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 2c7k_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKTPLTEAIA AADLRGSYLS NTELQAVFGR FNRARAGLEA ARAFANNGKK DATA SEQUENCE WAEAAANHVY QKFPYTTQMQ GPQYASTPEG KAKCVRDIDH YLRTISYCCV DATA SEQUENCE VGGTGPLDDY VVAGLKEFNS ALGLSPSWYI AALEFVRDNH GLTGDVAGEA DATA SEQUENCE NTYINYAINA LS 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 0.000 176.264 176.300 -0.060 0.000 1.140 1 M CA 0.000 55.270 55.300 -0.050 0.000 0.988 1 M CB 0.000 32.550 32.600 -0.084 0.000 1.302 2 K N 1.607 121.956 120.400 -0.084 0.000 2.307 2 K HA 0.652 4.972 4.320 -0.000 0.000 0.263 2 K C -1.575 174.963 176.600 -0.104 0.000 0.973 2 K CA 0.057 56.296 56.287 -0.080 0.000 0.846 2 K CB 1.652 34.109 32.500 -0.071 0.000 1.100 2 K HN 0.660 nan 8.250 nan 0.000 0.438 3 T N 2.962 117.463 114.554 -0.088 0.000 3.047 3 T HA 0.302 4.652 4.350 -0.000 0.000 0.340 3 T C -2.298 172.350 174.700 -0.087 0.000 1.421 3 T CA -1.483 60.557 62.100 -0.101 0.000 1.090 3 T CB 1.375 70.178 68.868 -0.108 0.000 1.292 3 T HN 0.364 nan 8.240 nan 0.000 0.480 4 P HA -0.098 nan 4.420 nan 0.000 0.218 4 P C 1.490 178.736 177.300 -0.091 0.000 1.146 4 P CA 0.938 63.982 63.100 -0.093 0.000 0.820 4 P CB 0.147 31.777 31.700 -0.117 0.000 0.778 5 L N -0.662 120.496 121.223 -0.109 0.000 2.049 5 L HA -0.029 4.310 4.340 -0.000 0.000 0.203 5 L C 2.744 179.593 176.870 -0.035 0.000 1.074 5 L CA 2.035 56.830 54.840 -0.076 0.000 0.749 5 L CB -2.013 39.998 42.059 -0.080 0.000 0.907 5 L HN -0.067 nan 8.230 nan 0.000 0.439 6 T N -1.138 113.391 114.554 -0.041 0.000 2.867 6 T HA -0.197 4.152 4.350 -0.000 0.000 0.268 6 T C 1.822 176.507 174.700 -0.025 0.000 1.057 6 T CA 1.336 63.419 62.100 -0.029 0.000 1.136 6 T CB -0.016 68.830 68.868 -0.037 0.000 0.874 6 T HN 0.355 nan 8.240 nan 0.000 0.466 7 E N 0.681 120.861 120.200 -0.033 0.000 2.046 7 E HA -0.049 4.300 4.350 -0.000 0.000 0.190 7 E C 2.400 178.990 176.600 -0.016 0.000 0.982 7 E CA 0.863 57.247 56.400 -0.026 0.000 0.800 7 E CB -0.172 29.508 29.700 -0.033 0.000 0.756 7 E HN 0.442 nan 8.360 nan 0.000 0.449 8 A N 0.817 123.628 122.820 -0.015 0.000 2.019 8 A HA -0.136 4.184 4.320 -0.000 0.000 0.219 8 A C 2.067 179.656 177.584 0.008 0.000 1.164 8 A CA 0.940 52.976 52.037 -0.001 0.000 0.644 8 A CB -0.487 18.515 19.000 0.003 0.000 0.805 8 A HN 0.320 nan 8.150 nan 0.000 0.449 9 I N -0.731 119.842 120.570 0.005 0.000 2.286 9 I HA -0.197 3.972 4.170 -0.000 0.000 0.245 9 I C 2.956 179.071 176.117 -0.003 0.000 1.104 9 I CA 0.878 62.184 61.300 0.008 0.000 1.397 9 I CB -0.306 37.699 38.000 0.009 0.000 1.072 9 I HN 0.353 nan 8.210 nan 0.000 0.417 10 A N 0.830 123.646 122.820 -0.007 0.000 1.877 10 A HA -0.143 4.177 4.320 -0.000 0.000 0.216 10 A C 2.414 179.992 177.584 -0.010 0.000 1.186 10 A CA 1.758 53.789 52.037 -0.011 0.000 0.620 10 A CB -0.804 18.189 19.000 -0.011 0.000 0.822 10 A HN 0.416 nan 8.150 nan 0.000 0.443 11 A N -1.023 121.794 122.820 -0.006 0.000 2.216 11 A HA 0.362 4.682 4.320 -0.000 0.000 0.214 11 A C 2.030 179.612 177.584 -0.002 0.000 1.160 11 A CA 1.584 53.619 52.037 -0.003 0.000 0.725 11 A CB -0.518 18.482 19.000 -0.000 0.000 0.784 11 A HN 0.950 nan 8.150 nan 0.000 0.472 12 A N -0.881 121.937 122.820 -0.004 0.000 2.035 12 A HA 0.145 4.465 4.320 -0.000 0.000 0.208 12 A C 1.709 179.275 177.584 -0.030 0.000 1.206 12 A CA 1.094 53.128 52.037 -0.006 0.000 0.773 12 A CB -0.101 18.906 19.000 0.010 0.000 0.878 12 A HN 0.369 nan 8.150 nan 0.000 0.469 13 D N 0.313 120.693 120.400 -0.032 0.000 2.183 13 D HA -0.064 4.576 4.640 -0.000 0.000 0.203 13 D C 1.777 178.054 176.300 -0.038 0.000 0.969 13 D CA 0.884 54.857 54.000 -0.046 0.000 0.842 13 D CB -0.118 40.660 40.800 -0.036 0.000 0.957 13 D HN 0.407 nan 8.370 nan 0.000 0.484 14 L N -0.112 121.096 121.223 -0.026 0.000 2.093 14 L HA -0.035 4.305 4.340 -0.000 0.000 0.208 14 L C 2.349 179.207 176.870 -0.021 0.000 1.085 14 L CA 0.885 55.713 54.840 -0.020 0.000 0.755 14 L CB -0.309 41.743 42.059 -0.013 0.000 0.904 14 L HN 0.006 nan 8.230 nan 0.000 0.435 15 R N 0.331 120.818 120.500 -0.021 0.000 2.307 15 R HA 0.082 4.422 4.340 -0.000 0.000 0.199 15 R C 1.124 177.406 176.300 -0.031 0.000 1.000 15 R CA 0.606 56.695 56.100 -0.018 0.000 1.023 15 R CB -0.157 30.137 30.300 -0.009 0.000 0.908 15 R HN 0.433 nan 8.270 nan 0.000 0.473 16 G N 1.899 110.670 108.800 -0.048 0.000 2.272 16 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.280 16 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.280 16 G C -0.023 174.816 174.900 -0.102 0.000 1.067 16 G CA 0.566 45.623 45.100 -0.071 0.000 0.902 16 G HN 0.510 nan 8.290 nan 0.000 0.500 17 S N -1.929 113.699 115.700 -0.120 0.000 2.752 17 S HA 0.810 5.279 4.470 -0.000 0.000 0.284 17 S C -0.091 174.398 174.600 -0.186 0.000 1.189 17 S CA -1.075 57.034 58.200 -0.151 0.000 0.835 17 S CB 1.508 64.699 63.200 -0.014 0.000 1.192 17 S HN 0.479 nan 8.310 nan 0.000 0.506 18 Y N 0.038 120.339 120.300 0.002 0.000 2.314 18 Y HA 0.557 5.106 4.550 -0.001 0.000 0.359 18 Y C 0.502 176.405 175.900 0.005 0.000 1.360 18 Y CA -0.789 57.313 58.100 0.004 0.000 1.697 18 Y CB 0.084 38.546 38.460 0.003 0.000 1.630 18 Y HN 0.459 nan 8.280 nan 0.000 0.583 19 L N 0.996 122.343 121.223 0.207 0.000 2.380 19 L HA 0.204 4.543 4.340 -0.000 0.000 0.273 19 L C 0.320 177.240 176.870 0.084 0.000 1.138 19 L CA 0.103 55.009 54.840 0.109 0.000 0.832 19 L CB 0.597 42.710 42.059 0.091 0.000 1.124 19 L HN 0.670 nan 8.230 nan 0.000 0.454 20 S N 1.173 116.908 115.700 0.058 0.000 2.645 20 S HA 0.238 4.707 4.470 -0.000 0.000 0.266 20 S C 0.829 175.446 174.600 0.028 0.000 1.258 20 S CA -0.552 57.672 58.200 0.040 0.000 0.990 20 S CB 0.435 63.654 