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 3dbj_1_D DATA FIRST_RESID 1 DATA SEQUENCE MQDAITAVIN ASDVQGKYLD TAAMEKLKAY FATGELRVRA ASVISANAAN DATA SEQUENCE IVKEAVAKSL LYSDITRPGG XXXXMYTTRR YAACIRDLDY YLRYATYAML DATA SEQUENCE AGDPSILDER VLNGLKETYN SLGVPIAATV QAIQAMKEVT ASLVGADAGK DATA SEQUENCE XXXXXXXXXX EMGIYFDYIC SGLS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.271 176.300 -0.048 0.000 1.140 1 M CA 0.000 55.281 55.300 -0.032 0.000 0.988 1 M CB 0.000 32.574 32.600 -0.043 0.000 1.302 2 Q N 1.882 121.651 119.800 -0.052 0.000 2.387 2 Q HA 0.595 4.935 4.340 -0.000 0.000 0.273 2 Q C -1.507 174.434 176.000 -0.098 0.000 1.089 2 Q CA -0.917 54.843 55.803 -0.073 0.000 0.824 2 Q CB 2.865 31.565 28.738 -0.063 0.000 1.367 2 Q HN 0.661 nan 8.270 nan 0.000 0.443 3 D N -0.200 120.116 120.400 -0.141 0.000 2.533 3 D HA 0.362 5.002 4.640 -0.000 0.000 0.247 3 D C 0.377 176.511 176.300 -0.276 0.000 1.056 3 D CA -0.611 53.269 54.000 -0.200 0.000 1.054 3 D CB 1.176 41.840 40.800 -0.226 0.000 1.400 3 D HN 0.534 nan 8.370 nan 0.000 0.533 4 A N 0.359 122.939 122.820 -0.401 0.000 1.927 4 A HA -0.197 4.123 4.320 -0.000 0.000 0.220 4 A C 2.139 179.461 177.584 -0.437 0.000 1.185 4 A CA 1.598 53.379 52.037 -0.426 0.000 0.639 4 A CB -0.913 17.743 19.000 -0.573 0.000 0.820 4 A HN 0.620 nan 8.150 nan 0.000 0.451 5 I N -1.387 118.837 120.570 -0.576 0.000 2.141 5 I HA -0.166 4.004 4.170 -0.000 0.000 0.236 5 I C 2.524 178.510 176.117 -0.218 0.000 1.071 5 I CA 1.653 62.721 61.300 -0.386 0.000 1.345 5 I CB -0.966 36.800 38.000 -0.390 0.000 1.066 5 I HN 0.205 nan 8.210 nan 0.000 0.406 6 T N 1.148 115.588 114.554 -0.190 0.000 2.822 6 T HA -0.208 4.142 4.350 -0.000 0.000 0.270 6 T C 1.905 176.541 174.700 -0.108 0.000 1.064 6 T CA 1.394 63.422 62.100 -0.121 0.000 1.131 6 T CB -0.314 68.492 68.868 -0.105 0.000 0.858 6 T HN 0.492 nan 8.240 nan 0.000 0.483 7 A N 0.837 123.579 122.820 -0.131 0.000 1.873 7 A HA -0.015 4.305 4.320 -0.000 0.000 0.215 7 A C 2.575 180.108 177.584 -0.085 0.000 1.186 7 A CA 1.276 53.252 52.037 -0.101 0.000 0.616 7 A CB -0.879 18.055 19.000 -0.111 0.000 0.823 7 A HN 0.367 nan 8.150 nan 0.000 0.442 8 V N 0.751 120.604 119.914 -0.101 0.000 2.287 8 V HA -0.293 3.827 4.120 -0.000 0.000 0.248 8 V C 2.506 178.568 176.094 -0.054 0.000 1.053 8 V CA 2.059 64.315 62.300 -0.073 0.000 1.027 8 V CB -0.889 30.886 31.823 -0.080 0.000 0.646 8 V HN 0.739 nan 8.190 nan 0.000 0.447 9 I N 0.170 120.705 120.570 -0.059 0.000 2.252 9 I HA -0.233 3.937 4.170 -0.000 0.000 0.245 9 I C 2.347 178.435 176.117 -0.047 0.000 1.102 9 I CA 2.013 63.285 61.300 -0.048 0.000 1.385 9 I CB -0.404 37.566 38.000 -0.049 0.000 1.064 9 I HN 0.277 nan 8.210 nan 0.000 0.414 10 N N 1.928 120.598 118.700 -0.050 0.000 2.104 10 N HA -0.164 4.576 4.740 -0.000 0.000 0.190 10 N C 1.923 177.412 175.510 -0.035 0.000 1.024 10 N CA 1.947 54.971 53.050 -0.043 0.000 0.853 10 N CB -0.585 37.877 38.487 -0.043 0.000 1.008 10 N HN 0.619 nan 8.380 nan 0.000 0.424 11 A N -0.410 122.390 122.820 -0.034 0.000 2.015 11 A HA 0.005 4.325 4.320 -0.000 0.000 0.219 11 A C 2.370 179.942 177.584 -0.020 0.000 1.163 11 A CA 1.418 53.440 52.037 -0.025 0.000 0.646 11 A CB -0.366 18.619 19.000 -0.024 0.000 0.806 11 A HN 0.240 nan 8.150 nan 0.000 0.448 12 S N -0.881 114.806 115.700 -0.023 0.000 2.446 12 S HA -0.061 4.409 4.470 -0.000 0.000 0.225 12 S C 1.592 176.176 174.600 -0.027 0.000 1.016 12 S CA 1.004 59.195 58.200 -0.016 0.000 0.943 12 S CB -0.176 63.017 63.200 -0.012 0.000 0.786 12 S HN 0.757 nan 8.310 nan 0.000 0.508 13 D N 1.079 121.456 120.400 -0.039 0.000 2.234 13 D HA -0.043 4.597 4.640 -0.000 0.000 0.205 13 D C 1.604 177.883 176.300 -0.034 0.000 0.962 13 D CA 0.605 54.576 54.000 -0.048 0.000 0.855 13 D CB 0.124 40.892 40.800 -0.054 0.000 0.951 13 D HN 0.174 nan 8.370 nan 0.000 0.500 14 V N 0.156 120.055 119.914 -0.025 0.000 2.626 14 V HA -0.146 3.974 4.120 -0.000 0.000 0.252 14 V C 2.043 178.129 176.094 -0.012 0.000 1.067 14 V CA 1.382 63.672 62.300 -0.018 0.000 1.081 14 V CB -0.500 31.314 31.823 -0.015 0.000 0.686 14 V HN 0.271 nan 8.190 nan 0.000 0.468 15 Q N -0.449 119.345 119.800 -0.010 0.000 2.384 15 Q HA 0.274 4.614 4.340 -0.000 0.000 0.207 15 Q C 1.852 177.853 176.000 0.002 0.000 0.904 15 Q CA 0.642 56.445 55.803 -0.001 0.000 0.933 15 Q CB 0.815 29.555 28.738 0.004 0.000 1.077 15 Q HN 0.722 nan 8.270 nan 0.000 0.522 16 G N 1.583 110.377 108.800 -0.010 0.000 2.199 16 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.254 16 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.254 16 G C 0.014 174.917 174.900 0.005 0.000 0.982 16 G CA 0.079 45.172 45.100 -0.012 0.000 0.632 16 G HN 0.203 nan 8.290 nan 0.000 0.529 17 K N -0.180 120.235 120.400 0.026 0.000 2.258 17 K HA 0.481 4.801 4.320 -0.000 0.000 0.264 17 K C 0.211 176.857 176.600 0.077 0.000 1.007 17 K CA -0.513 55.824 56.287 0.083 0.000 0.941 17 K CB 0.567 33.109 32.500 0.070 0.000 0.966 17 K HN 0.173 nan 8.250 nan 0.000 0.480 18 Y N 0.992 121.294 120.300 0.003 0.000 2.281 18 Y HA 0.045 4.595 4.550 -0.000 0.000 0.337 18 Y C 0.764 176.667 175.900 0.006 0.000 1.304 18 Y CA -0.349 57.754 58.100 0.005 0.000 1.465 18 Y CB 0.413 38.877 38.460 0.006 0.000 1.350 18 Y HN 0.315 nan 8.280 nan 0.000 0.575 19 L N 2.991 124.310 121.223 0.160 0.000 2.700 19 L HA -0.106 4.234 4.340 -0.000 0.000 0.272 19 L C 0.567 177.494 176.870 0.094 0.000 1.176 19 L CA 0.334 55.231 54.840 0.095 0.000 0.961 19 L CB -0.460 41.650 42.059 0.085 0.000 1.249 19 L HN 