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 1yi2_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 0.000 175.870 175.800 0.117 0.000 0.967 10 F CA 0.000 58.069 58.000 0.115 0.000 1.383 10 F CB 0.000 39.079 39.000 0.132 0.000 1.145 11 H N 1.541 119.967 119.070 -1.073 0.000 2.343 11 H HA 0.144 4.700 4.556 -0.000 0.000 0.303 11 H C 1.746 176.909 175.328 -0.275 0.000 1.068 11 H CA 1.589 57.260 56.048 -0.628 0.000 1.359 11 H CB -0.917 28.313 29.762 -0.886 0.000 1.402 11 H HN 0.618 nan 8.280 nan 0.000 0.515 12 E N 0.578 120.100 120.200 -1.131 0.000 2.136 12 E HA -0.154 4.196 4.350 -0.000 0.000 0.202 12 E C 0.860 177.304 176.600 -0.261 0.000 1.019 12 E CA 1.424 57.449 56.400 -0.625 0.000 0.819 12 E CB 0.078 29.415 29.700 -0.605 0.000 0.739 12 E HN 0.269 nan 8.360 nan 0.000 0.458 13 M N 0.191 119.680 119.600 -0.185 0.000 2.853 13 M HA 0.171 4.650 4.480 -0.000 0.000 0.274 13 M C 0.540 176.864 176.300 0.039 0.000 1.289 13 M CA 0.433 55.709 55.300 -0.041 0.000 1.031 13 M CB 0.440 33.039 32.600 -0.002 0.000 1.352 13 M HN 0.067 nan 8.290 nan 0.000 0.485 14 R N 0.195 120.682 120.500 -0.021 0.000 2.636 14 R HA 0.114 4.454 4.340 -0.000 0.000 0.259 14 R C -0.050 176.211 176.300 -0.066 0.000 0.970 14 R CA 0.111 56.202 56.100 -0.016 0.000 1.107 14 R CB 0.939 31.274 30.300 0.058 0.000 1.687 14 R HN 0.543 nan 8.270 nan 0.000 0.527 15 E N 3.634 123.799 120.200 -0.059 0.000 2.299 15 E HA 0.224 4.574 4.350 -0.000 0.000 0.272 15 E C -2.367 174.132 176.600 -0.168 0.000 1.043 15 E CA -1.935 54.434 56.400 -0.052 0.000 0.895 15 E CB 0.232 29.940 29.700 0.014 0.000 1.011 15 E HN -0.159 nan 8.360 nan 0.000 0.432 16 P HA -0.116 nan 4.420 nan 0.000 0.271 16 P C -0.638 176.130 177.300 -0.887 0.000 1.228 16 P CA 0.372 63.081 63.100 -0.650 0.000 0.797 16 P CB 0.380 31.559 31.700 -0.868 0.000 0.914 17 R N -0.373 119.663 120.500 -0.774 0.000 2.709 17 R HA 0.488 4.828 4.340 -0.000 0.000 0.270 17 R C -1.532 174.631 176.300 -0.228 0.000 1.038 17 R CA -0.866 54.980 56.100 -0.424 0.000 0.872 17 R CB 0.498 30.695 30.300 -0.173 0.000 1.259 17 R HN 0.181 nan 8.270 nan 0.000 0.473 18 I N 2.308 122.874 120.570 -0.007 0.000 2.337 18 I HA 0.084 4.254 4.170 -0.000 0.000 0.291 18 I C 1.258 177.371 176.117 -0.006 0.000 1.046 18 I CA -0.037 61.289 61.300 0.043 0.000 1.324 18 I CB 1.527 39.613 38.000 0.143 0.000 1.409 18 I HN 0.866 nan 8.210 nan 0.000 0.494 19 E N 7.240 127.408 120.200 -0.052 0.000 2.122 19 E HA -0.019 4.331 4.350 -0.000 0.000 0.190 19 E C 0.016 176.601 176.600 -0.026 0.000 0.977 19 E CA 0.670 57.040 56.400 -0.049 0.000 0.820 19 E CB 0.529 30.166 29.700 -0.105 0.000 0.770 19 E HN 0.683 nan 8.360 nan 0.000 0.462 20 K N -1.208 119.171 120.400 -0.037 0.000 2.598 20 K HA 0.351 4.671 4.320 -0.000 0.000 0.271 20 K