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 3edm_1_B DATA FIRST_RESID 2 DATA SEQUENCE QRFTNRTIVV AGAGRDIGRA CAIRFAQEGA NVVLTYNGAA EGAATAVAEI DATA SEQUENCE EKLGRSALAI KADLTNAAEV EAAISAAADK FGEIHGLVHV AGGLIARKTI DATA SEQUENCE AEMDEAFWHQ VLDVNLTSLF LTAKTALPKM AKGGAIVTFS SQAGRDGGGP DATA SEQUENCE GALAYATSKG AVMTFTRGLA KEVGPKIRVN AVCPGMISTT XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XREGSSEDVA GLVAFLASDD AAYVTGACYD INGGVLFS 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 2 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 175.958 176.000 -0.070 0.000 1.003 2 Q CA 0.000 55.796 55.803 -0.011 0.000 1.022 2 Q CB 0.000 28.725 28.738 -0.021 0.000 1.108 3 R N -0.751 119.685 120.500 -0.107 0.000 2.120 3 R HA 0.090 4.430 4.340 -0.000 0.000 0.234 3 R C 0.409 176.351 176.300 -0.598 0.000 1.123 3 R CA 1.764 57.633 56.100 -0.384 0.000 0.975 3 R CB -0.033 29.955 30.300 -0.521 0.000 0.866 3 R HN 0.516 nan 8.270 nan 0.000 0.446 4 F N -0.134 119.827 119.950 0.018 0.000 2.772 4 F HA 0.192 4.719 4.527 -0.000 0.000 0.302 4 F C 0.174 175.950 175.800 -0.040 0.000 1.136 4 F CA -0.407 57.596 58.000 0.005 0.000 1.322 4 F CB 0.637 39.695 39.000 0.096 0.000 0.967 4 F HN -0.289 nan 8.300 nan 0.000 0.513 5 T N 2.279 116.855 114.554 0.037 0.000 2.867 5 T HA -0.047 4.303 4.350 -0.000 0.000 0.297 5 T C 0.692 175.379 174.700 -0.021 0.000 0.989 5 T CA 0.260 62.367 62.100 0.012 0.000 1.159 5 T CB -0.059 68.804 68.868 -0.008 0.000 0.928 5 T HN 0.370 nan 8.240 nan 0.000 0.538 6 N N 1.462 120.152 118.700 -0.018 0.000 2.714 6 N HA -0.162 4.578 4.740 -0.000 0.000 0.250 6 N C -0.438 175.027 175.510 -0.075 0.000 1.117 6 N CA 0.799 53.830 53.050 -0.032 0.000 0.719 6 N CB -0.528 37.948 38.487 -0.019 0.000 1.081 6 N HN 0.487 nan 8.380 nan 0.000 0.557 7 R N 0.467 120.928 120.500 -0.064 0.000 2.407 7 R HA 0.415 4.754 4.340 -0.000 0.000 0.303 7 R C 0.169 176.496 176.300 0.046 0.000 0.981 7 R CA -0.276 55.780 56.100 -0.073 0.000 0.905 7 R CB 0.700 31.007 30.300 0.011 0.000 1.099 7 R HN -0.070 nan 8.270 nan 0.000 0.459 8 T N 4.111 118.850 114.554 0.309 0.000 2.738 8 T HA 0.428 4.778 4.350 -0.000 0.000 0.298 8 T C 0.328 174.962 174.700 -0.110 0.000 0.962 8 T CA -0.368 61.712 62.100 -0.033 0.000 0.972 8 T CB 0.417 69.266 68.868 -0.031 0.000 0.928 8 T HN 0.197 nan 8.240 nan 0.000 0.474 9 I N 4.063 124.471 120.570 -0.271 0.000 2.389 9 I HA 0.346 4.516 4.170 -0.000 0.000 0.288 9 I C -0.121 175.807 176.117 -0.316 0.000 0.999 9 I CA -0.954 60.095 61.300 -0.418 0.000 1.129 9 I CB 1.664 39.136 38.000 -0.881 0.000 1.288 9 I HN 0.282 nan 8.210 nan 0.000 0.444 10 V N 7.206 126.972 119.914 -0.245 0.000 2.333 10 V HA 0.255 4.375 4.120 -0.000 0.000 0.274 10 V C 0.249 176.249 176.094 -0.157 0.000 1.028 10 V CA -0.630 61.580 62.300 -0.149 0.000 0.851 10 V CB 1.744 33.512 31.823 -0.090 0.000 1.000 10 V HN 0.427 nan 8.190 nan 0.000 0.456 11 V N 5.248 125.085 119.914 -0.128 0.000 2.320 11 V HA 0.519 4.639 4.120 -0.000 0.000 0.265 11 V C 0.705 176.746 176.094 -0.089 0.000 1.048 11 V CA -0.420 61.817 62.300 -0.106 0.000 0.865 11 V CB 1.107 32.889 31.823 -0.067 0.000 1.043 11 V HN 0.904 nan 8.190 nan 0.000 0.474 12 A N 3.897 126.652 122.820 -0.107 0.000 2.279 12 A HA 0.686 5.006 4.320 -0.000 0.000 0.306 12 A C 1.131 178.574 177.584 -0.236 0.000 1.300 12 A CA 0.372 52.336 52.037 -0.122 0.000 0.925 12 A CB 0.161 19.135 19.000 -0.043 0.000 1.152 12 A HN 1.745 nan 8.150 nan 0.000 0.544 13 G N 0.894 109.594 108.800 -0.166 0.000 2.151 13 G HA2 0.137 4.097 3.960 -0.000 0.000 0.140 13 G HA3 0.137 4.097 3.960 -0.000 0.000 0.140 13 G C 0.801 175.639 174.900 -0.104 0.000 1.020 13 G CA 0.222 45.218 45.100 -0.174 0.000 0.688 13 G HN 1.827 nan 8.290 nan 0.000 0.500 14 A N 0.542 123.335 122.820 -0.046 0.000 2.259 14 A HA 0.432 4.752 4.320 -0.000 0.000 0.212 14 A C 2.432 180.029 177.584 0.021 0.000 1.178 14 A CA 1.949 53.978 52.037 -0.014 0.000 0.734 14 A CB -0.561 18.448 19.000 0.016 0.000 0.774 14 A HN 1.573 nan 8.150 nan 0.000 0.481 15 G N -0.452 108.374 108.800 0.045 0.000 2.535 15 G HA2 -0.067 3.893 3.960 -0.000 0.000 0.218 15 G HA3 -0.067 3.893 3.960 -0.000 0.000 0.218 15 G C 0.909 175.807 174.900 -0.003 0.000 1.122 15 G CA 0.125 45.251 45.100 0.043 0.000 0.769 15 G HN 0.575 nan 8.290 nan 0.000 0.549 16 R N -0.942 119.539 120.500 -0.032 0.000 2.787 16 R HA 0.314 4.654 4.340 -0.000 0.000 0.271 16 R C 0.455 176.725 176.300 -0.049 0.000 0.993 16 R CA -0.585 55.491 56.100 -0.040 0.000 0.993 16 R CB 1.222 31.490 30.300 -0.053 0.000 1.155 16 R HN 0.037 nan 8.270 nan 0.000 0.486 17 D N 1.126 121.500 120.400 -0.043 0.000 2.133 17 D HA -0.206 4.434 4.640 -0.000 0.000 0.195 17 D C 1.563 177.831 176.300 -0.055 0.000 0.997 17 D CA 1.253 55.225 54.000 -0.046 0.000 0.840 17 D CB 0.127 40.900 40.800 -0.046 0.000 0.947 17 D HN 0.473 nan 8.370 nan 0.000 0.452 18 I N 0.113 120.644 120.570 -0.064 0.000 2.335 18 I HA -0.083 4.087 4.170 -0.000 0.000 0.251 18 I C 2.059 178.095 176.117 -0.135 0.000 1.129 18 I CA 1.816 63.057 61.300 -0.099 0.000 1.402 18 I CB -0.737 37.160 38.000 -0.170 0.000 1.069 18 I HN 0.131 nan 8.210 nan 0.000 0.424 19 G N -0.077 108.641 108.800 -0.137 0.000 2.421 19 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.217 19 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.217 19 G C 1.854 176.719 174.900 -0.059 0.000 1.143 19 G CA 0.589 45.623 45.100 -0.110 0.000 0.784 19 G HN 0.414 nan 8.290 nan 0.000 0.541 20 R N 0.615 121.083 120.500 -0.052 0.000 2.083 20 R HA -0.056 4.284 4.340 -0.000 0.000 0.237 20 R C 2.729 179.009 176.300 -0.034 0.000 1.137 20 R CA 1.710 57.786 56.100 -0.039 0.000 0.951 20 R CB -0.395 29.880 30.300 -0.041 0.000 0.851 20 R HN 0.273 nan 8.270 nan 0.000 0.434 21 A N 0.316 123.110 122.820 -0.043 0.000 1.872 21 A HA -0.131 4.189 4.320 -0.000 0.000 0.214 21 A C 2.525 180.079 177.584 -0.051 0.000 1.187 21 A CA 1.379 53.391 52.037 -0.043 0.000 0.614 21 A CB -0.816 18.160 19.000 -0.040 0.000 0.826 21 A HN 0.595 nan 8.150 nan 0.000 0.442 22 C N -0.882 118.390 119.300 -0.046 0.000 2.429 22 C HA 0.075 4.535 4.460 -0.000 0.000 0.277 22 C C 3.316 178.355 174.990 0.081 0.000 1.262 22 C CA 0.725 59.732 59.018 -0.018 0.000 1.733 22 C CB -1.359 26.409 27.740 0.047 0.000 2.010 22 C HN 0.694 nan 8.230 nan 0.000 0.483 23 A N 0.664 123.521 122.820 0.061 0.000 1.883 23 A HA -0.143 4.177 4.320 -0.000 0.000 0.217 23 A C 2.035 179.650 177.584 0.051 0.000 1.186 23 A CA 1.752 53.831 52.037 0.071 0.000 0.624 23 A CB -0.642 18.371 19.000 0.022 0.000 0.822 23 A HN 0.598 nan 8.150 nan 0.000 0.444 24 I N -1.187 119.389 120.570 0.009 0.000 2.226 24 I HA -0.249 3.921 4.170 -0.000 0.000 0.245 24 I C 2.700 178.808 176.117 -0.014 0.000 1.100 24 I CA 1.692 62.991 61.300 -0.002 0.000 1.374 24 I CB -0.294 37.697 38.000 -0.015 0.000 1.057 24 I HN 0.289 nan 8.210 nan 0.000 0.413 25 R N 1.312 121.776 120.500 -0.060 0.000 2.080 25 R HA -0.186 4.154 4.340 -0.000 0.000 0.236 25 R C 2.068 178.270 176.300 -0.162 0.000 1.137 25 R CA 1.966 57.985 56.100 -0.136 0.000 0.943 25 R CB -0.975 29.177 30.300 -0.246 0.000 0.846 25 R HN 0.154 nan 8.270 nan 0.000 0.431 26 F N 0.333 120.205 119.950 -0.130 0.000 2.161 26 F HA -0.052 4.475 4.527 0.000 0.000 0.300 26 F C 2.359 178.099 175.800 -0.100 0.000 1.089 26 F CA 1.395 59.267 58.000 -0.215 0.000 1.282 26 F CB -0.827 37.976 39.000 -0.329 0.000 1.010 26 F HN 0.211 nan 8.300 nan 0.000 0.485 27 A N -0.523 122.354 122.820 0.095 0.000 1.898 27 A HA -0.218 4.102 4.320 -0.000 0.000 0.216 27 A C 2.103 179.718 177.584 0.051 0.000 1.181 27 A CA 1.402 53.471 52.037 0.053 0.000 0.620 27 A CB -0.812 18.207 19.000 0.031 0.000 0.819 27 A HN 0.421 nan 8.150 nan 0.000 0.442 28 Q N -0.451 119.371 119.800 0.037 0.000 2.297 28 Q HA -0.154 4.186 4.340 -0.000 0.000 0.208 28 Q C 0.705 176.743 176.000 0.065 0.000 0.981 28 Q CA 1.379 57.203 55.803 0.035 0.000 0.876 28 Q CB -0.048 28.698 28.738 0.013 0.000 0.921 28 Q HN 0.705 nan 8.270 nan 0.000 0.446 29 E N -1.367 118.902 120.200 