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 1y6q_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKIGIIGAME EEVTLLRDKI ENRQTISLGG CEIYTGQLNG TEVALLKSGI DATA SEQUENCE GKVAAALGAT LLLEHCKPDV IINTGSAGGL APTLKVGDIV VSDEARYHDA DATA SEQUENCE DVTAFGYEYG QLPGCPAGFK ADDKLIAAAE ACIAELNLNA VRGLIVSGDA DATA SEQUENCE FINGSVGLAK IRHNFPQAIA VEMEATAIAH VCHNFNVPFV VVRAISDVAD DATA SEQUENCE QQSHLSFDEF LAVAAKQSSL MVESLVQKLA HG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.289 176.300 -0.018 0.000 1.140 1 M CA 0.000 55.285 55.300 -0.024 0.000 0.988 1 M CB 0.000 32.572 32.600 -0.047 0.000 1.302 2 K N 5.846 126.240 120.400 -0.010 0.000 2.358 2 K HA 0.666 4.986 4.320 -0.000 0.000 0.260 2 K C -1.677 174.922 176.600 -0.002 0.000 0.956 2 K CA -0.552 55.733 56.287 -0.003 0.000 0.834 2 K CB 1.274 33.773 32.500 -0.001 0.000 1.102 2 K HN 0.794 nan 8.250 nan 0.000 0.431 3 I N 3.486 124.057 120.570 0.003 0.000 2.321 3 I HA 0.264 4.434 4.170 -0.000 0.000 0.291 3 I C 0.666 176.793 176.117 0.017 0.000 0.998 3 I CA -0.739 60.566 61.300 0.008 0.000 1.227 3 I CB 1.749 39.753 38.000 0.006 0.000 1.368 3 I HN 0.695 nan 8.210 nan 0.000 0.466 4 G N 7.132 115.943 108.800 0.019 0.000 2.395 4 G HA2 0.714 4.673 3.960 -0.000 0.000 0.283 4 G HA3 0.714 4.673 3.960 -0.000 0.000 0.283 4 G C -0.662 174.258 174.900 0.034 0.000 1.178 4 G CA -0.336 44.776 45.100 0.021 0.000 0.837 4 G HN 0.526 nan 8.290 nan 0.000 0.518 5 I N 1.245 121.839 120.570 0.039 0.000 2.569 5 I HA 0.388 4.558 4.170 -0.000 0.000 0.290 5 I C -0.661 175.486 176.117 0.050 0.000 1.088 5 I CA -0.564 60.765 61.300 0.049 0.000 1.047 5 I CB 2.436 40.468 38.000 0.053 0.000 1.237 5 I HN 0.217 nan 8.210 nan 0.000 0.421 6 I N 4.384 124.983 120.570 0.049 0.000 2.498 6 I HA 0.682 4.852 4.170 -0.000 0.000 0.290 6 I C 0.068 176.217 176.117 0.054 0.000 1.032 6 I CA -0.468 60.859 61.300 0.044 0.000 1.073 6 I CB 2.169 40.185 38.000 0.026 0.000 1.251 6 I HN 0.667 nan 8.210 nan 0.000 0.426 7 G N 2.786 111.622 108.800 0.061 0.000 2.591 7 G HA2 0.606 4.566 3.960 -0.000 0.000 0.306 7 G HA3 0.606 4.566 3.960 -0.000 0.000 0.306 7 G C 0.115 175.055 174.900 0.067 0.000 1.334 7 G CA -0.145 44.996 45.100 0.069 0.000 0.981 7 G HN 0.718 nan 8.290 nan 0.000 0.491 8 A N 2.113 124.977 122.820 0.073 0.000 1.850 8 A HA 0.361 4.681 4.320 -0.000 0.000 0.212 8 A C 1.365 178.995 177.584 0.077 0.000 1.208 8 A CA 0.688 52.767 52.037 0.069 0.000 0.609 8 A CB -0.332 18.714 19.000 0.077 0.000 0.860 8 A HN 0.606 nan 8.150 nan 0.000 0.448 9 M N -0.379 119.277 119.600 0.094 0.000 2.274 9 M HA 0.201 4.681 4.480 -0.000 0.000 0.344 9 M C 0.988 177.336 176.300 0.079 0.000 1.161 9 M CA -0.102 55.254 55.300 0.094 0.000 1.126 9 M CB 1.194 33.871 32.600 0.128 0.000 1.522 9 M HN 0.559 nan 8.290 nan 0.000 0.461 10 E N 1.364 121.605 120.200 0.070 0.000 2.118 10 E HA -0.263 4.086 4.350 -0.000 0.000 0.195 10 E C 1.542 178.165 176.600 0.037 0.000 0.992 10 E CA 1.855 58.290 56.400 0.058 0.000 0.804 10 E CB 0.178 29.908 29.700 0.049 0.000 0.741 10 E HN 0.708 nan 8.360 nan 0.000 0.458 11 E N 0.785 121.006 120.200 0.035 0.000 2.204 11 E HA -0.196 4.154 4.350 -0.000 0.000 0.195 11 E C 1.362 177.972 176.600 0.018 0.000 0.990 11 E CA 1.513 57.922 56.400 0.014 0.000 0.821 11 E CB 0.014 29.717 29.700 0.004 0.000 0.750 11 E HN 0.455 nan 8.360 nan 0.000 0.477 12 E N -0.916 119.309 120.200 0.042 0.000 2.371 12 E HA -0.033 4.317 4.350 -0.000 0.000 0.194 12 E C 1.596 178.220 176.600 0.040 0.000 1.012 12 E CA 0.883 57.311 56.400 0.046 0.000 0.860 12 E CB 0.516 30.260 29.700 0.073 0.000 0.811 12 E HN 0.339 nan 8.360 nan 0.000 0.502 13 V N -3.311 116.625 119.914 0.038 0.000 3.605 13 V HA 0.130 4.250 4.120 -0.000 0.000 0.284 13 V C 1.927 178.007 176.094 -0.023 0.000 1.386 13 V CA 0.572 62.891 62.300 0.031 0.000 1.053 13 V CB 0.486 32.358 31.823 0.083 0.000 0.857 13 V HN 0.032 nan 8.190 nan 0.000 0.436 14 T N 1.176 115.711 114.554 -0.031 0.000 2.746 14 T HA -0.077 4.273 4.350 -0.000 0.000 0.267 14 T C 1.756 176.413 174.700 -0.070 0.000 1.039 14 T CA 2.437 64.496 62.100 -0.068 0.000 1.142 14 T CB -0.447 68.394 68.868 -0.046 0.000 0.866 14 T HN 0.552 nan 8.240 nan 0.000 0.444 15 L N 0.307 121.505 121.223 -0.041 0.000 2.083 15 L HA -0.022 4.318 4.340 -0.000 0.000 0.209 15 L C 2.594 179.440 176.870 -0.040 0.000 1.083 15 L CA 1.087 55.906 54.840 -0.036 0.000 0.752 15 L CB -0.546 41.501 42.059 -0.020 0.000 0.899 15 L HN 0.293 nan 8.230 nan 0.000 0.433 16 L N -0.519 120.683 121.223 -0.035 0.000 2.056 16 L HA -0.168 4.172 4.340 -0.000 0.000 0.207 16 L C 2.840 179.672 176.870 -0.064 0.000 1.078 16 L CA 1.064 55.886 54.840 -0.029 0.000 0.749 16 L CB -0.500 41.558 42.059 -0.001 0.000 0.901 16 L HN 0.232 nan 8.230 nan 0.000 0.433 17 R N 0.491 120.912 120.500 -0.131 0.000 2.105 17 R HA -0.239 4.101 4.340 -0.000 0.000 0.239 17 R C 1.734 177.922 176.300 -0.188 0.000 1.135 17 R CA 2.161 58.100 56.100 -0.267 0.000 0.967 17 R CB -0.207 29.781 30.300 -0.519 0.000 0.861 17 R HN 0.313 nan 8.270 nan 0.000 0.442 18 D N -0.315 120.007 120.400 -0.130 0.000 2.178 18 D HA -0.084 4.556 4.640 -0.000 0.000 0.202 18 D C 1.330 177.595 176.300 -0.058 0.000 0.974 18 D CA 1.054 55.000 54.000 -0.089 0.000 0.841 18 D CB 0.284 41.043 40.800 -0.068 0.000 0.953 18 D HN 0.171 nan 8.370 nan 0.000 0.478 19 K N -0.324 120.049 120.400 -0.046 0.000 2.426 19 K HA 0.148 4.468 4.320 -0.000 0.000 0.193 19 K C 0.018 176.609 176.600 -0.016 0.000 1.028 19 K CA -0.018 56.254 56.287 -0.025 0.000 1.047 19 K CB 0.562 33.054 32.500 -0.014 0.000 0.821 19 K HN 0.218 nan 8.250 nan 0.000 0.513 20 I N 2.518 123.074 120.570 -0.023 0.000 2.436 20 I HA -0.008 4.162 4.170 -0.000 0.000 0.289 20 I C 0.155 176.273 176.117 0.001 0.000 1.083 20 I CA 0.205 61.504 61.300 -0.002 0.000 1.372 20 I CB 0.533 38.540 38.000 0.011 0.000 1.408 20 I HN 0.059 nan 8.210 nan 0.000 0.516 21 E N 5.757 125.963 120.200 0.009 0.000 2.250 21 E HA 0.280 4.630 4.350 -0.000 0.000 0.269 21 E C -0.018 176.593 176.600 0.018 0.000 1.018 21 E CA -0.700 55.705 56.400 0.009 0.000 0.873 21 E CB 0.735 30.439 29.700 0.008 0.000 1.134 21 E HN 0.488 nan 8.360 nan 0.000 0.403 22 N N 1.605 120.315 118.700 0.016 0.000 2.735 22 N HA -0.208 4.532 4.740 -0.000 0.000 0.248 22 N C -0.658 174.869 175.510 0.028 0.000 1.083 22 N CA 0.728 53.789 53.050 0.020 0.000 0.703 22 N CB -0.843 37.656 38.487 0.020 0.000 1.005 22 N HN 0.473 nan 8.380 nan 0.000 0.550 23 R N 1.086 121.605 120.500 0.031 0.000 2.389 23 R HA 0.189 4.529 4.340 -0.000 0.000 0.295 23 R C -0.114 176.220 176.300 0.057 0.000 1.075 23 R CA 0.396 56.526 56.100 0.050 0.000 1.005 23 R CB 0.641 30.965 30.300 0.041 0.000 0.987 23 R HN 0.179 nan 8.270 nan 0.000 0.452 24 Q N 1.518 121.363 119.800 0.075 0.000 2.423 24 Q HA 0.341 4.680 4.340 -0.000 0.000 0.278 24 Q C -1.276 174.772 176.000 0.080 0.000 1.097 24 Q CA -0.886 54.953 55.803 0.060 0.000 0.809 24 Q CB 3.026 31.782 28.738 0.030 0.000 1.391 24 Q HN 0.552 nan 8.270 nan 0.000 0.428 25 T N 1.902 116.487 114.554 0.052 0.000 2.807 25 T HA 0.602 4.952 4.350 -0.000 0.000 0.279 25 T C -0.458 174.193 174.700 -0.082 0.000 0.993 25 T CA -0.447 61.650 62.100 -0.006 0.000 0.970 25 T CB 0.605 69.514 68.868 0.069 0.000 0.950 25 T HN 0.330 nan 8.240 nan 0.000 0.441 26 I N 2.061 122.530 120.570 -0.168 0.000 2.378 26 I HA 0.387 4.557 4.170 -0.000 0.000 0.291 26 I C 0.082 176.078 176.117 -0.201 0.000 0.992 26 I CA -0.646 60.551 61.300 -0.172 0.000 1.154 26 I CB 1.858 39.736 38.000 -0.204 0.000 1.315 26 I HN 0.475 nan 8.210 nan 0.000 0.448 27 S N 7.377 122.985 115.700 -0.154 0.000 2.532 27 S HA 0.633 5.102 4.470 -0.000 0.000 0.318 27 S C -0.431 174.091 174.600 -0.130 0.000 1.083 27 S CA -0.473 57.647 58.200 -0.134 0.000 1.131 27 S CB 0.362 63.511 63.200 -0.085 0.000 0.973 27 S HN 0.355 nan 8.310 nan 0.000 0.468 28 L N 1.173 122.309 121.223 -0.145 0.000 2.388 28 L HA 0.622 4.962 4.340 -0.000 0.000 0.264 28 L C 0.935 177.754 176.870 -0.085 0.000 0.998 28 L CA -0.878 53.885 54.840 -0.127 0.000 0.817 28 L CB 1.700 43.639 42.059 -0.199 0.000 1.338 28 L HN 0.761 nan 8.230 nan 0.000 0.414 29 G N 1.524 110.291 108.800 -0.054 0.000 2.422 29 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.301 