63.200 0.032 0.000 0.967 20 S HN 0.639 nan 8.310 nan 0.000 0.556 21 N N 0.283 118.993 118.700 0.016 0.000 2.289 21 N HA -0.075 4.665 4.740 -0.000 0.000 0.184 21 N C 1.257 176.777 175.510 0.016 0.000 1.016 21 N CA 1.381 54.435 53.050 0.006 0.000 0.872 21 N CB -0.342 38.143 38.487 -0.003 0.000 0.973 21 N HN 0.665 nan 8.380 nan 0.000 0.433 22 T N 0.289 114.855 114.554 0.020 0.000 2.951 22 T HA -0.024 4.326 4.350 -0.000 0.000 0.268 22 T C 1.408 176.126 174.700 0.030 0.000 1.073 22 T CA 0.932 63.046 62.100 0.023 0.000 1.134 22 T CB -0.011 68.868 68.868 0.019 0.000 0.884 22 T HN 0.324 nan 8.240 nan 0.000 0.479 23 E N 0.374 120.593 120.200 0.032 0.000 2.166 23 E HA 0.141 4.491 4.350 -0.000 0.000 0.192 23 E C 1.972 178.603 176.600 0.053 0.000 0.967 23 E CA 0.058 56.480 56.400 0.036 0.000 0.840 23 E CB -0.116 29.605 29.700 0.034 0.000 0.795 23 E HN 0.183 nan 8.360 nan 0.000 0.470 24 L N 1.451 122.706 121.223 0.053 0.000 2.079 24 L HA -0.239 4.100 4.340 -0.000 0.000 0.210 24 L C 2.064 179.004 176.870 0.116 0.000 1.081 24 L CA 1.680 56.561 54.840 0.068 0.000 0.752 24 L CB -0.096 41.975 42.059 0.021 0.000 0.896 24 L HN 0.040 nan 8.230 nan 0.000 0.433 25 Q N -0.480 119.380 119.800 0.101 0.000 2.123 25 Q HA -0.030 4.310 4.340 -0.000 0.000 0.199 25 Q C 2.343 178.438 176.000 0.158 0.000 0.966 25 Q CA 1.470 57.371 55.803 0.164 0.000 0.845 25 Q CB -0.524 28.279 28.738 0.108 0.000 0.907 25 Q HN 0.681 nan 8.270 nan 0.000 0.439 26 A N 0.280 123.151 122.820 0.086 0.000 1.930 26 A HA -0.093 4.226 4.320 -0.000 0.000 0.217 26 A C 2.335 179.927 177.584 0.013 0.000 1.175 26 A CA 1.400 53.461 52.037 0.039 0.000 0.627 26 A CB -0.358 18.652 19.000 0.016 0.000 0.815 26 A HN 0.206 nan 8.150 nan 0.000 0.443 27 V N -1.651 118.291 119.914 0.047 0.000 2.535 27 V HA -0.107 4.013 4.120 -0.000 0.000 0.246 27 V C 2.190 178.329 176.094 0.075 0.000 1.045 27 V CA 1.519 63.814 62.300 -0.007 0.000 1.058 27 V CB -0.892 30.969 31.823 0.063 0.000 0.689 27 V HN 0.595 nan 8.190 nan 0.000 0.461 28 F N 2.562 122.558 119.950 0.077 0.000 2.186 28 F HA 0.046 4.573 4.527 -0.000 0.000 0.299 28 F C 2.075 177.951 175.800 0.126 0.000 1.090 28 F CA 1.433 59.537 58.000 0.173 0.000 1.307 28 F CB -0.613 38.454 39.000 0.111 0.000 1.019 28 F HN 0.152 nan 8.300 nan 0.000 0.489 29 G N 0.056 108.860 108.800 0.007 0.000 2.813 29 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.209 29 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.209 29 G C 1.803 176.625 174.900 -0.130 0.000 1.150 29 G CA 0.082 45.117 45.100 -0.107 0.000 0.785 29 G HN 0.172 nan 8.290 nan 0.000 0.535 30 R N 0.494 120.886 120.500 -0.181 0.000 2.057 30 R HA 0.053 4.393 4.340 -0.000 0.000 0.229 30 R C 2.017 178.163 176.300 -0.258 0.000 1.136 30 R CA 0.819 56.755 56.100 -0.272 0.000 0.952 30 R CB -0.809 29.220 30.300 -0.451 0.000 0.848 30 R HN 0.403 nan 8.270 nan 0.000 0.430 31 F N 1.339 121.229 119.950 -0.101 0.000 2.333 31 F HA -0.089 4.437 4.527 -0.001 0.000 0.300 31 F C 2.060 177.776 175.800 -0.140 0.000 1.083 31 F CA 1.066 59.001 58.000 -0.108 0.000 1.395 31 F CB -0.232 38.703 39.000 -0.107 0.000 1.056 31 F HN 0.233 nan 8.300 nan 0.000 0.529 32 N N 0.092 118.766 118.700 -0.043 0.000 2.270 32 N HA -0.101 4.638 4.740 -0.000 0.000 0.181 32 N C 1.433 176.916 175.510 -0.045 0.000 1.016 32 N CA 0.545 53.543 53.050 -0.087 0.000 0.870 32 N CB -0.074 38.316 38.487 -0.161 0.000 0.979 32 N HN 0.166 nan 8.380 nan 0.000 0.431 33 R N 0.404 120.877 120.500 -0.045 0.000 2.334 33 R HA 0.272 4.611 4.340 -0.000 0.000 0.216 33 R C 1.685 177.977 176.300 -0.013 0.000 0.905 33 R CA -0.010 56.073 56.100 -0.028 0.000 1.064 33 R CB 0.015 30.294 30.300 -0.035 0.000 1.046 33 R HN 0.116 nan 8.270 nan 0.000 0.508 34 A N 0.886 123.704 122.820 -0.004 0.000 1.940 34 A HA -0.208 4.112 4.320 -0.000 0.000 0.219 34 A C 2.084 179.682 177.584 0.023 0.000 1.176 34 A CA 1.580 53.626 52.037 0.015 0.000 0.631 34 A CB -0.358 18.686 19.000 0.073 0.000 0.814 34 A HN 0.270 nan 8.150 nan 0.000 0.446 35 R N -0.398 120.116 120.500 0.024 0.000 2.096 35 R HA -0.072 4.268 4.340 -0.000 0.000 0.235 35 R C 2.172 178.483 176.300 0.018 0.000 1.127 35 R CA 1.431 57.544 56.100 0.021 0.000 0.968 35 R CB -0.370 29.940 30.300 0.017 0.000 0.861 35 R HN 0.435 nan 8.270 nan 0.000 0.440 36 A N -0.077 122.752 122.820 0.015 0.000 1.929 36 A HA 0.016 4.336 4.320 -0.000 0.000 0.216 36 A C 2.296 179.893 177.584 0.021 0.000 1.176 36 A CA 1.381 53.429 52.037 0.019 0.000 0.628 36 A CB -0.978 18.030 19.000 0.015 0.000 0.816 36 A HN 0.556 nan 8.150 nan 0.000 0.444 37 G N -0.031 108.779 108.800 0.016 0.000 2.402 37 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.216 37 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.216 37 G C 1.531 176.425 174.900 -0.011 0.000 1.162 37 G CA 1.000 46.105 45.100 0.008 0.000 0.777 37 G HN 0.422 nan 8.290 nan 0.000 0.539 38 L N 0.255 121.479 121.223 0.000 0.000 2.093 38 L HA -0.017 4.323 4.340 -0.000 0.000 0.208 38 L C 2.806 179.685 176.870 0.015 0.000 1.085 38 L CA 0.865 55.708 54.840 0.004 0.000 0.755 38 L CB -0.329 41.739 42.059 0.015 0.000 0.904 38 L HN 0.131 nan 8.230 nan 0.000 0.435 39 E N 0.355 120.570 120.200 0.025 0.000 2.204 39 E HA -0.124 4.226 4.350 -0.000 0.000 0.194 39 E C 2.218 178.855 176.600 0.061 0.000 0.989 39 E CA 1.155 57.580 56.400 0.041 0.000 0.824 39 E CB -0.055 29.669 29.700 0.041 0.000 0.756 39 E HN 0.458 nan 8.360 nan 0.000 0.477 40 A N 1.257 124.102 122.820 0.042 0.000 1.898 40 A HA 0.072 4.392 4.320 -0.000 0.000 0.214 40 A C 2.343 179.937 177.584 0.018 0.000 1.183 40 A CA 1.449 53.519 52.037 0.055 0.000 0.622 40 A CB -0.350 18.649 19.000 -0.001 0.000 0.824 40 A HN 0.235 nan 8.150 