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 1yjn_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 0.000 175.855 175.800 0.092 0.000 0.967 10 F CA 0.000 58.070 58.000 0.117 0.000 1.383 10 F CB 0.000 39.077 39.000 0.129 0.000 1.145 11 H N 2.088 120.290 119.070 -1.446 0.000 2.289 11 H HA -0.164 4.392 4.556 -0.000 0.000 0.294 11 H C 1.707 176.826 175.328 -0.348 0.000 1.095 11 H CA 2.159 57.684 56.048 -0.870 0.000 1.256 11 H CB -1.212 27.931 29.762 -1.032 0.000 1.359 11 H HN 0.720 nan 8.280 nan 0.000 0.487 12 E N 0.552 120.040 120.200 -1.188 0.000 2.048 12 E HA -0.162 4.188 4.350 -0.000 0.000 0.202 12 E C 1.266 177.691 176.600 -0.293 0.000 1.021 12 E CA 1.658 57.659 56.400 -0.665 0.000 0.825 12 E CB 0.040 29.346 29.700 -0.658 0.000 0.756 12 E HN 0.300 nan 8.360 nan 0.000 0.454 13 M N 0.493 119.967 119.600 -0.211 0.000 2.752 13 M HA 0.104 4.584 4.480 -0.000 0.000 0.216 13 M C 0.618 176.925 176.300 0.010 0.000 1.261 13 M CA 0.722 55.984 55.300 -0.064 0.000 1.020 13 M CB 0.017 32.608 32.600 -0.016 0.000 1.686 13 M HN 0.112 nan 8.290 nan 0.000 0.447 14 R N 0.100 120.567 120.500 -0.055 0.000 2.688 14 R HA 0.109 4.449 4.340 -0.000 0.000 0.236 14 R C -0.068 176.172 176.300 -0.100 0.000 0.981 14 R CA 0.101 56.177 56.100 -0.040 0.000 1.139 14 R CB 0.880 31.201 30.300 0.035 0.000 1.677 14 R HN 0.548 nan 8.270 nan 0.000 0.554 15 E N 3.692 123.825 120.200 -0.111 0.000 2.366 15 E HA 0.213 4.563 4.350 -0.000 0.000 0.266 15 E C -2.351 174.109 176.600 -0.234 0.000 1.015 15 E CA -1.922 54.406 56.400 -0.120 0.000 0.906 15 E CB 0.191 29.852 29.700 -0.065 0.000 0.979 15 E HN -0.151 nan 8.360 nan 0.000 0.443 16 P HA -0.135 nan 4.420 nan 0.000 0.274 16 P C -0.659 176.149 177.300 -0.820 0.000 1.248 16 P CA 0.428 63.148 63.100 -0.634 0.000 0.827 16 P CB 0.347 31.542 31.700 -0.842 0.000 0.972 17 R N -1.191 118.866 120.500 -0.739 0.000 2.833 17 R HA 0.395 4.735 4.340 -0.000 0.000 0.259 17 R C -1.627 174.557 176.300 -0.194 0.000 1.047 17 R CA -0.777 55.075 56.100 -0.413 0.000 0.916 17 R CB 0.085 30.269 30.300 -0.194 0.000 1.259 17 R HN 0.165 nan 8.270 nan 0.000 0.482 18 I N 2.564 123.141 120.570 0.012 0.000 2.396 18 I HA 0.082 4.252 4.170 -0.000 0.000 0.289 18 I C 1.314 177.425 176.117 -0.010 0.000 1.056 18 I CA -0.023 61.307 61.300 0.049 0.000 1.365 18 I CB 1.504 39.589 38.000 0.141 0.000 1.407 18 I HN 0.855 nan 8.210 nan 0.000 0.509 19 E N 7.036 127.202 120.200 -0.057 0.000 2.140 19 E HA 0.011 4.361 4.350 -0.000 0.000 0.191 19 E C 0.023 176.600 176.600 -0.039 0.000 0.973 19 E CA 0.551 56.917 56.400 -0.057 0.000 0.829 19 E CB 0.559 30.193 29.700 -0.109 0.000 0.781 19 E HN 0.690 nan 8.360 nan 0.000 0.466 20 K N -0.943 119.425 120.400 -0.053 0.000 2.572 20 K HA 0.392 4.712 4.320 -0.000 0.000 0.263 20 K C -1.557 174.991 176.600 -0.086 0.000 0.932 20 K CA -0.843 55.407 56.287 -0.062 0.000 0.838 20 K CB 2.125 34.588 32.500 -0.062 0.000 1.366 20 K HN -0.141 nan 8.250 nan 0.000 0.425 21 V N 2.392 122.240 119.914 -0.110 0.000 2.349 21 V HA 0.286 4.406 4.120 -0.000 0.000 0.284 21 V C -0.565 175.392 176.094 -0.228 0.000 1.014 21 V CA -0.820 61.386 62.300 -0.157 0.000 0.826 21 V CB 1.482 33.233 31.823 -0.120 0.000 1.009 21 V HN 0.610 nan 8.190 nan 0.000 0.431 22 V N 5.741 125.524 119.914 -0.219 0.000 2.481 22 V HA 0.572 4.692 4.120 -0.000 0.000 0.286 22 V C -0.041 175.907 176.094 -0.244 0.000 1.042 22 V CA -0.489 61.683 62.300 -0.214 0.000 0.928 22 V CB 1.911 33.632 31.823 -0.170 0.000 0.986 22 V HN 0.742 nan 8.190 nan 0.000 0.462 23 V N 2.694 122.470 119.914 -0.230 0.000 2.447 23 V HA 0.693 4.813 4.120 -0.000 0.000 0.292 23 V C -0.639 175.422 176.094 -0.055 0.000 1.021 23 V CA -0.378 61.807 62.300 -0.191 0.000 0.850 23 V CB 1.275 32.903 31.823 -0.326 0.000 1.005 23 V HN 1.070 nan 8.190 nan 0.000 0.426 24 H N 5.169 124.150 119.070 -0.149 0.000 2.907 24 H HA 0.768 5.324 4.556 -0.000 0.000 0.361 24 H C -1.794 173.478 175.328 -0.093 0.000 1.194 24 H CA -1.818 54.163 56.048 -0.111 0.000 1.152 24 H CB 2.488 32.186 29.762 -0.105 0.000 1.867 24 H HN 0.673 nan 8.280 nan 0.000 0.561 25 M N 2.052 121.148 119.600 -0.840 0.000 2.035 25 M HA 0.277 4.757 4.480 -0.000 0.000 0.286 25 M C 0.078 175.916 176.300 -0.770 0.000 0.907 25 M CA -0.694 54.167 55.300 -0.731 0.000 0.935 25 M CB 2.106 34.519 32.600 -0.311 0.000 1.557 25 M HN 0.838 nan 8.290 nan 0.000 0.426 26 G N 3.857 112.199 108.800 -0.764 0.000 2.741 26 G HA2 0.403 4.363 3.960 -0.000 0.000 0.301 26 G HA3 0.403 4.363 3.960 -0.000 0.000 0.301 26 G C 0.551 175.341 174.900 -0.183 0.000 0.834 26 G CA -0.259 44.698 45.100 -0.238 0.000 1.683 26 G HN 0.752 nan 8.290 nan 0.000 0.506 27 I N 1.573 122.016 120.570 -0.212 0.000 2.716 27 I HA 0.237 4.407 