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 1yit_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 0.000 175.867 175.800 0.112 0.000 0.967 10 F CA 0.000 58.074 58.000 0.123 0.000 1.383 10 F CB 0.000 39.075 39.000 0.126 0.000 1.145 11 H N 2.025 120.321 119.070 -1.288 0.000 2.390 11 H HA -0.098 4.458 4.556 -0.000 0.000 0.298 11 H C 1.615 176.758 175.328 -0.309 0.000 1.106 11 H CA 2.041 57.647 56.048 -0.735 0.000 1.297 11 H CB -0.808 28.393 29.762 -0.935 0.000 1.375 11 H HN 0.751 nan 8.280 nan 0.000 0.509 12 E N 0.606 120.180 120.200 -1.043 0.000 2.017 12 E HA -0.111 4.239 4.350 -0.000 0.000 0.193 12 E C 1.177 177.619 176.600 -0.264 0.000 0.997 12 E CA 1.088 57.100 56.400 -0.647 0.000 0.804 12 E CB 0.111 29.468 29.700 -0.571 0.000 0.757 12 E HN 0.276 nan 8.360 nan 0.000 0.448 13 M N 0.752 120.257 119.600 -0.158 0.000 2.888 13 M HA 0.113 4.593 4.480 -0.000 0.000 0.216 13 M C 0.617 176.946 176.300 0.049 0.000 1.291 13 M CA 0.691 55.975 55.300 -0.027 0.000 1.105 13 M CB -0.012 32.598 32.600 0.016 0.000 1.581 13 M HN 0.118 nan 8.290 nan 0.000 0.439 14 R N 0.129 120.617 120.500 -0.020 0.000 2.729 14 R HA 0.100 4.440 4.340 -0.000 0.000 0.215 14 R C -0.004 176.252 176.300 -0.073 0.000 0.970 14 R CA 0.115 56.212 56.100 -0.005 0.000 1.196 14 R CB 0.801 31.144 30.300 0.072 0.000 1.670 14 R HN 0.558 nan 8.270 nan 0.000 0.575 15 E N 3.991 124.140 120.200 -0.086 0.000 2.351 15 E HA 0.205 4.555 4.350 -0.000 0.000 0.266 15 E C -2.354 174.124 176.600 -0.204 0.000 1.031 15 E CA -1.900 54.447 56.400 -0.088 0.000 0.911 15 E CB 0.151 29.832 29.700 -0.033 0.000 0.986 15 E HN -0.150 nan 8.360 nan 0.000 0.446 16 P HA -0.135 nan 4.420 nan 0.000 0.271 16 P C -0.791 175.972 177.300 -0.895 0.000 1.212 16 P CA 0.482 63.187 63.100 -0.658 0.000 0.788 16 P CB 0.342 31.529 31.700 -0.855 0.000 0.865 17 R N 0.637 120.720 120.500 -0.696 0.000 2.633 17 R HA 0.393 4.732 4.340 -0.000 0.000 0.256 17 R C -1.227 174.958 176.300 -0.191 0.000 1.131 17 R CA -0.777 55.089 56.100 -0.392 0.000 0.994 17 R CB 0.248 30.445 30.300 -0.171 0.000 1.261 17 R HN 0.186 nan 8.270 nan 0.000 0.446 18 I N 3.448 124.020 120.570 0.003 0.000 2.742 18 I HA -0.107 4.063 4.170 -0.000 0.000 0.287 18 I C 1.485 177.595 176.117 -0.013 0.000 1.186 18 I CA 0.602 61.931 61.300 0.049 0.000 1.417 18 I CB 0.778 38.866 38.000 0.146 0.000 1.377 18 I HN 0.866 nan 8.210 nan 0.000 0.556 19 E N 7.481 127.643 120.200 -0.064 0.000 2.102 19 E HA -0.005 4.345 4.350 -0.000 0.000 0.190 19 E C 0.087 176.664 176.600 -0.039 0.000 0.971 19 E CA 0.558 56.917 56.400 -0.068 0.000 0.821 19 E CB 0.503 30.117 29.700 -0.144 0.000 0.777 19 E HN 0.701 nan 8.360 nan 0.000 0.460 20 K N -0.842 119.527 120.400 -0.051 0.000 2.572 20 K HA 0.383 4.703 4.320 -0.000 0.000 0.263 20 K C -1.596 174.962 176.600 -0.071 0.000 0.932 20 K CA -0.816 55.441 56.287 -0.051 0.000 0.838 20 K CB 2.137 34.605 32.500 -0.054 0.000 1.366 20 K HN -0.128 nan 8.250 nan 0.000 0.425 21 V N 2.730 122.601 119.914 -0.073 0.000 2.349 21 V HA 0.247 4.367 4.120 -0.000 0.000 0.284 21 V C -0.509 175.489 176.094 -0.161 0.000 1.014 21 V CA -0.786 61.456 62.300 -0.096 0.000 0.826 21 V CB 1.455 33.275 31.823 -0.005 0.000 1.009 21 V HN 0.611 nan 8.190 nan 0.000 0.431 22 V N 5.885 125.698 119.914 -0.169 0.000 2.546 22 V HA 0.458 4.578 4.120 -0.000 0.000 0.284 22 V C 0.069 176.045 176.094 -0.197 0.000 1.050 22 V CA -0.419 61.777 62.300 -0.173 0.000 0.981 22 V CB 1.830 33.568 31.823 -0.141 0.000 0.990 22 V HN 0.717 nan 8.190 nan 0.000 0.474 23 V N 2.701 122.490 119.914 -0.209 0.000 2.380 23 V HA 0.626 4.746 4.120 -0.000 0.000 0.286 23 V C -0.530 175.519 176.094 -0.074 0.000 1.015 23 V CA -0.405 61.781 62.300 -0.190 0.000 0.834 23 V CB 1.141 32.747 31.823 -0.362 0.000 1.009 23 V HN 1.036 nan 8.190 nan 0.000 0.428 24 H N 5.743 124.723 119.070 -0.150 0.000 2.747 24 H HA 0.711 5.267 4.556 -0.000 0.000 0.371 24 H C -1.728 173.541 175.328 -0.098 0.000 1.161 24 H CA -1.625 54.353 56.048 -0.117 0.000 1.167 24 H CB 2.418 32.115 29.762 -0.109 0.000 1.732 24 H HN 0.686 nan 8.280 nan 0.000 0.544 25 M N 3.046 122.155 119.600 -0.818 0.000 2.043 25 M HA 0.266 4.746 4.480 -0.000 0.000 0.322 25 M C 0.407 176.187 176.300 -0.866 0.000 0.962 25 M CA -0.787 54.093 55.300 -0.701 0.000 0.927 25 M CB 1.809 34.219 32.600 -0.317 0.000 1.466 25 M HN 0.821 nan 8.290 nan 0.000 0.412 26 G N 4.193 112.518 108.800 -0.792 0.000 2.621 26 G HA2 0.382 4.342 3.960 -0.000 0.000 0.306 26 G HA3 0.382 4.342 3.960 -0.000 0.000 0.306 26 G C 0.512 175.302 174.900 -0.184 0.000 0.893 26 G CA -0.277 44.671 45.100 -0.253 0.000 1.486 26 G HN 0.757 nan 8.290 nan 0.000 0.477 27 I N 1.560 122.000 120.570 -0.217 0.000 3.158 27 I HA 0.302 4.472 4.170 -0.000 0.000 0.224 27 I C 1.988 177.898 176.117 -0.345 0.000 1.041 27 I CA 1.026 62.157 61.300 -0.282 0.000 1.433 27 I CB 0.093 37.898 38.000 -0.324 0.000 1.288 27 I HN 0.525 nan 8.210 nan 0.000 0.424 28 G N -0.423 108.111 108.800 -0.444 0.000 3.268 28 G HA2 0.043 4.003 3.960 -0.000 0.000 0.220 28 G HA3 0.043 4.003 3.960 -0.000 0.000 0.220 28 G C -0.215 174.477 174.900 -0.346 0.000 0.942 28 G CA 0.003 44.890 45.100 -0.354 0.000 0.918 28 G HN 0.806 nan 8.290 nan 0.000 0.658 36 N N 1.757 120.456 118.700 -0.003 0.000 2.609 36 N HA 0.099 4.839 4.740 -0.000 0.000 0.190 36 N C 1.097 176.600 175.510 -0.012 0.000 1.157 36 N CA 1.350 54.397 53.050 -0.004 0.000 0.918 36 N CB 0.077 38.566 38.487 0.003 0.000 0.978 36 N HN 0.738 nan 8.380 nan 0.000 0.448 37 A N 0.812 123.619 122.820 -0.022 0.000 2.147 37 A HA 0.069 4.389 4.320 -0.000 0.000 0.211 37 A C 1.953 179.514 177.584 -0.038 0.000 1.160 37 A CA -0.002 52.014 52.037 -0.034 0.000 0.781 37 A CB -0.169 18.799 19.000 -0.054 0.000 0.842 37 A HN 0.244 nan 8.150 nan 0.000 0.475 38 E N 0.637 120.815 120.200 -0.036 0.000 2.160 38 E HA -0.205 4.145 4.350 -0.000 0.000 0.195 38 E C 0.974 177.557 176.600 -0.028 0.000 0.991 38 E CA 1.231 57.610 56.400 -0.036 0.000 0.810 38 E CB -0.093 29.588 29.700 -0.030 0.000 0.742 38 E HN 0.561 nan 8.360 nan 0.000 0.466 39 D N 0.831 121.219 120.400 -0.020 0.000 2.092 39 D HA -0.184 4.456 4.640 -0.000 0.000 0.193 39 D C 2.219 178.513 176.300 -0.010 0.000 0.994 39 D CA 1.393 55.385 54.000 -0.013 0.000 0.828 39 D CB -0.399 40.396 40.800 -0.008 0.000 0.963 39 D HN 0.368 nan 8.370 nan 0.000 0.450 40 I N -1.217 119.347 120.570 -0.009 0.000 2.264 40 I HA -0.201 3.969 4.170 -0.000 0.000 0.248 40 I C 2.396 178.515 176.117 0.003 0.000 1.111 40 I CA 1.158 62.458 61.300 -0.000 0.000 1.382 40 I CB -0.521 37.478 38.000 -0.001 0.000 1.060 40 I HN -0.078 nan 8.210 nan 0.000 0.418 41 L N 1.426 122.638 121.223 -0.017 0.000 2.141 41 L HA -0.035 4.305 4.340 -0.000 0.000 0.209 41 L C 2.799 179.649 176.870 -0.033 0.000 1.094 41 L CA 1.418 56.239 54.840 -0.032 0.000 0.763 41 L CB -0.881 41.141 42.059 -0.062 0.000 0.908 41 L HN 0.446 nan 8.230 nan 0.000 0.437 42 G N -0.280 108.505 108.800 -0.025 0.000 2.404 42 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.215 42 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.215 42 G C 1.365 176.263 174.900 -0.003 0.000 1.174 42 G CA 0.412 45.499 45.100 -0.022 0.000 0.780 42 G HN 0.423 nan 8.290 nan 0.000 0.537 43 E N -0.150 120.055 120.200 0.009 0.000 2.150 43 E HA 0.020 4.370 4.350 -0.000 0.000 0.193 43 E C 2.278 178.908 176.600 0.049 0.000 0.985 43 E CA 0.370 56.783 56.400 0.023 0.000 0.814 43 E CB -0.018 29.694 29.700 0.019 0.000 0.752 43 E HN 0.498 nan 8.360 nan 0.000 0.466 44 I N 1.397 122.007 120.570 0.067 0.000 2.761 44 I HA -0.163 4.007 4.170 -0.000 0.000 0.261 44 I C 2.195 178.445 176.117 0.222 0.000 1.198 44 I CA 1.327 62.715 61.300 0.146 0.000 1.482 44 I CB 0.085 38.194 38.000 0.182 0.000 1.100 44 I HN 0.174 nan 8.210 nan 0.000 0.445 45 T N -3.294 111.306 114.554 0.076 0.000 3.044 45 T HA 0.325 4.675 4.350 -0.000 0.000 0.237 45 T C 1.499 176.212 174.700 0.022 0.000 1.001 45 T CA 0.693 62.787 62.100 -0.009 0.000 1.160 45 T CB 0.553 69.301 68.868 -0.200 0.000 0.889 45 T HN 0.363 nan 8.240 nan 0.000 0.442 46 G N 1.362 110.165 108.800 0.005 0.000 2.205 46 G HA2 -0.050 3.910 3.960 -0.000 0.000 0.180 46 G HA3 -0.050 3.910 3.960 -0.000 0.000 0.180 46 G C -0.160 174.733 174.900 -0.011 0.000 1.004 46 G CA 0.086 45.191 45.100 0.008 0.000 0.670 46 G HN 1.027 nan 8.290 nan 0.000 0.496 47 Q N -0.468 119.314 119.800 -0.030 0.000 2.511 47 Q HA 0.782 5.122 4.340 -0.000 0.000 0.289 47 Q C -0.046 175.930 176.000 -0.039 0.000 1.021 47 Q CA -1.281 54.503 55.803 -0.032 0.000 0.785 47 Q CB 0.981 29.696 28.738 -0.038 0.000 1.472 47 Q HN 0.175 nan 8.270 nan 0.000 0.411 48 M N 2.485 122.065 119.600 -0.033 0.000 2.250 48 M HA 0.160 4.640 4.480 -0.000 0.000 0.337 48 M C -1.868 174.407 176.300 -0.042 0.000 1.161 48 M CA -0.797 54.484 55.300 -0.033 0.000 1.088 48 M CB 0.075 32.660 32.600 -0.026 0.000 1.639 48 M HN 0.576 nan 8.290 nan 0.000 0.447 49 P HA 0.445 nan 4.420 nan 0.000 0.306 49 P C -1.281 175.997 177.300 -0.037 0.000 1.309 49 P CA -0.480 62.593 63.100 -0.046 0.000 0.759 49 P CB 0.957 32.630 31.700 -0.045 0.000 1.314 50 V N 0.147 120.041 119.914 -0.033 0.000 2.668 50 V HA 0.298 4.418 4.120 -0.000 0.000 0.304 50 V C 0.339 176.421 176.094 -0.020 0.000 1.071 50 V CA -0.956 61.328 62.300 -0.026 0.000 0.894 50 V CB 1.713 33.520 31.823 -0.027 0.000 1.008 50 V HN 0.441 nan 8.190 nan 0.000 0.425 51 R N 1.930 122.419 120.500 -0.019 0.000 2.585 51 R HA 0.283 4.623 4.340 -0.000 0.000 