29 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.301 29 G C 0.971 175.850 174.900 -0.036 0.000 0.981 29 G CA 1.025 46.104 45.100 -0.035 0.000 0.994 29 G HN 1.482 nan 8.290 nan 0.000 0.514 30 G N -2.723 106.054 108.800 -0.039 0.000 2.168 30 G HA2 -0.061 3.899 3.960 -0.000 0.000 0.263 30 G HA3 -0.061 3.899 3.960 -0.000 0.000 0.263 30 G C 1.101 175.978 174.900 -0.038 0.000 0.977 30 G CA 1.423 46.504 45.100 -0.032 0.000 0.659 30 G HN 2.427 nan 8.290 nan 0.000 0.533 31 C N -1.655 117.610 119.300 -0.059 0.000 2.771 31 C HA 0.944 5.404 4.460 -0.000 0.000 0.333 31 C C -0.239 174.677 174.990 -0.124 0.000 1.267 31 C CA -1.396 57.580 59.018 -0.071 0.000 1.721 31 C CB 2.014 29.715 27.740 -0.066 0.000 2.222 31 C HN 0.468 nan 8.230 nan 0.000 0.485 32 E N 0.298 120.396 120.200 -0.170 0.000 2.248 32 E HA 0.754 5.103 4.350 -0.000 0.000 0.267 32 E C -1.299 174.986 176.600 -0.525 0.000 0.877 32 E CA -0.340 55.853 56.400 -0.345 0.000 0.759 32 E CB 1.713 31.210 29.700 -0.338 0.000 1.182 32 E HN 0.695 nan 8.360 nan 0.000 0.418 33 I N 3.726 123.943 120.570 -0.589 0.000 2.465 33 I HA 0.339 4.509 4.170 -0.000 0.000 0.291 33 I C -1.223 174.543 176.117 -0.585 0.000 1.014 33 I CA -0.872 60.137 61.300 -0.485 0.000 1.093 33 I CB 1.153 39.011 38.000 -0.236 0.000 1.267 33 I HN 0.511 nan 8.210 nan 0.000 0.431 34 Y N 3.434 123.725 120.300 -0.014 0.000 2.328 34 Y HA 0.443 4.993 4.550 -0.000 0.000 0.333 34 Y C 0.636 176.532 175.900 -0.006 0.000 0.958 34 Y CA -0.957 57.137 58.100 -0.010 0.000 1.167 34 Y CB 1.723 40.180 38.460 -0.006 0.000 1.151 34 Y HN 0.487 nan 8.280 nan 0.000 0.470 35 T N -0.135 114.483 114.554 0.105 0.000 2.929 35 T HA 0.949 5.299 4.350 -0.000 0.000 0.284 35 T C 0.368 175.109 174.700 0.068 0.000 1.014 35 T CA -0.095 62.044 62.100 0.066 0.000 1.051 35 T CB 1.909 70.795 68.868 0.031 0.000 1.028 35 T HN 1.096 nan 8.240 nan 0.000 0.485 36 G N 0.952 109.783 108.800 0.051 0.000 2.373 36 G HA2 0.334 4.294 3.960 -0.000 0.000 0.250 36 G HA3 0.334 4.294 3.960 -0.000 0.000 0.250 36 G C -2.024 172.899 174.900 0.038 0.000 1.304 36 G CA -0.944 44.181 45.100 0.042 0.000 0.948 36 G HN 0.862 nan 8.290 nan 0.000 0.474 37 Q N -0.649 119.172 119.800 0.035 0.000 2.337 37 Q HA 0.664 5.004 4.340 -0.000 0.000 0.266 37 Q C -1.234 174.786 176.000 0.034 0.000 1.023 37 Q CA -0.738 55.087 55.803 0.037 0.000 0.829 37 Q CB 2.806 31.566 28.738 0.037 0.000 1.306 37 Q HN 0.522 nan 8.270 nan 0.000 0.449 38 L N 3.768 125.015 121.223 0.040 0.000 2.277 38 L HA 0.388 4.728 4.340 -0.000 0.000 0.284 38 L C -0.695 176.204 176.870 0.048 0.000 1.028 38 L CA 0.068 54.929 54.840 0.036 0.000 0.835 38 L CB 0.563 42.643 42.059 0.035 0.000 1.215 38 L HN 0.619 nan 8.230 nan 0.000 0.425 39 N N 4.553 123.274 118.700 0.035 0.000 2.714 39 N HA -0.231 4.509 4.740 -0.000 0.000 0.252 39 N C 0.990 176.533 175.510 0.056 0.000 1.014 39 N CA 1.211 54.281 53.050 0.033 0.000 0.735 39 N CB -1.061 37.447 38.487 0.035 0.000 0.924 39 N HN 1.176 nan 8.380 nan 0.000 0.540 40 G N -2.422 106.413 108.800 0.058 0.000 2.176 40 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.253 40 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.253 40 G C 0.148 175.139 174.900 0.152 0.000 0.979 40 G CA 0.702 45.854 45.100 0.087 0.000 0.641 40 G HN 0.530 nan 8.290 nan 0.000 0.530 41 T N 0.639 115.271 114.554 0.131 0.000 2.823 41 T HA 0.545 4.895 4.350 -0.000 0.000 0.279 41 T C -0.170 174.557 174.700 0.046 0.000 0.998 41 T CA -0.404 61.748 62.100 0.085 0.000 0.994 41 T CB 2.206 71.105 68.868 0.051 0.000 0.960 41 T HN 0.324 nan 8.240 nan 0.000 0.448 42 E N 2.451 122.669 120.200 0.030 0.000 2.376 42 E HA 0.339 4.689 4.350 -0.000 0.000 0.266 42 E C -0.339 176.274 176.600 0.021 0.000 1.009 42 E CA -0.188 56.226 56.400 0.025 0.000 0.902 42 E CB 0.218 29.929 29.700 0.017 0.000 0.972 42 E HN 0.513 nan 8.360 nan 0.000 0.439 43 V N 0.739 120.670 119.914 0.029 0.000 3.130 43 V HA 0.961 5.081 4.120 -0.000 0.000 0.310 43 V C -0.914 175.203 176.094 0.037 0.000 1.158 43 V CA -0.724 61.595 62.300 0.032 0.000 1.029 43 V CB 1.924 33.771 31.823 0.039 0.000 1.057 43 V HN 0.708 nan 8.190 nan 0.000 0.436 44 A N 3.005 125.847 122.820 0.036 0.000 2.410 44 A HA 0.785 5.105 4.320 -0.000 0.000 0.289 44 A C -1.202 176.411 177.584 0.048 0.000 1.200 44 A CA -0.403 51.654 52.037 0.034 0.000 0.751 44 A CB 1.066 20.072 19.000 0.011 0.000 1.161 44 A HN 1.521 nan 8.150 nan 0.000 0.459 45 L N 3.329 124.606 121.223 0.091 0.000 2.272 45 L HA 0.779 5.119 4.340 -0.000 0.000 0.289 45 L C -0.898 176.036 176.870 0.107 0.000 1.032 45 L CA -0.590 54.329 54.840 0.131 0.000 0.810 45 L CB 1.280 43.468 42.059 0.213 0.000 1.205 45 L HN 0.652 nan 8.230 nan 0.000 0.422 46 L N 5.250 126.510 121.223 0.061 0.000 2.322 46 L HA 0.527 4.867 4.340 -0.000 0.000 0.281 46 L C -0.685 176.215 176.870 0.051 0.000 1.014 46 L CA -0.286 54.556 54.840 0.004 0.000 0.815 46 L CB 1.085 43.130 42.059 -0.023 0.000 1.247 46 L HN 0.666 nan 8.230 nan 0.000 0.421 47 K N 2.933 123.358 120.400 0.043 0.000 2.281 47 K HA 0.283 4.603 4.320 -0.000 0.000 0.272 47 K C 0.410 177.023 176.600 0.022 0.000 1.048 47 K CA 0.314 56.647 56.287 0.077 0.000 0.898 47 K CB 1.238 33.822 32.500 0.139 0.000 1.128 47 K HN 0.897 nan 8.250 nan 0.000 0.460 48 S N 2.499 118.214 115.700 0.024 0.000 2.475 48 S HA 0.247 4.717 4.470 -0.000 0.000 0.224 48 S C 0.826 175.431 174.600 0.010 0.000 1.042 48 S CA 0.383 58.586 58.200 0.005 0.000 0.935 48 S CB -0.084 63.117 63.200 0.002 0.000 0.801 48 S HN 0.936 nan 8.310 nan 0.000 0.509 49 G N 0.694 109.509 108.800 0.026 0.000 2.541 49 G HA2 0.002 3.962 3.960 -0.000 0.000 0.686 49 G HA3 0.002 3.962 3.960 -0.000 0.000 0.686 49 G C -0.863 174.055 174.900 0.030 0.000 1.286 49 G CA -0.604 44.511 45.100 0.026 0.000 0.894 49 G HN 0.465 nan 8.290 nan 0.000 0.575 50 I N 1.605 122.193 120.570 0.031 0.000 2.472 50 I HA 0.563 4.733 4.170 -0.000 0.000 0.290 50 I C 1.159 177.291 176.117 0.024 0.000 1.016 50 I CA 0.823 62.144 61.300 0.035 0.000 1.348 50 I CB 1.049 39.070 38.000 0.036 0.000 1.417 50 I HN 2.118 nan 8.210 nan 0.000 0.521 51 G N 4.594 113.412 108.800 0.030 0.000 2.699 51 G HA2 -0.193 3.766 3.960 -0.000 0.000 0.686 51 G HA3 -0.193 3.766 3.960 -0.000 0.000 0.686 51 G C 0.102 175.007 174.900 0.008 0.000 1.301 51 G CA -0.453 44.659 45.100 0.020 0.000 0.816 51 G HN 0.691 nan 8.290 nan 0.000 0.595 52 K N -0.290 120.111 120.400 0.002 0.000 2.009 52 K HA -0.040 4.280 4.320 -0.000 0.000 0.210 52 K C 2.669 179.250 176.600 -0.033 0.000 1.049 52 K CA 1.906 58.190 56.287 -0.005 0.000 0.929 52 K CB -0.313 32.176 32.500 -0.019 0.000 0.714 52 K HN 0.358 nan 8.250 nan 0.000 0.440 53 V N 1.187 121.075 119.914 -0.043 0.000 2.358 53 V HA -0.247 3.873 4.120 -0.000 0.000 0.246 53 V C 2.310 178.381 176.094 -0.037 0.000 1.047 53 V CA 2.006 64.276 62.300 -0.050 0.000 1.035 53 V CB -0.650 31.144 31.823 -0.048 0.000 0.658 53 V HN 0.406 nan 8.190 nan 0.000 0.452 54 A N 0.012 122.817 122.820 -0.024 0.000 1.877 54 A HA -0.144 4.175 4.320 -0.000 0.000 0.216 54 A C 2.424 179.996 177.584 -0.020 0.000 1.186 54 A CA 2.182 54.209 52.037 -0.018 0.000 0.620 54 A CB -0.827 18.169 19.000 -0.006 0.000 0.822 54 A HN 0.570 nan 8.150 nan 0.000 0.443 55 A N -0.211 122.598 122.820 -0.019 0.000 1.902 55 A HA 0.167 4.487 4.320 -0.000 0.000 0.217 55 A C 2.513 180.072 177.584 -0.042 0.000 1.181 55 A CA 2.117 54.139 52.037 -0.024 0.000 0.623 55 A CB -1.035 17.953 19.000 -0.020 0.000 0.818 55 A HN 1.053 nan 8.150 nan 0.000 0.443 56 A N -0.117 122.671 122.820 -0.054 0.000 1.865 56 A HA -0.111 4.209 4.320 -0.000 0.000 0.217 56 A C 2.244 179.801 177.584 -0.045 0.000 1.191 56 A CA 1.582 53.576 52.037 -0.071 0.000 0.623 56 A CB -0.774 18.166 19.000 -0.100 0.000 0.826 56 A HN 0.661 nan 8.150 nan 0.000 0.444 57 L N -0.561 120.640 121.223 -0.037 0.000 1.989 57 L HA -0.148 4.192 4.340 -0.000 0.000 0.211 57 L C 2.508 179.365 176.870 -0.022 0.000 1.071 57 L CA 2.017 56.843 54.840 -0.023 0.000 0.749 57 L CB -0.795 41.250 42.059 -0.023 0.000 0.890 57 L HN 0.417 nan 8.230 nan 0.000 0.431 58 G N -1.040 107.743 108.800 -0.028 0.000 2.418 58 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.217 