C -1.567 174.995 176.600 -0.063 0.000 0.947 20 K CA -0.834 55.427 56.287 -0.043 0.000 0.854 20 K CB 1.937 34.408 32.500 -0.047 0.000 1.401 20 K HN -0.144 nan 8.250 nan 0.000 0.415 21 V N 2.295 122.160 119.914 -0.082 0.000 2.326 21 V HA 0.264 4.383 4.120 -0.000 0.000 0.281 21 V C -0.633 175.344 176.094 -0.196 0.000 1.015 21 V CA -0.825 61.404 62.300 -0.119 0.000 0.823 21 V CB 1.432 33.216 31.823 -0.065 0.000 1.009 21 V HN 0.586 nan 8.190 nan 0.000 0.436 22 V N 6.260 126.061 119.914 -0.189 0.000 2.348 22 V HA 0.345 4.465 4.120 -0.000 0.000 0.270 22 V C 0.127 176.096 176.094 -0.207 0.000 1.037 22 V CA -0.488 61.700 62.300 -0.186 0.000 0.872 22 V CB 1.626 33.359 31.823 -0.149 0.000 1.002 22 V HN 0.715 nan 8.190 nan 0.000 0.464 23 V N 3.496 123.269 119.914 -0.235 0.000 2.347 23 V HA 0.703 4.823 4.120 -0.000 0.000 0.280 23 V C -0.356 175.695 176.094 -0.071 0.000 1.021 23 V CA -0.255 61.922 62.300 -0.205 0.000 0.847 23 V CB 1.225 32.835 31.823 -0.355 0.000 0.990 23 V HN 0.987 nan 8.190 nan 0.000 0.444 24 H N 5.662 124.639 119.070 -0.155 0.000 2.895 24 H HA 0.651 5.207 4.556 -0.000 0.000 0.373 24 H C -1.878 173.391 175.328 -0.098 0.000 1.174 24 H CA -1.582 54.395 56.048 -0.118 0.000 1.144 24 H CB 2.395 32.090 29.762 -0.111 0.000 1.793 24 H HN 0.711 nan 8.280 nan 0.000 0.551 25 M N 2.952 122.059 119.600 -0.823 0.000 2.018 25 M HA 0.273 4.753 4.480 -0.000 0.000 0.311 25 M C 0.324 176.131 176.300 -0.822 0.000 0.928 25 M CA -0.752 54.125 55.300 -0.705 0.000 0.911 25 M CB 1.886 34.297 32.600 -0.314 0.000 1.447 25 M HN 0.822 nan 8.290 nan 0.000 0.407 26 G N 3.984 112.304 108.800 -0.800 0.000 2.741 26 G HA2 0.396 4.356 3.960 -0.000 0.000 0.301 26 G HA3 0.396 4.356 3.960 -0.000 0.000 0.301 26 G C 0.556 175.346 174.900 -0.183 0.000 0.834 26 G CA -0.280 44.672 45.100 -0.246 0.000 1.683 26 G HN 0.760 nan 8.290 nan 0.000 0.506 27 I N 1.523 121.960 120.570 -0.221 0.000 2.479 27 I HA 0.249 4.419 4.170 -0.000 0.000 0.226 27 I C 2.002 177.906 176.117 -0.355 0.000 1.060 27 I CA 1.177 62.306 61.300 -0.285 0.000 1.380 27 I CB 0.048 37.846 38.000 -0.337 0.000 1.192 27 I HN 0.522 nan 8.210 nan 0.000 0.411 28 G N -0.234 108.293 108.800 -0.455 0.000 2.731 28 G HA2 0.035 3.995 3.960 -0.000 0.000 0.219 28 G HA3 0.035 3.995 3.960 -0.000 0.000 0.219 28 G C -0.219 174.490 174.900 -0.317 0.000 0.989 28 G CA -0.046 44.849 45.100 -0.342 0.000 0.871 28 G HN 0.797 nan 8.290 nan 0.000 0.591 36 N N 1.876 120.578 118.700 0.002 0.000 2.588 36 N HA -0.044 4.696 4.740 -0.000 0.000 0.190 36 N C 1.366 176.870 175.510 -0.010 0.000 1.094 36 N CA 1.680 54.729 53.050 -0.003 0.000 0.921 36 N CB -0.355 38.135 38.487 0.003 0.000 0.959 36 N HN 0.787 nan 8.380 nan 0.000 0.448 37 A N 1.241 124.049 122.820 -0.020 0.000 1.968 37 A HA -0.077 4.243 