0.275 51 R C -0.047 176.246 176.300 -0.012 0.000 1.018 51 R CA 0.185 56.275 56.100 -0.018 0.000 1.072 51 R CB 0.419 30.708 30.300 -0.018 0.000 0.953 51 R HN 0.725 nan 8.270 nan 0.000 0.419 52 T N 4.571 119.120 114.554 -0.008 0.000 2.772 52 T HA 0.329 4.679 4.350 -0.000 0.000 0.288 52 T C 0.357 175.050 174.700 -0.010 0.000 0.994 52 T CA -0.682 61.419 62.100 0.001 0.000 0.951 52 T CB 1.582 70.473 68.868 0.039 0.000 0.933 52 T HN 0.262 nan 8.240 nan 0.000 0.447 53 K N 1.482 121.874 120.400 -0.014 0.000 2.632 53 K HA 0.914 5.234 4.320 -0.000 0.000 0.267 53 K C -0.085 176.505 176.600 -0.017 0.000 1.028 53 K CA -0.960 55.317 56.287 -0.017 0.000 1.045 53 K CB 0.852 33.343 32.500 -0.015 0.000 1.400 53 K HN 0.622 nan 8.250 nan 0.000 0.522 54 A N 0.190 123.001 122.820 -0.015 0.000 2.588 54 A HA 0.624 4.944 4.320 -0.000 0.000 0.290 54 A C -1.658 175.921 177.584 -0.009 0.000 1.136 54 A CA -0.769 51.260 52.037 -0.014 0.000 0.681 54 A CB 1.452 20.443 19.000 -0.015 0.000 1.282 54 A HN 0.537 nan 8.150 nan 0.000 0.421 55 K N 0.151 120.547 120.400 -0.007 0.000 2.477 55 K HA 0.731 5.051 4.320 -0.000 0.000 0.255 55 K C -1.435 175.165 176.600 0.001 0.000 0.952 55 K CA -0.894 55.391 56.287 -0.003 0.000 0.826 55 K CB 2.199 34.696 32.500 -0.005 0.000 1.331 55 K HN 0.752 nan 8.250 nan 0.000 0.437 56 R N 0.502 121.005 120.500 0.005 0.000 1.761 56 R HA -0.101 4.239 4.340 -0.000 0.000 0.392 56 R C -0.938 175.370 176.300 0.014 0.000 1.218 56 R CA 0.082 56.188 56.100 0.009 0.000 0.940 56 R CB -1.699 28.605 30.300 0.006 0.000 2.917 56 R HN 0.752 nan 8.270 nan 0.000 0.491 57 T N 2.315 116.881 114.554 0.020 0.000 2.939 57 T HA 0.215 4.565 4.350 -0.000 0.000 0.319 57 T C 0.550 175.270 174.700 0.034 0.000 1.082 57 T CA -0.023 62.096 62.100 0.031 0.000 1.133 57 T CB 0.685 69.576 68.868 0.037 0.000 1.019 57 T HN 0.275 nan 8.240 nan 0.000 0.548 58 V N 2.637 122.579 119.914 0.046 0.000 2.588 58 V HA 0.469 4.589 4.120 -0.000 0.000 0.304 58 V C 1.533 177.668 176.094 0.069 0.000 1.042 58 V CA -0.619 61.709 62.300 0.047 0.000 0.877 58 V CB 1.600 33.447 31.823 0.040 0.000 0.996 58 V HN 1.033 nan 8.190 nan 0.000 0.425 59 G N 3.074 111.908 108.800 0.057 0.000 2.547 59 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.221 59 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.221 59 G C 0.675 175.629 174.900 0.090 0.000 1.140 59 G CA 0.989 46.126 45.100 0.061 0.000 0.760 59 G HN 0.963 nan 8.290 nan 0.000 0.583 60 E N 0.226 120.481 120.200 0.092 0.000 2.127 60 E HA 0.117 4.467 4.350 -0.000 0.000 0.295 60 E C 0.175 176.897 176.600 0.204 0.000 1.155 60 E CA -0.857 55.616 56.400 0.121 0.000 1.201 60 E CB -1.239 28.513 29.700 0.087 0.000 1.083 60 E HN 0.431 nan 8.360 nan 0.000 0.472 61 F N 1.512 121.476 119.950 0.023 0.000 2.863 61 F HA -0.305 4.222 4.527 -0.000 0.000 0.223 61 F C -0.169 175.652 175.800 0.035 0.000 1.034 61 F CA 0.456 58.470 58.000 0.023 0.000 0.805 61 F CB -0.277 38.734 39.000 0.019 0.000 0.658 61 F HN 0.417 nan 8.300 nan 0.000 0.815 62 D N 0.870 121.370 120.400 0.166 0.000 2.462 62 D HA 0.124 4.764 4.640 -0.000 0.000 0.221 62 D C 1.681 178.017 176.300 0.059 0.000 1.173 62 D CA 0.479 54.498 54.000 0.033 0.000 0.831 62 D CB 0.133 40.951 40.800 0.030 0.000 1.001 62 D HN 0.526 nan 8.370 nan 0.000 0.499 63 I N -1.118 119.542 120.570 0.149 0.000 3.257 63 I HA -0.322 3.848 4.170 -0.000 0.000 0.163 63 I C 1.177 177.335 176.117 0.069 0.000 0.844 63 I CA 0.691 62.069 61.300 0.130 0.000 1.171 63 I CB -0.796 37.325 38.000 0.203 0.000 0.913 63 I HN -0.113 nan 8.210 nan 0.000 0.352 64 R N 1.915 122.456 120.500 0.068 0.000 3.342 64 R HA -0.223 4.117 4.340 -0.000 0.000 0.216 64 R C 1.212 177.522 176.300 0.016 0.000 0.720 64 R CA 1.065 57.186 56.100 0.035 0.000 0.995 64 R CB 0.070 30.381 30.300 0.019 0.000 0.982 64 R HN 0.701 nan 8.270 nan 0.000 0.358 65 E N 3.102 123.311 120.200 0.015 0.000 1.999 65 E HA -0.069 4.281 4.350 -0.000 0.000 0.194 65 E C 0.465 177.064 176.600 -0.001 0.000 0.995 65 E CA 1.192 57.596 56.400 0.007 0.000 0.825 65 E CB -0.152 29.553 29.700 0.008 0.000 0.777 65 E HN 0.754 nan 8.360 nan 0.000 0.459 66 G N 1.821 110.620 108.800 -0.000 0.000 2.444 66 G HA2 0.263 4.223 3.960 -0.000 0.000 0.303 66 G HA3 0.263 4.223 3.960 -0.000 0.000 0.303 66 G C -1.165 173.731 174.900 -0.007 0.000 1.032 66 G CA 0.021 45.118 45.100 -0.005 0.000 1.137 66 G HN 0.409 nan 8.290 nan 0.000 0.430 67 D N 1.718 122.110 120.400 -0.013 0.000 2.745 67 D HA 0.181 4.821 4.640 -0.000 0.000 0.221 67 D C -3.306 172.979 176.300 -0.026 0.000 1.237 67 D CA -1.624 52.365 54.000 -0.018 0.000 0.781 67 D CB 0.932 41.719 40.800 -0.022 0.000 1.575 67 D HN 0.062 nan 8.370 nan 0.000 0.482 68 P HA 0.107 nan 4.420 nan 0.000 0.261 