4.170 -0.000 0.000 0.222 27 I C 1.991 177.904 176.117 -0.340 0.000 1.055 27 I CA 1.248 62.382 61.300 -0.277 0.000 1.397 27 I CB 0.041 37.849 38.000 -0.320 0.000 1.230 27 I HN 0.523 nan 8.210 nan 0.000 0.412 28 G N -0.313 108.223 108.800 -0.440 0.000 3.216 28 G HA2 0.067 4.027 3.960 -0.000 0.000 0.221 28 G HA3 0.067 4.027 3.960 -0.000 0.000 0.221 28 G C -0.269 174.446 174.900 -0.309 0.000 0.949 28 G CA -0.033 44.867 45.100 -0.334 0.000 0.952 28 G HN 0.814 nan 8.290 nan 0.000 0.657 36 N N 2.123 120.825 118.700 0.004 0.000 2.635 36 N HA 0.046 4.786 4.740 -0.000 0.000 0.191 36 N C 1.255 176.760 175.510 -0.008 0.000 1.155 36 N CA 1.437 54.486 53.050 -0.001 0.000 0.927 36 N CB -0.189 38.300 38.487 0.003 0.000 0.976 36 N HN 0.706 nan 8.380 nan 0.000 0.448 37 A N 1.198 124.008 122.820 -0.016 0.000 1.970 37 A HA -0.043 4.277 4.320 -0.000 0.000 0.216 37 A C 2.063 179.629 177.584 -0.029 0.000 1.170 37 A CA 0.502 52.522 52.037 -0.029 0.000 0.645 37 A CB -0.369 18.600 19.000 -0.051 0.000 0.816 37 A HN 0.316 nan 8.150 nan 0.000 0.447 38 E N 0.375 120.559 120.200 -0.026 0.000 2.171 38 E HA -0.228 4.122 4.350 -0.000 0.000 0.197 38 E C 1.166 177.757 176.600 -0.015 0.000 0.997 38 E CA 1.220 57.606 56.400 -0.023 0.000 0.810 38 E CB -0.182 29.507 29.700 -0.019 0.000 0.738 38 E HN 0.566 nan 8.360 nan 0.000 0.467 39 D N 0.801 121.195 120.400 -0.011 0.000 2.095 39 D HA -0.194 4.446 4.640 -0.000 0.000 0.192 39 D C 2.228 178.528 176.300 -0.000 0.000 0.990 39 D CA 1.624 55.621 54.000 -0.005 0.000 0.836 39 D CB -0.399 40.399 40.800 -0.003 0.000 0.979 39 D HN 0.319 nan 8.370 nan 0.000 0.447 40 I N -0.830 119.740 120.570 -0.000 0.000 2.194 40 I HA -0.243 3.927 4.170 -0.000 0.000 0.246 40 I C 2.561 178.689 176.117 0.018 0.000 1.093 40 I CA 1.266 62.572 61.300 0.009 0.000 1.355 40 I CB -0.726 37.278 38.000 0.006 0.000 1.046 40 I HN -0.052 nan 8.210 nan 0.000 0.413 41 L N 1.471 122.697 121.223 0.005 0.000 2.127 41 L HA -0.114 4.226 4.340 -0.000 0.000 0.211 41 L C 2.821 179.697 176.870 0.010 0.000 1.089 41 L CA 1.520 56.363 54.840 0.006 0.000 0.757 41 L CB -1.034 41.010 42.059 -0.025 0.000 0.899 41 L HN 0.478 nan 8.230 nan 0.000 0.434 42 G N -0.273 108.530 108.800 0.004 0.000 2.484 42 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.215 42 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.215 42 G C 1.333 176.246 174.900 0.022 0.000 1.219 42 G CA 0.629 45.732 45.100 0.005 0.000 0.791 42 G HN 0.396 nan 8.290 nan 0.000 0.550 43 E N 0.027 120.242 120.200 0.025 0.000 2.049 43 E HA -0.150 4.200 4.350 -0.000 0.000 0.198 43 E C 2.403 179.037 176.600 0.057 0.000 1.007 43 E CA 0.933 57.352 56.400 0.032 0.000 0.809 43 E CB -0.254 29.460 29.700 0.024 0.000 0.749 43 E HN 0.455 nan 8.360 nan 0.000 0.450 44 I N 1.464 122.080 120.570 0.077 0.000 2.151 44 I HA -0.318 3.852 4.170 -0.000 0.000 0.243 44 I C 2.594 178.859 176.117 0.247 0.000 1.080 44 I CA 2.055 63.439 61.300 0.140 0.000 1.339 44 I CB -0.223 37.882 38.000 0.174 0.000 1.039 44 I HN 0.294 nan 8.210 nan 0.000 0.409 45 T N -2.425 112.244 114.554 0.191 0.000 2.739 45 T HA 0.210 4.560 4.350 -0.000 0.000 0.249 45 T C 1.478 176.244 174.700 0.111 0.000 1.050 45 T CA 0.905 63.101 62.100 0.160 0.000 1.165 45 T CB -0.097 68.740 68.868 -0.051 0.000 0.872 45 T HN 0.541 nan 8.240 nan 0.000 0.411 46 G N 1.074 109.904 108.800 0.051 0.000 2.276 46 G HA2 0.084 4.044 3.960 -0.000 0.000 0.177 46 G HA3 0.084 4.044 3.960 -0.000 0.000 0.177 46 G C -0.232 174.675 174.900 0.012 0.000 1.017 46 G CA 0.072 45.194 45.100 0.036 0.000 0.750 46 G HN 1.029 nan 8.290 nan 0.000 0.506 47 Q N -0.709 119.089 119.800 -0.002 0.000 2.648 47 Q HA 0.762 5.102 4.340 -0.000 0.000 0.300 47 Q C -0.352 175.637 176.000 -0.018 0.000 0.954 47 Q CA -1.273 54.523 55.803 -0.012 0.000 0.757 47 Q CB 0.753 29.478 28.738 -0.022 0.000 1.482 47 Q HN 0.150 nan 8.270 nan 0.000 0.437 48 M N 2.217 121.806 119.600 -0.018 0.000 2.248 48 M HA 0.281 4.761 4.480 -0.000 0.000 0.337 48 M C -1.919 174.365 176.300 -0.027 0.000 1.121 48 M CA -1.099 54.190 55.300 -0.019 0.000 1.155 48 M CB 0.151 32.741 32.600 -0.016 0.000 1.514 48 M HN 0.545 nan 8.290 nan 0.000 0.452 49 P HA 0.450 nan 4.420 nan 0.000 0.297 49 P C -1.322 175.963 177.300 -0.025 0.000 1.307 49 P CA -0.500 62.582 63.100 -0.030 0.000 0.773 49 P CB 1.021 32.704 31.700 -0.028 0.000 1.265 50 V N 0.445 120.345 119.914 -0.023 0.000 2.569 50 V HA 0.295 4.415 4.120 -0.000 0.000 0.301 50 V C 0.439 176.525 176.094 -0.013 0.000 1.044 50 V CA -0.965 61.323 62.300 -0.019 0.000 0.874 50 V CB 1.536 33.346 31.823 -0.022 0.000 1.002 50 V HN 0.460 nan 8.190 nan 0.000 0.424 51 R N 2.005 122.497 120.500 -0.013 0.000 2.638 51 R HA 0.231 4.571 4.340 -0.000 0.000 