58 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.217 58 G C 1.625 176.502 174.900 -0.037 0.000 1.158 58 G CA 0.776 45.857 45.100 -0.032 0.000 0.771 58 G HN 0.614 nan 8.290 nan 0.000 0.545 59 A N 0.305 123.101 122.820 -0.041 0.000 1.933 59 A HA -0.020 4.300 4.320 -0.000 0.000 0.218 59 A C 2.535 180.071 177.584 -0.081 0.000 1.175 59 A CA 2.455 54.460 52.037 -0.054 0.000 0.628 59 A CB -0.914 18.053 19.000 -0.054 0.000 0.814 59 A HN 0.307 nan 8.150 nan 0.000 0.444 60 T N 0.556 115.080 114.554 -0.050 0.000 2.746 60 T HA -0.086 4.264 4.350 -0.000 0.000 0.267 60 T C 1.808 176.456 174.700 -0.087 0.000 1.039 60 T CA 1.472 63.538 62.100 -0.058 0.000 1.142 60 T CB -0.377 68.515 68.868 0.040 0.000 0.866 60 T HN 0.379 nan 8.240 nan 0.000 0.444 61 L N 0.264 121.477 121.223 -0.017 0.000 2.056 61 L HA -0.033 4.307 4.340 -0.000 0.000 0.207 61 L C 2.476 179.377 176.870 0.052 0.000 1.078 61 L CA 0.712 55.597 54.840 0.074 0.000 0.749 61 L CB -0.604 41.489 42.059 0.057 0.000 0.901 61 L HN 0.209 nan 8.230 nan 0.000 0.433 62 L N 0.048 121.253 121.223 -0.030 0.000 2.012 62 L HA -0.225 4.114 4.340 -0.000 0.000 0.210 62 L C 2.344 179.159 176.870 -0.092 0.000 1.073 62 L CA 1.819 56.632 54.840 -0.045 0.000 0.748 62 L CB -0.443 41.583 42.059 -0.054 0.000 0.891 62 L HN 0.101 nan 8.230 nan 0.000 0.431 63 L N -1.019 120.085 121.223 -0.198 0.000 2.056 63 L HA -0.149 4.191 4.340 -0.000 0.000 0.207 63 L C 2.668 179.344 176.870 -0.324 0.000 1.078 63 L CA 1.123 55.766 54.840 -0.329 0.000 0.749 63 L CB -0.842 40.826 42.059 -0.652 0.000 0.901 63 L HN 0.307 nan 8.230 nan 0.000 0.433 64 E N -0.317 119.693 120.200 -0.318 0.000 2.031 64 E HA -0.195 4.155 4.350 -0.000 0.000 0.193 64 E C 2.152 178.579 176.600 -0.288 0.000 0.994 64 E CA 1.298 57.523 56.400 -0.293 0.000 0.800 64 E CB -0.214 29.315 29.700 -0.286 0.000 0.752 64 E HN 0.591 nan 8.360 nan 0.000 0.447 65 H N -1.505 117.505 119.070 -0.101 0.000 2.512 65 H HA 0.078 4.634 4.556 -0.000 0.000 0.279 65 H C 1.748 177.038 175.328 -0.065 0.000 0.999 65 H CA 0.792 56.797 56.048 -0.072 0.000 1.283 65 H CB 0.410 30.132 29.762 -0.068 0.000 1.421 65 H HN 0.200 nan 8.280 nan 0.000 0.554 66 C N -0.289 119.025 119.300 0.024 0.000 3.364 66 C HA 0.148 4.608 4.460 -0.000 0.000 0.340 66 C C 0.862 175.836 174.990 -0.027 0.000 1.336 66 C CA -0.488 58.532 59.018 0.002 0.000 1.778 66 C CB 0.638 28.378 27.740 0.001 0.000 2.398 66 C HN 0.399 nan 8.230 nan 0.000 0.667 67 K N 0.695 121.058 120.400 -0.062 0.000 3.451 67 K HA -0.157 4.163 4.320 -0.000 0.000 0.273 67 K C -2.471 174.106 176.600 -0.039 0.000 0.944 67 K CA 0.272 56.519 56.287 -0.067 0.000 0.734 67 K CB -1.349 31.121 32.500 -0.049 0.000 1.437 67 K HN 0.481 nan 8.250 nan 0.000 0.454 68 P HA 0.033 nan 4.420 nan 0.000 0.272 68 P C 0.185 177.480 177.300 -0.008 0.000 1.230 68 P CA -0.141 62.949 63.100 -0.016 0.000 0.788 68 P CB 0.674 32.367 31.700 -0.012 0.000 0.949 69 D N -0.431 119.969 120.400 0.001 0.000 2.162 69 D HA -0.001 4.639 4.640 -0.000 0.000 0.203 69 D C 0.874 177.185 176.300 0.020 0.000 0.967 69 D CA 1.343 55.347 54.000 0.008 0.000 0.840 69 D CB 0.211 41.012 40.800 0.001 0.000 0.972 69 D HN 0.311 nan 8.370 nan 0.000 0.482 70 V N -2.245 117.682 119.914 0.022 0.000 3.159 70 V HA 0.532 4.652 4.120 -0.000 0.000 0.308 70 V C -1.022 175.102 176.094 0.049 0.000 1.190 70 V CA -1.082 61.242 62.300 0.040 0.000 1.037 70 V CB 3.030 34.868 31.823 0.025 0.000 1.060 70 V HN -0.223 nan 8.190 nan 0.000 0.437 71 I N 2.393 123.014 120.570 0.086 0.000 2.465 71 I HA 0.563 4.733 4.170 -0.000 0.000 0.291 71 I C -0.636 175.551 176.117 0.117 0.000 1.014 71 I CA -0.649 60.707 61.300 0.094 0.000 1.093 71 I CB 1.835 39.898 38.000 0.106 0.000 1.267 71 I HN 0.634 nan 8.210 nan 0.000 0.431 72 I N 5.630 126.252 120.570 0.086 0.000 2.389 72 I HA 0.300 4.469 4.170 -0.000 0.000 0.288 72 I C 0.200 176.370 176.117 0.089 0.000 0.999 72 I CA -0.459 60.892 61.300 0.085 0.000 1.129 72 I CB 1.659 39.690 38.000 0.053 0.000 1.288 72 I HN 0.534 nan 8.210 nan 0.000 0.444 73 N N 4.485 123.253 118.700 0.112 0.000 2.422 73 N HA 0.285 5.025 4.740 -0.000 0.000 0.266 73 N C -0.786 174.772 175.510 0.080 0.000 1.007 73 N CA -0.053 53.052 53.050 0.091 0.000 0.941 73 N CB 1.310 39.856 38.487 0.098 0.000 1.115 73 N HN 0.539 nan 8.380 nan 0.000 0.492 74 T N 1.775 116.370 114.554 0.068 0.000 2.949 74 T HA 0.829 5.178 4.350 -0.000 0.000 0.287 74 T C 0.006 174.748 174.700 0.071 0.000 1.034 74 T CA 0.425 62.563 62.100 0.064 0.000 1.018 74 T CB 1.272 70.173 68.868 0.055 0.000 1.135 74 T HN 0.841 nan 8.240 nan 0.000 0.532 75 G N 1.214 110.056 108.800 0.071 0.000 2.315 75 G HA2 0.258 4.218 3.960 -0.000 0.000 0.296 75 G HA3 0.258 4.218 3.960 -0.000 0.000 0.296 75 G C -0.342 174.616 174.900 0.097 0.000 1.289 75 G CA -0.039 45.113 45.100 0.087 0.000 0.996 75 G HN 1.301 nan 8.290 nan 0.000 0.487 76 S N -0.619 115.163 115.700 0.137 0.000 2.686 76 S HA 0.998 5.467 4.470 -0.000 0.000 0.270 76 S C 0.329 175.035 174.600 0.178 0.000 1.194 76 S CA 0.812 59.110 58.200 0.164 0.000 0.990 76 S CB 1.677 65.022 63.200 0.242 0.000 1.029 76 S HN 2.632 nan 8.310 nan 0.000 0.560 77 A N -0.585 122.344 122.820 0.181 0.000 2.583 77 A HA 0.676 4.996 4.320 -0.000 0.000 0.292 77 A C -0.297 177.358 177.584 0.118 0.000 1.045 77 A CA -0.505 51.614 52.037 0.138 0.000 0.672 77 A CB 0.360 19.413 19.000 0.087 0.000 1.283 77 A HN 1.514 nan 8.150 nan 0.000 0.419 78 G N 0.278 109.112 108.800 0.056 0.000 2.320 78 G HA2 0.571 4.531 3.960 -0.000 0.000 0.300 78 G HA3 0.571 4.531 3.960 -0.000 0.000 0.300 78 G C 0.373 175.274 174.900 0.002 0.000 1.126 78 G CA 0.326 45.430 45.100 0.007 0.000 0.896 78 G HN 1.404 nan 8.290 nan 0.000 0.436 79 G N 0.968 109.773 108.800 0.010 0.000 2.403 79 G HA2 0.424 4.384 3.960 -0.000 0.000 0.259 79 G HA3 0.424 4.384 3.960 -0.000 0.000 0.259 79 G C 0.677 175.573 174.900 -0.007 0.000 1.244 79 G CA -0.516 44.586 45.100 0.003 0.000 0.849 79 G HN 0.555 nan 8.290 nan 0.000 0.532 80 L N 1.658 122.878 121.223 -0.005 0.000 2.547 80 L HA 0.289 4.629 4.340 -0.000 0.000 0.218 80 L C 1.881 178.752 176.870 0.002 0.000 1.048 80 L CA 0.057 54.894 54.840 -0.005 0.000 0.859 80 L CB -0.096 41.961 42.059 -0.004 0.000 1.128 80 L HN 0.564 nan 8.230 nan 0.000 0.483 81 A N 1.739 124.562 122.820 0.005 0.000 2.488 81 A HA 0.209 4.528 4.320 -0.000 0.000 0.249 81 A C -1.215 176.369 177.584 0.001 0.000 1.083 81 A CA -0.949 51.091 52.037 0.006 0.000 0.768 81 A CB -0.277 18.727 19.000 0.007 0.000 1.017 81 A HN 0.083 nan 8.150 nan 0.000 0.496 82 P HA -0.220 nan 4.420 nan 0.000 0.218 82 P C 1.127 178.424 177.300 -0.004 0.000 1.146 82 P CA 2.164 65.263 63.100 -0.001 0.000 0.820 82 P CB -0.200 31.500 31.700 0.000 0.000 0.778 83 T N -4.018 110.533 114.554 -0.005 0.000 3.107 83 T HA 0.175 4.525 4.350 -0.000 0.000 0.249 83 T C 0.925 175.617 174.700 -0.013 0.000 1.096 83 T CA -0.244 61.851 62.100 -0.008 0.000 1.012 83 T CB -0.611 68.253 68.868 -0.006 0.000 0.977 83 T HN -0.032 nan 8.240 nan 0.000 0.527 84 L N 1.592 122.808 121.223 -0.013 0.000 2.416 84 L HA 0.434 4.774 4.340 -0.000 0.000 0.272 84 L C 0.350 177.201 176.870 -0.032 0.000 1.161 84 L CA -0.145 54.684 54.840 -0.018 0.000 0.845 84 L CB 0.650 42.702 42.059 -0.011 0.000 1.119 84 L HN 0.124 nan 8.230 nan 0.000 0.464 85 K N 1.536 121.908 120.400 -0.047 0.000 2.444 85 K HA 0.460 4.780 4.320 -0.000 0.000 0.252 85 K C -1.116 175.417 176.600 -0.111 0.000 0.993 85 K CA -1.066 55.173 56.287 -0.080 0.000 0.847 85 K CB 2.466 34.916 32.500 -0.082 0.000 1.340 85 K HN 0.134 nan 8.250 nan 0.000 0.446 86 V N 1.791 121.588 119.914 -0.195 0.000 2.681 86 V HA -0.019 4.101 4.120 -0.000 0.000 0.306 86 V C 1.383 177.358 176.094 -0.197 0.000 1.077 86 V CA 2.259 64.397 62.300 -0.271 0.000 1.224 86 V CB 0.168 31.580 31.823 -0.685 0.000 0.879 86 V HN 1.164 nan 8.190 nan 0.000 0.494 87 G N 3.848 112.582 108.800 -0.111 0.000 2.284 87 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.230 87 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.230 87 G C 0.013 174.891 174.900 -0.036 0.000 1.021 87 G CA 0.061 45.123 45.100 -0.063 0.000 0.619 87 G HN 0.669 nan 8.290 nan 0.000 0.510 88 D N 1.398 121.774 