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 2otj_1_D DATA FIRST_RESID 10 DATA SEQUENCE FHEMREPRIE KVVVHMGIGH XXXXXANAED ILGEITGQMP VRTKAKRTVG DATA SEQUENCE EFDIREGDPI GAKVTLRDEM AEEFLQTALP LAELATSQFD DTGNFSFGXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXLD VTVNLVRPGY RVAKRDKASR SIPTKHRLNP DATA SEQUENCE ADAVAFIEST YDVEV 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 10 F HA 0.000 nan 4.527 nan 0.000 0.279 10 F C 0.000 175.856 175.800 0.094 0.000 0.967 10 F CA 0.000 58.074 58.000 0.124 0.000 1.383 10 F CB 0.000 39.078 39.000 0.130 0.000 1.145 11 H N 2.041 120.405 119.070 -1.177 0.000 2.353 11 H HA -0.138 4.418 4.556 -0.000 0.000 0.298 11 H C 1.647 176.779 175.328 -0.326 0.000 1.103 11 H CA 2.115 57.706 56.048 -0.762 0.000 1.293 11 H CB -0.999 28.175 29.762 -0.980 0.000 1.372 11 H HN 0.741 nan 8.280 nan 0.000 0.501 12 E N 0.359 119.948 120.200 -1.018 0.000 2.085 12 E HA -0.111 4.239 4.350 -0.000 0.000 0.194 12 E C 1.167 177.612 176.600 -0.259 0.000 0.994 12 E CA 1.037 57.087 56.400 -0.584 0.000 0.801 12 E CB 0.124 29.481 29.700 -0.572 0.000 0.743 12 E HN 0.270 nan 8.360 nan 0.000 0.453 13 M N 0.349 119.840 119.600 -0.182 0.000 2.631 13 M HA 0.135 4.615 4.480 -0.000 0.000 0.241 13 M C 0.735 177.032 176.300 -0.006 0.000 1.255 13 M CA 0.514 55.785 55.300 -0.050 0.000 0.983 13 M CB 0.287 32.892 32.600 0.009 0.000 1.580 13 M HN 0.061 nan 8.290 nan 0.000 0.464 14 R N 0.232 120.684 120.500 -0.078 0.000 2.612 14 R HA 0.128 4.468 4.340 -0.000 0.000 0.260 14 R C -0.039 176.185 176.300 -0.127 0.000 0.943 14 R CA 0.117 56.159 56.100 -0.097 0.000 1.036 14 R CB 0.829 31.103 30.300 -0.043 0.000 1.520 14 R HN 0.536 nan 8.270 nan 0.000 0.563 15 E N 3.520 123.648 120.200 -0.119 0.000 2.265 15 E HA 0.216 4.566 4.350 -0.000 0.000 0.272 15 E C -2.374 174.097 176.600 -0.215 0.000 1.067 15 E CA -1.970 54.363 56.400 -0.112 0.000 0.900 15 E CB 0.241 29.915 29.700 -0.043 0.000 1.017 15 E HN -0.146 nan 8.360 nan 0.000 0.431 16 P HA -0.092 nan 4.420 nan 0.000 0.270 16 P C -0.677 176.131 177.300 -0.821 0.000 1.216 16 P CA 0.282 63.000 63.100 -0.636 0.000 0.788 16 P CB 0.400 31.587 31.700 -0.856 0.000 0.883 17 R N 0.253 120.407 120.500 -0.577 0.000 2.710 17 R HA 0.570 4.910 4.340 -0.000 0.000 0.270 17 R C -1.320 174.892 176.300 -0.147 0.000 1.021 17 R CA -0.914 55.008 56.100 -0.297 0.000 0.889 17 R CB 0.757 30.989 30.300 -0.114 0.000 1.243 17 R HN 0.187 nan 8.270 nan 0.000 0.464 18 I N 2.347 122.936 120.570 0.032 0.000 2.337 18 I HA 0.066 4.236 4.170 -0.000 0.000 0.291 18 I C 1.205 177.338 176.117 0.027 0.000 1.046 18 I CA 0.010 61.355 61.300 0.076 0.000 1.324 18 I CB 1.480 39.580 38.000 0.166 0.000 1.409 18 I HN 0.867 nan 8.210 nan 0.000 0.494 19 E N 7.021 127.213 120.200 -0.013 0.000 2.075 19 E HA -0.011 4.339 4.350 -0.000 0.000 0.190 19 E C 0.046 176.648 176.600 0.003 0.000 0.969 19 E CA 0.736 57.129 56.400 -0.012 0.000 0.815 19 E CB 0.539 30.209 29.700 -0.052 0.000 0.776 19 E HN 0.673 nan 8.360 nan 0.000 0.457 20 K N -0.868 119.526 120.400 -0.009 0.000 2.542 20 K HA 0.428 4.748 4.320 -0.000 0.000 0.259 20 K C -1.438 175.133 176.600 -0.047 0.000 0.932 20 K CA -0.815 55.457 56.287 -0.024 0.000 0.820 20 K CB 2.298 34.782 32.500 -0.027 0.000 1.345 20 K HN -0.158 nan 8.250 nan 0.000 0.432 21 V N 2.414 122.281 119.914 -0.078 0.000 2.325 21 V HA 0.219 4.339 4.120 -0.000 0.000 0.280 21 V C -0.634 175.336 176.094 -0.208 0.000 1.016 21 V CA -0.841 61.380 62.300 -0.131 0.000 0.818 21 V CB 1.439 33.201 31.823 -0.101 0.000 1.019 21 V HN 0.609 nan 8.190 nan 0.000 0.434 22 V N 6.195 125.992 119.914 -0.195 0.000 2.339 22 V HA 0.250 4.370 4.120 -0.000 0.000 0.261 22 V C 0.320 176.286 176.094 -0.214 0.000 1.058 22 V CA -0.492 61.696 62.300 -0.187 0.000 0.897 22 V CB 1.381 33.120 31.823 -0.141 0.000 1.052 22 V HN 0.708 nan 8.190 nan 0.000 0.480 23 V N 3.491 123.247 119.914 -0.262 0.000 2.461 23 V HA 0.634 4.754 4.120 -0.000 0.000 0.275 23 V C -0.227 175.819 176.094 -0.080 0.000 1.047 23 V CA -0.024 62.131 62.300 -0.243 0.000 0.955 23 V CB 1.061 32.643 31.823 -0.402 0.000 0.988 23 V HN 0.987 nan 8.190 nan 0.000 0.471 24 H N 5.734 124.707 119.070 -0.161 0.000 2.996 24 H HA 0.557 5.113 4.556 -0.000 0.000 0.368 24 H C -1.907 173.363 175.328 -0.097 0.000 1.185 24 H CA -1.217 54.758 56.048 -0.121 0.000 1.160 24 H CB 2.319 32.010 29.762 -0.117 0.000 1.820 24 H HN 0.761 nan 8.280 nan 0.000 0.547 25 M N 3.441 122.506 119.600 -0.892 0.000 1.999 25 M HA 0.252 4.732 4.480 -0.000 0.000 0.299 25 M C 0.293 176.126 176.300 -0.778 0.000 0.900 25 M CA -0.680 54.199 55.300 -0.702 0.000 0.904 25 M CB 1.882 34.297 32.600 -0.309 0.000 1.477 25 M HN 0.774 nan 8.290 nan 0.000 0.403 26 G N 3.707 112.059 108.800 -0.747 0.000 2.865 26 G HA2 