.031 120.193 120.200 0.040 0.000 2.051 119 E HA -0.181 4.169 4.350 -0.000 0.000 0.192 119 E C 2.174 178.789 176.600 0.025 0.000 0.991 119 E CA 0.531 56.956 56.400 0.041 0.000 0.799 119 E CB -0.147 29.580 29.700 0.045 0.000 0.748 119 E HN 0.096 nan 8.360 nan 0.000 0.449 120 L N 1.461 122.686 121.223 0.003 0.000 1.990 120 L HA -0.240 4.100 4.340 -0.000 0.000 0.213 120 L C 2.049 178.911 176.870 -0.012 0.000 1.072 120 L CA 2.081 56.899 54.840 -0.037 0.000 0.755 120 L CB -0.369 41.658 42.059 -0.052 0.000 0.889 120 L HN 0.175 nan 8.230 nan 0.000 0.432 121 E N -0.539 119.666 120.200 0.007 0.000 2.028 121 E HA -0.199 4.151 4.350 -0.000 0.000 0.191 121 E C 2.169 178.843 176.600 0.123 0.000 0.988 121 E CA 1.819 58.255 56.400 0.059 0.000 0.799 121 E CB -0.186 29.487 29.700 -0.045 0.000 0.755 121 E HN 0.550 nan 8.360 nan 0.000 0.447 122 I N 0.826 121.452 120.570 0.092 0.000 2.315 122 I HA -0.192 3.978 4.170 -0.000 0.000 0.233 122 I C 2.379 178.543 176.117 0.077 0.000 1.067 122 I CA 0.671 62.029 61.300 0.098 0.000 1.376 122 I CB -0.122 37.928 38.000 0.084 0.000 1.143 122 I HN -0.109 nan 8.210 nan 0.000 0.421 123 K N 0.483 120.923 120.400 0.068 0.000 2.063 123 K HA -0.119 4.201 4.320 -0.000 0.000 0.208 123 K C 2.071 178.720 176.600 0.083 0.000 1.048 123 K CA 1.912 58.243 56.287 0.073 0.000 0.928 123 K CB -0.680 31.867 32.500 0.077 0.000 0.713 123 K HN 0.398 nan 8.250 nan 0.000 0.442 124 T N 1.575 116.166 114.554 0.061 0.000 2.837 124 T HA 0.086 4.436 4.350 -0.000 0.000 0.248 124 T C 1.858 176.581 174.700 0.039 0.000 1.033 124 T CA 0.459 62.589 62.100 0.051 0.000 1.150 124 T CB -0.088 68.738 68.868 -0.069 0.000 0.865 124 T HN 0.059 nan 8.240 nan 0.000 0.425 125 L N 1.441 122.670 121.223 0.011 0.000 2.650 125 L HA 0.237 4.577 4.340 -0.000 0.000 0.235 125 L C 1.614 178.466 176.870 -0.029 0.000 1.149 125 L CA -0.082 54.745 54.840 -0.020 0.000 0.887 125 L CB -1.107 40.952 42.059 0.000 0.000 1.021 125 L HN 0.452 nan 8.230 nan 0.000 0.441 126 G N 1.188 109.999 108.800 0.019 0.000 2.424 126 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.294 126 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.294 126 G C 0.930 175.809 174.900 -0.035 0.000 0.939 126 G CA 0.775 45.887 45.100 0.020 0.000 1.143 126 G HN 0.598 nan 8.290 nan 0.000 0.507 127 S N -1.070 114.626 115.700 -0.006 0.000 2.575 127 S HA 0.474 4.944 4.470 -0.000 0.000 0.215 127 S C 1.305 175.970 174.600 0.109 0.000 0.966 127 S CA 0.486 58.646 58.200 -0.067 0.000 0.911 127 S CB 0.847 64.018 63.200 -0.047 0.000 0.780 127 S HN 1.293 nan 8.310 nan 0.000 0.514 128 G N 0.707 109.601 108.800 0.156 0.000 2.477 128 G HA2 0.448 4.408 3.960 -0.000 0.000 0.304 128 G HA3 0.448 4.408 3.960 -0.000 0.000 0.304 128 G C 0.219 175.242 174.900 0.205 0.000 1.175 128 G CA -0.661 44.540 45.100 0.169 0.000 0.907 128 G HN 0.305 nan 8.290 nan 0.000 0.509 129 E N -0.240 120.034 120.200 0.123 0.000 2.051 129 E HA -0.055 4.295 4.350 -0.000 0.000 0.192 129 E C 0.516 177.159 176.600 0.071 0.000 0.991 129 E CA 1.069 57.507 56.400 0.063 0.000 0.799 129 E CB 0.082 29.795 29.700 0.022 0.000 0.748 129 E HN 0.293 nan 8.360 nan 0.000 0.449 130 K N 0.307 120.750 120.400 0.070 0.000 2.375 130 K HA 0.390 4.710 4.320 -0.000 0.000 0.249 130 K C -0.808 175.832 176.600 0.067 0.000 0.942 130 K CA -0.527 55.797 56.287 0.061 0.000 0.806 130 K CB 2.371 34.896 32.500 0.043 0.000 1.227 130 K HN -0.115 nan 8.250 nan 0.000 0.430 131 S N 0.269 116.006 115.700 0.061 0.000 2.614 131 S HA 0.249 4.719 4.470 -0.000 0.000 0.265 131 S C 0.508 175.135 