0.268 51 R C 0.002 176.298 176.300 -0.007 0.000 1.006 51 R CA 0.305 56.398 56.100 -0.012 0.000 1.088 51 R CB 0.308 30.601 30.300 -0.013 0.000 0.950 51 R HN 0.738 nan 8.270 nan 0.000 0.419 52 T N 4.447 119.000 114.554 -0.002 0.000 2.833 52 T HA 0.325 4.675 4.350 -0.000 0.000 0.297 52 T C 0.143 174.841 174.700 -0.004 0.000 1.015 52 T CA -0.747 61.356 62.100 0.006 0.000 0.963 52 T CB 1.483 70.376 68.868 0.042 0.000 0.955 52 T HN 0.232 nan 8.240 nan 0.000 0.449 53 K N 1.522 121.917 120.400 -0.008 0.000 2.148 53 K HA 0.878 5.198 4.320 -0.000 0.000 0.239 53 K C -0.104 176.490 176.600 -0.010 0.000 1.018 53 K CA -0.902 55.378 56.287 -0.011 0.000 0.923 53 K CB 1.205 33.698 32.500 -0.011 0.000 1.117 53 K HN 0.615 nan 8.250 nan 0.000 0.477 54 A N 0.825 123.639 122.820 -0.010 0.000 2.486 54 A HA 0.607 4.927 4.320 -0.000 0.000 0.289 54 A C -1.329 176.252 177.584 -0.005 0.000 1.176 54 A CA -0.818 51.214 52.037 -0.008 0.000 0.757 54 A CB 1.250 20.245 19.000 -0.008 0.000 1.337 54 A HN 0.608 nan 8.150 nan 0.000 0.423 55 K N 0.406 120.804 120.400 -0.004 0.000 2.328 55 K HA 0.742 5.062 4.320 -0.000 0.000 0.246 55 K C -1.193 175.410 176.600 0.004 0.000 0.955 55 K CA -0.796 55.491 56.287 -0.001 0.000 0.817 55 K CB 1.916 34.414 32.500 -0.003 0.000 1.208 55 K HN 0.766 nan 8.250 nan 0.000 0.432 56 R N -0.105 120.399 120.500 0.007 0.000 1.082 56 R HA -0.119 4.221 4.340 -0.000 0.000 0.424 56 R C -0.931 175.380 176.300 0.017 0.000 1.359 56 R CA 0.276 56.383 56.100 0.011 0.000 1.252 56 R CB -1.099 29.207 30.300 0.010 0.000 3.555 56 R HN 0.695 nan 8.270 nan 0.000 0.502 57 T N 2.626 117.194 114.554 0.023 0.000 2.897 57 T HA 0.464 4.814 4.350 -0.000 0.000 0.294 57 T C 0.038 174.761 174.700 0.039 0.000 1.004 57 T CA -0.469 61.653 62.100 0.035 0.000 1.106 57 T CB 1.090 69.982 68.868 0.040 0.000 0.949 57 T HN 0.284 nan 8.240 nan 0.000 0.520 58 V N 2.292 122.238 119.914 0.053 0.000 2.656 58 V HA 0.483 4.603 4.120 -0.000 0.000 0.307 58 V C 1.493 177.631 176.094 0.074 0.000 1.051 58 V CA -0.828 61.504 62.300 0.053 0.000 0.893 58 V CB 1.710 33.562 31.823 0.047 0.000 0.999 58 V HN 1.011 nan 8.190 nan 0.000 0.426 59 G N 2.210 111.044 108.800 0.057 0.000 2.485 59 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.221 59 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.221 59 G C 0.700 175.649 174.900 0.082 0.000 1.115 59 G CA 0.835 45.968 45.100 0.055 0.000 0.751 59 G HN 0.956 nan 8.290 nan 0.000 0.567 60 E N -0.038 120.218 120.200 0.093 0.000 2.860 60 E HA 0.136 4.486 4.350 -0.000 0.000 0.318 60 E C 0.164 176.893 176.600 0.215 0.000 1.481 60 E CA -0.967 55.507 56.400 0.122 0.000 1.613 60 E CB -1.223 28.529 29.700 0.087 0.000 1.279 60 E HN 0.393 nan 8.360 nan 0.000 0.489 61 F N 1.171 121.135 119.950 0.022 0.000 2.871 61 F HA -0.288 4.239 4.527 -0.000 0.000 0.226 61 F C -0.347 175.471 175.800 0.031 0.000 1.026 61 F CA 0.401 58.415 58.000 0.023 0.000 0.828 61 F CB -0.364 38.649 39.000 0.022 0.000 0.683 61 F HN 0.362 nan 8.300 nan 0.000 0.831 62 D N 1.033 121.549 120.400 0.193 0.000 2.788 62 D HA 0.167 4.807 4.640 -0.000 0.000 0.289 62 D C 1.563 177.906 176.300 0.071 0.000 1.340 62 D CA 0.246 54.285 54.000 0.065 0.000 0.831 62 D CB 0.011 40.840 40.800 0.049 0.000 1.103 62 D HN 0.513 nan 8.370 nan 0.000 0.476 63 I N -2.007 118.641 120.570 0.130 0.000 2.179 63 I HA -0.059 4.111 4.170 -0.000 0.000 0.242 63 I C 1.327 177.477 176.117 0.057 0.000 1.088 63 I CA 0.464 61.827 61.300 0.105 0.000 1.357 63 I CB -0.283 37.810 38.000 0.154 0.000 1.051 63 I HN -0.107 nan 8.210 nan 0.000 0.409 64 R N 2.575 123.096 120.500 0.034 0.000 2.488 64 R HA -0.112 4.228 4.340 -0.000 0.000 0.317 64 R C 1.249 177.551 176.300 0.005 0.000 0.941 64 R CA 0.435 56.541 56.100 0.010 0.000 1.076 64 R CB 0.355 30.643 30.300 -0.019 0.000 0.917 64 R HN 0.553 nan 8.270 nan 0.000 0.407 65 E N 3.248 123.453 120.200 0.008 0.000 1.998 65 E HA -0.077 4.273 4.350 -0.000 0.000 0.195 65 E C 0.295 176.894 176.600 -0.002 0.000 0.994 65 E CA 1.189 57.592 56.400 0.004 0.000 0.835 65 E CB -0.187 29.517 29.700 0.006 0.000 0.786 65 E HN 0.766 nan 8.360 nan 0.000 0.467 66 G N 1.643 110.441 108.800 -0.003 0.000 2.394 66 G HA2 0.278 4.238 3.960 -0.000 0.000 0.298 66 G HA3 0.278 4.238 3.960 -0.000 0.000 0.298 66 G C -1.169 173.725 174.900 -0.011 0.000 1.087 66 G CA 0.091 45.187 45.100 -0.007 0.000 1.035 66 G HN 0.436 nan 8.290 nan 0.000 0.420 67 D N 1.843 122.235 120.400 -0.014 0.000 2.721 67 D HA 0.131 4.771 4.640 -0.000 0.000 0.221 67 D C -3.319 172.969 176.300 -0.020 0.000 1.208 67 D CA -1.501 52.488 54.000 -0.019 0.000 0.755 67 D CB 0.913 41.697 40.800 -0.026 0.000 1.732 67 D HN 0.084 nan 8.370 nan 0.000 0.490 68 P HA 0.125 nan 4.420 nan 0.000 