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 3nk6_1_A DATA FIRST_RESID 2 DATA SEQUENCE TEPAIITNAS DPAVQRIIDV TKHSXXXXKT TLIEDTEPLM ECIRAGVQFI DATA SEQUENCE EVYGSSGTPL DPALLDLCRQ REIPVRLIDV SIVNQLFXXX XXAKVFGIAR DATA SEQUENCE VPRPARLADI AERGGDVVVL DGVKIVGNIG AIVRTSLALG AAGIVLVDSD DATA SEQUENCE LATIADRRLL RASRGYVFSL PVVLADREEA VSFLRDNDIA LMVLDTDGDL DATA SEQUENCE GVKDLGDRAD RMALVFGSEK GGPSGLFQEA SAGTVSIPML SSTESLNVSV DATA SEQUENCE SVGIALHERS ARNFAVRRAA AQA 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.704 174.700 0.007 0.000 1.109 2 T CA 0.000 62.104 62.100 0.007 0.000 1.349 2 T CB 0.000 68.873 68.868 0.008 0.000 0.612 3 E N 2.180 122.384 120.200 0.007 0.000 2.320 3 E HA -0.111 4.238 4.350 -0.001 0.000 0.234 3 E C -2.353 174.252 176.600 0.008 0.000 1.183 3 E CA 0.161 56.565 56.400 0.007 0.000 0.713 3 E CB -1.373 28.331 29.700 0.005 0.000 1.226 3 E HN 0.489 nan 8.360 nan 0.000 0.382 4 P HA 0.094 nan 4.420 nan 0.000 0.269 4 P C -0.348 176.958 177.300 0.011 0.000 1.209 4 P CA 0.137 63.244 63.100 0.011 0.000 0.776 4 P CB 0.671 32.380 31.700 0.014 0.000 0.876 5 A N 2.722 125.549 122.820 0.011 0.000 2.580 5 A HA -0.051 4.269 4.320 -0.001 0.000 0.244 5 A C 1.353 178.944 177.584 0.012 0.000 1.045 5 A CA 0.102 52.145 52.037 0.010 0.000 0.761 5 A CB -0.817 18.189 19.000 0.009 0.000 0.962 5 A HN 0.576 nan 8.150 nan 0.000 0.512 6 I N 2.989 123.565 120.570 0.010 0.000 2.493 6 I HA -0.208 3.961 4.170 -0.001 0.000 0.254 6 I C 2.047 178.173 176.117 0.015 0.000 1.160 6 I CA 1.105 62.412 61.300 0.012 0.000 1.445 6 I CB -0.394 37.612 38.000 0.009 0.000 1.086 6 I HN 0.821 nan 8.210 nan 0.000 0.433 7 I N 0.568 121.146 120.570 0.013 0.000 2.614 7 I HA -0.136 4.033 4.170 -0.001 0.000 0.258 7 I C 0.530 176.662 176.117 0.025 0.000 1.189 7 I CA 0.831 62.140 61.300 0.015 0.000 1.462 7 I CB -0.013 37.992 38.000 0.007 0.000 1.092 7 I HN 0.161 nan 8.210 nan 0.000 0.442 8 T N 3.179 117.749 114.554 0.026 0.000 2.834 8 T HA 0.048 4.397 4.350 -0.001 0.000 0.298 8 T C 0.077 174.802 174.700 0.042 0.000 0.966 8 T CA -0.360 61.762 62.100 0.037 0.000 1.141 8 T CB -0.021 68.866 68.868 0.032 0.000 0.905 8 T HN 0.205 nan 8.240 nan 0.000 0.535 9 N N 2.401 121.135 118.700 0.057 0.000 2.438 9 N HA 0.273 5.012 4.740 -0.001 0.000 0.267 9 N C 0.593 176.128 175.510 0.042 0.000 1.222 9 N CA -0.210 52.872 53.050 0.053 0.000 0.930 9 N CB 1.001 39.528 38.487 0.067 0.000 1.083 9 N HN 0.763 nan 8.380 nan 0.000 0.476 10 A N 1.315 124.154 122.820 0.032 0.000 2.324 10 A HA 0.124 4.443 4.320 -0.001 0.000 0.220 10 A C 1.691 179.287 177.584 0.021 0.000 1.209 10 A CA -0.006 52.047 52.037 0.027 0.000 0.918 10 A CB 0.187 19.201 19.000 0.023 0.000 0.959 10 A HN 0.524 nan 8.150 nan 0.000 0.507 11 S N -1.019 114.692 115.700 0.019 0.000 2.702 11 S HA 0.180 4.650 4.470 -0.001 0.000 0.166 11 S C 0.710 175.315 174.600 0.009 0.000 1.143 11 S CA 0.942 59.150 58.200 0.013 0.000 1.904 11 S CB 0.299 63.506 63.200 0.012 0.000 0.492 11 S HN 0.431 nan 8.310 nan 0.000 0.431 12 D N -0.868 119.535 120.400 0.005 0.000 1.996 12 D HA 0.202 4.842 4.640 -0.001 0.000 0.613 12 D C -2.602 173.694 176.300 -0.008 0.000 0.806 12 D CA -0.019 53.979 54.000 -0.003 0.000 1.127 12 D CB 0.199 40.997 40.800 -0.004 0.000 1.417 12 D HN 0.283 nan 8.370 nan 0.000 0.450 13 P HA 0.482 nan 4.420 nan 0.000 0.287 13 P C -0.233 177.072 177.300 0.008 0.000 1.279 13 P CA -0.056 63.044 63.100 0.001 0.000 0.867 13 P CB 2.057 33.760 31.700 0.005 0.000 1.127 14 A N 0.492 123.320 122.820 0.013 0.000 2.226 14 A HA 0.109 4.428 4.320 -0.001 0.000 0.207 14 A C 1.470 179.062 177.584 0.014 0.000 1.293 14 A CA 0.533 52.576 52.037 0.011 0.000 0.968 14 A CB -0.927 18.083 19.000 0.017 0.000 1.044 14 A HN 0.348 nan 8.150 nan 0.000 0.493 15 V N -1.614 118.317 119.914 0.028 0.000 2.626 15 V HA -0.216 3.903 4.120 -0.001 0.000 0.252 15 V C 2.153 178.224 176.094 -0.040 0.000 1.067 15 V CA 2.199 64.522 62.300 0.038 0.000 1.081 15 V CB -1.148 30.748 31.823 0.121 0.000 0.686 15 V HN 0.399 nan 8.190 nan 0.000 0.468 16 Q N 0.765 120.535 119.800 -0.051 0.000 2.020 16 Q HA -0.149 4.191 4.340 -0.001 0.000 0.202 16 Q C 2.530 178.487 176.000 -0.072 0.000 0.982 16 Q CA 2.354 58.112 55.803 -0.076 0.000 0.838 16 Q CB -0.534 28.176 28.738 -0.047 0.000 0.899 16 Q HN 0.657 nan 8.270 nan 0.000 0.423 17 R N 0.131 120.605 120.500 -0.043 0.000 2.103 17 R HA -0.169 4.170 4.340 -0.001 0.000 0.242 17 R C 2.182 178.449 176.300 -0.055 0.000 1.142 17 R CA 1.566 57.642 56.100 -0.040 0.000 0.960 17 R CB -0.473 29.818 30.300 -0.015 0.000 0.858 17 R HN 0.434 nan 8.270 nan 0.000 0.439 18 I N 0.393 120.943 120.570 -0.033 0.000 2.439 18 I HA -0.214 3.955 4.170 -0.001 0.000 0.251 18 I C 1.830 177.920 176.117 -0.045 0.000 1.139 18 I CA 1.013 62.299 61.300 -0.023 0.000 1.438 18 I CB 0.103 38.116 38.000 0.021 0.000 1.085 18 I HN 0.240 nan 8.210 nan 0.000 0.427 19 I N 0.631 121.163 120.570 -0.064 0.000 2.233 19 I HA -0.258 3.911 4.170 -0.001 0.000 0.243 19 I C 2.004 178.006 176.117 -0.191 0.000 1.093 19 I CA 1.104 62.355 61.300 -0.082 0.000 1.380 19 I CB -0.447 37.503 38.000 -0.083 0.000 1.067 19 I HN 0.177 nan 8.210 nan 0.000 0.413 20 D N 0.571 120.840 120.400 -0.218 0.000 2.104 20 D HA -0.172 4.468 4.640 -0.001 0.000 0.194 20 D C 2.389 178.373 176.300 -0.527 0.000 0.994 20 D CA 1.182 54.991 54.000 -0.318 0.000 0.830 20 D CB -0.559 40.123 40.800 -0.196 0.000 0.959 20 D HN 0.090 nan 8.370 nan 0.000 0.452 21 V N 1.167 120.873 119.914 -0.346 0.000 2.278 21 V HA -0.301 3.818 4.120 -0.001 0.000 0.251 21 V C 2.747 178.668 176.094 -0.289 0.000 1.062 21 V CA 2.590 64.706 62.300 -0.307 0.000 1.038 21 V CB -0.866 30.892 31.823 -0.108 0.000 0.646 21 V HN 0.455 nan 8.190 nan 0.000 0.447 22 T N -0.880 113.559 114.554 -0.191 0.000 3.023 22 T HA -0.159 4.190 4.350 -0.001 0.000 0.266 22 T C 1.759 176.371 174.700 -0.148 0.000 1.093 22 T CA 1.220 63.249 62.100 -0.118 0.000 1.129 22 T CB -0.342 68.501 68.868 -0.042 0.000 0.899 22 T HN 0.689 nan 8.240 nan 0.000 0.491 23 K N 1.903 122.154 120.400 -0.249 0.000 2.147 23 K HA -0.184 4.135 4.320 -0.001 0.000 0.205 23 K C 1.127 177.654 176.600 -0.122 0.000 1.049 23 K CA 1.725 57.880 56.287 -0.220 0.000 0.936 23 K CB -0.573 31.742 32.500 -0.308 0.000 0.722 23 K HN 0.740 nan 8.250 nan 0.000 0.446 24 H N -1.024 118.010 119.070 -0.059 0.000 2.624 24 H HA 0.496 5.051 4.556 -0.001 0.000 0.233 24 H C -0.893 174.419 175.328 -0.027 0.000 1.376 24 H CA -0.665 55.358 56.048 -0.042 0.000 1.137 24 H CB -0.203 29.531 29.762 -0.047 0.000 1.867 24 H HN 0.182 nan 8.280 nan 0.000 0.547 31 T N -2.024 112.515 114.554 -0.026 0.000 2.865 31 T HA 0.840 5.190 4.350 -0.001 0.000 0.294 31 T C -0.581 174.113 174.700 -0.009 0.000 1.119 31 T CA -0.659 61.420 62.100 -0.036 0.000 1.007 31 T CB 2.208 71.062 68.868 -0.022 0.000 1.225 31 T HN 0.206 nan 8.240 nan 0.000 0.515 32 T N -0.090 114.461 114.554 -0.005 0.000 2.762 32 T HA 0.593 4.942 4.350 -0.001 0.000 0.301 32 T C -2.039 172.712 174.700 0.084 0.000 1.299 32 T CA -0.683 61.443 62.100 0.043 0.000 1.005 32 T CB 1.424 70.337 68.868 0.076 0.000 1.377 32 T HN 0.539 nan 8.240 nan 0.000 0.504 33 L N 2.540 123.842 121.223 0.131 0.000 2.307 33 L HA 0.657 4.996 4.340 -0.001 0.000 0.284 33 L C -0.480 176.535 176.870 0.241 0.000 1.023 33 L CA -0.517 54.460 54.840 0.228 0.000 0.810 33 L CB 1.023 43.210 42.059 0.213 0.000 1.231 33 L HN 0.587 nan 8.230 nan 0.000 0.423 34 I N 3.333 124.097 120.570 0.323 0.000 2.378 34 I HA 0.346 4.516 4.170 -0.001 0.000 0.291 34 I C -0.255 176.050 176.117 0.313 0.000 0.992 34 I CA -0.546 60.937 61.300 0.304 0.000 1.154 34 I CB 1.627 39.852 38.000 0.375 0.000 1.315 34 I HN 0.563 nan 8.210 nan 0.000 0.448 35 E N 5.559 125.885 120.200 0.210 0.000 2.195 35 E HA 0.563 4.913 4.350 -0.001 0.000 0.271 35 E C -1.549 175.105 176.600 0.089 0.000 0.923 35 E CA -0.848 55.645 56.400 0.156 0.000 0.790 35 E CB 1.612 31.346 29.700 0.057 0.000 1.155 35 E HN 0.421 nan 8.360 nan 0.000 0.402 36 D N 0.463 120.901 120.400 0.065 0.000 10.617 36 D HA -0.118 4.521 4.640 -0.001 0.000 0.335 36 D C 0.340 176.649 176.300 0.016 0.000 3.150 36 D CA 0.559 54.573 54.000 0.023 0.000 2.701 36 D CB -0.531 40.277 40.800 0.012 0.000 1.251 36 D HN 0.488 nan 8.370 nan 0.000 0.951 37 T N 0.910 115.462 114.554 -0.004 0.000 2.643 37 T HA -0.168 4.182 4.350 -0.001 0.000 0.264 37 T C 1.660 176.345 174.700 -0.024 0.000 1.045 37 T CA 2.075 64.161 62.100 -0.023 0.000 1.155 37 T CB -0.152 68.702 68.868 -0.024 0.000 0.863 37 T HN 0.470 nan 8.240 nan 0.000 0.420 38 E N 1.304 121.499 120.200 -0.008 0.000 2.058 38 E HA -0.084 4.266 4.350 -0.001 0.000 0.194 38 E C -0.493 176.086 176.600 -0.034 0.000 0.997 38 E CA 1.333 57.728 56.400 -0.008 0.000 0.801 38 E CB -1.357 28.357 29.700 0.025 0.000 0.746 38 E HN 0.433 nan 8.360 nan 0.000 0.450 39 P HA -0.138 nan 4.420 nan 0.000 0.216 39 P C 1.181 178.490 177.300 0.016 0.000 1.153 39 P CA 1.011 64.100 63.100 -0.017 0.000 0.848 39 P CB 0.047 31.771 31.700 0.040 0.000 0.787 40 L N -1.739 119.499 121.223 0.026 0.000 2.012 40 L HA -0.209 4.131 4.340 -0.001 0.000 0.210 40 L C 2.575 179.405 176.870 -0.068 0.000 