120.400 -0.040 0.000 2.382 88 D HA 0.430 5.070 4.640 -0.000 0.000 0.240 88 D C 1.046 177.342 176.300 -0.006 0.000 1.146 88 D CA -0.040 53.947 54.000 -0.022 0.000 0.897 88 D CB 0.654 41.440 40.800 -0.025 0.000 1.197 88 D HN 0.181 nan 8.370 nan 0.000 0.432 89 I N 1.546 122.115 120.570 -0.001 0.000 2.428 89 I HA 0.149 4.319 4.170 -0.000 0.000 0.289 89 I C 0.314 176.437 176.117 0.011 0.000 1.019 89 I CA -0.684 60.621 61.300 0.008 0.000 1.351 89 I CB 0.848 38.852 38.000 0.007 0.000 1.412 89 I HN 0.056 nan 8.210 nan 0.000 0.513 90 V N 4.827 124.752 119.914 0.019 0.000 2.540 90 V HA 0.714 4.834 4.120 -0.000 0.000 0.302 90 V C -0.389 175.720 176.094 0.024 0.000 1.035 90 V CA -0.707 61.605 62.300 0.021 0.000 0.873 90 V CB 1.752 33.591 31.823 0.026 0.000 0.992 90 V HN 0.371 nan 8.190 nan 0.000 0.428 91 V N 3.937 123.862 119.914 0.018 0.000 2.495 91 V HA 0.569 4.689 4.120 -0.000 0.000 0.298 91 V C 0.520 176.623 176.094 0.016 0.000 1.031 91 V CA -0.163 62.145 62.300 0.014 0.000 0.871 91 V CB 2.102 33.925 31.823 -0.000 0.000 0.988 91 V HN 1.180 nan 8.190 nan 0.000 0.432 92 S N 1.888 117.602 115.700 0.024 0.000 2.528 92 S HA 0.246 4.716 4.470 -0.000 0.000 0.277 92 S C 0.265 174.860 174.600 -0.008 0.000 1.297 92 S CA -0.469 57.754 58.200 0.038 0.000 1.052 92 S CB 1.237 64.503 63.200 0.111 0.000 0.917 92 S HN 0.692 nan 8.310 nan 0.000 0.492 93 D N 1.355 121.761 120.400 0.010 0.000 2.277 93 D HA 0.201 4.841 4.640 -0.000 0.000 0.209 93 D C 0.533 176.846 176.300 0.021 0.000 0.970 93 D CA 0.806 54.803 54.000 -0.006 0.000 0.874 93 D CB 0.300 41.107 40.800 0.012 0.000 0.982 93 D HN 0.877 nan 8.370 nan 0.000 0.504 94 E N -1.062 119.186 120.200 0.079 0.000 2.416 94 E HA 0.569 4.919 4.350 -0.000 0.000 0.280 94 E C -1.952 174.756 176.600 0.179 0.000 1.055 94 E CA -0.824 55.672 56.400 0.159 0.000 0.825 94 E CB 1.753 31.517 29.700 0.105 0.000 1.312 94 E HN -0.100 nan 8.360 nan 0.000 0.452 95 A N 2.660 125.619 122.820 0.232 0.000 2.371 95 A HA 0.838 5.158 4.320 -0.000 0.000 0.311 95 A C -1.037 176.581 177.584 0.057 0.000 1.068 95 A CA -0.566 51.538 52.037 0.110 0.000 0.744 95 A CB 1.334 20.372 19.000 0.064 0.000 1.239 95 A HN 0.546 nan 8.150 nan 0.000 0.435 96 R N 0.554 121.004 120.500 -0.083 0.000 2.725 96 R HA 0.407 4.747 4.340 -0.000 0.000 0.277 96 R C -1.678 174.501 176.300 -0.200 0.000 0.987 96 R CA -0.610 55.410 56.100 -0.134 0.000 0.901 96 R CB 1.910 32.141 30.300 -0.116 0.000 1.207 96 R HN 0.743 nan 8.270 nan 0.000 0.463 97 Y N 1.940 122.245 120.300 0.008 0.000 2.436 97 Y HA 0.007 4.557 4.550 -0.000 0.000 0.336 97 Y C 1.556 177.446 175.900 -0.016 0.000 1.049 97 Y CA -0.025 58.047 58.100 -0.047 0.000 1.294 97 Y CB 0.584 39.031 38.460 -0.021 0.000 1.179 97 Y HN 0.763 nan 8.280 nan 0.000 0.520 98 H N -0.836 118.312 119.070 0.131 0.000 2.548 98 H HA 0.021 4.577 4.556 -0.000 0.000 0.265 98 H C 0.344 175.955 175.328 0.472 0.000 0.969 98 H CA 0.689 56.923 56.048 0.310 0.000 1.155 98 H CB 0.146 29.990 29.762 0.137 0.000 1.394 98 H HN 0.601 nan 8.280 nan 0.000 0.570 99 D N 0.225 120.607 120.400 -0.030 0.000 2.501 99 D HA 0.267 4.907 4.640 -0.000 0.000 0.224 99 D C 0.110 176.373 176.300 -0.062 0.000 1.202 99 D CA -0.284 53.726 54.000 0.016 0.000 0.829 99 D CB -0.240 40.464 40.800 -0.160 0.000 1.023 99 D HN 0.422 nan 8.370 nan 0.000 0.499 100 A N 0.338 123.080 122.820 -0.129 0.000 2.276 100 A HA 0.538 4.858 4.320 -0.000 0.000 0.316 100 A C -0.951 176.394 177.584 -0.398 0.000 1.229 100 A CA -0.606 51.302 52.037 -0.215 0.000 0.851 100 A CB 1.025 19.930 19.000 -0.159 0.000 1.165 100 A HN 0.071 nan 8.150 nan 0.000 0.513 101 D N 2.492 122.744 120.400 -0.247 0.000 2.386 101 D HA 0.374 5.014 4.640 -0.000 0.000 0.247 101 D C -0.823 175.468 176.300 -0.014 0.000 1.336 101 D CA -0.171 53.704 54.000 -0.207 0.000 0.976 101 D CB 1.372 42.145 40.800 -0.044 0.000 1.257 101 D HN 0.126 nan 8.370 nan 0.000 0.570 102 V N 3.462 123.402 119.914 0.044 0.000 2.909 102 V HA 0.065 4.184 4.120 -0.000 0.000 0.362 102 V C 1.971 178.256 176.094 0.317 0.000 1.356 102 V CA 0.397 62.819 62.300 0.202 0.000 1.195 102 V CB 0.202 32.096 31.823 0.119 0.000 1.256 102 V HN 0.693 nan 8.190 nan 0.000 0.567 103 T N -1.711 112.961 114.554 0.196 0.000 3.007 103 T HA -0.089 4.261 4.350 -0.000 0.000 0.270 103 T C 1.944 176.698 174.700 0.089 0.000 1.107 103 T CA 1.336 63.539 62.100 0.171 0.000 1.118 103 T CB -0.022 68.945 68.868 0.166 0.000 0.889 103 T HN 0.493 nan 8.240 nan 0.000 0.506 104 A N 0.900 123.736 122.820 0.027 0.000 2.019 104 A HA 0.160 4.480 4.320 -0.000 0.000 0.219 104 A C 1.547 178.904 177.584 -0.379 0.000 1.164 104 A CA 0.812 52.729 52.037 -0.199 0.000 0.644 104 A CB -0.898 17.912 19.000 -0.317 0.000 0.805 104 A HN 0.608 nan 8.150 nan 0.000 0.449 105 F N -1.148 118.866 119.950 0.106 0.000 2.641 105 F HA 0.401 4.927 4.527 -0.000 0.000 0.302 105 F C 1.689 177.431 175.800 -0.096 0.000 1.098 105 F CA 0.541 58.585 58.000 0.072 0.000 1.318 105 F CB 0.347 39.485 39.000 0.231 0.000 1.035 105 F HN 0.325 nan 8.300 nan 0.000 0.551 106 G N -0.770 108.040 108.800 0.017 0.000 2.157 106 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.239 106 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.239 106 G C -0.031 174.748 174.900 -0.202 0.000 0.982 106 G CA -0.523 44.509 45.100 -0.113 0.000 0.650 106 G HN 0.299 nan 8.290 nan 0.000 0.527 107 Y N 0.660 121.013 120.300 0.089 0.000 2.300 107 Y HA 0.530 5.080 4.550 -0.000 0.000 0.328 107 Y C 1.034 176.967 175.900 0.056 0.000 1.270 107 Y CA -0.277 57.859 58.100 0.059 0.000 1.352 107 Y CB 0.590 39.082 38.460 0.053 0.000 1.286 107 Y HN 0.266 nan 8.280 nan 0.000 0.536 108 E N 0.997 121.311 120.200 0.189 0.000 2.398 108 E HA -0.032 4.318 4.350 -0.000 0.000 0.263 108 E C -1.170 175.535 176.600 0.176 0.000 1.046 108 E CA -0.438 56.052 56.400 0.150 0.000 0.908 108 E CB 0.422 30.191 29.700 0.115 0.000 0.963 108 E HN 0.609 nan 8.360 nan 0.000 0.431 109 Y N 2.889 123.247 120.300 0.097 0.000 2.610 109 Y HA 0.157 4.707 4.550 -0.000 0.000 0.332 109 Y C 1.248 177.281 175.900 0.222 0.000 1.201 109 Y CA 1.868 60.040 58.100 0.120 0.000 1.465 109 Y CB 0.629 39.107 38.460 0.029 0.000 1.283 109 Y HN 0.757 nan 8.280 nan 0.000 0.563 110 G N 3.514 112.122 108.800 -0.320 0.000 2.225 110 G HA2 -0.323 3.636 3.960 -0.000 0.000 0.254 110 G HA3 -0.323 3.636 3.960 -0.000 0.000 0.254 110 G C 0.165 175.148 174.900 0.139 0.000 0.988 110 G CA 0.276 45.436 45.100 0.099 0.000 0.625 110 G HN 0.805 nan 8.290 nan 0.000 0.527 111 Q N 0.853 120.698 119.800 0.075 0.000 2.256 111 Q HA 0.607 4.947 4.340 -0.000 0.000 0.254 111 Q C -0.376 175.615 176.000 -0.015 0.000 0.916 111 Q CA -0.848 54.991 55.803 0.061 0.000 0.932 111 Q CB 0.535 29.321 28.738 0.081 0.000 1.207 111 Q HN 0.140 nan 8.270 nan 0.000 0.426 112 L N 6.112 127.317 121.223 -0.030 0.000 2.307 112 L HA 0.512 4.852 4.340 -0.000 0.000 0.282 112 L C -2.143 174.557 176.870 -0.284 0.000 1.051 112 L CA -2.241 52.508 54.840 -0.151 0.000 0.804 112 L CB 0.796 42.832 42.059 -0.038 0.000 1.197 112 L HN 0.678 nan 8.230 nan 0.000 0.431 113 P HA 0.197 nan 4.420 nan 0.000 0.262 113 P C 0.680 177.852 177.300 -0.213 0.000 1.182 113 P CA 0.694 63.439 63.100 -0.592 0.000 0.761 113 P CB 0.617 31.890 31.700 -0.711 0.000 0.795 114 G N 0.921 109.666 108.800 -0.092 0.000 2.176 114 G HA2 -0.203 3.756 3.960 -0.000 0.000 0.232 114 G HA3 -0.203 3.756 3.960 -0.000 0.000 0.232 114 G C 0.066 174.934 174.900 -0.053 0.000 0.986 114 G CA -0.139 44.941 45.100 -0.034 0.000 0.643 114 G HN 0.673 nan 8.290 nan 0.000 0.522 115 C N 1.561 120.784 119.300 -0.128 0.000 2.779 115 C HA 0.829 5.288 4.460 -0.000 0.000 0.314 115 C C -1.875 172.923 174.990 -0.320 0.000 1.231 115 C CA -1.301 57.552 59.018 -0.275 0.000 1.652 115 C CB 2.123 29.678 27.740 -0.307 0.000 2.198 115 C HN 0.358 nan 8.230 nan 0.000 0.483 116 P HA 0.222 nan 4.420 nan 0.000 0.276 116 P C 0.187 177.206 177.300 -0.468 0.000 1.244 116 P CA 0.111 62.954 63.100 -0.427 0.000 0.801 116 P CB 0.708 32.114 31.700 -0.490 0.000 1.006 117 A N 1.912 124.588 122.820 -0.241 0.000 1.986 117 A HA 0.080 4.399 4.320 -0.000 0.000 0.220 117 A C 1.221 178.680 177.584 -0.210 0.000 1.171 117 A CA 1.871 53.828 