nan 0.000 0.444 41 A N -0.421 122.358 122.820 -0.068 0.000 2.119 41 A HA -0.054 4.266 4.320 -0.000 0.000 0.217 41 A C 2.133 179.741 177.584 0.040 0.000 1.153 41 A CA 1.397 53.374 52.037 -0.101 0.000 0.692 41 A CB -0.428 18.524 19.000 -0.080 0.000 0.799 41 A HN 0.562 nan 8.150 nan 0.000 0.458 42 R N -0.492 120.049 120.500 0.068 0.000 2.119 42 R HA 0.081 4.421 4.340 -0.000 0.000 0.222 42 R C 2.131 178.495 176.300 0.107 0.000 1.088 42 R CA 1.165 57.310 56.100 0.075 0.000 0.984 42 R CB -0.305 30.029 30.300 0.056 0.000 0.884 42 R HN 0.370 nan 8.270 nan 0.000 0.447 43 A N 0.387 123.318 122.820 0.185 0.000 1.898 43 A HA -0.078 4.242 4.320 -0.000 0.000 0.216 43 A C 1.909 179.578 177.584 0.143 0.000 1.181 43 A CA 0.985 53.144 52.037 0.204 0.000 0.620 43 A CB -0.682 18.518 19.000 0.333 0.000 0.819 43 A HN 0.408 nan 8.150 nan 0.000 0.442 44 F N 0.074 120.005 119.950 -0.032 0.000 2.186 44 F HA -0.088 4.439 4.527 0.000 0.000 0.299 44 F C 2.815 178.521 175.800 -0.157 0.000 1.090 44 F CA 0.463 58.400 58.000 -0.105 0.000 1.307 44 F CB -0.131 38.895 39.000 0.043 0.000 1.019 44 F HN 0.291 nan 8.300 nan 0.000 0.489 45 A N 0.758 123.647 122.820 0.115 0.000 1.892 45 A HA -0.249 4.070 4.320 -0.000 0.000 0.218 45 A C 1.671 179.233 177.584 -0.036 0.000 1.188 45 A CA 2.370 54.431 52.037 0.039 0.000 0.631 45 A CB -1.070 17.958 19.000 0.048 0.000 0.822 45 A HN 0.453 nan 8.150 nan 0.000 0.447 46 N N 0.102 118.758 118.700 -0.073 0.000 2.187 46 N HA -0.027 4.713 4.740 -0.000 0.000 0.191 46 N C 0.251 175.621 175.510 -0.234 0.000 1.057 46 N CA 0.916 53.897 53.050 -0.116 0.000 0.913 46 N CB -0.195 38.239 38.487 -0.088 0.000 1.089 46 N HN 0.335 nan 8.380 nan 0.000 0.472 47 N N 0.771 119.246 118.700 -0.375 0.000 3.243 47 N HA 0.063 4.802 4.740 -0.000 0.000 0.310 47 N C 0.162 174.944 175.510 -1.214 0.000 1.313 47 N CA -0.075 52.600 53.050 -0.625 0.000 1.204 47 N CB 0.563 38.723 38.487 -0.544 0.000 1.483 47 N HN 0.387 nan 8.380 nan 0.000 0.553 48 G N 0.206 108.570 108.800 -0.728 0.000 2.724 48 G HA2 -0.075 3.884 3.960 -0.000 0.000 0.205 48 G HA3 -0.075 3.884 3.960 -0.000 0.000 0.205 48 G C 1.623 176.370 174.900 -0.253 0.000 1.112 48 G CA 0.071 44.806 45.100 -0.608 0.000 0.793 48 G HN 0.134 nan 8.290 nan 0.000 0.526 49 K N 0.765 121.057 120.400 -0.179 0.000 2.288 49 K HA 0.157 4.477 4.320 -0.000 0.000 0.201 49 K C 2.174 178.742 176.600 -0.054 0.000 1.048 49 K CA 0.710 56.960 56.287 -0.061 0.000 0.956 49 K CB 0.005 32.479 32.500 -0.042 0.000 0.746 49 K HN 0.270 nan 8.250 nan 0.000 0.461 50 K N -0.858 119.455 120.400 -0.145 0.000 2.103 50 K HA -0.116 4.204 4.320 -0.000 0.000 0.204 50 K C 1.187 177.843 176.600 0.094 0.000 1.052 50 K CA 1.063 57.308 56.287 -0.069 0.000 0.945 50 K CB -0.029 32.386 32.500 -0.142 0.000 0.722 50 K HN 0.145 nan 8.250 nan 0.000 0.443 51 W N 0.792 122.103 121.300 0.018 0.000 2.465 51 W HA 0.020 4.679 4.660 -0.001 0.000 0.268 51 W C 2.092 178.643 176.519 0.054 0.000 1.242 51 W CA 0.601 57.983 57.345 0.062 0.000 1.248 51 W CB -0.856 28.606 29.460 0.003 0.000 1.118 51 W HN 0.219 nan 8.180 nan 0.000 0.587 52 A N 0.778 123.727 122.820 0.215 0.000 1.858 52 A HA -0.197 4.123 4.320 -0.000 0.000 0.216 52 A C 1.865 179.469 177.584 0.033 0.000 1.190 52 A CA 1.947 54.055 52.037 0.118 0.000 0.617 52 A CB -0.632 18.421 19.000 0.087 0.000 0.827 52 A HN 0.207 nan 8.150 nan 0.000 0.443 53 E N 0.027 120.243 120.200 0.028 0.000 2.152 53 E HA 0.069 4.418 4.350 -0.000 0.000 0.192 53 E C 2.157 178.714 176.600 -0.072 0.000 0.983 53 E CA 1.103 57.489 56.400 -0.023 0.000 0.818 53 E CB -0.383 29.319 29.700 0.004 0.000 0.758 53 E HN 0.576 nan 8.360 nan 0.000 0.467 54 A N 0.998 123.817 122.820 -0.001 0.000 1.898 54 A HA -0.047 4.272 4.320 -0.000 0.000 0.216 54 A C 2.332 179.600 177.584 -0.526 0.000 1.181 54 A CA 1.733 53.732 52.037 -0.063 0.000 0.620 54 A CB -0.710 18.468 19.000 0.298 0.000 0.819 54 A HN 0.288 nan 8.150 nan 0.000 0.442 55 A N -0.476 122.115 122.820 -0.382 0.000 2.016 55 A HA 0.333 4.653 4.320 -0.000 0.000 0.217 55 A C 2.383 179.704 177.584 -0.438 0.000 1.162 55 A CA 1.524 53.237 52.037 -0.539 0.000 0.662 55 A CB -0.739 18.218 19.000 -0.071 0.000 0.812 55 A HN 0.950 nan 8.150 nan 0.000 0.450 56 A N 0.416 123.008 122.820 -0.379 0.000 1.969 56 A HA -0.172 4.147 4.320 -0.000 0.000 0.218 56 A C 1.883 178.913 177.584 -0.923 0.000 1.169 56 A CA 1.553 53.256 52.037 -0.556 0.000 0.635 56 A CB -0.670 18.112 19.000 -0.363 0.000 0.810 56 A HN 0.708 nan 8.150 nan 0.000 0.445 57 N N -1.861 116.496 118.700 -0.572 0.000 2.250 57 N HA -0.134 4.606 4.740 -0.000 0.000 0.181 57 N C 1.785 177.074 175.510 -0.368 0.000 1.017 57 N CA 1.046 53.849 53.050 -0.411 0.000 0.866 57 N CB -0.240 38.128 38.487 -0.198 0.000 0.985 57 N HN 0.721 nan 8.380 nan 0.000 0.429 58 H N 1.360 120.096 119.070 -0.557 0.000 2.319 58 H HA -0.052 4.504 4.556 -0.001 0.000 0.299 58 H C 2.061 177.201 175.328 -0.315 0.000 1.092 58 H CA 1.355 57.121 56.048 -0.470 0.000 1.302 58 H CB -0.433 28.875 29.762 -0.756 0.000 1.373 58 H HN -0.045 nan 8.280 nan 0.000 0.497 59 V N -0.002 119.693 119.914 -0.366 0.000 2.594 59 V HA -0.230 3.890 4.120 -0.000 0.000 0.253 59 V C 1.582 177.591 176.094 -0.142 0.000 1.069 59 V CA 1.633 63.791 62.300 -0.236 0.000 1.082 59 V CB -0.732 30.993 31.823 -0.162 0.000 0.680 59 V HN 0.490 nan 8.190 nan 0.000 0.469 60 Y N 0.078 120.235 120.300 -0.238 0.000 2.263 60 Y HA -0.076 4.473 4.550 -0.001 0.000 0.292 60 Y C 2.577 178.328 175.900 -0.249 0.000 1.130 60 Y CA 1.383 59.341 58.100 -0.237 0.000 1.179 60 Y CB -0.960 37.386 38.460 -0.191 0.000 0.998 60 Y HN 0.341 nan 8.280 nan 0.000 0.532 61 Q N -0.040 119.686 119.800 -0.123 0.000 2.245 61 Q HA -0.049 