0.623 nan 8.230 nan 0.000 0.487 20 D N 1.924 122.364 120.400 0.067 0.000 2.372 20 D HA -0.050 4.590 4.640 -0.000 0.000 0.243 20 D C 1.113 177.440 176.300 0.045 0.000 1.297 20 D CA 0.114 54.146 54.000 0.054 0.000 0.958 20 D CB 1.291 42.114 40.800 0.038 0.000 1.114 20 D HN 0.526 nan 8.370 nan 0.000 0.496 21 T N -0.085 114.490 114.554 0.035 0.000 2.770 21 T HA -0.053 4.297 4.350 -0.000 0.000 0.263 21 T C 1.677 176.395 174.700 0.030 0.000 1.039 21 T CA 1.846 63.964 62.100 0.031 0.000 1.142 21 T CB -0.291 68.591 68.868 0.024 0.000 0.868 21 T HN 0.424 nan 8.240 nan 0.000 0.435 22 A N 0.788 123.623 122.820 0.025 0.000 1.969 22 A HA 0.340 4.660 4.320 -0.000 0.000 0.218 22 A C 2.651 180.249 177.584 0.022 0.000 1.169 22 A CA 1.761 53.811 52.037 0.022 0.000 0.635 22 A CB -1.085 17.925 19.000 0.016 0.000 0.810 22 A HN 0.631 nan 8.150 nan 0.000 0.445 23 A N -0.669 122.165 122.820 0.024 0.000 1.902 23 A HA -0.114 4.206 4.320 -0.000 0.000 0.217 23 A C 2.141 179.744 177.584 0.032 0.000 1.181 23 A CA 1.806 53.855 52.037 0.020 0.000 0.623 23 A CB -0.491 18.522 19.000 0.021 0.000 0.818 23 A HN 0.407 nan 8.150 nan 0.000 0.443 24 M N -0.265 119.363 119.600 0.047 0.000 2.267 24 M HA -0.165 4.315 4.480 -0.000 0.000 0.263 24 M C 1.830 178.175 176.300 0.075 0.000 1.063 24 M CA 1.497 56.837 55.300 0.067 0.000 1.090 24 M CB -1.137 31.502 32.600 0.065 0.000 1.392 24 M HN 0.566 nan 8.290 nan 0.000 0.422 25 E N -0.205 120.029 120.200 0.056 0.000 2.051 25 E HA -0.126 4.224 4.350 -0.000 0.000 0.189 25 E C 2.008 178.641 176.600 0.054 0.000 0.979 25 E CA 0.745 57.180 56.400 0.058 0.000 0.803 25 E CB 0.003 29.728 29.700 0.042 0.000 0.761 25 E HN 0.477 nan 8.360 nan 0.000 0.451 26 K N 0.846 121.264 120.400 0.031 0.000 2.074 26 K HA -0.170 4.150 4.320 -0.000 0.000 0.209 26 K C 2.186 178.789 176.600 0.005 0.000 1.048 26 K CA 1.166 57.461 56.287 0.013 0.000 0.926 26 K CB -0.232 32.259 32.500 -0.015 0.000 0.713 26 K HN 0.119 nan 8.250 nan 0.000 0.444 27 L N 0.926 122.148 121.223 -0.002 0.000 2.083 27 L HA -0.207 4.133 4.340 -0.000 0.000 0.209 27 L C 2.258 179.166 176.870 0.063 0.000 1.083 27 L CA 1.362 56.169 54.840 -0.055 0.000 0.752 27 L CB -0.349 41.740 42.059 0.050 0.000 0.899 27 L HN 0.163 nan 8.230 nan 0.000 0.433 28 K N 0.173 120.681 120.400 0.180 0.000 2.007 28 K HA -0.073 4.247 4.320 -0.000 0.000 0.206 28 K C 2.336 179.040 176.600 0.174 0.000 1.047 28 K CA 1.184 57.623 56.287 0.252 0.000 0.937 28 K CB -0.350 32.248 32.500 0.163 0.000 0.718 28 K HN 0.219 nan 8.250 nan 0.000 0.438 29 A N 1.311 124.194 122.820 0.105 0.000 1.869 29 A HA -0.279 4.041 4.320 -0.000 0.000 0.218 29 A C 2.145 179.776 177.584 0.077 0.000 1.203 29 A CA 1.958 54.042 52.037 0.078 0.000 0.638 29 A CB -1.124 17.913 19.000 0.062 0.000 0.831 29 A HN 0.455 nan 8.150 nan 0.000 0.450 30 Y N -0.588 119.663 120.300 -0.081 0.000 2.053 30 Y HA -0.279 4.271 4.550 -0.000 0.000 0.277 30 Y C 2.111 177.956 175.900 -0.091 0.000 1.159 30 Y CA 2.048 60.061 58.100 -0.145 0.000 1.125 30 Y CB -0.799 37.477 38.460 -0.305 0.000 0.969 30 Y HN 0.313 nan 8.280 nan 0.000 0.492 31 F N -0.153 119.817 119.950 0.033 0.000 2.154 31 F HA -0.327 4.200 4.527 -0.000 0.000 0.301 31 F C 2.589 178.323 175.800 -0.111 0.000 1.087 31 F CA 0.969 58.929 58.000 -0.066 0.000 1.274 31 F CB -0.650 38.373 39.000 0.037 0.000 1.009 31 F HN 0.219 nan 8.300 nan 0.000 0.485 32 A N -1.150 121.741 122.820 0.119 0.000 1.969 32 A HA -0.208 4.112 4.320 -0.000 0.000 0.218 32 A C 2.094 179.670 177.584 -0.014 0.000 1.169 32 A CA 2.100 54.167 52.037 0.050 0.000 0.635 32 A CB -1.050 17.981 19.000 0.052 0.000 0.810 32 A HN 0.348 nan 8.150 nan 0.000 0.445 33 T N -1.411 113.100 114.554 -0.073 0.000 3.100 33 T HA 0.220 4.570 4.350 -0.000 0.000 0.253 33 T C 1.727 176.328 174.700 -0.166 0.000 1.118 33 T CA 1.269 63.310 62.100 -0.098 0.000 1.058 33 T CB -0.544 68.276 68.868 -0.081 0.000 0.953 33 T HN 0.440 nan 8.240 nan 0.000 0.515 34 G N 1.602 110.252 108.800 -0.250 0.000 2.719 34 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.219 34 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.219 34 G C 1.305 176.132 174.900 -0.120 0.000 1.234 34 G CA 1.322 46.268 45.100 -0.256 0.000 0.788 34 G HN 0.618 nan 8.290 nan 0.000 0.619 35 E N 0.333 120.495 120.200 -0.064 0.000 2.055 35 E HA -0.259 4.091 4.350 -0.000 0.000 0.209 35 E C 2.531 179.113 176.600 -0.030 0.000 1.036 35 E CA 1.610 57.989 56.400 -0.035 0.000 0.849 35 E CB -0.457 29.231 29.700 -0.020 0.000 0.767 35 E HN 0.497 nan 8.360 nan 0.000 0.461 36 L N 0.424 121.631 121.223 -0.028 0.000 2.197 36 L HA -0.229 4.111 4.340 -0.000 0.000 0.215 36 L C 2.069 178.932 176.870 -0.012 0.000 1.095 36 L CA 1.807 56.638 54.840 -0.014 0.000 0.764 36 L CB -0.354 41.700 42.059 -0.009 0.000 0.897 36 L HN -0.020 nan 8.230 nan 0.000 0.436 37 R N 0.173 120.655 120.500 -0.030 0.000 2.057 37 R HA -0.003 4.337 4.340 -0.000 0.000 0.229 37 R C 2.283 178.576 176.300 -0.013 0.000 1.136 37 R CA 1.591 57.678 56.100 -0.022 0.000 0.952 37 R CB -0.794 29.477 30.300 -0.048 0.000 0.848 37 R HN 0.427 nan 8.270 nan 0.000 0.430 38 V N 1.487 121.390 119.914 -0.019 0.000 2.332 38 V HA -0.265 3.855 4.120 -0.000 0.000 0.248 38 V C 2.574 178.668 176.094 -0.000 0.000 1.055 38 V CA 1.904 64.201 62.300 -0.006 0.000 1.038 38 V CB -0.731 31.088 31.823 -0.007 0.000 0.651 38 V HN 0.341 nan 8.190 nan 0.000 0.450 39 R N 0.581 121.080 120.500 -0.002 0.000 2.080 39 R HA -0.196 4.144 4.340 -0.000 0.000 0.236 39 R C 2.360 178.665 176.300 0.009 0.000 1.137 