52.037 -0.134 0.000 0.640 117 A CB -1.156 17.834 19.000 -0.018 0.000 0.811 117 A HN 0.731 nan 8.150 nan 0.000 0.451 118 G N -2.618 105.979 108.800 -0.339 0.000 2.660 118 G HA2 0.540 4.500 3.960 -0.000 0.000 0.294 118 G HA3 0.540 4.500 3.960 -0.000 0.000 0.294 118 G C -1.128 173.489 174.900 -0.472 0.000 1.369 118 G CA -0.766 44.151 45.100 -0.304 0.000 0.912 118 G HN 0.057 nan 8.290 nan 0.000 0.479 119 F N 0.624 120.548 119.950 -0.043 0.000 2.427 119 F HA 0.495 5.022 4.527 -0.000 0.000 0.346 119 F C 0.726 176.658 175.800 0.220 0.000 1.120 119 F CA -0.676 57.353 58.000 0.048 0.000 1.033 119 F CB 2.311 41.279 39.000 -0.054 0.000 1.126 119 F HN -0.004 nan 8.300 nan 0.000 0.462 120 K N 2.438 123.056 120.400 0.363 0.000 2.227 120 K HA 0.660 4.980 4.320 -0.000 0.000 0.280 120 K C -0.083 176.588 176.600 0.119 0.000 1.041 120 K CA -0.603 55.816 56.287 0.221 0.000 0.905 120 K CB 1.379 33.944 32.500 0.107 0.000 1.068 120 K HN 0.741 nan 8.250 nan 0.000 0.470 121 A N 2.580 125.271 122.820 -0.215 0.000 2.366 121 A HA 0.049 4.369 4.320 -0.000 0.000 0.249 121 A C -0.352 176.994 177.584 -0.396 0.000 1.084 121 A CA -0.335 51.191 52.037 -0.852 0.000 0.794 121 A CB 0.284 18.865 19.000 -0.698 0.000 1.034 121 A HN 0.820 nan 8.150 nan 0.000 0.491 122 D N 0.010 120.172 120.400 -0.396 0.000 2.390 122 D HA 0.153 4.793 4.640 -0.000 0.000 0.249 122 D C 0.448 176.672 176.300 -0.127 0.000 1.144 122 D CA -0.042 53.851 54.000 -0.178 0.000 0.880 122 D CB 0.630 41.351 40.800 -0.132 0.000 1.182 122 D HN 0.427 nan 8.370 nan 0.000 0.451 123 D N 3.090 123.445 120.400 -0.075 0.000 2.123 123 D HA -0.161 4.478 4.640 -0.000 0.000 0.196 123 D C 1.543 177.815 176.300 -0.046 0.000 0.992 123 D CA 1.190 55.158 54.000 -0.053 0.000 0.833 123 D CB 0.189 40.970 40.800 -0.032 0.000 0.954 123 D HN 0.506 nan 8.370 nan 0.000 0.455 124 K N 0.315 120.690 120.400 -0.041 0.000 2.026 124 K HA -0.042 4.278 4.320 -0.000 0.000 0.208 124 K C 2.405 178.981 176.600 -0.039 0.000 1.048 124 K CA 0.531 56.799 56.287 -0.033 0.000 0.929 124 K CB -0.173 32.311 32.500 -0.025 0.000 0.713 124 K HN 0.157 nan 8.250 nan 0.000 0.439 125 L N 0.923 122.114 121.223 -0.054 0.000 2.042 125 L HA -0.204 4.135 4.340 -0.000 0.000 0.210 125 L C 2.419 179.255 176.870 -0.057 0.000 1.076 125 L CA 1.257 56.062 54.840 -0.057 0.000 0.749 125 L CB -0.559 41.450 42.059 -0.084 0.000 0.893 125 L HN 0.197 nan 8.230 nan 0.000 0.432 126 I N -0.118 120.410 120.570 -0.069 0.000 2.252 126 I HA -0.254 3.916 4.170 -0.000 0.000 0.245 126 I C 2.835 178.931 176.117 -0.034 0.000 1.102 126 I CA 1.091 62.357 61.300 -0.056 0.000 1.385 126 I CB -0.442 37.520 38.000 -0.063 0.000 1.064 126 I HN 0.191 nan 8.210 nan 0.000 0.414 127 A N 0.876 123.678 122.820 -0.030 0.000 1.877 127 A HA -0.162 4.157 4.320 -0.000 0.000 0.216 127 A C 2.569 180.144 177.584 -0.016 0.000 1.186 127 A CA 1.863 53.888 52.037 -0.020 0.000 0.620 127 A CB -0.902 18.087 19.000 -0.018 0.000 0.822 127 A HN 0.416 nan 8.150 nan 0.000 0.443 128 A N -0.137 122.672 122.820 -0.017 0.000 1.908 128 A HA 0.109 4.429 4.320 -0.000 0.000 0.218 128 A C 2.504 180.082 177.584 -0.009 0.000 1.181 128 A CA 2.273 54.303 52.037 -0.012 0.000 0.627 128 A CB -1.031 17.961 19.000 -0.014 0.000 0.818 128 A HN 1.092 nan 8.150 nan 0.000 0.445 129 A N -0.564 122.248 122.820 -0.013 0.000 1.902 129 A HA -0.145 4.175 4.320 -0.000 0.000 0.217 129 A C 1.936 179.516 177.584 -0.006 0.000 1.181 129 A CA 1.677 53.709 52.037 -0.008 0.000 0.623 129 A CB -0.430 18.563 19.000 -0.012 0.000 0.818 129 A HN 0.447 nan 8.150 nan 0.000 0.443 130 E N -0.040 120.155 120.200 -0.009 0.000 2.153 130 E HA -0.132 4.218 4.350 -0.000 0.000 0.194 130 E C 2.267 178.865 176.600 -0.004 0.000 0.988 130 E CA 1.211 57.608 56.400 -0.006 0.000 0.811 130 E CB -0.504 29.191 29.700 -0.008 0.000 0.746 130 E HN 0.593 nan 8.360 nan 0.000 0.466 131 A N 0.478 123.296 122.820 -0.003 0.000 1.929 131 A HA -0.139 4.181 4.320 -0.000 0.000 0.216 131 A C 2.600 180.185 177.584 0.002 0.000 1.176 131 A CA 1.128 53.164 52.037 -0.001 0.000 0.628 131 A CB -0.722 18.278 19.000 -0.000 0.000 0.816 131 A HN 0.326 nan 8.150 nan 0.000 0.444 132 C N -0.635 118.667 119.300 0.002 0.000 2.453 132 C HA -0.051 4.409 4.460 -0.000 0.000 0.277 132 C C 2.523 177.515 174.990 0.003 0.000 1.262 132 C CA 0.838 59.859 59.018 0.005 0.000 1.718 132 C CB -1.333 26.411 27.740 0.006 0.000 2.031 132 C HN 0.629 nan 8.230 nan 0.000 0.480 133 I N 1.470 122.041 120.570 0.002 0.000 2.151 133 I HA -0.294 3.876 4.170 -0.000 0.000 0.243 133 I C 2.737 178.854 176.117 0.000 0.000 1.080 133 I CA 1.860 63.160 61.300 0.001 0.000 1.339 133 I CB -0.510 37.490 38.000 -0.000 0.000 1.039 133 I HN 0.330 nan 8.210 nan 0.000 0.409 134 A N 0.326 123.146 122.820 0.000 0.000 1.855 134 A HA -0.219 4.101 4.320 -0.000 0.000 0.215 134 A C 2.170 179.754 177.584 0.001 0.000 1.191 134 A CA 1.634 53.671 52.037 -0.000 0.000 0.613 134 A CB -0.659 18.341 19.000 -0.000 0.000 0.829 134 A HN 0.438 nan 8.150 nan 0.000 0.442 135 E N -0.407 119.794 120.200 0.002 0.000 2.209 135 E HA -0.125 4.225 4.350 -0.000 0.000 0.196 135 E C 1.338 177.939 176.600 0.002 0.000 0.993 135 E CA 0.994 57.396 56.400 0.003 0.000 0.819 135 E CB -0.204 29.498 29.700 0.005 0.000 0.745 135 E HN 0.608 nan 8.360 nan 0.000 0.477 136 L N 0.061 121.285 121.223 0.002 0.000 2.640 136 L HA 0.134 4.474 4.340 -0.000 0.000 0.230 136 L C 0.348 177.218 176.870 -0.000 0.000 1.123 136 L CA -0.295 54.546 54.840 0.002 0.000 0.900 136 L CB 0.024 42.084 42.059 0.002 0.000 1.146 136 L HN 0.099 nan 8.230 nan 0.000 0.484 137 N N 0.921 119.621 118.700 -0.001 0.000 2.740 137 N HA -0.199 4.541 4.740 -0.000 0.000 0.248 137 N C -0.555 174.953 175.510 -0.003 0.000 1.062 137 N CA 0.499 53.548 53.050 -0.002 0.000 0.704 137 N CB -1.214 37.272 38.487 -0.002 0.000 0.968 137 N HN 0.249 nan 8.380 nan 0.000 0.547 138 L N -0.234 120.987 121.223 -0.003 0.000 2.379 138 L HA 0.369 4.709 4.340 -0.000 0.000 0.269 138 L C 0.904 177.771 176.870 -0.006 0.000 1.084 138 L CA -0.872 53.966 54.840 -0.004 0.000 0.802 138 L CB 0.918 42.975 42.059 -0.002 0.000 1.175 138 L HN 0.256 nan 8.230 nan 0.000 0.448 139 N N 1.383 120.078 118.700 -0.008 0.000 2.422 139 N HA 0.611 5.351 4.740 -0.000 0.000 0.266 139 N C -1.147 174.358 175.510 -0.007 0.000 1.007 139 N CA -0.175 52.870 53.050 -0.009 0.000 0.941 139 N CB 1.369 39.848 38.487 -0.013 0.000 1.115 139 N HN 0.712 nan 8.380 nan 0.000 0.492 140 A N 2.239 125.056 122.820 -0.004 0.000 2.527 140 A HA 0.794 5.114 4.320 -0.000 0.000 0.293 140 A C -1.381 176.202 177.584 -0.001 0.000 1.117 140 A CA -0.587 51.449 52.037 -0.002 0.000 0.723 140 A CB 1.430 20.430 19.000 0.000 0.000 1.313 140 A HN 0.412 nan 8.150 nan 0.000 0.411 141 V N 0.549 120.464 119.914 0.002 0.000 2.789 141 V HA 0.670 4.789 4.120 -0.000 0.000 0.311 141 V C -0.140 175.958 176.094 0.007 0.000 1.073 141 V CA -0.634 61.668 62.300 0.004 0.000 0.921 141 V CB 1.922 33.748 31.823 0.005 0.000 1.009 141 V HN 1.028 nan 8.190 nan 0.000 0.426 142 R N 1.897 122.401 120.500 0.006 0.000 2.589 142 R HA 0.851 5.191 4.340 -0.000 0.000 0.293 142 R C 0.053 176.359 176.300 0.011 0.000 0.963 142 R CA 0.552 56.656 56.100 0.006 0.000 0.905 142 R CB 1.941 32.241 30.300 0.001 0.000 1.144 142 R HN 1.113 nan 8.270 nan 0.000 0.459 143 G N 2.288 111.097 108.800 0.016 0.000 2.373 143 G HA2 0.075 4.034 3.960 -0.000 0.000 0.250 143 G HA3 0.075 4.034 3.960 -0.000 0.000 0.250 143 G C -1.954 172.965 174.900 0.033 0.000 1.304 143 G CA -0.626 44.488 45.100 0.023 0.000 0.948 143 G HN 0.596 nan 8.290 nan 0.000 0.474 144 L N 1.101 122.346 121.223 0.038 0.000 2.360 144 L HA 0.716 5.055 4.340 -0.000 0.000 0.276 144 L C -0.073 176.809 176.870 0.019 0.000 1.121 144 L CA -0.159 54.703 54.840 0.037 0.000 0.845 144 L CB 0.191 42.281 42.059 0.050 0.000 1.143 144 L HN 0.397 nan 8.230 nan 0.000 0.452 145 I N 6.303 126.883 120.570 0.017 0.000 2.389 145 I HA 0.330 4.500 4.170 -0.000 0.000 0.288 145 I C -0.535 175.557 176.117 -0.041 0.000 0.999 145 I CA -0.979 60.324 61.300 0.005 0.000 1.129 145 I CB 1.819 39.844 38.000 0.041 0.000 1.288 145 I HN 0.489 nan 8.210 nan 0.000 0.444 146 V N 2.638 122.512 119.914 -0.066 0.000 