4.291 4.340 -0.000 0.000 0.201 61 Q C 2.052 177.874 176.000 -0.298 0.000 0.955 61 Q CA 0.857 56.551 55.803 -0.183 0.000 0.870 61 Q CB 0.028 28.663 28.738 -0.172 0.000 0.945 61 Q HN 0.135 nan 8.270 nan 0.000 0.461 62 K N -0.629 119.491 120.400 -0.466 0.000 2.044 62 K HA 0.046 4.366 4.320 -0.000 0.000 0.204 62 K C -0.125 175.968 176.600 -0.844 0.000 1.049 62 K CA 0.755 56.608 56.287 -0.723 0.000 0.945 62 K CB 0.191 32.117 32.500 -0.958 0.000 0.724 62 K HN 0.152 nan 8.250 nan 0.000 0.440 63 F N 0.899 120.700 119.950 -0.248 0.000 2.443 63 F HA 0.269 4.796 4.527 -0.000 0.000 0.369 63 F C -1.846 173.662 175.800 -0.485 0.000 1.090 63 F CA -2.206 55.545 58.000 -0.414 0.000 1.129 63 F CB 1.774 40.357 39.000 -0.694 0.000 1.367 63 F HN -0.119 nan 8.300 nan 0.000 0.465 64 P HA -0.208 nan 4.420 nan 0.000 0.218 64 P C 1.467 178.670 177.300 -0.161 0.000 1.149 64 P CA 1.383 64.403 63.100 -0.133 0.000 0.817 64 P CB -0.178 31.491 31.700 -0.051 0.000 0.785 65 Y N -0.887 119.367 120.300 -0.077 0.000 2.403 65 Y HA -0.140 4.409 4.550 -0.000 0.000 0.291 65 Y C 1.931 177.646 175.900 -0.308 0.000 1.143 65 Y CA 1.316 59.309 58.100 -0.178 0.000 1.257 65 Y CB -2.344 36.038 38.460 -0.130 0.000 0.984 65 Y HN -0.053 nan 8.280 nan 0.000 0.550 66 T N -3.355 110.861 114.554 -0.562 0.000 2.962 66 T HA -0.041 4.309 4.350 -0.000 0.000 0.270 66 T C 0.734 175.221 174.700 -0.354 0.000 1.088 66 T CA 1.183 63.006 62.100 -0.462 0.000 1.127 66 T CB -0.601 67.858 68.868 -0.683 0.000 0.883 66 T HN 0.330 nan 8.240 nan 0.000 0.493 67 T N 1.951 116.270 114.554 -0.392 0.000 3.585 67 T HA 0.426 4.776 4.350 -0.000 0.000 0.252 67 T C 0.380 174.918 174.700 -0.271 0.000 1.382 67 T CA -0.520 61.333 62.100 -0.412 0.000 1.584 67 T CB 0.354 68.807 68.868 -0.692 0.000 0.892 67 T HN 0.731 nan 8.240 nan 0.000 0.671 68 Q N -0.268 119.401 119.800 -0.218 0.000 1.532 68 Q HA 0.218 4.558 4.340 -0.000 0.000 0.153 68 Q C 0.530 176.436 176.000 -0.157 0.000 0.638 68 Q CA -0.335 55.372 55.803 -0.161 0.000 0.676 68 Q CB -0.143 28.517 28.738 -0.130 0.000 1.145 68 Q HN 0.398 nan 8.270 nan 0.000 0.351 69 M N 1.459 120.918 119.600 -0.234 0.000 1.738 69 M HA 0.148 4.628 4.480 -0.000 0.000 0.184 69 M C 0.361 176.557 176.300 -0.174 0.000 1.265 69 M CA -0.078 55.060 55.300 -0.270 0.000 0.834 69 M CB 0.553 32.823 32.600 -0.551 0.000 1.163 69 M HN 0.165 nan 8.290 nan 0.000 0.436 70 Q N -0.179 119.550 119.800 -0.119 0.000 3.026 70 Q HA 0.059 4.399 4.340 -0.000 0.000 0.195 70 Q C 0.291 176.339 176.000 0.080 0.000 1.160 70 Q CA 0.884 56.688 55.803 0.002 0.000 1.225 70 Q CB -0.155 28.611 28.738 0.046 0.000 1.328 70 Q HN 0.908 nan 8.270 nan 0.000 0.696 71 G N 0.643 109.500 108.800 0.095 0.000 4.222 71 G HA2 0.211 4.170 3.960 -0.000 0.000 0.301 71 G HA3 0.211 4.170 3.960 -0.000 0.000 0.301 71 G C -1.363 173.610 174.900 0.121 0.000 1.171 71 G CA -0.420 44.745 45.100 0.107 0.000 0.937 71 G HN 0.415 nan 8.290 nan 0.000 0.557 72 P HA 0.042 nan 4.420 nan 0.000 0.215 72 P C 0.351 177.699 177.300 0.079 0.000 1.157 72 P CA 0.914 64.081 63.100 0.111 0.000 0.869 72 P CB 0.529 32.302 31.700 0.122 0.000 0.781 73 Q N -1.967 117.868 119.800 0.057 0.000 2.155 73 Q HA 0.339 4.679 4.340 -0.000 0.000 0.278 73 Q C -1.066 174.854 176.000 -0.133 0.000 0.851 73 Q CA -0.467 55.322 55.803 -0.024 0.000 1.052 73 Q CB -0.744 27.958 28.738 -0.060 0.000 1.307 73 Q HN 0.163 nan 8.270 nan 0.000 0.403 74 Y N -0.132 120.214 120.300 0.076 0.000 2.587 74 Y HA 0.753 5.303 4.550 -0.000 0.000 0.337 74 Y C 0.790 176.647 175.900 -0.073 0.000 1.065 74 Y CA -1.305 56.771 58.100 -0.040 0.000 1.126 74 Y CB 1.853 40.273 38.460 -0.068 0.000 1.279 74 Y HN 0.175 nan 8.280 nan 0.000 0.489 75 A N 0.148 122.980 122.820 0.020 0.000 2.503 75 A HA 0.133 4.453 4.320 -0.000 0.000 0.263 75 A C 1.550 179.043 177.584 -0.152 0.000 1.360 75 A CA 0.524 52.528 52.037 -0.055 0.000 0.969 75 A CB -1.212 17.762 19.000 -0.043 0.000 1.000 75 A HN 0.767 nan 8.150 nan 0.000 0.530 76 S N 0.316 115.967 115.700 -0.081 0.000 2.343 76 S HA -0.112 4.358 4.470 -0.000 0.000 0.219 76 S C 1.365 175.907 174.600 -0.096 0.000 1.033 76 S CA 1.353 59.483 58.200 -0.116 0.000 1.014 76 S CB -1.330 61.830 63.200 -0.066 0.000 0.915 76 S HN 0.800 nan 8.310 nan 0.000 0.435 77 T N 0.220 114.748 114.554 -0.042 0.000 2.868 77 T HA 0.353 4.703 4.350 -0.000 0.000 0.292 77 T C -1.591 173.093 174.700 -0.027 0.000 1.028 77 T CA -1.424 60.659 62.100 -0.028 0.000 1.059 77 T CB 0.776 69.643 68.868 -0.001 0.000 0.991 77 T HN 0.131 nan 8.240 nan 0.000 0.531 78 P HA -0.095 nan 4.420 nan 0.000 0.222 78 P C 1.174 178.483 177.300 0.015 0.000 1.147 78 P CA 0.944 64.041 63.100 -0.005 0.000 0.790 78 P CB 0.227 31.926 31.700 -0.003 0.000 0.780 79 E N 0.509 120.719 120.200 0.018 0.000 2.072 79 E HA -0.091 4.259 4.350 -0.000 0.000 0.190 79 E C 2.237 178.862 176.600 0.042 0.000 0.982 79 E CA 1.233 57.651 56.400 0.030 0.000 0.803 79 E CB -0.793 28.925 29.700 0.030 0.000 0.755 79 E HN 0.164 nan 8.360 nan 0.000 0.453 80 G N 0.833 109.657 108.800 0.039 0.000 2.484 80 G HA2 -0.205 3.754 3.960 -0.000 0.000 0.218 80 G HA3 -0.205 3.754 3.960 -0.000 0.000 0.218 80 G C 1.396 176.338 174.900 0.069 0.000 1.130 80 G CA 0.445 45.578 45.100 0.055 0.000 0.784 80 G HN 0.179 nan 8.290 nan 0.000 0.543 81 K N 0.613 121.050 120.400 0.063 0.000 2.103 81 K HA 0.159 4.478 4.320 -0.000 0.000 0.204 81 K C 2.837 179.495 176.600 0.098 0.000 1.052 81 K CA 0.822 57.183 56.287 0.123 0.000 0.945 81 K CB -0.120 32.446 32.500 0.109 0.000 0.722 81 K HN 0.222 nan 8.250 nan 0.000 0.443 82 A N 2.017 124.877 122.820 0.066 0.000 2.019 82 A HA -0.159 4.161 4.320 -0.000 0.000 0.219 82 A C 1.777 179.391 177.584 0.050 0.000 