0.259 68 P C 0.303 177.587 177.300 -0.027 0.000 1.163 68 P CA 0.369 63.457 63.100 -0.019 0.000 0.760 68 P CB 0.427 32.119 31.700 -0.014 0.000 0.762 69 I N 1.607 122.155 120.570 -0.036 0.000 4.541 69 I HA 0.332 4.502 4.170 -0.000 0.000 0.337 69 I C 0.929 176.999 176.117 -0.078 0.000 1.338 69 I CA 0.004 61.266 61.300 -0.064 0.000 1.244 69 I CB 0.870 38.841 38.000 -0.049 0.000 1.417 69 I HN 0.513 nan 8.210 nan 0.000 0.501 70 G N 1.172 109.942 108.800 -0.050 0.000 2.321 70 G HA2 0.737 4.697 3.960 -0.000 0.000 0.296 70 G HA3 0.737 4.697 3.960 -0.000 0.000 0.296 70 G C -2.102 172.784 174.900 -0.023 0.000 1.287 70 G CA 0.158 45.222 45.100 -0.060 0.000 0.846 70 G HN 0.180 nan 8.290 nan 0.000 0.508 71 A N -0.718 122.090 122.820 -0.020 0.000 2.588 71 A HA 1.002 5.322 4.320 -0.000 0.000 0.290 71 A C -0.763 176.847 177.584 0.044 0.000 1.136 71 A CA 0.254 52.292 52.037 0.001 0.000 0.681 71 A CB 2.031 21.012 19.000 -0.031 0.000 1.282 71 A HN 1.765 nan 8.150 nan 0.000 0.421 72 K N -1.156 119.257 120.400 0.021 0.000 2.571 72 K HA 0.791 5.111 4.320 -0.000 0.000 0.289 72 K C -1.962 174.613 176.600 -0.041 0.000 1.028 72 K CA -0.842 55.457 56.287 0.020 0.000 0.895 72 K CB 1.817 34.331 32.500 0.022 0.000 1.534 72 K HN 0.810 nan 8.250 nan 0.000 0.421 73 V N 1.138 121.003 119.914 -0.081 0.000 2.655 73 V HA 0.321 4.441 4.120 -0.000 0.000 0.301 73 V C -0.972 175.035 176.094 -0.145 0.000 1.082 73 V CA -0.640 61.594 62.300 -0.111 0.000 0.899 73 V CB 1.865 33.605 31.823 -0.138 0.000 1.014 73 V HN 0.943 nan 8.190 nan 0.000 0.429 74 T N 3.712 118.198 114.554 -0.113 0.000 2.738 74 T HA 0.741 5.091 4.350 -0.000 0.000 0.298 74 T C -0.478 174.155 174.700 -0.112 0.000 0.962 74 T CA -0.425 61.607 62.100 -0.113 0.000 0.972 74 T CB 0.505 69.326 68.868 -0.078 0.000 0.928 74 T HN 0.374 nan 8.240 nan 0.000 0.474 75 L N 3.849 124.986 121.223 -0.142 0.000 2.307 75 L HA 0.645 4.985 4.340 -0.000 0.000 0.282 75 L C 0.671 177.501 176.870 -0.066 0.000 1.051 75 L CA -0.924 53.847 54.840 -0.115 0.000 0.804 75 L CB 1.286 43.241 42.059 -0.173 0.000 1.197 75 L HN 0.581 nan 8.230 nan 0.000 0.431 76 R N 2.240 122.719 120.500 -0.036 0.000 2.673 76 R HA 0.422 4.762 4.340 -0.000 0.000 0.281 76 R C -1.094 175.207 176.300 0.002 0.000 0.991 76 R CA -0.872 55.220 56.100 -0.015 0.000 0.896 76 R CB 2.126 32.418 30.300 -0.013 0.000 1.201 76 R HN 0.703 nan 8.270 nan 0.000 0.457 77 D N 1.042 121.451 120.400 0.014 0.000 3.439 77 D HA -0.231 4.409 4.640 -0.000 0.000 0.238 77 D C 0.835 177.154 176.300 0.031 0.000 1.727 77 D CA 1.319 55.333 54.000 0.023 0.000 1.145 77 D CB -0.061 40.749 40.800 0.016 0.000 0.764 77 D HN 0.740 nan 8.370 nan 0.000 0.938 78 E N -0.032 120.185 120.200 0.028 0.000 2.086 78 E HA -0.241 4.109 4.350 -0.000 0.000 0.205 78 E C 2.141 178.766 176.600 0.041 0.000 1.027 78 E CA 1.800 58.219 56.400 0.031 0.000 0.830 78 E CB -0.205 29.509 29.700 0.023 0.000 0.751 78 E HN 0.365 nan 8.360 nan 0.000 0.456 79 M N 0.070 119.690 119.600 0.033 0.000 2.192 79 M HA -0.228 4.251 4.480 -0.000 0.000 0.256 79 M C 2.334 178.672 176.300 0.063 0.000 1.076 79 M CA 1.557 56.881 55.300 0.039 0.000 1.075 79 M CB -0.908 31.699 32.600 0.013 0.000 1.368 79 M HN 0.194 nan 8.290 nan 0.000 0.406 80 A N -0.340 122.511 122.820 0.052 0.000 1.878 80 A HA -0.072 4.248 4.320 -0.000 0.000 0.213 80 A C 2.044 179.718 177.584 0.149 0.000 1.192 80 A CA 0.941 53.021 52.037 0.071 0.000 0.619 80 A CB -0.406 18.611 19.000 0.027 0.000 0.837 80 A HN 0.496 nan 8.150 nan 0.000 0.446 81 E N 0.296 120.557 120.200 0.103 0.000 2.017 81 E HA -0.204 4.146 4.350 -0.000 0.000 0.193 81 E C 1.668 178.316 176.600 0.080 0.000 0.997 81 E CA 1.377 57.828 56.400 0.085 0.000 0.804 81 E CB -0.281 29.446 29.700 0.044 0.000 0.757 81 E HN 0.672 nan 8.360 nan 0.000 0.448 82 E N -0.301 119.940 120.200 0.068 0.000 2.492 82 E HA -0.195 4.155 4.350 -0.000 0.000 0.204 82 E C 1.388 178.039 176.600 0.085 0.000 1.073 82 E CA 0.497 56.927 56.400 0.049 0.000 0.887 82 E CB -0.092 29.635 29.700 0.045 0.000 0.813 82 E HN 0.248 nan 8.360 nan 0.000 0.562 83 F N -0.043 119.906 119.950 -0.002 0.000 2.383 83 F HA 0.111 4.638 4.527 -0.000 0.000 0.287 83 F C 1.641 177.455 175.800 0.024 0.000 1.069 83 F CA 0.308 58.312 58.000 0.007 0.000 1.402 83 F CB 0.121 39.124 39.000 0.005 0.000 1.116 83 F HN -0.133 nan 8.300 nan 0.000 0.549 84 L N 0.452 121.782 121.223 0.178 0.000 2.046 84 L HA -0.218 4.122 4.340 -0.000 0.000 0.208 84 L C 2.356 179.204 176.870 -0.038 0.000 1.077 84 L CA 1.353 56.256 54.840 0.105 0.000 0.747 84 L CB -1.054 41.106 42.059 0.169 0.000 0.896 84 L HN 0.210 nan 8.230 nan 0.000 0.432 85 Q N -0.337 119.426 119.800 -0.061 0.000 2.268 85 Q HA -0.230 4.110 4.340 -0.000 0.000 0.210 85 