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 2qex_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 0.000 175.841 175.800 0.068 0.000 0.967 10 F CA 0.000 58.058 58.000 0.097 0.000 1.383 10 F CB 0.000 39.068 39.000 0.113 0.000 1.145 11 H N 2.194 120.436 119.070 -1.379 0.000 2.394 11 H HA -0.184 4.372 4.556 -0.000 0.000 0.297 11 H C 1.626 176.734 175.328 -0.367 0.000 1.113 11 H CA 2.119 57.583 56.048 -0.973 0.000 1.277 11 H CB -0.907 28.276 29.762 -0.966 0.000 1.370 11 H HN 0.761 nan 8.280 nan 0.000 0.506 12 E N 0.513 120.173 120.200 -0.899 0.000 2.077 12 E HA -0.110 4.240 4.350 -0.000 0.000 0.193 12 E C 1.134 177.596 176.600 -0.230 0.000 0.989 12 E CA 0.934 57.036 56.400 -0.497 0.000 0.800 12 E CB 0.126 29.545 29.700 -0.467 0.000 0.746 12 E HN 0.290 nan 8.360 nan 0.000 0.452 13 M N 0.460 119.959 119.600 -0.169 0.000 2.652 13 M HA 0.145 4.625 4.480 -0.000 0.000 0.226 13 M C 0.692 177.012 176.300 0.033 0.000 1.244 13 M CA 0.491 55.770 55.300 -0.037 0.000 0.986 13 M CB 0.256 32.861 32.600 0.008 0.000 1.666 13 M HN 0.051 nan 8.290 nan 0.000 0.460 14 R N 0.315 120.786 120.500 -0.049 0.000 2.551 14 R HA 0.136 4.476 4.340 -0.000 0.000 0.316 14 R C -0.055 176.182 176.300 -0.105 0.000 0.934 14 R CA 0.116 56.193 56.100 -0.039 0.000 1.117 14 R CB 1.027 31.331 30.300 0.006 0.000 1.626 14 R HN 0.548 nan 8.270 nan 0.000 0.513 15 E N 2.657 122.788 120.200 -0.115 0.000 2.289 15 E HA 0.311 4.661 4.350 -0.000 0.000 0.278 15 E C -2.444 174.034 176.600 -0.204 0.000 1.032 15 E CA -2.092 54.239 56.400 -0.116 0.000 0.854 15 E CB 0.594 30.259 29.700 -0.059 0.000 1.046 15 E HN -0.224 nan 8.360 nan 0.000 0.409 16 P HA -0.082 nan 4.420 nan 0.000 0.266 16 P C -0.813 175.979 177.300 -0.848 0.000 1.186 16 P CA 0.381 63.081 63.100 -0.665 0.000 0.767 16 P CB 0.385 31.509 31.700 -0.960 0.000 0.820 17 R N 1.237 121.350 120.500 -0.645 0.000 2.734 17 R HA 0.608 4.948 4.340 -0.000 0.000 0.271 17 R C -1.348 174.830 176.300 -0.203 0.000 1.021 17 R CA -0.956 54.931 56.100 -0.354 0.000 0.893 17 R CB 0.880 31.084 30.300 -0.160 0.000 1.244 17 R HN 0.185 nan 8.270 nan 0.000 0.464 18 I N 2.121 122.682 120.570 -0.015 0.000 2.312 18 I HA 0.096 4.266 4.170 -0.000 0.000 0.291 18 I C 1.138 177.250 176.117 -0.008 0.000 1.031 18 I CA -0.114 61.210 61.300 0.040 0.000 1.293 18 I CB 1.661 39.742 38.000 0.135 0.000 1.403 18 I HN 0.904 nan 8.210 nan 0.000 0.484 19 E N 7.524 127.695 120.200 -0.049 0.000 2.060 19 E HA -0.020 4.330 4.350 -0.000 0.000 0.189 19 E C 0.053 176.640 176.600 -0.021 0.000 0.974 19 E CA 0.829 57.197 56.400 -0.054 0.000 0.808 19 E CB 0.482 30.109 29.700 -0.121 0.000 0.768 19 E HN 0.661 nan 8.360 nan 0.000 0.453 20 K N -1.547 118.838 120.400 -0.024 0.000 2.625 20 K HA 0.420 4.740 4.320 -0.000 0.000 0.284 20 K C -1.638 174.934 176.600 -0.047 0.000 0.984 20 K CA -0.918 55.350 56.287 -0.032 0.000 0.865 20 K CB 1.922 34.398 32.500 -0.040 0.000 1.468 20 K HN -0.112 nan 8.250 nan 0.000 0.407 21 V N 1.686 121.553 119.914 -0.078 0.000 2.380 21 V HA 0.249 4.369 4.120 -0.000 0.000 0.286 21 V C -0.795 175.182 176.094 -0.195 0.000 1.015 21 V CA -0.850 61.378 62.300 -0.120 0.000 0.834 21 V CB 1.566 33.339 31.823 -0.083 0.000 1.009 21 V HN 0.576 nan 8.190 nan 0.000 0.428 22 V N 6.053 125.856 119.914 -0.184 0.000 2.353 22 V HA 0.272 4.392 4.120 -0.000 0.000 0.264 22 V C 0.235 176.213 176.094 -0.193 0.000 1.049 22 V CA -0.521 61.674 62.300 -0.175 0.000 0.896 22 V CB 1.449 33.190 31.823 -0.136 0.000 1.025 22 V HN 0.712 nan 8.190 nan 0.000 0.475 23 V N 3.089 122.867 119.914 -0.227 0.000 2.385 23 V HA 0.604 4.724 4.120 -0.000 0.000 0.269 23 V C -0.140 175.915 176.094 -0.065 0.000 1.043 23 V CA -0.225 61.955 62.300 -0.200 0.000 0.906 23 V CB 0.920 32.545 31.823 -0.331 0.000 0.995 23 V HN 0.964 nan 8.190 nan 0.000 0.467 24 H N 5.926 124.909 119.070 -0.144 0.000 2.851 24 H HA 0.603 5.159 4.556 -0.000 0.000 0.372 24 H C -1.796 173.481 175.328 -0.085 0.000 1.158 24 H CA -1.367 54.616 56.048 -0.108 0.000 1.159 24 H CB 2.416 32.114 29.762 -0.107 0.000 1.757 24 H HN 0.700 nan 8.280 nan 0.000 0.546 25 M N 3.559 122.692 119.600 -0.777 0.000 2.018 25 M HA 0.239 4.719 4.480 -0.000 0.000 0.311 25 M C 0.196 176.062 176.300 -0.724 0.000 0.928 25 M CA -0.718 54.197 55.300 -0.640 0.000 0.911 25 M CB 1.709 34.150 32.600 -0.264 0.000 1.447 25 M HN 0.776 nan 8.290 nan 0.000 0.407 26 G N 3.964 112.321 108.800 -0.739 0.000 2.519 26 G HA2 0.432 4.392 3.960 -0.000 0.000 0.306 26 G HA3 0.432 4.392 3.960 -0.000 0.000 0.306 26 G C 0.465 175.284 174.900 -0.135 0.000 0.965 26 G CA -0.280 44.695 45.100 -0.208 0.000 1.291 26 G HN 0.747 nan 8.290 nan 0.000 0.450 27 I N 1.756 122.254 120.570 -0.121 0.000 3.691 27 I HA 0.374 4.544 4.170 -0.000 0.000 0.226 27 I C 2.008 177.969 176.117 -0.261 0.000 1.020 27 I CA 0.744 61.956 61.300 -0.146 0.000 1.479 27 I CB 0.147 38.093 38.000 -0.090 0.000 1.350 27 I HN 0.525 nan 8.210 nan 0.000 0.438 28 G N -0.920 107.651 108.800 -0.380 0.000 4.106 28 G HA2 0.051 4.011 3.960 -0.000 0.000 0.220 28 G HA3 0.051 4.011 3.960 -0.000 0.000 0.220 28 G C -0.179 174.403 174.900 -0.530 0.000 0.853 28 G CA -0.051 44.754 45.100 -0.491 0.000 0.920 28 G HN 0.658 nan 8.290 nan 0.000 0.715 36 N N 1.573 120.282 118.700 0.015 0.000 2.609 36 N HA 0.062 4.802 4.740 -0.000 0.000 0.190 36 N C 1.094 176.605 175.510 0.001 0.000 1.157 36 N CA 1.187 54.239 53.050 0.003 0.000 0.918 36 N CB 0.139 38.624 38.487 -0.002 0.000 0.978 36 N HN 0.689 nan 8.380 nan 0.000 0.448 37 A N 0.895 123.716 122.820 0.001 0.000 2.220 37 A HA 0.060 4.380 4.320 -0.000 0.000 0.211 37 A C 1.948 179.524 177.584 -0.012 0.000 1.176 37 A CA -0.118 51.914 52.037 -0.008 0.000 0.834 37 A CB -0.073 18.917 19.000 -0.017 0.000 0.868 37 A HN 0.226 nan 8.150 nan 0.000 0.488 38 E N 0.997 121.191 120.200 -0.010 0.000 2.097 38 E HA -0.233 4.117 4.350 -0.000 0.000 0.196 38 E C 1.007 177.602 176.600 -0.009 0.000 1.000 38 E CA 1.443 57.836 56.400 -0.011 0.000 0.804 38 E CB -0.277 29.418 29.700 -0.008 0.000 0.740 38 E HN 0.638 nan 8.360 nan 0.000 0.454 39 D N 0.884 121.281 120.400 -0.006 0.000 2.170 39 D HA -0.219 4.421 4.640 -0.000 0.000 0.193 39 D C 2.232 178.532 176.300 0.000 0.000 1.004 39 D CA 1.743 55.742 54.000 -0.003 0.000 0.860 39 D CB -0.397 40.402 40.800 -0.002 0.000 0.931 39 D HN 0.429 nan 8.370 nan 0.000 0.448 40 I N -1.751 118.819 120.570 0.000 0.000 2.480 40 I HA -0.048 4.122 4.170 -0.000 0.000 0.251 40 I C 2.509 178.632 176.117 0.011 0.000 1.124 40 I CA 0.467 61.772 61.300 0.007 0.000 1.444 40 I CB -0.412 37.593 38.000 0.007 0.000 1.098 40 I HN -0.120 nan 8.210 nan 0.000 0.428 41 L N 1.612 122.834 121.223 -0.001 0.000 2.265 41 L HA -0.076 4.264 4.340 -0.000 0.000 0.215 41 L C 2.477 179.341 176.870 -0.009 0.000 1.117 41 L CA 1.529 56.365 54.840 -0.008 0.000 0.782 41 L CB -0.505 41.536 42.059 -0.030 0.000 0.914 41 L HN 0.490 nan 8.230 nan 0.000 0.441 42 G N -1.119 107.678 108.800 -0.006 0.000 2.426 42 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.214 42 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.214 42 G C 1.290 176.196 174.900 0.010 0.000 1.156 42 G CA 0.021 45.117 45.100 -0.006 0.000 0.802 42 G HN 0.390 nan 8.290 nan 0.000 0.534 43 E N -0.272 119.939 120.200 0.018 0.000 2.418 43 E HA 0.109 4.459 4.350 -0.000 0.000 0.197 43 E C 2.017 178.646 176.600 0.048 0.000 1.026 43 E CA 0.015 56.431 56.400 0.027 0.000 0.862 43 E CB 0.166 29.878 29.700 0.020 0.000 0.799 43 E HN 0.522 nan 8.360 nan 0.000 0.518 44 I N 0.638 121.249 120.570 0.068 0.000 3.035 44 I HA -0.122 4.048 4.170 -0.000 0.000 0.271 44 I C 2.056 178.294 176.117 0.202 0.000 1.190 44 I CA 1.141 62.518 61.300 0.128 0.000 1.472 44 I CB 0.208 38.303 38.000 0.158 0.000 1.116 44 I HN 0.105 nan 8.210 nan 0.000 0.443 45 T N -3.079 111.542 114.554 0.111 0.000 3.044 45 T HA 0.385 4.734 4.350 -0.000 0.000 0.237 45 T C 1.496 176.225 174.700 0.050 0.000 1.001 45 T CA 0.742 62.884 62.100 0.071 0.000 1.160 45 T CB 0.628 69.433 68.868 -0.106 0.000 0.889 45 T HN 0.362 nan 8.240 nan 0.000 0.442 46 G N 1.269 110.082 108.800 0.021 0.000 2.480 46 G HA2 -0.058 3.902 3.960 -0.000 0.000 0.193 46 G HA3 -0.058 3.902 3.960 -0.000 0.000 0.193 46 G C 0.009 174.908 174.900 -0.000 0.000 1.004 46 G CA 0.080 45.190 45.100 0.016 0.000 0.696 46 G HN 0.972 nan 8.290 nan 0.000 0.478 47 Q N 0.164 119.955 119.800 -0.016 0.000 2.418 47 Q HA 0.839 5.179 4.340 -0.000 0.000 0.276 47 Q C 0.251 176.236 176.000 -0.024 0.000 1.081 47 Q CA -1.164 54.626 55.803 -0.020 0.000 0.864 47 Q CB 1.228 29.950 28.738 -0.027 0.000 1.384 47 Q HN 0.206 nan 8.270 nan 0.000 0.467 48 M N 2.157 121.744 119.600 -0.022 0.000 2.252 48 M HA 0.211 4.691 4.480 -0.000 0.000 0.333 48 M C -1.916 174.368 176.300 -0.028 0.000 1.111 48 M CA -1.111 54.176 55.300 -0.021 0.000 1.140 48 M CB 0.404 32.994 32.600 -0.017 0.000 1.538 48 M HN 0.616 nan 8.290 nan 0.000 0.448 49 P HA 0.537 nan 4.420 nan 0.000 0.287 49 P C -1.466 175.822 177.300 -0.020 0.000 1.296 49 P CA -0.517 62.568 63.100 -0.025 0.000 0.811 49 P CB 1.384 33.072 31.700 -0.020 0.000 1.211 50 V N 0.102 120.006 119.914 -0.016 0.000 2.841 50 V HA 0.371 4.491 4.120 -0.000 0.000 0.310 50 V C 0.514 176.605 176.094 -0.005 0.000 1.090 50 V CA -0.953 61.339 62.300 -0.014 0.000 0.930 50 V CB 2.050 33.861 31.823 -0.021 0.000 1.014 50 V HN 0.496 nan 8.190 nan 0.000 0.425 51 R N 1.250 121.747 120.500 -0.005 0.000 2.726 51 R HA 0.560 4.900 4.340 -0.000 0.000 0.272 51 R C -0.333 175.967 176.300 0.000 0.000 1.097 51 R CA -0.114 55.986 56.100 -0.000 0.000 1.198 51 R CB 0.587 30.884 30.300 -0.004 0.000 1.114 51 R HN 0.763 nan 8.270 nan 0.000 0.550 52 T N 2.034 116.591 114.554 0.006 0.000 2.949 52 T HA 0.330 4.680 4.350 -0.000 0.000 0.300 52 T C -0.050 174.647 174.700 -0.005 0.000 0.988 52 T CA -0.718 61.383 62.100 0.001 0.000 0.993 52 T CB 1.892 70.776 68.868 0.027 0.000 0.984 52 T HN 0.276 nan 8.240 nan 0.000 0.442 53 K N 1.494 121.885 120.400 -0.015 0.000 2.836 53 K HA 0.933 5.253 4.320 -0.000 0.000 0.300 53 K C 0.015 176.604 176.600 -0.018 0.000 1.004 53 K CA -0.954 55.324 56.287 -0.015 0.000 1.140 53 K CB 0.679 33.169 32.500 -0.016 0.000 1.458 53 K HN 0.633 nan 8.250 nan 0.000 0.550 54 A N 0.073 122.883 122.820 -0.017 0.000 2.581 54 A HA 0.600 4.920 4.320 -0.000 0.000 0.290 54 A C -1.726 175.851 177.584 -0.012 0.000 1.119 54 A CA -0.788 51.239 52.037 -0.016 0.000 0.670 54 A CB 1.402 20.393 19.000 -0.014 0.000 1.280 54 A HN 0.516 nan 8.150 nan 0.000 0.425 55 K N 0.331 120.725 120.400 -0.010 0.000 2.469 55 K HA 0.767 5.087 4.320 -0.000 0.000 0.254 55 K C -1.235 175.364 176.600 -0.002 0.000 0.939 55 K CA -0.783 55.500 56.287 -0.007 0.000 0.812 55 K CB 2.331 34.826 32.500 -0.009 0.000 1.301 55 K HN 0.834 nan 8.250 nan 0.000 0.433 56 R N -0.164 120.337 120.500 0.002 0.000 0.959 56 R HA -0.104 4.236 4.340 -0.000 0.000 0.432 56 R C -0.953 175.355 176.300 0.013 0.000 1.366 56 R CA 0.260 56.364 56.100 0.007 0.000 1.194 56 R CB -1.042 29.261 30.300 0.005 0.000 3.435 56 R HN 0.744 nan 8.270 nan 0.000 0.516 57 T N 2.172 116.737 114.554 0.019 0.000 2.913 57 T HA 0.467 4.817 4.350 -0.000 0.000 0.297 57 T C 0.081 174.801 174.700 0.033 0.000 1.029 57 T CA -0.465 61.654 62.100 0.031 0.000 1.104 57 T CB 1.033 69.921 68.868 0.033 0.000 0.964 57 T HN 0.295 nan 8.240 nan 0.000 0.532 58 V N 1.430 121.374 119.914 0.049 0.000 2.789 58 V HA 0.542 4.662 4.120 -0.000 0.000 0.311 58 V C 1.341 177.476 176.094 0.068 0.000 1.073 58 V CA -0.865 61.465 62.300 0.049 0.000 0.921 58 V CB 1.853 33.702 31.823 0.043 0.000 1.009 58 V HN 0.982 nan 8.190 nan 0.000 0.426 59 G N 1.561 110.390 108.800 0.047 0.000 2.422 59 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.218 59 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.218 59 G C 0.709 175.646 174.900 0.062 0.000 1.140 59 G CA 0.754 45.877 45.100 0.039 0.000 0.775 59 G HN 0.944 nan 8.290 nan 0.000 0.545 60 E N -0.005 120.241 120.200 0.077 0.000 2.888 60 E HA 0.120 4.470 4.350 -0.000 0.000 0.271 60 E C -0.132 176.591 176.600 0.205 0.000 1.527 60 E CA -0.884 55.578 56.400 0.105 0.000 1.700 60 E CB -1.257 28.484 29.700 0.069 0.000 1.410 60 E HN 0.376 nan 8.360 nan 0.000 0.445 61 F N 1.375 121.334 119.950 0.015 0.000 2.738 61 F HA -0.239 4.288 4.527 -0.000 0.000 0.232 61 F C -0.685 175.128 175.800 0.021 0.000 1.025 61 F CA 0.113 58.125 58.000 0.019 0.000 0.895 61 F CB -0.258 38.757 39.000 0.025 0.000 0.839 61 F HN 0.347 nan 8.300 nan 0.000 0.850 62 D N 2.867 123.402 120.400 0.224 0.000 2.849 62 D HA 0.231 4.871 4.640 -0.000 0.000 0.314 62 D C 0.825 177.173 176.300 0.080 0.000 1.210 62 D CA -0.165 53.881 54.000 0.078 0.000 0.756 62 D CB -0.037 40.791 40.800 0.047 0.000 1.222 62 D HN 0.456 nan 8.370 nan 0.000 0.521 63 I N -2.290 118.346 120.570 0.109 0.000 2.852 63 I HA 0.280 4.450 4.170 -0.000 0.000 0.264 63 I C 1.140 177.282 176.117 0.042 0.000 1.179 63 I CA -0.133 61.223 61.300 0.092 0.000 1.480 63 I CB 0.159 38.246 38.000 0.146 0.000 1.111 63 I HN -0.151 nan 8.210 nan 0.000 0.441 64 R N 2.930 123.436 120.500 0.009 0.000 2.288 64 R HA 0.029 4.369 4.340 -0.000 0.000 0.330 64 R C 1.140 177.436 176.300 -0.007 0.000 1.069 64 R CA 0.095 56.190 56.100 -0.008 0.000 0.941 64 R CB 0.606 30.884 30.300 -0.036 0.000 0.998 64 R HN 0.388 nan 8.270 nan 0.000 0.452 65 E N 3.077 123.276 120.200 -0.001 0.000 2.000 65 E HA -0.118 4.232 4.350 -0.000 0.000 0.199 65 E C 0.265 176.859 176.600 -0.009 0.000 1.011 65 E CA 1.377 57.775 56.400 -0.003 0.000 0.836 65 E CB -0.154 29.545 29.700 -0.001 0.000 0.778 65 E HN 0.767 nan 8.360 nan 0.000 0.462 66 G N 1.603 110.397 108.800 -0.010 0.000 2.448 66 G HA2 0.286 4.246 3.960 -0.000 0.000 0.309 66 G HA3 0.286 4.246 3.960 -0.000 0.000 0.309 66 G C -1.294 173.597 174.900 -0.015 0.000 1.027 66 G CA -0.027 45.066 45.100 -0.012 0.000 1.104 66 G HN 0.383 nan 8.290 nan 0.000 0.428 67 D N 1.473 121.863 120.400 -0.016 0.000 2.769 67 D HA 0.284 4.924 4.640 -0.000 0.000 0.219 67 D C -3.257 173.035 176.300 -0.013 0.000 1.245 67 D CA -1.817 52.172 54.000 -0.018 0.000 0.801 67 D CB 0.825 41.609 40.800 -0.027 0.000 1.598 67 D HN 0.067 nan 8.370 nan 0.000 0.485 68 P HA 0.213 nan 4.420 nan 0.000 0.264 68 P C 