1.164 82 A CA 1.363 53.431 52.037 0.052 0.000 0.644 82 A CB -0.196 18.831 19.000 0.044 0.000 0.805 82 A HN 0.189 nan 8.150 nan 0.000 0.449 83 K N -1.508 118.931 120.400 0.065 0.000 2.305 83 K HA -0.009 4.311 4.320 -0.000 0.000 0.199 83 K C 1.893 178.543 176.600 0.083 0.000 1.047 83 K CA 0.795 57.126 56.287 0.073 0.000 0.976 83 K CB -0.292 32.267 32.500 0.100 0.000 0.765 83 K HN 0.522 nan 8.250 nan 0.000 0.474 84 C N 0.439 119.788 119.300 0.082 0.000 2.475 84 C HA 0.010 4.470 4.460 -0.000 0.000 0.279 84 C C 2.485 177.482 174.990 0.012 0.000 1.322 84 C CA 0.328 59.377 59.018 0.051 0.000 1.734 84 C CB -0.449 27.323 27.740 0.052 0.000 2.005 84 C HN 0.325 nan 8.230 nan 0.000 0.495 85 V N 1.193 121.115 119.914 0.012 0.000 2.667 85 V HA -0.078 4.042 4.120 -0.000 0.000 0.252 85 V C 2.640 178.742 176.094 0.013 0.000 1.065 85 V CA 2.183 64.486 62.300 0.004 0.000 1.083 85 V CB -0.831 30.998 31.823 0.010 0.000 0.692 85 V HN 0.612 nan 8.190 nan 0.000 0.468 86 R N -0.249 120.243 120.500 -0.014 0.000 2.062 86 R HA -0.138 4.202 4.340 -0.000 0.000 0.229 86 R C 1.968 178.102 176.300 -0.277 0.000 1.128 86 R CA 2.134 58.160 56.100 -0.123 0.000 0.960 86 R CB -0.455 29.779 30.300 -0.111 0.000 0.855 86 R HN 0.509 nan 8.270 nan 0.000 0.432 87 D N 0.698 121.054 120.400 -0.074 0.000 2.144 87 D HA -0.143 4.497 4.640 -0.000 0.000 0.199 87 D C 1.859 178.393 176.300 0.389 0.000 0.984 87 D CA 0.888 54.975 54.000 0.145 0.000 0.834 87 D CB -0.054 41.035 40.800 0.482 0.000 0.955 87 D HN 0.227 nan 8.370 nan 0.000 0.465 88 I N 0.764 121.504 120.570 0.284 0.000 2.353 88 I HA -0.190 3.980 4.170 -0.000 0.000 0.248 88 I C 2.010 178.322 176.117 0.324 0.000 1.119 88 I CA 1.089 62.575 61.300 0.309 0.000 1.417 88 I CB -0.833 37.245 38.000 0.130 0.000 1.078 88 I HN 0.011 nan 8.210 nan 0.000 0.421 89 D N 0.126 120.653 120.400 0.211 0.000 2.117 89 D HA -0.228 4.411 4.640 -0.000 0.000 0.197 89 D C 2.180 178.670 176.300 0.316 0.000 0.987 89 D CA 1.455 55.589 54.000 0.223 0.000 0.829 89 D CB -0.055 40.837 40.800 0.153 0.000 0.961 89 D HN 0.457 nan 8.370 nan 0.000 0.460 90 H N -1.871 117.316 119.070 0.195 0.000 2.422 90 H HA -0.137 4.419 4.556 -0.000 0.000 0.298 90 H C 1.577 176.961 175.328 0.095 0.000 1.098 90 H CA 1.061 57.176 56.048 0.112 0.000 1.315 90 H CB 0.025 29.823 29.762 0.060 0.000 1.382 90 H HN 0.313 nan 8.280 nan 0.000 0.523 91 Y N 0.242 120.711 120.300 0.281 0.000 2.133 91 Y HA -0.187 4.363 4.550 -0.000 0.000 0.287 91 Y C 2.313 178.348 175.900 0.225 0.000 1.134 91 Y CA 0.658 58.899 58.100 0.234 0.000 1.133 91 Y CB -0.180 38.428 38.460 0.247 0.000 0.987 91 Y HN 0.053 nan 8.280 nan 0.000 0.502 92 L N -0.190 121.292 121.223 0.431 0.000 2.083 92 L HA -0.181 4.159 4.340 -0.000 0.000 0.209 92 L C 2.446 179.514 176.870 0.331 0.000 1.083 92 L CA 1.578 56.697 54.840 0.465 0.000 0.752 92 L CB -0.780 41.539 42.059 0.435 0.000 0.899 92 L HN 0.098 nan 8.230 nan 0.000 0.433 93 R N -0.996 119.585 120.500 0.136 0.000 2.075 93 R HA -0.134 4.205 4.340 -0.000 0.000 0.232 93 R C 2.049 177.981 176.300 -0.613 0.000 1.126 93 R CA 1.837 57.832 56.100 -0.175 0.000 0.963 93 R CB -0.196 30.055 30.300 -0.081 0.000 0.858 93 R HN 0.308 nan 8.270 nan 0.000 0.435 94 T N 0.961 115.361 114.554 -0.256 0.000 2.857 94 T HA -0.020 4.330 4.350 -0.000 0.000 0.266 94 T C 1.782 176.390 174.700 -0.153 0.000 1.048 94 T CA 1.223 63.224 62.100 -0.166 0.000 1.139 94 T CB -0.071 68.832 68.868 0.059 0.000 0.874 94 T HN 0.192 nan 8.240 nan 0.000 0.455 95 I N 2.170 122.709 120.570 -0.051 0.000 2.361 95 I HA -0.189 3.981 4.170 -0.000 0.000 0.251 95 I C 2.755 178.690 176.117 -0.303 0.000 1.133 95 I CA 1.318 62.592 61.300 -0.044 0.000 1.413 95 I CB -0.452 37.658 38.000 0.184 0.000 1.073 95 I HN 0.332 nan 8.210 nan 0.000 0.424 96 S N 0.133 115.562 115.700 -0.452 0.000 2.428 96 S HA -0.160 4.309 4.470 -0.000 0.000 0.230 96 S C 2.001 176.449 174.600 -0.253 0.000 1.014 96 S CA 0.697 58.561 58.200 -0.560 0.000 0.957 96 S CB -0.589 62.330 63.200 -0.467 0.000 0.784 96 S HN 0.351 nan 8.310 nan 0.000 0.499 97 Y N 1.342 121.515 120.300 -0.212 0.000 2.293 97 Y HA 0.061 4.611 4.550 -0.000 0.000 0.291 97 Y C 2.935 178.646 175.900 -0.315 0.000 1.137 97 Y CA -0.820 57.154 58.100 -0.209 0.000 1.202 97 Y CB -1.452 36.904 38.460 -0.173 0.000 0.990 97 Y HN 0.367 nan 8.280 nan 0.000 0.537 98 C N -1.404 117.725 119.300 -0.284 0.000 2.432 98 C HA -0.153 4.307 4.460 -0.000 0.000 0.280 98 C C 2.843 177.399 174.990 -0.724 0.000 1.353 98 C CA 0.716 59.344 59.018 -0.650 0.000 1.766 98 C CB -1.446 25.683 27.740 -1.019 0.000 1.924 98 C HN 0.623 nan 8.230 nan 0.000 0.509 99 C N -0.348 118.686 119.300 -0.442 0.000 2.467 99 C HA -0.010 4.450 4.460 -0.000 0.000 0.279 99 C C 2.681 177.586 174.990 -0.142 0.000 1.347 99 C CA 0.698 59.581 59.018 -0.226 0.000 1.748 99 C CB -1.150 26.482 27.740 -0.180 0.000 1.977 99 C HN 0.523 nan 8.230 nan 0.000 0.501 100 V N 0.629 120.468 119.914 -0.125 0.000 2.379 100 V HA -0.120 4.000 4.120 -0.000 0.000 0.245 100 V C 2.337 178.375 176.094 -0.094 0.000 1.044 100 V CA 1.794 64.052 62.300 -0.071 0.000 1.036 100 V CB -0.560 31.247 31.823 -0.027 0.000 0.664 100 V HN 0.430 nan 8.190 nan 0.000 0.453 101 V N 0.280 120.108 119.914 -0.144 0.000 2.719 101 V HA 0.192 4.312 4.120 -0.000 0.000 0.252 101 V C 1.854 177.851 176.094 -0.162 0.000 1.065 101 V CA 1.368 63.574 62.300 -0.156 0.000 1.086 101 V CB -0.811 30.896 31.823 -0.194 0.000 0.700 101 V HN 0.759 nan 8.190 nan 0.000 0.467 102 G N -0.120 108.568 108.800 -0.186 0.000 2.160 102 G HA2 0.014 3.974 3.960 -0.000 0.000 0.244 102 G HA3 0.014 3.974 3.960 -0.000 0.000 0.244 102 G C 0.293 175.144 174.900 -0.082 0.000 1.022 102 G CA 0.296 