Q C 1.956 177.889 176.000 -0.112 0.000 0.988 85 Q CA 2.131 57.868 55.803 -0.109 0.000 0.883 85 Q CB -0.311 28.358 28.738 -0.115 0.000 0.911 85 Q HN 0.718 nan 8.270 nan 0.000 0.430 86 T N -3.831 110.629 114.554 -0.157 0.000 2.978 86 T HA 0.384 4.734 4.350 -0.000 0.000 0.248 86 T C 1.802 176.378 174.700 -0.207 0.000 1.018 86 T CA 0.266 62.262 62.100 -0.173 0.000 1.026 86 T CB 0.090 68.837 68.868 -0.201 0.000 1.032 86 T HN 0.209 nan 8.240 nan 0.000 0.485 87 A N 2.661 125.295 122.820 -0.310 0.000 1.821 87 A HA 0.213 4.533 4.320 -0.000 0.000 0.215 87 A C 2.237 179.845 177.584 0.040 0.000 1.214 87 A CA 1.298 53.209 52.037 -0.209 0.000 0.608 87 A CB -1.261 17.594 19.000 -0.241 0.000 0.862 87 A HN 0.410 nan 8.150 nan 0.000 0.448 88 L N -0.150 121.115 121.223 0.069 0.000 2.058 88 L HA -0.274 4.066 4.340 -0.000 0.000 0.226 88 L C -0.227 176.600 176.870 -0.072 0.000 1.089 88 L CA 2.424 57.248 54.840 -0.027 0.000 0.799 88 L CB -1.933 40.128 42.059 0.003 0.000 0.900 88 L HN 0.268 nan 8.230 nan 0.000 0.442 89 P HA -0.228 nan 4.420 nan 0.000 0.216 89 P C 1.477 178.762 177.300 -0.026 0.000 1.167 89 P CA 1.512 64.593 63.100 -0.033 0.000 0.914 89 P CB -0.112 31.570 31.700 -0.030 0.000 0.793 90 L N -2.336 118.884 121.223 -0.004 0.000 2.834 90 L HA 0.056 4.396 4.340 -0.000 0.000 0.252 90 L C 0.831 177.733 176.870 0.053 0.000 1.152 90 L CA -0.126 54.733 54.840 0.031 0.000 0.898 90 L CB -1.240 40.850 42.059 0.052 0.000 1.078 90 L HN -0.023 nan 8.230 nan 0.000 0.439 91 A N -0.140 122.662 122.820 -0.030 0.000 2.515 91 A HA 0.555 4.875 4.320 -0.000 0.000 0.298 91 A C -0.461 177.059 177.584 -0.106 0.000 1.059 91 A CA -0.596 51.390 52.037 -0.085 0.000 0.698 91 A CB 1.134 19.890 19.000 -0.408 0.000 1.289 91 A HN 0.232 nan 8.150 nan 0.000 0.404 92 E N 2.359 122.528 120.200 -0.053 0.000 2.490 92 E HA 0.309 4.659 4.350 -0.000 0.000 0.232 92 E C -0.684 175.898 176.600 -0.029 0.000 1.091 92 E CA -0.309 56.069 56.400 -0.036 0.000 1.050 92 E CB 0.346 30.044 29.700 -0.003 0.000 1.342 92 E HN 0.593 nan 8.360 nan 0.000 0.454 93 L N 1.610 122.791 121.223 -0.070 0.000 2.605 93 L HA -0.049 4.291 4.340 -0.000 0.000 0.296 93 L C 0.615 177.506 176.870 0.034 0.000 1.255 93 L CA 0.350 55.181 54.840 -0.016 0.000 0.879 93 L CB -0.145 41.882 42.059 -0.053 0.000 1.124 93 L HN 0.427 nan 8.230 nan 0.000 0.507 94 A N 2.810 125.696 122.820 0.110 0.000 2.578 94 A HA 0.689 5.009 4.320 -0.000 0.000 0.255 94 A C 0.703 178.343 177.584 0.092 0.000 1.251 94 A CA -0.136 51.950 52.037 0.081 0.000 0.882 94 A CB 1.036 20.090 19.000 0.090 0.000 1.416 94 A HN 0.688 nan 8.150 nan 0.000 0.462 95 T N 0.334 114.913 114.554 0.042 0.000 2.904 95 T HA -0.015 4.335 4.350 -0.000 0.000 0.243 95 T C 2.047 176.814 174.700 0.112 0.000 1.024 95 T CA 1.605 63.698 62.100 -0.011 0.000 1.158 95 T CB -0.569 68.269 68.868 -0.050 0.000 0.867 95 T HN 0.976 nan 8.240 nan 0.000 0.429 96 S N 1.881 117.643 115.700 0.104 0.000 2.528 96 S HA -0.109 4.361 4.470 -0.000 0.000 0.244 96 S C 1.602 176.313 174.600 0.184 0.000 0.982 96 S CA 0.765 59.038 58.200 0.122 0.000 0.953 96 S CB -0.631 62.620 63.200 0.085 0.000 0.754 96 S HN 0.478 nan 8.310 nan 0.000 0.529 97 Q N -0.277 119.682 119.800 0.266 0.000 2.365 97 Q HA 0.274 4.614 4.340 -0.000 0.000 0.203 97 Q C -0.929 175.277 176.000 0.344 0.000 0.929 97 Q CA 0.055 56.036 55.803 0.297 0.000 0.948 97 Q CB 0.096 29.022 28.738 0.312 0.000 1.043 97 Q HN 0.557 nan 8.270 nan 0.000 0.505 98 F N 0.429 120.450 119.950 0.120 0.000 2.443 98 F HA 0.190 4.717 4.527 -0.000 0.000 0.335 98 F C 0.558 176.428 175.800 0.116 0.000 1.104 98 F CA -1.749 56.335 58.000 0.139 0.000 1.013 98 F CB 1.182 40.214 39.000 0.053 0.000 1.136 98 F HN -0.120 nan 8.300 nan 0.000 0.470 99 D N 1.012 121.536 120.400 0.207 0.000 2.384 99 D HA 0.046 4.686 4.640 -0.000 0.000 0.244 99 D C 0.509 176.902 176.300 0.155 0.000 1.251 99 D CA 0.215 54.297 54.000 0.138 0.000 0.961 99 D CB 0.816 41.665 40.800 0.082 0.000 1.116 99 D HN 0.503 nan 8.370 nan 0.000 0.484 100 D N -0.947 119.516 120.400 0.105 0.000 2.249 100 D HA -0.017 4.623 4.640 -0.000 0.000 0.205 100 D C 1.152 177.504 176.300 0.087 0.000 0.962 100 D CA 0.918 54.973 54.000 0.092 0.000 0.860 100 D CB 0.012 40.852 40.800 0.067 0.000 0.955 100 D HN 0.297 nan 8.370 nan 0.000 0.505 101 T N -0.625 113.976 114.554 0.078 0.000 3.194 101 T HA 0.301 4.651 4.350 -0.000 0.000 0.251 101 T C 1.383 176.126 174.700 0.072 0.000 1.132 101 T CA 0.568 62.705 62.100 0.062 0.000 1.028 101 T CB 0.074 68.969 68.868 0.044 0.000 0.976 101 T HN 0.294 nan 8.240 nan 0.000 0.535 102 G N 1.920 110.798 108.800 0.130 0.000 2.137 102 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.237 102 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.237 