68 P C 0.234 177.508 177.300 -0.043 0.000 1.165 68 P CA 0.425 63.508 63.100 -0.029 0.000 0.759 68 P CB 0.529 32.215 31.700 -0.023 0.000 0.772 69 I N 0.956 121.495 120.570 -0.053 0.000 5.061 69 I HA 0.265 4.435 4.170 -0.000 0.000 0.336 69 I C 0.985 177.041 176.117 -0.101 0.000 1.247 69 I CA 0.173 61.421 61.300 -0.086 0.000 1.418 69 I CB 0.950 38.912 38.000 -0.064 0.000 1.467 69 I HN 0.505 nan 8.210 nan 0.000 0.510 70 G N 0.968 109.732 108.800 -0.060 0.000 2.561 70 G HA2 0.800 4.760 3.960 -0.000 0.000 0.310 70 G HA3 0.800 4.760 3.960 -0.000 0.000 0.310 70 G C -2.032 172.847 174.900 -0.035 0.000 1.292 70 G CA 0.156 45.214 45.100 -0.071 0.000 0.811 70 G HN 0.181 nan 8.290 nan 0.000 0.482 71 A N -0.687 122.110 122.820 -0.038 0.000 2.610 71 A HA 0.933 5.253 4.320 -0.000 0.000 0.291 71 A C -0.866 176.727 177.584 0.015 0.000 1.086 71 A CA 0.028 52.055 52.037 -0.016 0.000 0.677 71 A CB 2.018 20.988 19.000 -0.049 0.000 1.278 71 A HN 1.543 nan 8.150 nan 0.000 0.414 72 K N -0.772 119.632 120.400 0.007 0.000 2.548 72 K HA 0.824 5.144 4.320 -0.000 0.000 0.282 72 K C -1.916 174.652 176.600 -0.053 0.000 1.006 72 K CA -0.847 55.443 56.287 0.005 0.000 0.892 72 K CB 2.011 34.529 32.500 0.029 0.000 1.499 72 K HN 0.738 nan 8.250 nan 0.000 0.433 73 V N 1.183 121.042 119.914 -0.092 0.000 2.655 73 V HA 0.327 4.447 4.120 -0.000 0.000 0.301 73 V C -0.936 175.071 176.094 -0.145 0.000 1.082 73 V CA -0.675 61.552 62.300 -0.121 0.000 0.899 73 V CB 1.872 33.598 31.823 -0.162 0.000 1.014 73 V HN 0.950 nan 8.190 nan 0.000 0.429 74 T N 3.724 118.212 114.554 -0.111 0.000 2.738 74 T HA 0.740 5.090 4.350 -0.000 0.000 0.298 74 T C -0.508 174.130 174.700 -0.103 0.000 0.962 74 T CA -0.434 61.602 62.100 -0.106 0.000 0.972 74 T CB 0.479 69.303 68.868 -0.073 0.000 0.928 74 T HN 0.370 nan 8.240 nan 0.000 0.474 75 L N 4.094 125.243 121.223 -0.124 0.000 2.307 75 L HA 0.651 4.991 4.340 -0.000 0.000 0.282 75 L C 0.605 177.447 176.870 -0.046 0.000 1.051 75 L CA -0.977 53.807 54.840 -0.094 0.000 0.804 75 L CB 1.229 43.209 42.059 -0.133 0.000 1.197 75 L HN 0.612 nan 8.230 nan 0.000 0.431 76 R N 2.147 122.634 120.500 -0.022 0.000 2.725 76 R HA 0.508 4.848 4.340 -0.000 0.000 0.277 76 R C -1.037 175.271 176.300 0.012 0.000 0.987 76 R CA -0.958 55.140 56.100 -0.003 0.000 0.901 76 R CB 2.160 32.457 30.300 -0.005 0.000 1.207 76 R HN 0.655 nan 8.270 nan 0.000 0.463 77 D N 1.010 121.424 120.400 0.024 0.000 3.624 77 D HA -0.231 4.409 4.640 -0.000 0.000 0.176 77 D C 0.856 177.181 176.300 0.042 0.000 1.162 77 D CA 1.504 55.523 54.000 0.032 0.000 1.089 77 D CB -0.230 40.584 40.800 0.023 0.000 0.579 77 D HN 0.773 nan 8.370 nan 0.000 0.658 78 E N 0.079 120.301 120.200 0.037 0.000 2.058 78 E HA -0.182 4.168 4.350 -0.000 0.000 0.194 78 E C 2.182 178.813 176.600 0.052 0.000 0.997 78 E CA 1.442 57.867 56.400 0.041 0.000 0.801 78 E CB -0.176 29.542 29.700 0.031 0.000 0.746 78 E HN 0.356 nan 8.360 nan 0.000 0.450 79 M N 0.383 120.007 119.600 0.040 0.000 2.192 79 M HA -0.207 4.273 4.480 -0.000 0.000 0.259 79 M C 2.363 178.708 176.300 0.074 0.000 1.071 79 M CA 1.454 56.780 55.300 0.043 0.000 1.082 79 M CB -0.987 31.619 32.600 0.009 0.000 1.373 79 M HN 0.155 nan 8.290 nan 0.000 0.408 80 A N -0.208 122.654 122.820 0.069 0.000 1.874 80 A HA -0.093 4.227 4.320 -0.000 0.000 0.214 80 A C 2.085 179.774 177.584 0.176 0.000 1.189 80 A CA 1.109 53.209 52.037 0.105 0.000 0.615 80 A CB -0.438 18.600 19.000 0.063 0.000 0.830 80 A HN 0.510 nan 8.150 nan 0.000 0.443 81 E N 0.141 120.415 120.200 0.124 0.000 2.007 81 E HA -0.200 4.150 4.350 -0.000 0.000 0.194 81 E C 1.930 178.586 176.600 0.093 0.000 0.999 81 E CA 1.344 57.808 56.400 0.107 0.000 0.811 81 E CB -0.309 29.435 29.700 0.073 0.000 0.762 81 E HN 0.668 nan 8.360 nan 0.000 0.450 82 E N 0.133 120.381 120.200 0.080 0.000 2.208 82 E HA -0.248 4.102 4.350 -0.000 0.000 0.202 82 E C 1.906 178.556 176.600 0.084 0.000 1.014 82 E CA 1.168 57.603 56.400 0.058 0.000 0.819 82 E CB -0.276 29.460 29.700 0.060 0.000 0.735 82 E HN 0.225 nan 8.360 nan 0.000 0.469 83 F N 1.183 121.140 119.950 0.011 0.000 2.128 83 F HA -0.073 4.454 4.527 -0.000 0.000 0.295 83 F C 1.985 177.810 175.800 0.041 0.000 1.100 83 F CA 1.035 59.047 58.000 0.020 0.000 1.260 83 F CB -0.122 38.887 39.000 0.015 0.000 1.009 83 F HN -0.121 nan 8.300 nan 0.000 0.476 84 L N 0.129 121.392 121.223 0.066 0.000 2.083 84 L HA -0.247 4.093 4.340 -0.000 0.000 0.209 84 L C 2.488 179.310 176.870 -0.081 0.000 1.083 84 L CA 1.369 56.214 54.840 0.008 0.000 0.752 84 L CB -0.877 41.275 42.059 0.155 0.000 0.899 84 L HN 0.244 nan 8.230 nan 0.000 0.433 85 Q N -0.565 119.189 119.800 -0.078 0.000 2.217 85 Q HA -0.231 4.109 4.340 -0.000 0.000 0.209 85 Q C 2.035 