174.600 0.045 0.000 1.303 131 S CA -0.695 57.538 58.200 0.056 0.000 1.000 131 S CB 1.039 64.269 63.200 0.050 0.000 0.935 131 S HN 0.729 nan 8.310 nan 0.000 0.551 132 G N 0.731 109.556 108.800 0.042 0.000 2.684 132 G HA2 0.227 4.187 3.960 -0.000 0.000 0.255 132 G HA3 0.227 4.187 3.960 -0.000 0.000 0.255 132 G C 0.967 175.883 174.900 0.028 0.000 1.219 132 G CA -0.080 45.041 45.100 0.034 0.000 0.901 132 G HN 0.772 nan 8.290 nan 0.000 0.548 133 S N -0.990 114.724 115.700 0.023 0.000 2.561 133 S HA 0.027 4.497 4.470 -0.000 0.000 0.225 133 S C 2.134 176.744 174.600 0.017 0.000 0.977 133 S CA 0.786 58.997 58.200 0.019 0.000 0.926 133 S CB 0.147 63.356 63.200 0.016 0.000 0.769 133 S HN 0.851 nan 8.310 nan 0.000 0.533 134 G N 1.036 109.848 108.800 0.019 0.000 2.534 134 G HA2 0.432 4.392 3.960 -0.000 0.000 0.217 134 G HA3 0.432 4.392 3.960 -0.000 0.000 0.217 134 G C 0.895 175.805 174.900 0.017 0.000 1.128 134 G CA 0.176 45.287 45.100 0.017 0.000 0.784 134 G HN 1.196 nan 8.290 nan 0.000 0.542 135 G N -1.224 107.589 108.800 0.021 0.000 2.500 135 G HA2 0.395 4.355 3.960 -0.000 0.000 0.209 135 G HA3 0.395 4.355 3.960 -0.000 0.000 0.209 135 G C -0.197 174.720 174.900 0.028 0.000 1.283 135 G CA -0.206 44.906 45.100 0.021 0.000 0.960 135 G HN 1.343 nan 8.290 nan 0.000 0.528 136 A N 0.998 123.834 122.820 0.026 0.000 2.511 136 A HA 0.768 5.088 4.320 -0.000 0.000 0.340 136 A C -0.331 177.263 177.584 0.016 0.000 1.396 136 A CA -0.203 51.853 52.037 0.031 0.000 0.887 136 A CB 0.788 19.811 19.000 0.039 0.000 1.145 136 A HN 0.685 nan 8.150 nan 0.000 0.497 137 P HA -0.070 nan 4.420 nan 0.000 0.220 137 P C 0.846 178.131 177.300 -0.024 0.000 1.148 137 P CA 0.985 64.077 63.100 -0.014 0.000 0.803 137 P CB -0.100 31.593 31.700 -0.011 0.000 0.782 138 T N 1.412 115.983 114.554 0.029 0.000 2.902 138 T HA 0.117 4.467 4.350 -0.000 0.000 0.301 138 T C -1.421 173.288 174.700 0.015 0.000 1.012 138 T CA -1.170 60.966 62.100 0.060 0.000 1.151 138 T CB 0.441 69.376 68.868 0.111 0.000 0.946 138 T HN -0.064 nan 8.240 nan 0.000 0.542 139 P HA 0.140 nan 4.420 nan 0.000 0.217 139 P C 0.223 177.487 177.300 -0.061 0.000 1.148 139 P CA 0.910 63.974 63.100 -0.059 0.000 0.828 139 P CB 0.213 31.862 31.700 -0.086 0.000 0.783 140 I N -2.758 117.811 120.570 -0.002 0.000 2.842 140 I HA 0.468 4.638 4.170 -0.000 0.000 0.297 140 I C 0.047 176.245 176.117 0.135 0.000 1.380 140 I CA -1.126 60.199 61.300 0.043 0.000 1.018 140 I CB 2.109 40.110 38.000 0.002 0.000 1.311 140 I HN -0.104 nan 8.210 nan 0.000 0.439 141 G N 4.464 113.343 108.800 0.131 0.000 2.510 141 G HA2 0.270 4.230 3.960 -0.000 0.000 0.280 141 G HA3 0.270 4.230 3.960 -0.000 0.000 0.280 141 G C 0.533 175.429 174.900 -0.007 0.000 1.386 141 G CA -0.487 44.650 45.100 0.061 0.000 1.047 141 G HN 0.618 nan 8.290 nan 0.000 0.527 142 M N -0.973 118.458 119.600 -0.282 0.000 2.254 142 M HA 0.043 4.523 4.480 -0.000 0.000 0.265 142 M C 0.798 176.855 176.300 -0.406 0.000 1.066 142 M CA 1.194 56.209 55.300 -0.475 0.000 1.123 142 M CB -0.137 31.961 32.600 -0.838 0.000 1.388 142 M HN 0.546 nan 8.290 nan 0.000 0.425 143 Y N -0.777 119.562 120.300 0.064 0.000 2.882 143 Y HA 0.335 4.885 4.550 -0.000 0.000 0.361 143 Y C 1.683 177.659 175.900 0.127 0.000 1.058 143 Y CA -0.615 57.527 58.100 0.070 0.000 1.575 143 Y CB -0.773 37.715 38.460 0.048 0.000 1.383 143 Y HN 0.145 nan 8.280 nan 0.000 0.515 144 A N 0.310 123.266 122.820 0.227 0.000 1.873 144 A HA -0.156 4.164 4.320 -0.000 0.000 0.215 144 A C 2.061 179.805 177.584 0.266 0.000 1.186 144 A CA 1.219 53.437 52.037 