102 G C -0.134 174.888 174.900 0.204 0.000 1.002 102 G CA -0.268 44.951 45.100 0.200 0.000 0.702 102 G HN 0.586 nan 8.290 nan 0.000 0.515 103 N N -0.832 117.950 118.700 0.137 0.000 2.530 103 N HA 0.876 5.616 4.740 -0.000 0.000 0.283 103 N C -0.438 175.112 175.510 0.066 0.000 1.238 103 N CA -0.355 52.749 53.050 0.090 0.000 0.971 103 N CB 1.151 39.638 38.487 -0.000 0.000 1.195 103 N HN 0.643 nan 8.380 nan 0.000 0.583 104 F N -2.420 117.357 119.950 -0.288 0.000 2.708 104 F HA 0.540 5.067 4.527 -0.000 0.000 0.309 104 F C -1.188 174.536 175.800 -0.128 0.000 1.120 104 F CA -0.949 56.836 58.000 -0.360 0.000 0.978 104 F CB 1.202 39.601 39.000 -1.001 0.000 1.283 104 F HN 0.329 nan 8.300 nan 0.000 0.439 105 S N 2.310 117.946 115.700 -0.107 0.000 2.638 105 S HA 0.957 5.427 4.470 -0.000 0.000 0.302 105 S C -1.386 173.316 174.600 0.170 0.000 1.096 105 S CA -0.495 57.630 58.200 -0.124 0.000 0.953 105 S CB 1.626 64.754 63.200 -0.119 0.000 1.107 105 S HN 1.329 nan 8.310 nan 0.000 0.503 106 F N -0.615 119.307 119.950 -0.047 0.000 2.725 106 F HA 0.792 5.319 4.527 -0.000 0.000 0.309 106 F C -0.253 175.567 175.800 0.032 0.000 1.132 106 F CA 0.017 58.039 58.000 0.036 0.000 0.957 106 F CB 0.703 39.765 39.000 0.103 0.000 1.286 106 F HN 1.133 nan 8.300 nan 0.000 0.440 129 D N 3.572 123.924 120.400 -0.079 0.000 2.228 129 D HA 0.699 5.339 4.640 -0.000 0.000 0.247 129 D C -0.967 175.211 176.300 -0.203 0.000 0.995 129 D CA -0.198 53.737 54.000 -0.108 0.000 0.903 129 D CB 3.068 43.888 40.800 0.032 0.000 1.205 129 D HN 0.275 nan 8.370 nan 0.000 0.459 130 V N 1.473 121.124 119.914 -0.438 0.000 2.567 130 V HA 0.327 4.447 4.120 -0.000 0.000 0.298 130 V C -0.306 175.443 176.094 -0.576 0.000 1.047 130 V CA -0.542 61.447 62.300 -0.517 0.000 0.880 130 V CB 2.066 33.486 31.823 -0.672 0.000 1.009 130 V HN 0.548 nan 8.190 nan 0.000 0.429 131 T N 3.762 118.091 114.554 -0.375 0.000 2.885 131 T HA 0.700 5.050 4.350 -0.000 0.000 0.285 131 T C -0.557 173.933 174.700 -0.350 0.000 1.019 131 T CA -0.619 61.260 62.100 -0.369 0.000 1.010 131 T CB 2.130 70.836 68.868 -0.269 0.000 1.022 131 T HN 0.327 nan 8.240 nan 0.000 0.466 132 V N 3.098 122.716 119.914 -0.492 0.000 2.378 132 V HA 0.412 4.532 4.120 -0.000 0.000 0.288 132 V C 0.074 176.041 176.094 -0.211 0.000 1.016 132 V CA -0.970 61.116 62.300 -0.357 0.000 0.840 132 V CB 1.305 32.832 31.823 -0.493 0.000 0.994 132 V HN 0.878 nan 8.190 nan 0.000 0.431 133 N N 5.255 123.879 118.700 -0.127 0.000 2.426 133 N HA 0.579 5.319 4.740 -0.000 0.000 0.257 133 N C -1.241 174.214 175.510 -0.092 0.000 1.002 133 N CA -0.463 52.521 53.050 -0.110 0.000 0.942 133 N CB 0.952 39.366 38.487 -0.122 0.000 1.112 133 N HN 0.576 nan 8.380 nan 0.000 0.499 134 L N 3.128 124.304 121.223 -0.079 0.000 2.342 134 L HA 0.760 5.100 4.340 -0.000 0.000 0.271 134 L C -0.394 176.356 176.870 -0.201 0.000 1.008 134 L CA -0.860 53.927 54.840 -0.089 0.000 0.818 134 L CB 1.961 44.042 42.059 0.036 0.000 1.296 134 L HN 0.250 nan 8.230 nan 0.000 0.427 135 V N 1.875 121.638 119.914 -0.251 0.000 3.234 135 V HA 0.388 4.508 4.120 -0.000 0.000 0.280 135 V C -1.372 174.581 176.094 -0.234 0.000 1.580 135 V CA -0.819 61.309 62.300 -0.285 0.000 1.032 135 V CB 2.712 34.211 31.823 -0.540 0.000 1.203 135 V HN 0.851 nan 8.190 nan 0.000 0.459 136 R N 3.586 123.965 120.500 -0.201 0.000 2.500 136 R HA 0.463 4.803 4.340 -0.000 0.000 0.275 136 R C -2.107 174.179 176.300 -0.024 0.000 1.051 136 R CA -1.355 54.637 56.100 -0.179 0.000 1.088 136 R CB -0.125 29.971 30.300 -0.341 0.000 1.063 136 R HN 0.479 nan 8.270 nan 0.000 0.511 137 P HA -0.227 nan 4.420 nan 0.000 0.224 137 P C 0.443 177.809 177.300 0.109 0.000 1.138 137 P CA 1.815 64.941 63.100 0.043 0.000 0.791 137 P CB -0.089 31.621 31.700 0.017 0.000 0.750 138 G N -3.607 105.315 108.800 0.204 0.000 4.250 138 G HA2 -0.021 3.939 3.960 -0.000 0.000 0.295 138 G HA3 -0.021 3.939 3.960 -0.000 0.000 0.295 138 G C 0.491 175.512 174.900 0.201 0.000 1.081 138 G CA -0.185 45.019 45.100 0.174 0.000 0.854 138 G HN 0.092 nan 8.290 nan 0.000 0.524 139 Y N 1.285 121.616 120.300 0.052 0.000 2.352 139 Y HA -0.042 4.508 4.550 -0.000 0.000 0.292 139 Y C 2.647 178.556 175.900 0.016 0.000 1.136 139 Y CA 1.232 59.352 58.100 0.034 0.000 1.227 139 Y CB 0.077 38.545 38.460 0.014 0.000 0.991 139 Y HN 0.312 nan 8.280 nan 0.000 0.545 140 R N -0.365 120.184 120.500 0.080 0.000 2.170 140 R HA -0.160 4.180 4.340 -0.000 0.000 0.242 140 R C 1.713 177.973 176.300 -0.066 0.000 1.145 140 R CA 1.685 57.782 56.100 -0.004 0.000 0.984 140 R CB -0.481 29.830 30.300 0.019 0.000 0.869 140 R HN 0.284 nan 8.270 nan 0.000 0.455 141 V N 0.623 120.503 119.914 -0.057 0.000 2.469 141 V HA -0.195 3.925 4.120 -0.000 0.000 0.251 141 V C 2.205 178.228 176.094 -0.118 0.000 1.064 141 V CA 1.932 64.191 62.300 -0.069 0.000 1.066 141 V CB -0.481 31.313 31.823 -0.048 0.000 0.667 141 V HN 0.556 nan 8.190 nan 0.000 0.461 142 A N -1.668 121.022 122.820 -0.217 0.000 2.303 142 A HA 0.152 4.472 4.320 -0.000 0.000 0.217 142 A C 1.990 179.398 177.584 -0.292 0.000 1.205 142 A CA 0.191 52.064 52.037 -0.274 0.000 0.875 142 A CB 0.052 18.817 19.000 -0.392 0.000 0.910 142 A HN 0.310 nan 8.150 nan 0.000 0.501 143 K N 0.403 120.643 120.400 -0.266 0.000 2.367 143 K HA 0.103 4.423 4.320 -0.000 0.000 0.195 143 K C 0.997 177.541 176.600 -0.093 0.000 1.060 143 K CA 0.154 56.334 56.287 -0.178 0.000 1.022 143 K CB 0.174 32.586 32.500 -0.147 0.000 0.894 143 K HN 0.759 nan 8.250 nan 0.000 0.540 144 R N 0.697 121.149 120.500 -0.080 0.000 2.828 144 R HA 0.134 4.473 4.340 -0.000 0.000 0.270 144 R C 0.189 176.461 176.300 -0.046 0.000 1.244 144 R CA -0.018 56.052 56.100 -0.050 0.000 1.143 144 R CB 0.164 30.439 30.300 -0.041 0.000 1.128 144 R HN -0.273 nan 8.270 nan 0.000 0.587 145 D N -0.390 119.989 120.400 -0.034 0.000 2.468 145 D HA 0.039 4.679 4.640 -0.000 0.000 0.243 145 D C -0.214 176.068 176.300 -0.029 0.000 0.994 145 D CA 0.867 54.849 54.000 -0.030 0.000 0.932 145 D CB 0.004 40.791 40.800 -0.023 0.000 1.078 145 D HN 0.335 nan 8.370 nan 0.000 0.473 146 K N 1.191 121.576 120.400 -0.025 0.000 2.416 146 K HA 0.397 4.717 4.320 -0.000 0.000 0.283 146 K C 0.417 177.001 176.600 -0.026 0.000 1.037 146 K CA 0.347 56.620 56.287 -0.023 0.000 0.995 146 K CB 0.764 33.252 32.500 -0.019 0.000 0.938 146 K HN 0.135 nan 8.250 nan 0.000 0.475 147 A N 1.994 124.800 122.820 -0.025 0.000 2.715 147 A HA -0.225 4.095 4.320 -0.000 0.000 0.301 147 A C 0.645 178.209 177.584 -0.033 0.000 1.515 147 A CA 0.961 52.983 52.037 -0.026 0.000 0.816 147 A CB -2.379 16.607 19.000 -0.023 0.000 1.004 147 A HN 0.855 nan 8.150 nan 0.000 0.483 148 S N -1.396 114.281 115.700 -0.039 0.000 2.572 148 S HA 0.586 5.056 4.470 -0.000 0.000 0.267 148 S C 0.168 174.738 174.600 -0.050 0.000 1.361 148 S CA 0.657 58.826 58.200 -0.052 0.000 1.009 148 S CB 1.066 64.229 63.200 -0.061 0.000 0.888 148 S HN 1.221 nan 8.310 nan 0.000 0.553 149 R N -0.477 119.986 120.500 -0.061 0.000 2.634 149 R HA 0.449 4.789 4.340 -0.000 0.000 0.263 149 R C -1.020 175.244 176.300 -0.061 0.000 1.060 149 R CA -0.189 55.880 56.100 -0.050 0.000 0.898 149 R CB 1.964 32.240 30.300 -0.040 0.000 1.253 149 R HN 0.818 nan 8.270 nan 0.000 0.461 150 S N 2.780 118.454 115.700 -0.043 0.000 2.592 150 S HA 0.366 4.836 4.470 -0.000 0.000 0.271 150 S C 0.211 174.806 174.600 -0.008 0.000 1.326 150 S CA -0.610 57.568 58.200 -0.036 0.000 1.024 150 S CB 0.386 63.577 63.200 -0.014 0.000 0.921 150 S HN 0.382 nan 8.310 nan 0.000 0.527 151 I N 5.160 125.744 120.570 0.023 0.000 2.533 151 I HA 0.238 4.408 4.170 -0.000 0.000 0.284 151 I C -1.907 174.266 176.117 0.093 0.000 1.109 151 I CA -2.437 58.916 61.300 0.088 0.000 1.412 151 I CB -0.245 37.870 38.000 0.191 0.000 1.396 151 I HN 0.458 nan 8.210 nan 0.000 0.543 152 P HA 0.044 nan 4.420 nan 0.000 0.266 152 P C 1.109 178.473 177.300 0.105 0.000 1.195 152 P CA 0.087 63.232 63.100 0.075 0.000 0.768 152 P CB 0.388 32.123 31.700 0.057 0.000 0.838 153 T N 0.495 115.096 114.554 0.077 0.000 2.720 153 T HA -0.221 4.129 4.350 -0.000 0.000 0.268 153 T C 1.050 175.800 174.700 0.084 0.000 1.037 153 T CA 1.293 63.437 62.100 0.074 0.000 1.144 153 T CB -0.676 68.224 68.868 0.053 0.000 0.864 153 T HN 0.273 nan 8.240 nan 0.000 0.444 154 K N 0.530 120.984 120.400 0.090 0.000 2.616 154 K HA 0.064 4.384 4.320 -0.000 0.000 0.192 154 K C 1.318 178.012 176.600 0.157 0.000 1.031 154 K CA 0.738 57.084 56.287 0.098 0.000 1.004 154 K CB -0.381 32.169 32.500 0.083 0.000 0.810 154 K HN 0.646 nan 8.250 nan 0.000 0.497 155 H N -0.758 118.337 119.070 0.042 0.000 3.540 155 H HA 0.273 4.829 4.556 -0.000 0.000 0.259 155 H C -0.072 175.286 175.328 0.050 0.000 1.197 155 H CA -0.331 55.744 56.048 0.045 0.000 1.136 155 H CB 0.497 30.286 29.762 0.046 0.000 1.605 155 H HN -0.147 nan 8.280 nan 0.000 0.657 156 R N 0.347 120.879 120.500 0.053 0.000 2.652 156 R HA 0.193 4.533 4.340 -0.000 0.000 0.271 156 R C -0.421 175.859 176.300 -0.034 0.000 1.129 156 R CA -0.689 55.426 56.100 0.026 0.000 1.200 156 R CB 0.588 30.924 30.300 0.059 0.000 1.146 156 R HN 0.156 nan 8.270 nan 0.000 0.581 157 L N 0.887 122.093 121.223 -0.028 0.000 2.387 157 L HA 0.326 4.666 4.340 -0.000 0.000 0.266 157 L C -0.599 176.285 176.870 0.022 0.000 1.059 157 L CA -0.147 54.677 54.840 -0.026 0.000 0.801 157 L CB 1.174 43.211 42.059 -0.036 0.000 1.223 157 L HN 0.538 nan 8.230 nan 0.000 0.456 158 N N 1.773 