2.472 146 V HA 0.645 4.764 4.120 -0.000 0.000 0.290 146 V C 0.005 176.149 176.094 0.082 0.000 1.037 146 V CA -0.174 62.071 62.300 -0.091 0.000 0.908 146 V CB 1.424 33.108 31.823 -0.231 0.000 0.985 146 V HN 0.677 nan 8.190 nan 0.000 0.454 147 S N 2.714 118.460 115.700 0.078 0.000 2.578 147 S HA 0.990 5.460 4.470 -0.000 0.000 0.301 147 S C 0.209 174.801 174.600 -0.013 0.000 1.091 147 S CA -0.055 58.208 58.200 0.105 0.000 1.032 147 S CB 1.707 64.936 63.200 0.049 0.000 1.064 147 S HN 1.565 nan 8.310 nan 0.000 0.508 148 G N 0.116 108.892 108.800 -0.039 0.000 2.623 148 G HA2 0.473 4.433 3.960 -0.000 0.000 0.290 148 G HA3 0.473 4.433 3.960 -0.000 0.000 0.290 148 G C -1.661 173.227 174.900 -0.019 0.000 1.437 148 G CA -0.633 44.304 45.100 -0.272 0.000 0.798 148 G HN 0.491 nan 8.290 nan 0.000 0.488 149 D N 0.536 120.918 120.400 -0.030 0.000 2.690 149 D HA 0.515 5.154 4.640 -0.000 0.000 0.236 149 D C 0.498 176.836 176.300 0.063 0.000 1.218 149 D CA 0.484 54.495 54.000 0.018 0.000 0.829 149 D CB 0.632 41.425 40.800 -0.011 0.000 1.009 149 D HN 0.670 nan 8.370 nan 0.000 0.482 150 A N 0.314 123.204 122.820 0.117 0.000 2.422 150 A HA 0.505 4.825 4.320 -0.000 0.000 0.302 150 A C -1.099 176.582 177.584 0.163 0.000 1.041 150 A CA -0.793 51.330 52.037 0.143 0.000 0.708 150 A CB 1.031 20.125 19.000 0.157 0.000 1.257 150 A HN 0.137 nan 8.150 nan 0.000 0.414 151 F N 4.380 124.337 119.950 0.011 0.000 2.445 151 F HA 0.477 5.004 4.527 -0.000 0.000 0.359 151 F C -0.090 175.712 175.800 0.003 0.000 1.101 151 F CA -0.728 57.259 58.000 -0.022 0.000 1.177 151 F CB 0.403 39.350 39.000 -0.087 0.000 1.110 151 F HN 0.387 nan 8.300 nan 0.000 0.522 152 I N 6.092 126.350 120.570 -0.520 0.000 2.496 152 I HA 0.041 4.211 4.170 -0.000 0.000 0.285 152 I C 0.281 176.166 176.117 -0.387 0.000 1.080 152 I CA 0.130 61.223 61.300 -0.344 0.000 1.404 152 I CB 0.645 38.478 38.000 -0.279 0.000 1.403 152 I HN 0.727 nan 8.210 nan 0.000 0.539 153 N N 4.454 123.085 118.700 -0.114 0.000 2.646 153 N HA 0.295 5.035 4.740 -0.000 0.000 0.303 153 N C 0.475 175.995 175.510 0.016 0.000 1.921 153 N CA 0.184 53.236 53.050 0.003 0.000 0.872 153 N CB 0.484 39.056 38.487 0.142 0.000 1.327 153 N HN 0.943 nan 8.380 nan 0.000 0.492 154 G N 0.871 109.661 108.800 -0.017 0.000 2.601 154 G HA2 -0.313 3.646 3.960 -0.000 0.000 0.252 154 G HA3 -0.313 3.646 3.960 -0.000 0.000 0.252 154 G C 0.088 174.990 174.900 0.003 0.000 1.294 154 G CA 0.027 45.126 45.100 -0.001 0.000 0.912 154 G HN 0.871 nan 8.290 nan 0.000 0.574 155 S N -3.438 112.268 115.700 0.009 0.000 3.525 155 S HA -0.279 4.191 4.470 -0.000 0.000 0.629 155 S C 1.849 176.452 174.600 0.004 0.000 2.621 155 S CA 2.534 60.740 58.200 0.010 0.000 3.752 155 S CB -1.369 61.840 63.200 0.016 0.000 0.260 155 S HN 2.155 nan 8.310 nan 0.000 1.214 156 V N 2.264 122.182 119.914 0.007 0.000 2.358 156 V HA -0.003 4.117 4.120 -0.000 0.000 0.246 156 V C 2.711 178.809 176.094 0.007 0.000 1.047 156 V CA 2.705 65.007 62.300 0.004 0.000 1.035 156 V CB -1.630 30.196 31.823 0.006 0.000 0.658 156 V HN 0.992 nan 8.190 nan 0.000 0.452 157 G N -0.030 108.778 108.800 0.013 0.000 2.440 157 G HA2 -0.263 3.696 3.960 -0.000 0.000 0.218 157 G HA3 -0.263 3.696 3.960 -0.000 0.000 0.218 157 G C 1.583 176.471 174.900 -0.020 0.000 1.154 157 G CA 1.217 46.326 45.100 0.014 0.000 0.767 157 G HN 0.453 nan 8.290 nan 0.000 0.552 158 L N 1.228 122.434 121.223 -0.029 0.000 2.109 158 L HA 0.278 4.618 4.340 -0.000 0.000 0.207 158 L C 2.994 179.855 176.870 -0.015 0.000 1.086 158 L CA 1.970 56.785 54.840 -0.041 0.000 0.760 158 L CB -0.677 41.361 42.059 -0.035 0.000 0.910 158 L HN 0.215 nan 8.230 nan 0.000 0.437 159 A N -0.562 122.256 122.820 -0.003 0.000 1.933 159 A HA -0.253 4.067 4.320 -0.000 0.000 0.218 159 A C 2.460 180.058 177.584 0.023 0.000 1.175 159 A CA 1.920 53.962 52.037 0.008 0.000 0.628 159 A CB -0.595 18.404 19.000 -0.002 0.000 0.814 159 A HN 0.495 nan 8.150 nan 0.000 0.444 160 K N -0.388 120.020 120.400 0.013 0.000 2.097 160 K HA -0.045 4.275 4.320 -0.000 0.000 0.205 160 K C 1.796 178.443 176.600 0.077 0.000 1.050 160 K CA 1.333 57.634 56.287 0.023 0.000 0.938 160 K CB -0.268 32.253 32.500 0.034 0.000 0.718 160 K HN 0.526 nan 8.250 nan 0.000 0.442 161 I N 0.825 121.433 120.570 0.063 0.000 2.202 161 I HA -0.272 3.897 4.170 -0.000 0.000 0.242 161 I C 2.379 178.584 176.117 0.147 0.000 1.091 161 I CA 0.866 62.238 61.300 0.120 0.000 1.368 161 I CB -0.183 37.776 38.000 -0.069 0.000 1.058 161 I HN 0.127 nan 8.210 nan 0.000 0.410 162 R N 0.032 120.576 120.500 0.073 0.000 2.091 162 R HA -0.243 4.096 4.340 -0.000 0.000 0.238 162 R C 2.201 178.519 176.300 0.030 0.000 1.136 162 R CA 1.792 57.925 56.100 0.055 0.000 0.959 162 R CB -1.293 29.028 30.300 0.034 0.000 0.856 162 R HN 0.518 nan 8.270 nan 0.000 0.437 163 H N 1.230 120.261 119.070 -0.064 0.000 2.293 163 H HA -0.024 4.532 4.556 -0.000 0.000 0.300 163 H C 1.639 176.837 175.328 -0.217 0.000 1.082 163 H CA 2.104 58.078 56.048 -0.123 0.000 1.308 163 H CB -0.009 29.670 29.762 -0.139 0.000 1.375 163 H HN 0.120 nan 8.280 nan 0.000 0.495 164 N N -0.455 118.060 118.700 -0.308 0.000 2.300 164 N HA -0.065 4.675 4.740 -0.000 0.000 0.179 164 N C -0.486 174.460 175.510 -0.941 0.000 1.016 164 N CA 0.769 53.372 53.050 -0.745 0.000 0.876 164 N CB 0.417 38.318 38.487 -0.977 0.000 0.979 164 N HN 0.306 nan 8.380 nan 0.000 0.432 165 F N 0.571 120.506 119.950 -0.025 0.000 2.710 165 F HA 0.345 4.872 4.527 -0.000 0.000 0.345 165 F C -1.706 174.086 175.800 -0.014 0.000 1.362 165 F CA -1.646 56.357 58.000 0.005 0.000 1.175 165 F CB 1.620 40.655 39.000 0.059 0.000 1.561 165 F HN -0.151 nan 8.300 nan 0.000 0.593 166 P HA -0.197 nan 4.420 nan 0.000 0.219 166 P C 0.628 177.960 177.300 0.054 0.000 1.146 166 P CA 1.520 64.639 63.100 0.030 0.000 0.808 166 P CB 0.396 32.082 31.700 -0.025 0.000 0.779 167 Q N -0.898 118.950 119.800 0.080 0.000 2.282 167 Q HA 0.295 4.635 4.340 -0.000 0.000 0.206 167 Q C 0.667 176.712 176.000 0.076 0.000 0.878 167 Q CA -0.412 55.431 55.803 0.066 0.000 0.944 167 Q CB 0.325 29.096 28.738 0.056 0.000 1.100 167 Q HN 0.140 nan 8.270 nan 0.000 0.509 168 A N 1.541 124.425 122.820 0.108 0.000 2.546 168 A HA 0.057 4.377 4.320 -0.000 0.000 0.243 168 A C 1.083 178.690 177.584 0.038 0.000 1.063 168 A CA 0.114 52.192 52.037 0.068 0.000 0.757 168 A CB -0.158 18.878 19.000 0.060 0.000 0.991 168 A HN 0.544 nan 8.150 nan 0.000 0.503 169 I N -0.593 119.992 120.570 0.025 0.000 3.427 169 I HA 0.557 4.727 4.170 -0.000 0.000 0.288 169 I C 0.671 176.794 176.117 0.011 0.000 1.249 169 I CA 0.694 62.004 61.300 0.018 0.000 1.421 169 I CB 0.053 38.064 38.000 0.018 0.000 1.086 169 I HN 0.635 nan 8.210 nan 0.000 0.448 170 A N 0.393 123.217 122.820 0.007 0.000 2.608 170 A HA 0.729 5.049 4.320 -0.000 0.000 0.292 170 A C -1.494 176.087 177.584 -0.005 0.000 1.066 170 A CA -0.404 51.635 52.037 0.003 0.000 0.676 170 A CB 1.742 20.753 19.000 0.019 0.000 1.277 170 A HN 0.093 nan 8.150 nan 0.000 0.413 171 V N 0.861 120.767 119.914 -0.013 0.000 2.789 171 V HA 0.900 5.020 4.120 -0.000 0.000 0.311 171 V C -0.757 175.348 176.094 0.019 0.000 1.073 171 V CA 0.120 62.414 62.300 -0.009 0.000 0.921 171 V CB 1.808 33.584 31.823 -0.078 0.000 1.009 171 V HN 1.510 nan 8.190 nan 0.000 0.426 172 E N 5.273 125.512 120.200 0.064 0.000 2.233 172 E HA 0.531 4.881 4.350 -0.000 0.000 0.223 172 E C -0.601 176.062 176.600 0.104 0.000 1.048 172 E CA -0.584 55.864 56.400 0.080 0.000 0.883 172 E CB 1.093 30.844 29.700 0.085 0.000 1.925 172 E HN 0.428 nan 8.360 nan 0.000 0.460 173 M N -0.630 119.025 119.600 0.093 0.000 2.327 173 M HA 0.386 4.865 4.480 -0.000 0.000 0.365 173 M C -0.200 176.136 176.300 0.059 0.000 0.992 173 M CA 0.229 55.578 55.300 0.083 0.000 0.985 173 M CB 0.780 33.432 32.600 0.087 0.000 1.673 173 M HN 0.480 nan 8.290 nan 0.000 0.586 174 E N 0.153 120.381 120.200 0.047 0.000 2.550 174 E HA 0.320 4.670 4.350 -0.000 0.000 0.206 174 E C 1.836 178.425 176.600 -0.020 0.000 0.845 174 E CA 0.624 57.037 56.400 0.021 0.000 1.461 174 E CB 0.050 29.765 29.700 0.026 0.000 1.452 174 E HN 0.282 nan 8.360 nan 0.000 0.780 175 A N 0.876 123.685 122.820 -0.017 0.000 1.896 175 A