0.092 177.394 177.300 0.003 0.000 1.183 68 P CA 0.255 63.354 63.100 -0.000 0.000 0.763 68 P CB 0.684 32.386 31.700 0.003 0.000 0.807 69 I N 0.586 121.157 120.570 0.002 0.000 4.420 69 I HA 0.269 4.439 4.170 -0.000 0.000 0.292 69 I C 1.057 177.171 176.117 -0.005 0.000 1.153 69 I CA 0.203 61.494 61.300 -0.014 0.000 1.315 69 I CB 0.475 38.462 38.000 -0.021 0.000 1.616 69 I HN 0.448 nan 8.210 nan 0.000 0.450 70 G N 0.621 109.436 108.800 0.026 0.000 2.921 70 G HA2 0.842 4.802 3.960 -0.000 0.000 0.291 70 G HA3 0.842 4.802 3.960 -0.000 0.000 0.291 70 G C -1.868 173.065 174.900 0.056 0.000 1.370 70 G CA -0.029 45.098 45.100 0.045 0.000 0.847 70 G HN 0.242 nan 8.290 nan 0.000 0.532 71 A N -0.613 122.252 122.820 0.076 0.000 2.587 71 A HA 0.928 5.248 4.320 -0.000 0.000 0.293 71 A C -0.732 176.911 177.584 0.099 0.000 1.087 71 A CA -0.383 51.688 52.037 0.056 0.000 0.692 71 A CB 2.079 21.083 19.000 0.006 0.000 1.291 71 A HN 1.318 nan 8.150 nan 0.000 0.407 72 K N -0.749 119.675 120.400 0.041 0.000 2.548 72 K HA 0.817 5.137 4.320 -0.000 0.000 0.282 72 K C -1.953 174.624 176.600 -0.038 0.000 1.006 72 K CA -0.832 55.467 56.287 0.019 0.000 0.892 72 K CB 2.080 34.585 32.500 0.008 0.000 1.499 72 K HN 0.645 nan 8.250 nan 0.000 0.433 73 V N 1.310 121.178 119.914 -0.078 0.000 2.610 73 V HA 0.307 4.427 4.120 -0.000 0.000 0.298 73 V C -0.980 175.032 176.094 -0.137 0.000 1.067 73 V CA -0.627 61.609 62.300 -0.106 0.000 0.894 73 V CB 1.930 33.673 31.823 -0.133 0.000 1.015 73 V HN 0.959 nan 8.190 nan 0.000 0.432 74 T N 3.864 118.354 114.554 -0.106 0.000 2.733 74 T HA 0.730 5.080 4.350 -0.000 0.000 0.294 74 T C -0.503 174.136 174.700 -0.102 0.000 0.956 74 T CA -0.440 61.598 62.100 -0.105 0.000 0.987 74 T CB 0.566 69.391 68.868 -0.071 0.000 0.920 74 T HN 0.366 nan 8.240 nan 0.000 0.470 75 L N 3.914 125.060 121.223 -0.127 0.000 2.289 75 L HA 0.587 4.927 4.340 -0.000 0.000 0.285 75 L C 0.691 177.531 176.870 -0.050 0.000 1.049 75 L CA -0.822 53.959 54.840 -0.099 0.000 0.804 75 L CB 1.245 43.215 42.059 -0.148 0.000 1.195 75 L HN 0.561 nan 8.230 nan 0.000 0.428 76 R N 2.712 123.197 120.500 -0.026 0.000 2.621 76 R HA 0.422 4.762 4.340 -0.000 0.000 0.292 76 R C -0.729 175.577 176.300 0.008 0.000 0.969 76 R CA -0.665 55.432 56.100 -0.005 0.000 0.887 76 R CB 2.019 32.316 30.300 -0.004 0.000 1.180 76 R HN 0.753 nan 8.270 nan 0.000 0.450 77 D N 1.058 121.469 120.400 0.020 0.000 4.084 77 D HA -0.260 4.380 4.640 -0.000 0.000 0.147 77 D C 0.757 177.078 176.300 0.035 0.000 0.905 77 D CA 1.436 55.452 54.000 0.027 0.000 1.071 77 D CB -0.283 40.530 40.800 0.021 0.000 0.563 77 D HN 0.685 nan 8.370 nan 0.000 0.588 78 E N 0.202 120.420 120.200 0.031 0.000 2.058 78 E HA -0.175 4.175 4.350 -0.000 0.000 0.194 78 E C 2.217 178.842 176.600 0.043 0.000 0.997 78 E CA 1.452 57.872 56.400 0.034 0.000 0.801 78 E CB -0.155 29.562 29.700 0.028 0.000 0.746 78 E HN 0.337 nan 8.360 nan 0.000 0.450 79 M N 0.371 119.992 119.600 0.036 0.000 2.144 79 M HA -0.191 4.289 4.480 -0.000 0.000 0.260 79 M C 2.406 178.749 176.300 0.072 0.000 1.067 79 M CA 1.397 56.722 55.300 0.042 0.000 1.095 79 M CB -1.011 31.596 32.600 0.011 0.000 1.365 79 M HN 0.146 nan 8.290 nan 0.000 0.406 80 A N 0.168 123.023 122.820 0.060 0.000 1.854 80 A HA -0.141 4.179 4.320 -0.000 0.000 0.214 80 A C 2.087 179.761 177.584 0.150 0.000 1.192 80 A CA 1.512 53.603 52.037 0.090 0.000 0.611 80 A CB -0.619 18.415 19.000 0.057 0.000 0.832 80 A HN 0.546 nan 8.150 nan 0.000 0.442 81 E N -0.117 120.140 120.200 0.096 0.000 2.051 81 E HA -0.197 4.153 4.350 -0.000 0.000 0.192 81 E C 2.005 178.629 176.600 0.040 0.000 0.991 81 E CA 1.326 57.763 56.400 0.062 0.000 0.799 81 E CB -0.228 29.490 29.700 0.031 0.000 0.748 81 E HN 0.710 nan 8.360 nan 0.000 0.449 82 E N 0.248 120.481 120.200 0.055 0.000 2.085 82 E HA -0.215 4.135 4.350 -0.000 0.000 0.194 82 E C 1.875 178.511 176.600 0.060 0.000 0.994 82 E CA 1.101 57.525 56.400 0.040 0.000 0.801 82 E CB -0.212 29.521 29.700 0.055 0.000 0.743 82 E HN 0.216 nan 8.360 nan 0.000 0.453 83 F N 1.304 121.248 119.950 -0.010 0.000 2.113 83 F HA -0.126 4.401 4.527 -0.000 0.000 0.297 83 F C 1.933 177.737 175.800 0.008 0.000 1.103 83 F CA 1.139 59.138 58.000 -0.001 0.000 1.248 83 F CB -0.105 38.894 39.000 -0.001 0.000 0.999 83 F HN -0.098 nan 8.300 nan 0.000 0.475 84 L N 0.176 121.439 121.223 0.066 0.000 2.191 84 L HA -0.227 4.113 4.340 -0.000 0.000 0.212 84 L C 1.973 178.758 176.870 -0.142 0.000 1.103 84 L CA 1.141 55.970 54.840 -0.018 0.000 0.769 84 L CB -0.742 41.383 42.059 0.109 0.000 0.908 84 L HN 0.264 nan 8.230 nan 0.000 0.438 85 Q N -0.638 119.069 119.800 -0.156 0.000 2.518 85 Q HA -0.092 4.248 4.340 -0.000 0.000 0.217 85 Q C 1.192 177.097 