0.114 0.000 2.496 29 E HA 0.156 4.506 4.350 -0.000 0.000 0.202 29 E C 0.359 177.089 176.600 0.217 0.000 1.021 29 E CA 0.224 56.739 56.400 0.191 0.000 1.015 29 E CB 0.961 30.869 29.700 0.347 0.000 1.102 29 E HN 0.451 nan 8.360 nan 0.000 0.452 30 G N 1.240 110.120 108.800 0.134 0.000 2.175 30 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.244 30 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.244 30 G C 0.495 175.443 174.900 0.081 0.000 0.982 30 G CA 0.031 45.188 45.100 0.094 0.000 0.641 30 G HN 0.473 nan 8.290 nan 0.000 0.527 31 A N -0.185 122.700 122.820 0.108 0.000 2.366 31 A HA 0.603 4.923 4.320 -0.000 0.000 0.249 31 A C 0.411 177.920 177.584 -0.126 0.000 1.084 31 A CA 0.311 52.358 52.037 0.018 0.000 0.794 31 A CB 0.154 19.146 19.000 -0.013 0.000 1.034 31 A HN 0.592 nan 8.150 nan 0.000 0.491 32 N N -0.028 118.494 118.700 -0.296 0.000 2.411 32 N HA 0.400 5.140 4.740 -0.000 0.000 0.259 32 N C -1.067 174.116 175.510 -0.545 0.000 1.103 32 N CA -0.299 52.358 53.050 -0.654 0.000 0.954 32 N CB 1.222 38.886 38.487 -1.371 0.000 1.085 32 N HN 0.340 nan 8.380 nan 0.000 0.485 33 V N 3.140 122.866 119.914 -0.313 0.000 2.435 33 V HA 0.346 4.466 4.120 -0.000 0.000 0.290 33 V C 0.019 176.099 176.094 -0.024 0.000 1.030 33 V CA -0.715 61.490 62.300 -0.158 0.000 0.881 33 V CB 1.663 33.450 31.823 -0.061 0.000 0.983 33 V HN 0.308 nan 8.190 nan 0.000 0.445 34 V N 6.465 126.373 119.914 -0.011 0.000 2.495 34 V HA 0.616 4.736 4.120 -0.000 0.000 0.298 34 V C -0.502 175.604 176.094 0.020 0.000 1.031 34 V CA -0.590 61.756 62.300 0.076 0.000 0.871 34 V CB 1.560 33.443 31.823 0.101 0.000 0.988 34 V HN 0.780 nan 8.190 nan 0.000 0.432 35 L N 2.676 123.931 121.223 0.052 0.000 2.408 35 L HA 0.986 5.326 4.340 -0.000 0.000 0.268 35 L C -0.031 176.886 176.870 0.078 0.000 0.986 35 L CA -0.395 54.471 54.840 0.043 0.000 0.820 35 L CB 2.044 44.133 42.059 0.049 0.000 1.303 35 L HN 0.660 nan 8.230 nan 0.000 0.411 36 T N -0.407 114.166 114.554 0.032 0.000 2.945 36 T HA 0.851 5.201 4.350 -0.000 0.000 0.286 36 T C -0.682 174.060 174.700 0.069 0.000 1.025 36 T CA -0.409 61.685 62.100 -0.010 0.000 1.039 36 T CB 1.469 70.289 68.868 -0.081 0.000 1.068 36 T HN 0.951 nan 8.240 nan 0.000 0.497 37 Y N -0.456 119.819 120.300 -0.041 0.000 2.638 37 Y HA 0.846 5.397 4.550 0.000 0.000 0.335 37 Y C -1.196 174.684 175.900 -0.033 0.000 1.155 37 Y CA -1.314 56.761 58.100 -0.041 0.000 1.046 37 Y CB 1.289 39.729 38.460 -0.033 0.000 1.303 37 Y HN 0.903 nan 8.280 nan 0.000 0.460 38 N N -0.034 118.765 118.700 0.164 0.000 2.859 38 N HA 0.577 5.317 4.740 -0.000 0.000 0.250 38 N C -0.292 175.284 175.510 0.110 0.000 1.341 38 N CA 0.653 53.748 53.050 0.076 0.000 0.881 38 N CB 2.160 40.644 38.487 -0.006 0.000 1.516 38 N HN 1.631 nan 8.380 nan 0.000 0.503 39 G N 0.607 109.456 108.800 0.082 0.000 2.584 39 G HA2 0.037 3.996 3.960 -0.000 0.000 0.229 39 G HA3 0.037 3.996 3.960 -0.000 0.000 0.229 39 G C 0.790 175.732 174.900 0.070 0.000 1.320 39 G CA 0.372 45.509 45.100 0.062 0.000 0.891 39 G HN 1.240 nan 8.290 nan 0.000 0.573 40 A N -0.656 122.187 122.820 0.040 0.000 1.933 40 A HA 0.474 4.794 4.320 -0.000 0.000 0.218 40 A C 2.723 180.308 177.584 0.001 0.000 1.175 40 A CA 3.387 55.437 52.037 0.021 0.000 0.628 40 A CB -0.981 18.024 19.000 0.008 0.000 0.814 40 A HN 2.891 nan 8.150 nan 0.000 0.444 41 A N -1.227 121.595 122.820 0.004 0.000 2.872 41 A HA -0.261 4.059 4.320 -0.000 0.000 0.273 41 A C 0.861 178.372 177.584 -0.121 0.000 1.442 41 A CA 1.419 53.426 52.037 -0.049 0.000 0.801 41 A CB -2.337 16.613 19.000 -0.084 0.000 1.031 41 A HN 0.718 nan 8.150 nan 0.000 0.582 42 E N -0.922 119.234 120.200 -0.073 0.000 2.208 42 E HA 0.002 4.352 4.350 -0.000 0.000 0.193 42 E C 2.227 178.782 176.600 -0.075 0.000 0.988 42 E CA 0.702 57.057 56.400 -0.075 0.000 0.828 42 E CB -0.195 29.479 29.700 -0.045 0.000 0.763 42 E HN 0.814 nan 8.360 nan 0.000 0.478 43 G N 1.515 110.278 108.800 -0.063 0.000 2.418 43 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.217 43 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.217 43 G C 1.702 176.555 174.900 -0.078 0.000 1.158 43 G CA 0.793 45.858 45.100 -0.059 0.000 0.771 43 G HN 0.339 nan 8.290 nan 0.000 0.545 44 A N 1.036 123.790 122.820 -0.111 0.000 1.930 44 A HA 0.320 4.640 4.320 -0.000 0.000 0.217 44 A C 2.775 180.256 177.584 -0.172 0.000 1.175 44 A CA 2.087 54.038 52.037 -0.143 0.000 0.627 44 A CB -0.629 18.231 19.000 -0.233 0.000 0.815 44 A HN 0.719 nan 8.150 nan 0.000 0.443 45 A N -0.946 121.757 122.820 -0.195 0.000 1.898 45 A HA -0.057 4.263 4.320 -0.000 0.000 0.216 45 A C 2.297 179.825 177.584 -0.093 0.000 1.181 45 A CA 2.200 54.143 52.037 -0.157 0.000 0.620 45 A CB -1.236 17.675 19.000 -0.147 0.000 0.819 45 A HN 0.410 nan 8.150 nan 0.000 0.442 46 T N 0.491 115.001 114.554 -0.075 0.000 2.684 46 T HA -0.086 4.264 4.350 -0.000 0.000 0.267 46 T C 2.240 176.915 174.700 -0.042 0.000 1.036 46 T CA 1.767 63.837 62.100 -0.050 0.000 1.148 46 T CB -0.534 68.309 68.868 -0.042 0.000 0.863 46 T HN 0.610 nan 8.240 nan 0.000 0.436 47 A N 0.981 123.774 122.820 -0.045 0.000 1.883 47 A HA -0.100 4.220 4.320 -0.000 0.000 0.217 47 A C 2.613 180.184 177.584 -0.022 0.000 1.186 47 A CA 1.690 53.710 52.037 -0.030 0.000 0.624 47 A CB -1.163 17.821 19.000 -0.026 0.000 0.822 47 A HN 0.353 nan 8.150 nan 0.000 0.444 48 V N -0.224 119.670 119.914 -0.034 0.000 2.287 48 V HA -0.273 3.847 4.120 -0.000 0.000 0.248 48 V C 3.078 179.163 176.094 -0.015 0.000 1.053 48 V CA 2.111 64.399 62.300 -0.021 0.000 1.027 48 V CB -1.267 30.534 31.823 -0.038 0.000 0.646 48 V HN 0.641 nan 8.190 nan 0.000 0.447 49 A N -0.754 122.051 122.820 -0.025 0.000 1.933 49 A HA -0.203 4.117 4.320 -0.000 0.000 0.218 49 A C 2.205 179.784 177.584 -0.010 0.000 1.175 49 A CA 1.676 53.703 52.037 -0.017 0.000 0.628 49 A CB -0.390 18.597 19.000 -0.022 0.000 0.814 49 A HN 0.531 nan 8.150 nan 0.000 0.444 50 E N -0.150 120.044 120.200 -0.011 0.000 2.107 50 E HA -0.084 4.266 4.350 -0.000 0.000 0.191 50 E C 1.974 178.575 176.600 0.001 0.000 0.982 50 E CA 0.833 57.229 56.400 -0.006 0.000 0.809 50 E CB -0.350 29.344 29.700 -0.010 0.000 0.756 50 E HN 0.729 nan 8.360 nan 0.000 0.459 51 I N 1.477 122.049 120.570 0.003 0.000 2.226 51 I HA -0.237 3.933 4.170 -0.000 0.000 0.245 51 I C 2.254 178.381 176.117 0.016 0.000 1.100 51 I CA 0.984 62.291 61.300 0.012 0.000 1.374 51 I CB -0.157 37.854 38.000 0.018 0.000 1.057 51 I HN -0.026 nan 8.210 nan 0.000 0.413 52 E N 1.157 121.365 120.200 0.014 0.000 2.160 52 E HA -0.226 4.124 4.350 -0.000 0.000 0.195 52 E C 2.014 178.622 176.600 0.013 0.000 0.991 52 E CA 1.222 57.631 56.400 0.016 0.000 0.810 52 E CB -0.201 29.505 29.700 0.010 0.000 0.742 52 E HN 0.499 nan 8.360 nan 0.000 0.466 53 K N 0.187 120.592 120.400 0.009 0.000 2.439 53 K HA 0.037 4.357 4.320 -0.000 0.000 0.197 53 K C 1.814 178.420 176.600 0.010 0.000 1.041 53 K CA 0.245 56.537 56.287 0.007 0.000 0.970 53 K CB 0.087 32.589 32.500 0.004 0.000 0.773 53 K HN 0.075 nan 8.250 nan 0.000 0.479 54 L N -0.706 120.525 121.223 0.013 0.000 2.591 54 L HA 0.132 4.472 4.340 -0.000 0.000 0.228 54 L C 1.204 178.085 176.870 0.018 0.000 1.133 54 L CA 0.324 55.173 54.840 0.015 0.000 0.880 54 L CB 0.161 42.231 42.059 0.018 0.000 1.033 54 L HN 0.405 nan 8.230 nan 0.000 0.450 55 G N 0.177 108.989 108.800 0.019 0.000 2.175 55 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.244 55 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.244 55 G C 0.349 175.267 174.900 0.030 0.000 0.982 55 G CA 0.114 45.227 45.100 0.022 0.000 0.641 55 G HN 0.340 nan 8.290 nan 0.000 0.527 56 R N -0.342 120.178 120.500 0.033 0.000 3.055 56 R HA 0.877 5.217 4.340 -0.000 0.000 0.231 56 R C -0.220 176.111 176.300 0.052 0.000 1.443 56 R CA -0.105 56.023 56.100 0.047 0.000 1.063 56 R CB 1.173 31.500 30.300 0.045 0.000 1.514 56 R HN 0.253 nan 8.270 nan 0.000 0.510 57 S N -0.621 115.126 115.700 0.078 0.000 2.677 57 S HA 0.689 5.159 4.470 -0.000 0.000 0.283 57 S C -1.308 173.370 