4.320 -0.000 0.000 0.217 37 A C 2.068 179.631 177.584 -0.035 0.000 1.169 37 A CA 0.684 52.701 52.037 -0.033 0.000 0.638 37 A CB -0.462 18.504 19.000 -0.057 0.000 0.812 37 A HN 0.336 nan 8.150 nan 0.000 0.446 38 E N 0.376 120.556 120.200 -0.034 0.000 2.187 38 E HA -0.246 4.104 4.350 -0.000 0.000 0.199 38 E C 1.209 177.795 176.600 -0.023 0.000 1.004 38 E CA 1.353 57.734 56.400 -0.032 0.000 0.813 38 E CB -0.216 29.468 29.700 -0.026 0.000 0.736 38 E HN 0.606 nan 8.360 nan 0.000 0.468 39 D N 0.757 121.147 120.400 -0.017 0.000 2.087 39 D HA -0.180 4.460 4.640 -0.000 0.000 0.192 39 D C 2.223 178.520 176.300 -0.005 0.000 0.993 39 D CA 1.466 55.460 54.000 -0.010 0.000 0.828 39 D CB -0.426 40.370 40.800 -0.006 0.000 0.968 39 D HN 0.376 nan 8.370 nan 0.000 0.448 40 I N -1.202 119.365 120.570 -0.005 0.000 2.454 40 I HA -0.180 3.990 4.170 -0.000 0.000 0.254 40 I C 2.367 178.490 176.117 0.010 0.000 1.156 40 I CA 1.039 62.341 61.300 0.004 0.000 1.433 40 I CB -0.461 37.540 38.000 0.002 0.000 1.082 40 I HN -0.075 nan 8.210 nan 0.000 0.432 41 L N 1.489 122.708 121.223 -0.008 0.000 2.109 41 L HA 0.004 4.344 4.340 -0.000 0.000 0.207 41 L C 2.835 179.698 176.870 -0.012 0.000 1.086 41 L CA 1.391 56.221 54.840 -0.016 0.000 0.760 41 L CB -0.865 41.166 42.059 -0.048 0.000 0.910 41 L HN 0.407 nan 8.230 nan 0.000 0.437 42 G N -0.333 108.460 108.800 -0.012 0.000 2.418 42 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.217 42 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.217 42 G C 1.388 176.294 174.900 0.010 0.000 1.158 42 G CA 0.525 45.620 45.100 -0.009 0.000 0.771 42 G HN 0.415 nan 8.290 nan 0.000 0.545 43 E N -0.306 119.906 120.200 0.019 0.000 2.152 43 E HA 0.065 4.415 4.350 -0.000 0.000 0.192 43 E C 2.294 178.929 176.600 0.058 0.000 0.983 43 E CA 0.226 56.644 56.400 0.031 0.000 0.818 43 E CB 0.009 29.723 29.700 0.024 0.000 0.758 43 E HN 0.499 nan 8.360 nan 0.000 0.467 44 I N 1.335 121.954 120.570 0.082 0.000 2.500 44 I HA -0.183 3.987 4.170 -0.000 0.000 0.252 44 I C 2.311 178.587 176.117 0.265 0.000 1.142 44 I CA 1.416 62.815 61.300 0.164 0.000 1.451 44 I CB 0.059 38.180 38.000 0.202 0.000 1.093 44 I HN 0.168 nan 8.210 nan 0.000 0.430 45 T N -3.019 111.612 114.554 0.128 0.000 2.988 45 T HA 0.306 4.656 4.350 -0.000 0.000 0.240 45 T C 1.512 176.245 174.700 0.056 0.000 1.014 45 T CA 0.730 62.863 62.100 0.055 0.000 1.155 45 T CB 0.418 69.202 68.868 -0.140 0.000 0.872 45 T HN 0.403 nan 8.240 nan 0.000 0.440 46 G N 1.294 110.109 108.800 0.025 0.000 2.227 46 G HA2 -0.038 3.922 3.960 -0.000 0.000 0.168 46 G HA3 -0.038 3.922 3.960 -0.000 0.000 0.168 46 G C -0.156 174.744 174.900 -0.001 0.000 1.006 46 G CA 0.098 45.210 45.100 0.021 0.000 0.684 46 G HN 1.023 nan 8.290 nan 0.000 0.489 47 Q N -0.551 119.238 