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 1vq4_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 0.000 175.873 175.800 0.122 0.000 0.967 10 F CA 0.000 58.079 58.000 0.132 0.000 1.383 10 F CB 0.000 39.079 39.000 0.131 0.000 1.145 11 H N 2.079 120.182 119.070 -1.612 0.000 2.319 11 H HA -0.142 4.414 4.556 -0.000 0.000 0.297 11 H C 1.705 176.801 175.328 -0.387 0.000 1.097 11 H CA 2.129 57.558 56.048 -1.030 0.000 1.285 11 H CB -1.117 27.957 29.762 -1.146 0.000 1.368 11 H HN 0.731 nan 8.280 nan 0.000 0.495 12 E N 0.589 120.065 120.200 -1.207 0.000 2.048 12 E HA -0.156 4.194 4.350 -0.000 0.000 0.202 12 E C 1.303 177.728 176.600 -0.291 0.000 1.021 12 E CA 1.573 57.562 56.400 -0.685 0.000 0.825 12 E CB 0.048 29.375 29.700 -0.621 0.000 0.756 12 E HN 0.305 nan 8.360 nan 0.000 0.454 13 M N 0.486 119.968 119.600 -0.198 0.000 2.752 13 M HA 0.096 4.576 4.480 -0.000 0.000 0.216 13 M C 0.710 177.030 176.300 0.034 0.000 1.261 13 M CA 0.729 56.000 55.300 -0.049 0.000 1.020 13 M CB 0.006 32.604 32.600 -0.003 0.000 1.686 13 M HN 0.109 nan 8.290 nan 0.000 0.447 14 R N 0.168 120.643 120.500 -0.041 0.000 2.637 14 R HA 0.110 4.450 4.340 -0.000 0.000 0.262 14 R C -0.021 176.233 176.300 -0.077 0.000 0.959 14 R CA 0.124 56.217 56.100 -0.011 0.000 1.061 14 R CB 0.937 31.270 30.300 0.056 0.000 1.610 14 R HN 0.559 nan 8.270 nan 0.000 0.548 15 E N 3.405 123.548 120.200 -0.094 0.000 2.324 15 E HA 0.257 4.607 4.350 -0.000 0.000 0.271 15 E C -2.393 174.111 176.600 -0.160 0.000 1.028 15 E CA -1.994 54.360 56.400 -0.076 0.000 0.890 15 E CB 0.330 30.015 29.700 -0.025 0.000 1.004 15 E HN -0.184 nan 8.360 nan 0.000 0.431 16 P HA -0.113 nan 4.420 nan 0.000 0.269 16 P C -0.673 176.138 177.300 -0.816 0.000 1.205 16 P CA 0.420 63.150 63.100 -0.616 0.000 0.780 16 P CB 0.382 31.563 31.700 -0.864 0.000 0.858 17 R N 0.286 120.343 120.500 -0.739 0.000 2.712 17 R HA 0.539 4.879 4.340 -0.000 0.000 0.272 17 R C -1.529 174.613 176.300 -0.263 0.000 1.032 17 R CA -0.904 54.950 56.100 -0.410 0.000 0.874 17 R CB 0.618 30.817 30.300 -0.168 0.000 1.256 17 R HN 0.188 nan 8.270 nan 0.000 0.468 18 I N 2.056 122.600 120.570 -0.042 0.000 2.325 18 I HA 0.118 4.288 4.170 -0.000 0.000 0.291 18 I C 1.200 177.297 176.117 -0.034 0.000 1.019 18 I CA -0.134 61.170 61.300 0.006 0.000 1.302 18 I CB 1.686 39.754 38.000 0.114 0.000 1.401 18 I HN 0.867 nan 8.210 nan 0.000 0.485 19 E N 7.300 127.452 120.200 -0.081 0.000 2.075 19 E HA 0.002 4.352 4.350 -0.000 0.000 0.190 19 E C 0.057 176.627 176.600 -0.050 0.000 0.969 19 E CA 0.661 57.013 56.400 -0.080 0.000 0.815 19 E CB 0.553 30.161 29.700 -0.153 0.000 0.776 19 E HN 0.681 nan 8.360 nan 0.000 0.457 20 K N -1.123 119.240 120.400 -0.061 0.000 2.587 20 K HA 0.405 4.725 4.320 -0.000 0.000 0.276 20 K C -1.583 174.971 176.600 -0.077 0.000 0.956 20 K CA -0.871 55.380 56.287 -0.060 0.000 0.857 20 K CB 2.130 34.592 32.500 -0.064 0.000 1.431 20 K HN -0.121 nan 8.250 nan 0.000 0.420 21 V N 2.050 121.911 119.914 -0.088 0.000 2.357 21 V HA 0.264 4.384 4.120 -0.000 0.000 0.281 21 V C -0.696 175.286 176.094 -0.188 0.000 1.015 21 V CA -0.832 61.399 62.300 -0.115 0.000 0.827 21 V CB 1.441 33.240 31.823 -0.041 0.000 1.018 21 V HN 0.592 nan 8.190 nan 0.000 0.432 22 V N 5.862 125.665 119.914 -0.185 0.000 2.432 22 V HA 0.468 4.588 4.120 -0.000 0.000 0.275 22 V C 0.079 176.051 176.094 -0.203 0.000 1.043 22 V CA -0.502 61.686 62.300 -0.186 0.000 0.925 22 V CB 1.745 33.476 31.823 -0.153 0.000 0.985 22 V HN 0.716 nan 8.190 nan 0.000 0.466 23 V N 3.173 122.955 119.914 -0.220 0.000 2.378 23 V HA 0.723 4.843 4.120 -0.000 0.000 0.288 23 V C -0.499 175.562 176.094 -0.055 0.000 1.016 23 V CA -0.327 61.863 62.300 -0.184 0.000 0.840 23 V CB 1.302 32.922 31.823 -0.337 0.000 0.994 23 V HN 1.041 nan 8.190 nan 0.000 0.431 24 H N 5.328 124.313 119.070 -0.142 0.000 2.928 24 H HA 0.701 5.257 4.556 -0.000 0.000 0.371 24 H C -1.905 173.370 175.328 -0.088 0.000 1.186 24 H CA -1.645 54.339 56.048 -0.108 0.000 1.134 24 H CB 2.420 32.121 29.762 -0.102 0.000 1.824 24 H HN 0.698 nan 8.280 nan 0.000 0.554 25 M N 2.464 121.594 119.600 -0.782 0.000 2.085 25 M HA 0.291 4.771 4.480 -0.000 0.000 0.309 25 M C 0.377 176.198 176.300 -0.798 0.000 0.947 25 M CA -0.747 54.142 55.300 -0.685 0.000 0.918 25 M CB 2.085 34.508 32.600 -0.296 0.000 1.504 25 M HN 0.832 nan 8.290 nan 0.000 0.420 26 G N 4.094 112.444 108.800 -0.751 0.000 3.064 26 G HA2 0.394 4.354 3.960 -0.000 0.000 0.286 26 G HA3 0.394 4.354 3.960 -0.000 0.000 0.286 26 G C 0.618 175.416 174.900 -0.171 0.000 0.834 26 G CA -0.298 44.656 45.100 -0.243 0.000 1.856 26 G HN 0.754 nan 8.290 nan 0.000 0.559 27 I N 0.996 121.443 120.570 -0.206 0.000 2.332 27 I HA 0.164 4.334 