176.000 -0.159 0.000 0.974 85 Q CA 1.240 56.930 55.803 -0.189 0.000 0.971 85 Q CB -0.002 28.632 28.738 -0.174 0.000 0.988 85 Q HN 0.661 nan 8.270 nan 0.000 0.536 86 T N -6.492 107.932 114.554 -0.216 0.000 3.304 86 T HA 0.236 4.586 4.350 -0.000 0.000 0.269 86 T C 1.710 176.268 174.700 -0.236 0.000 0.895 86 T CA 0.255 62.231 62.100 -0.208 0.000 0.948 86 T CB -0.301 68.432 68.868 -0.225 0.000 1.242 86 T HN 0.112 nan 8.240 nan 0.000 0.522 87 A N 2.181 124.773 122.820 -0.381 0.000 1.841 87 A HA 0.251 4.571 4.320 -0.000 0.000 0.214 87 A C 2.257 179.839 177.584 -0.004 0.000 1.195 87 A CA 1.419 53.320 52.037 -0.227 0.000 0.611 87 A CB -1.146 17.656 19.000 -0.331 0.000 0.835 87 A HN 0.434 nan 8.150 nan 0.000 0.443 88 L N -0.417 120.797 121.223 -0.014 0.000 2.021 88 L HA -0.193 4.147 4.340 -0.000 0.000 0.215 88 L C -0.366 176.434 176.870 -0.116 0.000 1.074 88 L CA 1.951 56.749 54.840 -0.070 0.000 0.760 88 L CB -1.611 40.440 42.059 -0.014 0.000 0.889 88 L HN 0.257 nan 8.230 nan 0.000 0.433 89 P HA -0.169 nan 4.420 nan 0.000 0.219 89 P C 1.661 178.926 177.300 -0.059 0.000 1.146 89 P CA 1.264 64.331 63.100 -0.055 0.000 0.808 89 P CB 0.026 31.703 31.700 -0.038 0.000 0.779 90 L N -2.794 118.396 121.223 -0.054 0.000 2.552 90 L HA 0.101 4.441 4.340 -0.000 0.000 0.227 90 L C 1.206 178.057 176.870 -0.032 0.000 1.146 90 L CA -0.076 54.752 54.840 -0.020 0.000 0.858 90 L CB -0.564 41.509 42.059 0.023 0.000 0.969 90 L HN -0.053 nan 8.230 nan 0.000 0.451 91 A N -0.006 122.727 122.820 -0.144 0.000 2.387 91 A HA 0.657 4.977 4.320 -0.000 0.000 0.298 91 A C -0.768 176.707 177.584 -0.182 0.000 1.165 91 A CA -0.531 51.381 52.037 -0.208 0.000 0.814 91 A CB 1.051 19.693 19.000 -0.598 0.000 1.357 91 A HN 0.160 nan 8.150 nan 0.000 0.443 92 E N 0.849 120.971 120.200 -0.130 0.000 2.186 92 E HA 0.437 4.787 4.350 -0.000 0.000 0.255 92 E C -1.214 175.353 176.600 -0.055 0.000 0.881 92 E CA -0.260 56.096 56.400 -0.073 0.000 0.752 92 E CB 1.460 31.145 29.700 -0.024 0.000 1.176 92 E HN 0.508 nan 8.360 nan 0.000 0.421 93 L N 2.128 123.319 121.223 -0.053 0.000 2.439 93 L HA 0.571 4.911 4.340 -0.000 0.000 0.269 93 L C 0.359 177.275 176.870 0.076 0.000 1.179 93 L CA -0.244 54.606 54.840 0.017 0.000 0.828 93 L CB 0.595 42.664 42.059 0.016 0.000 1.106 93 L HN 0.551 nan 8.230 nan 0.000 0.467 94 A N 1.741 124.650 122.820 0.149 0.000 2.483 94 A HA 0.625 4.945 4.320 -0.000 0.000 0.286 94 A C 0.587 178.312 177.584 0.235 0.000 1.207 94 A CA -0.372 51.751 52.037 0.144 0.000 0.764 94 A CB 1.239 20.304 19.000 0.107 0.000 1.341 94 A HN 0.701 nan 8.150 nan 0.000 0.428 95 T N 0.723 115.366 114.554 0.148 0.000 2.698 95 T HA -0.099 4.251 4.350 -0.000 0.000 0.260 95 T C 2.223 177.048 174.700 0.208 0.000 1.044 95 T CA 2.301 64.480 62.100 0.132 0.000 1.149 95 T CB -0.523 68.377 68.868 0.054 0.000 0.864 95 T HN 1.045 nan 8.240 nan 0.000 0.419 96 S N 1.992 117.785 115.700 0.153 0.000 2.419 96 S HA -0.135 4.335 4.470 -0.000 0.000 0.233 96 S C 1.765 176.472 174.600 0.178 0.000 1.016 96 S CA 0.759 59.045 58.200 0.143 0.000 0.974 96 S CB -0.689 62.568 63.200 0.094 0.000 0.786 96 S HN 0.497 nan 8.310 nan 0.000 0.492 97 Q N 0.324 120.243 119.800 0.197 0.000 2.518 97 Q HA 0.187 4.527 4.340 -0.000 0.000 0.217 97 Q C -0.995 175.019 176.000 0.023 0.000 0.974 97 Q CA 0.297 56.174 55.803 0.123 0.000 0.971 97 Q CB -0.293 28.505 28.738 0.100 0.000 0.988 97 Q HN 0.582 nan 8.270 nan 0.000 0.536 98 F N -0.213 119.811 119.950 0.123 0.000 2.508 98 F HA 0.224 4.751 4.527 -0.000 0.000 0.325 98 F C 0.564 176.428 175.800 0.106 0.000 1.090 98 F CA -1.299 56.781 58.000 0.134 0.000 0.945 98 F CB 1.298 40.341 39.000 0.071 0.000 1.156 98 F HN -0.150 nan 8.300 nan 0.000 0.463 99 D N 1.291 121.855 120.400 0.272 0.000 2.360 99 D HA 0.010 4.650 4.640 -0.000 0.000 0.242 99 D C 0.366 176.770 176.300 0.173 0.000 1.184 99 D CA 0.097 54.202 54.000 0.176 0.000 0.930 99 D CB 1.159 42.044 40.800 0.141 0.000 1.161 99 D HN 0.525 nan 8.370 nan 0.000 0.447 100 D N 0.401 120.869 120.400 0.114 0.000 2.224 100 D HA -0.072 4.568 4.640 -0.000 0.000 0.205 100 D C 1.370 177.720 176.300 0.082 0.000 0.965 100 D CA 1.005 55.059 54.000 0.089 0.000 0.852 100 D CB -0.016 40.823 40.800 0.066 0.000 0.947 100 D HN 0.354 nan 8.370 nan 0.000 0.494 101 T N -0.972 113.634 114.554 0.087 0.000 3.129 101 T HA 0.339 4.689 4.350 -0.000 0.000 0.251 101 T C 1.317 176.067 174.700 0.082 0.000 1.117 101 T CA 0.504 62.647 62.100 0.071 0.000 1.034 101 T CB 0.538 69.443 68.868 0.062 0.000 0.968 101 T HN 0.277 nan 8.240 nan 0.000 0.526 102 G N 1.821 110.707 108.800 0.143 0.000 2.288 102 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.205 102 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.205 