1.073 40 L CA 1.754 56.588 54.840 -0.010 0.000 0.748 40 L CB -0.776 41.209 42.059 -0.124 0.000 0.891 40 L HN -0.010 nan 8.230 nan 0.000 0.431 41 M N -1.150 118.401 119.600 -0.080 0.000 2.229 41 M HA -0.186 4.294 4.480 -0.001 0.000 0.264 41 M C 2.175 178.436 176.300 -0.064 0.000 1.063 41 M CA 1.282 56.534 55.300 -0.081 0.000 1.114 41 M CB -0.331 32.228 32.600 -0.068 0.000 1.387 41 M HN 0.149 nan 8.290 nan 0.000 0.420 42 E N 0.452 120.588 120.200 -0.106 0.000 2.047 42 E HA -0.142 4.207 4.350 -0.001 0.000 0.191 42 E C 1.924 178.487 176.600 -0.060 0.000 0.987 42 E CA 1.642 57.932 56.400 -0.182 0.000 0.799 42 E CB -0.358 29.020 29.700 -0.536 0.000 0.752 42 E HN 0.462 nan 8.360 nan 0.000 0.449 43 C N 0.066 119.392 119.300 0.042 0.000 2.413 43 C HA -0.078 4.382 4.460 -0.001 0.000 0.276 43 C C 2.630 177.761 174.990 0.235 0.000 1.248 43 C CA 0.802 59.944 59.018 0.206 0.000 1.742 43 C CB -1.072 26.900 27.740 0.386 0.000 2.017 43 C HN 0.476 nan 8.230 nan 0.000 0.481 44 I N 0.344 121.034 120.570 0.201 0.000 2.179 44 I HA -0.218 3.951 4.170 -0.001 0.000 0.242 44 I C 2.837 178.993 176.117 0.066 0.000 1.088 44 I CA 1.540 62.918 61.300 0.129 0.000 1.357 44 I CB -0.678 37.297 38.000 -0.042 0.000 1.051 44 I HN 0.298 nan 8.210 nan 0.000 0.409 45 R N 1.370 121.887 120.500 0.029 0.000 2.105 45 R HA -0.174 4.165 4.340 -0.001 0.000 0.239 45 R C 2.101 178.424 176.300 0.039 0.000 1.135 45 R CA 1.682 57.795 56.100 0.021 0.000 0.967 45 R CB -0.206 30.098 30.300 0.006 0.000 0.861 45 R HN 0.399 nan 8.270 nan 0.000 0.442 46 A N -0.595 122.257 122.820 0.054 0.000 2.235 46 A HA 0.179 4.499 4.320 -0.001 0.000 0.208 46 A C 1.248 178.869 177.584 0.061 0.000 1.172 46 A CA 0.874 52.953 52.037 0.070 0.000 0.786 46 A CB -0.037 19.023 19.000 0.101 0.000 0.804 46 A HN 0.589 nan 8.150 nan 0.000 0.479 47 G N -1.611 107.222 108.800 0.055 0.000 2.144 47 G HA2 -0.169 3.790 3.960 -0.001 0.000 0.218 47 G HA3 -0.169 3.790 3.960 -0.001 0.000 0.218 47 G C 0.102 175.003 174.900 0.002 0.000 0.988 47 G CA -0.040 45.079 45.100 0.032 0.000 0.659 47 G HN 0.720 nan 8.290 nan 0.000 0.522 48 V N 1.957 121.875 119.914 0.007 0.000 2.637 48 V HA 0.277 4.397 4.120 -0.001 0.000 0.296 48 V C 0.657 176.699 176.094 -0.087 0.000 1.046 48 V CA -0.064 62.154 62.300 -0.136 0.000 1.066 48 V CB 1.508 33.203 31.823 -0.215 0.000 0.968 48 V HN 0.393 nan 8.190 nan 0.000 0.483 49 Q N 3.972 123.658 119.800 -0.190 0.000 2.294 49 Q HA 0.406 4.746 4.340 -0.001 0.000 0.257 49 Q C -0.848 175.038 176.000 -0.190 0.000 0.955 49 Q CA 0.027 55.772 55.803 -0.097 0.000 0.936 49 Q CB 1.075 29.757 28.738 -0.093 0.000 1.188 49 Q HN 0.563 nan 8.270 nan 0.000 0.420 50 F N 1.496 121.413 119.950 -0.054 0.000 2.399 50 F HA 0.283 4.809 4.527 -0.002 0.000 0.334 50 F C 1.567 177.341 175.800 -0.044 0.000 1.097 50 F CA -0.515 57.459 58.000 -0.044 0.000 1.076 50 F CB 0.975 39.945 39.000 -0.050 0.000 1.162 50 F HN 0.460 nan 8.300 nan 0.000 0.495 51 I N 0.304 120.952 120.570 0.130 0.000 2.494 51 I HA 0.030 4.199 4.170 -0.001 0.000 0.250 51 I C 0.149 176.293 176.117 0.045 0.000 1.112 51 I CA 0.897 62.241 61.300 0.072 0.000 1.438 51 I CB 0.256 38.295 38.000 0.065 0.000 1.111 51 I HN 0.592 nan 8.210 nan 0.000 0.431 52 E N -0.678 119.550 120.200 0.046 0.000 2.401 52 E HA 0.357 4.706 4.350 -0.001 0.000 0.283 52 E C -1.732 174.687 176.600 -0.303 0.000 1.053 52 E CA -0.388 55.897 56.400 -0.191 0.000 0.842 52 E CB 2.018 31.537 29.700 -0.302 0.000 1.222 52 E HN -0.236 nan 8.360 nan 0.000 0.429 53 V N 3.387 122.992 119.914 -0.514 0.000 2.628 53 V HA 0.577 4.696 4.120 -0.001 0.000 0.306 53 V C -1.210 174.431 176.094 -0.756 0.000 1.045 53 V CA -0.442 61.556 62.300 -0.503 0.000 0.905 53 V CB 1.393 32.993 31.823 -0.372 0.000 0.997 53 V HN 0.592 nan 8.190 nan 0.000 0.436 54 Y N 1.337 121.353 120.300 -0.474 0.000 2.477 54 Y HA 0.781 5.330 4.550 -0.001 0.000 0.347 54 Y C 0.572 176.230 175.900 -0.404 0.000 0.981 54 Y CA -0.586 57.206 58.100 -0.512 0.000 1.033 54 Y CB 2.497 40.420 38.460 -0.894 0.000 1.245 54 Y HN 0.745 nan 8.280 nan 0.000 0.455 55 G N 0.291 109.068 108.800 -0.038 0.000 2.600 55 G HA2 0.538 4.497 3.960 -0.001 0.000 0.303 55 G HA3 0.538 4.497 3.960 -0.001 0.000 0.303 55 G C -1.217 173.738 174.900 0.092 0.000 1.253 55 G CA -0.999 44.112 45.100 0.018 0.000 0.974 55 G HN 0.490 nan 8.290 nan 0.000 0.483 56 S N 0.059 115.822 115.700 0.104 0.000 2.565 56 S HA 0.432 4.901 4.470 -0.001 0.000 0.276 56 S C 0.941 175.579 174.600 0.062 0.000 1.326 56 S CA -0.494 57.767 58.200 0.103 0.000 1.045 56 S CB 1.117 64.374 63.200 0.095 0.000 0.918 56 S HN 1.015 nan 8.310 nan 0.000 0.505 57 S N 1.658 117.394 115.700 0.059 0.000 2.573 57 S HA 0.491 4.961 4.470 -0.001 0.000 0.277 57 S C 1.344 175.963 174.600 0.030 0.000 1.346 57 S CA -0.087 58.137 58.200 0.040 0.000 1.034 57 S CB 0.291 63.514 63.200 0.039 0.000 0.879 57 S HN 1.633 nan 8.310 nan 0.000 0.528 58 G N -0.021 108.791 108.800 0.020 0.000 2.199 58 G HA2 -0.214 3.745 3.960 -0.001 0.000 0.254 58 G HA3 -0.214 3.745 3.960 -0.001 0.000 0.254 58 G C 0.191 175.098 174.900 0.012 0.000 0.982 58 G CA 0.309 45.418 45.100 0.015 0.000 0.632 58 G HN 1.300 nan 8.290 nan 0.000 0.529 59 T N 1.338 115.899 114.554 0.012 0.000 2.876 59 T HA 0.637 4.987 4.350 -0.001 0.000 0.289 59 T C -2.813 171.887 174.700 0.000 0.000 1.014 59 T CA -1.168 60.935 62.100 0.006 0.000 0.986 59 T CB 1.871 70.744 68.868 0.008 0.000 1.021 59 T HN 0.046 nan 8.240 nan 0.000 0.458 60 P HA 0.352 nan 4.420 nan 0.000 0.276 60 P C -0.603 176.687 177.300 -0.016 0.000 1.243 60 P CA -0.413 62.681 63.100 -0.011 0.000 0.768 60 P CB 0.286 31.980 31.700 -0.011 0.000 0.856 61 L N 2.743 123.951 121.223 -0.024 0.000 2.453 61 L HA 0.058 4.397 4.340 -0.001 0.000 0.272 61 L C 1.201 178.049 176.870 -0.036 0.000 1.182 61 L CA -0.078 54.742 54.840 -0.034 0.000 0.858 61 L CB 0.046 42.074 42.059 -0.050 0.000 1.120 61 L HN 0.446 nan 8.230 nan 0.000 0.474 62 D N 5.068 125.447 120.400 -0.036 0.000 2.662 62 D HA -0.084 4.555 4.640 -0.001 0.000 0.233 62 D C -1.590 174.686 176.300 -0.040 0.000 1.129 62 D CA -0.751 53.229 54.000 -0.034 0.000 0.851 62 D CB 1.318 42.097 40.800 -0.034 0.000 1.152 62 D HN 0.284 nan 8.370 nan 0.000 0.507 63 P HA -0.146 nan 4.420 nan 0.000 0.216 63 P C 0.908 178.184 177.300 -0.040 0.000 1.150 63 P CA 1.591 64.671 63.100 -0.034 0.000 0.843 63 P CB 0.158 31.843 31.700 -0.026 0.000 0.787 64 A N -0.753 122.045 122.820 -0.038 0.000 1.898 64 A HA -0.147 4.172 4.320 -0.001 0.000 0.216 64 A C 2.110 179.660 177.584 -0.056 0.000 1.181 64 A CA 1.274 53.287 52.037 -0.041 0.000 0.620 64 A CB -1.598 17.383 19.000 -0.033 0.000 0.819 64 A HN 0.152 nan 8.150 nan 0.000 0.442 65 L N 0.039 121.223 121.223 -0.066 0.000 2.012 65 L HA -0.134 4.206 4.340 -0.001 0.000 0.210 65 L C 2.278 179.088 176.870 -0.101 0.000 1.073 65 L CA 1.751 56.535 54.840 -0.093 0.000 0.748 65 L CB -0.610 41.389 42.059 -0.101 0.000 0.891 65 L HN 0.405 nan 8.230 nan 0.000 0.431 66 L N -0.540 120.633 121.223 -0.085 0.000 2.042 66 L HA -0.247 4.093 4.340 -0.001 0.000 0.210 66 L C 2.392 179.217 176.870 -0.075 0.000 1.076 66 L CA 1.689 56.479 54.840 -0.084 0.000 0.749 66 L CB -0.858 41.161 42.059 -0.067 0.000 0.893 66 L HN 0.394 nan 8.230 nan 0.000 0.432 67 D N 0.467 120.830 120.400 -0.062 0.000 2.103 67 D HA -0.246 4.394 4.640 -0.001 0.000 0.190 67 D C 2.285 178.549 176.300 -0.060 0.000 0.997 67 D CA 1.423 55.392 54.000 -0.053 0.000 0.833 67 D CB -0.137 40.638 40.800 -0.043 0.000 0.961 67 D HN 0.190 nan 8.370 nan 0.000 0.447 68 L N -0.177 121.005 121.223 -0.069 0.000 2.042 68 L HA -0.200 4.140 4.340 -0.001 0.000 0.210 68 L C 2.371 179.187 176.870 -0.091 0.000 1.076 68 L CA 1.264 56.059 54.840 -0.074 0.000 0.749 68 L CB -0.241 41.768 42.059 -0.083 0.000 0.893 68 L HN 0.273 nan 8.230 nan 0.000 0.432 69 C N -0.833 118.397 119.300 -0.117 0.000 2.419 69 C HA -0.151 4.308 4.460 -0.001 0.000 0.281 69 C C 2.821 177.756 174.990 -0.092 0.000 1.336 69 C CA 0.685 59.625 59.018 -0.129 0.000 1.770 69 C CB -1.126 26.516 27.740 -0.162 0.000 1.929 69 C HN 0.488 nan 8.230 nan 0.000 0.509 70 R N 0.706 121.160 120.500 -0.076 0.000 2.062 70 R HA -0.143 4.196 4.340 -0.001 0.000 0.231 70 R C 2.395 178.666 176.300 -0.048 0.000 1.136 70 R CA 1.522 57.587 56.100 -0.059 0.000 0.948 70 R CB -0.250 30.020 30.300 -0.050 0.000 0.845 70 R HN 0.619 nan 8.270 nan 0.000 0.430 71 Q N -0.034 119.738 119.800 -0.046 0.000 2.061 71 Q HA -0.144 4.196 4.340 -0.001 0.000 0.204 71 Q C 0.358 176.338 176.000 -0.033 0.000 0.984 71 Q CA 1.123 56.904 55.803 -0.036 0.000 0.846 71 Q CB -0.087 28.631 28.738 -0.034 0.000 0.902 71 Q HN 0.151 nan 8.270 nan 0.000 0.421 72 R N 1.156 121.631 120.500 -0.041 0.000 2.543 72 R HA 0.149 4.488 4.340 -0.001 0.000 0.268 72 R C 0.252 176.530 176.300 -0.037 0.000 1.067 72 R CA -0.210 55.871 56.100 -0.032 0.000 1.142 72 R CB 0.225 30.507 30.300 -0.030 0.000 1.110 72 R HN 0.075 nan 8.270 nan 0.000 0.549 73 E N 1.742 121.926 120.200 -0.026 0.000 2.452 73 E HA 0.173 4.522 4.350 -0.001 0.000 0.293 73 E C -0.190 176.389 176.600 -0.036 0.000 1.535 73 E CA 0.028 56.411 56.400 -0.029 0.000 1.816 73 E CB -0.518 29.170 29.700 -0.019 0.000 1.494 73 E HN 0.340 nan 8.360 nan 0.000 0.464 74 I N 2.465 123.001 120.570 -0.057 0.000 2.307 74 I HA 0.196 4.365 4.170 -0.001 0.000 0.289 74 I C -2.134 173.916 176.117 -0.113 0.000 1.021 74 I CA -2.242 59.012 61.300 -0.078 0.000 1.224 74 I CB 1.095 39.029 38.000 -0.110 0.000 1.376 74 I HN -0.192 nan 8.210 nan 0.000 0.470 75 P HA 0.106 nan 4.420 nan 0.000 0.268 75 P C -0.634 176.531 177.300 -0.225 0.000 1.204 75 P CA -0.037 62.979 63.100 -0.141 0.000 0.768 75 P CB 0.796 32.422 31.700 -0.123 0.000 0.842 76 V N 5.381 125.171 119.914 -0.207 0.000 2.555 76 V HA 0.555 4.675 4.120 -0.001 0.000 0.302 76 V C 0.354 176.325 176.094 -0.205 0.000 1.038 76 V CA -0.500 61.650 62.300 -0.250 0.000 0.887 76 V CB 1.784 33.498 31.823 -0.182 0.000 0.991 76 V HN 0.513 nan 8.190 nan 0.000 0.434 77 R N 3.292 123.652 120.500 -0.233 0.000 2.707 77 R HA 0.669 5.009 4.340 -0.001 0.000 0.272 77 R C -1.729 174.587 176.300 0.026 0.000 1.011 77 R CA -0.896 55.159 56.100 -0.074 0.000 0.893 77 R CB 2.461 32.753 30.300 -0.014 0.000 1.233 77 R HN 0.529 nan 8.270 nan 0.000 0.464 78 L N 2.991 124.248 121.223 0.056 0.000 2.322 78 L HA 0.599 4.939 4.340 -0.001 0.000 0.279 78 L C -0.227 176.710 176.870 0.112 0.000 1.036 78 L CA -0.760 54.127 54.840 0.077 0.000 0.807 78 L CB 1.407 43.491 42.059 0.041 0.000 1.226 78 L HN 0.409 nan 8.230 nan 0.000 0.433 79 I N 1.259 121.904 120.570 0.125 0.000 2.474 79 I HA 0.189 4.359 4.170 -0.001 0.000 0.294 79 I C 0.065 176.239 176.117 0.095 0.000 1.005 79 I CA -0.667 60.700 61.300 0.113 0.000 1.113 79 I CB 2.006 40.087 38.000 0.134 0.000 1.289 79 I HN 0.601 nan 8.210 nan 0.000 0.436 80 D N 4.303 124.746 120.400 0.071 0.000 2.533 80 D HA -0.029 4.610 4.640 -0.001 0.000 0.236 80 D C 1.229 177.572 176.300 0.071 0.000 1.137 80 D CA 0.133 54.169 54.000 0.059 0.000 0.867 80 D CB 1.565 42.392 40.800 0.044 0.000 1.170 80 D HN 0.330 nan 8.370 nan 0.000 0.474 81 V N 3.311 123.264 119.914 0.065 0.000 2.380 81 V HA -0.333 3.787 4.120 -0.001 0.000 0.251 81 V C 2.563 178.697 176.094 0.065 0.000 1.063 81 V CA 2.101 64.443 62.300 0.069 0.000 1.055 81 V CB -1.295 30.558 31.823 0.051 0.000 0.657 81 V HN 0.684 nan 8.190 nan 0.000 0.455 82 S N 1.092 116.821 115.700 0.050 0.000 2.374 82 S HA -0.221 4.248 4.470 -0.001 0.000 0.227 82 S C 1.920 176.547 174.600 0.044 0.000 1.037 82 S CA 2.162 60.386 58.200 0.041 0.000 1.024 82 S CB -0.757 62.461 63.200 0.031 0.000 0.861 82 S HN 0.587 nan 8.310 nan 0.000 0.456 83 I N 1.037 121.638 120.570 0.050 0.000 2.400 83 I HA -0.035 4.134 4.170 -0.001 0.000 0.248 83 I C 2.391 178.548 176.117 0.066 0.000 1.109 83 I CA 0.533 61.859 61.300 0.043 0.000 1.425 83 I CB -0.314 37.708 38.000 0.037 0.000 1.094 83 I HN 0.176 nan 8.210 nan 0.000 0.425 84 V N 0.674 120.662 119.914 0.123 0.000 2.407 84 V HA -0.201 3.919 4.120 -0.001 0.000 0.248 84 V C 0.644 176.863 176.094 0.207 0.000 1.055 84 V CA 1.361 63.791 62.300 0.217 0.000 1.049 84 V CB -0.825 31.160 31.823 0.269 0.000 0.662 84 V HN 0.428 nan 8.190 nan 0.000 0.455 85 N N 0.900 119.676 118.700 0.127 0.000 3.124 85 N HA 0.240 4.979 4.740 -0.001 0.000 0.284 85 N C 0.604 176.151 175.510 0.061 0.000 1.209 85 N CA 0.270 53.379 53.050 0.097 0.000 1.149 85 N CB 0.760 39.287 38.487 0.067 0.000 1.434 85 N HN 0.665 nan 8.380 nan 0.000 0.529 86 Q N -0.507 119.323 119.800 0.049 0.000 2.321 86 Q HA 0.047 4.386 4.340 -0.001 0.000 0.153 86 Q C -0.782 175.184 176.000 -0.056 0.000 0.744 86 Q CA 0.053 55.857 55.803 0.002 0.000 0.600 86 Q CB -0.325 28.414 28.738 0.001 0.000 0.999 86 Q HN 0.305 nan 8.270 nan 0.000 0.382 87 L N 1.956 123.121 121.223 -0.096 0.000 2.456 87 L HA 0.519 4.858 4.340 -0.001 0.000 0.257 87 L C 0.259 176.992 176.870 -0.229 0.000 1.162 87 L CA -0.560 54.065 54.840 -0.359 0.000 0.808 87 L CB 0.037 41.729 42.059 -0.611 0.000 1.136 87 L HN 0.181 nan 8.230 nan 0.000 0.466 95 K N -0.788 119.561 120.400 -0.085 0.000 2.365 95 K HA 0.436 4.755 4.320 -0.001 0.000 0.197 95 K C -0.208 176.437 176.600 0.076 0.000 1.042 95 K CA 1.351 57.643 56.287 0.009 0.000 0.987 95 K CB 0.490 32.989 32.500 -0.002 0.000 0.779 95 K HN 0.940 nan 8.250 nan 0.000 0.484 96 V N 0.680 120.653 119.914 0.098 0.000 2.891 96 V HA 0.586 4.705 4.120 -0.001 0.000 0.304 96 V C -2.041 174.199 176.094 0.244 0.000 1.171 96 V CA -0.877 61.493 62.300 0.116 0.000 0.943 96 V CB 1.357 33.189 31.823 0.015 0.000 1.037 96 V HN 0.174 nan 8.190 nan 0.000 0.427 97 F N 3.327 123.324 119.950 0.079 0.000 2.741 97 F HA 0.993 5.519 4.527 -0.001 0.000 0.311 97 F C -0.346 175.601 175.800 0.244 0.000 1.149 97 F CA -0.366 57.723 58.000 0.147 0.000 0.930 97 F CB 1.286 40.398 39.000 0.188 0.000 1.312 97 F HN 0.814 nan 8.300 nan 0.000 0.450 98 G N 1.440 110.492 108.800 0.419 0.000 2.620 98 G HA2 0.633 4.593 3.960 -0.001 0.000 0.301 98 G HA3 0.633 4.593 3.960 -0.001 0.000 0.301 98 G C -1.765 173.465 174.900 0.550 0.000 1.347 98 G CA -1.027 44.324 45.100 0.418 0.000 0.971 98 G HN 0.728 nan 8.290 nan 0.000 0.488 99 I N 1.569 122.414 120.570 0.459 0.000 2.325 99 I HA 0.484 4.654 4.170 -0.001 0.000 0.291 99 I C 0.493 176.674 176.117 0.106 0.000 1.019 99 I CA -0.326 61.148 61.300 0.291 0.000 1.302 99 I CB 1.068 39.234 38.000 0.277 0.000 1.401 99 I HN 0.547 nan 8.210 nan 0.000 0.485 100 A N 7.542 130.278 122.820 -0.139 0.000 2.413 100 A HA 0.668 4.987 4.320 -0.001 0.000 0.307 100 A C -0.200 177.204 177.584 -0.299 0.000 1.087 100 A CA -0.819 50.919 52.037 -0.499 0.000 0.750 100 A CB 1.389 19.733 19.000 -1.095 0.000 1.296 100 A HN 0.700 nan 8.150 nan 0.000 0.423 101 R N 0.577 120.896 120.500 -0.301 0.000 2.438 101 R HA 0.392 4.732 4.340 -0.001 0.000 0.287 101 R C -0.713 175.400 176.300 -0.310 0.000 1.077 101 R CA -0.322 55.644 56.100 -0.223 0.000 1.034 101 R CB 0.938 31.136 30.300 -0.170 0.000 0.993 101 R HN 0.488 nan 8.270 nan 0.000 0.459 102 V N 6.474 126.245 119.914 -0.238 0.000 2.470 102 V HA 0.093 4.213 4.120 -0.001 0.000 0.276 102 V C -1.717 174.199 176.094 -0.297 0.000 1.040 102 V CA -1.410 60.712 62.300 -0.298 0.000 1.008 102 V CB 0.634 32.401 31.823 -0.094 0.000 0.990 102 V HN 0.691 nan 8.190 nan 0.000 0.477 103 P HA 0.119 nan 4.420 nan 0.000 0.269 103 P C -0.061 177.172 177.300 -0.111 0.000 1.217 103 P CA -0.509 62.430 63.100 -0.268 0.000 0.783 103 P CB 0.424 31.942 31.700 -0.302 0.000 0.898 104 R N 2.890 123.351 120.500 -0.065 0.000 2.484 104 R HA 0.102 4.441 4.340 -0.001 0.000 0.293 104 R C -1.693 174.613 176.300 0.011 0.000 1.023 104 R CA -1.039 55.047 56.100 -0.023 0.000 1.037 104 R CB -0.565 29.724 30.300 -0.019 0.000 0.951 104 R HN 0.397 nan 8.270 nan 0.000 0.418 105 P HA -0.062 nan 4.420 nan 0.000 0.263 105 P C -0.884 176.436 177.300 0.034 0.000 1.175 105 P CA 0.125 63.254 63.100 0.048 0.000 0.761 105 P CB 0.645 32.365 31.700 0.033 0.000 0.794 106 A N 4.701 127.548 122.820 0.046 0.000 2.366 106 A HA 0.417 4.737 4.320 -0.001 0.000 0.249 106 A C 0.834 178.414 177.584 -0.007 0.000 1.084 106 A CA -0.301 51.751 52.037 0.026 0.000 0.794 106 A CB 0.255 19.277 19.000 0.038 0.000 1.034 106 A HN 0.656 nan 8.150 nan 0.000 0.491 107 R N 0.930 121.415 120.500 -0.026 0.000 2.919 107 R HA 0.517 4.856 4.340 -0.001 0.000 0.260 107 R C -0.287 175.931 176.300 -0.137 0.000 1.067 107 R CA -0.866 55.192 56.100 -0.069 0.000 1.003 107 R CB 0.041 30.313 30.300 -0.047 0.000 1.192 107 R HN 0.396 nan 8.270 nan 0.000 0.488 108 L N 1.441 122.500 121.223 -0.273 0.000 2.013 108 L HA -0.184 4.156 4.340 -0.001 0.000 0.212 108 L C 2.654 179.321 176.870 -0.338 0.000 1.073 108 L CA 2.726 57.188 54.840 -0.629 0.000 0.753 108 L CB -1.468 39.884 42.059 -1.178 0.000 0.890 108 L HN 0.973 nan 8.230 nan 0.000 0.432 109 A N -0.662 122.114 122.820 -0.074 0.000 1.948 109 A HA -0.255 4.064 4.320 -0.001 0.000 0.220 109 A C 1.989 179.635 177.584 0.104 0.000 1.177 109 A CA 1.981 54.094 52.037 0.126 0.000 0.636 109 A CB -0.694 18.365 19.000 0.097 0.000 0.815 109 A HN 0.464 nan 8.150 nan 0.000 0.449 110 D N 0.273 120.697 120.400 0.040 0.000 2.123 110 D HA -0.165 4.475 4.640 -0.001 0.000 0.196 110 D C 1.864 178.209 176.300 0.075 0.000 0.992 110 D CA 1.460 55.489 54.000 0.049 0.000 0.833 110 D CB -0.461 40.355 40.800 0.028 0.000 0.954 110 D HN 0.589 nan 8.370 nan 0.000 0.455 111 I N 1.188 121.801 120.570 0.072 0.000 2.163 111 I HA -0.265 3.905 4.170 -0.001 0.000 0.243 111 I C 2.546 178.777 176.117 0.190 0.000 1.085 111 I CA 1.174 62.546 61.300 0.121 0.000 1.347 111 I CB -0.436 37.633 38.000 0.114 0.000 1.044 111 I HN -0.069 nan 8.210 nan 0.000 0.408 112 A N 1.488 124.488 122.820 0.300 0.000 1.902 112 A HA -0.241 4.079 4.320 -0.001 0.000 0.217 112 A C 2.270 179.933 177.584 0.131 0.000 1.181 112 A CA 2.029 54.210 52.037 0.239 0.000 0.623 112 A CB -0.750 18.414 19.000 0.273 0.000 0.818 112 A HN 0.686 nan 8.150 nan 0.000 0.443 113 E N -0.556 119.715 120.200 0.118 0.000 2.208 113 E HA -0.164 4.186 4.350 -0.001 0.000 0.193 113 E C 2.102 178.744 176.600 0.069 0.000 0.988 113 E CA 0.864 57.312 56.400 0.080 0.000 0.828 113 E CB -0.351 29.391 29.700 0.070 0.000 0.763 113 E HN 0.597 nan 8.360 nan 0.000 0.478 114 R N 1.349 121.894 120.500 0.076 0.000 