174.600 0.130 0.000 1.159 57 S CA -0.609 57.643 58.200 0.088 0.000 1.001 57 S CB 1.187 64.438 63.200 0.085 0.000 1.032 57 S HN 0.664 nan 8.310 nan 0.000 0.487 58 A N 3.204 126.083 122.820 0.099 0.000 2.322 58 A HA 0.682 5.002 4.320 -0.000 0.000 0.269 58 A C -0.454 177.221 177.584 0.152 0.000 1.094 58 A CA -0.459 51.648 52.037 0.116 0.000 0.807 58 A CB 0.356 19.397 19.000 0.068 0.000 1.047 58 A HN 0.851 nan 8.150 nan 0.000 0.487 59 L N 2.080 123.427 121.223 0.207 0.000 2.257 59 L HA 0.629 4.968 4.340 -0.000 0.000 0.290 59 L C 0.283 177.229 176.870 0.128 0.000 1.044 59 L CA 0.073 55.006 54.840 0.155 0.000 0.810 59 L CB 0.532 42.698 42.059 0.179 0.000 1.193 59 L HN 0.744 nan 8.230 nan 0.000 0.425 60 A N 6.820 129.716 122.820 0.126 0.000 2.304 60 A HA 0.821 5.141 4.320 -0.000 0.000 0.323 60 A C -0.708 177.007 177.584 0.219 0.000 1.195 60 A CA -0.459 51.697 52.037 0.199 0.000 0.826 60 A CB 0.439 19.560 19.000 0.202 0.000 1.184 60 A HN 0.700 nan 8.150 nan 0.000 0.496 61 I N 1.669 122.323 120.570 0.140 0.000 2.569 61 I HA 0.300 4.470 4.170 -0.000 0.000 0.290 61 I C -0.224 175.578 176.117 -0.525 0.000 1.088 61 I CA -0.830 60.417 61.300 -0.088 0.000 1.047 61 I CB 2.359 40.312 38.000 -0.078 0.000 1.237 61 I HN 0.745 nan 8.210 nan 0.000 0.421 62 K N 5.651 125.621 120.400 -0.717 0.000 2.322 62 K HA 0.750 5.070 4.320 -0.000 0.000 0.283 62 K C -0.865 175.456 176.600 -0.464 0.000 1.042 62 K CA 0.058 55.745 56.287 -0.998 0.000 0.958 62 K CB 1.091 33.206 32.500 -0.640 0.000 0.984 62 K HN 0.756 nan 8.250 nan 0.000 0.473 63 A N 3.804 126.394 122.820 -0.384 0.000 2.532 63 A HA 0.244 4.564 4.320 -0.000 0.000 0.296 63 A C -1.852 175.648 177.584 -0.140 0.000 1.058 63 A CA -0.899 51.018 52.037 -0.200 0.000 0.729 63 A CB 1.130 20.036 19.000 -0.157 0.000 1.285 63 A HN 0.786 nan 8.150 nan 0.000 0.396 64 D N 2.807 123.151 120.400 -0.093 0.000 2.339 64 D HA 0.327 4.967 4.640 -0.000 0.000 0.241 64 D C 0.647 176.923 176.300 -0.041 0.000 1.183 64 D CA -0.215 53.752 54.000 -0.056 0.000 0.859 64 D CB 0.701 41.477 40.800 -0.040 0.000 1.067 64 D HN 0.435 nan 8.370 nan 0.000 0.484 65 L N 2.995 124.201 121.223 -0.027 0.000 2.610 65 L HA -0.027 4.313 4.340 -0.000 0.000 0.232 65 L C 2.069 178.948 176.870 0.014 0.000 1.149 65 L CA 0.786 55.625 54.840 -0.001 0.000 0.872 65 L CB -0.298 41.780 42.059 0.032 0.000 0.992 65 L HN 0.497 nan 8.230 nan 0.000 0.447 66 T N -4.288 110.269 114.554 0.004 0.000 3.129 66 T HA -0.023 4.327 4.350 -0.000 0.000 0.251 66 T C 0.830 175.531 174.700 0.001 0.000 1.117 66 T CA -0.160 61.945 62.100 0.008 0.000 1.034 66 T CB -0.231 68.639 68.868 0.002 0.000 0.968 66 T HN 0.113 nan 8.240 nan 0.000 0.526 67 N N 0.812 119.505 118.700 -0.012 0.000 2.501 67 N HA 0.481 5.221 4.740 -0.000 0.000 0.245 67 N C 1.194 176.690 175.510 -0.023 0.000 0.974 67 N CA 0.157 53.197 53.050 -0.016 0.000 0.941 67 N CB 1.629 40.101 38.487 -0.025 0.000 1.122 67 N HN 0.212 nan 8.380 nan 0.000 0.507 68 A N 4.002 126.812 122.820 -0.017 0.000 1.908 68 A HA -0.152 4.168 4.320 -0.000 0.000 0.218 68 A C 2.074 179.635 177.584 -0.038 0.000 1.181 68 A CA 2.093 54.112 52.037 -0.030 0.000 0.627 68 A CB -0.654 18.335 19.000 -0.017 0.000 0.818 68 A HN 0.738 nan 8.150 nan 0.000 0.445 69 A N -0.148 122.653 122.820 -0.031 0.000 1.902 69 A HA -0.178 4.141 4.320 -0.000 0.000 0.217 69 A C 1.910 179.468 177.584 -0.043 0.000 1.181 69 A CA 1.615 53.632 52.037 -0.034 0.000 0.623 69 A CB -0.523 18.460 19.000 -0.028 0.000 0.818 69 A HN 0.666 nan 8.150 nan 0.000 0.443 70 E N -0.259 119.913 120.200 -0.046 0.000 2.152 70 E HA -0.073 4.276 4.350 -0.000 0.000 0.192 70 E C 1.939 178.501 176.600 -0.063 0.000 0.983 70 E CA 1.021 57.385 56.400 -0.059 0.000 0.818 70 E CB -0.254 29.406 29.700 -0.066 0.000 0.758 70 E HN 0.436 nan 8.360 nan 0.000 0.467 71 V N 1.677 121.557 119.914 -0.056 0.000 2.261 71 V HA -0.262 3.858 4.120 -0.000 0.000 0.246 71 V C 2.059 178.117 176.094 -0.060 0.000 1.047 71 V CA 1.983 64.248 62.300 -0.058 0.000 1.015 71 V CB -0.527 31.259 31.823 -0.061 0.000 0.642 71 V HN 0.189 nan 8.190 nan 0.000 0.446 72 E N 0.424 120.588 120.200 -0.059 0.000 2.070 72 E HA -0.244 4.106 4.350 -0.000 0.000 0.197 72 E C 2.317 178.886 176.600 -0.052 0.000 1.004 72 E CA 1.585 57.951 56.400 -0.056 0.000 0.805 72 E CB -0.468 29.202 29.700 -0.050 0.000 0.744 72 E HN 0.587 nan 8.360 nan 0.000 0.451 73 A N 1.193 123.982 122.820 -0.051 0.000 1.908 73 A HA -0.188 4.132 4.320 -0.000 0.000 0.218 73 A C 2.373 179.924 177.584 -0.054 0.000 1.181 73 A CA 1.945 53.951 52.037 -0.051 0.000 0.627 73 A CB -0.816 18.152 19.000 -0.053 0.000 0.818 73 A HN 0.319 nan 8.150 nan 0.000 0.445 74 A N -0.146 122.638 122.820 -0.060 0.000 1.898 74 A HA -0.034 4.286 4.320 -0.000 0.000 0.216 74 A C 2.023 179.580 177.584 -0.044 0.000 1.181 74 A CA 1.554 53.556 52.037 -0.059 0.000 0.620 74 A CB -0.478 18.481 19.000 -0.069 0.000 0.819 74 A HN 0.406 nan 8.150 nan 0.000 0.442 75 I N 0.423 120.965 120.570 -0.046 0.000 2.163 75 I HA -0.187 3.983 4.170 -0.000 0.000 0.243 75 I C 2.620 178.714 176.117 -0.039 0.000 1.085 75 I CA 1.807 63.081 61.300 -0.042 0.000 1.347 75 I CB -1.591 36.379 38.000 -0.051 0.000 1.044 75 I HN 0.236 nan 8.210 nan 0.000 0.408 76 S N 1.152 116.826 115.700 -0.043 0.000 2.359 76 S HA -0.157 4.313 4.470 -0.000 0.000 0.224 76 S C 2.274 176.847 174.600 -0.045 0.000 1.035 76 S CA 1.422 59.596 58.200 -0.043 0.000 1.018 76 S CB -0.447 62.727 63.200 -0.043 0.000 0.876 76 S HN 0.556 nan 8.310 nan 0.000 0.448 77 A N 1.637 124.429 122.820 -0.047 0.000 1.917 77 A HA -0.024 4.296 4.320 -0.000 0.000 0.219 77 A C 2.352 179.901 177.584 -0.058 0.000 1.182 77 A CA 1.945 53.948 52.037 -0.056 0.000 0.633 77 A CB -1.129 17.840 19.000 -0.052 0.000 0.819 77 A HN 0.540 nan 8.150 nan 0.000 0.448 78 A N -0.366 122.440 122.820 -0.024 0.000 1.873 78 A HA 0.213 4.533 4.320 -0.000 0.000 0.215 78 A C 2.528 180.129 177.584 0.028 0.000 1.186 78 A CA 2.030 54.085 52.037 0.030 0.000 0.616 78 A CB -1.043 17.986 19.000 0.049 0.000 0.823 78 A HN 1.070 nan 8.150 nan 0.000 0.442 79 A N 0.227 123.043 122.820 -0.007 0.000 1.877 79 A HA -0.184 4.136 4.320 -0.000 0.000 0.216 79 A C 1.749 179.315 177.584 -0.030 0.000 1.186 79 A CA 1.917 53.945 52.037 -0.014 0.000 0.620 79 A CB -0.660 18.321 19.000 -0.031 0.000 0.822 79 A HN 0.453 nan 8.150 nan 0.000 0.443 80 D N -0.390 119.977 120.400 -0.054 0.000 2.123 80 D HA -0.166 4.474 4.640 -0.000 0.000 0.196 80 D C 1.908 178.132 176.300 -0.126 0.000 0.992 80 D CA 1.847 55.802 54.000 -0.076 0.000 0.833 80 D CB -0.183 40.571 40.800 -0.077 0.000 0.954 80 D HN 0.533 nan 8.370 nan 0.000 0.455 81 K N -0.466 119.809 120.400 -0.208 0.000 2.031 81 K HA -0.035 4.285 4.320 -0.000 0.000 0.205 81 K C 1.216 177.546 176.600 -0.450 0.000 1.049 81 K CA 1.090 57.110 56.287 -0.446 0.000 0.939 81 K CB -0.126 31.907 32.500 -0.778 0.000 0.717 81 K HN 0.077 nan 8.250 nan 0.000 0.438 82 F N -0.765 119.173 119.950 -0.020 0.000 2.767 82 F HA 0.406 4.933 4.527 -0.000 0.000 0.323 82 F C 1.092 176.881 175.800 -0.019 0.000 1.091 82 F CA 0.196 58.190 58.000 -0.011 0.000 1.192 82 F CB 1.011 40.007 39.000 -0.007 0.000 1.056 82 F HN 0.291 nan 8.300 nan 0.000 0.571 83 G N 0.564 109.430 108.800 0.110 0.000 2.499 83 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.232 83 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.232 83 G C -0.271 174.616 174.900 -0.022 0.000 1.251 83 G CA -0.746 44.377 45.100 0.038 0.000 0.917 83 G HN 0.131 nan 8.290 nan 0.000 0.580 84 E N 0.072 120.220 120.200 -0.087 0.000 2.568 84 E HA 0.173 4.523 4.350 -0.000 0.000 0.262 84 E C 0.237 176.602 176.600 -0.391 0.000 0.961 84 E CA 0.528 56.799 56.400 -0.214 0.000 0.945 84 E CB 0.482 30.044 29.700 -0.229 0.000 0.924 84 E HN 0.391 nan 8.360 nan 0.000 0.467 85 I N 3.116 123.498 120.570 -0.313 0.000 2.325 85 I HA 0.055 4.225 4.170 -0.000 0.000 0.291 85 I C 0.675 176.583 176.117 -0.349 0.000 1.019 85 I CA -0.161 60.970 61.300 -0.283 0.000 1.302 85 I CB 0.650 38.566 38.000 -0.140 0.000 