0.367 4.327 3.960 -0.000 0.000 0.292 26 G HA3 0.367 4.327 3.960 -0.000 0.000 0.292 26 G C 0.622 175.429 174.900 -0.155 0.000 0.800 26 G CA -0.255 44.726 45.100 -0.199 0.000 1.838 26 G HN 0.751 nan 8.290 nan 0.000 0.535 27 I N 1.325 121.779 120.570 -0.192 0.000 2.265 27 I HA 0.187 4.357 4.170 -0.000 0.000 0.225 27 I C 2.086 178.006 176.117 -0.328 0.000 1.061 27 I CA 1.406 62.554 61.300 -0.253 0.000 1.357 27 I CB -0.012 37.816 38.000 -0.286 0.000 1.150 27 I HN 0.496 nan 8.210 nan 0.000 0.402 28 G N -0.694 107.847 108.800 -0.431 0.000 3.290 28 G HA2 0.035 3.995 3.960 -0.000 0.000 0.220 28 G HA3 0.035 3.995 3.960 -0.000 0.000 0.220 28 G C -0.172 174.535 174.900 -0.322 0.000 0.940 28 G CA -0.003 44.890 45.100 -0.346 0.000 0.884 28 G HN 0.761 nan 8.290 nan 0.000 0.649 36 N N 1.908 120.614 118.700 0.009 0.000 2.443 36 N HA -0.003 4.737 4.740 -0.000 0.000 0.184 36 N C 1.319 176.828 175.510 -0.002 0.000 1.037 36 N CA 1.610 54.663 53.050 0.005 0.000 0.896 36 N CB -0.314 38.180 38.487 0.011 0.000 0.959 36 N HN 0.780 nan 8.380 nan 0.000 0.442 37 A N 0.716 123.530 122.820 -0.009 0.000 2.208 37 A HA 0.008 4.328 4.320 -0.000 0.000 0.209 37 A C 1.996 179.565 177.584 -0.025 0.000 1.161 37 A CA 0.173 52.198 52.037 -0.020 0.000 0.782 37 A CB -0.334 18.644 19.000 -0.037 0.000 0.816 37 A HN 0.303 nan 8.150 nan 0.000 0.477 38 E N 0.494 120.682 120.200 -0.021 0.000 2.077 38 E HA -0.195 4.155 4.350 -0.000 0.000 0.193 38 E C 1.041 177.632 176.600 -0.015 0.000 0.989 38 E CA 1.222 57.609 56.400 -0.021 0.000 0.800 38 E CB -0.166 29.523 29.700 -0.017 0.000 0.746 38 E HN 0.573 nan 8.360 nan 0.000 0.452 39 D N 0.995 121.389 120.400 -0.010 0.000 2.149 39 D HA -0.213 4.427 4.640 -0.000 0.000 0.194 39 D C 2.198 178.497 176.300 -0.001 0.000 1.001 39 D CA 1.523 55.520 54.000 -0.005 0.000 0.849 39 D CB -0.418 40.381 40.800 -0.002 0.000 0.939 39 D HN 0.402 nan 8.370 nan 0.000 0.449 40 I N -1.583 118.987 120.570 -0.001 0.000 2.315 40 I HA -0.173 3.997 4.170 -0.000 0.000 0.248 40 I C 2.412 178.538 176.117 0.014 0.000 1.117 40 I CA 0.950 62.254 61.300 0.007 0.000 1.404 40 I CB -0.507 37.497 38.000 0.006 0.000 1.071 40 I HN -0.090 nan 8.210 nan 0.000 0.419 41 L N 1.652 122.875 121.223 -0.000 0.000 2.083 41 L HA -0.061 4.279 4.340 -0.000 0.000 0.209 41 L C 2.852 179.721 176.870 -0.001 0.000 1.083 41 L CA 1.562 56.400 54.840 -0.005 0.000 0.752 41 L CB -1.129 40.908 42.059 -0.035 0.000 0.899 41 L HN 0.449 nan 8.230 nan 0.000 0.433 42 G N -0.425 108.373 108.800 -0.004 0.000 2.432 42 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.219 42 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.219 42 G C 1.427 176.335 174.900 0.014 0.000 1.135 42 G CA 0.506 45.605 45.100 -0.002 0.000 0.767 42 G HN 0.437 nan 8.290 nan 0.000 0.550 43 E N -0.397 119.816 120.200 0.021 0.000 2.086 43 E HA 0.125 4.475 4.350 -0.000 0.000 0.190 43 E C 2.286 178.919 176.600 0.054 0.000 0.975 43 E CA 0.111 56.529 56.400 0.030 0.000 0.813 43 E CB -0.011 29.703 29.700 0.023 0.000 0.768 43 E HN 0.430 nan 8.360 nan 0.000 0.457 44 I N 1.506 122.122 120.570 0.076 0.000 2.546 44 I HA -0.189 3.981 4.170 -0.000 0.000 0.255 44 I C 2.225 178.486 176.117 0.240 0.000 1.163 44 I CA 1.464 62.850 61.300 0.143 0.000 1.457 44 I CB 0.063 38.169 38.000 0.177 0.000 1.092 44 I HN 0.205 nan 8.210 nan 0.000 0.434 45 T N -3.504 111.135 114.554 0.140 0.000 3.045 45 T HA 0.364 4.714 4.350 -0.000 0.000 0.239 45 T C 1.500 176.238 174.700 0.064 0.000 1.008 45 T CA 0.714 62.872 62.100 0.096 0.000 1.143 45 T CB 0.714 69.531 68.868 -0.086 0.000 0.894 45 T HN 0.389 nan 8.240 nan 0.000 0.451 46 G N 1.410 110.230 108.800 0.033 0.000 2.481 46 G HA2 -0.101 3.858 3.960 -0.000 0.000 0.200 46 G HA3 -0.101 3.858 3.960 -0.000 0.000 0.200 46 G C 0.059 174.962 174.900 0.004 0.000 1.012 46 G CA 0.085 45.199 45.100 0.023 0.000 0.676 46 G HN 0.987 nan 8.290 nan 0.000 0.488 47 Q N 0.593 120.386 119.800 -0.011 0.000 2.306 47 Q HA 0.836 5.176 4.340 -0.000 0.000 0.269 47 Q C 0.391 176.377 176.000 -0.023 0.000 1.053 47 Q CA -1.122 54.671 55.803 -0.018 0.000 0.879 47 Q CB 1.248 29.971 28.738 -0.024 0.000 1.344 47 Q HN 0.276 nan 8.270 nan 0.000 0.464 48 M N 1.306 120.893 119.600 -0.021 0.000 2.252 48 M HA 0.182 4.662 4.480 -0.000 0.000 0.321 48 M C -2.009 174.273 176.300 -0.030 0.000 1.070 48 M CA -1.024 54.263 55.300 -0.022 0.000 1.143 48 M CB 0.024 32.613 32.600 -0.018 0.000 1.498 48 M HN 0.576 nan 8.290 nan 0.000 0.445 49 P HA 0.523 nan 4.420 nan 0.000 0.287 49 P C -1.472 175.813 177.300 -0.026 0.000 1.296 49 P CA -0.619 62.462 63.100 -0.032 0.000 0.811 49 P CB 0.910 32.593 31.700 -0.029 0.000 1.211 50 V N -0.183 119.717 119.914 -0.023 0.000 2.760 50 V HA 0.444 4.564 4.120 -0.000 0.000 0.309 50 V C 0.116 176.204 176.094 -0.011 0.000 1.077 50 V CA -1.016 61.273 62.300 -0.018 0.000 0.910 50 V CB 1.766 33.576 31.823 -0.022 0.000 1.008 50 V HN 0.404 nan 8.190 nan 0.000 0.424 51 R N 1.585 122.078 120.500 -0.011 0.000 2.784 51 R HA 0.484 4.824 4.340 -0.000 0.000 0.266 51 R C -0.180 176.118 176.300 -0.004 0.000 1.044 51 R CA 0.018 56.113 56.100 -0.008 0.000 1.151 51 R CB 0.441 30.734 30.300 -0.011 0.000 1.037 51 R HN 0.826 nan 8.270 nan 0.000 0.478 52 T N 2.672 117.227 114.554 0.001 0.000 2.890 52 T HA 0.343 4.693 4.350 -0.000 0.000 0.295 52 T C -0.060 174.638 174.700 -0.005 0.000 0.993 52 T CA -0.829 61.273 62.100 0.003 0.000 0.979 52 T CB 1.748 70.638 68.868 0.037 0.000 0.967 52 T HN 0.224 nan 8.240 nan 0.000 0.441 53 K N 1.426 121.818 120.400 -0.012 0.000 2.148 53 K HA 0.861 5.181 4.320 -0.000 0.000 0.239 53 K C 0.108 176.699 176.600 -0.014 0.000 1.018 53 K CA -0.852 55.427 56.287 -0.014 0.000 0.923 53 K CB 1.100 33.591 32.500 -0.015 0.000 1.117 53 K HN 0.640 nan 8.250 nan 0.000 0.477 54 A N 0.965 123.778 122.820 -0.012 0.000 2.389 54 A HA 0.668 4.988 4.320 -0.000 0.000 0.293 54 A C -1.152 176.427 177.584 -0.008 0.000 1.186 54 A CA -0.672 51.359 52.037 -0.010 0.000 0.828 54 A CB 1.111 20.108 19.000 -0.006 0.000 1.369 54 A HN 0.614 nan 8.150 nan 0.000 0.446 55 K N -0.008 120.389 120.400 -0.005 0.000 2.508 55 K HA 0.672 4.992 4.320 -0.000 0.000 0.260 55 K C -1.348 175.254 176.600 0.003 0.000 0.949 55 K CA -0.800 55.485 56.287 -0.002 0.000 0.834 55 K CB 2.271 34.767 32.500 -0.006 0.000 1.365 55 K HN 0.800 nan 8.250 nan 0.000 0.437 56 R N -0.201 120.303 120.500 0.006 0.000 1.024 56 R HA -0.110 4.230 4.340 -0.000 0.000 0.429 56 R C -1.047 175.265 176.300 0.018 0.000 1.365 56 R CA 0.406 56.513 56.100 0.011 0.000 1.302 56 R CB -0.982 29.324 30.300 0.010 0.000 3.631 56 R HN 0.704 nan 8.270 nan 0.000 0.508 57 T N 2.626 117.194 114.554 0.023 0.000 2.832 57 T HA 0.472 4.822 4.350 -0.000 0.000 0.296 57 T C 0.041 174.764 174.700 0.038 0.000 0.968 57 T CA -0.549 61.572 62.100 0.035 0.000 1.107 57 T CB 1.066 69.956 68.868 0.036 0.000 0.916 57 T HN 0.285 nan 8.240 nan 0.000 0.517 58 V N 2.206 122.152 119.914 0.053 0.000 2.823 58 V HA 0.550 4.670 4.120 -0.000 0.000 0.312 58 V C 1.437 177.575 176.094 0.072 0.000 1.072 58 V CA -0.877 61.455 62.300 0.053 0.000 0.937 58 V CB 1.928 33.781 31.823 0.050 0.000 1.013 58 V HN 0.961 nan 8.190 nan 0.000 0.430 59 G N 1.284 110.115 108.800 0.052 0.000 2.470 59 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.220 59 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.220 59 G C 0.706 175.644 174.900 0.064 0.000 1.121 59 G CA 0.727 45.853 45.100 0.043 0.000 0.766 59 G HN 0.938 nan 8.290 nan 0.000 0.553 60 E N -0.265 119.987 120.200 0.086 0.000 2.705 60 E HA 0.162 4.512 4.350 -0.000 0.000 0.272 60 E C 0.195 176.929 176.600 0.224 0.000 1.528 60 E CA -0.901 55.569 56.400 0.117 0.000 1.750 60 E CB -1.102 28.651 29.700 0.090 0.000 1.439 60 E HN 0.383 nan 8.360 nan 0.000 0.449 61 F N 0.794 120.759 119.950 0.024 0.000 3.090 61 F HA -0.234 4.293 4.527 -0.000 0.000 0.282 61 F C -0.865 174.954 175.800 0.030 0.000 0.923 61 F CA -0.001 58.014 58.000 0.025 0.000 0.977 61 F CB -0.466 38.549 39.000 0.026 0.000 0.954 61 F HN 0.272 nan 8.300 nan 0.000 0.695 62 D N 1.461 121.988 120.400 0.212 0.000 2.551 62 D HA 0.276 4.916 4.640 -0.000 0.000 0.294 62 D C 1.121 177.473 176.300 0.087 0.000 1.201 62 D CA -0.122 53.932 54.000 0.091 0.000 0.941 62 D CB 0.019 40.858 40.800 0.065 0.000 0.995 62 D HN 0.499 nan 8.370 nan 0.000 0.502 63 I N -2.402 118.228 120.570 0.101 0.000 3.462 63 I HA 0.271 4.441 4.170 -0.000 0.000 0.290 63 I C 1.044 177.184 176.117 0.039 0.000 1.236 63 I CA -0.230 61.122 61.300 0.086 0.000 1.418 63 I CB 0.316 38.397 38.000 0.136 0.000 1.102 63 I HN -0.142 nan 8.210 nan 0.000 0.441 64 R N 2.725 123.230 120.500 0.009 0.000 2.267 64 R HA 0.065 4.405 4.340 -0.000 0.000 0.319 64 R C 1.090 177.387 176.300 -0.005 0.000 1.067 64 R CA 0.051 56.145 56.100 -0.008 0.000 0.936 64 R CB 0.870 31.148 30.300 -0.038 0.000 1.006 64 R HN 0.373 nan 8.270 nan 0.000 0.452 65 E N 3.052 123.250 120.200 -0.002 0.000 1.999 65 E HA -0.067 4.283 4.350 -0.000 0.000 0.194 65 E C 0.244 176.839 176.600 -0.008 0.000 0.995 65 E CA 1.107 57.505 56.400 -0.002 0.000 0.825 65 E CB -0.178 29.522 29.700 -0.001 0.000 0.777 65 E HN 0.774 nan 8.360 nan 0.000 0.459 66 G N 1.739 110.533 108.800 -0.010 0.000 2.444 66 G HA2 0.272 4.232 3.960 -0.000 0.000 0.303 66 G HA3 0.272 4.232 3.960 -0.000 0.000 0.303 66 G C -1.250 173.640 174.900 -0.017 0.000 1.032 66 G CA 0.015 45.107 45.100 -0.013 0.000 1.137 66 G HN 0.399 nan 8.290 nan 0.000 0.430 67 D N 1.534 121.923 120.400 -0.018 0.000 2.745 67 D HA 0.240 4.880 4.640 -0.000 0.000 0.221 67 D C -3.292 