39 R CA 1.907 58.009 56.100 0.003 0.000 0.943 39 R CB -0.546 29.756 30.300 0.003 0.000 0.846 39 R HN 0.473 nan 8.270 nan 0.000 0.431 40 A N 0.797 123.624 122.820 0.011 0.000 1.908 40 A HA -0.127 4.193 4.320 -0.000 0.000 0.218 40 A C 2.399 179.992 177.584 0.016 0.000 1.181 40 A CA 1.814 53.862 52.037 0.018 0.000 0.627 40 A CB -0.841 18.174 19.000 0.024 0.000 0.818 40 A HN 0.586 nan 8.150 nan 0.000 0.445 41 A N -0.494 122.331 122.820 0.009 0.000 1.883 41 A HA -0.136 4.184 4.320 -0.000 0.000 0.217 41 A C 2.457 180.046 177.584 0.009 0.000 1.186 41 A CA 2.256 54.297 52.037 0.006 0.000 0.624 41 A CB -1.025 17.980 19.000 0.009 0.000 0.822 41 A HN 0.466 nan 8.150 nan 0.000 0.444 42 S N -0.569 115.137 115.700 0.010 0.000 2.370 42 S HA -0.154 4.316 4.470 -0.000 0.000 0.226 42 S C 1.918 176.525 174.600 0.012 0.000 1.033 42 S CA 1.493 59.700 58.200 0.011 0.000 1.011 42 S CB -0.553 62.653 63.200 0.010 0.000 0.852 42 S HN 0.369 nan 8.310 nan 0.000 0.457 43 V N 3.165 123.088 119.914 0.016 0.000 2.255 43 V HA -0.183 3.937 4.120 -0.000 0.000 0.247 43 V C 2.005 178.113 176.094 0.024 0.000 1.051 43 V CA 1.842 64.154 62.300 0.020 0.000 1.018 43 V CB -0.877 30.960 31.823 0.025 0.000 0.641 43 V HN 0.618 nan 8.190 nan 0.000 0.445 44 I N -1.240 119.346 120.570 0.026 0.000 3.241 44 I HA -0.057 4.113 4.170 -0.000 0.000 0.280 44 I C 2.207 178.333 176.117 0.016 0.000 1.320 44 I CA 1.330 62.650 61.300 0.032 0.000 1.413 44 I CB -0.539 37.485 38.000 0.040 0.000 1.060 44 I HN 0.243 nan 8.210 nan 0.000 0.500 45 S N 1.021 116.726 115.700 0.009 0.000 2.475 45 S HA 0.257 4.727 4.470 -0.000 0.000 0.224 45 S C 2.135 176.738 174.600 0.005 0.000 1.042 45 S CA 0.720 58.921 58.200 0.001 0.000 0.935 45 S CB 0.111 63.312 63.200 0.002 0.000 0.801 45 S HN 0.567 nan 8.310 nan 0.000 0.509 46 A N 1.889 124.715 122.820 0.010 0.000 1.970 46 A HA 0.113 4.433 4.320 -0.000 0.000 0.216 46 A C 1.701 179.293 177.584 0.013 0.000 1.170 46 A CA 0.981 53.024 52.037 0.011 0.000 0.645 46 A CB -0.314 18.693 19.000 0.012 0.000 0.816 46 A HN 0.593 nan 8.150 nan 0.000 0.447 47 N N -0.123 118.588 118.700 0.019 0.000 2.236 47 N HA 0.173 4.913 4.740 -0.000 0.000 0.196 47 N C 1.555 177.080 175.510 0.025 0.000 1.114 47 N CA 0.748 53.811 53.050 0.023 0.000 0.859 47 N CB 0.168 38.673 38.487 0.029 0.000 0.982 47 N HN 0.417 nan 8.380 nan 0.000 0.493 48 A N 1.403 124.235 122.820 0.019 0.000 1.958 48 A HA -0.187 4.133 4.320 -0.000 0.000 0.221 48 A C 2.334 179.932 177.584 0.022 0.000 1.178 48 A CA 2.162 54.212 52.037 0.021 0.000 0.642 48 A CB -0.438 18.563 19.000 0.002 0.000 0.816 48 A HN 0.336 nan 8.150 nan 0.000 0.453 49 A N -0.321 122.508 122.820 0.014 0.000 1.903 49 A HA -0.080 4.240 4.320 -0.000 0.000 0.213 49 A C 1.862 179.457 177.584 0.020 0.000 1.185 49 A CA 1.288 53.332 52.037 0.011 0.000 0.628 49 A CB -0.455 18.549 19.000 0.005 0.000 0.830 49 A HN 0.550 nan 8.150 nan 0.000 0.446 50 N N 0.617 119.330 118.700 0.022 0.000 2.223 50 N HA -0.077 4.663 4.740 -0.000 0.000 0.185 50 N C 1.391 176.919 175.510 0.030 0.000 1.016 50 N CA 1.252 54.317 53.050 0.025 0.000 0.863 50 N CB -0.453 38.049 38.487 0.024 0.000 0.983 50 N HN 0.548 nan 8.380 nan 0.000 0.429 51 I N 0.609 121.201 120.570 0.037 0.000 3.241 51 I HA -0.105 4.065 4.170 -0.000 0.000 0.280 51 I C 1.271 177.415 176.117 0.044 0.000 1.320 51 I CA 0.332 61.660 61.300 0.047 0.000 1.413 51 I CB 0.090 38.133 38.000 0.072 0.000 1.060 51 I HN -0.087 nan 8.210 nan 0.000 0.500 52 V N -0.510 119.426 119.914 0.036 0.000 3.013 52 V HA -0.032 4.088 4.120 -0.000 0.000 0.238 52 V C 2.281 178.386 176.094 0.018 0.000 1.161 52 V CA 0.491 62.808 62.300 0.029 0.000 1.170 52 V CB -0.227 31.610 31.823 0.023 0.000 0.917 52 V HN 0.208 nan 8.190 nan 0.000 0.478 53 K N 0.794 121.209 120.400 0.025 0.000 2.000 53 K HA -0.275 4.045 4.320 -0.000 0.000 0.218 53 K C 2.138 178.755 176.600 0.029 0.000 1.053 53 K CA 2.462 58.768 56.287 0.032 0.000 0.946 53 K CB -0.195 32.326 32.500 0.035 0.000 0.723 53 K HN 0.546 nan 8.250 nan 0.000 0.446 54 E N -0.126 120.090 120.200 0.027 0.000 2.070 54 E HA -0.245 4.105 4.350 -0.000 0.000 0.197 54 E C 2.001 178.610 176.600 0.015 0.000 1.004 54 E CA 1.283 57.697 56.400 0.024 0.000 0.805 54 E CB -0.217 29.495 29.700 0.020 0.000 0.744 54 E HN 0.406 nan 8.360 nan 0.000 0.451 55 A N 1.114 123.936 122.820 0.003 0.000 1.892 55 A HA -0.197 4.123 4.320 -0.000 0.000 0.218 55 A C 2.574 180.152 177.584 -0.009 0.000 1.188 55 A CA 1.608 53.638 52.037 -0.012 0.000 0.631 55 A CB -0.921 18.066 19.000 -0.022 0.000 0.822 55 A HN 0.139 nan 8.150 nan 0.000 0.447 56 V N -0.191 119.717 119.914 -0.011 0.000 2.255 56 V HA -0.303 3.817 4.120 -0.000 0.000 0.247 56 V C 3.082 179.176 176.094 0.000 0.000 1.051 56 V CA 2.190 64.472 62.300 -0.028 0.000 1.018 56 V CB -1.255 30.537 31.823 -0.052 0.000 0.641 56 V HN 0.652 nan 8.190 nan 0.000 0.445 57 A N -0.586 122.252 122.820 0.030 0.000 1.940 57 A HA -0.288 4.032 4.320 -0.000 0.000 0.219 57 A C 2.324 179.949 177.584 0.068 0.000 1.176 57 A CA 2.262 54.340 52.037 0.068 0.000 0.631 57 A CB -0.479 18.570 19.000 0.081 0.000 0.814 57 A HN 0.559 nan 8.150 nan 0.000 0.446 58 K N -0.362 120.060 120.400 0.038 0.000 2.228 58 K HA -0.070 4.250 4.320 -0.000 0.000 0.202 58 K C 1.730 178.344 176.600 0.023 0.000 1.051 58 K CA 1.550 57.854 56.287 0.029 0.000 0.960 58 K CB 0.006 32.513 32.500 0.011 0.000 0.743 58 K HN 0.632 nan 8.250 nan 0.000 0.458 59 S N -1.317 114.392 115.700 0.014 0.000 2.727 59 S HA 0.149 4.619 4.470 -0.000 0.000 0.249 