1.401 85 I HN 0.588 nan 8.210 nan 0.000 0.485 86 H N 3.617 122.650 119.070 -0.063 0.000 2.520 86 H HA 0.283 4.839 4.556 0.000 0.000 0.279 86 H C 0.900 176.182 175.328 -0.076 0.000 0.990 86 H CA 0.087 56.103 56.048 -0.054 0.000 1.288 86 H CB 0.577 30.321 29.762 -0.030 0.000 1.446 86 H HN 0.647 nan 8.280 nan 0.000 0.538 87 G N 0.561 109.334 108.800 -0.046 0.000 2.733 87 G HA2 0.443 4.403 3.960 -0.000 0.000 0.289 87 G HA3 0.443 4.403 3.960 -0.000 0.000 0.289 87 G C -1.900 172.899 174.900 -0.167 0.000 1.473 87 G CA -0.616 44.405 45.100 -0.131 0.000 1.123 87 G HN 0.098 nan 8.290 nan 0.000 0.544 88 L N 3.361 124.520 121.223 -0.106 0.000 2.316 88 L HA 0.716 5.056 4.340 -0.000 0.000 0.280 88 L C -0.867 175.975 176.870 -0.046 0.000 1.006 88 L CA -0.735 54.057 54.840 -0.080 0.000 0.836 88 L CB 1.851 43.888 42.059 -0.037 0.000 1.221 88 L HN 0.252 nan 8.230 nan 0.000 0.418 89 V N 4.961 124.832 119.914 -0.072 0.000 2.311 89 V HA 0.265 4.385 4.120 -0.000 0.000 0.275 89 V C -0.632 175.457 176.094 -0.007 0.000 1.022 89 V CA -0.533 61.754 62.300 -0.023 0.000 0.830 89 V CB 0.792 32.589 31.823 -0.044 0.000 1.012 89 V HN 0.771 nan 8.190 nan 0.000 0.452 90 H N 4.496 123.538 119.070 -0.046 0.000 2.641 90 H HA 0.469 5.025 4.556 0.000 0.000 0.295 90 H C 0.441 175.714 175.328 -0.091 0.000 1.070 90 H CA -0.346 55.669 56.048 -0.055 0.000 1.257 90 H CB 1.503 31.251 29.762 -0.023 0.000 1.393 90 H HN 0.450 nan 8.280 nan 0.000 0.464 91 V N 2.285 121.906 119.914 -0.487 0.000 3.380 91 V HA 0.578 4.698 4.120 -0.000 0.000 0.307 91 V C 1.023 176.883 176.094 -0.391 0.000 1.434 91 V CA -0.000 61.978 62.300 -0.537 0.000 1.075 91 V CB -0.430 30.990 31.823 -0.671 0.000 0.954 91 V HN 0.741 nan 8.190 nan 0.000 0.444 92 A N 0.621 123.118 122.820 -0.538 0.000 2.466 92 A HA 0.736 5.056 4.320 -0.000 0.000 0.238 92 A C 0.941 178.510 177.584 -0.025 0.000 1.074 92 A CA 1.018 52.890 52.037 -0.274 0.000 0.774 92 A CB -0.301 18.518 19.000 -0.303 0.000 1.015 92 A HN 1.955 nan 8.150 nan 0.000 0.498 93 G N -0.917 107.906 108.800 0.039 0.000 2.302 93 G HA2 0.668 4.628 3.960 -0.000 0.000 0.264 93 G HA3 0.668 4.628 3.960 -0.000 0.000 0.264 93 G C 0.156 175.130 174.900 0.123 0.000 1.335 93 G CA 0.413 45.583 45.100 0.117 0.000 0.982 93 G HN 2.916 nan 8.290 nan 0.000 0.473 94 G N -2.276 106.647 108.800 0.204 0.000 2.353 94 G HA2 0.445 4.405 3.960 -0.000 0.000 0.424 94 G HA3 0.445 4.405 3.960 -0.000 0.000 0.424 94 G C 0.417 175.285 174.900 -0.054 0.000 1.320 94 G CA 0.210 45.349 45.100 0.064 0.000 0.995 94 G HN 2.019 nan 8.290 nan 0.000 0.580 95 L N 0.448 121.459 121.223 -0.354 0.000 2.156 95 L HA 0.194 4.534 4.340 -0.000 0.000 0.208 95 L C 2.526 179.360 176.870 -0.059 0.000 1.095 95 L CA 2.330 56.943 54.840 -0.379 0.000 0.770 95 L CB -0.515 41.282 42.059 -0.436 0.000 0.914 95 L HN 1.128 nan 8.230 nan 0.000 0.439 96 I N -2.050 118.504 120.570 -0.026 0.000 4.701 96 I HA -0.379 3.791 4.170 -0.000 0.000 0.046 96 I C 0.777 176.990 176.117 0.160 0.000 0.626 96 I CA 1.667 63.002 61.300 0.058 0.000 0.723 96 I CB -2.422 35.583 38.000 0.008 0.000 0.675 96 I HN 0.453 nan 8.210 nan 0.000 0.157 97 A N 1.326 124.317 122.820 0.286 0.000 2.604 97 A HA 0.747 5.067 4.320 -0.000 0.000 0.295 97 A C -0.146 177.543 177.584 0.175 0.000 1.067 97 A CA -0.722 51.436 52.037 0.201 0.000 0.683 97 A CB 1.403 20.501 19.000 0.163 0.000 1.281 97 A HN 0.246 nan 8.150 nan 0.000 0.407 98 R N 1.268 121.809 120.500 0.068 0.000 2.210 98 R HA 0.455 4.795 4.340 -0.000 0.000 0.338 98 R C -0.877 175.414 176.300 -0.014 0.000 1.062 98 R CA 0.104 56.235 56.100 0.052 0.000 0.902 98 R CB 0.639 30.960 30.300 0.034 0.000 1.050 98 R HN 0.550 nan 8.270 nan 0.000 0.461 99 K N 1.489 121.878 120.400 -0.018 0.000 2.468 99 K HA 0.193 4.513 4.320 -0.000 0.000 0.252 99 K C -0.112 176.484 176.600 -0.007 0.000 0.932 99 K CA -0.664 55.562 56.287 -0.102 0.000 0.794 99 K CB 2.417 34.703 32.500 -0.357 0.000 1.241 99 K HN 0.556 nan 8.250 nan 0.000 0.428 100 T N -1.000 113.548 114.554 -0.010 0.000 2.748 100 T HA 0.134 4.484 4.350 -0.000 0.000 0.304 100 T C 1.383 176.101 174.700 0.031 0.000 1.041 100 T CA -0.490 61.623 62.100 0.022 0.000 1.033 100 T CB 0.592 69.465 68.868 0.008 0.000 0.995 100 T HN 0.651 nan 8.240 nan 0.000 0.536 101 I N 0.660 121.256 120.570 0.044 0.000 2.361 101 I HA -0.063 4.107 4.170 -0.000 0.000 0.251 101 I C 2.590 178.712 176.117 0.008 0.000 1.133 101 I CA 1.529 62.853 61.300 0.039 0.000 1.413 101 I CB -0.714 37.294 38.000 0.013 0.000 1.073 101 I HN 0.877 nan 8.210 nan 0.000 0.424 102 A N 0.105 122.922 122.820 -0.004 0.000 1.930 102 A HA -0.205 4.115 4.320 -0.000 0.000 0.217 102 A C 2.100 179.670 177.584 -0.022 0.000 1.175 102 A CA 1.628 53.657 52.037 -0.014 0.000 0.627 102 A CB -0.527 18.465 19.000 -0.013 0.000 0.815 102 A HN 0.558 nan 8.150 nan 0.000 0.443 103 E N -0.697 119.481 120.200 -0.037 0.000 2.285 103 E HA 0.044 4.393 4.350 -0.000 0.000 0.194 103 E C 0.280 176.818 176.600 -0.104 0.000 0.997 103 E CA 0.043 56.400 56.400 -0.073 0.000 0.845 103 E CB -0.084 29.555 29.700 -0.103 0.000 0.782 103 E HN 0.607 nan 8.360 nan 0.000 0.491 104 M N 2.135 121.701 119.600 -0.057 0.000 2.235 104 M HA 0.077 4.557 4.480 -0.000 0.000 0.351 104 M C -0.297 176.048 176.300 0.076 0.000 1.178 104 M CA -0.348 54.954 55.300 0.003 0.000 1.143 104 M CB 0.642 33.378 32.600 0.227 0.000 1.530 104 M HN -0.060 nan 8.290 nan 0.000 0.461 105 D N 0.066 120.551 120.400 0.142 0.000 2.384 105 D HA 0.153 4.793 4.640 -0.000 0.000 0.250 105 D C 0.446 176.869 176.300 0.204 0.000 1.029 105 D CA -0.723 53.359 54.000 0.137 0.000 0.990 105 D CB 0.659 41.525 40.800 0.110 0.000 1.175 105 D HN 0.676 nan 8.370 nan 0.000 0.532 106 E N -0.308 119.976 120.200 0.140 0.000 2.160 106 E HA -0.271 4.079 4.350 -0.000 0.000 0.195 106 E C 1.760 178.506 176.600 0.243 0.000 0.991 106 E CA 1.300 57.785 56.400 0.142 0.000 0.810 106 E CB -0.169 29.601 29.700 0.116 0.000 0.742 106 E HN 0.549 nan 8.360 nan 0.000 0.466 107 A N 0.292 123.265 122.820 0.254 0.000 1.929 107 A HA -0.123 4.197 4.320 -0.000 0.000 0.216 107 A C 1.902 179.634 177.584 0.247 0.000 1.176 107 A CA 0.869 53.063 52.037 0.262 0.000 0.628 107 A CB -0.704 18.410 19.000 0.190 0.000 0.816 107 A HN 0.475 nan 8.150 nan 0.000 0.444 108 F N -0.346 119.686 119.950 0.136 0.000 2.102 108 F HA -0.198 4.329 4.527 -0.000 0.000 0.298 108 F C 2.187 178.062 175.800 0.126 0.000 1.105 108 F CA 1.871 59.940 58.000 0.116 0.000 1.239 108 F CB -0.354 38.710 39.000 0.107 0.000 0.991 108 F HN 0.545 nan 8.300 nan 0.000 0.474 109 W N 1.097 122.417 121.300 0.035 0.000 2.315 109 W HA -0.308 4.352 4.660 -0.000 0.000 0.323 109 W C 2.522 178.909 176.519 -0.221 0.000 1.233 109 W CA 2.455 59.723 57.345 -0.127 0.000 1.267 109 W CB -1.006 28.352 29.460 -0.169 0.000 1.160 109 W HN 0.157 nan 8.180 nan 0.000 0.474 110 H N 0.011 119.123 119.070 0.070 0.000 2.387 110 H HA -0.213 4.343 4.556 -0.000 0.000 0.299 110 H C 2.187 177.420 175.328 -0.158 0.000 1.099 110 H CA 2.089 58.109 56.048 -0.047 0.000 1.315 110 H CB -0.779 29.019 29.762 0.059 0.000 1.380 110 H HN 0.418 nan 8.280 nan 0.000 0.513 111 Q N 0.854 120.615 119.800 -0.064 0.000 2.061 111 Q HA -0.119 4.221 4.340 -0.000 0.000 0.204 111 Q C 2.330 178.170 176.000 -0.266 0.000 0.984 111 Q CA 1.858 57.571 55.803 -0.151 0.000 0.846 111 Q CB 0.142 28.775 28.738 -0.175 0.000 0.902 111 Q HN 0.202 nan 8.270 nan 0.000 0.421 112 V N 0.967 120.596 119.914 -0.474 0.000 2.307 112 V HA -0.249 3.871 4.120 -0.000 0.000 0.245 112 V C 2.412 178.302 176.094 -0.339 0.000 1.045 112 V CA 1.163 63.205 62.300 -0.431 0.000 1.024 112 V CB -0.529 30.963 31.823 -0.551 0.000 0.651 112 V HN 0.440 nan 8.190 nan 0.000 0.449 113 L N -0.051 120.903 121.223 -0.448 0.000 2.093 113 L HA -0.144 4.196 4.340 -0.000 0.000 0.208 113 L C 2.306 179.076 176.870 -0.166 0.000 1.085 113 L CA 1.928 56.554 54.840 -0.356 0.000 0.755 113 L CB -1.249 40.542 42.059 -0.446 0.000 0.904 113 L HN 0.407 nan 8.230 nan 0.000 0.435 114 D N -0.747 119.586 120.400 -0.111 