0.301 0.000 0.616 144 A CB -0.517 18.670 19.000 0.311 0.000 0.823 144 A HN 0.508 nan 8.150 nan 0.000 0.442 145 L N 0.167 121.509 121.223 0.197 0.000 1.990 145 L HA -0.203 4.137 4.340 -0.000 0.000 0.213 145 L C 2.517 179.474 176.870 0.144 0.000 1.072 145 L CA 2.614 57.550 54.840 0.160 0.000 0.755 145 L CB -0.862 41.272 42.059 0.125 0.000 0.889 145 L HN 0.549 nan 8.230 nan 0.000 0.432 146 R N -0.562 120.022 120.500 0.140 0.000 2.092 146 R HA -0.156 4.184 4.340 -0.000 0.000 0.231 146 R C 2.112 178.460 176.300 0.081 0.000 1.119 146 R CA 1.583 57.738 56.100 0.093 0.000 0.970 146 R CB -0.181 30.175 30.300 0.092 0.000 0.864 146 R HN 0.514 nan 8.270 nan 0.000 0.440 147 E N -0.760 119.536 120.200 0.159 0.000 2.110 147 E HA -0.248 4.102 4.350 -0.000 0.000 0.193 147 E C 1.580 178.190 176.600 0.017 0.000 0.988 147 E CA 1.426 57.943 56.400 0.194 0.000 0.804 147 E CB -0.246 29.694 29.700 0.400 0.000 0.745 147 E HN 0.402 nan 8.360 nan 0.000 0.458 148 Y N 1.424 121.475 120.300 -0.415 0.000 2.133 148 Y HA -0.172 4.379 4.550 0.000 0.000 0.287 148 Y C 1.888 177.527 175.900 -0.435 0.000 1.134 148 Y CA 1.382 58.896 58.100 -0.977 0.000 1.133 148 Y CB -0.366 37.539 38.460 -0.925 0.000 0.987 148 Y HN -0.082 nan 8.280 nan 0.000 0.502 149 L N -0.736 120.251 121.223 -0.394 0.000 2.042 149 L HA -0.242 4.098 4.340 -0.000 0.000 0.210 149 L C 2.828 179.537 176.870 -0.269 0.000 1.076 149 L CA 1.751 56.362 54.840 -0.381 0.000 0.749 149 L CB -1.022 40.949 42.059 -0.148 0.000 0.893 149 L HN 0.255 nan 8.230 nan 0.000 0.432 150 S N -0.365 115.241 115.700 -0.157 0.000 2.368 150 S HA -0.194 4.276 4.470 -0.000 0.000 0.225 150 S C 2.094 176.636 174.600 -0.097 0.000 1.030 150 S CA 1.332 59.476 58.200 -0.093 0.000 0.999 150 S CB -0.098 63.085 63.200 -0.029 0.000 0.844 150 S HN 0.446 nan 8.310 nan 0.000 0.459 151 A N 1.213 123.963 122.820 -0.116 0.000 1.929 151 A HA 0.034 4.354 4.320 -0.000 0.000 0.216 151 A C 2.213 179.730 177.584 -0.112 0.000 1.176 151 A CA 1.359 53.364 52.037 -0.054 0.000 0.628 151 A CB -0.610 18.425 19.000 0.059 0.000 0.816 151 A HN 0.578 nan 8.150 nan 0.000 0.444 152 R N 0.224 120.565 120.500 -0.265 0.000 2.075 152 R HA -0.119 4.221 4.340 -0.000 0.000 0.232 152 R C 2.548 178.751 176.300 -0.162 0.000 1.126 152 R CA 1.790 57.735 56.100 -0.259 0.000 0.963 152 R CB -0.242 29.752 30.300 -0.510 0.000 0.858 152 R HN 0.660 nan 8.270 nan 0.000 0.435 153 S N -0.829 114.772 115.700 -0.165 0.000 2.423 153 S HA -0.093 4.377 4.470 -0.000 0.000 0.231 153 S C 1.756 176.317 174.600 -0.065 0.000 1.014 153 S CA 1.552 59.688 58.200 -0.105 0.000 0.965 153 S CB -0.267 62.873 63.200 -0.099 0.000 0.785 153 S HN 0.292 nan 8.310 nan 0.000 0.495 154 T N 2.138 116.659 114.554 -0.056 0.000 2.708 154 T HA -0.005 4.345 4.350 -0.000 0.000 0.266 154 T C 1.860 176.547 174.700 -0.022 0.000 1.037 154 T CA 1.422 63.504 62.100 -0.030 0.000 1.146 154 T CB -0.576 68.281 68.868 -0.017 0.000 0.865 154 T HN 0.293 nan 8.240 nan 0.000 0.435 155 V N 1.391 121.291 119.914 -0.023 0.000 2.427 155 V HA -0.141 3.979 4.120 -0.000 0.000 0.248 155 V C 2.485 178.573 176.094 -0.009 0.000 1.051 155 V CA 1.575 63.870 62.300 -0.008 0.000 1.048 155 V CB -0.563 31.262 31.823 0.003 0.000 0.666 155 V HN 0.531 nan 8.190 nan 0.000 0.456 156 E N -0.077 120.108 120.200 -0.026 0.000 2.058 156 E HA -0.275 4.075 4.350 -0.000 0.000 0.194 156 E C 1.975 178.564 176.600 -0.019 0.000 0.997 156 E CA 1.758 58.144 56.400 -0.024 0.000 0.801 156 E CB -0.210 29.465 29.700 -0.043 0.000 0.746 156 E HN 0.578 nan 8.360 nan 0.000 0.450 157 