4.170 -0.000 0.000 0.211 27 I C 2.048 177.963 176.117 -0.335 0.000 1.055 27 I CA 1.526 62.675 61.300 -0.252 0.000 1.366 27 I CB 0.007 37.843 38.000 -0.273 0.000 1.173 27 I HN 0.438 nan 8.210 nan 0.000 0.400 28 G N -1.002 107.495 108.800 -0.505 0.000 4.541 28 G HA2 0.126 4.086 3.960 -0.000 0.000 0.221 28 G HA3 0.126 4.086 3.960 -0.000 0.000 0.221 28 G C -0.294 174.334 174.900 -0.453 0.000 0.774 28 G CA 0.013 44.844 45.100 -0.448 0.000 1.044 28 G HN 0.762 nan 8.290 nan 0.000 0.768 36 N N 1.031 119.736 118.700 0.008 0.000 2.588 36 N HA -0.080 4.660 4.740 -0.000 0.000 0.190 36 N C 1.196 176.704 175.510 -0.004 0.000 1.094 36 N CA 1.714 54.765 53.050 0.002 0.000 0.921 36 N CB -0.308 38.182 38.487 0.005 0.000 0.959 36 N HN 0.949 nan 8.380 nan 0.000 0.448 37 A N 0.661 123.475 122.820 -0.009 0.000 2.178 37 A HA 0.029 4.349 4.320 -0.000 0.000 0.211 37 A C 1.999 179.569 177.584 -0.024 0.000 1.157 37 A CA 0.109 52.134 52.037 -0.019 0.000 0.780 37 A CB -0.265 18.714 19.000 -0.035 0.000 0.828 37 A HN 0.295 nan 8.150 nan 0.000 0.476 38 E N 0.561 120.748 120.200 -0.022 0.000 2.130 38 E HA -0.220 4.130 4.350 -0.000 0.000 0.196 38 E C 1.038 177.628 176.600 -0.016 0.000 0.998 38 E CA 1.266 57.653 56.400 -0.022 0.000 0.806 38 E CB -0.163 29.526 29.700 -0.019 0.000 0.738 38 E HN 0.557 nan 8.360 nan 0.000 0.459 39 D N 0.798 121.192 120.400 -0.011 0.000 2.116 39 D HA -0.202 4.438 4.640 -0.000 0.000 0.193 39 D C 2.190 178.489 176.300 -0.001 0.000 0.998 39 D CA 1.533 55.529 54.000 -0.005 0.000 0.836 39 D CB -0.300 40.498 40.800 -0.003 0.000 0.951 39 D HN 0.397 nan 8.370 nan 0.000 0.449 40 I N -1.547 119.023 120.570 -0.001 0.000 2.315 40 I HA -0.159 4.011 4.170 -0.000 0.000 0.248 40 I C 2.440 178.565 176.117 0.015 0.000 1.117 40 I CA 0.919 62.224 61.300 0.008 0.000 1.404 40 I CB -0.548 37.456 38.000 0.006 0.000 1.071 40 I HN -0.092 nan 8.210 nan 0.000 0.419 41 L N 1.638 122.860 121.223 -0.002 0.000 2.083 41 L HA -0.060 4.280 4.340 -0.000 0.000 0.209 41 L C 2.828 179.692 176.870 -0.010 0.000 1.083 41 L CA 1.523 56.357 54.840 -0.010 0.000 0.752 41 L CB -0.946 41.088 42.059 -0.041 0.000 0.899 41 L HN 0.442 nan 8.230 nan 0.000 0.433 42 G N -0.347 108.447 108.800 -0.010 0.000 2.421 42 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.216 42 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.216 42 G C 1.391 176.297 174.900 0.010 0.000 1.171 42 G CA 0.527 45.622 45.100 -0.009 0.000 0.775 42 G HN 0.426 nan 8.290 nan 0.000 0.543 43 E N -0.164 120.048 120.200 0.019 0.000 2.106 43 E HA 0.010 4.360 4.350 -0.000 0.000 0.192 43 E C 2.332 178.966 176.600 0.058 0.000 0.984 43 E CA 0.391 56.809 56.400 0.031 0.000 0.806 43 E CB -0.067 29.647 29.700 0.025 0.000 0.750 43 E HN 0.477 nan 8.360 nan 0.000 0.458 44 I N 1.479 122.098 120.570 0.081 0.000 2.546 44 I HA -0.197 3.973 4.170 -0.000 0.000 0.255 44 I C 2.202 178.474 176.117 0.259 0.000 1.163 44 I CA 1.362 62.758 61.300 0.161 0.000 1.457 44 I CB 0.020 38.140 38.000 0.200 0.000 1.092 44 I HN 0.219 nan 8.210 nan 0.000 0.434 45 T N -3.066 111.566 114.554 0.130 0.000 3.252 45 T HA 0.365 4.715 4.350 -0.000 0.000 0.233 45 T C 1.372 176.108 174.700 0.060 0.000 0.975 45 T CA 0.610 62.751 62.100 0.069 0.000 1.318 45 T CB 0.344 69.129 68.868 -0.138 0.000 1.014 45 T HN 0.289 nan 8.240 nan 0.000 0.418 46 G N 1.227 110.037 108.800 0.016 0.000 2.789 46 G HA2 0.144 4.104 3.960 -0.000 0.000 0.218 46 G HA3 0.144 4.104 3.960 -0.000 0.000 0.218 46 G C -0.289 174.608 174.900 -0.005 0.000 0.980 46 G CA 0.074 45.183 45.100 0.015 0.000 0.848 46 G HN 1.009 nan 8.290 nan 0.000 0.591 47 Q N -0.554 119.233 119.800 -0.021 0.000 2.575 47 Q HA 0.723 5.063 4.340 -0.000 0.000 0.290 47 Q C -0.297 175.683 176.000 -0.032 0.000 0.963 47 Q CA -1.255 54.533 55.803 -0.026 0.000 0.783 47 Q CB 0.753 29.471 28.738 -0.033 0.000 1.467 47 Q HN 0.136 nan 8.270 nan 0.000 0.402 48 M N 1.761 121.344 119.600 -0.027 0.000 2.252 48 M HA 0.207 4.686 4.480 -0.000 0.000 0.329 48 M C -1.978 174.300 176.300 -0.037 0.000 1.101 48 M CA -0.740 54.544 55.300 -0.027 0.000 1.117 48 M CB -0.167 32.420 32.600 -0.022 0.000 1.563 48 M HN 0.555 nan 8.290 nan 0.000 0.445 49 P HA 0.537 nan 4.420 nan 0.000 0.301 49 P C -1.346 175.936 177.300 -0.030 0.000 1.309 49 P CA -0.601 62.477 63.100 -0.037 0.000 0.782 49 P CB 0.884 32.564 31.700 -0.034 0.000 1.282 50 V N 0.291 120.190 119.914 -0.026 0.000 2.623 50 V HA 0.342 4.462 4.120 -0.000 0.000 0.304 50 V C 0.351 176.437 176.094 -0.012 0.000 1.054 50 V CA -0.930 61.357 62.300 -0.020 0.000 0.882 50 V CB 1.613 33.422 31.823 -0.024 0.000 1.002 50 V HN 0.433 nan 8.190 nan 0.000 0.424 51 R N 1.865 122.357 120.500 -0.012 0.000 2.756 51 R HA 0.283 4.623 4.340 -0.000 0.000 0.264 