0.000 2.097 114 D HA -0.141 4.499 4.640 -0.000 0.000 0.197 114 D C 2.236 178.516 176.300 -0.034 0.000 0.984 114 D CA 0.910 54.882 54.000 -0.046 0.000 0.826 114 D CB -0.129 40.659 40.800 -0.019 0.000 0.973 114 D HN 0.101 nan 8.370 nan 0.000 0.460 115 V N 1.163 121.048 119.914 -0.048 0.000 2.515 115 V HA -0.151 3.969 4.120 -0.000 0.000 0.250 115 V C 1.635 177.743 176.094 0.023 0.000 1.058 115 V CA 1.587 63.878 62.300 -0.014 0.000 1.064 115 V CB -0.184 31.623 31.823 -0.028 0.000 0.675 115 V HN 0.161 nan 8.190 nan 0.000 0.461 116 N N -0.801 117.895 118.700 -0.006 0.000 2.336 116 N HA 0.014 4.754 4.740 -0.000 0.000 0.177 116 N C 1.423 176.929 175.510 -0.006 0.000 1.018 116 N CA 1.450 54.515 53.050 0.026 0.000 0.878 116 N CB 0.526 39.004 38.487 -0.015 0.000 0.997 116 N HN 0.438 nan 8.380 nan 0.000 0.433 117 L N 0.463 121.642 121.223 -0.073 0.000 2.541 117 L HA 0.201 4.541 4.340 -0.000 0.000 0.187 117 L C 1.990 178.776 176.870 -0.140 0.000 1.098 117 L CA 1.278 56.036 54.840 -0.138 0.000 0.846 117 L CB -0.890 41.087 42.059 -0.136 0.000 1.151 117 L HN -0.116 nan 8.230 nan 0.000 0.492 118 T N -0.010 114.505 114.554 -0.065 0.000 2.699 118 T HA -0.203 4.147 4.350 -0.000 0.000 0.268 118 T C 2.006 176.729 174.700 0.038 0.000 1.036 118 T CA 1.852 63.962 62.100 0.016 0.000 1.147 118 T CB -0.652 68.233 68.868 0.029 0.000 0.862 118 T HN 0.621 nan 8.240 nan 0.000 0.446 119 S N 1.884 117.588 115.700 0.007 0.000 2.383 119 S HA -0.106 4.364 4.470 -0.000 0.000 0.229 119 S C 2.025 176.537 174.600 -0.147 0.000 1.030 119 S CA 1.040 59.259 58.200 0.031 0.000 1.002 119 S CB -0.719 62.574 63.200 0.155 0.000 0.829 119 S HN 0.306 nan 8.310 nan 0.000 0.467 120 L N 0.944 121.918 121.223 -0.414 0.000 2.056 120 L HA 0.139 4.479 4.340 -0.000 0.000 0.207 120 L C 2.126 178.664 176.870 -0.553 0.000 1.078 120 L CA 1.743 56.044 54.840 -0.899 0.000 0.749 120 L CB -1.378 40.192 42.059 -0.816 0.000 0.901 120 L HN 0.385 nan 8.230 nan 0.000 0.433 121 F N -0.159 119.459 119.950 -0.553 0.000 2.095 121 F HA -0.239 4.287 4.527 -0.000 0.000 0.298 121 F C 1.991 177.718 175.800 -0.123 0.000 1.104 121 F CA 1.974 59.798 58.000 -0.295 0.000 1.232 121 F CB -0.540 38.353 39.000 -0.178 0.000 0.987 121 F HN 0.089 nan 8.300 nan 0.000 0.475 122 L N 0.066 121.053 121.223 -0.393 0.000 2.027 122 L HA -0.191 4.148 4.340 -0.000 0.000 0.206 122 L C 2.743 179.428 176.870 -0.308 0.000 1.074 122 L CA 1.948 56.529 54.840 -0.433 0.000 0.745 122 L CB -1.324 40.638 42.059 -0.160 0.000 0.898 122 L HN 0.404 nan 8.230 nan 0.000 0.433 123 T N -2.668 111.759 114.554 -0.212 0.000 2.857 123 T HA -0.033 4.317 4.350 -0.000 0.000 0.266 123 T C 1.940 176.562 174.700 -0.130 0.000 1.048 123 T CA 0.820 62.845 62.100 -0.125 0.000 1.139 123 T CB -0.211 68.659 68.868 0.003 0.000 0.874 123 T HN 0.267 nan 8.240 nan 0.000 0.455 124 A N 2.187 124.917 122.820 -0.149 0.000 1.877 124 A HA -0.023 4.297 4.320 -0.000 0.000 0.216 124 A C 2.424 179.953 177.584 -0.091 0.000 1.186 124 A CA 1.935 53.940 52.037 -0.054 0.000 0.620 124 A CB -0.834 18.228 19.000 0.104 0.000 0.822 124 A HN 0.607 nan 8.150 nan 0.000 0.443 125 K N -0.834 119.443 120.400 -0.206 0.000 2.044 125 K HA -0.176 4.144 4.320 -0.000 0.000 0.210 125 K C 1.996 178.493 176.600 -0.173 0.000 1.049 125 K CA 2.055 58.196 56.287 -0.242 0.000 0.927 125 K CB -0.398 31.783 32.500 -0.531 0.000 0.713 125 K HN 0.462 nan 8.250 nan 0.000 0.443 126 T N 0.559 115.004 114.554 -0.181 0.000 2.777 126 T HA -0.067 4.283 4.350 -0.000 0.000 0.266 126 T C 1.887 176.534 174.700 -0.089 0.000 1.040 126 T CA 1.276 63.302 62.100 -0.124 0.000 1.141 126 T CB -0.241 68.556 68.868 -0.118 0.000 0.868 126 T HN 0.418 nan 8.240 nan 0.000 0.444 127 A N 1.044 123.815 122.820 -0.082 0.000 1.969 127 A HA 0.109 4.429 4.320 -0.000 0.000 0.218 127 A C 2.277 179.825 177.584 -0.061 0.000 1.169 127 A CA 0.851 52.849 52.037 -0.065 0.000 0.635 127 A CB -0.830 18.137 19.000 -0.056 0.000 0.810 127 A HN 0.446 nan 8.150 nan 0.000 0.445 128 L N -0.429 120.759 121.223 -0.058 0.000 2.013 128 L HA -0.177 4.163 4.340 -0.000 0.000 0.212 128 L C -0.484 176.357 176.870 -0.049 0.000 1.073 128 L CA 1.814 56.624 54.840 -0.049 0.000 0.753 128 L CB -1.218 40.816 42.059 -0.042 0.000 0.890 128 L HN 0.279 nan 8.230 nan 0.000 0.432 129 P HA -0.113 nan 4.420 nan 0.000 0.223 129 P C 0.788 178.060 177.300 -0.047 0.000 1.151 129 P CA 0.989 64.063 63.100 -0.044 0.000 0.787 129 P CB 0.100 31.776 31.700 -0.041 0.000 0.788 130 K N -1.367 119.000 120.400 -0.055 0.000 2.404 130 K HA 0.224 4.544 4.320 -0.000 0.000 0.194 130 K C 0.810 177.360 176.600 -0.082 0.000 1.023 130 K CA 0.115 56.365 56.287 -0.062 0.000 1.094 130 K CB -0.201 32.262 32.500 -0.060 0.000 0.841 130 K HN 0.334 nan 8.250 nan 0.000 0.523 131 M N 0.552 120.105 119.600 -0.078 0.000 2.342 131 M HA 0.315 4.795 4.480 -0.000 0.000 0.332 131 M C 0.267 176.513 176.300 -0.089 0.000 1.166 131 M CA -0.560 54.682 55.300 -0.096 0.000 1.086 131 M CB 1.367 33.924 32.600 -0.072 0.000 1.541 131 M HN -0.059 nan 8.290 nan 0.000 0.462 132 A N 1.966 124.719 122.820 -0.113 0.000 2.332 132 A HA 0.313 4.633 4.320 -0.000 0.000 0.258 132 A C -0.235 177.343 177.584 -0.010 0.000 1.087 132 A CA -0.473 51.530 52.037 -0.056 0.000 0.802 132 A CB 0.294 19.285 19.000 -0.016 0.000 1.042 132 A HN 0.782 nan 8.150 nan 0.000 0.489 133 K N 0.564 120.967 120.400 0.004 0.000 2.451 133 K HA 0.365 4.685 4.320 -0.000 0.000 0.280 133 K C 1.056 177.660 176.600 0.007 0.000 1.020 133 K CA 1.336 57.622 56.287 -0.001 0.000 1.008 133 K CB -0.209 32.292 32.500 0.002 0.000 0.917 133 K HN 1.845 nan 8.250 nan 0.000 0.478 134 G N 2.380 111.168 108.800 -0.021 0.000 2.159 134 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.256 134 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.256 134 G C 0.481 175.372 174.900 -0.015 0.000 0.977 134 G CA -0.050 45.026 45.100 -0.039 0.000 0.652 134 G HN 1.033 nan 8.290 nan 0.000 0.531 135 G N -0.175 108.628 108.800 0.005 0.000 2.559 135 G HA2 0.617 4.577 3.960 -0.000 0.000 0.235 135 G HA3 0.617 4.577 3.960 -0.000 0.000 0.235 135 G C 0.240 175.131 174.900 -0.015 0.000 1.266 135 G CA 0.690 45.798 45.100 0.013 0.000 0.847 135 G HN 1.670 nan 8.290 nan 0.000 0.583 136 A N 1.056 123.872 122.820 -0.006 0.000 2.355 136 A HA 0.713 5.033 4.320 -0.000 0.000 0.317 136 A C -0.268 177.307 177.584 -0.016 0.000 1.094 136 A CA -0.670 51.357 52.037 -0.017 0.000 0.764 136 A CB 1.096 20.093 19.000 -0.005 0.000 1.230 136 A HN 0.626 nan 8.150 nan 0.000 0.448 137 I N 2.287 122.852 120.570 -0.008 0.000 2.412 137 I HA 0.447 4.617 4.170 -0.000 0.000 0.296 137 I C -0.790 175.347 176.117 0.034 0.000 0.987 137 I CA -0.888 60.420 61.300 0.013 0.000 1.180 137 I CB 1.872 39.889 38.000 0.028 0.000 1.340 137 I HN 0.287 nan 8.210 nan 0.000 0.455 138 V N 4.488 124.437 119.914 0.058 0.000 2.444 138 V HA 0.376 4.495 4.120 -0.000 0.000 0.294 138 V C 0.293 176.472 176.094 0.141 0.000 1.022 138 V CA -0.528 61.828 62.300 0.093 0.000 0.850 138 V CB 1.729 33.618 31.823 0.111 0.000 0.992 138 V HN 0.901 nan 8.190 nan 0.000 0.426 139 T N 1.072 115.728 114.554 0.170 0.000 2.936 139 T HA 0.695 5.045 4.350 -0.000 0.000 0.282 139 T C -0.800 174.095 174.700 0.326 0.000 1.003 139 T CA -0.539 61.700 62.100 0.232 0.000 1.005 139 T CB 1.689 70.677 68.868 0.200 0.000 1.097 139 T HN 0.230 nan 8.240 nan 0.000 0.532 140 F N 1.672 121.683 119.950 0.101 0.000 2.311 140 F HA 0.630 5.157 4.527 -0.000 0.000 0.371 140 F C 0.568 176.400 175.800 0.052 0.000 1.083 140 F CA -0.934 57.113 58.000 0.078 0.000 1.113 140 F CB 0.900 39.945 39.000 0.075 0.000 1.349 140 F HN 0.820 nan 8.300 nan 0.000 0.470 141 S N 2.798 118.459 115.700 -0.065 0.000 2.496 141 S HA 0.823 5.293 4.470 -0.000 0.000 0.260 141 S C -0.522 173.914 174.600 -0.274 0.000 1.122 141 S CA -0.057 58.065 58.200 -0.131 0.000 1.019 141 S CB 1.104 64.277 63.200 -0.045 0.000 1.226 141 S HN 0.658 nan 8.310 nan 0.000 0.502 142 S N -1.197 114.391 115.700 -0.186 0.000 2.680 142 S HA 0.229 4.699 4.470 -0.000 0.000 0.284 142 S C -0.245 174.297 174.600 -0.096 0.000 1.055 142 S CA -0.427 57.669 58.200 -0.174 0.000 0.849 142 S CB 0.543 63.620 63.200 -0.205 0.000 1.068 142 S HN 0.645 nan 8.310 nan 0.000 0.453 143 Q N 1.613 121.381 119.800 -0.054 0.000 2.226 143 Q HA -0.045 4.295 4.340 -0.000 0.000 0.204 143 Q C 2.260 178.250 176.000 -0.017 0.000 0.975 143 Q CA 1.699 57.489 55.803 -0.022 0.000 0.866 143 Q CB -0.275 28.460 28.738 -0.005 0.000 0.915 143 Q HN 0.791 nan 8.270 nan 0.000 0.440 144 A N 0.563 123.372 122.820 -0.018 0.000 2.019 144 A HA -0.100 4.220 4.320 -0.000 0.000 0.219 144 A C 2.206 179.758 177.584 -0.053 0.000 1.164 144 A CA 1.425 53.456 52.037 -0.010 0.000 0.644 144 A CB -0.932 18.092 19.000 0.039 0.000 0.805 144 A HN 0.487 nan 8.150 nan 0.000 0.449 145 G N -0.563 108.179 108.800 -0.097 0.000 2.448 145 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.219 145 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.219 145 G C 1.770 176.650 174.900 -0.033 0.000 1.127 145 G CA 0.838 45.888 45.100 -0.085 0.000 0.766 145 G HN 0.592 nan 8.290 nan 0.000 0.552 146 R N 0.472 120.960 120.500 -0.020 0.000 2.066 146 R HA 0.023 4.363 4.340 -0.000 0.000 0.224 146 R C 1.877 178.180 176.300 0.006 0.000 1.122 146 R CA 1.490 57.589 56.100 -0.001 0.000 0.974 146 R CB -0.121 30.181 30.300 0.003 0.000 0.871 146 R HN 0.525 nan 8.270 nan 0.000 0.435 147 D N -1.840 118.565 120.400 0.007 0.000 2.369 147 D HA 0.122 4.762 4.640 -0.000 0.000 0.211 147 D C 0.989 177.303 176.300 0.024 0.000 1.077 147 D CA 0.596 54.606 54.000 0.016 0.000 0.842 147 D CB 0.880 41.691 40.800 0.019 0.000 0.947 147 D HN 0.281 nan 8.370 nan 0.000 0.509 148 G N -0.864 107.950 108.800 0.022 0.000 2.194 148 G HA2 0.093 4.053 3.960 -0.000 0.000 0.236 148 G HA3 0.093 4.053 3.960 -0.000 0.000 0.236 148 G C 0.922 175.853 174.900 0.053 0.000 0.987 148 G CA 0.184 45.306 45.100 0.036 0.000 0.635 148 G HN 1.363 nan 8.290 nan 0.000 0.520 149 G N -1.181 107.652 108.800 0.054 0.000 2.796 149 G HA2 0.454 4.414 3.960 -0.000 0.000 0.571 149 G HA3 0.454 4.414 3.960 -0.000 0.000 0.571 149 G C 0.779 175.729 174.900 0.084 0.000 1.370 149 G CA 0.626 45.778 45.100 0.086 0.000 0.856 149 G HN 2.030 nan 8.290 nan 0.000 0.538 150 G N -0.500 108.359 108.800 0.097 0.000 2.537 150 G HA2 0.740 4.700 3.960 -0.000 0.000 0.297 150 G HA3 0.740 4.700 3.960 -0.000 0.000 0.297 150 G C -2.342 172.603 174.900 0.075 0.000 1.310 150 G CA -0.629 44.516 45.100 0.076 0.000 1.027 150 G HN 0.680 nan 8.290 nan 0.000 0.505 151 P HA 0.191 nan 4.420 nan 0.000 0.261 151 P C 0.912 178.247 177.300 0.059 0.000 1.183 151 P CA 1.528 64.658 63.100 0.050 0.000 0.761 151 P CB 0.835 32.555 31.700 0.034 0.000 0.785 152 G N 3.024 111.863 108.800 0.066 0.000 2.184 152 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.264 152 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.264 152 G C 0.757 175.729 174.900 0.119 0.000 0.975 152 G CA 0.226 45.370 45.100 0.073 0.000 0.642 152 G HN 0.779 nan 8.290 nan 0.000 0.536 153 A N -0.375 122.525 122.820 0.134 0.000 2.462 153 A HA 0.668 4.988 4.320 -0.000 0.000 0.261 153 A C 1.838 179.555 177.584 0.223 0.000 1.323 153 A CA 1.025 53.176 52.037 0.189 0.000 0.913 153 A CB -0.071 19.045 19.000 0.194 0.000 1.028 153 A HN 1.198 nan 8.150 nan 0.000 0.511 154 L N -0.629 120.719 121.223 0.208 0.000 2.141 154 L HA -0.004 4.336 4.340 -0.000 0.000 0.209 154 L C 2.347 179.355 176.870 0.229 0.000 1.094 154 L CA 2.340 57.308 54.840 0.213 0.000 0.763 154 L CB -0.427 41.765 42.059 0.222 0.000 0.908 154 L HN 0.332 nan 8.230 nan 0.000 0.437 155 A N -1.166 121.796 122.820 0.236 0.000 1.898 155 A HA -0.231 4.089 4.320 -0.000 0.000 0.216 155 A C 2.259 179.755 177.584 -0.148 0.000 1.181 155 A CA 1.540 53.528 52.037 -0.082 0.000 0.620 155 A CB -1.182 17.754 19.000 -0.107 0.000 0.819 155 A HN 0.622 nan 8.150 nan 0.000 0.442 156 Y N 0.929 121.167 120.300 -0.103 0.000 2.097 156 Y HA -0.188 4.362 4.550 -0.000 0.000 0.282 156 Y C 2.669 178.529 175.900 -0.066 0.000 1.152 156 Y CA 1.547 59.593 58.100 -0.089 0.000 1.136 156 Y CB -0.822 37.624 38.460 -0.023 0.000 0.975 156 Y HN 0.300 nan 8.280 nan 0.000 0.498 157 A N -0.590 122.163 122.820 -0.112 0.000 1.908 157 A HA -0.234 4.086 4.320 -0.000 0.000 0.218 157 A C 2.257 179.740 177.584 -0.169 0.000 1.181 157 A CA 2.562 54.484 52.037 -0.191 0.000 0.627 157 A CB -1.463 17.539 19.000 0.003 0.000 0.818 157 A HN 0.558 nan 8.150 nan 0.000 0.445 158 T N 0.522 115.028 114.554 -0.080 0.000 2.746 158 T HA -0.165 4.185 4.350 -0.000 0.000 0.267 158 T C 2.331 176.962 174.700 -0.114 0.000 1.039 158 T CA 2.072 64.151 62.100 -0.036 0.000 1.142 158 T CB -0.470 68.447 68.868 0.083 0.000 0.866 158 T HN 0.831 nan 8.240 nan 0.000 0.444 159 S N 1.389 116.958 115.700 -0.218 0.000 2.402 159 S HA -0.053 4.417 4.470 -0.000 0.000 0.229 159 S C 1.947 176.430 174.600 -0.194 0.000 1.021 159 S CA 0.611 58.682 58.200 -0.214 0.000 0.974 159 S CB -0.214 62.840 63.200 -0.243 0.000 0.800 159 S HN 0.255 nan 8.310 nan 0.000 0.484 160 K N 1.362 121.590 120.400 -0.287 0.000 2.155 160 K HA 0.128 4.448 4.320 -0.000 0.000 0.203 160 K C 2.368 178.886 176.600 -0.137 0.000 1.052 160 K CA 1.152 57.281 56.287 -0.263 0.000 0.948 160 K CB -1.194 31.042 32.500 -0.439 0.000 0.728 160 K HN 0.529 nan 8.250 nan 0.000 0.448 161 G N 1.396 110.133 108.800 -0.104 0.000 2.402 161 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.216 161 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.216 161 G C 1.734 176.630 174.900 -0.006 0.000 1.162 161 G CA 1.102 46.179 45.100 -0.039 0.000 0.777 161 G HN 0.337 nan 8.290 nan 0.000 0.539 162 A N 0.366 123.177 122.820 -0.014 0.000 1.892 162 A HA -0.059 4.261 4.320 -0.000 0.000 0.218 162 A C 2.603 180.218 177.584 0.052 0.000 1.188 162 A CA 2.124 54.172 52.037 0.019 0.000 0.631 162 A CB -0.877 18.116 19.000 -0.012 0.000 0.822 162 A HN 0.305 nan 8.150 nan 0.000 0.447 163 V N -0.475 119.443 119.914 0.006 0.000 2.392 163 V HA -0.329 3.791 4.120 -0.000 0.000 0.249 163 V C 2.590 178.755 176.094 0.118 0.000 1.059 163 V CA 2.282 64.610 62.300 0.047 0.000 1.051 163 V CB -0.636 31.192 31.823 0.008 0.000 0.658 163 V HN 0.602 nan 8.190 nan 0.000 0.455 164 M N -0.601 119.039 119.600 0.067 0.000 2.099 164 M HA -0.167 4.313 4.480 -0.000 0.000 0.262 164 M C 2.268 178.621 176.300 0.087 0.000 1.067 164 M CA 2.110 57.452 55.300 0.070 0.000 1.124 164 M CB -0.399 32.222 32.600 0.035 0.000 1.353 164 M HN 0.389 nan 8.290 nan 0.000 0.410 165 T N 0.019 114.625 114.554 0.086 0.000 2.821 165 T HA -0.150 4.200 4.350 -0.000 0.000 0.267 165 T C 1.360 176.121 174.700 0.101 0.000 1.046 165 T CA 1.159 63.304 62.100 0.076 0.000 1.139 165 T CB -0.457 68.450 68.868 0.066 0.000 0.871 165 T HN 0.366 nan 8.240 nan 0.000 0.454 166 F N 2.181 122.135 119.950 0.005 0.000 2.126 166 F HA -0.199 4.328 4.527 -0.000 0.000 0.299 166 F C 2.384 178.190 175.800 0.011 0.000 1.096 166 F CA 1.399 59.405 58.000 0.010 0.000 1.255 166 F CB -0.700 38.307 39.000 0.011 0.000 0.997 166 F HN 0.053 nan 8.300 nan 0.000 0.479 167 T N 0.627 115.297 114.554 0.192 0.000 2.720 167 T HA -0.199 4.151 4.350 -0.000 0.000 0.268 167 T C 1.989 176.671 174.700 -0.029 0.000 1.037 167 T CA 1.809 63.961 62.100 0.087 0.000 1.144 167 T CB -0.259 68.682 68.868 0.122 0.000 0.864 167 T HN 0.286 nan 8.240 nan 0.000 0.444 168 R N 0.329 120.821 120.500 -0.014 0.000 2.066 168 R HA 0.017 4.357 4.340 -0.000 0.000 0.232 168 R C 2.930 179.184 176.300 -0.077 0.000 1.131 168 R CA 1.292 57.374 56.100 -0.030 0.000 0.955 168 R CB -0.723 29.575 30.300 -0.003 0.000 0.851 168 R HN 0.425 nan 8.270 nan 0.000 0.432 169 G N 1.210 109.941 108.800 -0.115 0.000 2.421 169 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.216 169 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.216 169 G C 1.333 176.106 174.900 -0.212 0.000 1.171 169 G CA 0.356 45.367 45.100 -0.147 0.000 0.775 169 G HN 0.146 nan 8.290 nan 0.000 0.543 170 L N 1.381 122.387 121.223 -0.362 0.000 2.083 170 L HA 0.129 