120.494 118.700 0.036 0.000 2.381 158 N HA 0.543 5.283 4.740 -0.000 0.000 0.294 158 N C -2.289 173.272 175.510 0.085 0.000 1.216 158 N CA -1.320 51.762 53.050 0.053 0.000 0.803 158 N CB 1.058 39.565 38.487 0.033 0.000 1.372 158 N HN 0.273 nan 8.380 nan 0.000 0.500 159 P HA -0.180 nan 4.420 nan 0.000 0.214 159 P C 0.728 178.012 177.300 -0.028 0.000 1.163 159 P CA 1.790 64.950 63.100 0.101 0.000 0.883 159 P CB 0.128 31.862 31.700 0.056 0.000 0.788 160 A N 0.189 122.982 122.820 -0.044 0.000 1.841 160 A HA -0.268 4.052 4.320 -0.000 0.000 0.216 160 A C 2.134 179.701 177.584 -0.028 0.000 1.199 160 A CA 2.279 54.274 52.037 -0.070 0.000 0.621 160 A CB -1.727 17.250 19.000 -0.039 0.000 0.835 160 A HN 0.121 nan 8.150 nan 0.000 0.445 161 D N -0.226 120.183 120.400 0.015 0.000 2.280 161 D HA -0.127 4.513 4.640 -0.000 0.000 0.206 161 D C 2.065 178.418 176.300 0.088 0.000 0.988 161 D CA 1.356 55.381 54.000 0.043 0.000 0.886 161 D CB -0.142 40.677 40.800 0.031 0.000 0.914 161 D HN 0.474 nan 8.370 nan 0.000 0.473 162 A N 0.488 123.376 122.820 0.113 0.000 1.843 162 A HA -0.077 4.243 4.320 -0.000 0.000 0.213 162 A C 2.564 180.272 177.584 0.206 0.000 1.202 162 A CA 0.811 52.989 52.037 0.235 0.000 0.607 162 A CB -0.771 18.466 19.000 0.395 0.000 0.847 162 A HN 0.100 nan 8.150 nan 0.000 0.445 163 V N 0.551 120.452 119.914 -0.022 0.000 2.277 163 V HA -0.357 3.763 4.120 -0.000 0.000 0.253 163 V C 2.962 179.030 176.094 -0.043 0.000 1.067 163 V CA 2.234 64.419 62.300 -0.192 0.000 1.047 163 V CB -1.704 29.890 31.823 -0.381 0.000 0.649 163 V HN 0.661 nan 8.190 nan 0.000 0.447 164 A N 0.247 123.066 122.820 -0.001 0.000 1.885 164 A HA -0.327 3.993 4.320 -0.000 0.000 0.215 164 A C 2.046 179.682 177.584 0.087 0.000 1.255 164 A CA 2.494 54.553 52.037 0.038 0.000 0.692 164 A CB -1.182 17.858 19.000 0.066 0.000 0.842 164 A HN 0.538 nan 8.150 nan 0.000 0.465 165 F N 0.765 120.726 119.950 0.019 0.000 2.063 165 F HA -0.312 4.215 4.527 -0.000 0.000 0.296 165 F C 2.026 177.857 175.800 0.052 0.000 1.093 165 F CA 2.314 60.336 58.000 0.038 0.000 1.229 165 F CB -0.540 38.487 39.000 0.046 0.000 0.971 165 F HN 0.276 nan 8.300 nan 0.000 0.491 166 I N 0.028 120.557 120.570 -0.069 0.000 2.113 166 I HA -0.300 3.870 4.170 -0.000 0.000 0.238 166 I C 2.505 178.537 176.117 -0.142 0.000 1.070 166 I CA 1.905 63.109 61.300 -0.159 0.000 1.332 166 I CB -0.926 37.098 38.000 0.040 0.000 1.044 166 I HN 0.250 nan 8.210 nan 0.000 0.402 167 E N 0.856 121.008 120.200 -0.079 0.000 2.114 167 E HA -0.307 4.043 4.350 -0.000 0.000 0.199 167 E C 1.808 178.364 176.600 -0.073 0.000 1.008 167 E CA 1.614 57.969 56.400 -0.074 0.000 0.810 167 E CB -0.099 29.555 29.700 -0.076 0.000 0.739 167 E HN 0.290 nan 8.360 nan 0.000 0.456 168 S N -0.364 115.283 115.700 -0.088 0.000 3.009 168 S HA -0.009 4.461 4.470 -0.000 0.000 0.243 168 S C -0.552 173.999 174.600 -0.082 0.000 1.012 168 S CA 0.561 58.714 58.200 -0.078 0.000 1.113 168 S CB -0.346 62.822 63.200 -0.054 0.000 0.827 168 S HN 0.207 nan 8.310 nan 0.000 0.495 169 T N 2.266 116.796 114.554 -0.041 0.000 3.631 169 T HA 0.250 4.600 4.350 -0.000 0.000 0.256 169 T C -1.478 173.419 174.700 0.327 0.000 1.187 169 T CA -0.471 61.700 62.100 0.119 0.000 1.667 169 T CB -0.185 68.609 68.868 -0.123 0.000 0.804 169 T HN 0.301 nan 8.240 nan 0.000 0.639 170 Y N 1.135 121.384 120.300 -0.084 0.000 3.091 170 Y HA -0.165 4.385 4.550 -0.000 0.000 0.189 170 Y C 0.419 176.282 175.900 -0.062 0.000 1.520 170 Y CA 0.588 58.650 58.100 -0.063 0.000 1.121 170 Y CB -2.303 36.125 38.460 -0.053 0.000 1.411 170 Y HN 0.919 nan 8.280 nan 0.000 0.459 171 D N -3.536 116.885 120.400 0.034 0.000 3.037 171 D HA 0.647 5.287 4.640 -0.000 0.000 0.347 171 D C -1.372 174.908 176.300 -0.035 0.000 1.437 171 D CA -0.571 53.427 54.000 -0.003 0.000 0.783 171 D CB 0.756 41.553 40.800 -0.005 0.000 1.384 171 D HN 0.013 nan 8.370 nan 0.000 0.478 172 V N -0.036 119.851 119.914 -0.044 0.000 3.074 172 V HA 0.516 4.636 4.120 -0.000 0.000 0.314 172 V C 0.733 176.784 176.094 -0.072 0.000 1.117 172 V CA -0.446 61.820 62.300 -0.056 0.000 1.014 172 V CB 1.468 33.261 31.823 -0.050 0.000 1.057 172 V HN 0.843 nan 8.190 nan 0.000 0.438 173 E N 0.948 121.095 120.200 -0.089 0.000 3.798 173 E HA 0.184 4.534 4.350 -0.000 0.000 0.565 173 E C 0.349 176.885 176.600 -0.107 0.000 0.242 173 E CA -0.334 55.990 56.400 -0.126 0.000 3.433 173 E CB -0.335 29.271 29.700 -0.156 0.000 2.362 173 E HN 0.242 nan 8.360 nan 0.000 0.333 174 V N 0.000 119.840 119.914 -0.123 0.000 2.409 174 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 174 V CA 0.000 62.250 62.300 -0.084 0.000 1.235 174 V CB 0.000 31.779 31.823 -0.074 0.000 1.184 174 V HN 0.000 nan 8.190 nan 0.000 0.556