59 S C 1.564 176.166 174.600 0.003 0.000 1.079 59 S CA -0.518 57.685 58.200 0.006 0.000 0.912 59 S CB 0.059 63.254 63.200 -0.009 0.000 0.861 59 S HN 0.160 nan 8.310 nan 0.000 0.484 60 L N 1.091 122.308 121.223 -0.010 0.000 2.425 60 L HA 0.441 4.781 4.340 -0.000 0.000 0.215 60 L C 0.685 177.545 176.870 -0.016 0.000 1.065 60 L CA 0.134 54.957 54.840 -0.029 0.000 0.842 60 L CB -0.207 41.803 42.059 -0.082 0.000 1.033 60 L HN 0.188 nan 8.230 nan 0.000 0.474 61 L N -0.630 120.592 121.223 -0.002 0.000 2.476 61 L HA 0.039 4.379 4.340 -0.000 0.000 0.255 61 L C 0.232 177.147 176.870 0.075 0.000 1.218 61 L CA -0.324 54.498 54.840 -0.029 0.000 0.819 61 L CB -0.209 41.799 42.059 -0.086 0.000 1.119 61 L HN 0.151 nan 8.230 nan 0.000 0.485 62 Y N -0.604 119.731 120.300 0.058 0.000 3.152 62 Y HA -0.287 4.263 4.550 -0.000 0.000 0.212 62 Y C 0.654 176.570 175.900 0.028 0.000 1.198 62 Y CA 0.413 58.538 58.100 0.041 0.000 1.220 62 Y CB -1.613 36.866 38.460 0.031 0.000 1.326 62 Y HN 0.689 nan 8.280 nan 0.000 0.562 63 S N -3.238 112.535 115.700 0.121 0.000 2.732 63 S HA 0.499 4.969 4.470 -0.000 0.000 0.293 63 S C 0.473 175.103 174.600 0.049 0.000 1.159 63 S CA -0.542 57.705 58.200 0.078 0.000 0.847 63 S CB 1.663 64.896 63.200 0.055 0.000 1.169 63 S HN 0.007 nan 8.310 nan 0.000 0.501 64 D N 0.998 121.417 120.400 0.030 0.000 2.221 64 D HA -0.052 4.588 4.640 -0.000 0.000 0.204 64 D C 1.354 177.662 176.300 0.013 0.000 0.982 64 D CA 1.523 55.531 54.000 0.014 0.000 0.857 64 D CB -0.523 40.280 40.800 0.005 0.000 0.934 64 D HN 0.678 nan 8.370 nan 0.000 0.475 65 I N -2.320 118.260 120.570 0.017 0.000 3.780 65 I HA 0.215 4.385 4.170 -0.000 0.000 0.312 65 I C 0.777 176.918 176.117 0.040 0.000 1.377 65 I CA 0.470 61.781 61.300 0.018 0.000 1.224 65 I CB 0.233 38.232 38.000 -0.002 0.000 1.110 65 I HN -0.202 nan 8.210 nan 0.000 0.418 66 T N -0.455 114.139 114.554 0.066 0.000 3.252 66 T HA 0.312 4.662 4.350 -0.000 0.000 0.295 66 T C 0.598 175.398 174.700 0.167 0.000 0.897 66 T CA -0.219 61.953 62.100 0.119 0.000 0.905 66 T CB 0.235 69.152 68.868 0.080 0.000 1.202 66 T HN 0.403 nan 8.240 nan 0.000 0.592 67 R N 1.501 122.044 120.500 0.071 0.000 2.643 67 R HA 0.510 4.850 4.340 -0.000 0.000 0.272 67 R C -2.747 173.395 176.300 -0.263 0.000 0.995 67 R CA -2.291 53.784 56.100 -0.041 0.000 1.032 67 R CB 0.766 31.038 30.300 -0.047 0.000 1.126 67 R HN 0.070 nan 8.270 nan 0.000 0.505 68 P HA -0.115 nan 4.420 nan 0.000 0.255 68 P C 0.216 177.287 177.300 -0.383 0.000 1.161 68 P CA 1.477 63.919 63.100 -1.096 0.000 0.768 68 P CB 0.260 31.471 31.700 -0.815 0.000 0.746 69 G N 2.014 110.712 108.800 -0.171 0.000 2.201 69 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.212 69 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.212 69 G C 0.456 175.365 174.900 0.015 0.000 0.994 69 G CA -0.318 44.761 45.100 -0.034 0.000 0.644 69 G HN 0.872 nan 8.290 nan 0.000 0.508 76 Y N 2.884 123.201 120.300 0.027 0.000 2.544 76 Y HA 0.472 5.022 4.550 0.000 0.000 0.330 76 Y C -0.468 175.454 175.900 0.036 0.000 1.136 76 Y CA 1.605 59.728 58.100 0.038 0.000 1.417 76 Y CB 0.401 38.872 38.460 0.019 0.000 1.229 76 Y HN 0.297 nan 8.280 nan 0.000 0.532 77 T N 3.953 118.089 114.554 -0.697 0.000 2.781 77 T HA -0.139 4.211 4.350 -0.000 0.000 0.432 77 T C 0.514 175.077 174.700 -0.228 0.000 1.377 77 T CA -0.114 61.661 62.100 -0.541 0.000 1.164 77 T CB -0.610 68.075 68.868 -0.306 0.000 1.669 77 T HN 0.720 nan 8.240 nan 0.000 0.439 78 T N 1.261 115.694 114.554 -0.202 0.000 2.977 78 T HA -0.104 4.246 4.350 -0.000 0.000 0.271 78 T C 1.930 176.602 174.700 -0.047 0.000 1.105 78 T CA 1.861 63.893 62.100 -0.113 0.000 1.116 78 T CB -0.130 68.668 68.868 -0.116 0.000 0.878 78 T HN 0.502 nan 8.240 nan 0.000 0.509 79 R N 0.010 120.477 120.500 -0.055 0.000 2.112 79 R HA 0.113 4.453 4.340 -0.000 0.000 0.216 79 R C 2.410 178.710 176.300 -0.001 0.000 1.080 79 R CA 0.308 56.395 56.100 -0.022 0.000 0.996 79 R CB 0.096 30.378 30.300 -0.029 0.000 0.902 79 R HN 0.107 nan 8.270 nan 0.000 0.449 80 R N -0.117 120.376 120.500 -0.012 0.000 2.062 80 R HA -0.172 4.168 4.340 -0.000 0.000 0.231 80 R C 2.080 178.396 176.300 0.027 0.000 1.136 80 R CA 1.635 57.735 56.100 -0.001 0.000 0.948 80 R CB -1.143 29.150 30.300 -0.012 0.000 0.845 80 R HN 0.301 nan 8.270 nan 0.000 0.430 81 Y N 1.512 121.771 120.300 -0.070 0.000 2.069 81 Y HA -0.347 4.203 4.550 0.000 0.000 0.278 81 Y C 2.426 178.296 175.900 -0.050 0.000 1.175 81 Y CA 2.247 60.312 58.100 -0.059 0.000 1.134 81 Y CB -0.365 38.053 38.460 -0.070 0.000 0.965 81 Y HN 0.179 nan 8.280 nan 0.000 0.498 82 A N -0.154 122.783 122.820 0.195 0.000 1.978 82 A HA -0.147 4.173 4.320 -0.000 0.000 0.220 82 A C 2.282 179.880 177.584 0.022 0.000 1.170 82 A CA 1.738 53.837 52.037 0.103 0.000 0.636 82 A CB -1.325 17.711 19.000 0.060 0.000 0.810 82 A HN 0.601 nan 8.150 nan 0.000 0.448 83 A N -1.582 121.244 122.820 0.010 0.000 2.016 83 A HA -0.088 4.232 4.320 -0.000 0.000 0.217 83 A C 2.270 179.838 177.584 -0.027 0.000 1.162 83 A CA 1.390 53.426 52.037 -0.001 0.000 0.662 83 A CB -1.086 17.920 19.000 0.010 0.000 0.812 83 A HN 0.770 nan 8.150 nan 0.000 0.450 84 C N 0.233 119.488 119.300 -0.074 0.000 2.485 84 C HA 0.093 4.553 4.460 -0.000 0.000 0.278 84 C C 2.597 177.518 174.990 -0.115 0.000 1.356 84 C CA 0.577 59.531 59.018 -0.107 0.000 1.747 84 C CB -1.361 26.275 27.740 -0.174 0.000 2.001 84 C HN 0.656 nan 8.230 nan 0.000 0.501 85 I N 0.117 120.612 120.570 -0.126 0.000 2.286 85 I HA -0.083 4.087 4.170 -0.000 0.000 0.245 85 I C 2.727 178.784 176.117 -0.100 0.000 1.104 85 I CA 1.627 62.868 61.300 -0.099 0.000 1.397 85 I CB -1.030 36.939 38.000 -0.051 0.000 1.072 85 I HN 0.250 nan 8.210 nan 0.000 0.417 86 R N 1.347 121.786 120.500 -0.102 0.000 2.103 86 R HA -0.225 4.115 4.340 -0.000 0.000 0.242 86 R C 1.741 177.910 176.300 -0.219 0.000 1.142 86 R CA 2.597 58.593 56.100 -0.174 0.000 0.960 86 R CB -0.307 29.933 30.300 -0.100 0.000 0.858 86 R HN 0.436 nan 8.270 nan 0.000 0.439 87 D N 0.293 120.642 120.400 -0.085 0.000 2.103 87 D HA -0.105 4.535 4.640 -0.000 0.000 0.199 87 D C 2.011 178.100 176.300 -0.352 0.000 0.978 87 D CA 1.022 54.952 54.000 -0.116 0.000 0.829 87 D CB -0.222 40.504 40.800 -0.124 0.000 0.981 87 D HN 0.208 nan 8.370 nan 0.000 0.464 88 L N 0.919 122.038 121.223 -0.173 0.000 2.043 88 L HA -0.200 4.140 4.340 -0.000 0.000 0.212 88 L C 1.931 178.814 176.870 0.022 0.000 1.075 88 L CA 1.179 56.016 54.840 -0.006 0.000 0.752 88 L CB -0.397 41.683 42.059 0.035 0.000 0.891 88 L HN 0.015 nan 8.230 nan 0.000 0.432 89 D N -0.785 119.576 120.400 -0.066 0.000 2.149 89 D HA -0.224 4.416 4.640 -0.000 0.000 0.198 89 D C 2.065 178.350 176.300 -0.024 0.000 0.990 89 D CA 1.527 55.481 54.000 -0.076 0.000 0.839 89 D CB -0.192 40.497 40.800 -0.185 0.000 0.948 89 D HN 0.394 nan 8.370 nan 0.000 0.460 90 Y N 0.084 120.361 120.300 -0.038 0.000 2.089 90 Y HA -0.241 4.309 4.550 0.000 0.000 0.282 90 Y C 2.529 178.570 175.900 0.234 0.000 1.139 90 Y CA 1.105 59.247 58.100 0.070 0.000 1.123 90 Y CB -0.553 37.857 38.460 -0.084 0.000 0.980 90 Y HN 0.075 nan 8.280 nan 0.000 0.493 91 Y N -0.607 119.899 120.300 0.344 0.000 2.228 91 Y HA -0.331 4.219 4.550 0.000 0.000 0.285 91 Y C 2.434 178.469 175.900 0.225 0.000 1.178 91 Y CA 0.628 58.893 58.100 0.275 0.000 1.202 91 Y CB -0.271 38.354 38.460 0.276 0.000 0.974 91 Y HN 0.230 nan 8.280 nan 0.000 0.527 92 L N -0.389 121.033 121.223 0.332 0.000 2.162 92 L HA -0.119 4.221 4.340 -0.000 0.000 0.205 92 L C 2.618 179.469 176.870 -0.031 0.000 1.086 92 L CA 0.760 55.706 54.840 0.178 0.000 0.778 92 L CB -0.179 41.995 42.059 0.191 0.000 0.928 92 L HN 0.134 nan 8.230 nan 0.000 0.446 93 R N -1.321 119.142 120.500 -0.062 0.000 2.115 93 R HA -0.179 4.161 4.340 -0.000 0.000 0.226 93 R C 1.978 177.828 176.300 -0.750 0.000 1.100 93 R CA 1.459 57.328 56.100 -0.386 0.000 0.980 93 R CB -0.096 30.002 30.300 -0.337 0.000 0.875 93 R HN 0.263 nan 8.270 nan 0.000 0.445 94 Y N -0.564 119.570 120.300 -0.276 0.000 2.347 94 Y HA 0.181 4.731 4.550 0.000 0.000 0.294 94 Y C 2.286 178.089 175.900 -0.161 0.000 1.117 94 Y CA 0.844 58.833 58.100 -0.185 0.000 1.184 94 Y CB -0.206 38.283 38.460 0.049 0.000 1.047 94 Y HN 0.158 nan 8.280 nan 0.000 0.546 95 A N -0.575 122.223 122.820 -0.036 0.000 1.873 95 A HA -0.285 4.035 4.320 -0.000 0.000 0.218 95 A C 2.314 179.732 177.584 -0.276 0.000 1.193 95 A CA 2.524 54.425 52.037 -0.226 0.000 0.629 95 A CB -1.457 17.151 19.000 -0.654 0.000 0.826 95 A HN 0.392 nan 8.150 nan 0.000 0.447 96 T N -1.750 112.636 114.554 -0.281 0.000 2.737 96 T HA -0.198 4.152 4.350 -0.000 0.000 0.269 96 T C 1.659 176.283 174.700 -0.126 0.000 1.040 96 T CA 1.864 63.836 62.100 -0.214 0.000 1.142 96 T CB -0.446 68.304 68.868 -0.197 0.000 0.861 96 T HN 0.615 nan 8.240 nan 0.000 0.456 97 Y N 0.841 121.028 120.300 -0.188 0.000 2.109 97 Y HA -0.030 4.520 4.550 -0.000 0.000 0.285 97 Y C 2.998 178.740 175.900 -0.264 0.000 1.131 97 Y CA 0.368 58.353 58.100 -0.191 0.000 1.121 97 Y CB -0.558 37.789 38.460 -0.188 0.000 0.987 97 Y HN 0.268 nan 8.280 nan 0.000 0.495 98 A N 0.464 123.187 122.820 -0.161 0.000 1.940 98 A HA -0.318 4.002 4.320 -0.000 0.000 0.221 98 A C 2.274 179.254 177.584 -1.006 0.000 1.190 98 A CA 2.135 53.836 52.037 -0.560 0.000 0.647 98 A CB -0.834 17.781 19.000 -0.642 0.000 0.821 98 A HN 0.516 nan 8.150 nan 0.000 0.457 99 M N -0.479 118.652 119.600 -0.781 0.000 2.099 99 M HA -0.079 4.401 4.480 -0.000 0.000 0.262 99 M C 2.073 178.274 176.300 -0.164 0.000 1.067 99 M CA 1.741 56.773 55.300 -0.447 0.000 1.124 99 M CB -0.719 31.789 32.600 -0.154 0.000 1.353 99 M HN 0.462 nan 8.290 nan 0.000 0.410 100 L N 0.183 121.345 121.223 -0.102 0.000 2.046 100 L HA -0.167 4.173 4.340 -0.000 0.000 0.208 100 L C 2.587 179.487 176.870 0.051 0.000 1.077 100 L CA 1.296 56.132 54.840 -0.006 0.000 0.747 100 L CB -0.886 41.182 42.059 0.016 0.000 0.896 100 L HN 0.364 nan 8.230 nan 0.000 0.432 101 A N -0.368 122.432 122.820 -0.033 0.000 2.067 101 A HA 0.134 4.454 4.320 -0.000 0.000 0.217 101 A C 1.653 179.231 177.584 -0.011 0.000 1.156 101 A CA 0.798 52.815 52.037 -0.034 0.000 0.683 101 A CB -0.644 18.292 19.000 -0.107 0.000 0.808 101 A HN 0.515 nan 8.150 nan 0.000 0.455 102 G N -0.589 108.227 108.800 0.027 0.000 2.333 102 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.296 102 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.296 102 G C -0.329 174.623 174.900 0.087 0.000 1.059 102 G CA 0.563 45.760 45.100 0.162 0.000 1.050 102 G HN 0.780 nan 8.290 nan 0.000 0.508 103 D N -0.751 119.685 120.400 0.060 0.000 2.625 103 D HA 0.157 4.797 4.640 -0.000 0.000 0.203 103 D C -2.204 174.122 176.300 0.044 0.000 1.230 103 D CA -0.674 53.355 54.000 0.049 0.000 0.784 103 D CB 1.454 42.219 40.800 -0.058 0.000 1.936 103 D HN -0.034 nan 8.370 nan 0.000 0.522 104 P HA -0.082 nan 4.420 nan 0.000 0.239 104 P C 1.403 178.687 177.300 -0.027 0.000 1.184 104 P CA 0.327 63.377 63.100 -0.083 0.000 0.760 104 P CB 0.417 31.690 31.700 -0.711 0.000 0.884 105 S N 1.435 