51 R C -0.095 176.202 176.300 -0.005 0.000 1.026 51 R CA 0.213 56.307 56.100 -0.009 0.000 1.121 51 R CB 0.266 30.559 30.300 -0.011 0.000 0.999 51 R HN 0.717 nan 8.270 nan 0.000 0.449 52 T N 3.601 118.156 114.554 0.000 0.000 2.930 52 T HA 0.263 4.613 4.350 -0.000 0.000 0.313 52 T C -0.110 174.588 174.700 -0.003 0.000 1.019 52 T CA -0.727 61.376 62.100 0.005 0.000 1.004 52 T CB 1.193 70.085 68.868 0.041 0.000 0.987 52 T HN 0.242 nan 8.240 nan 0.000 0.456 53 K N 1.626 122.021 120.400 -0.009 0.000 2.107 53 K HA 0.802 5.122 4.320 -0.000 0.000 0.251 53 K C 0.157 176.751 176.600 -0.010 0.000 1.012 53 K CA -0.734 55.546 56.287 -0.010 0.000 0.920 53 K CB 0.925 33.419 32.500 -0.011 0.000 1.033 53 K HN 0.589 nan 8.250 nan 0.000 0.478 54 A N 1.387 124.201 122.820 -0.009 0.000 2.344 54 A HA 0.593 4.913 4.320 -0.000 0.000 0.307 54 A C -1.028 176.553 177.584 -0.005 0.000 1.151 54 A CA -0.748 51.285 52.037 -0.007 0.000 0.842 54 A CB 1.046 20.043 19.000 -0.006 0.000 1.350 54 A HN 0.630 nan 8.150 nan 0.000 0.459 55 K N 0.285 120.683 120.400 -0.003 0.000 2.385 55 K HA 0.701 5.021 4.320 -0.000 0.000 0.248 55 K C -1.155 175.448 176.600 0.005 0.000 0.955 55 K CA -0.751 55.536 56.287 -0.000 0.000 0.816 55 K CB 2.038 34.536 32.500 -0.004 0.000 1.250 55 K HN 0.789 nan 8.250 nan 0.000 0.434 56 R N -0.251 120.254 120.500 0.007 0.000 1.403 56 R HA -0.120 4.220 4.340 -0.000 0.000 0.455 56 R C -0.952 175.359 176.300 0.019 0.000 1.336 56 R CA 0.366 56.472 56.100 0.012 0.000 1.354 56 R CB -0.982 29.324 30.300 0.010 0.000 3.536 56 R HN 0.681 nan 8.270 nan 0.000 0.519 57 T N 2.172 116.740 114.554 0.024 0.000 2.889 57 T HA 0.526 4.876 4.350 -0.000 0.000 0.291 57 T C -0.082 174.640 174.700 0.038 0.000 0.995 57 T CA -0.591 61.531 62.100 0.036 0.000 1.092 57 T CB 1.246 70.137 68.868 0.038 0.000 0.954 57 T HN 0.285 nan 8.240 nan 0.000 0.506 58 V N 1.913 121.858 119.914 0.053 0.000 2.823 58 V HA 0.537 4.657 4.120 -0.000 0.000 0.312 58 V C 1.445 177.580 176.094 0.069 0.000 1.072 58 V CA -0.819 61.512 62.300 0.052 0.000 0.937 58 V CB 1.867 33.719 31.823 0.048 0.000 1.013 58 V HN 0.988 nan 8.190 nan 0.000 0.430 59 G N 1.255 110.085 108.800 0.051 0.000 2.448 59 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.219 59 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.219 59 G C 0.684 175.627 174.900 0.072 0.000 1.127 59 G CA 0.692 45.818 45.100 0.045 0.000 0.766 59 G HN 0.934 nan 8.290 nan 0.000 0.552 60 E N 0.066 120.319 120.200 0.089 0.000 2.975 60 E HA 0.097 4.447 4.350 -0.000 0.000 0.301 60 E C 0.208 176.941 176.600 0.221 0.000 1.554 60 E CA -0.849 55.624 56.400 0.121 0.000 1.716 60 E CB -1.247 28.505 29.700 0.088 0.000 1.365 60 E HN 0.414 nan 8.360 nan 0.000 0.469 61 F N 0.949 120.913 119.950 0.023 0.000 3.054 61 F HA -0.288 4.239 4.527 -0.000 0.000 0.264 61 F C -0.338 175.480 175.800 0.031 0.000 0.956 61 F CA 0.406 58.421 58.000 0.025 0.000 0.882 61 F CB -0.378 38.638 39.000 0.026 0.000 0.841 61 F HN 0.329 nan 8.300 nan 0.000 0.720 62 D N 1.335 121.868 120.400 0.223 0.000 2.863 62 D HA 0.235 4.875 4.640 -0.000 0.000 0.323 62 D C 1.138 177.495 176.300 0.096 0.000 1.286 62 D CA -0.094 53.965 54.000 0.099 0.000 0.921 62 D CB -0.111 40.727 40.800 0.063 0.000 1.024 62 D HN 0.456 nan 8.370 nan 0.000 0.505 63 I N -1.978 118.671 120.570 0.131 0.000 2.703 63 I HA 0.262 4.432 4.170 -0.000 0.000 0.259 63 I C 1.189 177.343 176.117 0.060 0.000 1.151 63 I CA -0.297 61.064 61.300 0.102 0.000 1.470 63 I CB -0.005 38.076 38.000 0.136 0.000 1.112 63 I HN -0.095 nan 8.210 nan 0.000 0.437 64 R N 3.001 123.527 120.500 0.044 0.000 2.473 64 R HA -0.072 4.268 4.340 -0.000 0.000 0.315 64 R C 1.237 177.544 176.300 0.012 0.000 0.972 64 R CA 0.331 56.443 56.100 0.019 0.000 1.047 64 R CB 0.451 30.747 30.300 -0.006 0.000 0.932 64 R HN 0.496 nan 8.270 nan 0.000 0.411 65 E N 3.236 123.444 120.200 0.012 0.000 1.992 65 E HA -0.099 4.251 4.350 -0.000 0.000 0.202 65 E C 0.213 176.813 176.600 0.001 0.000 1.007 65 E CA 1.310 57.714 56.400 0.007 0.000 0.857 65 E CB -0.217 29.487 29.700 0.007 0.000 0.796 65 E HN 0.749 nan 8.360 nan 0.000 0.486 66 G N 1.550 110.350 108.800 -0.001 0.000 2.394 66 G HA2 0.291 4.251 3.960 -0.000 0.000 0.298 66 G HA3 0.291 4.251 3.960 -0.000 0.000 0.298 66 G C -1.177 173.718 174.900 -0.008 0.000 1.087 66 G CA 0.079 45.176 45.100 -0.005 0.000 1.035 66 G HN 0.458 nan 8.290 nan 0.000 0.420 67 D N 1.915 122.309 120.400 -0.010 0.000 2.747 67 D HA 0.169 4.809 4.640 -0.000 0.000 0.218 67 D C -3.310 172.982 176.300 -0.014 0.000 1.230 67 D CA -1.577 52.415 54.000 -0.013 0.000 0.774 67 D CB 1.080 41.869 40.800 -0.018 0.000 1.667 67 D HN 0.082 nan 8.370 nan 0.000 0.499 68 P HA 0.117 nan 4.420 nan 0.000 0.259 