D N 0.428 120.815 120.400 -0.022 0.000 2.092 157 D HA -0.144 4.496 4.640 -0.000 0.000 0.193 157 D C 1.730 178.024 176.300 -0.010 0.000 0.994 157 D CA 1.213 55.203 54.000 -0.017 0.000 0.828 157 D CB -0.005 40.784 40.800 -0.018 0.000 0.963 157 D HN 0.028 nan 8.370 nan 0.000 0.450 158 K N -0.219 120.177 120.400 -0.007 0.000 2.152 158 K HA -0.088 4.232 4.320 -0.000 0.000 0.206 158 K C 2.132 178.733 176.600 0.000 0.000 1.048 158 K CA 0.643 56.929 56.287 -0.002 0.000 0.933 158 K CB -0.079 32.422 32.500 0.001 0.000 0.721 158 K HN 0.204 nan 8.250 nan 0.000 0.447 159 L N 0.344 121.568 121.223 0.002 0.000 2.179 159 L HA -0.086 4.254 4.340 -0.000 0.000 0.208 159 L C 2.063 178.933 176.870 0.001 0.000 1.096 159 L CA 0.710 55.554 54.840 0.005 0.000 0.779 159 L CB -0.078 41.989 42.059 0.013 0.000 0.922 159 L HN 0.147 nan 8.230 nan 0.000 0.443 160 L N -1.266 119.954 121.223 -0.004 0.000 2.200 160 L HA 0.290 4.630 4.340 -0.000 0.000 0.200 160 L C 1.164 178.030 176.870 -0.007 0.000 1.072 160 L CA 0.524 55.360 54.840 -0.007 0.000 0.787 160 L CB -0.562 41.490 42.059 -0.012 0.000 0.957 160 L HN 0.348 nan 8.230 nan 0.000 0.459 173 G N 0.735 109.534 108.800 -0.001 0.000 2.527 173 G HA2 0.489 4.449 3.960 -0.000 0.000 0.248 173 G HA3 0.489 4.449 3.960 -0.000 0.000 0.248 173 G C 0.672 175.574 174.900 0.002 0.000 1.231 173 G CA 0.515 45.615 45.100 0.000 0.000 0.838 173 G HN 1.215 nan 8.290 nan 0.000 0.570 174 S N -0.189 115.513 115.700 0.004 0.000 2.560 174 S HA 0.058 4.528 4.470 -0.000 0.000 0.284 174 S C 1.007 175.612 174.600 0.007 0.000 1.327 174 S CA -0.216 57.987 58.200 0.005 0.000 1.055 174 S CB 0.780 63.983 63.200 0.006 0.000 0.868 174 S HN 0.524 nan 8.310 nan 0.000 0.506 175 Q N 2.195 121.999 119.800 0.007 0.000 2.280 175 Q HA 0.147 4.487 4.340 -0.000 0.000 0.201 175 Q C 0.378 176.383 176.000 0.009 0.000 0.890 175 Q CA 0.064 55.871 55.803 0.007 0.000 0.947 175 Q CB 0.222 28.963 28.738 0.006 0.000 1.081 175 Q HN 0.624 nan 8.270 nan 0.000 0.502 176 S N 3.094 118.800 115.700 0.009 0.000 2.443 176 S HA 0.101 4.571 4.470 -0.000 0.000 0.284 176 S C -1.231 173.376 174.600 0.012 0.000 1.206 176 S CA -1.199 57.007 58.200 0.009 0.000 1.074 176 S CB 0.757 63.963 63.200 0.009 0.000 0.963 176 S HN 0.057 nan 8.310 nan 0.000 0.501 177 P HA -0.081 nan 4.420 nan 0.000 0.216 177 P C 1.289 178.596 177.300 0.012 0.000 1.150 177 P CA 1.102 64.209 63.100 0.013 0.000 0.837 177 P CB -0.029 31.677 31.700 0.010 0.000 0.786 178 S N -0.090 115.614 115.700 0.008 0.000 2.387 178 S HA -0.080 4.389 4.470 -0.000 0.000 0.226 178 S C 1.883 176.488 174.600 0.008 0.000 1.026 178 S CA 0.632 58.834 58.200 0.005 0.000 0.972 178 S CB -1.061 62.141 63.200 0.003 0.000 0.814 178 S HN 0.065 nan 8.310 nan 0.000 0.477 179 L N 1.558 122.788 121.223 0.012 0.000 2.079 179 L HA -0.003 4.337 4.340 -0.000 0.000 0.210 179 L C 1.970 178.855 176.870 0.025 0.000 1.081 179 L CA 1.354 56.203 54.840 0.016 0.000 0.752 179 L CB -0.597 41.471 42.059 0.016 0.000 0.896 179 L HN 0.260 nan 8.230 nan 0.000 0.433 180 L N -1.089 120.152 121.223 0.031 0.000 2.056 180 L HA -0.139 4.201 4.340 -0.000 0.000 0.207 180 L C 2.257 179.151 176.870 0.041 0.000 1.078 180 L CA 1.679 56.551 54.840 0.055 0.000 0.749 180 L CB -0.475 41.620 42.059 0.059 0.000 0.901 180 L HN 0.258 nan 8.230 nan 0.000 0.433 181 L N -0.633 120.593 121.223 0.005 0.000 2.191 181 L HA -0.201 4.138 4.340 -0.000 0.000 0.212 181 L C 2.510 179.342 176.870 -0.064 0.000 1.103 181 L CA 1.392 56.205 54.840 -0.044 0.000 0.769 181 L CB -0.488 41.551 42.059 -0.033 0.000 