172.997 176.300 -0.019 0.000 1.237 67 D CA -1.847 52.139 54.000 -0.022 0.000 0.781 67 D CB 0.956 41.737 40.800 -0.032 0.000 1.575 67 D HN 0.047 nan 8.370 nan 0.000 0.482 68 P HA 0.220 nan 4.420 nan 0.000 0.260 68 P C 0.169 177.457 177.300 -0.020 0.000 1.185 68 P CA 0.202 63.294 63.100 -0.015 0.000 0.763 68 P CB 0.612 32.306 31.700 -0.011 0.000 0.776 69 I N 1.371 121.925 120.570 -0.027 0.000 4.706 69 I HA 0.264 4.433 4.170 -0.000 0.000 0.321 69 I C 1.087 177.167 176.117 -0.062 0.000 1.249 69 I CA 0.266 61.534 61.300 -0.053 0.000 1.321 69 I CB 0.820 38.798 38.000 -0.036 0.000 1.342 69 I HN 0.440 nan 8.210 nan 0.000 0.463 70 G N 0.725 109.514 108.800 -0.017 0.000 2.827 70 G HA2 0.816 4.776 3.960 -0.000 0.000 0.296 70 G HA3 0.816 4.776 3.960 -0.000 0.000 0.296 70 G C -1.893 173.013 174.900 0.010 0.000 1.362 70 G CA -0.078 45.016 45.100 -0.010 0.000 0.809 70 G HN 0.158 nan 8.290 nan 0.000 0.522 71 A N -0.471 122.363 122.820 0.023 0.000 2.574 71 A HA 0.862 5.182 4.320 -0.000 0.000 0.297 71 A C -0.737 176.887 177.584 0.067 0.000 1.062 71 A CA -0.360 51.690 52.037 0.022 0.000 0.686 71 A CB 1.919 20.903 19.000 -0.026 0.000 1.285 71 A HN 1.309 nan 8.150 nan 0.000 0.403 72 K N -0.411 120.012 120.400 0.038 0.000 2.495 72 K HA 0.872 5.192 4.320 -0.000 0.000 0.268 72 K C -1.748 174.827 176.600 -0.042 0.000 1.008 72 K CA -0.892 55.408 56.287 0.022 0.000 0.882 72 K CB 2.264 34.777 32.500 0.021 0.000 1.443 72 K HN 0.634 nan 8.250 nan 0.000 0.447 73 V N 1.195 121.059 119.914 -0.084 0.000 2.610 73 V HA 0.288 4.408 4.120 -0.000 0.000 0.298 73 V C -0.968 175.041 176.094 -0.141 0.000 1.067 73 V CA -0.724 61.509 62.300 -0.112 0.000 0.894 73 V CB 1.821 33.558 31.823 -0.143 0.000 1.015 73 V HN 0.965 nan 8.190 nan 0.000 0.432 74 T N 3.721 118.211 114.554 -0.106 0.000 2.727 74 T HA 0.737 5.087 4.350 -0.000 0.000 0.298 74 T C -0.463 174.179 174.700 -0.097 0.000 0.942 74 T CA -0.396 61.643 62.100 -0.101 0.000 0.997 74 T CB 0.444 69.272 68.868 -0.067 0.000 0.917 74 T HN 0.364 nan 8.240 nan 0.000 0.487 75 L N 3.825 124.974 121.223 -0.123 0.000 2.307 75 L HA 0.627 4.967 4.340 -0.000 0.000 0.282 75 L C 0.745 177.588 176.870 -0.045 0.000 1.051 75 L CA -0.880 53.904 54.840 -0.094 0.000 0.804 75 L CB 1.248 43.222 42.059 -0.143 0.000 1.197 75 L HN 0.557 nan 8.230 nan 0.000 0.431 76 R N 2.043 122.532 120.500 -0.018 0.000 2.744 76 R HA 0.411 4.751 4.340 -0.000 0.000 0.279 76 R C -0.764 175.546 176.300 0.018 0.000 0.977 76 R CA -0.815 55.287 56.100 0.004 0.000 0.906 76 R CB 2.060 32.362 30.300 0.004 0.000 1.197 76 R HN 0.734 nan 8.270 nan 0.000 0.463 77 D N 1.006 121.424 120.400 0.030 0.000 3.955 77 D HA -0.276 4.364 4.640 -0.000 0.000 0.142 77 D C 0.837 177.164 176.300 0.044 0.000 0.877 77 D CA 1.840 55.862 54.000 0.037 0.000 1.100 77 D CB -0.267 40.550 40.800 0.028 0.000 0.533 77 D HN 0.723 nan 8.370 nan 0.000 0.546 78 E N 0.124 120.347 120.200 0.037 0.000 2.072 78 E HA -0.111 4.239 4.350 -0.000 0.000 0.191 78 E C 2.206 178.835 176.600 0.047 0.000 0.985 78 E CA 1.097 57.520 56.400 0.039 0.000 0.801 78 E CB -0.124 29.594 29.700 0.029 0.000 0.750 78 E HN 0.350 nan 8.360 nan 0.000 0.452 79 M N 0.432 120.056 119.600 0.039 0.000 2.267 79 M HA -0.137 4.343 4.480 -0.000 0.000 0.263 79 M C 2.322 178.663 176.300 0.068 0.000 1.063 79 M CA 1.142 56.468 55.300 0.043 0.000 1.090 79 M CB -0.881 31.727 32.600 0.014 0.000 1.392 79 M HN 0.121 nan 8.290 nan 0.000 0.422 80 A N 0.128 122.984 122.820 0.062 0.000 1.855 80 A HA -0.100 4.220 4.320 -0.000 0.000 0.213 80 A C 2.110 179.787 177.584 0.155 0.000 1.195 80 A CA 1.155 53.244 52.037 0.086 0.000 0.610 80 A CB -0.495 18.540 19.000 0.060 0.000 0.837 80 A HN 0.493 nan 8.150 nan 0.000 0.444 81 E N 0.004 120.273 120.200 0.114 0.000 2.031 81 E HA -0.206 4.144 4.350 -0.000 0.000 0.193 81 E C 1.924 178.573 176.600 0.082 0.000 0.994 81 E CA 1.369 57.827 56.400 0.097 0.000 0.800 81 E CB -0.263 29.474 29.700 0.061 0.000 0.752 81 E HN 0.687 nan 8.360 nan 0.000 0.447 82 E N -0.040 120.204 120.200 0.074 0.000 2.219 82 E HA -0.214 4.136 4.350 -0.000 0.000 0.198 82 E C 1.738 178.388 176.600 0.084 0.000 0.998 82 E CA 0.872 57.304 56.400 0.053 0.000 0.818 82 E CB -0.154 29.577 29.700 0.052 0.000 0.741 82 E HN 0.226 nan 8.360 nan 0.000 0.477 83 F N 0.739 120.690 119.950 0.003 0.000 2.149 83 F HA -0.019 4.508 4.527 -0.000 0.000 0.294 83 F C 1.845 177.662 175.800 0.029 0.000 1.095 83 F CA 0.869 58.875 58.000 0.010 0.000 1.276 83 F CB -0.040 38.963 39.000 0.005 0.000 1.023 83 F HN -0.126 nan 8.300 nan 0.000 0.480 84 L N 0.271 121.572 121.223 0.130 0.000 2.191 84 L HA -0.217 4.123 4.340 -0.000 0.000 0.212 84 L C 2.308 179.146 176.870 -0.053 0.000 1.103 84 L CA 1.139 56.017 54.840 0.064 0.000 0.769 84 L CB -0.763 41.415 