4.468 4.340 -0.000 0.000 0.209 170 L C 3.082 179.842 176.870 -0.183 0.000 1.083 170 L CA 2.038 56.660 54.840 -0.364 0.000 0.752 170 L CB -0.632 41.069 42.059 -0.598 0.000 0.899 170 L HN 0.242 nan 8.230 nan 0.000 0.433 171 A N -0.758 121.981 122.820 -0.136 0.000 1.940 171 A HA -0.252 4.068 4.320 -0.000 0.000 0.219 171 A C 2.335 179.879 177.584 -0.066 0.000 1.176 171 A CA 2.043 54.032 52.037 -0.081 0.000 0.631 171 A CB -0.476 18.491 19.000 -0.055 0.000 0.814 171 A HN 0.507 nan 8.150 nan 0.000 0.446 172 K N -0.702 119.657 120.400 -0.068 0.000 2.103 172 K HA -0.123 4.197 4.320 -0.000 0.000 0.204 172 K C 2.116 178.686 176.600 -0.051 0.000 1.052 172 K CA 1.382 57.641 56.287 -0.048 0.000 0.945 172 K CB -0.083 32.391 32.500 -0.042 0.000 0.722 172 K HN 0.715 nan 8.250 nan 0.000 0.443 173 E N 0.923 121.080 120.200 -0.071 0.000 2.107 173 E HA -0.133 4.217 4.350 -0.000 0.000 0.191 173 E C 1.554 178.122 176.600 -0.053 0.000 0.982 173 E CA 1.257 57.620 56.400 -0.062 0.000 0.809 173 E CB 0.332 29.985 29.700 -0.078 0.000 0.756 173 E HN 0.208 nan 8.360 nan 0.000 0.459 174 V N -2.226 117.652 119.914 -0.061 0.000 3.621 174 V HA 0.417 4.537 4.120 -0.000 0.000 0.285 174 V C 0.784 176.852 176.094 -0.044 0.000 1.346 174 V CA 0.102 62.372 62.300 -0.050 0.000 1.104 174 V CB 0.190 31.981 31.823 -0.053 0.000 0.913 174 V HN 0.157 nan 8.190 nan 0.000 0.432 175 G N 1.450 110.225 108.800 -0.042 0.000 2.476 175 G HA2 0.571 4.531 3.960 -0.000 0.000 0.286 175 G HA3 0.571 4.531 3.960 -0.000 0.000 0.286 175 G C -0.949 173.936 174.900 -0.025 0.000 1.177 175 G CA -0.503 44.575 45.100 -0.037 0.000 0.870 175 G HN 0.367 nan 8.290 nan 0.000 0.528 176 P HA 0.080 nan 4.420 nan 0.000 0.251 176 P C 1.284 178.557 177.300 -0.045 0.000 1.223 176 P CA 0.197 63.279 63.100 -0.030 0.000 0.796 176 P CB 0.440 32.134 31.700 -0.009 0.000 1.068 177 K N -0.108 120.270 120.400 -0.036 0.000 2.032 177 K HA -0.069 4.251 4.320 -0.000 0.000 0.209 177 K C 0.513 177.083 176.600 -0.049 0.000 1.048 177 K CA 1.028 57.292 56.287 -0.038 0.000 0.927 177 K CB -0.007 32.476 32.500 -0.029 0.000 0.712 177 K HN 0.052 nan 8.250 nan 0.000 0.441 178 I N 2.050 122.590 120.570 -0.050 0.000 2.441 178 I HA 0.249 4.419 4.170 -0.000 0.000 0.295 178 I C -0.207 175.873 176.117 -0.062 0.000 0.994 178 I CA -0.643 60.626 61.300 -0.052 0.000 1.144 178 I CB 1.735 39.709 38.000 -0.043 0.000 1.314 178 I HN 0.147 nan 8.210 nan 0.000 0.445 179 R N 4.090 124.549 120.500 -0.069 0.000 2.457 179 R HA 0.759 5.099 4.340 -0.000 0.000 0.284 179 R C -1.045 175.225 176.300 -0.051 0.000 1.024 179 R CA -0.791 55.266 56.100 -0.073 0.000 1.025 179 R CB 1.510 31.753 30.300 -0.096 0.000 1.063 179 R HN 0.337 nan 8.270 nan 0.000 0.493 180 V N 2.513 122.398 119.914 -0.048 0.000 2.525 180 V HA 0.411 4.531 4.120 -0.000 0.000 0.299 180 V C -0.564 175.513 176.094 -0.029 0.000 1.034 180 V CA -0.940 61.346 62.300 -0.024 0.000 0.863 180 V CB 1.637 33.446 31.823 -0.023 0.000 0.999 180 V HN 0.809 nan 8.190 nan 0.000 0.423 181 N N 1.932 120.621 118.700 -0.018 0.000 2.647 181 N HA 0.845 5.584 4.740 -0.000 0.000 0.266 181 N C -0.924 174.600 175.510 0.024 0.000 1.373 181 N CA -0.480 52.545 53.050 -0.042 0.000 0.807 181 N CB 2.814 41.205 38.487 -0.160 0.000 1.513 181 N HN 0.805 nan 8.380 nan 0.000 0.505 182 A N 0.345 123.187 122.820 0.037 0.000 2.386 182 A HA 0.631 4.951 4.320 -0.000 0.000 0.311 182 A C -0.166 177.494 177.584 0.127 0.000 1.068 182 A CA -0.700 51.400 52.037 0.105 0.000 0.743 182 A CB 0.976 20.038 19.000 0.104 0.000 1.258 182 A HN 0.408 nan 8.150 nan 0.000 0.429 183 V N -1.351 118.672 119.914 0.181 0.000 2.644 183 V HA 0.617 4.737 4.120 -0.000 0.000 0.295 183 V C -0.219 175.919 176.094 0.072 0.000 1.053 183 V CA -0.584 61.828 62.300 0.186 0.000 0.987 183 V CB 0.759 32.734 31.823 0.253 0.000 1.006 183 V HN 0.863 nan 8.190 nan 0.000 0.472 184 C N 6.416 125.749 119.300 0.056 0.000 2.816 184 C HA 0.547 5.007 4.460 -0.000 0.000 0.255 184 C C -2.332 172.638 174.990 -0.034 0.000 1.141 184 C CA -0.848 58.158 59.018 -0.020 0.000 1.554 184 C CB -0.105 27.648 27.740 0.021 0.000 1.778 184 C HN 0.841 nan 8.230 nan 0.000 0.429 185 P HA 0.374 nan 4.420 nan 0.000 0.276 185 P C 0.447 177.721 177.300 -0.044 0.000 1.261 185 P CA 0.378 63.445 63.100 -0.055 0.000 0.800 185 P CB 0.924 32.578 31.700 -0.078 0.000 1.066 186 G N -0.267 108.526 108.800 -0.012 0.000 3.022 186 G HA2 0.622 4.582 3.960 -0.000 0.000 0.157 186 G HA3 0.622 4.582 3.960 -0.000 0.000 0.157 186 G C -0.557 174.351 174.900 0.013 0.000 1.468 186 G CA -0.526 44.577 45.100 0.005 0.000 1.058 186 G HN 0.412 nan 8.290 nan 0.000 0.581 187 M N -0.429 119.188 119.600 0.028 0.000 2.618 187 M HA 0.373 4.853 4.480 -0.000 0.000 0.281 187 M C -1.499 174.830 176.300 0.049 0.000 1.267 187 M CA -0.705 54.617 55.300 0.037 0.000 0.845 187 M CB 2.669 35.305 32.600 0.060 0.000 1.732 187 M HN 0.104 nan 8.290 nan 0.000 0.461 188 I N 1.801 122.404 120.570 0.056 0.000 2.325 188 I HA 0.210 4.380 4.170 -0.000 0.000 0.291 188 I C 0.463 176.718 176.117 0.230 0.000 1.019 188 I CA -0.152 61.209 61.300 0.103 0.000 1.302 188 I CB 0.820 38.837 38.000 0.029 0.000 1.401 188 I HN 0.660 nan 8.210 nan 0.000 0.485 189 S N 3.665 119.463 115.700 0.164 0.000 2.565 189 S HA 0.215 4.684 4.470 -0.000 0.000 0.274 189 S C 1.104 175.789 174.600 0.141 0.000 1.309 189 S CA -0.206 58.077 58.200 0.139 0.000 1.043 189 S CB 1.007 64.251 63.200 0.073 0.000 0.939 189 S HN 0.737 nan 8.310 nan 0.000 0.504 190 T N -0.615 113.962 114.554 0.037 0.000 3.129 190 T HA 0.245 4.595 4.350 -0.000 0.000 0.251 190 T C 1.255 175.911 174.700 -0.073 0.000 1.117 190 T CA 0.508 62.537 62.100 -0.119 0.000 1.034 190 T CB -1.375 67.287 68.868 -0.343 0.000 0.968 190 T HN 1.062 nan 8.240 nan 0.000 0.526 214 E N 1.032 121.241 120.200 0.015 0.000 2.134 214 E HA 0.343 4.693 4.350 -0.000 0.000 0.278 214 E C 0.296 176.905 176.600 0.015 0.000 0.959 214 E CA -0.510 55.900 56.400 0.018 0.000 0.783 214 E CB 1.854 31.571 29.700 0.027 0.000 1.095 214 E HN 0.583 nan 8.360 nan 0.000 0.399 215 G N 1.579 110.387 108.800 0.013 0.000 2.562 215 G HA2 0.313 4.273 3.960 -0.000 0.000 0.275 215 G HA3 0.313 4.273 3.960 -0.000 0.000 0.275 215 G C 0.010 174.917 174.900 0.013 0.000 1.196 215 G CA -0.331 44.777 45.100 0.012 0.000 0.908 215 G HN 0.484 nan 8.290 nan 0.000 0.524 216 S N -1.419 114.286 115.700 0.010 0.000 2.786 216 S HA 0.427 4.897 4.470 -0.000 0.000 0.307 216 S C 1.501 176.111 174.600 0.016 0.000 1.121 216 S CA 0.261 58.463 58.200 0.003 0.000 0.975 216 S CB 1.310 64.506 63.200 -0.006 0.000 1.220 216 S HN 0.384 nan 8.310 nan 0.000 0.550 217 S N 1.108 116.815 115.700 0.011 0.000 2.423 217 S HA -0.121 4.349 4.470 -0.000 0.000 0.238 217 S C 1.724 176.330 174.600 0.010 0.000 1.028 217 S CA 1.518 59.733 58.200 0.025 0.000 1.000 217 S CB -0.620 62.581 63.200 0.002 0.000 0.797 217 S HN 0.693 nan 8.310 nan 0.000 0.487 218 E N 1.322 121.521 120.200 -0.002 0.000 2.106 218 E HA -0.106 4.244 4.350 -0.000 0.000 0.192 218 E C 1.435 178.031 176.600 -0.007 0.000 0.984 218 E CA 0.876 57.269 56.400 -0.012 0.000 0.806 218 E CB -0.349 29.343 29.700 -0.013 0.000 0.750 218 E HN 0.606 nan 8.360 nan 0.000 0.458 219 D N 0.672 121.076 120.400 0.008 0.000 2.137 219 D HA -0.058 4.582 4.640 -0.000 0.000 0.202 219 D C 2.217 178.539 176.300 0.036 0.000 0.970 219 D CA 0.569 54.578 54.000 0.015 0.000 0.837 219 D CB 0.011 40.820 40.800 0.015 0.000 0.981 219 D HN -0.001 nan 8.370 nan 0.000 0.475 220 V N 2.328 122.278 119.914 0.059 0.000 2.282 220 V HA -0.284 3.836 4.120 -0.000 0.000 0.249 220 V C 2.748 178.894 176.094 0.085 0.000 1.057 220 V CA 1.917 64.281 62.300 0.107 0.000 1.032 220 V CB -0.966 30.963 31.823 0.176 0.000 0.645 220 V HN 0.165 nan 8.190 nan 0.000 0.447 221 A N 0.649 123.485 122.820 0.028 0.000 1.948 221 A HA -0.193 4.127 4.320 -0.000 0.000 0.220 221 A C 2.418 179.955 177.584 -0.077 0.000 1.177 221 A CA 2.241 54.250 52.037 -0.047 0.000 0.636 221 A CB -1.270 17.680 19.000 -0.082 0.000 0.815 221 A HN 