177.953 176.000 -0.137 0.000 0.988 85 Q CA 2.244 57.976 55.803 -0.118 0.000 0.878 85 Q CB -0.215 28.451 28.738 -0.120 0.000 0.909 85 Q HN 0.684 nan 8.270 nan 0.000 0.424 86 T N -3.123 111.323 114.554 -0.180 0.000 3.034 86 T HA 0.323 4.673 4.350 -0.000 0.000 0.248 86 T C 1.899 176.463 174.700 -0.226 0.000 1.040 86 T CA 0.345 62.335 62.100 -0.184 0.000 1.107 86 T CB 0.013 68.774 68.868 -0.178 0.000 0.932 86 T HN 0.218 nan 8.240 nan 0.000 0.474 87 A N 2.475 125.066 122.820 -0.382 0.000 1.835 87 A HA 0.160 4.480 4.320 -0.000 0.000 0.215 87 A C 2.325 179.900 177.584 -0.015 0.000 1.199 87 A CA 1.333 53.182 52.037 -0.314 0.000 0.615 87 A CB -1.200 17.433 19.000 -0.611 0.000 0.838 87 A HN 0.442 nan 8.150 nan 0.000 0.444 88 L N -0.292 120.928 121.223 -0.005 0.000 2.034 88 L HA -0.227 4.113 4.340 -0.000 0.000 0.217 88 L C -0.252 176.531 176.870 -0.145 0.000 1.077 88 L CA 2.166 56.949 54.840 -0.095 0.000 0.769 88 L CB -1.801 40.239 42.059 -0.032 0.000 0.890 88 L HN 0.258 nan 8.230 nan 0.000 0.435 89 P HA -0.222 nan 4.420 nan 0.000 0.214 89 P C 1.608 178.869 177.300 -0.066 0.000 1.169 89 P CA 1.489 64.546 63.100 -0.072 0.000 0.908 89 P CB -0.070 31.593 31.700 -0.061 0.000 0.791 90 L N -2.413 118.785 121.223 -0.041 0.000 2.721 90 L HA 0.018 4.358 4.340 -0.000 0.000 0.241 90 L C 1.008 177.883 176.870 0.008 0.000 1.168 90 L CA -0.166 54.674 54.840 -0.000 0.000 0.866 90 L CB -1.074 41.005 42.059 0.033 0.000 0.996 90 L HN -0.036 nan 8.230 nan 0.000 0.451 91 A N 0.043 122.803 122.820 -0.100 0.000 2.356 91 A HA 0.526 4.846 4.320 -0.000 0.000 0.323 91 A C 0.027 177.515 177.584 -0.159 0.000 1.119 91 A CA -0.537 51.384 52.037 -0.193 0.000 0.790 91 A CB 0.868 19.388 19.000 -0.800 0.000 1.273 91 A HN 0.269 nan 8.150 nan 0.000 0.452 92 E N 2.040 122.185 120.200 -0.092 0.000 3.012 92 E HA 0.248 4.598 4.350 -0.000 0.000 0.228 92 E C -0.877 175.695 176.600 -0.048 0.000 1.184 92 E CA -0.286 56.080 56.400 -0.056 0.000 1.407 92 E CB 0.162 29.856 29.700 -0.011 0.000 1.438 92 E HN 0.599 nan 8.360 nan 0.000 0.435 93 L N 1.667 122.828 121.223 -0.104 0.000 2.769 93 L HA -0.149 4.191 4.340 -0.000 0.000 0.293 93 L C 0.602 177.483 176.870 0.018 0.000 1.224 93 L CA 0.382 55.197 54.840 -0.043 0.000 0.906 93 L CB -0.259 41.739 42.059 -0.101 0.000 1.193 93 L HN 0.341 nan 8.230 nan 0.000 0.488 94 A N 3.392 126.271 122.820 0.099 0.000 2.616 94 A HA 0.687 5.007 4.320 -0.000 0.000 0.253 94 A C 0.848 178.488 177.584 0.092 0.000 1.239 94 A CA -0.105 51.976 52.037 0.073 0.000 0.914 94 A CB 0.885 19.934 19.000 0.082 0.000 1.454 94 A HN 0.678 nan 8.150 nan 0.000 0.460 95 T N 0.409 114.987 114.554 0.040 0.000 2.818 95 T HA -0.045 4.305 4.350 -0.000 0.000 0.246 95 T C 2.248 177.025 174.700 0.128 0.000 1.036 95 T CA 1.913 64.008 62.100 -0.008 0.000 1.160 95 T CB -0.677 68.166 68.868 -0.042 0.000 0.869 95 T HN 0.967 nan 8.240 nan 0.000 0.419 96 S N 2.387 118.156 115.700 0.116 0.000 2.407 96 S HA -0.254 4.216 4.470 -0.000 0.000 0.235 96 S C 1.858 176.583 174.600 0.207 0.000 1.036 96 S CA 1.173 59.454 58.200 0.135 0.000 1.013 96 S CB -0.854 62.403 63.200 0.095 0.000 0.820 96 S HN 0.520 nan 8.310 nan 0.000 0.476 97 Q N 0.079 120.037 119.800 0.264 0.000 2.576 97 Q HA 0.113 4.453 4.340 -0.000 0.000 0.218 97 Q C -0.816 175.360 176.000 0.293 0.000 0.983 97 Q CA 0.373 56.343 55.803 0.278 0.000 0.920 97 Q CB -0.281 28.633 28.738 0.294 0.000 0.973 97 Q HN 0.579 nan 8.270 nan 0.000 0.528 98 F N 0.402 120.427 119.950 0.124 0.000 2.427 98 F HA 0.176 4.703 4.527 -0.000 0.000 0.346 98 F C 0.445 176.314 175.800 0.115 0.000 1.120 98 F CA -1.849 56.238 58.000 0.145 0.000 1.033 98 F CB 1.115 40.162 39.000 0.078 0.000 1.126 98 F HN -0.141 nan 8.300 nan 0.000 0.462 99 D N 1.556 122.063 120.400 0.179 0.000 2.361 99 D HA 0.031 4.671 4.640 -0.000 0.000 0.239 99 D C 0.657 177.043 176.300 0.143 0.000 1.200 99 D CA 0.176 54.249 54.000 0.122 0.000 0.915 99 D CB 0.910 41.746 40.800 0.060 0.000 1.170 99 D HN 0.517 nan 8.370 nan 0.000 0.444 100 D N -0.361 120.099 120.400 0.099 0.000 2.183 100 D HA -0.069 4.571 4.640 -0.000 0.000 0.203 100 D C 1.352 177.702 176.300 0.083 0.000 0.969 100 D CA 1.087 55.140 54.000 0.088 0.000 0.842 100 D CB -0.137 40.701 40.800 0.063 0.000 0.957 100 D HN 0.334 nan 8.370 nan 0.000 0.484 101 T N -0.681 113.915 114.554 0.070 0.000 3.160 101 T HA 0.266 4.616 4.350 -0.000 0.000 0.257 101 T C 1.455 176.193 174.700 0.063 0.000 1.147 101 T CA 0.686 62.819 62.100 0.054 0.000 1.064 101 T CB -0.029 68.861 68.868 0.035 0.000 0.949 101 T HN 0.350 nan 8.240 nan 0.000 0.526 102 G N 1.781 110.653 108.800 0.119 0.000 2.132 102 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.228 102 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.228 