2.148 114 R HA -0.007 4.333 4.340 -0.001 0.000 0.227 114 R C 0.360 176.699 176.300 0.065 0.000 1.103 114 R CA 1.055 57.196 56.100 0.068 0.000 0.983 114 R CB -0.277 30.066 30.300 0.072 0.000 0.874 114 R HN 0.281 nan 8.270 nan 0.000 0.451 115 G N -1.082 107.759 108.800 0.068 0.000 2.777 115 G HA2 0.243 4.202 3.960 -0.001 0.000 0.686 115 G HA3 0.243 4.202 3.960 -0.001 0.000 0.686 115 G C -0.021 174.916 174.900 0.061 0.000 1.177 115 G CA -0.483 44.652 45.100 0.058 0.000 0.775 115 G HN 0.784 nan 8.290 nan 0.000 0.613 116 G N 1.179 110.010 108.800 0.052 0.000 2.566 116 G HA2 0.389 4.349 3.960 -0.001 0.000 0.599 116 G HA3 0.389 4.349 3.960 -0.001 0.000 0.599 116 G C -0.485 174.444 174.900 0.049 0.000 1.292 116 G CA 0.297 45.426 45.100 0.048 0.000 0.922 116 G HN 1.377 nan 8.290 nan 0.000 0.514 117 D N -0.628 119.796 120.400 0.041 0.000 2.362 117 D HA 0.438 5.077 4.640 -0.001 0.000 0.242 117 D C 0.610 176.952 176.300 0.070 0.000 1.132 117 D CA 0.091 54.118 54.000 0.045 0.000 0.907 117 D CB 1.558 42.377 40.800 0.032 0.000 1.195 117 D HN 0.490 nan 8.370 nan 0.000 0.429 118 V N 1.983 121.948 119.914 0.085 0.000 2.370 118 V HA 0.191 4.310 4.120 -0.001 0.000 0.279 118 V C 0.278 176.440 176.094 0.113 0.000 1.029 118 V CA -0.844 61.523 62.300 0.112 0.000 0.870 118 V CB 1.653 33.571 31.823 0.158 0.000 0.984 118 V HN 0.217 nan 8.190 nan 0.000 0.451 119 V N 6.229 126.212 119.914 0.115 0.000 2.385 119 V HA 0.308 4.428 4.120 -0.001 0.000 0.269 119 V C 0.044 176.213 176.094 0.126 0.000 1.043 119 V CA -0.276 62.119 62.300 0.159 0.000 0.906 119 V CB 1.499 33.376 31.823 0.091 0.000 0.995 119 V HN 0.643 nan 8.190 nan 0.000 0.467 120 V N 6.946 126.940 119.914 0.133 0.000 2.384 120 V HA 0.464 4.583 4.120 -0.001 0.000 0.287 120 V C -0.088 176.039 176.094 0.054 0.000 1.020 120 V CA -0.561 61.760 62.300 0.036 0.000 0.850 120 V CB 1.593 33.353 31.823 -0.105 0.000 0.987 120 V HN 0.604 nan 8.190 nan 0.000 0.436 121 L N 3.868 125.114 121.223 0.037 0.000 2.295 121 L HA 0.597 4.937 4.340 -0.001 0.000 0.285 121 L C -0.594 176.282 176.870 0.011 0.000 1.035 121 L CA -0.313 54.551 54.840 0.040 0.000 0.806 121 L CB 1.679 43.749 42.059 0.019 0.000 1.214 121 L HN 0.584 nan 8.230 nan 0.000 0.426 122 D N 2.223 122.626 120.400 0.005 0.000 2.446 122 D HA 0.415 5.055 4.640 -0.001 0.000 0.251 122 D C 0.784 177.120 176.300 0.059 0.000 1.137 122 D CA 0.261 54.283 54.000 0.036 0.000 0.890 122 D CB 1.170 41.949 40.800 -0.034 0.000 1.071 122 D HN 0.745 nan 8.370 nan 0.000 0.528 123 G N 2.346 111.184 108.800 0.064 0.000 2.159 123 G HA2 -0.243 3.717 3.960 -0.001 0.000 0.256 123 G HA3 -0.243 3.717 3.960 -0.001 0.000 0.256 123 G C 0.344 175.264 174.900 0.034 0.000 0.977 123 G CA 0.213 45.343 45.100 0.050 0.000 0.652 123 G HN 0.537 nan 8.290 nan 0.000 0.531 124 V N 0.359 120.290 119.914 0.028 0.000 2.446 124 V HA 0.346 4.465 4.120 -0.001 0.000 0.276 124 V C 1.222 177.322 176.094 0.009 0.000 1.030 124 V CA 1.298 63.607 62.300 0.014 0.000 1.033 124 V CB 1.244 33.068 31.823 0.002 0.000 0.993 124 V HN 0.445 nan 8.190 nan 0.000 0.477 125 K N 3.767 124.171 120.400 0.007 0.000 2.464 125 K HA 0.408 4.727 4.320 -0.001 0.000 0.206 125 K C 0.246 176.846 176.600 -0.000 0.000 1.186 125 K CA -0.095 56.195 56.287 0.006 0.000 0.990 125 K CB 0.701 33.207 32.500 0.010 0.000 1.003 125 K HN 0.520 nan 8.250 nan 0.000 0.562 126 I N 2.239 122.807 120.570 -0.004 0.000 2.436 126 I HA -0.060 4.109 4.170 -0.001 0.000 0.289 126 I C 1.394 177.504 176.117 -0.012 0.000 1.083 126 I CA -0.189 61.107 61.300 -0.007 0.000 1.372 126 I CB 1.234 39.229 38.000 -0.008 0.000 1.408 126 I HN -0.111 nan 8.210 nan 0.000 0.516 127 V N 6.461 126.369 119.914 -0.010 0.000 2.427 127 V HA -0.188 3.932 4.120 -0.001 0.000 0.248 127 V C 2.365 178.449 176.094 -0.017 0.000 1.051 127 V CA 2.210 64.502 62.300 -0.013 0.000 1.048 127 V CB -0.845 30.973 31.823 -0.008 0.000 0.666 127 V HN 1.047 nan 8.190 nan 0.000 0.456 128 G N 0.222 109.013 108.800 -0.015 0.000 2.442 128 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.219 128 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.219 128 G C 1.451 176.334 174.900 -0.028 0.000 1.141 128 G CA 0.951 46.040 45.100 -0.017 0.000 0.763 128 G HN 0.516 nan 8.290 nan 0.000 0.554 129 N N 0.680 119.361 118.700 -0.031 0.000 2.106 129 N HA -0.021 4.719 4.740 -0.001 0.000 0.188 129 N C 2.272 177.748 175.510 -0.057 0.000 1.029 129 N CA 0.759 53.782 53.050 -0.045 0.000 0.848 129 N CB -0.294 38.168 38.487 -0.041 0.000 1.007 129 N HN 0.353 nan 8.380 nan 0.000 0.423 130 I N 0.505 121.048 120.570 -0.046 0.000 2.226 130 I HA -0.174 3.996 4.170 -0.001 0.000 0.245 130 I C 2.387 178.473 176.117 -0.053 0.000 1.100 130 I CA 1.287 62.557 61.300 -0.050 0.000 1.374 130 I CB -0.691 37.287 38.000 -0.037 0.000 1.057 130 I HN 0.143 nan 8.210 nan 0.000 0.413 131 G N 0.605 109.380 108.800 -0.042 0.000 2.421 131 G HA2 -0.237 3.723 3.960 -0.001 0.000 0.216 131 G HA3 -0.237 3.723 3.960 -0.001 0.000 0.216 131 G C 1.885 176.758 174.900 -0.044 0.000 1.171 131 G CA 0.848 45.927 45.100 -0.035 0.000 0.775 131 G HN 0.491 nan 8.290 nan 0.000 0.543 132 A N 0.672 123.460 122.820 -0.053 0.000 1.902 132 A HA 0.036 4.356 4.320 -0.001 0.000 0.217 132 A C 2.401 179.927 177.584 -0.098 0.000 1.181 132 A CA 1.338 53.333 52.037 -0.071 0.000 0.623 132 A CB -0.369 18.591 19.000 -0.067 0.000 0.818 132 A HN 0.375 nan 8.150 nan 0.000 0.443 133 I N -0.568 119.938 120.570 -0.106 0.000 2.286 133 I HA -0.204 3.966 4.170 -0.001 0.000 0.248 133 I C 2.331 178.381 176.117 -0.111 0.000 1.115 133 I CA 0.858 62.076 61.300 -0.137 0.000 1.392 133 I CB -0.207 37.694 38.000 -0.166 0.000 1.065 133 I HN 0.154 nan 8.210 nan 0.000 0.418 134 V N 0.844 120.709 119.914 -0.082 0.000 2.287 134 V HA -0.329 3.790 4.120 -0.001 0.000 0.248 134 V C 2.568 178.613 176.094 -0.082 0.000 1.053 134 V CA 2.021 64.287 62.300 -0.058 0.000 1.027 134 V CB -0.724 31.080 31.823 -0.032 0.000 0.646 134 V HN 0.386 nan 8.190 nan 0.000 0.447 135 R N -0.503 119.916 120.500 -0.134 0.000 2.081 135 R HA -0.131 4.208 4.340 -0.001 0.000 0.235 135 R C 2.415 178.564 176.300 -0.252 0.000 1.131 135 R CA 1.946 57.863 56.100 -0.306 0.000 0.960 135 R CB -0.762 29.354 30.300 -0.307 0.000 0.856 135 R HN 0.503 nan 8.270 nan 0.000 0.436 136 T N 0.359 114.817 114.554 -0.161 0.000 2.746 136 T HA -0.109 4.241 4.350 -0.001 0.000 0.267 136 T C 1.989 176.641 174.700 -0.080 0.000 1.039 136 T CA 1.664 63.694 62.100 -0.117 0.000 1.142 136 T CB -0.154 68.646 68.868 -0.113 0.000 0.866 136 T HN 0.195 nan 8.240 nan 0.000 0.444 137 S N 1.298 116.951 115.700 -0.078 0.000 2.382 137 S HA 0.028 4.498 4.470 -0.001 0.000 0.228 137 S C 1.909 176.507 174.600 -0.003 0.000 1.027 137 S CA 0.472 58.650 58.200 -0.037 0.000 0.991 137 S CB -0.415 62.765 63.200 -0.033 0.000 0.823 137 S HN 0.274 nan 8.310 nan 0.000 0.469 138 L N 1.833 123.043 121.223 -0.022 0.000 2.005 138 L HA -0.031 4.309 4.340 -0.001 0.000 0.207 138 L C 2.428 179.317 176.870 0.031 0.000 1.072 138 L CA 2.242 57.093 54.840 0.019 0.000 0.744 138 L CB -1.497 40.575 42.059 0.022 0.000 0.895 138 L HN 0.334 nan 8.230 nan 0.000 0.433 139 A N -0.453 122.349 122.820 -0.031 0.000 2.015 139 A HA -0.098 4.222 4.320 -0.001 0.000 0.219 139 A C 2.060 179.740 177.584 0.160 0.000 1.163 139 A CA 1.035 53.084 52.037 0.020 0.000 0.646 139 A CB -0.404 18.560 19.000 -0.060 0.000 0.806 139 A HN 0.546 nan 8.150 nan 0.000 0.448 140 L N -1.394 119.906 121.223 0.128 0.000 2.628 140 L HA 0.248 4.587 4.340 -0.001 0.000 0.229 140 L C 1.479 178.425 176.870 0.127 0.000 1.137 140 L CA 0.482 55.407 54.840 0.142 0.000 0.909 140 L CB -0.072 41.989 42.059 0.003 0.000 1.137 140 L HN 0.555 nan 8.230 nan 0.000 0.470 141 G N 0.368 109.290 108.800 0.203 0.000 2.141 141 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.242 141 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.242 141 G C 0.462 175.421 174.900 0.099 0.000 0.982 141 G CA 0.019 45.242 45.100 0.206 0.000 0.662 141 G HN 0.482 nan 8.290 nan 0.000 0.527 142 A N -0.153 122.703 122.820 0.060 0.000 2.448 142 A HA 0.751 5.071 4.320 -0.001 0.000 0.239 142 A C 1.805 179.429 177.584 0.065 0.000 1.080 142 A CA 1.019 53.086 52.037 0.050 0.000 0.779 142 A CB 0.277 19.300 19.000 0.038 0.000 1.026 142 A HN 1.769 nan 8.150 nan 0.000 0.499 143 A N 0.969 123.830 122.820 0.068 0.000 1.929 143 A HA 0.470 4.789 4.320 -0.001 0.000 0.216 143 A C 1.254 178.883 177.584 0.075 0.000 1.176 143 A CA 1.766 53.849 52.037 0.076 0.000 0.628 143 A CB -0.522 18.530 19.000 0.086 0.000 0.816 143 A HN 2.400 nan 8.150 nan 0.000 0.444 144 G N -2.209 106.633 108.800 0.070 0.000 2.322 144 G HA2 0.464 4.423 3.960 -0.001 0.000 0.295 144 G HA3 0.464 4.423 3.960 -0.001 0.000 0.295 144 G C -1.588 173.343 174.900 0.052 0.000 1.369 144 G CA -0.626 44.509 45.100 0.059 0.000 0.821 144 G HN 0.247 nan 8.290 nan 0.000 0.536 145 I N 0.045 120.636 120.570 0.034 0.000 2.545 145 I HA 0.515 4.685 4.170 -0.001 0.000 0.292 145 I C -0.421 175.708 176.117 0.021 0.000 1.040 145 I CA -1.186 60.131 61.300 0.028 0.000 1.068 145 I CB 2.401 40.403 38.000 0.004 0.000 1.251 145 I HN 0.260 nan 8.210 