0.571 nan 8.150 nan 0.000 0.449 222 G N -0.579 108.205 108.800 -0.026 0.000 2.408 222 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.217 222 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.217 222 G C 1.458 176.404 174.900 0.077 0.000 1.150 222 G CA 1.128 46.227 45.100 -0.001 0.000 0.776 222 G HN 0.493 nan 8.290 nan 0.000 0.542 223 L N 0.898 122.184 121.223 0.105 0.000 2.056 223 L HA 0.029 4.369 4.340 -0.000 0.000 0.207 223 L C 2.923 179.941 176.870 0.247 0.000 1.078 223 L CA 1.316 56.275 54.840 0.197 0.000 0.749 223 L CB -0.568 41.601 42.059 0.184 0.000 0.901 223 L HN 0.078 nan 8.230 nan 0.000 0.433 224 V N 0.257 120.268 119.914 0.162 0.000 2.287 224 V HA -0.349 3.771 4.120 -0.000 0.000 0.248 224 V C 2.826 179.009 176.094 0.148 0.000 1.053 224 V CA 1.798 64.192 62.300 0.157 0.000 1.027 224 V CB -1.502 30.388 31.823 0.113 0.000 0.646 224 V HN 0.621 nan 8.190 nan 0.000 0.447 225 A N -0.356 122.441 122.820 -0.038 0.000 1.883 225 A HA -0.278 4.042 4.320 -0.000 0.000 0.217 225 A C 2.121 179.894 177.584 0.315 0.000 1.186 225 A CA 2.218 54.215 52.037 -0.067 0.000 0.624 225 A CB -0.815 18.043 19.000 -0.237 0.000 0.822 225 A HN 0.537 nan 8.150 nan 0.000 0.444 226 F N 0.664 120.704 119.950 0.151 0.000 2.065 226 F HA -0.217 4.310 4.527 0.000 0.000 0.298 226 F C 1.895 177.803 175.800 0.180 0.000 1.112 226 F CA 2.069 60.169 58.000 0.166 0.000 1.212 226 F CB -0.416 38.669 39.000 0.142 0.000 0.975 226 F HN 0.147 nan 8.300 nan 0.000 0.476 227 L N -0.273 120.995 121.223 0.075 0.000 2.265 227 L HA -0.157 4.183 4.340 -0.000 0.000 0.215 227 L C 2.467 179.313 176.870 -0.040 0.000 1.117 227 L CA 0.937 55.735 54.840 -0.070 0.000 0.782 227 L CB -0.885 41.201 42.059 0.045 0.000 0.914 227 L HN 0.324 nan 8.230 nan 0.000 0.441 228 A N -0.864 122.040 122.820 0.139 0.000 2.178 228 A HA 0.053 4.373 4.320 -0.000 0.000 0.211 228 A C 1.404 179.167 177.584 0.299 0.000 1.157 228 A CA 0.482 52.665 52.037 0.243 0.000 0.780 228 A CB -0.154 19.079 19.000 0.387 0.000 0.828 228 A HN 0.418 nan 8.150 nan 0.000 0.476 229 S N -0.518 115.263 115.700 0.135 0.000 2.681 229 S HA 0.243 4.713 4.470 -0.000 0.000 0.270 229 S C 0.336 174.828 174.600 -0.179 0.000 1.209 229 S CA -0.057 58.098 58.200 -0.074 0.000 0.988 229 S CB 0.637 63.736 63.200 -0.169 0.000 1.006 229 S HN 0.203 nan 8.310 nan 0.000 0.558 230 D N 0.729 121.011 120.400 -0.198 0.000 2.144 230 D HA -0.067 4.573 4.640 -0.000 0.000 0.199 230 D C 1.116 177.350 176.300 -0.109 0.000 0.984 230 D CA 1.265 55.181 54.000 -0.141 0.000 0.834 230 D CB -0.539 40.185 40.800 -0.127 0.000 0.955 230 D HN 0.605 nan 8.370 nan 0.000 0.465 231 D N -0.098 120.229 120.400 -0.122 0.000 2.351 231 D HA -0.058 4.582 4.640 -0.000 0.000 0.216 231 D C 1.124 177.337 176.300 -0.144 0.000 0.968 231 D CA 0.614 54.583 54.000 -0.051 0.000 0.899 231 D CB -0.071 40.793 40.800 0.107 0.000 0.907 231 D HN 0.168 nan 8.370 nan 0.000 0.514 232 A N -0.260 122.350 122.820 -0.350 0.000 2.545 232 A HA 0.550 4.870 4.320 -0.000 0.000 0.277 232 A C 1.923 179.404 177.584 -0.171 0.000 1.301 232 A CA 0.453 52.303 52.037 -0.313 0.000 0.935 232 A CB 0.090 18.743 19.000 -0.578 0.000 1.093 232 A HN 0.086 nan 8.150 nan 0.000 0.519 233 A N -0.638 122.098 122.820 -0.140 0.000 1.986 233 A HA -0.142 4.178 4.320 -0.000 0.000 0.220 233 A C 1.436 178.718 177.584 -0.503 0.000 1.171 233 A CA 1.534 53.400 52.037 -0.285 0.000 0.640 233 A CB -0.615 18.224 19.000 -0.269 0.000 0.811 233 A HN 0.618 nan 8.150 nan 0.000 0.451 234 Y N -1.090 119.201 120.300 -0.015 0.000 2.524 234 Y HA 0.328 4.877 4.550 -0.000 0.000 0.266 234 Y C 0.102 176.013 175.900 0.018 0.000 1.180 234 Y CA -0.401 57.703 58.100 0.006 0.000 1.244 234 Y CB 0.396 38.867 38.460 0.019 0.000 1.125 234 Y HN -0.014 nan 8.280 nan 0.000 0.524 235 V N 0.449 120.388 119.914 0.043 0.000 2.383 235 V HA 0.489 4.609 4.120 -0.000 0.000 0.275 235 V C 0.161 176.223 176.094 -0.054 0.000 1.036 235 V CA -0.253 62.061 62.300 0.022 0.000 0.889 235 V CB 1.403 33.218 31.823 -0.014 0.000 0.985 235 V HN 0.164 nan 8.190 nan 0.000 0.459 236 T N 2.783 117.321 114.554 -0.027 0.000 2.932 236 T HA 0.589 4.939 4.350 -0.000 0.000 0.318 236 T C 0.484 175.171 174.700 -0.021 0.000 1.265 236 T CA 0.670 62.742 62.100 -0.046 0.000 1.036 236 T CB 1.382 70.222 68.868 -0.047 0.000 1.209 236 T HN 1.507 nan 8.240 nan 0.000 0.484 237 G N 1.603 110.386 108.800 -0.029 0.000 2.159 237 G HA2 0.074 4.034 3.960 -0.000 0.000 0.256 237 G HA3 0.074 4.034 3.960 -0.000 0.000 0.256 237 G C 0.263 175.172 174.900 0.015 0.000 0.977 237 G CA 0.224 45.319 45.100 -0.008 0.000 0.652 237 G HN 1.290 nan 8.290 nan 0.000 0.531 238 A N -1.031 121.790 122.820 0.002 0.000 2.306 238 A HA 0.720 5.039 4.320 -0.000 0.000 0.330 238 A C 0.287 177.913 177.584 0.070 0.000 1.146 238 A CA 0.124 52.197 52.037 0.061 0.000 0.827 238 A CB 1.316 20.380 19.000 0.108 0.000 1.178 238 A HN 1.011 nan 8.150 nan 0.000 0.490 239 C N 1.635 121.038 119.300 0.171 0.000 2.281 239 C HA 0.538 4.998 4.460 -0.000 0.000 0.323 239 C C -1.049 174.161 174.990 0.366 0.000 1.270 239 C CA -0.519 58.613 59.018 0.190 0.000 1.559 239 C CB -1.055 26.757 27.740 0.119 0.000 2.239 239 C HN 0.640 nan 8.230 nan 0.000 0.488 240 Y N 2.495 122.839 120.300 0.073 0.000 2.385 240 Y HA 0.310 4.860 4.550 0.000 0.000 0.341 240 Y C 0.636 176.566 175.900 0.051 0.000 0.965 240 Y CA -0.593 57.551 58.100 0.074 0.000 1.180 240 Y CB 0.344 38.873 38.460 0.116 0.000 1.139 240 Y HN 0.625 nan 8.280 nan 0.000 0.502 241 D N 3.676 124.137 120.400 0.101 0.000 2.339 241 D HA 0.378 5.018 4.640 -0.000 0.000 0.245 241 D C -0.302 176.016 176.300 0.030 0.000 1.115 241 D CA 0.112 54.141 54.000 0.047 0.000 0.917 241 D CB 1.775 42.580 40.800 0.008 0.000 1.192 241 D HN 0.529 nan 8.370 nan 0.000 0.428 242 I N 0.783 121.369 120.570 0.027 0.000 2.775 242 I HA 0.181 4.351 4.170 -0.000 0.000 0.295 242 I C -1.401 174.723 176.117 0.012 0.000 1.287 242 I CA -0.788 60.523 61.300 0.018 0.000 1.029 242 I CB 1.706 39.733 38.000 0.044 0.000 1.282 242 I HN 0.092 nan 8.210 nan 0.000 0.426 243 N N 4.357 123.060 118.700 0.005 0.000 2.530 243 N HA 0.650 5.390 4.740 -0.000 0.000 0.277 243 N C 0.179 175.697 175.510 0.013 0.000 1.168 243 N CA 0.797 53.851 53.050 0.007 0.000 0.979 243 N CB 1.513 40.002 38.487 0.003 0.000 1.141 243 N HN 1.026 nan 8.380 nan 0.000 0.459 244 G N -0.854 107.955 108.800 0.015 0.000 2.725 244 G HA2 0.307 4.267 3.960 -0.000 0.000 0.220 244 G HA3 0.307 4.267 3.960 -0.000 0.000 0.220 244 G C -0.155 174.755 174.900 0.017 0.000 1.357 244 G CA -0.168 44.943 45.100 0.018 0.000 0.866 244 G HN 1.030 nan 8.290 nan 0.000 0.548 245 G N -3.623 105.186 108.800 0.015 0.000 2.335 245 G HA2 0.643 4.603 3.960 -0.000 0.000 0.291 245 G HA3 0.643 4.603 3.960 -0.000 0.000 0.291 245 G C 0.642 175.550 174.900 0.013 0.000 1.261 245 G CA 1.255 46.366 45.100 0.019 0.000 0.871 245 G HN 2.276 nan 8.290 nan 0.000 0.491 246 V N -1.798 118.134 119.914 0.029 0.000 3.605 246 V HA 0.663 4.783 4.120 -0.000 0.000 0.284 246 V C 0.386 176.437 176.094 -0.072 0.000 1.386 246 V CA 1.288 63.608 62.300 0.034 0.000 1.053 246 V CB -0.439 31.512 31.823 0.212 0.000 0.857 246 V HN 1.498 nan 8.190 nan 0.000 0.436 247 L N -3.779 117.381 121.223 -0.105 0.000 2.479 247 L HA 0.740 5.080 4.340 -0.000 0.000 0.255 247 L C -0.806 175.978 176.870 -0.142 0.000 1.026 247 L CA -1.107 53.624 54.840 -0.182 0.000 0.842 247 L CB 1.149 43.140 42.059 -0.113 0.000 1.444 247 L HN -0.070 nan 8.230 nan 0.000 0.409 248 F N 1.246 121.188 119.950 -0.014 0.000 2.484 248 F HA 0.484 5.011 4.527 -0.000 0.000 0.360 248 F C 1.423 177.215 175.800 -0.013 0.000 1.101 248 F CA 0.123 58.117 58.000 -0.009 0.000 1.251 248 F CB 1.419 40.413 39.000 -0.010 0.000 1.132 248 F HN 0.832 nan 8.300 nan 0.000 0.570 249 S N 0.000 115.828 115.700 0.214 0.000 2.498 249 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 249 S CA 0.000 58.270 58.200 0.117 0.000 1.107 249 S CB 0.000 63.255 63.200 0.091 0.000 0.593 249 S HN 0.000 nan 8.310 nan 0.000 0.517