68 P C 0.247 177.537 177.300 -0.017 0.000 1.163 68 P CA 0.400 63.493 63.100 -0.012 0.000 0.760 68 P CB 0.518 32.213 31.700 -0.008 0.000 0.762 69 I N 1.104 121.657 120.570 -0.027 0.000 5.157 69 I HA 0.262 4.432 4.170 -0.000 0.000 0.350 69 I C 0.906 176.979 176.117 -0.073 0.000 1.233 69 I CA 0.112 61.376 61.300 -0.059 0.000 1.476 69 I CB 0.969 38.940 38.000 -0.048 0.000 1.619 69 I HN 0.479 nan 8.210 nan 0.000 0.557 70 G N 1.019 109.799 108.800 -0.033 0.000 2.600 70 G HA2 0.800 4.760 3.960 -0.000 0.000 0.293 70 G HA3 0.800 4.760 3.960 -0.000 0.000 0.293 70 G C -2.036 172.864 174.900 0.000 0.000 1.408 70 G CA 0.054 45.136 45.100 -0.030 0.000 0.782 70 G HN 0.122 nan 8.290 nan 0.000 0.482 71 A N -0.393 122.427 122.820 0.001 0.000 2.556 71 A HA 0.968 5.288 4.320 -0.000 0.000 0.294 71 A C -0.658 176.956 177.584 0.050 0.000 1.091 71 A CA -0.319 51.723 52.037 0.008 0.000 0.704 71 A CB 2.130 21.114 19.000 -0.028 0.000 1.300 71 A HN 1.424 nan 8.150 nan 0.000 0.406 72 K N -0.629 119.786 120.400 0.025 0.000 2.548 72 K HA 0.821 5.141 4.320 -0.000 0.000 0.282 72 K C -1.874 174.700 176.600 -0.043 0.000 1.006 72 K CA -0.828 55.471 56.287 0.021 0.000 0.892 72 K CB 2.082 34.593 32.500 0.018 0.000 1.499 72 K HN 0.610 nan 8.250 nan 0.000 0.433 73 V N 0.978 120.842 119.914 -0.084 0.000 2.668 73 V HA 0.383 4.503 4.120 -0.000 0.000 0.304 73 V C -0.956 175.051 176.094 -0.145 0.000 1.071 73 V CA -0.698 61.531 62.300 -0.117 0.000 0.894 73 V CB 1.882 33.610 31.823 -0.157 0.000 1.008 73 V HN 0.962 nan 8.190 nan 0.000 0.425 74 T N 3.383 117.867 114.554 -0.116 0.000 2.770 74 T HA 0.771 5.121 4.350 -0.000 0.000 0.297 74 T C -0.614 174.021 174.700 -0.108 0.000 0.997 74 T CA -0.466 61.566 62.100 -0.112 0.000 0.949 74 T CB 0.567 69.387 68.868 -0.079 0.000 0.941 74 T HN 0.375 nan 8.240 nan 0.000 0.457 75 L N 3.636 124.780 121.223 -0.132 0.000 2.322 75 L HA 0.688 5.028 4.340 -0.000 0.000 0.279 75 L C 0.611 177.446 176.870 -0.058 0.000 1.036 75 L CA -1.031 53.747 54.840 -0.103 0.000 0.807 75 L CB 1.473 43.444 42.059 -0.146 0.000 1.226 75 L HN 0.563 nan 8.230 nan 0.000 0.433 76 R N 1.764 122.245 120.500 -0.032 0.000 2.725 76 R HA 0.460 4.800 4.340 -0.000 0.000 0.277 76 R C -1.068 175.234 176.300 0.003 0.000 0.987 76 R CA -0.886 55.207 56.100 -0.013 0.000 0.901 76 R CB 2.104 32.397 30.300 -0.012 0.000 1.207 76 R HN 0.704 nan 8.270 nan 0.000 0.463 77 D N 0.906 121.315 120.400 0.014 0.000 3.507 77 D HA -0.232 4.408 4.640 -0.000 0.000 0.195 77 D C 0.861 177.181 176.300 0.033 0.000 1.323 77 D CA 1.455 55.469 54.000 0.023 0.000 1.106 77 D CB -0.212 40.598 40.800 0.016 0.000 0.619 77 D HN 0.746 nan 8.370 nan 0.000 0.732 78 E N 0.075 120.292 120.200 0.029 0.000 2.049 78 E HA -0.209 4.141 4.350 -0.000 0.000 0.198 78 E C 2.165 178.791 176.600 0.044 0.000 1.007 78 E CA 1.584 58.004 56.400 0.033 0.000 0.809 78 E CB -0.194 29.521 29.700 0.025 0.000 0.749 78 E HN 0.353 nan 8.360 nan 0.000 0.450 79 M N 0.374 119.995 119.600 0.034 0.000 2.146 79 M HA -0.236 4.244 4.480 -0.000 0.000 0.256 79 M C 2.370 178.711 176.300 0.068 0.000 1.075 79 M CA 1.632 56.956 55.300 0.039 0.000 1.082 79 M CB -1.105 31.500 32.600 0.008 0.000 1.355 79 M HN 0.191 nan 8.290 nan 0.000 0.402 80 A N -0.488 122.367 122.820 0.059 0.000 1.898 80 A HA -0.096 4.224 4.320 -0.000 0.000 0.214 80 A C 2.101 179.779 177.584 0.156 0.000 1.183 80 A CA 1.135 53.226 52.037 0.090 0.000 0.622 80 A CB -0.423 18.607 19.000 0.050 0.000 0.824 80 A HN 0.536 nan 8.150 nan 0.000 0.444 81 E N 0.139 120.404 120.200 0.108 0.000 2.028 81 E HA -0.182 4.168 4.350 -0.000 0.000 0.191 81 E C 1.784 178.430 176.600 0.077 0.000 0.988 81 E CA 1.269 57.722 56.400 0.088 0.000 0.799 81 E CB -0.265 29.464 29.700 0.049 0.000 0.755 81 E HN 0.690 nan 8.360 nan 0.000 0.447 82 E N -0.089 120.154 120.200 0.072 0.000 2.393 82 E HA -0.198 4.152 4.350 -0.000 0.000 0.201 82 E C 1.587 178.243 176.600 0.094 0.000 1.025 82 E CA 0.626 57.059 56.400 0.055 0.000 0.856 82 E CB -0.117 29.616 29.700 0.055 0.000 0.771 82 E HN 0.224 nan 8.360 nan 0.000 0.526 83 F N 0.258 120.214 119.950 0.009 0.000 2.446 83 F HA 0.120 4.647 4.527 -0.000 0.000 0.292 83 F C 1.652 177.480 175.800 0.047 0.000 1.096 83 F CA 0.404 58.416 58.000 0.021 0.000 1.438 83 F CB 0.253 39.263 39.000 0.017 0.000 1.107 83 F HN -0.129 nan 8.300 nan 0.000 0.546 84 L N -0.037 121.244 121.223 0.097 0.000 2.240 84 L HA -0.070 4.270 4.340 -0.000 0.000 0.211 84 L C 1.779 178.615 176.870 -0.057 0.000 1.106 84 L CA 0.680 55.551 54.840 0.051 0.000 0.793 84 L CB -0.598 41.552 42.059 0.151 0.000 0.927 84 L HN 0.113 nan 8.230 nan 0.000 0.446 85 Q N -0.295 119.455 119.800 -0.083 0.000 2.547 85 Q HA -0.081 4.259 4.340 -0.000 0.000 0.217 85 Q C 1.170 