nan 0.000 0.424 146 V N 6.822 126.757 119.914 0.035 0.000 2.398 146 V HA 0.433 4.552 4.120 -0.001 0.000 0.286 146 V C -0.140 175.976 176.094 0.037 0.000 1.026 146 V CA -0.552 61.766 62.300 0.030 0.000 0.868 146 V CB 1.648 33.507 31.823 0.059 0.000 0.982 146 V HN 0.449 nan 8.190 nan 0.000 0.443 147 L N 5.586 126.825 121.223 0.028 0.000 2.280 147 L HA 0.603 4.942 4.340 -0.001 0.000 0.287 147 L C -0.673 176.228 176.870 0.052 0.000 1.023 147 L CA -0.574 54.284 54.840 0.031 0.000 0.819 147 L CB 1.750 43.817 42.059 0.012 0.000 1.212 147 L HN 0.367 nan 8.230 nan 0.000 0.420 148 V N 2.414 122.374 119.914 0.077 0.000 2.448 148 V HA 0.242 4.362 4.120 -0.001 0.000 0.295 148 V C 0.058 176.204 176.094 0.086 0.000 1.025 148 V CA -0.288 62.077 62.300 0.108 0.000 0.859 148 V CB 1.473 33.423 31.823 0.211 0.000 0.988 148 V HN 0.878 nan 8.190 nan 0.000 0.431 149 D N 3.447 123.887 120.400 0.067 0.000 2.746 149 D HA -0.177 4.463 4.640 -0.001 0.000 0.236 149 D C 1.373 177.697 176.300 0.039 0.000 1.129 149 D CA 1.181 55.212 54.000 0.053 0.000 0.691 149 D CB -0.738 40.102 40.800 0.066 0.000 1.077 149 D HN 0.811 nan 8.370 nan 0.000 0.432 150 S N -0.979 114.739 115.700 0.031 0.000 2.503 150 S HA 0.069 4.538 4.470 -0.001 0.000 0.217 150 S C 0.943 175.552 174.600 0.015 0.000 0.999 150 S CA 0.587 58.799 58.200 0.020 0.000 0.914 150 S CB 0.465 63.673 63.200 0.014 0.000 0.782 150 S HN 0.195 nan 8.310 nan 0.000 0.520 151 D N 0.293 120.703 120.400 0.017 0.000 3.076 151 D HA -0.108 4.532 4.640 -0.001 0.000 0.218 151 D C -0.649 175.657 176.300 0.011 0.000 1.156 151 D CA 0.665 54.673 54.000 0.014 0.000 0.921 151 D CB -1.820 38.987 40.800 0.012 0.000 1.113 151 D HN 0.466 nan 8.370 nan 0.000 0.418 152 L N -0.050 121.179 121.223 0.010 0.000 2.312 152 L HA 0.524 4.863 4.340 -0.001 0.000 0.281 152 L C 1.732 178.609 176.870 0.010 0.000 1.070 152 L CA 0.018 54.862 54.840 0.008 0.000 0.805 152 L CB 1.384 43.445 42.059 0.003 0.000 1.174 152 L HN -0.008 nan 8.230 nan 0.000 0.434 153 A N 2.137 124.964 122.820 0.012 0.000 1.898 153 A HA 0.059 4.379 4.320 -0.001 0.000 0.214 153 A C 0.946 178.540 177.584 0.017 0.000 1.183 153 A CA 1.515 53.560 52.037 0.014 0.000 0.622 153 A CB -0.047 18.962 19.000 0.015 0.000 0.824 153 A HN 0.740 nan 8.150 nan 0.000 0.444 154 T N -5.036 109.529 114.554 0.019 0.000 2.792 154 T HA 0.484 4.833 4.350 -0.001 0.000 0.303 154 T C 0.290 175.001 174.700 0.019 0.000 1.310 154 T CA -0.342 61.773 62.100 0.025 0.000 1.007 154 T CB 0.478 69.371 68.868 0.041 0.000 1.335 154 T HN -0.076 nan 8.240 nan 0.000 0.504 155 I N 1.549 122.131 120.570 0.020 0.000 2.614 155 I HA 0.161 4.331 4.170 -0.001 0.000 0.258 155 I C 2.542 178.631 176.117 -0.046 0.000 1.189 155 I CA 1.475 62.761 61.300 -0.023 0.000 1.462 155 I CB -0.499 37.486 38.000 -0.024 0.000 1.092 155 I HN 0.882 nan 8.210 nan 0.000 0.442 156 A N -0.790 122.063 122.820 0.054 0.000 2.238 156 A HA -0.046 4.274 4.320 -0.001 0.000 0.208 156 A C 0.975 178.595 177.584 0.060 0.000 1.177 156 A CA -0.110 51.995 52.037 0.114 0.000 0.804 156 A CB -0.617 18.523 19.000 0.232 0.000 0.823 156 A HN 0.329 nan 8.150 nan 0.000 0.482 157 D N 0.591 121.006 120.400 0.025 0.000 2.658 157 D HA -0.082 4.557 4.640 -0.001 0.000 0.230 157 D C 1.080 177.391 176.300 0.019 0.000 1.118 157 D CA 0.409 54.421 54.000 0.019 0.000 0.848 157 D CB 0.326 41.130 40.800 0.006 0.000 1.160 157 D HN 0.351 nan 8.370 nan 0.000 0.497 158 R N 3.135 123.654 120.500 0.032 0.000 2.193 158 R HA -0.113 4.226 4.340 -0.001 0.000 0.229 158 R C 2.164 178.481 176.300 0.029 0.000 1.110 158 R CA 0.897 57.021 56.100 0.040 0.000 0.988 158 R CB 0.174 30.504 30.300 0.051 0.000 0.871 158 R HN 0.476 nan 8.270 nan 0.000 0.458 159 R N 0.082 120.593 120.500 0.018 0.000 2.081 159 R HA -0.133 4.206 4.340 -0.001 0.000 0.235 159 R C 2.161 178.461 176.300 0.001 0.000 1.131 159 R CA 1.108 57.215 56.100 0.012 0.000 0.960 159 R CB -0.363 29.942 30.300 0.008 0.000 0.856 159 R HN 0.104 nan 8.270 nan 0.000 0.436 160 L N 1.013 122.228 121.223 -0.012 0.000 2.072 160 L HA -0.064 4.276 4.340 -0.001 0.000 0.205 160 L C 1.920 178.762 176.870 -0.046 0.000 1.079 160 L CA 1.428 56.248 54.840 -0.034 0.000 0.752 160 L CB -0.422 41.605 42.059 -0.053 0.000 0.906 160 L HN 0.136 nan 8.230 nan 0.000 0.436 161 L N -0.628 120.568 121.223 -0.045 0.000 1.997 161 L HA -0.302 4.038 4.340 -0.001 0.000 0.216 161 L C 2.834 179.709 176.870 0.008 0.000 1.074 161 L CA 1.788 56.608 54.840 -0.034 0.000 0.763 161 L CB -0.419 41.654 42.059 0.024 0.000 0.890 161 L HN 0.266 nan 8.230 nan 0.000 0.434 162 R N -0.903 119.610 120.500 0.022 0.000 2.073 162 R HA -0.078 4.262 4.340 -0.001 0.000 0.229 162 R C 2.331 178.647 176.300 0.027 0.000 1.120 162 R CA 1.151 57.271 56.100 0.032 0.000 0.967 162 R CB -0.372 29.948 30.300 0.033 0.000 0.862 162 R HN 0.369 nan 8.270 nan 0.000 0.436 163 A N 0.973 123.801 122.820 0.013 0.000 1.969 163 A HA -0.136 4.184 4.320 -0.001 0.000 0.218 163 A C 2.060 179.654 177.584 0.016 0.000 1.169 163 A CA 1.741 53.783 52.037 0.008 0.000 0.635 163 A CB -0.340 18.657 19.000 -0.005 0.000 0.810 163 A HN 0.407 nan 8.150 nan 0.000 0.445 164 S N -1.497 114.215 115.700 0.020 0.000 2.603 164 S HA 0.088 4.557 4.470 -0.001 0.000 0.220 164 S C 0.832 175.536 174.600 0.173 0.000 0.967 164 S CA 0.477 58.712 58.200 0.058 0.000 0.920 164 S CB -0.374 62.837 63.200 0.020 0.000 0.773 164 S HN 0.488 nan 8.310 nan 0.000 0.529 165 R N 0.534 121.110 120.500 0.128 0.000 3.502 165 R HA -0.165 4.175 4.340 -0.001 0.000 0.266 165 R C 0.991 177.356 176.300 0.108 0.000 1.077 165 R CA 0.504 56.696 56.100 0.154 0.000 0.718 165 R CB -2.258 28.174 30.300 0.220 0.000 1.120 165 R HN 1.035 nan 8.270 nan 0.000 0.457 166 G N -1.900 106.926 108.800 0.043 0.000 2.147 166 G HA2 -0.366 3.594 3.960 -0.001 0.000 0.244 166 G HA3 -0.366 3.594 3.960 -0.001 0.000 0.244 166 G C 0.151 174.962 174.900 -0.148 0.000 1.005 166 G CA 0.380 45.455 45.100 -0.042 0.000 0.713 166 G HN 0.493 nan 8.290 nan 0.000 0.515 167 Y N -1.133 119.153 120.300 -0.023 0.000 2.458 167 Y HA 0.380 4.928 4.550 -0.002 0.000 0.256 167 Y C 2.339 178.195 175.900 -0.074 0.000 1.159 167 Y CA 0.671 58.762 58.100 -0.015 0.000 1.261 167 Y CB 0.668 39.121 38.460 -0.011 0.000 1.119 167 Y HN 0.235 nan 8.280 nan 0.000 0.524 168 V N -0.457 119.395 119.914 -0.104 0.000 2.913 168 V HA -0.216 3.903 4.120 -0.001 0.000 0.260 168 V C 0.897 176.787 176.094 -0.341 0.000 1.098 168 V CA 1.746 63.877 62.300 -0.283 0.000 1.121 168 V CB -0.403 31.145 31.823 -0.460 0.000 0.714 168 V HN 0.309 nan 8.190 nan 0.000 0.487 169 F N -0.777 119.199 119.950 0.044 0.000 2.664 169 F HA 0.291 4.818 4.527 -0.000 0.000 0.303 169 F C 2.089 177.912 175.800 0.039 0.000 1.092 169 F CA 0.250 58.266 58.000 0.026 0.000 1.305 169 F CB -0.137 38.865 39.000 0.002 0.000 1.054 169 F HN 0.030 nan 8.300 nan 0.000 0.565 170 S N 0.482 116.292 115.700 0.183 0.000 2.478 170 S HA 0.246 4.715 4.470 -0.001 0.000 0.222 170 S C 0.519 175.202 174.600 0.139 0.000 1.008 170 S CA 0.108 58.407 58.200 0.164 0.000 0.928 170 S CB -0.013 63.309 63.200 0.202 0.000 0.781 170 S HN 0.346 nan 8.310 nan 0.000 0.518 171 L N -1.516 119.779 121.223 0.120 0.000 2.359 171 L HA 0.730 5.069 4.340 -0.001 0.000 0.256 171 L C -3.421 173.498 176.870 0.080 0.000 1.026 171 L CA -2.822 52.074 54.840 0.094 0.000 0.828 171 L CB 1.210 43.319 42.059 0.083 0.000 1.406 171 L HN -0.322 nan 8.230 nan 0.000 0.413 172 P HA 0.189 nan 4.420 nan 0.000 0.265 172 P C -0.895 176.425 177.300 0.033 0.000 1.222 172 P CA 0.021 63.152 63.100 0.052 0.000 0.767 172 P CB 0.988 32.712 31.700 0.040 0.000 0.801 173 V N 5.531 125.460 119.914 0.025 0.000 2.350 173 V HA 0.299 4.419 4.120 -0.001 0.000 0.285 173 V C 0.068 176.161 176.094 -0.001 0.000 1.014 173 V CA -0.582 61.719 62.300 0.003 0.000 0.831 173 V CB 1.947 33.758 31.823 -0.020 0.000 1.000 173 V HN 0.200 nan 8.190 nan 0.000 0.433 174 V N 6.218 126.124 119.914 -0.014 0.000 2.487 174 V HA 0.478 4.598 4.120 -0.001 0.000 0.298 174 V C -0.137 175.945 176.094 -0.019 0.000 1.028 174 V CA -0.652 61.632 62.300 -0.027 0.000 0.860 174 V CB 1.980 33.759 31.823 -0.073 0.000 0.991 174 V HN 0.667 nan 8.190 nan 0.000 0.427 175 L N 4.555 125.772 121.223 -0.011 0.000 2.319 175 L HA 0.782 5.121 4.340 -0.001 0.000 0.280 175 L C 0.386 177.253 176.870 -0.005 0.000 1.099 175 L CA 0.214 55.053 54.840 -0.000 0.000 0.828 175 L CB 0.973 43.035 42.059 0.006 0.000 1.150 175 L HN 0.820 nan 8.230 nan 0.000 0.442 176 A N 2.357 125.184 122.820 0.011 0.000 2.587 176 A HA 0.639 4.959 4.320 -0.001 0.000 0.293 176 A C -1.381 176.227 177.584 0.039 0.000 1.087 176 A CA -0.841 51.204 52.037 0.013 0.000 0.692 176 A CB 1.529 20.529 19.000 0.000 0.000 1.291 176 A HN 0.762 nan 8.150 nan 0.000 0.407 177 D N -0.159 120.259 120.400 0.030 0.000 2.387 177 D HA 0.475 5.114 4.640 -0.001 0.000 0.251 177 D C 0.958 177.278 176.300 0.033 0.000 1.141 177 D CA -0.696 53.324 54.000 0.033 0.000 0.987 177 D CB 0.764 41.573 40.800 0.015 0.000 1.116 177 D HN 0.494 nan 8.370 nan 0.000 0.491 178 R N -0.538 119.968 120.500 0.009 0.000 2.083 178 R HA -0.205 4.134 4.340 -0.001 0.000 0.237 178 R