42.059 0.199 0.000 0.908 84 L HN 0.285 nan 8.230 nan 0.000 0.438 85 Q N -0.640 119.111 119.800 -0.081 0.000 2.364 85 Q HA -0.155 4.185 4.340 -0.000 0.000 0.209 85 Q C 1.686 177.605 176.000 -0.136 0.000 0.977 85 Q CA 1.855 57.579 55.803 -0.133 0.000 0.885 85 Q CB -0.011 28.640 28.738 -0.146 0.000 0.941 85 Q HN 0.639 nan 8.270 nan 0.000 0.464 86 T N -4.707 109.740 114.554 -0.177 0.000 2.975 86 T HA 0.428 4.778 4.350 -0.000 0.000 0.261 86 T C 1.506 176.067 174.700 -0.231 0.000 0.984 86 T CA 0.236 62.228 62.100 -0.181 0.000 0.911 86 T CB 0.532 69.295 68.868 -0.175 0.000 1.127 86 T HN 0.152 nan 8.240 nan 0.000 0.514 87 A N 1.574 124.201 122.820 -0.321 0.000 1.924 87 A HA 0.464 4.784 4.320 -0.000 0.000 0.211 87 A C 2.122 179.712 177.584 0.010 0.000 1.198 87 A CA 0.296 52.179 52.037 -0.256 0.000 0.657 87 A CB -0.657 18.001 19.000 -0.569 0.000 0.852 87 A HN 0.392 nan 8.150 nan 0.000 0.454 88 L N -0.257 120.966 121.223 -0.001 0.000 2.046 88 L HA -0.114 4.226 4.340 -0.000 0.000 0.208 88 L C -0.647 176.153 176.870 -0.115 0.000 1.077 88 L CA 1.407 56.204 54.840 -0.071 0.000 0.747 88 L CB -1.365 40.697 42.059 0.006 0.000 0.896 88 L HN 0.226 nan 8.230 nan 0.000 0.432 89 P HA -0.133 nan 4.420 nan 0.000 0.228 89 P C 1.274 178.541 177.300 -0.055 0.000 1.151 89 P CA 1.162 64.229 63.100 -0.055 0.000 0.770 89 P CB 0.067 31.741 31.700 -0.044 0.000 0.786 90 L N -2.835 118.356 121.223 -0.054 0.000 2.628 90 L HA 0.343 4.683 4.340 -0.000 0.000 0.229 90 L C 0.961 177.817 176.870 -0.024 0.000 1.137 90 L CA -0.396 54.432 54.840 -0.020 0.000 0.909 90 L CB -0.228 41.840 42.059 0.014 0.000 1.137 90 L HN -0.087 nan 8.230 nan 0.000 0.470 91 A N 0.048 122.794 122.820 -0.124 0.000 2.486 91 A HA 0.679 4.999 4.320 -0.000 0.000 0.289 91 A C -0.776 176.716 177.584 -0.152 0.000 1.176 91 A CA -0.495 51.433 52.037 -0.180 0.000 0.757 91 A CB 1.273 19.937 19.000 -0.560 0.000 1.337 91 A HN 0.182 nan 8.150 nan 0.000 0.423 92 E N 1.290 121.427 120.200 -0.104 0.000 2.593 92 E HA 0.337 4.687 4.350 -0.000 0.000 0.232 92 E C -1.143 175.438 176.600 -0.033 0.000 1.026 92 E CA -0.252 56.115 56.400 -0.054 0.000 0.772 92 E CB 0.960 30.651 29.700 -0.014 0.000 1.310 92 E HN 0.525 nan 8.360 nan 0.000 0.413 93 L N 2.058 123.252 121.223 -0.048 0.000 2.540 93 L HA 0.190 4.530 4.340 -0.000 0.000 0.276 93 L C 0.545 177.466 176.870 0.086 0.000 1.212 93 L CA 0.133 54.992 54.840 0.033 0.000 0.893 93 L CB 0.076 42.155 42.059 0.034 0.000 1.138 93 L HN 0.445 nan 8.230 nan 0.000 0.491 94 A N 2.745 125.654 122.820 0.148 0.000 2.309 94 A HA 0.609 4.928 4.320 -0.000 0.000 0.317 94 A C 0.868 178.587 177.584 0.225 0.000 1.134 94 A CA -0.416 51.706 52.037 0.141 0.000 0.866 94 A CB 1.164 20.232 19.000 0.113 0.000 1.329 94 A HN 0.741 nan 8.150 nan 0.000 0.477 95 T N 0.602 115.241 114.554 0.141 0.000 2.809 95 T HA -0.086 4.264 4.350 -0.000 0.000 0.260 95 T C 2.090 176.907 174.700 0.195 0.000 1.039 95 T CA 2.004 64.175 62.100 0.119 0.000 1.141 95 T CB -0.369 68.522 68.868 0.037 0.000 0.869 95 T HN 0.925 nan 8.240 nan 0.000 0.437 96 S N 1.715 117.507 115.700 0.154 0.000 2.481 96 S HA -0.035 4.435 4.470 -0.000 0.000 0.231 96 S C 1.692 176.398 174.600 0.178 0.000 0.996 96 S CA 0.441 58.727 58.200 0.144 0.000 0.942 96 S CB -0.508 62.749 63.200 0.095 0.000 0.768 96 S HN 0.466 nan 8.310 nan 0.000 0.520 97 Q N 0.195 120.124 119.800 0.215 0.000 2.491 97 Q HA 0.236 4.576 4.340 -0.000 0.000 0.214 97 Q C -1.027 175.013 176.000 0.067 0.000 0.970 97 Q CA 0.194 56.085 55.803 0.147 0.000 0.960 97 Q CB -0.136 28.682 28.738 0.133 0.000 0.996 97 Q HN 0.564 nan 8.270 nan 0.000 0.524 98 F N 0.203 120.223 119.950 0.118 0.000 2.469 98 F HA 0.201 4.728 4.527 -0.000 0.000 0.332 98 F C 0.581 176.440 175.800 0.099 0.000 1.103 98 F CA -1.299 56.775 58.000 0.124 0.000 0.979 98 F CB 1.168 40.200 39.000 0.054 0.000 1.137 98 F HN -0.134 nan 8.300 nan 0.000 0.463 99 D N 1.632 122.180 120.400 0.247 0.000 2.362 99 D HA 0.004 4.644 4.640 -0.000 0.000 0.242 99 D C 0.338 176.739 176.300 0.168 0.000 1.132 99 D CA 0.150 54.248 54.000 0.163 0.000 0.907 99 D CB 1.265 42.141 40.800 0.125 0.000 1.195 99 D HN 0.624 nan 8.370 nan 0.000 0.429 100 D N 0.323 120.790 120.400 0.112 0.000 2.264 100 D HA -0.092 4.548 4.640 -0.000 0.000 0.208 100 D C 1.122 177.471 176.300 0.083 0.000 0.966 100 D CA 1.107 55.161 54.000 0.089 0.000 0.864 100 D CB 0.192 41.032 40.800 0.066 0.000 0.933 100 D HN 0.314 nan 8.370 nan 0.000 0.499 101 T N -0.671 113.936 114.554 0.087 0.000 3.188 101 T HA 0.326 4.676 4.350 -0.000 0.000 0.250 101 T C 1.242 175.991 174.700 0.082 0.000 1.077 101 T CA 0.356 62.498 62.100 0.070 0.000 0.967 101 T CB 0.316 69.220 68.868 0.060 0.000 1.006 101 T HN 0.279 nan 8.240 nan 0.000 0.552 102 G N 2.022 110.907 108.800 0.140 