117.127 115.700 -0.014 0.000 2.393 105 S HA -0.244 4.226 4.470 -0.000 0.000 0.235 105 S C 1.832 176.463 174.600 0.053 0.000 1.061 105 S CA 2.424 60.632 58.200 0.014 0.000 1.129 105 S CB -0.863 62.329 63.200 -0.015 0.000 1.011 105 S HN 0.039 nan 8.310 nan 0.000 0.436 106 I N 1.982 122.592 120.570 0.065 0.000 2.163 106 I HA -0.133 4.037 4.170 -0.000 0.000 0.243 106 I C 2.348 178.565 176.117 0.165 0.000 1.085 106 I CA 1.231 62.614 61.300 0.139 0.000 1.347 106 I CB -1.258 36.881 38.000 0.231 0.000 1.044 106 I HN 0.296 nan 8.210 nan 0.000 0.408 107 L N 0.506 121.835 121.223 0.177 0.000 1.990 107 L HA -0.258 4.082 4.340 -0.000 0.000 0.213 107 L C 2.324 179.271 176.870 0.130 0.000 1.072 107 L CA 1.855 56.802 54.840 0.179 0.000 0.755 107 L CB -0.908 41.331 42.059 0.300 0.000 0.889 107 L HN 0.328 nan 8.230 nan 0.000 0.432 108 D N -0.931 119.575 120.400 0.177 0.000 2.264 108 D HA -0.155 4.485 4.640 -0.000 0.000 0.208 108 D C 2.006 178.335 176.300 0.048 0.000 0.966 108 D CA 0.902 54.974 54.000 0.120 0.000 0.864 108 D CB 0.290 41.186 40.800 0.159 0.000 0.933 108 D HN 0.333 nan 8.370 nan 0.000 0.499 109 E N 1.092 121.321 120.200 0.048 0.000 2.024 109 E HA 0.005 4.355 4.350 -0.000 0.000 0.190 109 E C 0.860 177.459 176.600 -0.002 0.000 0.974 109 E CA 0.841 57.256 56.400 0.025 0.000 0.810 109 E CB 0.186 29.909 29.700 0.038 0.000 0.775 109 E HN 0.040 nan 8.360 nan 0.000 0.453 110 R N -0.211 120.290 120.500 0.002 0.000 2.831 110 R HA 0.315 4.655 4.340 -0.000 0.000 0.337 110 R C 0.091 176.231 176.300 -0.267 0.000 1.200 110 R CA -0.025 56.038 56.100 -0.062 0.000 1.088 110 R CB 0.987 31.335 30.300 0.080 0.000 1.397 110 R HN 0.058 nan 8.270 nan 0.000 0.581 111 V N -0.879 118.904 119.914 -0.219 0.000 4.732 111 V HA -0.038 4.082 4.120 -0.000 0.000 0.145 111 V C 1.450 177.437 176.094 -0.178 0.000 1.249 111 V CA -0.140 61.987 62.300 -0.287 0.000 1.164 111 V CB -0.055 31.608 31.823 -0.268 0.000 1.415 111 V HN 0.148 nan 8.190 nan 0.000 0.617 112 L N 2.888 124.042 121.223 -0.116 0.000 2.362 112 L HA 0.001 4.341 4.340 -0.000 0.000 0.219 112 L C 0.846 177.648 176.870 -0.114 0.000 1.134 112 L CA 0.529 55.300 54.840 -0.116 0.000 0.807 112 L CB -0.660 41.342 42.059 -0.096 0.000 0.927 112 L HN 0.650 nan 8.230 nan 0.000 0.447 113 N N 1.625 120.267 118.700 -0.096 0.000 2.418 113 N HA -0.058 4.682 4.740 -0.000 0.000 0.277 113 N C 1.047 176.498 175.510 -0.098 0.000 1.317 113 N CA 0.980 53.982 53.050 -0.081 0.000 0.922 113 N CB 0.575 39.024 38.487 -0.063 0.000 1.194 113 N HN 0.259 nan 8.380 nan 0.000 0.485 114 G N 1.931 110.677 108.800 -0.090 0.000 2.175 114 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.265 114 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.265 114 G C 0.686 175.504 174.900 -0.135 0.000 0.979 114 G CA 0.473 45.518 45.100 -0.090 0.000 0.663 114 G HN 0.601 nan 8.290 nan 0.000 0.533 115 L N 0.030 121.137 121.223 -0.193 0.000 2.012 115 L HA -0.099 4.241 4.340 -0.000 0.000 0.210 115 L C 2.859 179.513 176.870 -0.361 0.000 1.073 115 L CA 2.764 57.396 54.840 -0.346 0.000 0.748 115 L CB -0.389 41.452 42.059 -0.363 0.000 0.891 115 L HN 0.473 nan 8.230 nan 0.000 0.431 116 K N -0.036 120.250 120.400 -0.190 0.000 2.074 116 K HA -0.258 4.062 4.320 -0.000 0.000 0.209 116 K C 1.749 178.346 176.600 -0.005 0.000 1.048 116 K CA 2.006 58.255 56.287 -0.063 0.000 0.926 116 K CB -0.058 32.420 32.500 -0.038 0.000 0.713 116 K HN 0.478 nan 8.250 nan 0.000 0.444 117 E N -0.229 119.950 120.200 -0.036 0.000 2.012 117 E HA -0.212 4.138 4.350 -0.000 0.000 0.197 117 E C 2.087 178.705 176.600 0.031 0.000 1.007 117 E CA 2.200 58.598 56.400 -0.004 0.000 0.816 117 E CB -0.481 29.206 29.700 -0.023 0.000 0.762 117 E HN 0.574 nan 8.360 nan 0.000 0.451 118 T N -0.545 114.015 114.554 0.010 0.000 2.653 118 T HA -0.279 4.071 4.350 -0.000 0.000 0.268 118 T C 1.918 176.732 174.700 0.189 0.000 1.035 118 T CA 1.529 63.667 62.100 0.062 0.000 1.154 118 T CB -1.008 67.874 68.868 0.023 0.000 0.862 118 T HN 0.283 nan 8.240 nan 0.000 0.441 119 Y N 2.377 122.680 120.300 0.005 0.000 2.049 119 Y HA -0.196 4.354 4.550 -0.000 0.000 0.277 119 Y C 3.068 178.973 175.900 0.008 0.000 1.143 119 Y CA 0.890 58.997 58.100 0.012 0.000 1.115 119 Y CB -0.376 38.095 38.460 0.018 0.000 0.975 119 Y HN 0.211 nan 8.280 nan 0.000 0.487 120 N N -0.143 118.664 118.700 0.178 0.000 2.192 120 N HA -0.196 4.544 4.740 -0.000 0.000 0.188 120 N C 1.912 177.462 175.510 0.066 0.000 1.013 120 N CA 1.478 54.581 53.050 0.089 0.000 0.863 120 N CB -0.594 37.929 38.487 0.060 0.000 0.990 120 N HN 0.219 nan 8.380 nan 0.000 0.430 121 S N 0.385 116.130 115.700 0.077 0.000 2.368 121 S HA 0.062 4.532 4.470 -0.000 0.000 0.224 121 S C 1.871 176.501 174.600 0.051 0.000 1.029 121 S CA 0.533 58.766 58.200 0.055 0.000 0.988 121 S CB -0.051 63.180 63.200 0.052 0.000 0.838 121 S HN 0.240 nan 8.310 nan 0.000 0.462 122 L N -0.119 121.145 121.223 0.068 0.000 2.307 122 L HA 0.295 4.635 4.340 -0.000 0.000 0.211 122 L C 1.927 178.809 176.870 0.020 0.000 1.099 122 L CA 0.653 55.521 54.840 0.047 0.000 0.816 122 L CB -0.179 41.918 42.059 0.062 0.000 0.952 122 L HN 0.625 nan 8.230 nan 0.000 0.455 123 G N -0.506 108.302 108.800 0.013 0.000 2.184 123 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.206 123 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.206 123 G C 0.256 175.121 174.900 -0.059 0.000 0.995 123 G CA -0.125 44.968 45.100 -0.011 0.000 0.651 123 G HN 0.014 nan 8.290 nan 0.000 0.511 124 V N 3.475 123.316 119.914 -0.122 0.000 