45.333 45.100 -0.106 0.000 0.741 102 G HN 1.259 nan 8.290 nan 0.000 0.508 103 G N -2.200 106.464 108.800 -0.227 0.000 2.601 103 G HA2 0.690 4.649 3.960 -0.000 0.000 0.291 103 G HA3 0.690 4.649 3.960 -0.000 0.000 0.291 103 G C 0.413 175.120 174.900 -0.322 0.000 1.456 103 G CA 0.623 45.630 45.100 -0.156 0.000 0.804 103 G HN 1.304 nan 8.290 nan 0.000 0.499 104 T N -1.332 113.099 114.554 -0.204 0.000 3.439 104 T HA 0.252 4.602 4.350 -0.000 0.000 0.251 104 T C 2.008 176.597 174.700 -0.185 0.000 1.108 104 T CA 1.097 63.028 62.100 -0.281 0.000 0.982 104 T CB 0.110 68.605 68.868 -0.622 0.000 1.024 104 T HN 0.955 nan 8.240 nan 0.000 0.573 105 G N 2.727 111.406 108.800 -0.202 0.000 2.511 105 G HA2 -0.111 3.848 3.960 -0.000 0.000 0.216 105 G HA3 -0.111 3.848 3.960 -0.000 0.000 0.216 105 G C -0.699 174.049 174.900 -0.253 0.000 1.218 105 G CA 0.573 45.564 45.100 -0.182 0.000 0.788 105 G HN 0.443 nan 8.290 nan 0.000 0.560 106 P HA -0.104 nan 4.420 nan 0.000 0.215 106 P C 2.154 179.211 177.300 -0.406 0.000 1.163 106 P CA 0.943 63.651 63.100 -0.653 0.000 0.894 106 P CB -0.180 31.272 31.700 -0.413 0.000 0.791 107 L N -0.938 120.205 121.223 -0.132 0.000 2.042 107 L HA -0.212 4.128 4.340 -0.000 0.000 0.210 107 L C 2.076 179.002 176.870 0.093 0.000 1.076 107 L CA 1.561 56.433 54.840 0.053 0.000 0.749 107 L CB -1.067 41.130 42.059 0.231 0.000 0.893 107 L HN -0.012 nan 8.230 nan 0.000 0.432 108 D N 0.122 120.574 120.400 0.088 0.000 2.104 108 D HA -0.188 4.451 4.640 -0.000 0.000 0.194 108 D C 1.796 178.139 176.300 0.072 0.000 0.994 108 D CA 1.442 55.504 54.000 0.102 0.000 0.830 108 D CB -0.121 40.722 40.800 0.073 0.000 0.959 108 D HN 0.383 nan 8.370 nan 0.000 0.452 109 D N -1.105 119.327 120.400 0.052 0.000 2.240 109 D HA -0.069 4.571 4.640 -0.000 0.000 0.206 109 D C 1.847 178.340 176.300 0.322 0.000 0.963 109 D CA 0.462 54.555 54.000 0.154 0.000 0.863 109 D CB -0.000 40.904 40.800 0.174 0.000 0.973 109 D HN 0.275 nan 8.370 nan 0.000 0.501 110 Y N 0.996 121.281 120.300 -0.024 0.000 2.230 110 Y HA -0.043 4.507 4.550 -0.001 0.000 0.294 110 Y C 2.560 178.406 175.900 -0.090 0.000 1.120 110 Y CA 0.275 58.343 58.100 -0.054 0.000 1.129 110 Y CB -0.904 37.535 38.460 -0.035 0.000 1.040 110 Y HN -0.117 nan 8.280 nan 0.000 0.519 111 V N -3.873 116.093 119.914 0.087 0.000 3.048 111 V HA 0.084 4.204 4.120 -0.000 0.000 0.241 111 V C 1.829 177.920 176.094 -0.005 0.000 1.129 111 V CA 0.702 62.973 62.300 -0.048 0.000 1.128 111 V CB -0.794 30.901 31.823 -0.214 0.000 0.849 111 V HN 0.047 nan 8.190 nan 0.000 0.475 112 V N 1.840 121.779 119.914 0.040 0.000 2.270 112 V HA 0.138 4.258 4.120 -0.000 0.000 0.245 112 V C 1.992 178.106 176.094 0.034 0.000 1.043 112 V CA 1.380 63.703 62.300 0.038 0.000 1.014 112 V CB -1.114 30.742 31.823 0.055 0.000 0.645 112 V HN 0.618 nan 8.190 nan 0.000 0.447 113 A N 0.521 123.367 122.820 0.044 0.000 2.496 113 A HA 0.443 4.762 4.320 -0.000 0.000 0.278 113 A C 1.420 179.016 177.584 0.021 0.000 1.137 113 A CA 0.740 52.797 52.037 0.035 0.000 0.805 113 A CB -1.018 18.007 19.000 0.042 0.000 1.077 113 A HN 1.476 nan 8.150 nan 0.000 0.513 114 G N 1.652 110.466 108.800 0.023 0.000 2.141 114 G HA2 -0.214 3.745 3.960 -0.000 0.000 0.231 114 G HA3 -0.214 3.745 3.960 -0.000 0.000 0.231 114 G C 0.753 175.687 174.900 0.058 0.000 0.984 114 G CA 0.232 45.350 45.100 0.030 0.000 0.660 114 G HN 0.873 nan 8.290 nan 0.000 0.525 115 L N 1.328 122.579 121.223 0.046 0.000 1.943 115 L HA -0.083 4.256 4.340 -0.000 0.000 0.215 115 L C 3.012 179.926 176.870 0.073 0.000 1.074 115 L CA 3.514 58.391 54.840 0.062 0.000 0.759 115 L CB -1.020 41.058 42.059 0.033 0.000 0.888 115 L HN 0.688 nan 8.230 nan 0.000 0.433 116 K N -0.210 120.206 120.400 0.028 0.000 2.032 116 K HA -0.268 4.052 4.320 -0.000 0.000 0.209 116 K C 1.888 178.491 176.600 0.004 0.000 1.048 116 K CA 2.013 58.299 56.287 -0.003 0.000 0.927 116 K CB -0.762 31.729 32.500 -0.015 0.000 0.712 116 K HN 0.423 nan 8.250 nan 0.000 0.441 117 E N -0.217 120.004 120.200 0.034 0.000 2.219 117 E HA -0.229 4.120 4.350 -0.000 0.000 0.198 117 E C 1.637 178.283 176.600 0.076 0.000 0.998 117 E CA 1.227 57.652 56.400 0.042 0.000 0.818 117 E CB -0.108 29.623 29.700 0.051 0.000 0.741 117 E HN 0.500 nan 8.360 nan 0.000 0.477 118 F N 0.947 120.873 119.950 -0.040 0.000 2.148 118 F HA 0.065 4.591 4.527 -0.001 0.000 0.285 118 F C 1.759 177.526 175.800 -0.055 0.000 1.092 118 F CA 1.438 59.414 58.000 -0.040 0.000 1.218 118 F CB -0.659 38.319 39.000 -0.038 0.000 1.059 118 F HN -0.056 nan 8.300 nan 0.000 0.490 119 N N 0.057 118.575 118.700 -0.303 0.000 2.011 119 N HA -0.229 4.511 4.740 -0.000 0.000 0.199 119 N C 1.260 176.552 175.510 -0.362 0.000 1.047 119 N CA 1.838 54.639 53.050 -0.416 0.000 0.863 119 N CB -0.470 37.886 38.487 -0.218 0.000 1.056 119 N HN 0.332 nan 8.380 nan 0.000 0.427 120 S N -0.611 114.954 115.700 -0.225 0.000 2.967 120 S HA 0.404 4.873 4.470 -0.000 0.000 0.254 120 S C 0.522 175.029 174.600 -0.155 0.000 1.089 120 S CA 0.064 58.157 58.200 -0.178 0.000 1.183 120 S CB 0.453 63.581 63.200 -0.120 0.000 0.848 120 S HN 0.393 nan 8.310 nan 0.000 0.477 121 A N -0.192 122.501 122.820 -0.212 0.000 2.710 121 A HA 0.534 4.853 4.320 -0.000 0.000 0.212 121 A C 0.842 178.307 177.584 -0.198 0.000 1.358 121 A CA -0.170 51.772 52.037 -0.157 0.000 1.048 121 A CB 0.234 19.174 19.000 -0.100 0.000 1.345 121 A HN 0.507 nan 8.150 nan 0.000 0.583 122 L N -1.401 119.630 121.223 -0.321 0.000 3.135 122 L HA 0.489 4.829 4.340 -0.000 0.000 0.279 122 L C 1.337 178.068 176.870 -0.230 0.000 1.200 122 L CA 1.325 55.986 54.840 -0.298 0.000 1.016 122 L CB 0.755 42.503 42.059 -0.519 0.000 1.391 122 L HN 0.795 nan 8.230 