102 G C -0.169 174.847 174.900 0.192 0.000 1.000 102 G CA -0.355 44.856 45.100 0.184 0.000 0.693 102 G HN 0.574 nan 8.290 nan 0.000 0.515 103 N N -0.725 118.044 118.700 0.115 0.000 2.485 103 N HA 0.857 5.597 4.740 -0.000 0.000 0.280 103 N C -0.458 175.052 175.510 0.000 0.000 1.205 103 N CA -0.376 52.698 53.050 0.041 0.000 0.959 103 N CB 1.111 39.572 38.487 -0.042 0.000 1.206 103 N HN 0.548 nan 8.380 nan 0.000 0.545 104 F N -2.090 117.679 119.950 -0.302 0.000 2.678 104 F HA 0.646 5.173 4.527 -0.000 0.000 0.308 104 F C -1.081 174.628 175.800 -0.153 0.000 1.118 104 F CA -0.880 56.876 58.000 -0.408 0.000 0.959 104 F CB 1.532 39.867 39.000 -1.107 0.000 1.305 104 F HN 0.297 nan 8.300 nan 0.000 0.443 105 S N 2.271 117.939 115.700 -0.054 0.000 2.549 105 S HA 0.884 5.354 4.470 -0.000 0.000 0.280 105 S C -1.560 173.148 174.600 0.179 0.000 1.109 105 S CA -0.592 57.555 58.200 -0.088 0.000 0.905 105 S CB 1.271 64.393 63.200 -0.130 0.000 1.081 105 S HN 1.053 nan 8.310 nan 0.000 0.477 106 F N 0.963 120.928 119.950 0.026 0.000 2.601 106 F HA 0.933 5.460 4.527 -0.000 0.000 0.309 106 F C 0.116 175.952 175.800 0.059 0.000 1.089 106 F CA -0.107 57.940 58.000 0.078 0.000 0.940 106 F CB 1.074 40.157 39.000 0.138 0.000 1.273 106 F HN 1.067 nan 8.300 nan 0.000 0.450 129 D N 3.975 124.334 120.400 -0.070 0.000 2.252 129 D HA 0.654 5.294 4.640 -0.000 0.000 0.245 129 D C -0.925 175.263 176.300 -0.187 0.000 1.009 129 D CA -0.222 53.716 54.000 -0.103 0.000 0.870 129 D CB 3.171 43.980 40.800 0.014 0.000 1.251 129 D HN 0.230 nan 8.370 nan 0.000 0.460 130 V N 1.661 121.321 119.914 -0.423 0.000 2.525 130 V HA 0.355 4.475 4.120 -0.000 0.000 0.299 130 V C -0.121 175.647 176.094 -0.544 0.000 1.034 130 V CA -0.456 61.562 62.300 -0.470 0.000 0.863 130 V CB 2.044 33.502 31.823 -0.609 0.000 0.999 130 V HN 0.532 nan 8.190 nan 0.000 0.423 131 T N 4.106 118.453 114.554 -0.345 0.000 2.856 131 T HA 0.703 5.053 4.350 -0.000 0.000 0.283 131 T C -0.568 173.917 174.700 -0.357 0.000 1.008 131 T CA -0.513 61.372 62.100 -0.359 0.000 0.997 131 T CB 1.997 70.710 68.868 -0.257 0.000 0.992 131 T HN 0.342 nan 8.240 nan 0.000 0.454 132 V N 3.114 122.702 119.914 -0.544 0.000 2.487 132 V HA 0.437 4.557 4.120 -0.000 0.000 0.298 132 V C -0.069 175.846 176.094 -0.298 0.000 1.028 132 V CA -0.982 61.057 62.300 -0.435 0.000 0.860 132 V CB 1.628 33.066 31.823 -0.643 0.000 0.991 132 V HN 0.861 nan 8.190 nan 0.000 0.427 133 N N 4.522 123.125 118.700 -0.162 0.000 2.437 133 N HA 0.632 5.372 4.740 -0.000 0.000 0.259 133 N C -1.296 174.147 175.510 -0.111 0.000 0.983 133 N CA -0.495 52.473 53.050 -0.137 0.000 0.937 133 N CB 0.963 39.368 38.487 -0.137 0.000 1.122 133 N HN 0.568 nan 8.380 nan 0.000 0.499 134 L N 3.116 124.280 121.223 -0.097 0.000 2.346 134 L HA 0.770 5.110 4.340 -0.000 0.000 0.274 134 L C -0.444 176.297 176.870 -0.216 0.000 1.007 134 L CA -0.850 53.925 54.840 -0.109 0.000 0.818 134 L CB 1.920 43.992 42.059 0.020 0.000 1.284 134 L HN 0.230 nan 8.230 nan 0.000 0.424 135 V N 2.113 121.862 119.914 -0.274 0.000 3.278 135 V HA 0.407 4.527 4.120 -0.000 0.000 0.288 135 V C -1.352 174.598 176.094 -0.241 0.000 1.514 135 V CA -0.820 61.300 62.300 -0.300 0.000 1.051 135 V CB 2.761 34.250 31.823 -0.557 0.000 1.163 135 V HN 0.839 nan 8.190 nan 0.000 0.458 136 R N 3.841 124.224 120.500 -0.194 0.000 2.459 136 R HA 0.478 4.818 4.340 -0.000 0.000 0.281 136 R C -2.060 174.254 176.300 0.023 0.000 1.050 136 R CA -1.178 54.831 56.100 -0.152 0.000 1.055 136 R CB 0.111 30.210 30.300 -0.334 0.000 1.045 136 R HN 0.518 nan 8.270 nan 0.000 0.495 137 P HA -0.306 nan 4.420 nan 0.000 0.250 137 P C 0.665 178.047 177.300 0.136 0.000 0.775 137 P CA 2.118 65.264 63.100 0.076 0.000 1.105 137 P CB -0.388 31.355 31.700 0.072 0.000 0.784 138 G N -1.734 107.159 108.800 0.155 0.000 2.800 138 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.268 138 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.268 138 G C 0.502 175.504 174.900 0.170 0.000 0.707 138 G CA -0.029 45.141 45.100 0.118 0.000 2.070 138 G HN 0.330 nan 8.290 nan 0.000 0.579 139 Y N 0.910 121.240 120.300 0.050 0.000 2.475 139 Y HA 0.040 4.590 4.550 -0.000 0.000 0.289 139 Y C 2.536 178.447 175.900 0.019 0.000 1.121 139 Y CA 0.500 58.625 58.100 0.041 0.000 1.257 139 Y CB 0.098 38.570 38.460 0.021 0.000 1.026 139 Y HN 0.408 nan 8.280 nan 0.000 0.555 140 R N -0.133 120.385 120.500 0.031 0.000 2.249 140 R HA -0.124 4.216 4.340 -0.000 0.000 0.230 140 R C 1.412 177.651 176.300 -0.101 0.000 1.121 140 R CA 1.481 57.555 56.100 -0.044 0.000 0.997 140 R CB -0.384 29.920 30.300 0.006 0.000 0.867 140 R HN 0.320 nan 8.270 nan 0.000 0.465 141 V N 0.578 120.435 119.914 -0.095 0.000 2.594 141 