2.539 124 V HA 0.246 4.366 4.120 -0.000 0.000 0.300 124 V C -0.911 175.039 176.094 -0.239 0.000 1.019 124 V CA 0.009 62.139 62.300 -0.282 0.000 1.160 124 V CB 0.582 31.987 31.823 -0.697 0.000 0.901 124 V HN 0.360 nan 8.190 nan 0.000 0.481 125 P HA 0.121 nan 4.420 nan 0.000 0.269 125 P C 0.678 177.921 177.300 -0.096 0.000 1.263 125 P CA -0.363 62.677 63.100 -0.099 0.000 0.813 125 P CB 0.819 32.478 31.700 -0.069 0.000 0.868 126 I N 3.827 124.373 120.570 -0.040 0.000 2.069 126 I HA -0.265 3.905 4.170 -0.000 0.000 0.237 126 I C 2.496 178.620 176.117 0.013 0.000 1.053 126 I CA 1.861 63.174 61.300 0.023 0.000 1.311 126 I CB -2.301 35.735 38.000 0.059 0.000 1.030 126 I HN 0.281 nan 8.210 nan 0.000 0.398 127 A N 0.709 123.530 122.820 0.002 0.000 1.971 127 A HA -0.181 4.139 4.320 -0.000 0.000 0.222 127 A C 2.498 180.079 177.584 -0.006 0.000 1.182 127 A CA 3.095 55.131 52.037 -0.002 0.000 0.649 127 A CB -1.388 17.608 19.000 -0.005 0.000 0.818 127 A HN 0.641 nan 8.150 nan 0.000 0.458 128 A N -1.077 121.735 122.820 -0.015 0.000 1.898 128 A HA -0.012 4.308 4.320 -0.000 0.000 0.214 128 A C 2.444 180.023 177.584 -0.007 0.000 1.183 128 A CA 2.290 54.317 52.037 -0.017 0.000 0.622 128 A CB -1.253 17.729 19.000 -0.030 0.000 0.824 128 A HN 0.832 nan 8.150 nan 0.000 0.444 129 T N -1.994 112.562 114.554 0.002 0.000 2.867 129 T HA -0.087 4.263 4.350 -0.000 0.000 0.268 129 T C 1.676 176.418 174.700 0.071 0.000 1.057 129 T CA 1.738 63.875 62.100 0.061 0.000 1.136 129 T CB -0.517 68.422 68.868 0.119 0.000 0.874 129 T HN 0.049 nan 8.240 nan 0.000 0.466 130 V N 1.351 121.285 119.914 0.032 0.000 2.379 130 V HA -0.115 4.005 4.120 -0.000 0.000 0.245 130 V C 2.902 178.989 176.094 -0.013 0.000 1.044 130 V CA 1.891 64.191 62.300 0.001 0.000 1.036 130 V CB -0.754 31.065 31.823 -0.007 0.000 0.664 130 V HN 0.539 nan 8.190 nan 0.000 0.453 131 Q N -0.363 119.431 119.800 -0.010 0.000 2.170 131 Q HA -0.140 4.200 4.340 -0.000 0.000 0.203 131 Q C 2.394 178.378 176.000 -0.026 0.000 0.976 131 Q CA 1.592 57.382 55.803 -0.021 0.000 0.858 131 Q CB -0.327 28.402 28.738 -0.015 0.000 0.907 131 Q HN 0.690 nan 8.270 nan 0.000 0.433 132 A N 1.313 124.128 122.820 -0.008 0.000 1.873 132 A HA -0.175 4.145 4.320 -0.000 0.000 0.215 132 A C 2.073 179.646 177.584 -0.019 0.000 1.186 132 A CA 1.461 53.495 52.037 -0.005 0.000 0.616 132 A CB -0.751 18.262 19.000 0.022 0.000 0.823 132 A HN 0.560 nan 8.150 nan 0.000 0.442 133 I N -2.529 118.040 120.570 -0.003 0.000 2.439 133 I HA -0.172 3.998 4.170 -0.000 0.000 0.251 133 I C 2.218 178.186 176.117 -0.248 0.000 1.139 133 I CA 2.157 63.418 61.300 -0.066 0.000 1.438 133 I CB -0.378 37.634 38.000 0.019 0.000 1.085 133 I HN 0.278 nan 8.210 nan 0.000 0.427 134 Q N 1.481 121.189 119.800 -0.153 0.000 2.181 134 Q HA -0.117 4.223 4.340 -0.000 0.000 0.205 134 Q C 2.242 178.130 176.000 -0.186 0.000 0.980 134 Q CA 2.290 57.997 55.803 -0.161 0.000 0.862 134 Q CB -0.284 28.405 28.738 -0.080 0.000 0.905 134 Q HN 0.738 nan 8.270 nan 0.000 0.429 135 A N -0.509 122.223 122.820 -0.146 0.000 2.014 135 A HA -0.105 4.215 4.320 -0.000 0.000 0.218 135 A C 1.869 179.356 177.584 -0.162 0.000 1.163 135 A CA 1.078 53.045 52.037 -0.116 0.000 0.652 135 A CB -0.348 18.613 19.000 -0.066 0.000 0.808 135 A HN 0.404 nan 8.150 nan 0.000 0.449 136 M N -1.052 118.387 119.600 -0.268 0.000 2.319 136 M HA -0.081 4.399 4.480 -0.000 0.000 0.265 136 M C 2.112 178.142 176.300 -0.450 0.000 1.068 136 M CA 1.254 56.367 55.300 -0.312 0.000 1.118 136 M CB -0.270 32.121 32.600 -0.348 0.000 1.395 136 M HN 0.333 nan 8.290 nan 0.000 0.435 137 K N 0.819 120.821 120.400 -0.664 0.000 2.002 137 K HA -0.175 4.145 4.320 -0.000 0.000 0.209 137 K C 1.777 178.310 176.600 -0.112 0.000 1.048 137 K CA 1.675 57.714 56.287 -0.412 0.000 0.930 137 K CB 0.018 32.342 32.500 -0.294 0.000 0.714 137 K HN 0.365 nan 8.250 nan 0.000 0.438 138 E N 0.004 120.140 120.200 -0.107 0.000 2.012 138 E HA -0.205 4.145 4.350 -0.000 0.000 0.197 138 E C 1.982 178.571 176.600 -0.019 0.000 1.007 138 E CA 1.665 58.039 56.400 -0.042 0.000 0.816 138 E CB -0.224 29.451 29.700 -0.043 0.000 0.762 138 E HN 0.026 nan 8.360 nan 0.000 0.451 139 V N 1.098 120.994 119.914 -0.031 0.000 2.380 139 V HA -0.298 3.822 4.120 -0.000 0.000 0.251 139 V C 2.505 178.616 176.094 0.028 0.000 1.063 139 V CA 2.239 64.538 62.300 -0.001 0.000 1.055 139 V CB -0.795 31.026 31.823 -0.004 0.000 0.657 139 V HN 0.441 nan 8.190 nan 0.000 0.455 140 T N -0.465 114.117 114.554 0.047 0.000 2.851 140 T HA -0.041 4.309 4.350 -0.000 0.000 0.262 140 T C 1.893 176.653 174.700 0.100 0.000 1.043 140 T CA 1.338 63.505 62.100 0.112 0.000 1.140 140 T CB -0.233 68.785 68.868 0.250 0.000 0.872 140 T HN 0.523 nan 8.240 nan 0.000 0.446 141 A N 1.082 123.955 122.820 0.088 0.000 2.131 141 A HA -0.047 4.273 4.320 -0.000 0.000 0.220 141 A C 2.549 180.164 177.584 0.052 0.000 1.158 141 A CA 2.213 54.295 52.037 0.075 0.000 0.665 141 A CB -0.876 18.161 19.000 0.062 0.000 0.795 141 A HN 0.709 nan 8.150 nan 0.000 0.460 142 S N -0.932 114.794 115.700 0.042 0.000 2.446 142 S HA 0.057 4.527 4.470 -0.000 0.000 0.225 142 S C 1.434 176.054 174.600 0.033 0.000 1.016 142 S CA 1.178 59.397 58.200 0.032 0.000 0.943 142 S CB -0.315 62.900 63.200 0.025 0.000 0.786 142 S HN 0.339 nan 8.310 nan 0.000 0.508 143 L N 1.336 122.584 121.223 0.040 0.000 2.470 143 L HA 0.336 4.676 4.340 -0.000 0.000 0.219 143 L C 2.329 179.222 176.870 0.038 0.000 1.071 143 L CA 0.351 55.213 54.840 0.037 0.000 0.850 143 L CB -0.136 