102 G C -0.421 174.657 174.900 0.296 0.000 1.071 102 G CA -0.609 44.614 45.100 0.205 0.000 0.788 102 G HN 0.560 nan 8.290 nan 0.000 0.491 103 N N -0.942 117.945 118.700 0.311 0.000 2.701 103 N HA 0.915 5.655 4.740 -0.000 0.000 0.290 103 N C -0.524 175.160 175.510 0.289 0.000 1.338 103 N CA -0.727 52.502 53.050 0.299 0.000 0.799 103 N CB 1.642 40.200 38.487 0.119 0.000 1.491 103 N HN 0.642 nan 8.380 nan 0.000 0.540 104 F N -2.583 117.261 119.950 -0.176 0.000 2.688 104 F HA 0.674 5.201 4.527 -0.000 0.000 0.308 104 F C -1.224 174.497 175.800 -0.132 0.000 1.117 104 F CA -0.913 56.873 58.000 -0.357 0.000 0.976 104 F CB 1.454 39.850 39.000 -1.008 0.000 1.291 104 F HN 0.360 nan 8.300 nan 0.000 0.439 105 S N 2.456 118.060 115.700 -0.159 0.000 2.542 105 S HA 0.911 5.381 4.470 -0.000 0.000 0.293 105 S C -1.445 173.170 174.600 0.025 0.000 1.089 105 S CA -0.596 57.475 58.200 -0.215 0.000 0.961 105 S CB 1.466 64.566 63.200 -0.167 0.000 1.062 105 S HN 1.061 nan 8.310 nan 0.000 0.483 106 F N 0.601 120.484 119.950 -0.112 0.000 2.628 106 F HA 0.871 5.398 4.527 -0.000 0.000 0.309 106 F C -0.018 175.771 175.800 -0.018 0.000 1.108 106 F CA -0.051 57.930 58.000 -0.032 0.000 0.971 106 F CB 0.993 40.002 39.000 0.014 0.000 1.279 106 F HN 1.068 nan 8.300 nan 0.000 0.441 129 D N 4.262 124.584 120.400 -0.130 0.000 2.342 129 D HA 0.651 5.291 4.640 -0.000 0.000 0.243 129 D C -1.057 175.096 176.300 -0.246 0.000 1.019 129 D CA -0.403 53.497 54.000 -0.167 0.000 0.864 129 D CB 3.237 43.984 40.800 -0.088 0.000 1.315 129 D HN 0.221 nan 8.370 nan 0.000 0.468 130 V N 1.427 121.044 119.914 -0.495 0.000 2.524 130 V HA 0.297 4.417 4.120 -0.000 0.000 0.297 130 V C -0.263 175.415 176.094 -0.694 0.000 1.035 130 V CA -0.428 61.532 62.300 -0.567 0.000 0.867 130 V CB 1.964 33.407 31.823 -0.633 0.000 1.004 130 V HN 0.566 nan 8.190 nan 0.000 0.426 131 T N 4.197 118.497 114.554 -0.424 0.000 2.855 131 T HA 0.703 5.053 4.350 -0.000 0.000 0.281 131 T C -0.534 173.967 174.700 -0.331 0.000 1.007 131 T CA -0.528 61.332 62.100 -0.401 0.000 1.009 131 T CB 1.973 70.686 68.868 -0.258 0.000 0.983 131 T HN 0.336 nan 8.240 nan 0.000 0.455 132 V N 3.426 123.100 119.914 -0.399 0.000 2.443 132 V HA 0.416 4.536 4.120 -0.000 0.000 0.293 132 V C -0.045 176.014 176.094 -0.058 0.000 1.021 132 V CA -1.012 61.173 62.300 -0.193 0.000 0.848 132 V CB 1.534 33.282 31.823 -0.125 0.000 0.998 132 V HN 0.853 nan 8.190 nan 0.000 0.424 133 N N 4.973 123.655 118.700 -0.030 0.000 2.422 133 N HA 0.630 5.370 4.740 -0.000 0.000 0.266 133 N C -1.257 174.238 175.510 -0.025 0.000 1.007 133 N CA -0.415 52.620 53.050 -0.025 0.000 0.941 133 N CB 1.137 39.589 38.487 -0.057 0.000 1.115 133 N HN 0.567 nan 8.380 nan 0.000 0.492 134 L N 2.693 123.904 121.223 -0.019 0.000 2.333 134 L HA 0.793 5.133 4.340 -0.000 0.000 0.269 134 L C -0.286 176.460 176.870 -0.207 0.000 1.010 134 L CA -0.886 53.906 54.840 -0.081 0.000 0.818 134 L CB 1.964 44.030 42.059 0.012 0.000 1.306 134 L HN 0.223 nan 8.230 nan 0.000 0.430 135 V N 0.660 120.401 119.914 -0.289 0.000 3.298 135 V HA 0.342 4.462 4.120 -0.000 0.000 0.276 135 V C -1.404 174.516 176.094 -0.291 0.000 1.699 135 V CA -0.825 61.272 62.300 -0.338 0.000 1.039 135 V CB 2.724 34.174 31.823 -0.621 0.000 1.243 135 V HN 0.863 nan 8.190 nan 0.000 0.472 136 R N 3.069 123.425 120.500 -0.241 0.000 2.528 136 R HA 0.494 4.834 4.340 -0.000 0.000 0.271 136 R C -2.066 174.211 176.300 -0.037 0.000 1.056 136 R CA -1.218 54.770 56.100 -0.186 0.000 1.117 136 R CB -0.139 29.981 30.300 -0.299 0.000 1.085 136 R HN 0.452 nan 8.270 nan 0.000 0.530 137 P HA -0.253 nan 4.420 nan 0.000 0.225 137 P C 0.841 178.222 177.300 0.136 0.000 1.154 137 P CA 2.085 65.223 63.100 0.063 0.000 0.933 137 P CB -0.201 31.526 31.700 0.046 0.000 0.790 138 G N -2.602 106.333 108.800 0.224 0.000 3.471 138 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.254 138 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.254 138 G C 0.541 175.572 174.900 0.218 0.000 1.199 138 G CA -0.200 45.011 45.100 0.186 0.000 1.683 138 G HN 0.204 nan 8.290 nan 0.000 0.625 139 Y N 0.590 120.926 120.300 0.059 0.000 2.365 139 Y HA 0.052 4.602 4.550 -0.000 0.000 0.293 139 Y C 2.634 178.548 175.900 0.024 0.000 1.119 139 Y CA 0.582 58.706 58.100 0.040 0.000 1.203 139 Y CB 0.066 38.536 38.460 0.016 0.000 1.026 139 Y HN 0.347 nan 8.280 nan 0.000 0.549 140 R N -0.197 120.331 120.500 0.047 0.000 2.185 140 R HA -0.164 4.176 4.340 -0.000 0.000 0.247 140 R C 1.642 177.886 176.300 -0.092 0.000 1.159 140 R CA 1.668 57.751 56.100 -0.029 0.000 0.988 140 R CB -0.467 29.840 30.300 0.013 0.000 0.871 140 R HN 0.291 nan 8.270 nan 0.000 0.458 141 V N 0.642 120.505 119.914 -0.085 0.000 2.469 141 V HA -0.230 3.890 4.120 -0.000 0.000 0.251 141 V C 2.319 178.333 176.094 -0.133 0.000 1.064 141 V CA 2.009 64.258 62.300 -0.085 0.000 1.066 141 V CB -0.634 31.156 31.823 -0.055 0.000 0.667 141 V HN 0.562 nan 8.190 nan 0.000 0.461 142 A N -1.570 121.103 122.820 -0.244 0.000 2.195 142 A HA 0.095 4.415 4.320 -0.000 0.000 0.210 142 A C 2.012 179.446 177.584 -0.251 0.000 1.165 142 A CA 0.366 52.245 52.037 -0.263 0.000 0.806 142 A CB -0.005 18.777 19.000 -0.362 0.000 0.847 142 A HN 0.331 nan 8.150 nan 0.000 0.482 143 K N 0.366 120.613 120.400 -0.256 0.000 2.353 143 K HA 0.090 4.410 4.320 -0.000 0.000 0.195 143 K C 0.818 177.367 176.600 -0.084 0.000 1.031 143 K CA 0.063 56.256 56.287 -0.156 0.000 1.079 143 K CB 0.259 32.680 32.500 -0.132 0.000 0.857 143 K HN 0.779 nan 8.250 nan 0.000 0.535 144 R N 0.259 120.712 120.500 -0.079 0.000 2.574 144 R HA 0.207 4.547 4.340 -0.000 0.000 0.266 144 R C -0.043 176.231 176.300 -0.043 0.000 1.157 144 R CA -0.300 55.771 56.100 -0.048 0.000 1.187 144 R CB 0.381 30.656 30.300 -0.041 0.000 1.179 144 R HN -0.311 nan 8.270 nan 0.000 0.600 145 D N -0.220 120.162 120.400 -0.031 0.000 2.290 145 D HA 0.026 4.666 4.640 -0.000 0.000 0.224 145 D C -0.214 176.071 176.300 -0.025 0.000 0.967 145 D CA 1.102 55.086 54.000 -0.027 0.000 0.893 145 D CB 0.143 40.930 40.800 -0.021 0.000 1.037 145 D HN 0.373 nan 8.370 nan 0.000 0.477 146 K N 0.752 121.139 120.400 -0.023 0.000 2.249 146 K HA 0.526 4.846 4.320 -0.000 0.000 0.280 146 K C 0.316 176.902 176.600 -0.023 0.000 1.033 146 K CA -0.003 56.272 56.287 -0.020 0.000 0.946 146 K CB 1.313 33.803 32.500 -0.017 0.000 1.005 146 K HN 0.044 nan 8.250 nan 0.000 0.469 147 A N 1.573 124.380 122.820 -0.022 0.000 2.665 147 A HA -0.200 4.120 4.320 -0.000 0.000 0.301 147 A C 0.473 178.039 177.584 -0.030 0.000 1.509 147 A CA 0.928 52.951 52.037 -0.023 0.000 0.789 147 A CB -2.400 16.588 19.000 -0.020 0.000 1.024 147 A HN 0.800 nan 8.150 nan 0.000 0.460 148 S N -1.265 114.415 115.700 -0.035 0.000 2.579 148 S HA 0.694 5.164 4.470 -0.000 0.000 0.275 148 S C 0.062 174.635 174.600 -0.045 0.000 1.345 148 S CA 0.225 58.397 58.200 -0.047 0.000 1.031 148 S CB 1.454 64.623 63.200 -0.053 0.000 0.892 148 S HN 0.897 nan 8.310 nan 0.000 0.529 149 R N 0.086 120.553 120.500 -0.055 0.000 2.707 149 R HA 0.483 4.823 4.340 -0.000 0.000 0.272 149 R C -1.021 175.248 176.300 -0.052 0.000 1.011 149 R CA -0.299 55.774 56.100 -0.044 0.000 0.893 149 R CB 2.215 32.495 30.300 -0.033 0.000 1.233 149 R HN 0.786 nan 8.270 nan 0.000 0.464 150 S N 3.071 118.751 115.700 -0.033 0.000 2.548 150 S HA 0.295 4.765 4.470 -0.000 0.000 0.277 150 S C 0.344 174.944 174.600 0.001 0.000 1.315 150 S CA -0.655 57.531 58.200 -0.024 0.000 1.050 150 S CB 0.314 63.510 63.200 -0.006 0.000 0.918 150 S HN 0.365 nan 8.310 nan 0.000 0.497 151 I N 6.330 126.912 120.570 0.021 0.000 2.668 151 I HA 0.160 4.330 4.170 -0.000 0.000 0.285 151 I C -1.848 174.323 176.117 0.090 0.000 1.168 151 I CA -2.022 59.329 61.300 0.085 0.000 1.424 151 I CB -0.451 37.650 38.000 0.168 0.000 1.377 151 I HN 0.470 nan 8.210 nan 0.000 0.560 152 P HA 0.032 nan 4.420 nan 0.000 0.267 152 P C 1.156 178.514 177.300 0.097 0.000 1.200 152 P CA 0.055 63.203 63.100 0.080 0.000 0.772 152 P CB 0.422 32.167 31.700 0.074 0.000 0.855 153 T N 0.015 114.611 114.554 0.070 0.000 2.803 153 T HA -0.222 4.128 4.350 -0.000 0.000 0.269 153 T C 1.233 175.975 174.700 0.069 0.000 1.052 153 T CA 1.381 63.519 62.100 0.063 0.000 1.136 153 T CB -0.480 68.416 68.868 0.047 0.000 0.864 153 T HN 0.256 nan 8.240 nan 0.000 0.467 154 K N 0.737 121.186 120.400 0.083 0.000 2.025 154 K HA -0.000 4.320 4.320 -0.000 0.000 0.207 154 K C 2.196 178.870 176.600 0.122 0.000 1.049 154 K CA 1.385 57.726 56.287 0.090 0.000 0.933 154 K CB -0.735 31.819 32.500 0.090 0.000 0.714 154 K HN 0.478 nan 8.250 nan 0.000 0.438 155 H N 0.557 119.653 119.070 0.044 0.000 2.553 155 H HA 0.193 4.749 4.556 -0.000 0.000 0.269 155 H C -0.408 174.950 175.328 0.051 0.000 1.011 155 H CA 0.092 56.169 56.048 0.049 0.000 1.150 155 H CB 0.095 29.887 29.762 0.050 0.000 1.339 155 H HN -0.051 nan 8.280 nan 0.000 0.604 156 R N 0.181 120.696 120.500 0.025 0.000 2.457 156 R HA 0.216 4.556 4.340 -0.000 0.000 0.284 156 R C -0.584 175.688 176.300 -0.047 0.000 1.024 156 R CA -1.037 55.060 56.100 -0.005 0.000 1.025 156 R CB 1.048 31.379 30.300 0.050 0.000 1.063 156 R HN 0.139 nan 8.270 nan 0.000 0.493 157 L N 2.043 123.226 121.223 -0.066 0.000 2.467 157 L HA 0.103 4.443 4.340 -0.000 0.000 0.270 157 L C -0.596 176.266 176.870 -0.013 0.000 1.205 157 L CA 0.702 55.505 54.840 -0.062 0.000 0.828 157 L CB 0.557 42.568 42.059 -0.079 0.000 1.101 157 L HN 0.592 nan 8.230 nan 0.000 0.479 158 N N 3.098 121.793 