0.908 181 L HN 0.445 nan 8.230 nan 0.000 0.438 182 E N 0.475 120.663 120.200 -0.020 0.000 2.072 182 E HA -0.262 4.088 4.350 -0.000 0.000 0.191 182 E C 2.222 178.824 176.600 0.003 0.000 0.985 182 E CA 0.872 57.269 56.400 -0.005 0.000 0.801 182 E CB 0.005 29.713 29.700 0.014 0.000 0.750 182 E HN 0.279 nan 8.360 nan 0.000 0.452 183 L N 1.571 122.809 121.223 0.024 0.000 2.043 183 L HA -0.220 4.120 4.340 -0.000 0.000 0.212 183 L C 2.485 179.360 176.870 0.007 0.000 1.075 183 L CA 2.083 56.965 54.840 0.071 0.000 0.752 183 L CB -0.443 41.712 42.059 0.161 0.000 0.891 183 L HN 0.056 nan 8.230 nan 0.000 0.432 184 R N -1.375 118.970 120.500 -0.258 0.000 2.090 184 R HA -0.188 4.152 4.340 -0.000 0.000 0.228 184 R C 2.321 178.454 176.300 -0.279 0.000 1.110 184 R CA 1.388 57.071 56.100 -0.695 0.000 0.973 184 R CB -0.247 29.447 30.300 -1.011 0.000 0.869 184 R HN 0.383 nan 8.270 nan 0.000 0.440 185 Q N 0.533 120.251 119.800 -0.137 0.000 2.172 185 Q HA 0.013 4.353 4.340 -0.000 0.000 0.200 185 Q C 1.813 177.858 176.000 0.075 0.000 0.964 185 Q CA 1.403 57.184 55.803 -0.036 0.000 0.855 185 Q CB -0.036 28.690 28.738 -0.021 0.000 0.918 185 Q HN 0.468 nan 8.270 nan 0.000 0.444 186 I N 0.418 121.063 120.570 0.124 0.000 2.226 186 I HA -0.290 3.879 4.170 -0.000 0.000 0.245 186 I C 1.423 177.779 176.117 0.398 0.000 1.100 186 I CA 1.331 62.806 61.300 0.293 0.000 1.374 186 I CB -0.232 37.900 38.000 0.220 0.000 1.057 186 I HN 0.181 nan 8.210 nan 0.000 0.413 187 D N 0.949 121.510 120.400 0.268 0.000 2.097 187 D HA -0.125 4.515 4.640 -0.000 0.000 0.197 187 D C 2.266 178.664 176.300 0.164 0.000 0.984 187 D CA 1.563 55.724 54.000 0.267 0.000 0.826 187 D CB -0.282 40.662 40.800 0.240 0.000 0.973 187 D HN 0.328 nan 8.370 nan 0.000 0.460 188 A N 1.350 124.211 122.820 0.069 0.000 1.851 188 A HA -0.220 4.100 4.320 -0.000 0.000 0.216 188 A C 1.905 179.616 177.584 0.212 0.000 1.195 188 A CA 2.056 54.124 52.037 0.051 0.000 0.622 188 A CB -0.699 18.260 19.000 -0.069 0.000 0.831 188 A HN 0.041 nan 8.150 nan 0.000 0.444 189 D N -0.916 119.575 120.400 0.153 0.000 2.104 189 D HA -0.131 4.509 4.640 -0.000 0.000 0.194 189 D C 1.586 177.880 176.300 -0.010 0.000 0.994 189 D CA 1.183 55.219 54.000 0.061 0.000 0.830 189 D CB -0.486 40.318 40.800 0.007 0.000 0.959 189 D HN 0.457 nan 8.370 nan 0.000 0.452 190 F N 0.149 120.118 119.950 0.033 0.000 2.269 190 F HA -0.124 4.403 4.527 -0.000 0.000 0.301 190 F C 2.363 178.107 175.800 -0.093 0.000 1.082 190 F CA 0.712 58.691 58.000 -0.034 0.000 1.360 190 F CB -0.137 38.821 39.000 -0.070 0.000 1.041 190 F HN -0.054 nan 8.300 nan 0.000 0.512 191 M N -1.070 118.589 119.600 0.098 0.000 2.236 191 M HA -0.078 4.402 4.480 -0.000 0.000 0.266 191 M C 2.297 178.576 176.300 -0.035 0.000 1.070 191 M CA 1.050 56.371 55.300 0.036 0.000 1.137 191 M CB -1.230 31.433 32.600 0.105 0.000 1.378 191 M HN 0.246 nan 8.290 nan 0.000 0.426 192 L N 0.976 122.177 121.223 -0.036 0.000 2.017 192 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 192 L C 2.221 178.984 176.870 -0.178 0.000 1.073 192 L CA 1.930 56.657 54.840 -0.188 0.000 0.745 192 L CB -0.564 41.384 42.059 -0.185 0.000 0.894 192 L HN 0.168 nan 8.230 nan 0.000 0.432 193 K N -0.982 119.311 120.400 -0.179 0.000 2.152 193 K HA -0.148 4.172 4.320 -0.000 0.000 0.206 193 K C 1.907 178.365 176.600 -0.236 0.000 1.048 193 K CA 1.565 57.725 56.287 -0.212 0.000 0.933 193 K CB -0.307 32.018 32.500 -0.293 0.000 0.721 193 K HN 0.306 nan 8.250 nan 0.000 0.447 194 V N 1.642 121.401 119.914 -0.258 0.000 2.379 194 V HA -0.208 3.912 