119.800 -0.018 0.000 2.626 47 Q HA 0.800 5.140 4.340 -0.000 0.000 0.300 47 Q C -0.038 175.944 176.000 -0.030 0.000 0.988 47 Q CA -1.274 54.514 55.803 -0.024 0.000 0.761 47 Q CB 0.912 29.631 28.738 -0.032 0.000 1.494 47 Q HN 0.179 nan 8.270 nan 0.000 0.439 48 M N 2.060 121.644 119.600 -0.027 0.000 2.250 48 M HA 0.246 4.726 4.480 -0.000 0.000 0.325 48 M C -1.926 174.352 176.300 -0.036 0.000 1.084 48 M CA -1.021 54.263 55.300 -0.027 0.000 1.161 48 M CB 0.167 32.754 32.600 -0.022 0.000 1.481 48 M HN 0.566 nan 8.290 nan 0.000 0.449 49 P HA 0.459 nan 4.420 nan 0.000 0.287 49 P C -1.413 175.868 177.300 -0.032 0.000 1.296 49 P CA -0.528 62.549 63.100 -0.039 0.000 0.811 49 P CB 1.208 32.886 31.700 -0.038 0.000 1.211 50 V N 1.008 120.904 119.914 -0.029 0.000 2.525 50 V HA 0.306 4.426 4.120 -0.000 0.000 0.299 50 V C 0.575 176.660 176.094 -0.016 0.000 1.034 50 V CA -0.927 61.359 62.300 -0.023 0.000 0.863 50 V CB 1.528 33.337 31.823 -0.024 0.000 0.999 50 V HN 0.483 nan 8.190 nan 0.000 0.423 51 R N 1.986 122.476 120.500 -0.017 0.000 2.756 51 R HA 0.278 4.618 4.340 -0.000 0.000 0.264 51 R C -0.050 176.245 176.300 -0.009 0.000 1.026 51 R CA 0.214 56.305 56.100 -0.015 0.000 1.121 51 R CB 0.305 30.595 30.300 -0.016 0.000 0.999 51 R HN 0.705 nan 8.270 nan 0.000 0.449 52 T N 3.733 118.284 114.554 -0.005 0.000 2.892 52 T HA 0.280 4.630 4.350 -0.000 0.000 0.311 52 T C -0.066 174.631 174.700 -0.006 0.000 1.033 52 T CA -0.730 61.372 62.100 0.003 0.000 0.991 52 T CB 1.279 70.170 68.868 0.039 0.000 0.981 52 T HN 0.227 nan 8.240 nan 0.000 0.457 53 K N 1.653 122.048 120.400 -0.009 0.000 2.090 53 K HA 0.810 5.130 4.320 -0.000 0.000 0.250 53 K C 0.040 176.634 176.600 -0.009 0.000 1.004 53 K CA -0.751 55.529 56.287 -0.011 0.000 0.919 53 K CB 1.093 33.587 32.500 -0.011 0.000 1.045 53 K HN 0.601 nan 8.250 nan 0.000 0.471 54 A N 1.554 124.369 122.820 -0.008 0.000 2.346 54 A HA 0.557 4.877 4.320 -0.000 0.000 0.313 54 A C -1.009 176.573 177.584 -0.003 0.000 1.140 54 A CA -0.789 51.245 52.037 -0.006 0.000 0.826 54 A CB 0.977 19.975 19.000 -0.003 0.000 1.332 54 A HN 0.641 nan 8.150 nan 0.000 0.457 55 K N 0.496 120.895 120.400 -0.002 0.000 2.267 55 K HA 0.701 5.021 4.320 -0.000 0.000 0.246 55 K C -1.100 175.503 176.600 0.005 0.000 0.954 55 K CA -0.762 55.526 56.287 0.000 0.000 0.824 55 K CB 1.776 34.274 32.500 -0.003 0.000 1.167 55 K HN 0.764 nan 8.250 nan 0.000 0.431 56 R N -0.050 120.454 120.500 0.008 0.000 1.113 56 R HA -0.125 4.215 4.340 -0.000 0.000 0.421 56 R C -0.887 175.424 176.300 0.019 0.000 1.359 56 R CA 0.349 56.456 56.100 0.012 0.000 1.299 56 R CB -1.053 29.253 30.300 0.010 0.000 3.643 56 R HN 0.692 nan 8.270 nan 0.000 0.496 57 T N 2.633 117.201 114.554 0.023 0.000 2.897 57 T HA 0.477 4.827 4.350 -0.000 0.000 