0.000 2.248 102 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.263 102 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.263 102 G C -0.333 174.744 174.900 0.296 0.000 1.082 102 G CA -0.419 44.807 45.100 0.210 0.000 0.863 102 G HN 0.575 nan 8.290 nan 0.000 0.495 103 N N -0.969 117.908 118.700 0.296 0.000 2.545 103 N HA 0.904 5.643 4.740 -0.000 0.000 0.289 103 N C -0.453 175.196 175.510 0.232 0.000 1.279 103 N CA -0.623 52.590 53.050 0.271 0.000 0.824 103 N CB 1.607 40.161 38.487 0.112 0.000 1.395 103 N HN 0.625 nan 8.380 nan 0.000 0.526 104 F N -2.482 117.335 119.950 -0.221 0.000 2.688 104 F HA 0.654 5.181 4.527 -0.000 0.000 0.308 104 F C -1.224 174.484 175.800 -0.153 0.000 1.117 104 F CA -0.956 56.810 58.000 -0.389 0.000 0.976 104 F CB 1.495 39.852 39.000 -1.070 0.000 1.291 104 F HN 0.343 nan 8.300 nan 0.000 0.439 105 S N 3.183 118.786 115.700 -0.162 0.000 2.521 105 S HA 0.865 5.335 4.470 -0.000 0.000 0.295 105 S C -1.287 173.308 174.600 -0.009 0.000 1.098 105 S CA -0.552 57.518 58.200 -0.215 0.000 0.999 105 S CB 1.088 64.197 63.200 -0.151 0.000 1.034 105 S HN 0.915 nan 8.310 nan 0.000 0.483 106 F N 1.642 121.516 119.950 -0.127 0.000 2.601 106 F HA 0.928 5.455 4.527 -0.000 0.000 0.309 106 F C 0.136 175.926 175.800 -0.017 0.000 1.089 106 F CA -0.093 57.886 58.000 -0.035 0.000 0.940 106 F CB 1.050 40.059 39.000 0.014 0.000 1.273 106 F HN 1.043 nan 8.300 nan 0.000 0.450 129 D N 4.101 124.435 120.400 -0.110 0.000 2.193 129 D HA 0.603 5.243 4.640 -0.000 0.000 0.249 129 D C -0.772 175.392 176.300 -0.227 0.000 1.034 129 D CA -0.170 53.747 54.000 -0.139 0.000 0.902 129 D CB 2.993 43.774 40.800 -0.031 0.000 1.182 129 D HN 0.239 nan 8.370 nan 0.000 0.436 130 V N 2.045 121.685 119.914 -0.456 0.000 2.462 130 V HA 0.217 4.336 4.120 -0.000 0.000 0.288 130 V C -0.244 175.438 176.094 -0.686 0.000 1.020 130 V CA -0.537 61.424 62.300 -0.565 0.000 0.857 130 V CB 1.805 33.200 31.823 -0.713 0.000 1.013 130 V HN 0.522 nan 8.190 nan 0.000 0.431 131 T N 4.020 118.316 114.554 -0.430 0.000 2.859 131 T HA 0.689 5.039 4.350 -0.000 0.000 0.281 131 T C -0.333 174.157 174.700 -0.351 0.000 1.005 131 T CA -0.562 61.295 62.100 -0.404 0.000 1.025 131 T CB 2.040 70.756 68.868 -0.254 0.000 0.977 131 T HN 0.302 nan 8.240 nan 0.000 0.458 132 V N 3.359 123.023 119.914 -0.416 0.000 2.407 132 V HA 0.397 4.517 4.120 -0.000 0.000 0.291 132 V C 0.097 176.168 176.094 -0.038 0.000 1.018 132 V CA -1.036 61.145 62.300 -0.199 0.000 0.842 132 V CB 1.418 33.151 31.823 -0.151 0.000 0.996 132 V HN 0.874 nan 8.190 nan 0.000 0.426 133 N N 5.396 124.082 118.700 -0.023 0.000 2.420 133 N HA 0.472 5.212 4.740 -0.000 0.000 0.249 133 N C -1.138 174.359 175.510 -0.023 0.000 1.033 133 N CA -0.358 52.676 53.050 -0.026 0.000 0.944 133 N CB 0.907 39.358 38.487 -0.060 0.000 1.113 133 N HN 0.593 nan 8.380 nan 0.000 0.502 134 L N 3.084 124.306 121.223 -0.001 0.000 2.325 134 L HA 0.695 5.035 4.340 -0.000 0.000 0.278 134 L C -0.060 176.706 176.870 -0.173 0.000 1.023 134 L CA -0.719 54.095 54.840 -0.044 0.000 0.811 134 L CB 1.857 43.956 42.059 0.067 0.000 1.249 134 L HN 0.214 nan 8.230 nan 0.000 0.431 135 V N 2.367 122.140 119.914 -0.234 0.000 3.300 135 V HA 0.432 4.552 4.120 -0.000 0.000 0.289 135 V C -1.142 174.831 176.094 -0.201 0.000 1.533 135 V CA -0.705 61.433 62.300 -0.270 0.000 1.059 135 V CB 2.929 34.425 31.823 -0.546 0.000 1.161 135 V HN 0.750 nan 8.190 nan 0.000 0.462 136 R N 2.500 122.926 120.500 -0.123 0.000 2.532 136 R HA 0.382 4.722 4.340 -0.000 0.000 0.272 136 R C -1.951 174.388 176.300 0.064 0.000 1.032 136 R CA -1.440 54.613 56.100 -0.079 0.000 1.089 136 R CB 0.632 30.804 30.300 -0.214 0.000 1.098 136 R HN 0.500 nan 8.270 nan 0.000 0.526 137 P HA -0.189 nan 4.420 nan 0.000 0.223 137 P C 0.438 177.806 177.300 0.113 0.000 1.138 137 P CA 1.262 64.407 63.100 0.074 0.000 0.787 137 P CB 0.147 31.873 31.700 0.044 0.000 0.752 138 G N -3.232 105.678 108.800 0.182 0.000 3.993 138 G HA2 -0.042 3.918 3.960 -0.000 0.000 0.294 138 G HA3 -0.042 3.918 3.960 -0.000 0.000 0.294 138 G C 0.551 175.535 174.900 0.140 0.000 1.043 138 G CA -0.189 44.974 45.100 0.104 0.000 0.839 138 G HN 0.076 nan 8.290 nan 0.000 0.516 139 Y N 1.421 121.743 120.300 0.038 0.000 2.333 139 Y HA -0.100 4.450 4.550 -0.000 0.000 0.290 139 Y C 2.619 178.523 175.900 0.007 0.000 1.144 139 Y CA 1.320 59.437 58.100 0.028 0.000 1.228 139 Y CB 0.035 38.510 38.460 0.026 0.000 0.985 139 Y HN 0.323 nan 8.280 nan 0.000 0.542 140 R N -0.421 120.104 120.500 0.042 0.000 2.170 140 R HA -0.152 4.188 4.340 -0.000 0.000 0.242 140 R C 1.744 177.987 176.300 -0.094 0.000 1.145 140 R CA 1.597 57.672 56.100 -0.040 0.000 0.984 140 R CB -0.445 29.855 30.300 0.001 0.000 0.869 140 R HN 0.286 nan 8.270 nan 0.000 