V HA -0.159 3.961 4.120 -0.000 0.000 0.253 141 V C 2.149 178.160 176.094 -0.138 0.000 1.069 141 V CA 1.862 64.106 62.300 -0.093 0.000 1.082 141 V CB -0.360 31.422 31.823 -0.068 0.000 0.680 141 V HN 0.529 nan 8.190 nan 0.000 0.469 142 A N -1.605 121.066 122.820 -0.248 0.000 2.348 142 A HA 0.180 4.500 4.320 -0.000 0.000 0.224 142 A C 1.891 179.304 177.584 -0.286 0.000 1.227 142 A CA 0.109 51.980 52.037 -0.278 0.000 0.885 142 A CB 0.091 18.870 19.000 -0.368 0.000 0.933 142 A HN 0.298 nan 8.150 nan 0.000 0.506 143 K N 0.406 120.642 120.400 -0.273 0.000 2.373 143 K HA 0.102 4.422 4.320 -0.000 0.000 0.200 143 K C 0.809 177.353 176.600 -0.094 0.000 1.054 143 K CA 0.041 56.223 56.287 -0.175 0.000 1.065 143 K CB 0.377 32.788 32.500 -0.147 0.000 0.886 143 K HN 0.770 nan 8.250 nan 0.000 0.546 144 R N 0.511 120.959 120.500 -0.087 0.000 2.574 144 R HA 0.203 4.543 4.340 -0.000 0.000 0.266 144 R C -0.110 176.161 176.300 -0.048 0.000 1.157 144 R CA -0.292 55.775 56.100 -0.055 0.000 1.187 144 R CB 0.411 30.682 30.300 -0.048 0.000 1.179 144 R HN -0.305 nan 8.270 nan 0.000 0.600 145 D N 0.140 120.519 120.400 -0.035 0.000 2.232 145 D HA 0.007 4.647 4.640 -0.000 0.000 0.220 145 D C -0.160 176.122 176.300 -0.029 0.000 0.982 145 D CA 1.067 55.049 54.000 -0.030 0.000 0.892 145 D CB -0.052 40.734 40.800 -0.023 0.000 1.040 145 D HN 0.388 nan 8.370 nan 0.000 0.463 146 K N 1.033 121.417 120.400 -0.026 0.000 2.412 146 K HA 0.383 4.703 4.320 -0.000 0.000 0.281 146 K C 0.501 177.084 176.600 -0.027 0.000 1.027 146 K CA 0.321 56.594 56.287 -0.023 0.000 0.989 146 K CB 0.674 33.162 32.500 -0.020 0.000 0.935 146 K HN 0.118 nan 8.250 nan 0.000 0.475 147 A N 1.861 124.666 122.820 -0.025 0.000 2.681 147 A HA -0.229 4.091 4.320 -0.000 0.000 0.304 147 A C 0.624 178.188 177.584 -0.034 0.000 1.516 147 A CA 1.023 53.044 52.037 -0.026 0.000 0.837 147 A CB -2.322 16.664 19.000 -0.023 0.000 0.998 147 A HN 0.838 nan 8.150 nan 0.000 0.466 148 S N -1.423 114.254 115.700 -0.039 0.000 2.572 148 S HA 0.576 5.046 4.470 -0.000 0.000 0.267 148 S C 0.148 174.717 174.600 -0.050 0.000 1.361 148 S CA 0.594 58.763 58.200 -0.053 0.000 1.009 148 S CB 1.074 64.238 63.200 -0.060 0.000 0.888 148 S HN 1.127 nan 8.310 nan 0.000 0.553 149 R N -0.354 120.108 120.500 -0.063 0.000 2.634 149 R HA 0.451 4.791 4.340 -0.000 0.000 0.263 149 R C -1.022 175.241 176.300 -0.062 0.000 1.060 149 R CA -0.184 55.886 56.100 -0.051 0.000 0.898 149 R CB 2.016 32.291 30.300 -0.041 0.000 1.253 149 R HN 0.814 nan 8.270 nan 0.000 0.461 150 S N 2.950 118.624 115.700 -0.042 0.000 2.592 150 S HA 0.383 4.853 4.470 -0.000 0.000 0.271 150 S C 0.221 174.816 174.600 -0.007 0.000 1.326 150 S CA -0.640 57.539 58.200 -0.035 0.000 1.024 150 S CB 0.404 63.596 63.200 -0.013 0.000 0.921 150 S HN 0.386 nan 8.310 nan 0.000 0.527 151 I N 4.933 125.516 120.570 0.023 0.000 2.533 151 I HA 0.238 4.408 4.170 -0.000 0.000 0.284 151 I C -1.989 174.183 176.117 0.092 0.000 1.109 151 I CA -2.512 58.841 61.300 0.087 0.000 1.412 151 I CB -0.266 37.845 38.000 0.185 0.000 1.396 151 I HN 0.440 nan 8.210 nan 0.000 0.543 152 P HA 0.070 nan 4.420 nan 0.000 0.265 152 P C 1.063 178.424 177.300 0.103 0.000 1.193 152 P CA 0.009 63.157 63.100 0.080 0.000 0.765 152 P CB 0.344 32.086 31.700 0.069 0.000 0.823 153 T N 0.954 115.553 114.554 0.074 0.000 2.760 153 T HA -0.252 4.098 4.350 -0.000 0.000 0.269 153 T C 1.244 175.989 174.700 0.075 0.000 1.047 153 T CA 1.425 63.566 62.100 0.068 0.000 1.139 153 T CB -0.567 68.331 68.868 0.050 0.000 0.855 153 T HN 0.285 nan 8.240 nan 0.000 0.471 154 K N 0.687 121.138 120.400 0.084 0.000 2.147 154 K HA -0.046 4.274 4.320 -0.000 0.000 0.205 154 K C 2.026 178.701 176.600 0.126 0.000 1.049 154 K CA 1.333 57.674 56.287 0.090 0.000 0.936 154 K CB -0.546 32.006 32.500 0.086 0.000 0.722 154 K HN 0.572 nan 8.250 nan 0.000 0.446 155 H N 0.283 119.379 119.070 0.043 0.000 2.529 155 H HA 0.232 4.788 4.556 -0.000 0.000 0.277 155 H C -0.187 175.173 175.328 0.054 0.000 1.004 155 H CA -0.256 55.821 56.048 0.048 0.000 1.167 155 H CB 0.289 30.080 29.762 0.049 0.000 1.445 155 H HN -0.124 nan 8.280 nan 0.000 0.554 156 R N 0.262 120.785 120.500 0.039 0.000 2.577 156 R HA 0.172 4.512 4.340 -0.000 0.000 0.269 156 R C -0.382 175.895 176.300 -0.038 0.000 1.084 156 R CA -0.809 55.300 56.100 0.014 0.000 1.163 156 R CB 0.802 31.135 30.300 0.054 0.000 1.100 156 R HN 0.187 nan 8.270 nan 0.000 0.547 157 L N 1.209 122.411 121.223 -0.034 0.000 2.439 157 L HA 0.292 4.632 4.340 -0.000 0.000 0.259 157 L C -0.539 176.344 176.870 0.023 0.000 1.129 157 L CA 0.012 54.835 54.840 -0.028 0.000 0.803 157 L CB 0.913 42.949 42.059 -0.039 0.000 1.161 157 L HN 0.579 nan 8.230 nan 0.000 0.462 158 N N 