C 1.797 177.991 176.300 -0.176 0.000 1.137 178 R CA 1.821 57.872 56.100 -0.083 0.000 0.951 178 R CB -0.134 30.085 30.300 -0.135 0.000 0.851 178 R HN 0.704 nan 8.270 nan 0.000 0.434 179 E N 0.522 120.655 120.200 -0.111 0.000 2.107 179 E HA -0.196 4.154 4.350 -0.001 0.000 0.191 179 E C 1.672 178.252 176.600 -0.032 0.000 0.982 179 E CA 1.621 57.963 56.400 -0.097 0.000 0.809 179 E CB -0.131 29.530 29.700 -0.065 0.000 0.756 179 E HN 0.389 nan 8.360 nan 0.000 0.459 180 E N 0.033 120.232 120.200 -0.001 0.000 2.049 180 E HA -0.293 4.057 4.350 -0.001 0.000 0.198 180 E C 1.937 178.594 176.600 0.096 0.000 1.007 180 E CA 1.663 58.087 56.400 0.040 0.000 0.809 180 E CB -0.368 29.347 29.700 0.024 0.000 0.749 180 E HN 0.372 nan 8.360 nan 0.000 0.450 181 A N 0.802 123.680 122.820 0.096 0.000 1.877 181 A HA -0.154 4.166 4.320 -0.001 0.000 0.216 181 A C 2.494 180.222 177.584 0.239 0.000 1.186 181 A CA 2.001 54.164 52.037 0.211 0.000 0.620 181 A CB -1.044 18.128 19.000 0.287 0.000 0.822 181 A HN 0.383 nan 8.150 nan 0.000 0.443 182 V N -0.761 119.182 119.914 0.049 0.000 2.427 182 V HA -0.168 3.951 4.120 -0.001 0.000 0.248 182 V C 2.456 178.577 176.094 0.045 0.000 1.051 182 V CA 2.659 64.969 62.300 0.015 0.000 1.048 182 V CB -1.237 30.472 31.823 -0.190 0.000 0.666 182 V HN 0.727 nan 8.190 nan 0.000 0.456 183 S N 0.407 116.134 115.700 0.045 0.000 2.383 183 S HA -0.207 4.262 4.470 -0.001 0.000 0.227 183 S C 1.960 176.612 174.600 0.086 0.000 1.026 183 S CA 1.420 59.647 58.200 0.046 0.000 0.981 183 S CB -1.086 62.137 63.200 0.038 0.000 0.818 183 S HN 0.754 nan 8.310 nan 0.000 0.472 184 F N 2.891 122.851 119.950 0.017 0.000 2.065 184 F HA -0.032 4.494 4.527 -0.001 0.000 0.298 184 F C 1.897 177.718 175.800 0.035 0.000 1.112 184 F CA 1.551 59.569 58.000 0.029 0.000 1.212 184 F CB -0.577 38.448 39.000 0.042 0.000 0.975 184 F HN 0.171 nan 8.300 nan 0.000 0.476 185 L N -0.143 120.996 121.223 -0.140 0.000 2.083 185 L HA -0.178 4.161 4.340 -0.001 0.000 0.209 185 L C 2.790 179.539 176.870 -0.202 0.000 1.083 185 L CA 1.345 56.029 54.840 -0.261 0.000 0.752 185 L CB -0.787 41.274 42.059 0.004 0.000 0.899 185 L HN 0.137 nan 8.230 nan 0.000 0.433 186 R N 0.492 120.931 120.500 -0.101 0.000 2.070 186 R HA -0.170 4.170 4.340 -0.001 0.000 0.233 186 R C 1.678 177.918 176.300 -0.100 0.000 1.137 186 R CA 1.922 57.978 56.100 -0.074 0.000 0.945 186 R CB -0.205 30.073 30.300 -0.037 0.000 0.845 186 R HN 0.331 nan 8.270 nan 0.000 0.430 187 D N -0.002 120.333 120.400 -0.108 0.000 2.351 187 D HA -0.091 4.549 4.640 -0.001 0.000 0.216 187 D C 0.732 176.947 176.300 -0.142 0.000 0.968 187 D CA 0.840 54.784 54.000 -0.092 0.000 0.899 187 D CB -0.131 40.643 40.800 -0.043 0.000 0.907 187 D HN 0.302 nan 8.370 nan 0.000 0.514 188 N N 0.573 119.122 118.700 -0.250 0.000 2.184 188 N HA -0.040 4.699 4.740 -0.001 0.000 0.206 188 N C -0.648 174.760 175.510 -0.171 0.000 1.151 188 N CA -0.017 52.882 53.050 -0.251 0.000 0.878 188 N CB 1.055 39.264 38.487 -0.462 0.000 1.014 188 N HN -0.116 nan 8.380 nan 0.000 0.512 189 D N 0.990 121.309 120.400 -0.135 0.000 2.723 189 D HA -0.158 4.482 4.640 -0.001 0.000 0.236 189 D C -0.506 175.744 176.300 -0.083 0.000 1.138 189 D CA 0.736 54.684 54.000 -0.087 0.000 0.676 189 D CB -1.541 39.222 40.800 -0.061 0.000 1.069 189 D HN 0.421 nan 8.370 nan 0.000 0.430 190 I N 0.137 120.643 120.570 -0.107 0.000 2.330 190 I HA 0.436 4.606 4.170 -0.001 0.000 0.286 190 I C 0.958 177.049 176.117 -0.043 0.000 1.025 190 I CA -0.778 60.476 61.300 -0.076 0.000 1.197 190 I CB 1.368 39.309 38.000 -0.099 0.000 1.358 190 I HN 0.082 nan 8.210 nan 0.000 0.467 191 A N 7.300 130.103 122.820 -0.028 0.000 2.462 191 A HA 0.545 4.865 4.320 -0.001 0.000 0.243 191 A C -0.326 177.253 177.584 -0.009 0.000 1.076 191 A CA -0.178 51.849 52.037 -0.017 0.000 0.773 191 A CB 0.251 19.240 19.000 -0.018 0.000 1.010 191 A HN 0.699 nan 8.150 nan 0.000 0.493 192 L N 0.683 121.908 121.223 0.003 0.000 2.334 192 L HA 0.919 5.259 4.340 -0.001 0.000 0.273 192 L C -0.387 176.467 176.870 -0.027 0.000 1.013 192 L CA -0.561 54.279 54.840 -0.001 0.000 0.816 192 L CB 1.488 43.578 42.059 0.050 0.000 1.278 192 L HN 0.663 nan 8.230 nan 0.000 0.431 193 M N 2.248 121.805 119.600 -0.071 0.000 2.530 193 M HA 0.630 5.110 4.480 -0.001 0.000 0.307 193 M C -1.250 174.950 176.300 -0.168 0.000 1.161 193 M CA -0.897 54.347 55.300 -0.095 0.000 0.903 193 M CB 2.683 35.229 32.600 -0.090 0.000 1.711 193 M HN 0.454 nan 8.290 nan 0.000 0.451 194 V N 2.850 122.673 119.914 -0.150 0.000 2.435 194 V HA 0.380 4.500 4.120 -0.001 0.000 0.290 194 V C -0.567 175.396 176.094 -0.218 0.000 1.030 194 V CA -0.817 61.363 62.300 -0.201 0.000 0.881 194 V CB 1.773 33.532 31.823 -0.106 0.000 0.983 194 V HN 0.664 nan 8.190 nan 0.000 0.445 195 L N 5.020 126.046 121.223 -0.329 0.000 2.319 195 L HA 0.598 4.937 4.340 -0.001 0.000 0.280 195 L C -0.363 176.437 176.870 -0.116 0.000 1.099 195 L CA 1.050 55.747 54.840 -0.238 0.000 0.828 195 L CB 0.567 42.431 42.059 -0.325 0.000 1.150 195 L HN 0.739 nan 8.230 nan 0.000 0.442 196 D N 0.964 121.325 120.400 -0.065 0.000 2.710 196 D HA 0.234 4.874 4.640 -0.001 0.000 0.276 196 D C -1.025 175.265 176.300 -0.017 0.000 1.267 196 D CA -0.094 53.887 54.000 -0.031 0.000 0.772 196 D CB 1.657 42.438 40.800 -0.031 0.000 1.299 196 D HN 0.583 nan 8.370 nan 0.000 0.421 197 T N -0.890 113.660 114.554 -0.007 0.000 2.855 197 T HA 0.282 4.631 4.350 -0.001 0.000 0.314 197 T C 0.095 174.791 174.700 -0.006 0.000 1.077 197 T CA 0.031 62.129 62.100 -0.003 0.000 1.095 197 T CB -0.004 68.864 68.868 0.001 0.000 0.987 197 T HN 0.510 nan 8.240 nan 0.000 0.546 198 D N -0.963 119.434 120.400 -0.005 0.000 2.963 198 D HA -0.053 4.587 4.640 -0.001 0.000 0.205 198 D C 0.562 176.857 176.300 -0.009 0.000 1.267 198 D CA 0.825 54.821 54.000 -0.006 0.000 0.649 198 D CB -1.486 39.312 40.800 -0.004 0.000 0.934 198 D HN 0.911 nan 8.370 nan 0.000 0.390 199 G N 0.014 108.805 108.800 -0.014 0.000 2.563 199 G HA2 0.288 4.248 3.960 -0.001 0.000 0.283 199 G HA3 0.288 4.248 3.960 -0.001 0.000 0.283 199 G C 0.682 175.572 174.900 -0.016 0.000 1.309 199 G CA -0.407 44.681 45.100 -0.019 0.000 1.022 199 G HN 0.193 nan 8.290 nan 0.000 0.501 200 D N -1.245 119.144 120.400 -0.018 0.000 2.183 200 D HA -0.038 4.601 4.640 -0.001 0.000 0.203 200 D C 0.534 176.825 176.300 -0.016 0.000 0.969 200 D CA 0.774 54.765 54.000 -0.015 0.000 0.842 200 D CB 0.270 41.060 40.800 -0.016 0.000 0.957 200 D HN 0.016 nan 8.370 nan 0.000 0.484 201 L N 0.544 121.755 121.223 -0.020 0.000 2.362 201 L HA 0.517 4.856 4.340 -0.001 0.000 0.275 201 L C 0.126 176.985 176.870 -0.017 0.000 0.998 201 L CA -0.598 54.230 54.840 -0.019 0.000 0.820 201 L CB 2.043 44.088 42.059 -0.024 0.000 1.270 201 L HN -0.124 nan 8.230 nan 0.000 0.415 202 G N 2.627 111.420 108.800 -0.012 0.000 2.442 202 G HA2 0.292 4.251 3.960 -0.001 0.000 0.249 202 G HA3 0.292 4.251 3.960 -0.001 0.000 0.249 202 G C 0.781 175.676 174.900 -0.008 0.000 1.263 202 G CA 0.035 45.131 45.100 -0.007 0.000 0.846 202 G HN 0.664 nan 8.290 nan 0.000 0.555 203 V N 2.111 122.025 119.914 -0.001 0.000 2.568 203 V HA -0.109 4.010 4.120 -0.001 0.000 0.253 203 V C 2.562 178.657 176.094 0.002 0.000 1.072 203 V CA 1.819 64.121 62.300 0.004 0.000 1.084 203 V CB -0.318 31.519 31.823 0.023 0.000 0.676 203 V HN 0.671 nan 8.190 nan 0.000 0.469 204 K N -0.104 120.298 120.400 0.004 0.000 2.360 204 K HA -0.134 4.185 4.320 -0.001 0.000 0.201 204 K C 1.287 177.880 176.600 -0.011 0.000 1.046 204 K CA 1.427 57.715 56.287 0.001 0.000 0.945 204 K CB -0.297 32.207 32.500 0.006 0.000 0.750 204 K HN 0.542 nan 8.250 nan 0.000 0.464 205 D N 0.082 120.475 120.400 -0.013 0.000 2.349 205 D HA -0.019 4.620 4.640 -0.001 0.000 0.214 205 D C 1.438 177.724 176.300 -0.024 0.000 1.063 205 D CA -0.073 53.916 54.000 -0.018 0.000 0.847 205 D CB 0.187 40.978 40.800 -0.015 0.000 0.933 205 D HN -0.058 nan 8.370 nan 0.000 0.513 206 L N 0.853 122.060 121.223 -0.026 0.000 2.083 206 L HA 0.008 4.347 4.340 -0.001 0.000 0.209 206 L C 2.240 179.086 176.870 -0.039 0.000 1.083 206 L CA 1.497 56.318 54.840 -0.032 0.000 0.752 206 L CB -1.107 40.934 42.059 -0.029 0.000 0.899 206 L HN 0.107 nan 8.230 nan 0.000 0.433 207 G N -1.831 106.940 108.800 -0.048 0.000 2.598 207 G HA2 -0.203 3.756 3.960 -0.001 0.000 0.215 207 G HA3 -0.203 3.756 3.960 -0.001 0.000 0.215 207 G C 1.196 176.071 174.900 -0.040 0.000 1.131 207 G CA 0.467 45.533 45.100 -0.056 0.000 0.785 207 G HN 0.323 nan 8.290 nan 0.000 0.539 208 D N 0.011 120.392 120.400 -0.032 0.000 2.117 208 D HA -0.065 4.575 4.640 -0.001 0.000 0.197 208 D C 1.615 177.902 176.300 -0.022 0.000 0.987 208 D CA 0.461 54.447 54.000 -0.024 0.000 0.829 208 D CB -0.040 40.748 40.800 -0.020 0.000 0.961 208 D HN 0.275 nan 8.370 nan 0.000 0.460 209 R N 0.595 121.081 120.500 -0.024 0.000 2.404 209 R HA 0.224 4.563 4.340 -0.001 0.000 0.315 209 R C 0.849 177.137 176.300 -0.020 0.000 1.032 209 R CA -0.014 56.073 56.100 -0.021 0.000 0.992 209 R CB 0.761 31.047 30.300 -0.023 0.000 0.959 209 R HN -0.042 nan 8.270 nan 0.000 0.428 210 A N 4.436 127.247 122.820 -0.016 0.000 1.930 