177.094 176.000 -0.126 0.000 0.978 85 Q CA 1.322 57.046 55.803 -0.131 0.000 0.962 85 Q CB -0.014 28.641 28.738 -0.138 0.000 0.990 85 Q HN 0.647 nan 8.270 nan 0.000 0.538 86 T N -6.072 108.388 114.554 -0.157 0.000 3.304 86 T HA 0.247 4.597 4.350 -0.000 0.000 0.269 86 T C 1.725 176.311 174.700 -0.189 0.000 0.895 86 T CA 0.248 62.250 62.100 -0.164 0.000 0.948 86 T CB -0.323 68.435 68.868 -0.183 0.000 1.242 86 T HN 0.116 nan 8.240 nan 0.000 0.522 87 A N 2.335 124.972 122.820 -0.304 0.000 1.832 87 A HA 0.243 4.563 4.320 -0.000 0.000 0.214 87 A C 2.239 179.863 177.584 0.066 0.000 1.200 87 A CA 1.490 53.417 52.037 -0.183 0.000 0.610 87 A CB -1.200 17.596 19.000 -0.340 0.000 0.842 87 A HN 0.427 nan 8.150 nan 0.000 0.444 88 L N -0.302 120.930 121.223 0.016 0.000 2.010 88 L HA -0.229 4.111 4.340 -0.000 0.000 0.219 88 L C -0.256 176.517 176.870 -0.161 0.000 1.077 88 L CA 2.223 56.958 54.840 -0.175 0.000 0.773 88 L CB -1.838 40.166 42.059 -0.091 0.000 0.892 88 L HN 0.244 nan 8.230 nan 0.000 0.436 89 P HA -0.212 nan 4.420 nan 0.000 0.218 89 P C 1.417 178.692 177.300 -0.041 0.000 1.154 89 P CA 1.460 64.526 63.100 -0.056 0.000 0.872 89 P CB -0.083 31.591 31.700 -0.043 0.000 0.790 90 L N -2.577 118.638 121.223 -0.014 0.000 2.737 90 L HA 0.192 4.532 4.340 -0.000 0.000 0.246 90 L C 0.876 177.780 176.870 0.056 0.000 1.153 90 L CA -0.326 54.533 54.840 0.030 0.000 0.920 90 L CB -0.952 41.143 42.059 0.060 0.000 1.090 90 L HN -0.046 nan 8.230 nan 0.000 0.430 91 A N -0.060 122.743 122.820 -0.028 0.000 2.556 91 A HA 0.610 4.930 4.320 -0.000 0.000 0.294 91 A C -0.729 176.805 177.584 -0.083 0.000 1.091 91 A CA -0.608 51.405 52.037 -0.039 0.000 0.704 91 A CB 1.211 20.116 19.000 -0.158 0.000 1.300 91 A HN 0.228 nan 8.150 nan 0.000 0.406 92 E N 1.899 122.081 120.200 -0.030 0.000 2.400 92 E HA 0.354 4.704 4.350 -0.000 0.000 0.232 92 E C -0.857 175.734 176.600 -0.016 0.000 0.988 92 E CA -0.306 56.078 56.400 -0.027 0.000 0.823 92 E CB 0.661 30.362 29.700 0.002 0.000 1.246 92 E HN 0.549 nan 8.360 nan 0.000 0.441 93 L N 1.819 123.005 121.223 -0.062 0.000 2.543 93 L HA 0.163 4.503 4.340 -0.000 0.000 0.285 93 L C 0.486 177.381 176.870 0.041 0.000 1.236 93 L CA 0.234 55.065 54.840 -0.014 0.000 0.871 93 L CB 0.060 42.066 42.059 -0.089 0.000 1.121 93 L HN 0.451 nan 8.230 nan 0.000 0.501 94 A N 2.399 125.296 122.820 0.127 0.000 2.486 94 A HA 0.619 4.939 4.320 -0.000 0.000 0.289 94 A C 0.573 178.237 177.584 0.133 0.000 1.176 94 A CA -0.391 51.701 52.037 0.092 0.000 0.757 94 A CB 1.304 20.357 19.000 0.088 0.000 1.337 94 A HN 0.696 nan 8.150 nan 0.000 0.423 95 T N 0.786 115.354 114.554 0.023 0.000 2.590 95 T HA -0.120 4.230 4.350 -0.000 0.000 0.257 95 T C 2.328 177.110 174.700 0.136 0.000 1.080 95 T CA 2.676 64.755 62.100 -0.034 0.000 1.180 95 T CB -0.641 68.188 68.868 -0.066 0.000 0.865 95 T HN 1.248 nan 8.240 nan 0.000 0.403 96 S N 2.116 117.883 115.700 0.110 0.000 2.421 96 S HA -0.305 4.165 4.470 -0.000 0.000 0.239 96 S C 1.821 176.541 174.600 0.201 0.000 1.054 96 S CA 1.539 59.817 58.200 0.131 0.000 1.035 96 S CB -0.935 62.319 63.200 0.091 0.000 0.840 96 S HN 0.584 nan 8.310 nan 0.000 0.475 97 Q N 0.114 120.069 119.800 0.258 0.000 2.591 97 Q HA 0.166 4.506 4.340 -0.000 0.000 0.219 97 Q C -0.723 175.452 176.000 0.292 0.000 0.981 97 Q CA 0.275 56.237 55.803 0.266 0.000 0.945 97 Q CB -0.230 28.669 28.738 0.268 0.000 0.985 97 Q HN 0.579 nan 8.270 nan 0.000 0.542 98 F N -0.070 119.947 119.950 0.112 0.000 2.425 98 F HA 0.191 4.718 4.527 -0.000 0.000 0.331 98 F C 0.606 176.472 175.800 0.109 0.000 1.085 98 F CA -1.753 56.327 58.000 0.135 0.000 1.028 98 F CB 1.191 40.237 39.000 0.076 0.000 1.177 98 F HN -0.139 nan 8.300 nan 0.000 0.487 99 D N 0.613 121.136 120.400 0.205 0.000 2.393 99 D HA 0.070 4.710 4.640 -0.000 0.000 0.246 99 D C 0.297 176.689 176.300 0.153 0.000 1.275 99 D CA 0.204 54.285 54.000 0.134 0.000 0.979 99 D CB 0.785 41.632 40.800 0.078 0.000 1.101 99 D HN 0.552 nan 8.370 nan 0.000 0.505 100 D N -1.343 119.118 120.400 0.101 0.000 2.305 100 D HA 0.012 4.652 4.640 -0.000 0.000 0.206 100 D C 1.123 177.472 176.300 0.082 0.000 0.974 100 D CA 0.712 54.764 54.000 0.088 0.000 0.871 100 D CB 0.205 41.042 40.800 0.063 0.000 0.947 100 D HN 0.255 nan 8.370 nan 0.000 0.516 101 T N -0.898 113.701 114.554 0.075 0.000 3.129 101 T HA 0.317 4.667 4.350 -0.000 0.000 0.251 101 T C 1.485 176.226 174.700 0.070 0.000 1.117 101 T CA 0.506 62.640 62.100 0.057 0.000 1.034 101 T CB 0.424 69.314 68.868 0.036 0.000 0.968 101 T HN 0.294 nan 8.240 nan 0.000 0.526 102 G N 1.851 110.729 108.800 0.131 0.000 2.130 102 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.216 102 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.216 