nan 0.000 0.588 123 G N -0.191 108.473 108.800 -0.227 0.000 2.199 123 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.254 123 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.254 123 G C 0.426 175.153 174.900 -0.289 0.000 0.982 123 G CA 0.388 45.372 45.100 -0.194 0.000 0.632 123 G HN 0.239 nan 8.290 nan 0.000 0.529 124 L N 1.030 122.042 121.223 -0.352 0.000 2.467 124 L HA 0.538 4.878 4.340 -0.000 0.000 0.270 124 L C 0.893 177.303 176.870 -0.767 0.000 1.205 124 L CA 0.324 54.857 54.840 -0.512 0.000 0.828 124 L CB 1.351 43.274 42.059 -0.227 0.000 1.101 124 L HN 0.240 nan 8.230 nan 0.000 0.479 125 S N 1.468 116.299 115.700 -1.449 0.000 2.482 125 S HA 0.446 4.916 4.470 -0.000 0.000 0.303 125 S C -1.917 172.263 174.600 -0.700 0.000 1.091 125 S CA -1.554 55.950 58.200 -1.159 0.000 1.057 125 S CB 1.853 64.154 63.200 -1.498 0.000 1.031 125 S HN 0.299 nan 8.310 nan 0.000 0.485 126 P HA -0.103 nan 4.420 nan 0.000 0.217 126 P C 1.654 178.946 177.300 -0.013 0.000 1.150 126 P CA 1.309 64.349 63.100 -0.101 0.000 0.832 126 P CB -0.024 31.621 31.700 -0.092 0.000 0.787 127 S N -1.880 113.751 115.700 -0.115 0.000 2.402 127 S HA -0.208 4.261 4.470 -0.000 0.000 0.233 127 S C 1.709 176.388 174.600 0.133 0.000 1.030 127 S CA 0.971 59.177 58.200 0.011 0.000 1.003 127 S CB -1.610 61.551 63.200 -0.065 0.000 0.813 127 S HN 0.123 nan 8.310 nan 0.000 0.477 128 W N 1.129 122.319 121.300 -0.182 0.000 2.379 128 W HA 0.121 4.781 4.660 0.000 0.000 0.307 128 W C 2.257 178.710 176.519 -0.111 0.000 1.200 128 W CA 0.014 57.242 57.345 -0.196 0.000 1.297 128 W CB -1.700 27.580 29.460 -0.301 0.000 1.140 128 W HN 0.387 nan 8.180 nan 0.000 0.507 129 Y N -0.022 120.373 120.300 0.158 0.000 2.220 129 Y HA -0.117 4.433 4.550 0.000 0.000 0.291 129 Y C 2.539 178.414 175.900 -0.041 0.000 1.129 129 Y CA 1.278 59.366 58.100 -0.020 0.000 1.161 129 Y CB -1.065 37.286 38.460 -0.181 0.000 0.997 129 Y HN -0.214 nan 8.280 nan 0.000 0.522 130 I N -0.215 120.457 120.570 0.170 0.000 2.208 130 I HA -0.368 3.802 4.170 -0.000 0.000 0.245 130 I C 2.618 178.836 176.117 0.168 0.000 1.097 130 I CA 1.215 62.592 61.300 0.127 0.000 1.363 130 I CB -0.655 37.420 38.000 0.125 0.000 1.051 130 I HN 0.236 nan 8.210 nan 0.000 0.413 131 A N 0.796 123.769 122.820 0.255 0.000 1.883 131 A HA -0.185 4.135 4.320 -0.000 0.000 0.217 131 A C 2.439 180.210 177.584 0.313 0.000 1.186 131 A CA 2.040 54.257 52.037 0.300 0.000 0.624 131 A CB -0.838 18.406 19.000 0.408 0.000 0.822 131 A HN 0.451 nan 8.150 nan 0.000 0.444 132 A N -1.766 121.186 122.820 0.221 0.000 2.206 132 A HA 0.269 4.588 4.320 -0.000 0.000 0.211 132 A C 1.880 179.541 177.584 0.127 0.000 1.158 132 A CA 1.226 53.353 52.037 0.150 0.000 0.761 132 A CB -0.286 18.703 19.000 -0.018 0.000 0.801 132 A HN 0.478 nan 8.150 nan 0.000 0.473 133 L N -0.778 120.507 121.223 0.104 0.000 2.354 133 L HA 0.164 4.504 4.340 -0.000 0.000 0.212 133 L C 1.901 178.814 176.870 0.072 0.000 1.091 133 L CA 1.415 56.301 54.840 0.076 0.000 0.828 133 L CB -0.237 41.836 42.059 0.024 0.000 0.973 133 L HN 0.422 nan 8.230 nan 0.000 0.461 134 E N -1.288 118.960 120.200 0.080 0.000 2.208 134 E HA -0.206 4.144 4.350 -0.000 0.000 0.193 134 E C 1.881 178.447 176.600 -0.056 0.000 0.988 134 E CA 0.981 57.400 56.400 0.030 0.000 0.828 134 E CB -0.158 29.581 29.700 0.065 0.000 0.763 134 E HN 0.482 nan 8.360 nan 0.000 0.478 135 F N 1.434 121.242 119.950 -0.237 0.000 2.046 135 F HA -0.264 4.263 4.527 -0.001 0.000 0.297 135 F C 2.082 177.666 175.800 -0.360 0.000 1.123 135 F CA 1.339 59.070 58.000 -0.448 0.000 1.199 135 F CB -0.298 38.325 39.000 -0.628 0.000 0.972 135 F HN -0.219 nan 8.300 nan 0.000 0.474 136 V N 1.621 121.399 119.914 -0.227 0.000 2.332 136 V HA -0.318 3.801 4.120 -0.000 0.000 0.248 136 V C 2.635 178.457 176.094 -0.454 0.000 1.055 136 V CA 2.221 64.251 62.300 -0.449 0.000 1.038 136 V CB -0.979 30.724 31.823 -0.199 0.000 0.651 136 V HN 0.395 nan 8.190 nan 0.000 0.450 137 R N 0.021 120.390 120.500 -0.218 0.000 2.170 137 R HA -0.206 4.134 4.340 -0.000 0.000 0.242 137 R C 1.715 177.758 176.300 -0.428 0.000 1.145 137 R CA 2.066 58.097 56.100 -0.114 0.000 0.984 137 R CB -0.273 30.002 30.300 -0.042 0.000 0.869 137 R HN 0.611 nan 8.270 nan 0.000 0.455 138 D N -0.809 119.272 120.400 -0.532 0.000 2.369 138 D HA -0.021 4.618 4.640 -0.000 0.000 0.231 138 D C 1.190 177.062 176.300 -0.714 0.000 0.967 138 D CA 0.632 54.294 54.000 -0.563 0.000 0.905 138 D CB -0.299 40.255 40.800 -0.410 0.000 1.044 138 D HN 0.195 nan 8.370 nan 0.000 0.487 139 N N 0.589 118.782 118.700 -0.846 0.000 2.494 139 N HA -0.094 4.645 4.740 -0.000 0.000 0.182 139 N C 1.469 176.559 175.510 -0.700 0.000 1.076 139 N CA 0.480 53.058 53.050 -0.787 0.000 0.908 139 N CB -0.382 37.464 38.487 -1.067 0.000 0.967 139 N HN 0.444 nan 8.380 nan 0.000 0.449 140 H N -0.839 117.756 119.070 -0.793 0.000 2.421 140 H HA 0.107 4.663 4.556 -0.000 0.000 0.298 140 H C 1.227 176.413 175.328 -0.237 0.000 1.087 140 H CA 0.732 56.261 56.048 -0.866 0.000 1.330 140 H CB -0.855 28.227 29.762 -1.132 0.000 1.388 140 H HN 0.022 nan 8.280 nan 0.000 0.526 141 G N 0.905 109.566 108.800 -0.230 0.000 2.386 141 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.295 141 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.295 141 G C -0.476 174.540 174.900 0.193 0.000 0.979 141 G CA 0.425 45.513 45.100 -0.020 0.000 1.193 141 G HN 0.387 nan 8.290 nan 0.000 0.508 142 L N -0.521 120.918 121.223 0.361 0.000 2.448 142 L HA 0.704 5.044 4.340 -0.000 0.000 0.258 142 L C 1.794 178.748 176.870 0.139 0.000 1.104 142 L CA 0.568 55.544 54.840 0.227 0.000 0.800 142 L CB 0.632 42.791 42.059 0.167 0.000 1.241 142 L HN 0.411 nan 