0.455 141 V N 0.574 120.437 119.914 -0.085 0.000 2.594 141 V HA -0.181 3.939 4.120 -0.000 0.000 0.253 141 V C 2.109 178.126 176.094 -0.129 0.000 1.069 141 V CA 1.881 64.127 62.300 -0.090 0.000 1.082 141 V CB -0.372 31.405 31.823 -0.076 0.000 0.680 141 V HN 0.543 nan 8.190 nan 0.000 0.469 142 A N -1.663 121.025 122.820 -0.219 0.000 2.348 142 A HA 0.168 4.488 4.320 -0.000 0.000 0.224 142 A C 1.961 179.375 177.584 -0.283 0.000 1.227 142 A CA 0.135 52.018 52.037 -0.256 0.000 0.885 142 A CB 0.061 18.863 19.000 -0.330 0.000 0.933 142 A HN 0.309 nan 8.150 nan 0.000 0.506 143 K N 0.348 120.587 120.400 -0.268 0.000 2.370 143 K HA 0.096 4.416 4.320 -0.000 0.000 0.194 143 K C 0.819 177.355 176.600 -0.107 0.000 1.070 143 K CA 0.123 56.293 56.287 -0.195 0.000 0.998 143 K CB 0.223 32.608 32.500 -0.191 0.000 0.911 143 K HN 0.756 nan 8.250 nan 0.000 0.533 144 R N 1.068 121.513 120.500 -0.091 0.000 2.726 144 R HA 0.148 4.488 4.340 -0.000 0.000 0.272 144 R C -0.013 176.256 176.300 -0.053 0.000 1.097 144 R CA -0.157 55.908 56.100 -0.059 0.000 1.198 144 R CB 0.408 30.679 30.300 -0.049 0.000 1.114 144 R HN -0.266 nan 8.270 nan 0.000 0.550 145 D N 0.508 120.884 120.400 -0.039 0.000 2.106 145 D HA -0.067 4.573 4.640 -0.000 0.000 0.203 145 D C -0.095 176.185 176.300 -0.032 0.000 0.977 145 D CA 1.408 55.388 54.000 -0.034 0.000 0.844 145 D CB 0.008 40.792 40.800 -0.026 0.000 1.002 145 D HN 0.517 nan 8.370 nan 0.000 0.461 146 K N 0.346 120.729 120.400 -0.028 0.000 2.249 146 K HA 0.573 4.893 4.320 -0.000 0.000 0.280 146 K C 0.410 176.993 176.600 -0.029 0.000 1.033 146 K CA -0.060 56.212 56.287 -0.026 0.000 0.946 146 K CB 1.529 34.017 32.500 -0.021 0.000 1.005 146 K HN 0.033 nan 8.250 nan 0.000 0.469 147 A N 1.080 123.883 122.820 -0.027 0.000 2.798 147 A HA -0.221 4.099 4.320 -0.000 0.000 0.282 147 A C 0.524 178.086 177.584 -0.037 0.000 1.464 147 A CA 1.028 53.048 52.037 -0.029 0.000 0.844 147 A CB -2.686 16.299 19.000 -0.026 0.000 1.006 147 A HN 0.990 nan 8.150 nan 0.000 0.577 148 S N -1.275 114.400 115.700 -0.042 0.000 2.573 148 S HA 0.630 5.100 4.470 -0.000 0.000 0.277 148 S C 0.111 174.680 174.600 -0.052 0.000 1.346 148 S CA 0.558 58.725 58.200 -0.055 0.000 1.034 148 S CB 1.276 64.439 63.200 -0.062 0.000 0.879 148 S HN 0.978 nan 8.310 nan 0.000 0.528 149 R N -0.099 120.364 120.500 -0.062 0.000 2.663 149 R HA 0.453 4.793 4.340 -0.000 0.000 0.267 149 R C -1.143 175.122 176.300 -0.057 0.000 1.038 149 R CA -0.326 55.744 56.100 -0.051 0.000 0.886 149 R CB 2.121 32.395 30.300 -0.042 0.000 1.249 149 R HN 0.771 nan 8.270 nan 0.000 0.463 150 S N 2.702 118.380 115.700 -0.037 0.000 2.548 150 S HA 0.314 4.784 4.470 -0.000 0.000 0.277 150 S C 0.276 174.874 174.600 -0.004 0.000 1.315 150 S CA -0.638 57.548 58.200 -0.023 0.000 1.050 150 S CB 0.329 63.526 63.200 -0.006 0.000 0.918 150 S HN 0.332 nan 8.310 nan 0.000 0.497 151 I N 6.351 126.935 120.570 0.023 0.000 2.598 151 I HA 0.194 4.364 4.170 -0.000 0.000 0.284 151 I C -1.816 174.347 176.117 0.077 0.000 1.140 151 I CA -2.202 59.137 61.300 0.066 0.000 1.420 151 I CB -0.281 37.817 38.000 0.163 0.000 1.387 151 I HN 0.465 nan 8.210 nan 0.000 0.553 152 P HA 0.054 nan 4.420 nan 0.000 0.268 152 P C 1.134 178.492 177.300 0.095 0.000 1.208 152 P CA -0.023 63.119 63.100 0.070 0.000 0.777 152 P CB 0.378 32.116 31.700 0.063 0.000 0.875 153 T N -0.167 114.429 114.554 0.071 0.000 2.737 153 T HA -0.233 4.117 4.350 -0.000 0.000 0.269 153 T C 1.225 175.967 174.700 0.070 0.000 1.040 153 T CA 1.413 63.552 62.100 0.065 0.000 1.142 153 T CB -0.581 68.316 68.868 0.047 0.000 0.861 153 T HN 0.266 nan 8.240 nan 0.000 0.456 154 K N 0.491 120.938 120.400 0.078 0.000 2.097 154 K HA 0.012 4.332 4.320 -0.000 0.000 0.205 154 K C 2.169 178.822 176.600 0.089 0.000 1.050 154 K CA 1.333 57.665 56.287 0.075 0.000 0.938 154 K CB -0.612 31.936 32.500 0.080 0.000 0.718 154 K HN 0.540 nan 8.250 nan 0.000 0.442 155 H N 0.316 119.407 119.070 0.036 0.000 2.551 155 H HA 0.176 4.732 4.556 -0.000 0.000 0.266 155 H C -0.133 175.219 175.328 0.039 0.000 0.977 155 H CA 0.006 56.077 56.048 0.038 0.000 1.163 155 H CB 0.390 30.178 29.762 0.044 0.000 1.381 155 H HN -0.119 nan 8.280 nan 0.000 0.581 156 R N 0.837 121.391 120.500 0.091 0.000 2.594 156 R HA 0.081 4.421 4.340 -0.000 0.000 0.272 156 R C -0.409 175.885 176.300 -0.009 0.000 1.074 156 R CA -0.640 55.494 56.100 0.058 0.000 1.105 156 R CB 0.614 30.957 30.300 0.072 0.000 1.008 156 R HN 0.173 nan 8.270 nan 0.000 0.472 157 L N 2.533 123.740 121.223 -0.026 0.000 2.417 157 L HA 0.131 4.471 4.340 -0.000 0.000 0.268 157 L C -0.299 176.570 176.870 -0.003 0.000 1.158 157 L CA 0.255 55.071 54.840 -0.041 0.000 0.819 157 L CB 0.510 42.536 42.059 -0.054 0.000 1.112 157 L HN 0.494 nan 8.230 nan 