210 A HA -0.038 4.281 4.320 -0.001 0.000 0.215 210 A C 0.459 178.037 177.584 -0.010 0.000 1.176 210 A CA 0.883 52.913 52.037 -0.012 0.000 0.632 210 A CB -0.060 18.935 19.000 -0.009 0.000 0.819 210 A HN 0.788 nan 8.150 nan 0.000 0.445 211 D N 0.132 120.525 120.400 -0.011 0.000 2.360 211 D HA 0.248 4.887 4.640 -0.001 0.000 0.242 211 D C 0.478 176.773 176.300 -0.009 0.000 1.184 211 D CA -0.194 53.800 54.000 -0.009 0.000 0.930 211 D CB 0.532 41.325 40.800 -0.012 0.000 1.161 211 D HN 0.500 nan 8.370 nan 0.000 0.447 212 R N 0.034 120.531 120.500 -0.005 0.000 2.679 212 R HA 0.457 4.796 4.340 -0.001 0.000 0.269 212 R C 0.054 176.351 176.300 -0.005 0.000 1.076 212 R CA -0.248 55.852 56.100 -0.000 0.000 1.160 212 R CB 0.581 30.887 30.300 0.010 0.000 1.054 212 R HN 0.474 nan 8.270 nan 0.000 0.507 213 M N -0.424 119.176 119.600 0.000 0.000 2.622 213 M HA 0.694 5.173 4.480 -0.001 0.000 0.276 213 M C -1.624 174.683 176.300 0.011 0.000 1.265 213 M CA -1.153 54.145 55.300 -0.004 0.000 0.850 213 M CB 2.466 35.056 32.600 -0.016 0.000 1.720 213 M HN 0.664 nan 8.290 nan 0.000 0.465 214 A N 1.811 124.636 122.820 0.008 0.000 2.312 214 A HA 0.831 5.151 4.320 -0.001 0.000 0.326 214 A C -1.290 176.273 177.584 -0.035 0.000 1.172 214 A CA -0.628 51.422 52.037 0.021 0.000 0.821 214 A CB 1.055 20.087 19.000 0.052 0.000 1.166 214 A HN 0.663 nan 8.150 nan 0.000 0.493 215 L N 2.612 123.809 121.223 -0.042 0.000 2.325 215 L HA 0.498 4.838 4.340 -0.001 0.000 0.281 215 L C -0.446 176.221 176.870 -0.338 0.000 1.004 215 L CA -0.440 54.274 54.840 -0.209 0.000 0.823 215 L CB 1.480 43.469 42.059 -0.117 0.000 1.236 215 L HN 0.429 nan 8.230 nan 0.000 0.415 216 V N 4.841 124.434 119.914 -0.535 0.000 2.398 216 V HA 0.501 4.620 4.120 -0.001 0.000 0.286 216 V C -0.517 175.201 176.094 -0.626 0.000 1.026 216 V CA -0.511 61.486 62.300 -0.506 0.000 0.868 216 V CB 1.290 32.764 31.823 -0.581 0.000 0.982 216 V HN 0.423 nan 8.190 nan 0.000 0.443 217 F N 2.409 122.255 119.950 -0.175 0.000 2.493 217 F HA 0.755 5.282 4.527 0.001 0.000 0.329 217 F C 0.844 176.580 175.800 -0.106 0.000 1.126 217 F CA -0.518 57.416 58.000 -0.110 0.000 0.937 217 F CB 1.934 40.887 39.000 -0.078 0.000 1.146 217 F HN 0.594 nan 8.300 nan 0.000 0.442 218 G N 0.706 109.547 108.800 0.068 0.000 2.488 218 G HA2 0.508 4.467 3.960 -0.001 0.000 0.318 218 G HA3 0.508 4.467 3.960 -0.001 0.000 0.318 218 G C -0.413 174.525 174.900 0.063 0.000 1.188 218 G CA -0.715 44.413 45.100 0.045 0.000 0.944 218 G HN 0.719 nan 8.290 nan 0.000 0.495 219 S N -1.144 114.583 115.700 0.045 0.000 2.617 219 S HA 0.223 4.692 4.470 -0.001 0.000 0.259 219 S C 0.418 175.038 174.600 0.033 0.000 1.301 219 S CA -0.278 57.943 58.200 0.035 0.000 0.984 219 S CB 1.599 64.815 63.200 0.026 0.000 0.954 219 S HN 0.596 nan 8.310 nan 0.000 0.572 220 E N -0.622 119.594 120.200 0.026 0.000 2.496 220 E HA 0.192 4.541 4.350 -0.001 0.000 0.202 220 E C 0.172 176.783 176.600 0.018 0.000 1.021 220 E CA -0.268 56.145 56.400 0.023 0.000 1.015 220 E CB 0.155 29.868 29.700 0.021 0.000 1.102 220 E HN 0.333 nan 8.360 nan 0.000 0.452 221 K N -0.422 119.989 120.400 0.018 0.000 2.504 221 K HA 0.139 4.458 4.320 -0.001 0.000 0.199 221 K C 0.809 177.420 176.600 0.019 0.000 1.028 221 K CA 0.291 56.588 56.287 0.017 0.000 1.164 221 K CB 1.018 33.528 32.500 0.016 0.000 0.877 221 K HN 0.309 nan 8.250 nan 0.000 0.508 222 G N -1.266 107.547 108.800 0.022 0.000 4.111 222 G HA2 0.075 4.035 3.960 -0.001 0.000 0.216 222 G HA3 0.075 4.035 3.960 -0.001 0.000 0.216 222 G C 0.486 175.402 174.900 0.027 0.000 0.822 222 G CA 0.228 45.343 45.100 0.024 0.000 0.845 222 G HN 0.478 nan 8.290 nan 0.000 0.533 223 G N 0.324 109.141 108.800 0.028 0.000 2.698 223 G HA2 0.074 4.034 3.960 -0.001 0.000 0.233 223 G HA3 0.074 4.034 3.960 -0.001 0.000 0.233 223 G C -2.488 172.431 174.900 0.032 0.000 1.352 223 G CA -0.016 45.099 45.100 0.026 0.000 0.879 223 G HN 0.675 nan 8.290 nan 0.000 0.567 224 P HA 0.453 nan 4.420 nan 0.000 0.274 224 P C 0.224 177.575 177.300 0.085 0.000 1.231 224 P CA 0.307 63.429 63.100 0.036 0.000 0.790 224 P CB 1.298 32.998 31.700 0.000 0.000 0.951 225 S N -0.044 115.754 115.700 0.164 0.000 2.730 225 S HA 0.517 4.986 4.470 -0.001 0.000 0.284 225 S C 1.580 176.267 174.600 0.145 0.000 1.153 225 S CA -0.042 58.250 58.200 0.153 0.000 0.995 225 S CB 0.729 64.031 63.200 0.170 0.000 1.058 225 S HN 0.480 nan 8.310 nan 0.000 0.552 226 G N 0.334 109.177 108.800 0.073 0.000 2.433 226 G HA2 -0.100 3.859 3.960 -0.001 0.000 0.216 226 G HA3 -0.100 3.859 3.960 -0.001 0.000 0.216 226 G C 1.274 176.180 174.900 0.011 0.000 1.186 226 G CA 0.863 45.986 45.100 0.037 0.000 0.779 226 G HN 0.655 nan 8.290 nan 0.000 0.543 227 L N -0.766 120.422 121.223 -0.059 0.000 2.079 227 L HA -0.074 4.266 4.340 -0.001 0.000 0.210 227 L C 2.752 179.532 176.870 -0.150 0.000 1.081 227 L CA 0.907 55.655 54.840 -0.153 0.000 0.752 227 L CB -0.507 41.383 42.059 -0.281 0.000 0.896 227 L HN 0.111 nan 8.230 nan 0.000 0.433 228 F N 0.031 119.982 119.950 0.003 0.000 2.084 228 F HA -0.200 4.327 4.527 -0.000 0.000 0.296 228 F C 2.754 178.546 175.800 -0.013 0.000 1.111 228 F CA 1.102 59.100 58.000 -0.003 0.000 1.224 228 F CB -0.721 38.276 39.000 -0.004 0.000 0.991 228 F HN -0.030 nan 8.300 nan 0.000 0.471 229 Q N 0.654 120.564 119.800 0.184 0.000 2.118 229 Q HA -0.263 4.077 4.340 -0.001 0.000 0.211 229 Q C 2.011 178.043 176.000 0.053 0.000 0.998 229 Q CA 2.180 58.035 55.803 0.086 0.000 0.872 229 Q CB -0.524 28.251 28.738 0.061 0.000 0.925 229 Q HN 0.475 nan 8.270 nan 0.000 0.414 230 E N -1.353 118.868 120.200 0.036 0.000 2.208 230 E HA -0.043 4.307 4.350 -0.001 0.000 0.193 230 E C 1.416 178.022 176.600 0.011 0.000 0.988 230 E CA 0.799 57.206 56.400 0.012 0.000 0.828 230 E CB -0.026 29.670 29.700 -0.006 0.000 0.763 230 E HN 0.384 nan 8.360 nan 0.000 0.478 231 A N 0.743 123.578 122.820 0.025 0.000 2.218 231 A HA 0.076 4.396 4.320 -0.001 0.000 0.209 231 A C 1.225 178.832 177.584 0.037 0.000 1.168 231 A CA -0.146 51.907 52.037 0.026 0.000 0.804 231 A CB 0.230 19.246 19.000 0.028 0.000 0.834 231 A HN 0.118 nan 8.150 nan 0.000 0.482 232 S N -0.133 115.594 115.700 0.045 0.000 2.560 232 S HA 0.369 4.839 4.470 -0.001 0.000 0.284 232 S C 1.024 175.629 174.600 0.008 0.000 1.327 232 S CA 0.131 58.350 58.200 0.031 0.000 1.055 232 S CB 0.894 64.108 63.200 0.024 0.000 0.868 232 S HN 0.746 nan 8.310 nan 0.000 0.506 233 A N 3.541 126.360 122.820 -0.002 0.000 2.307 233 A HA 0.607 4.926 4.320 -0.001 0.000 0.218 233 A C 0.943 178.518 177.584 -0.016 0.000 1.228 233 A CA 0.366 52.397 52.037 -0.009 0.000 0.857 233 A CB -0.928 18.065 19.000 -0.012 0.000 0.897 233 A HN 1.570 nan 8.150 nan 0.000 0.495 234 G N -2.150 106.639 108.800 -0.019 0.000 2.345 234 G HA2 0.366 4.325 3.960 -0.001 0.000 0.310 234 G HA3 0.366 4.325 3.960 -0.001 0.000 0.310 234 G C -0.835 174.043 174.900 -0.037 0.000 1.476 234 G CA -0.348 44.737 45.100 -0.024 0.000 0.978 234 G HN 0.206 nan 8.290 nan 0.000 0.656 235 T N 0.035 114.567 114.554 -0.036 0.000 2.867 235 T HA 0.672 5.021 4.350 -0.001 0.000 0.282 235 T C 0.000 174.670 174.700 -0.051 0.000 1.000 235 T CA -0.448 61.623 62.100 -0.049 0.000 1.042 235 T CB 1.723 70.570 68.868 -0.035 0.000 0.973 235 T HN 0.841 nan 8.240 nan 0.000 0.465 236 V N 2.303 122.175 119.914 -0.070 0.000 2.604 236 V HA 0.642 4.762 4.120 -0.001 0.000 0.305 236 V C -0.158 175.907 176.094 -0.048 0.000 1.043 236 V CA -0.764 61.501 62.300 -0.059 0.000 0.888 236 V CB 2.100 33.878 31.823 -0.076 0.000 0.995 236 V HN 0.931 nan 8.190 nan 0.000 0.429 237 S N 3.944 119.628 115.700 -0.026 0.000 2.513 237 S HA 0.701 5.170 4.470 -0.001 0.000 0.299 237 S C -0.538 174.062 174.600 0.000 0.000 1.087 237 S CA -0.485 57.708 58.200 -0.012 0.000 1.012 237 S CB 1.626 64.821 63.200 -0.009 0.000 1.044 237 S HN 0.550 nan 8.310 nan 0.000 0.485 238 I N 3.629 124.206 120.570 0.012 0.000 2.304 238 I HA 0.291 4.460 4.170 -0.001 0.000 0.291 238 I C -2.269 173.856 176.117 0.013 0.000 1.018 238 I CA -2.193 59.118 61.300 0.019 0.000 1.260 238 I CB 0.841 38.860 38.000 0.032 0.000 1.390 238 I HN 0.320 nan 8.210 nan 0.000 0.475 239 P HA 0.226 nan 4.420 nan 0.000 0.267 239 P C -0.660 176.644 177.300 0.007 0.000 1.205 239 P CA 0.203 63.307 63.100 0.007 0.000 0.765 239 P CB 0.584 32.288 31.700 0.006 0.000 0.828 240 M N 1.441 121.044 119.600 0.006 0.000 2.775 240 M HA 0.301 4.781 4.480 -0.001 0.000 0.296 240 M C 1.281 177.583 176.300 0.003 0.000 1.248 240 M CA -0.962 54.341 55.300 0.005 0.000 0.800 240 M CB 1.664 34.267 32.600 0.006 0.000 1.765 240 M HN 0.172 nan 8.290 nan 0.000 0.472 241 L N 0.162 121.387 121.223 0.003 0.000 1.994 241 L HA -0.022 4.317 4.340 -0.001 0.000 0.208 241 L C 0.215 177.086 176.870 0.002 0.000 1.071 241 L CA 1.365 56.206 54.840 0.002 0.000 0.745 241 L CB 0.157 42.217 42.059 0.001 0.000 0.892 241 L HN 0.679 nan 8.230 nan 0.000 0.431 242 S N -1.798 113.903 115.700 0.002 0.000 2.566 242 S HA 0.245 4.714 4.470 -0.001 0.000 0.298 242 S C 0.801 175.402 174.600 0.003 0.000 1.083 242 S CA -0.582 57.619 58.200 0.002 0.000 0.978 242 S CB 2.033 65.234 63.200 0.002 0.000 1.073 242 