41.945 42.059 0.037 0.000 1.040 143 L HN 0.347 nan 8.230 nan 0.000 0.475 144 V N -3.004 116.939 119.914 0.048 0.000 3.174 144 V HA 0.704 4.824 4.120 -0.000 0.000 0.254 144 V C 1.014 177.132 176.094 0.040 0.000 1.120 144 V CA 0.263 62.590 62.300 0.045 0.000 1.114 144 V CB -0.780 31.078 31.823 0.057 0.000 0.756 144 V HN 0.409 nan 8.190 nan 0.000 0.467 145 G N -0.851 107.974 108.800 0.042 0.000 2.423 145 G HA2 0.350 4.310 3.960 -0.000 0.000 0.684 145 G HA3 0.350 4.310 3.960 -0.000 0.000 0.684 145 G C 0.328 175.253 174.900 0.041 0.000 1.309 145 G CA -0.330 44.792 45.100 0.036 0.000 0.950 145 G HN 0.960 nan 8.290 nan 0.000 0.587 146 A N -0.652 122.188 122.820 0.034 0.000 1.898 146 A HA 0.205 4.525 4.320 -0.000 0.000 0.214 146 A C 1.895 179.502 177.584 0.038 0.000 1.183 146 A CA 2.464 54.522 52.037 0.035 0.000 0.622 146 A CB -0.525 18.491 19.000 0.027 0.000 0.824 146 A HN 0.762 nan 8.150 nan 0.000 0.444 147 D N 0.093 120.512 120.400 0.032 0.000 2.092 147 D HA -0.079 4.561 4.640 -0.000 0.000 0.193 147 D C 2.148 178.473 176.300 0.041 0.000 0.994 147 D CA 1.992 56.011 54.000 0.032 0.000 0.828 147 D CB -0.158 40.657 40.800 0.024 0.000 0.963 147 D HN 0.407 nan 8.370 nan 0.000 0.450 148 A N -0.145 122.702 122.820 0.045 0.000 2.016 148 A HA 0.160 4.480 4.320 -0.000 0.000 0.217 148 A C 2.244 179.876 177.584 0.079 0.000 1.162 148 A CA 1.488 53.559 52.037 0.057 0.000 0.662 148 A CB -0.749 18.279 19.000 0.047 0.000 0.812 148 A HN 0.300 nan 8.150 nan 0.000 0.450 149 G N 0.143 108.990 108.800 0.079 0.000 2.408 149 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.217 149 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.217 149 G C 1.026 175.992 174.900 0.109 0.000 1.150 149 G CA 0.611 45.774 45.100 0.104 0.000 0.776 149 G HN 0.533 nan 8.290 nan 0.000 0.542 162 M N 0.685 120.382 119.600 0.162 0.000 2.200 162 M HA 0.053 4.533 4.480 -0.000 0.000 0.265 162 M C 2.089 178.529 176.300 0.232 0.000 1.066 162 M CA 1.715 57.109 55.300 0.157 0.000 1.127 162 M CB -1.195 31.496 32.600 0.151 0.000 1.379 162 M HN 0.178 nan 8.290 nan 0.000 0.420 163 G N 1.926 110.877 108.800 0.251 0.000 2.545 163 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.217 163 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.217 163 G C 1.484 176.493 174.900 0.182 0.000 1.218 163 G CA 1.383 46.640 45.100 0.262 0.000 0.787 163 G HN 0.590 nan 8.290 nan 0.000 0.571 164 I N -2.174 118.417 120.570 0.034 0.000 2.145 164 I HA -0.291 3.879 4.170 -0.000 0.000 0.244 164 I C 2.555 178.606 176.117 -0.110 0.000 1.075 164 I CA 1.885 63.127 61.300 -0.097 0.000 1.332 164 I CB -0.804 37.025 38.000 -0.285 0.000 1.033 164 I HN 0.205 nan 8.210 nan 0.000 0.410 165 Y N 0.017 120.345 120.300 0.046 0.000 2.373 165 Y HA -0.035 4.515 4.550 0.000 0.000 0.293 165 Y C 2.381 178.336 175.900 0.091 0.000 1.129 165 Y CA 1.356 59.470 58.100 0.024 0.000 1.226 165 Y CB -0.506 37.903 38.460 -0.085 0.000 1.000 165 Y HN 0.039 nan 8.280 nan 0.000 0.549 166 F N 0.591 120.656 119.950 0.192 0.000 2.113 166 F HA -0.245 4.282 4.527 -0.000 0.000 0.297 166 F C 1.911 177.754 175.800 0.073 0.000 1.103 166 F CA 1.005 59.076 58.000 0.119 0.000 1.248 166 F CB -0.031 39.021 39.000 0.086 0.000 0.999 166 F HN 0.049 nan 8.300 nan 0.000 0.475 167 D N -1.193 119.369 120.400 0.270 0.000 2.310 167 D HA -0.180 4.460 4.640 -0.000 0.000 0.212 167 D C 1.627 178.005 176.300 0.130 0.000 0.965 167 D CA 0.801 54.888 54.000 0.145 0.000 0.879 167 D CB -0.282 40.575 40.800 0.095 0.000 0.921 167 D HN 0.318 nan 8.370 nan 0.000 0.510 168 Y N 1.194 121.517 120.300 0.038 0.000 2.184 168 Y HA -0.037 4.513 4.550 -0.000 0.000 0.290 168 Y C 2.211 178.116 175.900 0.007 0.000 1.129 168 Y CA 0.896 59.006 58.100 0.017 0.000 1.144 168 Y CB -0.196 38.289 38.460 0.041 0.000 0.995 168 Y HN -0.131 nan 8.280 nan 0.000 0.513 169 I N -1.357 119.288 120.570 0.125 0.000 2.361 169 I HA -0.387 3.783 4.170 -0.000 0.000 0.251 169 I C 2.347 178.376 176.117 -0.146 0.000 1.133 169 I CA 0.995 62.269 61.300 -0.044 0.000 1.413 169 I CB -0.513 37.445 38.000 -0.071 0.000 1.073 169 I HN 0.345 nan 8.210 nan 0.000 0.424 170 C N -0.187 119.064 119.300 -0.081 0.000 2.508 170 C HA -0.111 4.349 4.460 -0.000 0.000 0.280 170 C C 3.125 178.051 174.990 -0.106 0.000 1.262 170 C CA 1.081 60.047 59.018 -0.086 0.000 1.706 170 C CB -0.705 27.013 27.740 -0.036 0.000 2.078 170 C HN 0.436 nan 8.230 nan 0.000 0.480 171 S N 0.260 115.885 115.700 -0.125 0.000 2.465 171 S HA -0.073 4.397 4.470 -0.000 0.000 0.241 171 S C 1.445 175.927 174.600 -0.196 0.000 1.000 171 S CA 1.141 59.251 58.200 -0.149 0.000 0.964 171 S CB -0.407 62.693 63.200 -0.167 0.000 0.763 171 S HN 0.784 nan 8.310 nan 0.000 0.512 172 G N 0.239 108.892 108.800 -0.245 0.000 3.530 172 G HA2 0.445 4.405 3.960 -0.000 0.000 0.269 172 G HA3 0.445 4.405 3.960 -0.000 0.000 0.269 172 G C 0.300 175.111 174.900 -0.147 0.000 1.314 172 G CA -0.132 44.830 45.100 -0.230 0.000 1.441 172 G HN 0.462 nan 8.290 nan 0.000 0.595 173 L N -0.219 120.942 121.223 -0.103 0.000 3.635 173 L HA 0.245 4.585 4.340 -0.000 0.000 0.338 173 L C -0.032 176.822 176.870 -0.026 0.000 1.275 173 L CA -0.066 54.745 54.840 -0.049 0.000 1.092 173 L CB 0.438 42.490 42.059 -0.012 0.000 1.465 173 L HN 0.205 nan 8.230 nan 0.000 0.625 174 S N 0.000 115.671 115.700 -0.048 0.000 2.498 174 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 174 S CA 0.000 58.179 58.200 -0.034 0.000 1.107 174 S CB 0.000 63.181 63.200 -0.032 0.000 0.593 174 S HN 0.000 nan 8.310 nan 0.000 0.517