102 G C -0.228 174.798 174.900 0.209 0.000 0.999 102 G CA -0.511 44.712 45.100 0.205 0.000 0.686 102 G HN 0.553 nan 8.290 nan 0.000 0.515 103 N N -0.807 117.971 118.700 0.130 0.000 2.518 103 N HA 0.888 5.628 4.740 -0.000 0.000 0.284 103 N C -0.458 175.058 175.510 0.010 0.000 1.230 103 N CA -0.387 52.697 53.050 0.057 0.000 0.941 103 N CB 1.188 39.656 38.487 -0.033 0.000 1.219 103 N HN 0.613 nan 8.380 nan 0.000 0.560 104 F N -2.317 117.459 119.950 -0.290 0.000 2.725 104 F HA 0.564 5.091 4.527 -0.000 0.000 0.309 104 F C -1.320 174.400 175.800 -0.133 0.000 1.132 104 F CA -0.930 56.841 58.000 -0.381 0.000 0.957 104 F CB 1.419 39.826 39.000 -0.989 0.000 1.286 104 F HN 0.289 nan 8.300 nan 0.000 0.440 105 S N 2.548 118.206 115.700 -0.070 0.000 2.571 105 S HA 0.839 5.309 4.470 -0.000 0.000 0.284 105 S C -1.407 173.287 174.600 0.157 0.000 1.128 105 S CA -0.556 57.585 58.200 -0.097 0.000 0.970 105 S CB 0.879 64.004 63.200 -0.124 0.000 1.039 105 S HN 1.006 nan 8.310 nan 0.000 0.485 106 F N 1.996 121.960 119.950 0.024 0.000 2.603 106 F HA 0.991 5.518 4.527 -0.000 0.000 0.317 106 F C 0.315 176.152 175.800 0.062 0.000 1.066 106 F CA -0.197 57.855 58.000 0.087 0.000 0.941 106 F CB 0.932 40.027 39.000 0.158 0.000 1.291 106 F HN 1.040 nan 8.300 nan 0.000 0.472 129 D N 4.091 124.444 120.400 -0.078 0.000 2.210 129 D HA 0.537 5.177 4.640 -0.000 0.000 0.249 129 D C -0.645 175.560 176.300 -0.159 0.000 1.062 129 D CA -0.082 53.871 54.000 -0.078 0.000 0.891 129 D CB 2.902 43.747 40.800 0.074 0.000 1.186 129 D HN 0.196 nan 8.370 nan 0.000 0.432 130 V N 2.259 121.958 119.914 -0.358 0.000 2.447 130 V HA 0.279 4.399 4.120 -0.000 0.000 0.292 130 V C -0.128 175.665 176.094 -0.501 0.000 1.021 130 V CA -0.557 61.469 62.300 -0.457 0.000 0.850 130 V CB 1.934 33.309 31.823 -0.746 0.000 1.005 130 V HN 0.526 nan 8.190 nan 0.000 0.426 131 T N 3.912 118.267 114.554 -0.331 0.000 2.856 131 T HA 0.717 5.067 4.350 -0.000 0.000 0.283 131 T C -0.474 174.019 174.700 -0.346 0.000 1.008 131 T CA -0.622 61.267 62.100 -0.350 0.000 0.997 131 T CB 2.109 70.825 68.868 -0.253 0.000 0.992 131 T HN 0.309 nan 8.240 nan 0.000 0.454 132 V N 2.955 122.554 119.914 -0.525 0.000 2.444 132 V HA 0.411 4.531 4.120 -0.000 0.000 0.294 132 V C -0.049 175.882 176.094 -0.271 0.000 1.022 132 V CA -0.971 61.096 62.300 -0.387 0.000 0.850 132 V CB 1.470 33.004 31.823 -0.482 0.000 0.992 132 V HN 0.890 nan 8.190 nan 0.000 0.426 133 N N 4.547 123.154 118.700 -0.156 0.000 2.426 133 N HA 0.620 5.360 4.740 -0.000 0.000 0.257 133 N C -1.221 174.216 175.510 -0.120 0.000 1.002 133 N CA -0.508 52.459 53.050 -0.138 0.000 0.942 133 N CB 0.886 39.286 38.487 -0.145 0.000 1.112 133 N HN 0.573 nan 8.380 nan 0.000 0.499 134 L N 3.270 124.428 121.223 -0.108 0.000 2.334 134 L HA 0.758 5.098 4.340 -0.000 0.000 0.276 134 L C -0.400 176.330 176.870 -0.234 0.000 1.014 134 L CA -0.798 53.959 54.840 -0.138 0.000 0.815 134 L CB 1.838 43.879 42.059 -0.029 0.000 1.268 134 L HN 0.242 nan 8.230 nan 0.000 0.428 135 V N 2.364 122.097 119.914 -0.300 0.000 3.300 135 V HA 0.476 4.596 4.120 -0.000 0.000 0.289 135 V C -1.333 174.599 176.094 -0.271 0.000 1.533 135 V CA -0.786 61.320 62.300 -0.324 0.000 1.059 135 V CB 2.828 34.306 31.823 -0.574 0.000 1.161 135 V HN 0.851 nan 8.190 nan 0.000 0.462 136 R N 3.102 123.467 120.500 -0.225 0.000 2.532 136 R HA 0.537 4.877 4.340 -0.000 0.000 0.272 136 R C -2.107 174.173 176.300 -0.034 0.000 1.032 136 R CA -1.310 54.679 56.100 -0.184 0.000 1.089 136 R CB 0.049 30.149 30.300 -0.333 0.000 1.098 136 R HN 0.491 nan 8.270 nan 0.000 0.526 137 P HA -0.295 nan 4.420 nan 0.000 0.245 137 P C 0.687 178.060 177.300 0.122 0.000 0.778 137 P CA 2.034 65.169 63.100 0.058 0.000 1.113 137 P CB -0.436 31.301 31.700 0.063 0.000 0.760 138 G N -1.722 107.173 108.800 0.157 0.000 2.899 138 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.258 138 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.258 138 G C 0.544 175.551 174.900 0.179 0.000 0.765 138 G CA -0.029 45.151 45.100 0.133 0.000 2.018 138 G HN 0.322 nan 8.290 nan 0.000 0.587 139 Y N 0.725 121.051 120.300 0.043 0.000 2.475 139 Y HA 0.020 4.570 4.550 -0.000 0.000 0.289 139 Y C 2.562 178.471 175.900 0.016 0.000 1.121 139 Y CA 0.609 58.727 58.100 0.030 0.000 1.257 139 Y CB 0.065 38.527 38.460 0.004 0.000 1.026 139 Y HN 0.401 nan 8.280 nan 0.000 0.555 140 R N -0.208 120.309 120.500 0.028 0.000 2.170 140 R HA -0.149 4.191 4.340 -0.000 0.000 0.242 140 R C 1.633 177.868 176.300 -0.109 0.000 1.145 140 R CA 1.619 57.690 56.100 -0.048 0.000 0.984 140 R CB -0.492 29.809 30.300 0.002 0.000 0.869 140 R HN 0.310 nan 8.270 nan 0.000 0.455 141 V N 0.840 120.700 119.914 -0.090 0.000 2.380 141 