S HN 0.124 nan 8.310 nan 0.000 0.491 243 S N 1.266 116.967 115.700 0.002 0.000 2.469 243 S HA -0.095 4.375 4.470 -0.001 0.000 0.238 243 S C 1.794 176.395 174.600 0.003 0.000 0.998 243 S CA 1.432 59.633 58.200 0.002 0.000 0.957 243 S CB -0.469 62.732 63.200 0.002 0.000 0.764 243 S HN 0.933 nan 8.310 nan 0.000 0.514 244 T N -0.683 113.872 114.554 0.003 0.000 3.107 244 T HA 0.261 4.611 4.350 -0.001 0.000 0.249 244 T C 0.270 174.973 174.700 0.004 0.000 1.096 244 T CA -0.142 61.960 62.100 0.004 0.000 1.012 244 T CB 0.014 68.883 68.868 0.003 0.000 0.977 244 T HN 0.245 nan 8.240 nan 0.000 0.527 245 E N 1.706 121.909 120.200 0.004 0.000 2.312 245 E HA 0.574 4.923 4.350 -0.001 0.000 0.259 245 E C -0.161 176.443 176.600 0.007 0.000 1.122 245 E CA -0.503 55.900 56.400 0.005 0.000 0.922 245 E CB 1.108 30.811 29.700 0.004 0.000 1.109 245 E HN 0.490 nan 8.360 nan 0.000 0.442 246 S N 0.261 115.965 115.700 0.007 0.000 2.607 246 S HA 0.632 5.102 4.470 -0.001 0.000 0.273 246 S C -1.139 173.467 174.600 0.010 0.000 1.148 246 S CA -0.974 57.233 58.200 0.011 0.000 0.833 246 S CB 0.756 63.963 63.200 0.012 0.000 1.130 246 S HN 0.315 nan 8.310 nan 0.000 0.470 247 L N 1.617 122.848 121.223 0.014 0.000 2.333 247 L HA 0.557 4.897 4.340 -0.001 0.000 0.269 247 L C 0.313 177.188 176.870 0.008 0.000 1.010 247 L CA -1.004 53.842 54.840 0.009 0.000 0.818 247 L CB 1.516 43.583 42.059 0.012 0.000 1.306 247 L HN 0.910 nan 8.230 nan 0.000 0.430 248 N N 0.154 118.853 118.700 -0.003 0.000 2.353 248 N HA -0.067 4.672 4.740 -0.001 0.000 0.248 248 N C 0.822 176.322 175.510 -0.016 0.000 1.240 248 N CA 0.131 53.175 53.050 -0.010 0.000 0.862 248 N CB 1.130 39.605 38.487 -0.020 0.000 1.086 248 N HN 0.504 nan 8.380 nan 0.000 0.453 249 V N 2.832 122.735 119.914 -0.018 0.000 2.392 249 V HA -0.212 3.908 4.120 -0.001 0.000 0.249 249 V C 2.111 178.130 176.094 -0.124 0.000 1.059 249 V CA 2.513 64.794 62.300 -0.032 0.000 1.051 249 V CB -0.837 30.976 31.823 -0.018 0.000 0.658 249 V HN 0.893 nan 8.190 nan 0.000 0.455 250 S N -0.939 114.691 115.700 -0.117 0.000 2.368 250 S HA -0.161 4.308 4.470 -0.001 0.000 0.225 250 S C 1.935 176.456 174.600 -0.132 0.000 1.030 250 S CA 1.964 60.075 58.200 -0.149 0.000 0.999 250 S CB -0.312 62.825 63.200 -0.105 0.000 0.844 250 S HN 0.502 nan 8.310 nan 0.000 0.459 251 V N 1.625 121.490 119.914 -0.082 0.000 2.332 251 V HA -0.157 3.963 4.120 -0.001 0.000 0.248 251 V C 2.679 178.745 176.094 -0.047 0.000 1.055 251 V CA 2.277 64.542 62.300 -0.058 0.000 1.038 251 V CB -1.111 30.692 31.823 -0.034 0.000 0.651 251 V HN 0.505 nan 8.190 nan 0.000 0.450 252 S N -0.282 115.400 115.700 -0.031 0.000 2.383 252 S HA -0.146 4.323 4.470 -0.001 0.000 0.227 252 S C 2.021 176.633 174.600 0.020 0.000 1.026 252 S CA 1.389 59.619 58.200 0.049 0.000 0.981 252 S CB -0.213 63.079 63.200 0.153 0.000 0.818 252 S HN 0.394 nan 8.310 nan 0.000 0.472 253 V N 1.767 121.506 119.914 -0.291 0.000 2.332 253 V HA -0.166 3.954 4.120 -0.001 0.000 0.248 253 V C 2.596 178.588 176.094 -0.169 0.000 1.055 253 V CA 1.987 63.970 62.300 -0.528 0.000 1.038 253 V CB -1.455 29.924 31.823 -0.741 0.000 0.651 253 V HN 0.593 nan 8.190 nan 0.000 0.450 254 G N -0.366 108.364 108.800 -0.117 0.000 2.402 254 G HA2 -0.180 3.780 3.960 -0.001 0.000 0.216 254 G HA3 -0.180 3.780 3.960 -0.001 0.000 0.216 254 G C 1.582 176.488 174.900 0.010 0.000 1.162 254 G CA 0.871 45.937 45.100 -0.056 0.000 0.777 254 G HN 0.485 nan 8.290 nan 0.000 0.539 255 I N 1.334 121.916 120.570 0.020 0.000 2.202 255 I HA -0.138 4.031 4.170 -0.001 0.000 0.242 255 I C 3.271 179.450 176.117 0.104 0.000 1.091 255 I CA 1.007 62.345 61.300 0.063 0.000 1.368 255 I CB -0.156 37.873 38.000 0.047 0.000 1.058 255 I HN 0.235 nan 8.210 nan 0.000 0.410 256 A N 0.689 123.581 122.820 0.119 0.000 1.898 256 A HA -0.130 4.190 4.320 -0.001 0.000 0.216 256 A C 2.295 179.931 177.584 0.086 0.000 1.181 256 A CA 1.338 53.456 52.037 0.134 0.000 0.620 256 A CB -0.799 18.367 19.000 0.276 0.000 0.819 256 A HN 0.375 nan 8.150 nan 0.000 0.442 257 L N -1.360 119.908 121.223 0.074 0.000 2.156 257 L HA -0.155 4.185 4.340 -0.001 0.000 0.208 257 L C 2.634 179.485 176.870 -0.031 0.000 1.095 257 L CA 1.316 56.163 54.840 0.011 0.000 0.770 257 L CB -0.630 41.424 42.059 -0.008 0.000 0.914 257 L HN 0.647 nan 8.230 nan 0.000 0.439 258 H N 0.435 119.462 119.070 -0.072 0.000 2.387 258 H HA -0.162 4.394 4.556 0.001 0.000 0.299 258 H C 1.829 177.100 175.328 -0.096 0.000 1.090 258 H CA 1.357 57.351 56.048 -0.090 0.000 1.332 258 H CB 0.466 30.199 29.762 -0.049 0.000 1.386 258 H HN 0.293 nan 8.280 nan 0.000 0.516 259 E N 0.584 120.710 120.200 -0.123 0.000 2.150 259 E HA -0.099 4.250 4.350 -0.001 0.000 0.193 259 E C 2.044 178.538 176.600 -0.177 0.000 0.985 259 E CA 0.509 56.814 56.400 -0.158 0.000 0.814 259 E CB 0.006 29.683 29.700 -0.039 0.000 0.752 259 E HN 0.420 nan 8.360 nan 0.000 0.466 260 R N 0.604 121.012 120.500 -0.153 0.000 2.317 260 R HA 0.087 4.427 4.340 -0.001 0.000 0.208 260 R C 2.135 178.282 176.300 -0.255 0.000 0.914 260 R CA 0.488 56.496 56.100 -0.153 0.000 1.060 260 R CB -0.262 29.985 30.300 -0.090 0.000 1.015 260 R HN 0.149 nan 8.270 nan 0.000 0.498 261 S N 0.697 116.160 115.700 -0.395 0.000 2.383 261 S HA -0.176 4.294 4.470 -0.001 0.000 0.229 261 S C 2.161 176.373 174.600 -0.647 0.000 1.030 261 S CA 1.175 58.937 58.200 -0.730 0.000 1.002 261 S CB -0.146 62.538 63.200 -0.859 0.000 0.829 261 S HN 0.302 nan 8.310 nan 0.000 0.467 262 A N 2.979 125.603 122.820 -0.327 0.000 1.877 262 A HA -0.085 4.235 4.320 -0.001 0.000 0.216 262 A C 2.381 179.919 177.584 -0.076 0.000 1.186 262 A CA 1.444 53.402 52.037 -0.132 0.000 0.620 262 A CB -0.559 18.391 19.000 -0.083 0.000 0.822 262 A HN 0.454 nan 8.150 nan 0.000 0.443 263 R N 0.669 121.111 120.500 -0.096 0.000 2.073 263 R HA -0.072 4.268 4.340 -0.001 0.000 0.234 263 R C 1.654 177.940 176.300 -0.024 0.000 1.134 263 R CA 1.539 57.611 56.100 -0.047 0.000 0.952 263 R CB -1.348 28.923 30.300 -0.048 0.000 0.850 263 R HN 0.614 nan 8.270 nan 0.000 0.433 264 N N 0.249 118.904 118.700 -0.074 0.000 2.216 264 N HA -0.058 4.682 4.740 -0.001 0.000 0.183 264 N C 1.731 177.330 175.510 0.148 0.000 1.017 264 N CA 0.775 53.822 53.050 -0.004 0.000 0.861 264 N CB -0.248 38.207 38.487 -0.054 0.000 0.986 264 N HN 0.073 nan 8.380 nan 0.000 0.428 265 F N 1.937 121.888 119.950 0.002 0.000 2.126 265 F HA -0.065 4.461 4.527 -0.002 0.000 0.299 265 F C 2.508 178.311 175.800 0.006 0.000 1.096 265 F CA 0.304 58.306 58.000 0.005 0.000 1.255 265 F CB -1.262 37.738 39.000 -0.000 0.000 0.997 265 F HN 0.001 nan 8.300 nan 0.000 0.479 266 A N -0.053 122.882 122.820 0.191 0.000 1.902 266 A HA -0.132 4.187 4.320 -0.001 0.000 0.217 266 A C 2.478 180.111 177.584 0.083 0.000 1.181 266 A CA 1.960 54.060 52.037 0.105 0.000 0.623 266 A CB -1.198 17.842 19.000 0.067 0.000 0.818 266 A HN 0.176 nan 8.150 nan 0.000 0.443 267 V N 0.220 120.183 119.914 0.082 0.000 2.343 267 V HA -0.234 3.885 4.120 -0.001 0.000 0.247 267 V C 2.711 178.850 176.094 0.074 0.000 1.051 267 V CA 2.018 64.359 62.300 0.067 0.000 1.036 267 V CB -0.802 31.057 31.823 0.060 0.000 0.654 267 V HN 0.470 nan 8.190 nan 0.000 0.451 268 R N -0.148 120.413 120.500 0.103 0.000 2.075 268 R HA -0.089 4.250 4.340 -0.001 0.000 0.232 268 R C 2.409 178.744 176.300 0.057 0.000 1.126 268 R CA 1.251 57.406 56.100 0.091 0.000 0.963 268 R CB -0.569 29.809 30.300 0.131 0.000 0.858 268 R HN 0.438 nan 8.270 nan 0.000 0.435 269 R N 0.432 120.965 120.500 0.055 0.000 2.083 269 R HA -0.110 4.230 4.340 -0.001 0.000 0.237 269 R C 2.207 178.523 176.300 0.028 0.000 1.137 269 R CA 1.712 57.829 56.100 0.028 0.000 0.951 269 R CB -0.236 30.084 30.300 0.033 0.000 0.851 269 R HN 0.225 nan 8.270 nan 0.000 0.434 270 A N 0.247 123.088 122.820 0.036 0.000 1.930 270 A HA -0.062 4.258 4.320 -0.001 0.000 0.217 270 A C 2.244 179.845 177.584 0.028 0.000 1.175 270 A CA 1.554 53.609 52.037 0.029 0.000 0.627 270 A CB -0.572 18.446 19.000 0.031 0.000 0.815 270 A HN 0.488 nan 8.150 nan 0.000 0.443 271 A N -0.231 122.610 122.820 0.034 0.000 1.969 271 A HA 0.256 4.575 4.320 -0.001 0.000 0.218 271 A C 2.391 179.992 177.584 0.028 0.000 1.169 271 A CA 1.651 53.708 52.037 0.033 0.000 0.635 271 A CB -0.800 18.225 19.000 0.041 0.000 0.810 271 A HN 1.005 nan 8.150 nan 0.000 0.445 272 A N -0.777 122.058 122.820 0.025 0.000 2.019 272 A HA -0.144 4.176 4.320 -0.001 0.000 0.219 272 A C 1.879 179.471 177.584 0.014 0.000 1.164 272 A CA 1.466 53.514 52.037 0.018 0.000 0.644 272 A CB -0.340 18.667 19.000 0.011 0.000 0.805 272 A HN 0.637 nan 8.150 nan 0.000 0.449 273 Q N -0.870 118.939 119.800 0.015 0.000 2.246 273 Q HA 0.469 4.808 4.340 -0.001 0.000 0.202 273 Q C 0.411 176.419 176.000 0.014 0.000 0.883 273 Q CA 0.068 55.878 55.803 0.012 0.000 0.952 273 Q CB 0.375 29.119 28.738 0.011 0.000 1.078 273 Q HN 0.637 nan 8.270 nan 0.000 0.493 274 A N 0.000 122.830 122.820 0.016 0.000 2.254 274 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 274 A CA 0.000 52.047 52.037 0.016 0.000 0.836 274 A CB 0.000 19.012 19.000 0.019 0.000 0.831 274 A HN 0.000 nan 8.150 nan 0.000 0.486