HA -0.289 4.031 4.320 -0.000 0.000 0.220 175 A C 2.225 179.688 177.584 -0.201 0.000 1.206 175 A CA 2.624 54.623 52.037 -0.063 0.000 0.647 175 A CB -1.335 17.666 19.000 0.001 0.000 0.828 175 A HN 0.276 nan 8.150 nan 0.000 0.455 176 T N -0.059 114.364 114.554 -0.218 0.000 2.915 176 T HA 0.119 4.469 4.350 -0.000 0.000 0.269 176 T C 2.083 176.487 174.700 -0.492 0.000 1.071 176 T CA 1.289 63.113 62.100 -0.460 0.000 1.132 176 T CB -0.340 68.139 68.868 -0.649 0.000 0.878 176 T HN 0.639 nan 8.240 nan 0.000 0.479 177 A N 1.271 123.991 122.820 -0.167 0.000 1.897 177 A HA 0.070 4.390 4.320 -0.000 0.000 0.215 177 A C 2.241 179.697 177.584 -0.213 0.000 1.181 177 A CA 0.896 52.889 52.037 -0.073 0.000 0.620 177 A CB -0.647 18.354 19.000 0.002 0.000 0.821 177 A HN 0.492 nan 8.150 nan 0.000 0.443 178 I N -0.085 120.348 120.570 -0.229 0.000 2.179 178 I HA -0.284 3.886 4.170 -0.000 0.000 0.242 178 I C 3.000 178.862 176.117 -0.424 0.000 1.088 178 I CA 1.075 62.231 61.300 -0.240 0.000 1.357 178 I CB -0.390 37.506 38.000 -0.173 0.000 1.051 178 I HN 0.346 nan 8.210 nan 0.000 0.409 179 A N 0.032 122.405 122.820 -0.745 0.000 1.892 179 A HA -0.336 3.984 4.320 -0.000 0.000 0.218 179 A C 2.247 179.292 177.584 -0.898 0.000 1.188 179 A CA 2.277 53.599 52.037 -1.191 0.000 0.631 179 A CB -1.331 16.853 19.000 -1.360 0.000 0.822 179 A HN 0.610 nan 8.150 nan 0.000 0.447 180 H N -1.033 117.309 119.070 -1.214 0.000 2.353 180 H HA -0.094 4.462 4.556 -0.000 0.000 0.300 180 H C 1.913 177.091 175.328 -0.249 0.000 1.090 180 H CA 1.458 56.913 56.048 -0.989 0.000 1.327 180 H CB 0.091 29.461 29.762 -0.653 0.000 1.383 180 H HN 0.222 nan 8.280 nan 0.000 0.508 181 V N -0.146 119.740 119.914 -0.047 0.000 2.358 181 V HA -0.280 3.840 4.120 -0.000 0.000 0.246 181 V C 2.769 178.997 176.094 0.223 0.000 1.047 181 V CA 1.473 63.831 62.300 0.096 0.000 1.035 181 V CB -0.471 31.374 31.823 0.037 0.000 0.658 181 V HN 0.677 nan 8.190 nan 0.000 0.452 182 C N -0.430 118.920 119.300 0.083 0.000 2.425 182 C HA -0.181 4.279 4.460 -0.000 0.000 0.277 182 C C 2.732 177.857 174.990 0.226 0.000 1.280 182 C CA 1.487 60.597 59.018 0.152 0.000 1.744 182 C CB -1.203 26.586 27.740 0.083 0.000 1.989 182 C HN 0.788 nan 8.230 nan 0.000 0.491 183 H N 1.487 120.625 119.070 0.114 0.000 2.321 183 H HA -0.096 4.460 4.556 -0.000 0.000 0.300 183 H C 1.886 177.297 175.328 0.138 0.000 1.087 183 H CA 2.181 58.340 56.048 0.185 0.000 1.319 183 H CB -0.277 29.663 29.762 0.298 0.000 1.379 183 H HN 0.345 nan 8.280 nan 0.000 0.501 184 N N -0.549 118.261 118.700 0.185 0.000 2.289 184 N HA -0.110 4.630 4.740 -0.000 0.000 0.184 184 N C 0.537 175.881 175.510 -0.277 0.000 1.016 184 N CA 1.034 54.053 53.050 -0.051 0.000 0.872 184 N CB -0.124 38.327 38.487 -0.060 0.000 0.973 184 N HN 0.371 nan 8.380 nan 0.000 0.433 185 F N -0.178 119.778 119.950 0.010 0.000 2.678 185 F HA 0.243 4.770 4.527 -0.000 0.000 0.305 185 F C 0.068 175.861 175.800 -0.011 0.000 1.090 185 F CA -0.444 57.554 58.000 -0.003 0.000 1.272 185 F CB -0.462 38.541 39.000 0.005 0.000 1.060 185 F HN -0.117 nan 8.300 nan 0.000 0.576 186 N N 0.022 118.779 118.700 0.095 0.000 2.738 186 N HA -0.151 4.589 4.740 -0.000 0.000 0.249 186 N C -1.260 174.317 175.510 0.112 0.000 1.047 186 N CA 0.125 53.211 53.050 0.060 0.000 0.707 186 N CB -1.328 37.172 38.487 0.022 0.000 0.937 186 N HN -0.034 nan 8.380 nan 0.000 0.545 187 V N 0.496 120.503 119.914 0.155 0.000 2.459 187 V HA 0.552 4.672 4.120 -0.000 0.000 0.295 187 V C -1.678 174.523 176.094 0.178 0.000 1.029 187 V CA -1.483 60.900 62.300 0.139 0.000 0.874 187 V CB 1.739 33.635 31.823 0.121 0.000 0.985 187 V HN 0.014 nan 8.190 nan 0.000 0.438 188 P HA 0.401 nan 4.420 nan 0.000 0.275 188 P C -1.110 176.303 177.300 0.189 0.000 1.228 188 P CA -0.051 63.132 63.100 0.138 0.000 0.786 188 P CB 0.876 32.605 31.700 0.048 0.000 0.927 189 F N 0.792 120.766 119.950 0.041 0.000 2.643 189 F HA 0.805 5.332 4.527 -0.000 0.000 0.314 189 F C -1.864 173.953 175.800 0.029 0.000 1.096 189 F CA -1.415 56.602 58.000 0.029 0.000 0.953 189 F CB 1.313 40.328 39.000 0.025 0.000 1.345 189 F HN 0.268 nan 8.300 nan 0.000 0.468 190 V N 1.752 121.586 119.914 -0.134 0.000 3.048 190 V HA 0.704 4.824 4.120 -0.000 0.000 0.303 190 V C -1.935 174.224 176.094 0.109 0.000 1.214 190 V CA -0.708 61.461 62.300 -0.218 0.000 0.984 190 V CB 2.409 34.139 31.823 -0.156 0.000 1.054 190 V HN 0.902 nan 8.190 nan 0.000 0.430 191 V N 5.894 125.877 119.914 0.115 0.000 2.384 191 V HA 0.578 4.698 4.120 -0.000 0.000 0.287 191 V C -0.482 175.655 176.094 0.072 0.000 1.020 191 V CA -0.428 61.958 62.300 0.142 0.000 0.850 191 V CB 1.706 33.636 31.823 0.178 0.000 0.987 191 V HN 0.643 nan 8.190 nan 0.000 0.436 192 V N 6.554 126.506 119.914 0.064 0.000 2.340 192 V HA 0.521 4.641 4.120 -0.000 0.000 0.277 192 V C 0.041 176.164 176.094 0.049 0.000 1.017 192 V CA -0.586 61.740 62.300 0.044 0.000 0.820 192 V CB 1.042 32.885 31.823 0.032 0.000 1.028 192 V HN 0.847 nan 8.190 nan 0.000 0.436 193 R N 2.175 122.705 120.500 0.050 0.000 2.919 193 R HA 0.939 5.279 4.340 -0.000 0.000 0.260 193 R C -0.482 175.845 176.300 0.045 0.000 1.067 193 R CA -0.635 55.498 56.100 0.055 0.000 1.003 193 R CB 2.335 32.676 30.300 0.069 0.000 1.192 193 R HN 0.681 nan 8.270 nan 0.000 0.488 194 A N 1.398 124.246 122.820 0.048 0.000 2.374 194 A HA 0.523 4.843 4.320 -0.000 0.000 0.317 194 A C -0.645 176.967 177.584 0.048 0.000 1.094 194 A CA -0.754 51.304 52.037 0.036 0.000 0.765 194 A CB 0.899 19.914 19.000 0.026 0.000 1.268 194 A HN 0.442 nan 8.150 nan 0.000 0.438 195 I N 2.642 123.230 120.570 0.030 0.000 2.517 195 I HA 0.084 4.254 4.170 -0.000 0.000 0.285 195 I C 1.390 177.535 176.117 0.047 0.000 1.106 195 I CA 0.612 61.934 61.300 0.037 0.000 1.402 195 I CB 0.587 38.589 38.000 0.003 0.000 1.399 195 I HN 0.790 nan 8.210 nan 0.000 0.535 196 S N 3.645 119.417 115.700 0.120 0.000 2.512 196 S HA 0.210 4.680 4.470 -0.000 0.000 0.216 196 S C 0.050 174.796 174.600 0.243 0.000 1.006 196 S CA -0.210 58.094 58.200 0.174 0.000 0.915 196 S CB 0.044 63.368 63.200 0.206 0.000 0.824 196 S HN 0.771 nan 8.310 nan 0.000 0.497 197 D N -0.880 119.634 120.400 0.191 0.000 2.764 197 D HA 0.314 4.954 4.640 -0.000 0.000 0.293 197 D C -0.389 175.961 176.300 0.084 0.000 1.287 197 D CA -0.548 53.560 54.000 0.179 0.000 0.768 197 D CB 1.182 42.156 40.800 0.290 0.000 1.288 197 D HN 0.218 nan 8.370 nan 0.000 0.426 198 V N -2.703 117.245 119.914 0.058 0.000 2.982 198 V HA 0.720 4.839 4.120 -0.000 0.000 0.368 198 V C 1.270 177.357 176.094 -0.010 0.000 1.350 198 V CA 0.086 62.396 62.300 0.016 0.000 1.251 198 V CB -0.376 31.454 31.823 0.012 0.000 1.284 198 V HN 1.469 nan 8.190 nan 0.000 0.533 199 A N 0.904 123.698 122.820 -0.043 0.000 2.765 199 A HA -0.266 4.054 4.320 -0.000 0.000 0.286 199 A C 0.653 178.194 177.584 -0.071 0.000 1.457 199 A CA 1.724 53.685 52.037 -0.126 0.000 0.899 199 A CB -2.260 16.648 19.000 -0.153 0.000 0.983 199 A HN 1.104 nan 8.150 nan 0.000 0.584 200 D N -1.661 118.735 120.400 -0.006 0.000 2.507 200 D HA 0.310 4.950 4.640 -0.000 0.000 0.280 200 D C 1.019 177.348 176.300 0.048 0.000 1.219 200 D CA 0.153 54.163 54.000 0.017 0.000 1.085 200 D CB -0.241 40.577 40.800 0.029 0.000 1.134 200 D HN 0.309 nan 8.370 nan 0.000 0.583 201 Q N -1.356 118.478 119.800 0.056 0.000 2.500 201 Q HA -0.069 4.271 4.340 -0.000 0.000 0.213 201 Q C 0.739 176.806 176.000 0.112 0.000 0.974 201 Q CA 0.880 56.729 55.803 0.076 0.000 0.918 201 Q CB 0.007 28.779 28.738 0.058 0.000 0.980 201 Q HN 0.464 nan 8.270 nan 0.000 0.505 202 Q N -0.960 118.913 119.800 0.121 0.000 2.157 202 Q HA 0.079 4.418 4.340 -0.000 0.000 0.229 202 Q C 1.365 177.486 176.000 0.203 0.000 0.827 202 Q CA 0.007 55.899 55.803 0.149 0.000 1.055 202 Q CB 0.885 29.692 28.738 0.115 0.000 1.157 202 Q HN 0.240 nan 8.270 nan 0.000 0.482 203 S N -0.708 115.134 115.700 0.236 0.000 2.423 203 S HA -0.221 4.249 4.470 -0.000 0.000 0.231 203 S C 1.708 176.632 174.600 0.541 0.000 1.014 203 S CA 1.322 59.715 58.200 0.321 0.000 0.965 203 S CB -0.215 63.082 63.200 0.163 0.000 0.785 203 S HN 0.555 nan 8.310 nan 0.000 0.495 204 H N 1.647 120.956 119.070 0.397 0.000 2.326 204 H HA 0.140 