V HA -0.252 3.868 4.120 -0.000 0.000 0.251 141 V C 2.236 178.248 176.094 -0.137 0.000 1.063 141 V CA 2.083 64.331 62.300 -0.088 0.000 1.055 141 V CB -0.603 31.188 31.823 -0.054 0.000 0.657 141 V HN 0.581 nan 8.190 nan 0.000 0.455 142 A N -1.858 120.811 122.820 -0.251 0.000 2.348 142 A HA 0.145 4.465 4.320 -0.000 0.000 0.224 142 A C 1.938 179.349 177.584 -0.287 0.000 1.227 142 A CA 0.171 52.043 52.037 -0.276 0.000 0.885 142 A CB 0.045 18.834 19.000 -0.352 0.000 0.933 142 A HN 0.330 nan 8.150 nan 0.000 0.506 143 K N 0.348 120.579 120.400 -0.281 0.000 2.380 143 K HA 0.101 4.421 4.320 -0.000 0.000 0.198 143 K C 0.861 177.402 176.600 -0.098 0.000 1.070 143 K CA 0.091 56.268 56.287 -0.184 0.000 1.040 143 K CB 0.318 32.717 32.500 -0.168 0.000 0.903 143 K HN 0.765 nan 8.250 nan 0.000 0.549 144 R N 0.598 121.045 120.500 -0.089 0.000 2.668 144 R HA 0.177 4.517 4.340 -0.000 0.000 0.268 144 R C 0.040 176.310 176.300 -0.049 0.000 1.232 144 R CA -0.164 55.903 56.100 -0.056 0.000 1.166 144 R CB 0.267 30.538 30.300 -0.047 0.000 1.179 144 R HN -0.294 nan 8.270 nan 0.000 0.606 145 D N -0.387 119.992 120.400 -0.036 0.000 2.369 145 D HA 0.033 4.673 4.640 -0.000 0.000 0.231 145 D C -0.221 176.062 176.300 -0.029 0.000 0.967 145 D CA 1.029 55.011 54.000 -0.031 0.000 0.905 145 D CB 0.147 40.933 40.800 -0.024 0.000 1.044 145 D HN 0.355 nan 8.370 nan 0.000 0.487 146 K N 0.718 121.102 120.400 -0.026 0.000 2.249 146 K HA 0.525 4.845 4.320 -0.000 0.000 0.280 146 K C 0.513 177.097 176.600 -0.027 0.000 1.033 146 K CA 0.080 56.352 56.287 -0.023 0.000 0.946 146 K CB 1.337 33.825 32.500 -0.019 0.000 1.005 146 K HN 0.013 nan 8.250 nan 0.000 0.469 147 A N 1.533 124.339 122.820 -0.024 0.000 2.750 147 A HA -0.241 4.079 4.320 -0.000 0.000 0.298 147 A C 0.641 178.205 177.584 -0.032 0.000 1.500 147 A CA 1.084 53.106 52.037 -0.025 0.000 0.891 147 A CB -2.540 16.447 19.000 -0.022 0.000 0.972 147 A HN 0.876 nan 8.150 nan 0.000 0.531 148 S N -1.522 114.155 115.700 -0.039 0.000 2.572 148 S HA 0.476 4.946 4.470 -0.000 0.000 0.262 148 S C 0.202 174.773 174.600 -0.049 0.000 1.375 148 S CA 0.800 58.969 58.200 -0.052 0.000 0.996 148 S CB 0.808 63.973 63.200 -0.060 0.000 0.892 148 S HN 1.159 nan 8.310 nan 0.000 0.562 149 R N -0.565 119.899 120.500 -0.060 0.000 2.664 149 R HA 0.408 4.748 4.340 -0.000 0.000 0.260 149 R C -0.999 175.269 176.300 -0.055 0.000 1.062 149 R CA -0.144 55.928 56.100 -0.047 0.000 0.902 149 R CB 1.897 32.176 30.300 -0.035 0.000 1.258 149 R HN 0.840 nan 8.270 nan 0.000 0.465 150 S N 3.132 118.811 115.700 -0.035 0.000 2.585 150 S HA 0.327 4.797 4.470 -0.000 0.000 0.273 150 S C 0.322 174.923 174.600 0.001 0.000 1.339 150 S CA -0.581 57.604 58.200 -0.025 0.000 1.028 150 S CB 0.376 63.573 63.200 -0.005 0.000 0.906 150 S HN 0.375 nan 8.310 nan 0.000 0.528 151 I N 5.089 125.677 120.570 0.031 0.000 2.471 151 I HA 0.256 4.426 4.170 -0.000 0.000 0.286 151 I C -1.980 174.194 176.117 0.096 0.000 1.079 151 I CA -2.496 58.859 61.300 0.092 0.000 1.398 151 I CB -0.088 38.018 38.000 0.176 0.000 1.403 151 I HN 0.462 nan 8.210 nan 0.000 0.530 152 P HA 0.032 nan 4.420 nan 0.000 0.265 152 P C 1.160 178.524 177.300 0.107 0.000 1.193 152 P CA 0.125 63.275 63.100 0.084 0.000 0.765 152 P CB 0.418 32.161 31.700 0.072 0.000 0.823 153 T N 1.124 115.724 114.554 0.077 0.000 2.699 153 T HA -0.264 4.086 4.350 -0.000 0.000 0.268 153 T C 1.321 176.069 174.700 0.080 0.000 1.036 153 T CA 1.453 63.595 62.100 0.071 0.000 1.147 153 T CB -0.630 68.269 68.868 0.052 0.000 0.862 153 T HN 0.243 nan 8.240 nan 0.000 0.446 154 K N 0.727 121.180 120.400 0.088 0.000 2.113 154 K HA -0.104 4.216 4.320 -0.000 0.000 0.208 154 K C 2.153 178.835 176.600 0.136 0.000 1.047 154 K CA 1.631 57.976 56.287 0.097 0.000 0.928 154 K CB -0.710 31.846 32.500 0.093 0.000 0.716 154 K HN 0.574 nan 8.250 nan 0.000 0.446 155 H N 0.317 119.413 119.070 0.044 0.000 2.539 155 H HA 0.200 4.756 4.556 -0.000 0.000 0.269 155 H C -0.114 175.245 175.328 0.052 0.000 0.980 155 H CA -0.117 55.960 56.048 0.049 0.000 1.152 155 H CB 0.296 30.087 29.762 0.048 0.000 1.407 155 H HN -0.089 nan 8.280 nan 0.000 0.564 156 R N 0.255 120.780 120.500 0.042 0.000 2.637 156 R HA 0.144 4.484 4.340 -0.000 0.000 0.269 156 R C -0.162 176.114 176.300 -0.039 0.000 1.089 156 R CA -0.732 55.373 56.100 0.009 0.000 1.177 156 R CB 0.766 31.095 30.300 0.049 0.000 1.091 156 R HN 0.179 nan 8.270 nan 0.000 0.540 157 L N 1.049 122.247 121.223 -0.042 0.000 2.469 157 L HA 0.286 4.626 4.340 -0.000 0.000 0.253 157 L C -0.516 176.363 176.870 0.015 0.000 1.143 157 L CA 0.053 54.871 54.840 -0.036 0.000 0.804 157 L CB 0.708 42.735 42.059 -0.053 0.000 1.214 157 L HN 0.563 nan 8.230 nan 0.000 0.476 158 N N 