0.294 57 T C 0.097 174.819 174.700 0.038 0.000 1.004 57 T CA -0.499 61.622 62.100 0.035 0.000 1.106 57 T CB 1.126 70.016 68.868 0.038 0.000 0.949 57 T HN 0.285 nan 8.240 nan 0.000 0.520 58 V N 1.888 121.833 119.914 0.052 0.000 2.823 58 V HA 0.533 4.653 4.120 -0.000 0.000 0.312 58 V C 1.448 177.583 176.094 0.068 0.000 1.072 58 V CA -0.814 61.517 62.300 0.052 0.000 0.937 58 V CB 1.864 33.716 31.823 0.049 0.000 1.013 58 V HN 0.985 nan 8.190 nan 0.000 0.430 59 G N 1.301 110.131 108.800 0.051 0.000 2.448 59 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.219 59 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.219 59 G C 0.672 175.615 174.900 0.072 0.000 1.127 59 G CA 0.715 45.842 45.100 0.045 0.000 0.766 59 G HN 0.938 nan 8.290 nan 0.000 0.552 60 E N 0.054 120.307 120.200 0.088 0.000 2.860 60 E HA 0.111 4.461 4.350 -0.000 0.000 0.318 60 E C 0.212 176.943 176.600 0.219 0.000 1.481 60 E CA -0.846 55.626 56.400 0.121 0.000 1.613 60 E CB -1.249 28.506 29.700 0.091 0.000 1.279 60 E HN 0.411 nan 8.360 nan 0.000 0.489 61 F N 0.983 120.945 119.950 0.021 0.000 3.054 61 F HA -0.289 4.238 4.527 -0.000 0.000 0.264 61 F C -0.192 175.626 175.800 0.029 0.000 0.956 61 F CA 0.415 58.428 58.000 0.021 0.000 0.882 61 F CB -0.329 38.682 39.000 0.019 0.000 0.841 61 F HN 0.343 nan 8.300 nan 0.000 0.720 62 D N 1.274 121.805 120.400 0.218 0.000 3.018 62 D HA 0.211 4.851 4.640 -0.000 0.000 0.331 62 D C 1.250 177.606 176.300 0.094 0.000 1.334 62 D CA -0.036 54.023 54.000 0.098 0.000 0.900 62 D CB -0.196 40.645 40.800 0.069 0.000 1.059 62 D HN 0.478 nan 8.370 nan 0.000 0.498 63 I N -2.298 118.352 120.570 0.133 0.000 2.584 63 I HA 0.204 4.374 4.170 -0.000 0.000 0.255 63 I C 1.237 177.391 176.117 0.061 0.000 1.145 63 I CA -0.172 61.191 61.300 0.105 0.000 1.462 63 I CB -0.077 38.011 38.000 0.147 0.000 1.102 63 I HN -0.103 nan 8.210 nan 0.000 0.433 64 R N 2.848 123.373 120.500 0.041 0.000 2.446 64 R HA -0.066 4.274 4.340 -0.000 0.000 0.314 64 R C 1.239 177.546 176.300 0.011 0.000 1.003 64 R CA 0.306 56.416 56.100 0.017 0.000 1.018 64 R CB 0.499 30.793 30.300 -0.010 0.000 0.945 64 R HN 0.486 nan 8.270 nan 0.000 0.419 65 E N 3.217 123.423 120.200 0.011 0.000 1.993 65 E HA -0.081 4.269 4.350 -0.000 0.000 0.198 65 E C 0.243 176.843 176.600 0.000 0.000 0.999 65 E CA 1.224 57.628 56.400 0.007 0.000 0.850 65 E CB -0.212 29.492 29.700 0.007 0.000 0.796 65 E HN 0.746 nan 8.360 nan 0.000 0.482 66 G N 1.520 110.319 108.800 -0.002 0.000 2.394 66 G HA2 0.303 4.263 3.960 -0.000 0.000 0.298 66 G HA3 0.303 4.263 3.960 -0.000 0.000 0.298 66 G C -1.219 173.676 174.900 -0.009 0.000 1.087 66 G CA 0.119 45.215 45.100 -0.006 0.000 1.035 66 G HN 0.458 nan 8.290 nan 0.000 0.420 67 D N 1.835 122.227 120.400 -0.012 0.000 2.687 67 D HA 