1.291 120.017 118.700 0.043 0.000 2.380 158 N HA 0.533 5.273 4.740 -0.000 0.000 0.290 158 N C -2.344 173.228 175.510 0.103 0.000 1.236 158 N CA -1.302 51.786 53.050 0.063 0.000 0.780 158 N CB 0.951 39.463 38.487 0.042 0.000 1.438 158 N HN 0.239 nan 8.380 nan 0.000 0.491 159 P HA -0.178 nan 4.420 nan 0.000 0.215 159 P C 0.707 178.018 177.300 0.018 0.000 1.153 159 P CA 1.748 64.930 63.100 0.137 0.000 0.853 159 P CB 0.151 31.905 31.700 0.090 0.000 0.788 160 A N 0.227 123.043 122.820 -0.006 0.000 1.834 160 A HA -0.250 4.070 4.320 -0.000 0.000 0.216 160 A C 2.116 179.700 177.584 -0.001 0.000 1.203 160 A CA 2.181 54.196 52.037 -0.037 0.000 0.621 160 A CB -1.649 17.341 19.000 -0.016 0.000 0.841 160 A HN 0.113 nan 8.150 nan 0.000 0.446 161 D N -0.090 120.333 120.400 0.039 0.000 2.271 161 D HA -0.110 4.530 4.640 -0.000 0.000 0.207 161 D C 2.096 178.475 176.300 0.132 0.000 0.983 161 D CA 1.322 55.364 54.000 0.071 0.000 0.878 161 D CB -0.168 40.662 40.800 0.051 0.000 0.920 161 D HN 0.465 nan 8.370 nan 0.000 0.479 162 A N 0.736 123.650 122.820 0.156 0.000 1.832 162 A HA -0.104 4.216 4.320 -0.000 0.000 0.214 162 A C 2.586 180.320 177.584 0.251 0.000 1.204 162 A CA 1.029 53.245 52.037 0.299 0.000 0.606 162 A CB -0.889 18.390 19.000 0.466 0.000 0.849 162 A HN 0.096 nan 8.150 nan 0.000 0.445 163 V N 0.406 120.308 119.914 -0.020 0.000 2.250 163 V HA -0.352 3.768 4.120 -0.000 0.000 0.250 163 V C 3.053 179.099 176.094 -0.079 0.000 1.060 163 V CA 2.355 64.503 62.300 -0.255 0.000 1.030 163 V CB -1.611 29.938 31.823 -0.457 0.000 0.643 163 V HN 0.659 nan 8.190 nan 0.000 0.445 164 A N -0.007 122.799 122.820 -0.023 0.000 1.859 164 A HA -0.313 4.007 4.320 -0.000 0.000 0.218 164 A C 2.117 179.738 177.584 0.060 0.000 1.209 164 A CA 2.485 54.531 52.037 0.014 0.000 0.639 164 A CB -0.958 18.069 19.000 0.044 0.000 0.835 164 A HN 0.559 nan 8.150 nan 0.000 0.450 165 F N 0.903 120.861 119.950 0.014 0.000 2.043 165 F HA -0.239 4.288 4.527 -0.000 0.000 0.297 165 F C 2.013 177.840 175.800 0.045 0.000 1.121 165 F CA 2.081 60.102 58.000 0.035 0.000 1.199 165 F CB -0.526 38.507 39.000 0.054 0.000 0.968 165 F HN 0.236 nan 8.300 nan 0.000 0.478 166 I N 0.375 120.855 120.570 -0.150 0.000 2.113 166 I HA -0.307 3.863 4.170 -0.000 0.000 0.238 166 I C 2.481 178.473 176.117 -0.209 0.000 1.070 166 I CA 1.950 63.107 61.300 -0.239 0.000 1.332 166 I CB -1.009 37.000 38.000 0.015 0.000 1.044 166 I HN 0.232 nan 8.210 nan 0.000 0.402 167 E N 0.833 120.953 120.200 -0.134 0.000 2.208 167 E HA -0.301 4.049 4.350 -0.000 0.000 0.202 167 E C 1.658 178.176 176.600 -0.136 0.000 1.014 167 E CA 1.468 57.792 56.400 -0.127 0.000 0.819 167 E CB -0.082 29.546 29.700 -0.121 0.000 0.735 167 E HN 0.300 nan 8.360 nan 0.000 0.469 168 S N -0.312 115.289 115.700 -0.164 0.000 3.033 168 S HA 0.035 4.505 4.470 -0.000 0.000 0.258 168 S C -0.723 173.768 174.600 -0.182 0.000 1.207 168 S CA 0.328 58.430 58.200 -0.162 0.000 1.248 168 S CB -0.290 62.831 63.200 -0.131 0.000 0.932 168 S HN 0.194 nan 8.310 nan 0.000 0.472 169 T N 2.320 116.798 114.554 -0.128 0.000 3.751 169 T HA 0.192 4.542 4.350 -0.000 0.000 0.240 169 T C -1.374 173.480 174.700 0.257 0.000 1.004 169 T CA -0.529 61.602 62.100 0.052 0.000 1.645 169 T CB -0.317 68.517 68.868 -0.056 0.000 0.763 169 T HN 0.347 nan 8.240 nan 0.000 0.625 170 Y N 1.016 121.261 120.300 -0.092 0.000 3.125 170 Y HA -0.184 4.366 4.550 -0.000 0.000 0.200 170 Y C 0.326 176.179 175.900 -0.078 0.000 1.373 170 Y CA 0.618 58.674 58.100 -0.074 0.000 1.180 170 Y CB -2.209 36.214 38.460 -0.061 0.000 1.381 170 Y HN 0.852 nan 8.280 nan 0.000 0.501 171 D N -3.544 116.857 120.400 0.001 0.000 2.808 171 D HA 0.661 5.301 4.640 -0.000 0.000 0.294 171 D C -1.199 175.061 176.300 -0.068 0.000 1.278 171 D CA -0.864 53.117 54.000 -0.032 0.000 0.756 171 D CB 0.837 41.612 40.800 -0.041 0.000 1.271 171 D HN -0.015 nan 8.370 nan 0.000 0.425 172 V N -0.011 119.859 119.914 -0.073 0.000 2.994 172 V HA 0.534 4.654 4.120 -0.000 0.000 0.318 172 V C 0.949 176.982 176.094 -0.101 0.000 1.085 172 V CA -0.571 61.680 62.300 -0.083 0.000 0.998 172 V CB 1.273 33.055 31.823 -0.068 0.000 1.063 172 V HN 0.832 nan 8.190 nan 0.000 0.447 173 E N 1.349 121.479 120.200 -0.115 0.000 3.753 173 E HA 0.268 4.618 4.350 -0.000 0.000 0.554 173 E C 0.243 176.767 176.600 -0.126 0.000 0.301 173 E CA -0.488 55.819 56.400 -0.154 0.000 3.317 173 E CB -0.311 29.281 29.700 -0.180 0.000 2.350 173 E HN 0.230 nan 8.360 nan 0.000 0.382 174 V N 0.000 119.832 119.914 -0.137 0.000 2.409 174 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 174 V CA 0.000 62.244 62.300 -0.093 0.000 1.235 174 V CB 0.000 31.776 31.823 -0.078 0.000 1.184 174 V HN 0.000 nan 8.190 nan 0.000 0.556