118.700 -0.009 0.000 2.402 158 N HA 0.498 5.238 4.740 -0.000 0.000 0.294 158 N C -2.185 173.329 175.510 0.007 0.000 1.203 158 N CA -1.134 51.921 53.050 0.007 0.000 0.838 158 N CB 1.308 39.795 38.487 -0.001 0.000 1.306 158 N HN 0.345 nan 8.380 nan 0.000 0.510 159 P HA -0.198 nan 4.420 nan 0.000 0.216 159 P C 0.573 177.778 177.300 -0.159 0.000 1.153 159 P CA 1.478 64.568 63.100 -0.017 0.000 0.858 159 P CB 0.173 31.878 31.700 0.008 0.000 0.789 160 A N -0.257 122.496 122.820 -0.112 0.000 1.873 160 A HA -0.196 4.124 4.320 -0.000 0.000 0.215 160 A C 2.068 179.586 177.584 -0.110 0.000 1.186 160 A CA 1.808 53.766 52.037 -0.132 0.000 0.616 160 A CB -1.430 17.524 19.000 -0.075 0.000 0.823 160 A HN 0.095 nan 8.150 nan 0.000 0.442 161 D N 0.168 120.533 120.400 -0.057 0.000 2.221 161 D HA -0.101 4.539 4.640 -0.000 0.000 0.204 161 D C 2.137 178.439 176.300 0.002 0.000 0.982 161 D CA 1.361 55.347 54.000 -0.023 0.000 0.857 161 D CB -0.150 40.637 40.800 -0.021 0.000 0.934 161 D HN 0.462 nan 8.370 nan 0.000 0.475 162 A N 0.778 123.583 122.820 -0.025 0.000 1.840 162 A HA -0.097 4.223 4.320 -0.000 0.000 0.214 162 A C 2.586 180.147 177.584 -0.039 0.000 1.198 162 A CA 0.963 53.027 52.037 0.045 0.000 0.608 162 A CB -0.820 18.252 19.000 0.119 0.000 0.839 162 A HN 0.102 nan 8.150 nan 0.000 0.443 163 V N 0.379 120.082 119.914 -0.351 0.000 2.278 163 V HA -0.335 3.785 4.120 -0.000 0.000 0.251 163 V C 3.023 179.015 176.094 -0.171 0.000 1.062 163 V CA 2.216 64.260 62.300 -0.426 0.000 1.038 163 V CB -1.579 29.924 31.823 -0.532 0.000 0.646 163 V HN 0.644 nan 8.190 nan 0.000 0.447 164 A N 0.114 122.875 122.820 -0.100 0.000 1.842 164 A HA -0.292 4.028 4.320 -0.000 0.000 0.217 164 A C 2.120 179.712 177.584 0.014 0.000 1.206 164 A CA 2.318 54.335 52.037 -0.034 0.000 0.630 164 A CB -1.002 17.997 19.000 -0.002 0.000 0.839 164 A HN 0.543 nan 8.150 nan 0.000 0.447 165 F N 0.708 120.629 119.950 -0.049 0.000 2.087 165 F HA -0.252 4.275 4.527 -0.000 0.000 0.299 165 F C 1.985 177.785 175.800 0.001 0.000 1.100 165 F CA 2.201 60.191 58.000 -0.016 0.000 1.226 165 F CB -0.278 38.719 39.000 -0.006 0.000 0.983 165 F HN 0.226 nan 8.300 nan 0.000 0.479 166 I N 0.033 120.528 120.570 -0.125 0.000 2.233 166 I HA -0.228 3.942 4.170 -0.000 0.000 0.243 166 I C 2.476 178.490 176.117 -0.172 0.000 1.093 166 I CA 1.618 62.794 61.300 -0.206 0.000 1.380 166 I CB -0.734 37.257 38.000 -0.015 0.000 1.067 166 I HN 0.249 nan 8.210 nan 0.000 0.413 167 E N 0.682 120.807 120.200 -0.123 0.000 2.160 167 E HA -0.258 4.092 4.350 -0.000 0.000 0.195 167 E C 1.833 178.376 176.600 -0.095 0.000 0.991 167 E CA 1.148 57.490 56.400 -0.096 0.000 0.810 167 E CB 0.023 29.667 29.700 -0.093 0.000 0.742 167 E HN 0.242 nan 8.360 nan 0.000 0.466 168 S N -0.149 115.473 115.700 -0.131 0.000 2.851 168 S HA 0.005 4.475 4.470 -0.000 0.000 0.227 168 S C -0.466 174.053 174.600 -0.135 0.000 0.958 168 S CA 0.326 58.451 58.200 -0.124 0.000 0.990 168 S CB -0.143 62.986 63.200 -0.117 0.000 0.790 168 S HN 0.136 nan 8.310 nan 0.000 0.509 169 T N 1.947 116.448 114.554 -0.088 0.000 3.298 169 T HA 0.292 4.642 4.350 -0.000 0.000 0.318 169 T C -1.273 173.611 174.700 0.307 0.000 1.165 169 T CA -0.489 61.659 62.100 0.080 0.000 1.557 169 T CB 0.026 68.811 68.868 -0.139 0.000 0.898 169 T HN 0.271 nan 8.240 nan 0.000 0.585 170 Y N 0.546 120.790 120.300 -0.094 0.000 4.366 170 Y HA -0.225 4.325 4.550 -0.000 0.000 0.236 170 Y C 0.444 176.304 175.900 -0.066 0.000 1.142 170 Y CA 0.701 58.760 58.100 -0.069 0.000 2.024 170 Y CB -2.507 35.919 38.460 -0.057 0.000 1.621 170 Y HN 0.870 nan 8.280 nan 0.000 0.694 171 D N -3.699 116.725 120.400 0.040 0.000 3.010 171 D HA 0.659 5.299 4.640 -0.000 0.000 0.353 171 D C -1.174 175.108 176.300 -0.030 0.000 1.415 171 D CA -0.707 53.292 54.000 -0.001 0.000 0.864 171 D CB 0.949 41.747 40.800 -0.003 0.000 1.445 171 D HN -0.088 nan 8.370 nan 0.000 0.516 172 V N 0.143 120.036 119.914 -0.035 0.000 2.960 172 V HA 0.476 4.596 4.120 -0.000 0.000 0.315 172 V C 0.763 176.831 176.094 -0.043 0.000 1.087 172 V CA -0.623 61.653 62.300 -0.041 0.000 0.982 172 V CB 1.350 33.153 31.823 -0.034 0.000 1.039 172 V HN 0.817 nan 8.190 nan 0.000 0.437 173 E N 1.813 121.983 120.200 -0.049 0.000 4.191 173 E HA 0.178 4.528 4.350 -0.000 0.000 0.576 173 E C 0.353 176.943 176.600 -0.017 0.000 0.354 173 E CA -0.414 55.955 56.400 -0.052 0.000 3.711 173 E CB -0.324 29.323 29.700 -0.088 0.000 2.371 173 E HN 0.238 nan 8.360 nan 0.000 0.331 174 V N 0.000 119.903 119.914 -0.019 0.000 2.409 174 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 174 V CA 0.000 62.304 62.300 0.007 0.000 1.235 174 V CB 0.000 31.819 31.823 -0.007 0.000 1.184 174 V HN 0.000 nan 8.190 nan 0.000 0.556