0.142 4.782 4.640 -0.000 0.000 0.213 67 D C -3.268 173.021 176.300 -0.018 0.000 1.218 67 D CA -1.400 52.590 54.000 -0.016 0.000 0.768 67 D CB 0.766 41.553 40.800 -0.021 0.000 1.855 67 D HN 0.119 nan 8.370 nan 0.000 0.508 68 P HA 0.105 nan 4.420 nan 0.000 0.263 68 P C 0.288 177.570 177.300 -0.030 0.000 1.162 68 P CA 0.354 63.442 63.100 -0.021 0.000 0.758 68 P CB 0.606 32.295 31.700 -0.018 0.000 0.773 69 I N 0.289 120.834 120.570 -0.043 0.000 5.285 69 I HA 0.246 4.416 4.170 -0.000 0.000 0.351 69 I C 0.903 176.960 176.117 -0.099 0.000 1.206 69 I CA 0.152 61.407 61.300 -0.075 0.000 1.527 69 I CB 0.888 38.858 38.000 -0.050 0.000 1.694 69 I HN 0.516 nan 8.210 nan 0.000 0.585 70 G N 0.979 109.744 108.800 -0.058 0.000 2.619 70 G HA2 0.813 4.773 3.960 -0.000 0.000 0.305 70 G HA3 0.813 4.773 3.960 -0.000 0.000 0.305 70 G C -2.036 172.842 174.900 -0.036 0.000 1.330 70 G CA 0.135 45.190 45.100 -0.074 0.000 0.789 70 G HN 0.167 nan 8.290 nan 0.000 0.487 71 A N -0.605 122.189 122.820 -0.045 0.000 2.594 71 A HA 0.956 5.276 4.320 -0.000 0.000 0.291 71 A C -0.776 176.823 177.584 0.024 0.000 1.105 71 A CA -0.149 51.878 52.037 -0.017 0.000 0.694 71 A CB 2.107 21.077 19.000 -0.049 0.000 1.291 71 A HN 1.469 nan 8.150 nan 0.000 0.410 72 K N -0.765 119.644 120.400 0.015 0.000 2.548 72 K HA 0.820 5.140 4.320 -0.000 0.000 0.282 72 K C -1.926 174.647 176.600 -0.046 0.000 1.006 72 K CA -0.830 55.467 56.287 0.017 0.000 0.892 72 K CB 2.088 34.606 32.500 0.030 0.000 1.499 72 K HN 0.680 nan 8.250 nan 0.000 0.433 73 V N 1.162 121.025 119.914 -0.085 0.000 2.655 73 V HA 0.318 4.438 4.120 -0.000 0.000 0.301 73 V C -0.953 175.054 176.094 -0.144 0.000 1.082 73 V CA -0.680 61.551 62.300 -0.116 0.000 0.899 73 V CB 1.876 33.608 31.823 -0.151 0.000 1.014 73 V HN 0.955 nan 8.190 nan 0.000 0.429 74 T N 3.668 118.155 114.554 -0.111 0.000 2.762 74 T HA 0.741 5.091 4.350 -0.000 0.000 0.303 74 T C -0.486 174.151 174.700 -0.105 0.000 0.977 74 T CA -0.424 61.612 62.100 -0.108 0.000 0.961 74 T CB 0.419 69.243 68.868 -0.073 0.000 0.944 74 T HN 0.365 nan 8.240 nan 0.000 0.481 75 L N 3.708 124.851 121.223 -0.133 0.000 2.325 75 L HA 0.648 4.988 4.340 -0.000 0.000 0.279 75 L C 0.727 177.565 176.870 -0.055 0.000 1.054 75 L CA -0.916 53.861 54.840 -0.105 0.000 0.804 75 L CB 1.247 43.212 42.059 -0.157 0.000 1.200 75 L HN 0.555 nan 8.230 nan 0.000 0.436 76 R N 1.931 122.415 120.500 -0.027 0.000 2.725 76 R HA 0.420 4.760 4.340 -0.000 0.000 0.277 76 R C -0.973 175.333 176.300 0.010 0.000 0.987 76 R CA -0.805 55.291 56.100 -0.006 0.000 0.901 76 R CB 2.061 32.358 30.300 -0.005 0.000 1.207 76 R HN 0.726 nan 8.270 nan 0.000 0.463 77 D N 0.919 121.332 120.400 0.022 0.000 3.775 77 D HA -0.244 4.396 4.640 -0.000 0.000 0.161 77 D C 0.817 177.139 176.300 