4.120 -0.000 0.000 0.245 194 V C 1.938 177.837 176.094 -0.325 0.000 1.044 194 V CA 1.653 63.706 62.300 -0.413 0.000 1.036 194 V CB -0.410 31.190 31.823 -0.370 0.000 0.664 194 V HN 0.328 nan 8.190 nan 0.000 0.453 195 E N 0.381 120.454 120.200 -0.212 0.000 2.058 195 E HA -0.225 4.125 4.350 -0.000 0.000 0.194 195 E C 2.252 178.769 176.600 -0.138 0.000 0.997 195 E CA 1.514 57.818 56.400 -0.160 0.000 0.801 195 E CB -0.285 29.322 29.700 -0.155 0.000 0.746 195 E HN 0.484 nan 8.360 nan 0.000 0.450 196 L N 0.621 121.759 121.223 -0.142 0.000 2.017 196 L HA -0.186 4.154 4.340 -0.000 0.000 0.208 196 L C 2.672 179.506 176.870 -0.060 0.000 1.073 196 L CA 1.117 55.897 54.840 -0.100 0.000 0.745 196 L CB -0.587 41.407 42.059 -0.110 0.000 0.894 196 L HN 0.158 nan 8.230 nan 0.000 0.432 197 A N 0.225 122.984 122.820 -0.102 0.000 1.933 197 A HA -0.203 4.117 4.320 -0.000 0.000 0.218 197 A C 2.431 180.024 177.584 0.015 0.000 1.175 197 A CA 2.203 54.225 52.037 -0.025 0.000 0.628 197 A CB -0.920 18.033 19.000 -0.079 0.000 0.814 197 A HN 0.564 nan 8.150 nan 0.000 0.444 198 T N -2.956 111.549 114.554 -0.081 0.000 2.737 198 T HA -0.144 4.206 4.350 -0.000 0.000 0.265 198 T C 1.860 176.561 174.700 0.002 0.000 1.038 198 T CA 1.956 64.055 62.100 -0.002 0.000 1.144 198 T CB -1.206 67.637 68.868 -0.041 0.000 0.866 198 T HN 0.321 nan 8.240 nan 0.000 0.434 199 T N 1.132 115.681 114.554 -0.008 0.000 2.597 199 T HA -0.239 4.111 4.350 -0.000 0.000 0.267 199 T C 1.813 176.543 174.700 0.051 0.000 1.053 199 T CA 2.140 64.246 62.100 0.011 0.000 1.165 199 T CB -0.746 68.125 68.868 0.005 0.000 0.863 199 T HN 0.654 nan 8.240 nan 0.000 0.427 200 H N 0.696 119.746 119.070 -0.032 0.000 2.353 200 H HA 0.056 4.612 4.556 -0.000 0.000 0.300 200 H C 2.045 177.360 175.328 -0.022 0.000 1.090 200 H CA 1.128 57.162 56.048 -0.024 0.000 1.327 200 H CB -0.711 29.038 29.762 -0.021 0.000 1.383 200 H HN 0.189 nan 8.280 nan 0.000 0.508 201 L N 0.067 121.216 121.223 -0.123 0.000 2.127 201 L HA -0.161 4.179 4.340 -0.000 0.000 0.211 201 L C 2.264 179.021 176.870 -0.187 0.000 1.089 201 L CA 1.825 56.551 54.840 -0.190 0.000 0.757 201 L CB -0.733 41.289 42.059 -0.062 0.000 0.899 201 L HN 0.241 nan 8.230 nan 0.000 0.434 202 S N -1.320 114.314 115.700 -0.109 0.000 2.356 202 S HA -0.194 4.276 4.470 -0.000 0.000 0.223 202 S C 1.810 176.358 174.600 -0.087 0.000 1.032 202 S CA 1.747 59.893 58.200 -0.090 0.000 1.005 202 S CB -0.777 62.397 63.200 -0.044 0.000 0.867 202 S HN 0.569 nan 8.310 nan 0.000 0.449 203 T N 2.996 117.508 114.554 -0.070 0.000 2.635 203 T HA -0.089 4.261 4.350 -0.000 0.000 0.267 203 T C 1.891 176.538 174.700 -0.088 0.000 1.040 203 T CA 1.315 63.388 62.100 -0.046 0.000 1.156 203 T CB -0.355 68.521 68.868 0.014 0.000 0.863 203 T HN 0.181 nan 8.240 nan 0.000 0.430 204 M N 0.801 120.284 119.600 -0.195 0.000 2.108 204 M HA -0.073 4.407 4.480 -0.000 0.000 0.261 204 M C 2.501 178.718 176.300 -0.139 0.000 1.066 204 M CA 1.192 56.379 55.300 -0.187 0.000 1.107 204 M CB -1.352 31.068 32.600 -0.300 0.000 1.356 204 M HN 0.153 nan 8.290 nan 0.000 0.406 205 V N 0.062 119.858 119.914 -0.197 0.000 2.295 205 V HA -0.266 3.854 4.120 -0.000 0.000 0.246 205 V C 2.495 178.580 176.094 -0.015 0.000 1.049 205 V CA 1.611 63.788 62.300 -0.205 0.000 1.024 205 V CB -0.697 30.917 31.823 -0.348 0.000 0.648 205 V HN 0.443 nan 8.190 nan 0.000 0.447 206 R N 0.250 120.742 120.500 -0.014 0.000 2.081 206 R HA -0.127 4.213 4.340 -0.000 0.000 0.235 206 R C 2.474 178.812 176.300 0.064 0.000 1.131 206 R CA 1.504 57.627 56.100 0.037 