8.230 nan 0.000 0.472 143 T N -0.473 114.141 114.554 0.101 0.000 5.270 143 T HA 0.128 4.477 4.350 -0.000 0.000 0.226 143 T C 0.945 175.680 174.700 0.058 0.000 0.799 143 T CA 0.963 63.103 62.100 0.067 0.000 2.020 143 T CB -0.325 68.576 68.868 0.055 0.000 1.350 143 T HN 0.648 nan 8.240 nan 0.000 0.268 144 G N -0.485 108.342 108.800 0.044 0.000 2.534 144 G HA2 0.139 4.099 3.960 -0.000 0.000 0.224 144 G HA3 0.139 4.099 3.960 -0.000 0.000 0.224 144 G C 1.043 175.962 174.900 0.031 0.000 1.822 144 G CA 0.606 45.726 45.100 0.033 0.000 0.805 144 G HN 0.573 nan 8.290 nan 0.000 0.649 145 D N 0.043 120.457 120.400 0.023 0.000 2.264 145 D HA -0.020 4.620 4.640 -0.000 0.000 0.208 145 D C 2.568 178.882 176.300 0.024 0.000 0.966 145 D CA 0.262 54.272 54.000 0.017 0.000 0.864 145 D CB 0.225 41.031 40.800 0.011 0.000 0.933 145 D HN 0.109 nan 8.370 nan 0.000 0.499 146 V N 0.423 120.359 119.914 0.037 0.000 2.488 146 V HA -0.104 4.015 4.120 -0.000 0.000 0.246 146 V C 2.309 178.431 176.094 0.046 0.000 1.046 146 V CA 1.570 63.898 62.300 0.047 0.000 1.053 146 V CB -0.484 31.377 31.823 0.063 0.000 0.679 146 V HN 0.209 nan 8.190 nan 0.000 0.458 147 A N 0.487 123.339 122.820 0.054 0.000 2.016 147 A HA 0.087 4.407 4.320 -0.000 0.000 0.217 147 A C 2.341 179.952 177.584 0.045 0.000 1.162 147 A CA 1.433 53.508 52.037 0.064 0.000 0.662 147 A CB -0.858 18.227 19.000 0.141 0.000 0.812 147 A HN 0.489 nan 8.150 nan 0.000 0.450 148 G N -0.214 108.603 108.800 0.027 0.000 2.404 148 G HA2 -0.175 3.784 3.960 -0.000 0.000 0.215 148 G HA3 -0.175 3.784 3.960 -0.000 0.000 0.215 148 G C 1.388 176.270 174.900 -0.030 0.000 1.174 148 G CA 0.905 46.004 45.100 -0.001 0.000 0.780 148 G HN 0.445 nan 8.290 nan 0.000 0.537 149 E N 0.987 121.181 120.200 -0.009 0.000 2.077 149 E HA -0.090 4.259 4.350 -0.000 0.000 0.193 149 E C 2.944 179.578 176.600 0.056 0.000 0.989 149 E CA 1.079 57.486 56.400 0.011 0.000 0.800 149 E CB -0.575 29.165 29.700 0.066 0.000 0.746 149 E HN 0.354 nan 8.360 nan 0.000 0.452 150 A N 1.929 124.776 122.820 0.045 0.000 1.902 150 A HA -0.202 4.118 4.320 -0.000 0.000 0.217 150 A C 1.947 179.588 177.584 0.096 0.000 1.181 150 A CA 1.661 53.741 52.037 0.071 0.000 0.623 150 A CB -0.475 18.550 19.000 0.041 0.000 0.818 150 A HN 0.148 nan 8.150 nan 0.000 0.443 151 N N -0.224 118.504 118.700 0.048 0.000 2.188 151 N HA -0.081 4.658 4.740 -0.000 0.000 0.184 151 N C 1.648 177.157 175.510 -0.001 0.000 1.018 151 N CA 1.786 54.877 53.050 0.068 0.000 0.858 151 N CB -0.920 37.613 38.487 0.076 0.000 0.989 151 N HN 0.470 nan 8.380 nan 0.000 0.426 152 T N -0.086 114.384 114.554 -0.141 0.000 2.803 152 T HA -0.120 4.230 4.350 -0.000 0.000 0.269 152 T C 1.292 175.775 174.700 -0.361 0.000 1.052 152 T CA 1.198 63.101 62.100 -0.329 0.000 1.136 152 T CB -0.287 68.215 68.868 -0.610 0.000 0.864 152 T HN 0.414 nan 8.240 nan 0.000 0.467 153 Y N -0.580 119.753 120.300 0.054 0.000 2.497 153 Y HA 0.403 4.953 4.550 -0.001 0.000 0.265 153 Y C 1.992 177.997 175.900 0.176 0.000 1.111 153 Y CA -0.336 57.818 58.100 0.090 0.000 1.288 153 Y CB 0.003 38.463 38.460 -0.001 0.000 1.082 153 Y HN 0.147 nan 8.280 nan 0.000 0.536 154 I N 0.108 120.836 120.570 0.264 0.000 2.333 154 I HA -0.226 3.944 4.170 -0.000 0.000 0.246 154 I C 1.192 177.429 176.117 0.200 0.000 1.106 154 I CA 1.216 62.665 61.300 0.248 0.000 1.411 154 I CB -0.164 37.965 38.000 0.215 0.000 1.082 154 I HN 0.214 nan 8.210 nan 0.000 0.420 155 N N 0.018 118.812 118.700 0.157 0.000 2.396 155 N HA -0.196 4.544 4.740 -0.000 0.000 0.180 155 N C 1.660 177.259 175.510 0.149 0.000 1.028 155 N CA 0.651 53.773 53.050 0.120 0.000 0.893 155 N CB -0.279 38.254 38.487 0.078 0.000 0.967 155 N HN 0.308 nan 8.380 nan 0.000 0.440 156 Y N 1.415 121.761 120.300 0.078 0.000 2.181 156 Y HA -0.076 4.474 4.550 -0.001 0.000 0.288 156 Y C 2.195 178.165 175.900 0.116 0.000 1.146 156 Y CA 1.355 59.508 58.100 0.089 0.000 1.164 156 Y CB -0.496 38.039 38.460 0.125 0.000 0.982 156 Y HN 0.071 nan 8.280 nan 0.000 0.515 157 A N 0.118 123.034 122.820 0.161 0.000 2.019 157 A HA -0.122 4.197 4.320 -0.000 0.000 0.219 157 A C 2.237 179.854 177.584 0.056 0.000 1.164 157 A CA 1.738 53.850 52.037 0.124 0.000 0.644 157 A CB -1.057 18.131 19.000 0.314 0.000 0.805 157 A HN 0.585 nan 8.150 nan 0.000 0.449 158 I N -0.324 120.278 120.570 0.054 0.000 2.353 158 I HA -0.212 3.958 4.170 -0.000 0.000 0.248 158 I C 2.200 178.311 176.117 -0.009 0.000 1.119 158 I CA 0.939 62.261 61.300 0.036 0.000 1.417 158 I CB -0.477 37.555 38.000 0.054 0.000 1.078 158 I HN 0.419 nan 8.210 nan 0.000 0.421 159 N N 1.154 119.820 118.700 -0.056 0.000 2.142 159 N HA -0.132 4.608 4.740 -0.000 0.000 0.186 159 N C 1.976 177.415 175.510 -0.118 0.000 1.023 159 N CA 1.436 54.436 53.050 -0.084 0.000 0.852 159 N CB -0.045 38.378 38.487 -0.106 0.000 0.998 159 N HN 0.303 nan 8.380 nan 0.000 0.424 160 A N 0.913 123.612 122.820 -0.201 0.000 1.968 160 A HA -0.033 4.287 4.320 -0.000 0.000 0.217 160 A C 2.019 179.566 177.584 -0.062 0.000 1.169 160 A CA 0.759 52.700 52.037 -0.160 0.000 0.638 160 A CB -0.299 18.564 19.000 -0.229 0.000 0.812 160 A HN 0.114 nan 8.150 nan 0.000 0.446 161 L N -0.213 120.993 121.223 -0.029 0.000 2.291 161 L HA 0.087 4.427 4.340 -0.000 0.000 0.214 161 L C 1.201 178.065 176.870 -0.010 0.000 1.120 161 L CA 0.855 55.696 54.840 0.002 0.000 0.799 161 L CB -0.340 41.738 42.059 0.032 0.000 0.925 161 L HN 0.218 nan 8.230 nan 0.000 0.446 162 S N 0.000 115.692 115.700 -0.013 0.000 2.498 162 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 162 S CA 0.000 58.196 58.200 -0.007 0.000 1.107 162 S CB 0.000 63.203 63.200 0.004 0.000 0.593 162 S HN 0.000 nan 8.310 nan 0.000 0.517