0.000 0.458 158 N N 4.246 122.940 118.700 -0.009 0.000 2.472 158 N HA 0.467 5.207 4.740 -0.000 0.000 0.289 158 N C -2.087 173.422 175.510 -0.003 0.000 1.156 158 N CA -1.257 51.794 53.050 0.001 0.000 0.940 158 N CB 0.898 39.378 38.487 -0.012 0.000 1.200 158 N HN 0.360 nan 8.380 nan 0.000 0.511 159 P HA -0.160 nan 4.420 nan 0.000 0.215 159 P C 0.643 177.822 177.300 -0.201 0.000 1.153 159 P CA 1.437 64.513 63.100 -0.041 0.000 0.853 159 P CB 0.168 31.869 31.700 0.001 0.000 0.788 160 A N -0.047 122.692 122.820 -0.134 0.000 1.865 160 A HA -0.255 4.065 4.320 -0.000 0.000 0.217 160 A C 1.914 179.423 177.584 -0.126 0.000 1.191 160 A CA 2.422 54.373 52.037 -0.143 0.000 0.623 160 A CB -1.719 17.232 19.000 -0.082 0.000 0.826 160 A HN 0.136 nan 8.150 nan 0.000 0.444 161 D N -0.426 119.930 120.400 -0.074 0.000 2.263 161 D HA 0.076 4.716 4.640 -0.000 0.000 0.208 161 D C 2.031 178.319 176.300 -0.019 0.000 0.971 161 D CA 1.155 55.132 54.000 -0.039 0.000 0.867 161 D CB -0.040 40.741 40.800 -0.033 0.000 0.929 161 D HN 0.488 nan 8.370 nan 0.000 0.492 162 A N -0.041 122.747 122.820 -0.053 0.000 1.898 162 A HA -0.040 4.280 4.320 -0.000 0.000 0.214 162 A C 2.285 179.815 177.584 -0.090 0.000 1.183 162 A CA 0.523 52.567 52.037 0.012 0.000 0.622 162 A CB -0.506 18.554 19.000 0.099 0.000 0.824 162 A HN 0.105 nan 8.150 nan 0.000 0.444 163 V N 0.274 119.960 119.914 -0.380 0.000 2.255 163 V HA -0.279 3.841 4.120 -0.000 0.000 0.247 163 V C 3.073 179.055 176.094 -0.186 0.000 1.051 163 V CA 2.016 64.040 62.300 -0.461 0.000 1.018 163 V CB -1.422 30.088 31.823 -0.521 0.000 0.641 163 V HN 0.601 nan 8.190 nan 0.000 0.445 164 A N 0.023 122.776 122.820 -0.113 0.000 1.859 164 A HA -0.310 4.010 4.320 -0.000 0.000 0.217 164 A C 2.142 179.732 177.584 0.010 0.000 1.198 164 A CA 2.426 54.437 52.037 -0.043 0.000 0.629 164 A CB -0.955 18.037 19.000 -0.014 0.000 0.830 164 A HN 0.542 nan 8.150 nan 0.000 0.446 165 F N 0.697 120.612 119.950 -0.058 0.000 2.091 165 F HA -0.227 4.300 4.527 -0.000 0.000 0.299 165 F C 1.999 177.800 175.800 0.002 0.000 1.103 165 F CA 2.117 60.106 58.000 -0.019 0.000 1.228 165 F CB -0.284 38.713 39.000 -0.004 0.000 0.984 165 F HN 0.218 nan 8.300 nan 0.000 0.477 166 I N -0.004 120.517 120.570 -0.082 0.000 2.286 166 I HA -0.231 3.939 4.170 -0.000 0.000 0.245 166 I C 2.454 178.483 176.117 -0.147 0.000 1.104 166 I CA 1.600 62.809 61.300 -0.152 0.000 1.397 166 I CB -0.727 37.283 38.000 0.017 0.000 1.072 166 I HN 0.235 nan 8.210 nan 0.000 0.417 167 E N 0.643 120.773 120.200 -0.116 0.000 2.160 167 E HA -0.251 4.099 4.350 -0.000 0.000 0.195 167 E C 1.790 178.322 176.600 -0.113 0.000 0.991 167 E CA 1.107 57.446 56.400 -0.101 0.000 0.810 167 E CB 0.036 29.675 29.700 -0.101 0.000 0.742 167 E HN 0.237 nan 8.360 nan 0.000 0.466 168 S N -0.091 115.522 115.700 -0.146 0.000 2.906 168 S HA 0.016 4.486 4.470 -0.000 0.000 0.234 168 S C -0.601 173.891 174.600 -0.180 0.000 0.973 168 S CA 0.230 58.338 58.200 -0.152 0.000 1.036 168 S CB -0.155 62.964 63.200 -0.135 0.000 0.798 168 S HN 0.130 nan 8.310 nan 0.000 0.498 169 T N 1.797 116.272 114.554 -0.130 0.000 3.318 169 T HA 0.262 4.612 4.350 -0.000 0.000 0.304 169 T C -1.266 173.581 174.700 0.245 0.000 1.051 169 T CA -0.515 61.602 62.100 0.029 0.000 1.546 169 T CB -0.135 68.684 68.868 -0.082 0.000 0.875 169 T HN 0.275 nan 8.240 nan 0.000 0.578 170 Y N 0.761 121.009 120.300 -0.087 0.000 3.790 170 Y HA -0.203 4.347 4.550 -0.000 0.000 0.226 170 Y C 0.397 176.262 175.900 -0.059 0.000 1.257 170 Y CA 0.794 58.856 58.100 -0.063 0.000 1.765 170 Y CB -2.306 36.124 38.460 -0.051 0.000 1.552 170 Y HN 0.942 nan 8.280 nan 0.000 0.650 171 D N -3.984 116.424 120.400 0.013 0.000 2.940 171 D HA 0.575 5.215 4.640 -0.000 0.000 0.304 171 D C -1.249 175.029 176.300 -0.038 0.000 1.255 171 D CA -0.796 53.199 54.000 -0.008 0.000 0.734 171 D CB 0.630 41.431 40.800 0.001 0.000 1.261 171 D HN -0.037 nan 8.370 nan 0.000 0.436 172 V N 0.173 120.064 119.914 -0.037 0.000 2.975 172 V HA 0.493 4.613 4.120 -0.000 0.000 0.318 172 V C 1.083 177.150 176.094 -0.045 0.000 1.077 172 V CA -0.362 61.911 62.300 -0.044 0.000 1.000 172 V CB 1.250 33.050 31.823 -0.038 0.000 1.066 172 V HN 0.824 nan 8.190 nan 0.000 0.452 173 E N 1.151 121.320 120.200 -0.053 0.000 3.798 173 E HA 0.163 4.513 4.350 -0.000 0.000 0.565 173 E C 0.313 176.898 176.600 -0.026 0.000 0.242 173 E CA -0.374 55.992 56.400 -0.057 0.000 3.433 173 E CB -0.415 29.232 29.700 -0.089 0.000 2.362 173 E HN 0.237 nan 8.360 nan 0.000 0.333 174 V N 0.000 119.898 119.914 -0.027 0.000 2.409 174 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 174 V CA 0.000 62.300 62.300 -0.001 0.000 1.235 174 V CB 0.000 31.816 31.823 -0.011 0.000 1.184 174 V HN 0.000 nan 8.190 nan 0.000 0.556