0.038 0.000 1.031 77 D CA 1.545 55.562 54.000 0.029 0.000 1.081 77 D CB -0.261 40.552 40.800 0.021 0.000 0.557 77 D HN 0.730 nan 8.370 nan 0.000 0.607 78 E N 0.120 120.339 120.200 0.032 0.000 2.051 78 E HA -0.150 4.200 4.350 -0.000 0.000 0.192 78 E C 2.178 178.805 176.600 0.046 0.000 0.991 78 E CA 1.274 57.695 56.400 0.035 0.000 0.799 78 E CB -0.157 29.559 29.700 0.026 0.000 0.748 78 E HN 0.346 nan 8.360 nan 0.000 0.449 79 M N 0.404 120.026 119.600 0.037 0.000 2.192 79 M HA -0.199 4.281 4.480 -0.000 0.000 0.259 79 M C 2.312 178.654 176.300 0.070 0.000 1.071 79 M CA 1.380 56.705 55.300 0.041 0.000 1.082 79 M CB -0.891 31.715 32.600 0.010 0.000 1.373 79 M HN 0.163 nan 8.290 nan 0.000 0.408 80 A N -0.316 122.542 122.820 0.064 0.000 1.903 80 A HA -0.071 4.249 4.320 -0.000 0.000 0.213 80 A C 2.065 179.748 177.584 0.165 0.000 1.185 80 A CA 0.915 53.010 52.037 0.096 0.000 0.628 80 A CB -0.374 18.660 19.000 0.057 0.000 0.830 80 A HN 0.497 nan 8.150 nan 0.000 0.446 81 E N 0.280 120.546 120.200 0.110 0.000 2.017 81 E HA -0.195 4.155 4.350 -0.000 0.000 0.193 81 E C 1.748 178.391 176.600 0.072 0.000 0.997 81 E CA 1.332 57.782 56.400 0.084 0.000 0.804 81 E CB -0.293 29.433 29.700 0.043 0.000 0.757 81 E HN 0.671 nan 8.360 nan 0.000 0.448 82 E N -0.176 120.064 120.200 0.068 0.000 2.393 82 E HA -0.204 4.146 4.350 -0.000 0.000 0.201 82 E C 1.557 178.211 176.600 0.091 0.000 1.025 82 E CA 0.658 57.090 56.400 0.052 0.000 0.856 82 E CB -0.112 29.619 29.700 0.053 0.000 0.771 82 E HN 0.237 nan 8.360 nan 0.000 0.526 83 F N 0.153 120.106 119.950 0.004 0.000 2.383 83 F HA 0.111 4.638 4.527 -0.000 0.000 0.287 83 F C 1.704 177.527 175.800 0.038 0.000 1.069 83 F CA 0.398 58.407 58.000 0.015 0.000 1.402 83 F CB 0.127 39.134 39.000 0.012 0.000 1.116 83 F HN -0.141 nan 8.300 nan 0.000 0.549 84 L N 0.292 121.577 121.223 0.104 0.000 2.217 84 L HA -0.149 4.191 4.340 -0.000 0.000 0.211 84 L C 2.115 178.946 176.870 -0.064 0.000 1.107 84 L CA 0.927 55.795 54.840 0.048 0.000 0.783 84 L CB -0.740 41.422 42.059 0.172 0.000 0.919 84 L HN 0.210 nan 8.230 nan 0.000 0.442 85 Q N -0.464 119.285 119.800 -0.084 0.000 2.515 85 Q HA -0.153 4.186 4.340 -0.000 0.000 0.215 85 Q C 1.528 177.454 176.000 -0.123 0.000 0.983 85 Q CA 1.722 57.449 55.803 -0.127 0.000 0.905 85 Q CB -0.044 28.615 28.738 -0.131 0.000 0.961 85 Q HN 0.665 nan 8.270 nan 0.000 0.503 86 T N -5.434 109.020 114.554 -0.167 0.000 2.992 86 T HA 0.362 4.712 4.350 -0.000 0.000 0.255 86 T C 1.667 176.245 174.700 -0.203 0.000 0.938 86 T CA 0.225 62.224 62.100 -0.168 0.000 0.895 86 T CB 0.093 68.855 68.868 -0.177 0.000 1.221 86 T HN 0.141 nan 8.240 nan 0.000 0.512 87 A N 2.399 125.032 122.820 -0.311 0.000 1.832 87 A HA 0.275 4.595 4.320 -0.000 0.000 0.214 87 A C 2.208 179.821 