0.192 118.913 118.700 0.034 0.000 2.357 158 N HA 0.498 5.238 4.740 -0.000 0.000 0.284 158 N C -2.350 173.214 175.510 0.088 0.000 1.236 158 N CA -1.104 51.979 53.050 0.055 0.000 0.774 158 N CB 1.568 40.078 38.487 0.038 0.000 1.534 158 N HN 0.242 nan 8.380 nan 0.000 0.478 159 P HA -0.177 nan 4.420 nan 0.000 0.214 159 P C 0.761 178.055 177.300 -0.009 0.000 1.163 159 P CA 1.819 64.989 63.100 0.117 0.000 0.883 159 P CB 0.149 31.896 31.700 0.078 0.000 0.788 160 A N 0.407 123.210 122.820 -0.028 0.000 1.849 160 A HA -0.283 4.037 4.320 -0.000 0.000 0.217 160 A C 2.069 179.644 177.584 -0.014 0.000 1.202 160 A CA 2.463 54.469 52.037 -0.051 0.000 0.629 160 A CB -1.732 17.253 19.000 -0.024 0.000 0.834 160 A HN 0.154 nan 8.150 nan 0.000 0.447 161 D N -0.123 120.293 120.400 0.027 0.000 2.221 161 D HA -0.085 4.555 4.640 -0.000 0.000 0.204 161 D C 2.098 178.462 176.300 0.106 0.000 0.982 161 D CA 1.353 55.387 54.000 0.057 0.000 0.857 161 D CB -0.228 40.599 40.800 0.045 0.000 0.934 161 D HN 0.497 nan 8.370 nan 0.000 0.475 162 A N 0.827 123.720 122.820 0.122 0.000 1.854 162 A HA -0.082 4.238 4.320 -0.000 0.000 0.214 162 A C 2.594 180.312 177.584 0.223 0.000 1.192 162 A CA 0.837 53.019 52.037 0.242 0.000 0.611 162 A CB -0.773 18.451 19.000 0.374 0.000 0.832 162 A HN 0.100 nan 8.150 nan 0.000 0.442 163 V N 0.401 120.304 119.914 -0.019 0.000 2.252 163 V HA -0.335 3.785 4.120 -0.000 0.000 0.249 163 V C 3.042 179.106 176.094 -0.050 0.000 1.056 163 V CA 2.232 64.411 62.300 -0.202 0.000 1.022 163 V CB -1.597 29.995 31.823 -0.386 0.000 0.641 163 V HN 0.642 nan 8.190 nan 0.000 0.445 164 A N 0.107 122.922 122.820 -0.009 0.000 1.852 164 A HA -0.317 4.003 4.320 -0.000 0.000 0.217 164 A C 2.101 179.723 177.584 0.064 0.000 1.215 164 A CA 2.475 54.526 52.037 0.022 0.000 0.641 164 A CB -1.035 17.994 19.000 0.047 0.000 0.838 164 A HN 0.537 nan 8.150 nan 0.000 0.450 165 F N 0.778 120.736 119.950 0.014 0.000 2.032 165 F HA -0.293 4.234 4.527 -0.000 0.000 0.297 165 F C 2.064 177.889 175.800 0.043 0.000 1.125 165 F CA 2.315 60.335 58.000 0.033 0.000 1.202 165 F CB -0.533 38.496 39.000 0.049 0.000 0.958 165 F HN 0.249 nan 8.300 nan 0.000 0.491 166 I N 0.104 120.628 120.570 -0.077 0.000 2.163 166 I HA -0.286 3.884 4.170 -0.000 0.000 0.240 166 I C 2.487 178.509 176.117 -0.159 0.000 1.081 166 I CA 1.841 63.034 61.300 -0.179 0.000 1.353 166 I CB -0.899 37.138 38.000 0.062 0.000 1.054 166 I HN 0.283 nan 8.210 nan 0.000 0.407 167 E N 0.798 120.941 120.200 -0.095 0.000 2.169 167 E HA -0.308 4.042 4.350 -0.000 0.000 0.202 167 E C 1.701 178.240 176.600 -0.102 0.000 1.016 167 E CA 1.519 57.862 56.400 -0.095 0.000 0.817 167 E CB -0.075 29.569 29.700 -0.094 0.000 0.736 167 E HN 0.284 nan 8.360 nan 0.000 0.462 168 S N -0.347 115.276 115.700 -0.128 0.000 2.967 168 S HA 0.031 4.501 4.470 -0.000 0.000 0.254 168 S C -0.675 173.845 174.600 -0.134 0.000 1.089 168 S CA 0.344 58.468 58.200 -0.126 0.000 1.183 168 S CB -0.232 62.900 63.200 -0.113 0.000 0.848 168 S HN 0.194 nan 8.310 nan 0.000 0.477 169 T N 2.189 116.697 114.554 -0.076 0.000 3.751 169 T HA 0.217 4.567 4.350 -0.000 0.000 0.240 169 T C -1.437 173.468 174.700 0.342 0.000 1.004 169 T CA -0.498 61.669 62.100 0.113 0.000 1.645 169 T CB -0.237 68.593 68.868 -0.063 0.000 0.763 169 T HN 0.321 nan 8.240 nan 0.000 0.625 170 Y N 0.722 120.965 120.300 -0.094 0.000 3.457 170 Y HA -0.166 4.384 4.550 -0.000 0.000 0.215 170 Y C 0.319 176.172 175.900 -0.078 0.000 1.435 170 Y CA 0.562 58.617 58.100 -0.075 0.000 1.569 170 Y CB -2.345 36.078 38.460 -0.063 0.000 1.518 170 Y HN 0.875 nan 8.280 nan 0.000 0.580 171 D N -3.584 116.822 120.400 0.009 0.000 2.871 171 D HA 0.647 5.287 4.640 -0.000 0.000 0.330 171 D C -1.367 174.899 176.300 -0.057 0.000 1.364 171 D CA -0.742 53.242 54.000 -0.027 0.000 0.759 171 D CB 0.835 41.613 40.800 -0.037 0.000 1.325 171 D HN -0.021 nan 8.370 nan 0.000 0.452 172 V N 0.238 120.113 119.914 -0.065 0.000 2.864 172 V HA 0.483 4.603 4.120 -0.000 0.000 0.314 172 V C 0.937 176.980 176.094 -0.085 0.000 1.073 172 V CA -0.615 61.641 62.300 -0.072 0.000 0.956 172 V CB 1.327 33.113 31.823 -0.061 0.000 1.023 172 V HN 0.834 nan 8.190 nan 0.000 0.435 173 E N 2.415 122.554 120.200 -0.100 0.000 4.410 173 E HA 0.070 4.420 4.350 -0.000 0.000 0.581 173 E C 0.390 176.929 176.600 -0.102 0.000 0.467 173 E CA -0.330 55.991 56.400 -0.132 0.000 3.898 173 E CB -0.332 29.269 29.700 -0.165 0.000 2.325 173 E HN 0.263 nan 8.360 nan 0.000 0.307 174 V N 0.000 119.847 119.914 -0.112 0.000 2.409 174 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 174 V CA 0.000 62.259 62.300 -0.069 0.000 1.235 174 V CB 0.000 31.785 31.823 -0.063 0.000 1.184 174 V HN 0.000 nan 8.190 nan 0.000 0.556