4.695 4.556 -0.000 0.000 0.301 204 H C 1.976 177.420 175.328 0.193 0.000 1.081 204 H CA 1.799 57.983 56.048 0.226 0.000 1.334 204 H CB -0.620 29.202 29.762 0.100 0.000 1.385 204 H HN 0.334 nan 8.280 nan 0.000 0.504 205 L N -0.666 120.564 121.223 0.012 0.000 2.017 205 L HA -0.199 4.141 4.340 -0.000 0.000 0.208 205 L C 2.565 179.435 176.870 0.000 0.000 1.073 205 L CA 1.881 56.672 54.840 -0.082 0.000 0.745 205 L CB -0.718 41.355 42.059 0.022 0.000 0.894 205 L HN 0.410 nan 8.230 nan 0.000 0.432 206 S N -0.603 115.190 115.700 0.156 0.000 2.356 206 S HA -0.272 4.198 4.470 -0.000 0.000 0.223 206 S C 1.949 176.717 174.600 0.280 0.000 1.032 206 S CA 1.563 59.926 58.200 0.272 0.000 1.005 206 S CB -0.487 62.925 63.200 0.352 0.000 0.867 206 S HN 0.466 nan 8.310 nan 0.000 0.449 207 F N 2.216 122.268 119.950 0.170 0.000 2.126 207 F HA -0.120 4.407 4.527 -0.000 0.000 0.299 207 F C 1.949 177.751 175.800 0.003 0.000 1.096 207 F CA 2.038 60.130 58.000 0.153 0.000 1.255 207 F CB -0.456 38.676 39.000 0.220 0.000 0.997 207 F HN 0.208 nan 8.300 nan 0.000 0.479 208 D N 0.311 120.736 120.400 0.041 0.000 2.144 208 D HA -0.166 4.473 4.640 -0.000 0.000 0.199 208 D C 2.106 178.261 176.300 -0.240 0.000 0.984 208 D CA 1.619 55.546 54.000 -0.122 0.000 0.834 208 D CB -0.255 40.426 40.800 -0.197 0.000 0.955 208 D HN 0.522 nan 8.370 nan 0.000 0.465 209 E N -1.174 118.833 120.200 -0.321 0.000 2.170 209 E HA -0.025 4.325 4.350 -0.000 0.000 0.191 209 E C 0.758 176.888 176.600 -0.784 0.000 0.981 209 E CA 0.489 56.516 56.400 -0.620 0.000 0.830 209 E CB 0.126 29.276 29.700 -0.917 0.000 0.775 209 E HN 0.286 nan 8.360 nan 0.000 0.470 210 F N -0.232 119.649 119.950 -0.115 0.000 2.683 210 F HA 0.171 4.698 4.527 -0.000 0.000 0.306 210 F C 1.240 176.920 175.800 -0.200 0.000 1.102 210 F CA -0.393 57.536 58.000 -0.117 0.000 1.244 210 F CB 0.264 39.232 39.000 -0.053 0.000 1.029 210 F HN -0.044 nan 8.300 nan 0.000 0.545 211 L N 1.457 122.517 121.223 -0.271 0.000 2.046 211 L HA -0.067 4.273 4.340 -0.000 0.000 0.208 211 L C 2.332 179.092 176.870 -0.184 0.000 1.077 211 L CA 2.229 56.810 54.840 -0.433 0.000 0.747 211 L CB -0.846 40.710 42.059 -0.839 0.000 0.896 211 L HN 0.091 nan 8.230 nan 0.000 0.432 212 A N -0.957 121.783 122.820 -0.133 0.000 1.902 212 A HA -0.123 4.196 4.320 -0.000 0.000 0.217 212 A C 2.269 179.843 177.584 -0.017 0.000 1.181 212 A CA 1.922 53.919 52.037 -0.066 0.000 0.623 212 A CB -1.138 17.825 19.000 -0.061 0.000 0.818 212 A HN 0.326 nan 8.150 nan 0.000 0.443 213 V N -0.156 119.774 119.914 0.027 0.000 2.295 213 V HA -0.264 3.856 4.120 -0.000 0.000 0.246 213 V C 3.058 179.171 176.094 0.032 0.000 1.049 213 V CA 2.034 64.369 62.300 0.059 0.000 1.024 213 V CB -1.173 30.740 31.823 0.150 0.000 0.648 213 V HN 0.618 nan 8.190 nan 0.000 0.447 214 A N -0.237 122.600 122.820 0.028 0.000 1.930 214 A HA -0.067 4.253 4.320 -0.000 0.000 0.217 214 A C 2.408 180.002 177.584 0.017 0.000 1.175 214 A CA 1.936 53.987 52.037 0.022 0.000 0.627 214 A CB -0.708 18.312 19.000 0.034 0.000 0.815 214 A HN 0.566 nan 8.150 nan 0.000 0.443 215 A N -0.065 122.756 122.820 0.002 0.000 1.902 215 A HA -0.165 4.155 4.320 -0.000 0.000 0.217 215 A C 2.109 179.698 177.584 0.008 0.000 1.181 215 A CA 2.122 54.163 52.037 0.007 0.000 0.623 215 A CB -0.426 18.569 19.000 -0.008 0.000 0.818 215 A HN 0.547 nan 8.150 nan 0.000 0.443 216 K N -0.970 119.432 120.400 0.004 0.000 2.025 216 K HA -0.158 4.162 4.320 -0.000 0.000 0.207 216 K C 2.234 178.839 176.600 0.008 0.000 1.049 216 K CA 1.447 57.737 56.287 0.004 0.000 0.933 216 K CB -0.139 32.363 32.500 0.003 0.000 0.714 216 K HN 0.335 nan 8.250 nan 0.000 0.438 217 Q N 0.235 120.041 119.800 0.010 0.000 2.084 217 Q HA -0.134 4.205 4.340 -0.000 0.000 0.202 217 Q C 2.291 178.300 176.000 0.014 0.000 0.978 217 Q CA 1.643 57.451 55.803 0.009 0.000 0.844 217 Q CB -0.587 28.155 28.738 0.006 0.000 0.898 217 Q HN 0.323 nan 8.270 nan 0.000 0.426 218 S N 0.090 115.801 115.700 0.019 0.000 2.368 218 S HA -0.103 4.367 4.470 -0.000 0.000 0.224 218 S C 2.122 176.735 174.600 0.023 0.000 1.029 218 S CA 1.383 59.598 58.200 0.025 0.000 0.988 218 S CB -0.017 63.205 63.200 0.036 0.000 0.838 218 S HN 0.332 nan 8.310 nan 0.000 0.462 219 S N 1.592 117.304 115.700 0.020 0.000 2.370 219 S HA 0.009 4.479 4.470 -0.000 0.000 0.226 219 S C 1.784 176.393 174.600 0.014 0.000 1.033 219 S CA 1.364 59.574 58.200 0.017 0.000 1.011 219 S CB -0.516 62.690 63.200 0.010 0.000 0.852 219 S HN 0.463 nan 8.310 nan 0.000 0.457 220 L N 0.547 121.777 121.223 0.011 0.000 2.046 220 L HA -0.098 4.242 4.340 -0.000 0.000 0.208 220 L C 2.656 179.533 176.870 0.012 0.000 1.077 220 L CA 0.918 55.764 54.840 0.010 0.000 0.747 220 L CB -0.416 41.648 42.059 0.007 0.000 0.896 220 L HN 0.325 nan 8.230 nan 0.000 0.432 221 M N -0.659 118.949 119.600 0.013 0.000 2.175 221 M HA -0.146 4.334 4.480 -0.000 0.000 0.264 221 M C 2.307 178.617 176.300 0.017 0.000 1.063 221 M CA 1.485 56.794 55.300 0.014 0.000 1.119 221 M CB -0.624 31.985 32.600 0.014 0.000 1.377 221 M HN 0.076 nan 8.290 nan 0.000 0.415 222 V N -0.326 119.600 119.914 0.020 0.000 2.427 222 V HA -0.241 3.878 4.120 -0.000 0.000 0.248 222 V C 2.243 178.351 176.094 0.022 0.000 1.051 222 V CA 1.630 63.944 62.300 0.023 0.000 1.048 222 V CB -0.648 31.192 31.823 0.028 0.000 0.666 222 V HN 0.486 nan 8.190 nan 0.000 0.456 223 E N -0.030 120.182 120.200 0.020 0.000 2.077 223 E HA -0.176 4.173 4.350 -0.000 0.000 0.193 223 E C 2.386 179.001 176.600 0.025 0.000 0.989 223 E CA 1.526 57.939 56.400 0.022 0.000 0.800 223 E CB -0.029 29.681 29.700 0.017 0.000 0.746 223 E HN 0.588 nan 8.360 nan 0.000 0.452 224 S N 0.719 116.431 115.700 0.021 0.000 2.368 224 S HA -0.138 4.331 4.470 -0.000 0.000 0.224 224 S C 1.831 176.444 174.600 0.023 0.000 1.029 224 S CA 0.626 58.840 58.200 0.022 0.000 0.988 224 S CB -0.214 62.996 63.200 0.016 0.000 0.838 224 S HN 0.203 nan 8.310 nan 0.000 0.462 225 L N 1.995 123.229 121.223 0.018 0.000 2.083 225 L HA -0.015 4.325 4.340 -0.000 0.000 0.209 225 L C 2.151 179.028 176.870 0.011 0.000 1.083 225 L CA 1.423 56.270 54.840 0.012 0.000 0.752 225 L CB -0.670 41.394 42.059 0.009 0.000 0.899 225 L HN 0.105 nan 8.230 nan 0.000 0.433 226 V N -0.467 119.457 119.914 0.018 0.000 2.295 226 V HA -0.331 3.789 4.120 -0.000 0.000 0.246 226 V C 2.617 178.722 176.094 0.017 0.000 1.049 226 V CA 1.923 64.231 62.300 0.014 0.000 1.024 226 V CB -0.614 31.225 31.823 0.026 0.000 0.648 226 V HN 0.593 nan 8.190 nan 0.000 0.447 227 Q N 0.620 120.453 119.800 0.055 0.000 2.135 227 Q HA -0.243 4.097 4.340 -0.000 0.000 0.204 227 Q C 2.173 178.224 176.000 0.084 0.000 0.981 227 Q CA 2.181 58.056 55.803 0.120 0.000 0.856 227 Q CB -0.405 28.400 28.738 0.111 0.000 0.902 227 Q HN 0.609 nan 8.270 nan 0.000 0.425 228 K N -0.703 119.721 120.400 0.039 0.000 2.103 228 K HA -0.027 4.293 4.320 -0.000 0.000 0.204 228 K C 1.872 178.466 176.600 -0.010 0.000 1.052 228 K CA 0.888 57.189 56.287 0.023 0.000 0.945 228 K CB -0.048 32.461 32.500 0.015 0.000 0.722 228 K HN 0.291 nan 8.250 nan 0.000 0.443 229 L N -0.022 121.183 121.223 -0.029 0.000 2.217 229 L HA -0.069 4.270 4.340 -0.000 0.000 0.211 229 L C 2.278 179.086 176.870 -0.104 0.000 1.107 229 L CA 1.032 55.842 54.840 -0.051 0.000 0.783 229 L CB -0.158 41.877 42.059 -0.040 0.000 0.919 229 L HN 0.253 nan 8.230 nan 0.000 0.442 230 A N -1.927 120.778 122.820 -0.191 0.000 2.035 230 A HA 0.017 4.337 4.320 -0.000 0.000 0.208 230 A C 1.529 178.773 177.584 -0.568 0.000 1.206 230 A CA 0.344 52.136 52.037 -0.408 0.000 0.773 230 A CB -0.050 18.606 19.000 -0.574 0.000 0.878 230 A HN 0.394 nan 8.150 nan 0.000 0.469 231 H N -0.550 118.521 119.070 0.003 0.000 2.785 231 H HA 0.356 4.912 4.556 -0.000 0.000 0.268 231 H C 1.193 176.522 175.328 0.002 0.000 1.153 231 H CA 0.169 56.218 56.048 0.002 0.000 1.111 231 H CB -0.115 29.648 29.762 0.002 0.000 1.633 231 H HN 0.595 nan 8.280 nan 0.000 0.576 232 G N 0.000 108.828 108.800 0.046 0.000 5.446 232 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 232 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 232 G CA 0.000 45.121 45.100 0.035 0.000 0.502 232 G HN 0.000 nan 8.290 nan 0.000 0.925