0.000 0.960 206 R CB -0.718 29.595 30.300 0.020 0.000 0.856 206 R HN 0.535 nan 8.270 nan 0.000 0.436 207 A N 0.897 123.743 122.820 0.043 0.000 1.908 207 A HA -0.129 4.191 4.320 -0.000 0.000 0.218 207 A C 2.381 180.026 177.584 0.102 0.000 1.181 207 A CA 1.588 53.661 52.037 0.061 0.000 0.627 207 A CB -0.553 18.470 19.000 0.038 0.000 0.818 207 A HN 0.130 nan 8.150 nan 0.000 0.445 208 V N -0.034 119.955 119.914 0.124 0.000 2.548 208 V HA -0.216 3.904 4.120 -0.000 0.000 0.249 208 V C 2.349 178.593 176.094 0.250 0.000 1.055 208 V CA 1.683 64.106 62.300 0.205 0.000 1.065 208 V CB -0.700 31.294 31.823 0.286 0.000 0.681 208 V HN 0.552 nan 8.190 nan 0.000 0.462 209 I N 0.843 121.553 120.570 0.233 0.000 2.163 209 I HA -0.281 3.889 4.170 -0.000 0.000 0.243 209 I C 2.448 178.694 176.117 0.214 0.000 1.085 209 I CA 2.243 63.672 61.300 0.216 0.000 1.347 209 I CB -0.477 37.626 38.000 0.172 0.000 1.044 209 I HN 0.409 nan 8.210 nan 0.000 0.408 210 N N 1.034 119.834 118.700 0.166 0.000 2.080 210 N HA -0.163 4.576 4.740 -0.000 0.000 0.189 210 N C 1.856 177.460 175.510 0.157 0.000 1.036 210 N CA 1.775 54.912 53.050 0.146 0.000 0.846 210 N CB -0.209 38.340 38.487 0.104 0.000 1.015 210 N HN 0.299 nan 8.380 nan 0.000 0.423 211 A N -0.747 122.165 122.820 0.153 0.000 1.948 211 A HA -0.194 4.126 4.320 -0.000 0.000 0.220 211 A C 2.224 179.917 177.584 0.181 0.000 1.177 211 A CA 1.554 53.676 52.037 0.142 0.000 0.636 211 A CB -1.269 17.812 19.000 0.135 0.000 0.815 211 A HN 0.628 nan 8.150 nan 0.000 0.449 212 Y N 0.203 120.574 120.300 0.119 0.000 2.109 212 Y HA -0.095 4.455 4.550 -0.000 0.000 0.285 212 Y C 2.061 178.082 175.900 0.203 0.000 1.131 212 Y CA 1.894 60.078 58.100 0.141 0.000 1.121 212 Y CB -0.269 38.260 38.460 0.113 0.000 0.987 212 Y HN 0.196 nan 8.280 nan 0.000 0.495 213 L N -0.241 121.202 121.223 0.368 0.000 2.131 213 L HA -0.248 4.092 4.340 -0.000 0.000 0.210 213 L C 2.302 179.330 176.870 0.263 0.000 1.092 213 L CA 1.125 56.162 54.840 0.328 0.000 0.759 213 L CB -0.602 41.631 42.059 0.290 0.000 0.903 213 L HN 0.335 nan 8.230 nan 0.000 0.435 214 L N -0.475 120.839 121.223 0.152 0.000 2.201 214 L HA -0.131 4.209 4.340 -0.000 0.000 0.212 214 L C 1.427 178.288 176.870 -0.014 0.000 1.105 214 L CA 0.876 55.759 54.840 0.072 0.000 0.775 214 L CB -0.280 41.811 42.059 0.052 0.000 0.913 214 L HN 0.388 nan 8.230 nan 0.000 0.440 215 N N -1.027 117.648 118.700 -0.041 0.000 2.200 215 N HA -0.015 4.724 4.740 -0.000 0.000 0.224 215 N C 1.376 176.752 175.510 -0.225 0.000 1.179 215 N CA -0.017 52.954 53.050 -0.132 0.000 0.877 215 N CB 0.383 38.824 38.487 -0.076 0.000 1.072 215 N HN 0.513 nan 8.380 nan 0.000 0.519 216 W N 1.581 122.661 121.300 -0.367 0.000 2.425 216 W HA 0.069 4.729 4.660 -0.000 0.000 0.277 216 W C 1.003 177.355 176.519 -0.280 0.000 1.231 216 W CA 0.295 57.328 57.345 -0.521 0.000 1.248 216 W CB -0.456 28.589 29.460 -0.692 0.000 1.117 216 W HN -0.081 nan 8.180 nan 0.000 0.568 217 K N 0.802 120.601 120.400 -1.001 0.000 2.057 217 K HA -0.120 4.200 4.320 -0.000 0.000 0.206 217 K C 2.206 178.557 176.600 -0.415 0.000 1.050 217 K CA 1.302 57.019 56.287 -0.950 0.000 0.935 217 K CB -0.138 31.730 32.500 -1.054 0.000 0.715 217 K HN -0.133 nan 8.250 nan 0.000 0.439 218 K N 1.009 121.216 120.400 -0.323 0.000 2.217 218 K HA -0.014 4.306 4.320 -0.000 0.000 0.202 218 K C 2.057 178.577 176.600 -0.135 0.000 1.051 218 K CA 0.703 56.874 56.287 -0.193 0.000 0.952 218 K CB -0.112 32.291 32.500 -0.161 0.000 0.736 218 K HN 0.182 nan 8.250 nan 0.000 0.453 219 L N 0.611 121.759 121.223 -0.125 0.000 2.083 219 L HA -0.190 4.150 4.340 -0.000 0.000 0.209 219 L C 2.117 178.974 176.870 -0.022 0.000 1.083 219 L CA 0.882 55.684 54.840 -0.062 0.000 0.752 219 L CB -0.387 41.644 42.059 -0.047 0.000 0.899 219 L HN 0.074 nan 8.230 nan 0.000 0.433 220 I N -1.279 119.289 120.570 -0.003 0.000 2.339 220 I HA -0.062 4.108 4.170 -0.000 0.000 0.245 220 I C 0.863 176.974 176.117 -0.010 0.000 1.096 220 I CA 0.955 62.275 61.300 0.034 0.000 1.408 220 I CB -0.661 37.406 38.000 0.112 0.000 1.092 220 I HN 0.249 nan 8.210 nan 0.000 0.423 221 Q N 2.248 122.016 119.800 -0.054 0.000 2.571 221 Q HA 0.279 4.619 4.340 -0.000 0.000 0.243 221 Q C -1.880 174.071 176.000 -0.082 0.000 1.055 221 Q CA -1.791 53.974 55.803 -0.062 0.000 0.815 221 Q CB 1.219 29.914 28.738 -0.071 0.000 1.151 221 Q HN 0.267 nan 8.270 nan 0.000 0.519 222 P HA 0.005 nan 4.420 nan 0.000 0.241 222 P C -0.203 177.057 177.300 -0.067 0.000 1.191 222 P CA 0.403 63.456 63.100 -0.077 0.000 0.771 222 P CB 0.823 32.477 31.700 -0.076 0.000 0.929 223 R N -0.296 120.169 120.500 -0.057 0.000 2.564 223 R HA 0.521 4.861 4.340 -0.000 0.000 0.284 223 R C -0.097 176.176 176.300 -0.045 0.000 1.031 223 R CA -0.273 55.798 56.100 -0.047 0.000 0.904 223 R CB 2.118 32.393 30.300 -0.041 0.000 1.199 223 R HN 0.002 nan 8.270 nan 0.000 0.443 224 T N -1.456 113.074 114.554 -0.040 0.000 2.696 224 T HA 0.907 5.257 4.350 -0.000 0.000 0.291 224 T C 0.032 174.720 174.700 -0.019 0.000 1.095 224 T CA -0.574 61.506 62.100 -0.034 0.000 1.026 224 T CB 2.160 71.003 68.868 -0.041 0.000 1.390 224 T HN 0.855 nan 8.240 nan 0.000 0.513 225 G N 0.270 109.063 108.800 -0.011 0.000 2.640 225 G HA2 0.349 4.309 3.960 -0.000 0.000 0.686 225 G HA3 0.349 4.309 3.960 -0.000 0.000 0.686 225 G C -0.455 174.439 174.900 -0.011 0.000 1.229 225 G CA -0.402 44.706 45.100 0.013 0.000 0.796 225 G HN 1.071 nan 8.290 nan 0.000 0.654 226 T N 0.199 114.739 114.554 -0.023 0.000 2.814 226 T HA 0.581 4.931 4.350 -0.000 0.000 0.284 226 T C -0.089 174.599 174.700 -0.019 0.000 0.998 226 T CA -0.407 61.619 62.100 -0.123 0.000 0.935 226 T CB 0.993 69.562 68.868 -0.497 0.000 1.167 226 T HN 0.456 nan 8.240 nan 0.000 0.545 227 D N 0.258 120.644 120.400 -0.023 0.000 2.772 227 D HA 0.162 4.801 4.640 -0.000 0.000 0.273 227 D C 0.804 177.225 176.300 0.202 0.000 1.233 227 D CA -0.259 53.845 54.000 0.174 0.000 0.984 227 D CB 0.094 40.912 40.800 0.030 0.000 1.000 227 D HN 0.473 nan 8.370 nan 0.000 0.514 228 H N 0.537 119.701 119.070 0.155 0.000 2.389 228 H HA 0.039 4.595 4.556 -0.000 0.000 0.299 228 H C 1.930 177.276 175.328 0.030 0.000 1.081 228 H CA 0.870 56.962 56.048 0.074 0.000 1.345 228 H CB 0.484 30.265 29.762 0.031 0.000 1.393 228 H HN 0.320 nan 8.280 nan 0.000 0.520 229 M N -0.063 119.599 119.600 0.104 0.000 2.374 229 M HA -0.045 4.435 4.480 -0.000 0.000 0.264 229 M C -0.104 175.977 176.300 -0.365 0.000 1.067 229 M CA 1.017 56.181 55.300 -0.226 0.000 1.103 229 M CB -0.007 32.283 32.600 -0.516 0.000 1.402 229 M HN -0.049 nan 8.290 nan 0.000 0.444 230 F N -0.869 119.098 119.950 0.028 0.000 2.443 230 F HA 0.501 5.028 4.527 -0.000 0.000 0.335 230 F C 0.335 176.141 175.800 0.009 0.000 1.104 230 F CA -0.631 57.377 58.000 0.012 0.000 1.013 230 F CB 1.547 40.548 39.000 0.002 0.000 1.136 230 F HN -0.233 nan 8.300 nan 0.000 0.470 231 S N 0.000 115.804 115.700 0.174 0.000 2.498 231 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 231 S CA 0.000 58.267 58.200 0.112 0.000 1.107 231 S CB 0.000 63.242 63.200 0.070 0.000 0.593 231 S HN 0.000 nan 8.310 nan 0.000 0.517