177.584 0.049 0.000 1.204 87 A CA 1.160 53.077 52.037 -0.201 0.000 0.606 87 A CB -1.102 17.704 19.000 -0.324 0.000 0.849 87 A HN 0.403 nan 8.150 nan 0.000 0.445 88 L N -0.279 120.950 121.223 0.010 0.000 1.997 88 L HA -0.202 4.138 4.340 -0.000 0.000 0.216 88 L C -0.408 176.374 176.870 -0.146 0.000 1.074 88 L CA 2.021 56.767 54.840 -0.158 0.000 0.763 88 L CB -1.737 40.281 42.059 -0.068 0.000 0.890 88 L HN 0.240 nan 8.230 nan 0.000 0.434 89 P HA -0.191 nan 4.420 nan 0.000 0.218 89 P C 1.280 178.555 177.300 -0.041 0.000 1.146 89 P CA 1.384 64.454 63.100 -0.051 0.000 0.820 89 P CB -0.026 31.651 31.700 -0.039 0.000 0.778 90 L N -2.877 118.332 121.223 -0.024 0.000 2.653 90 L HA 0.339 4.679 4.340 -0.000 0.000 0.232 90 L C 0.851 177.744 176.870 0.038 0.000 1.169 90 L CA -0.497 54.356 54.840 0.021 0.000 0.951 90 L CB -0.414 41.678 42.059 0.056 0.000 1.181 90 L HN -0.092 nan 8.230 nan 0.000 0.460 91 A N 0.003 122.785 122.820 -0.063 0.000 2.515 91 A HA 0.634 4.954 4.320 -0.000 0.000 0.296 91 A C -0.539 176.983 177.584 -0.104 0.000 1.094 91 A CA -0.521 51.456 52.037 -0.099 0.000 0.718 91 A CB 1.214 19.950 19.000 -0.440 0.000 1.307 91 A HN 0.239 nan 8.150 nan 0.000 0.408 92 E N 1.791 121.963 120.200 -0.046 0.000 3.170 92 E HA 0.299 4.649 4.350 -0.000 0.000 0.212 92 E C -0.897 175.696 176.600 -0.010 0.000 1.143 92 E CA -0.298 56.086 56.400 -0.026 0.000 1.139 92 E CB 0.407 30.110 29.700 0.005 0.000 1.346 92 E HN 0.567 nan 8.360 nan 0.000 0.432 93 L N 1.627 122.820 121.223 -0.049 0.000 2.628 93 L HA -0.024 4.316 4.340 -0.000 0.000 0.292 93 L C 0.531 177.439 176.870 0.063 0.000 1.250 93 L CA 0.406 55.253 54.840 0.013 0.000 0.892 93 L CB -0.137 41.897 42.059 -0.041 0.000 1.138 93 L HN 0.372 nan 8.230 nan 0.000 0.502 94 A N 2.850 125.753 122.820 0.137 0.000 2.437 94 A HA 0.640 4.960 4.320 -0.000 0.000 0.288 94 A C 0.741 178.424 177.584 0.166 0.000 1.201 94 A CA -0.317 51.786 52.037 0.111 0.000 0.795 94 A CB 1.162 20.220 19.000 0.097 0.000 1.359 94 A HN 0.705 nan 8.150 nan 0.000 0.435 95 T N 0.867 115.466 114.554 0.075 0.000 2.612 95 T HA -0.125 4.225 4.350 -0.000 0.000 0.259 95 T C 2.252 177.046 174.700 0.157 0.000 1.065 95 T CA 2.553 64.675 62.100 0.038 0.000 1.167 95 T CB -0.672 68.188 68.868 -0.013 0.000 0.863 95 T HN 1.139 nan 8.240 nan 0.000 0.407 96 S N 2.042 117.816 115.700 0.123 0.000 2.423 96 S HA -0.258 4.212 4.470 -0.000 0.000 0.238 96 S C 1.840 176.555 174.600 0.191 0.000 1.028 96 S CA 1.248 59.529 58.200 0.133 0.000 1.000 96 S CB -0.825 62.430 63.200 0.092 0.000 0.797 96 S HN 0.547 nan 8.310 nan 0.000 0.487 97 Q N -0.072 119.874 119.800 0.243 0.000 2.541 97 Q HA 0.179 4.519 4.340 -0.000 0.000 0.215 97 Q C -0.661 175.482 176.000 0.238 0.000 0.977 97 Q CA 0.306 56.252 55.803 0.238 0.000 0.934 97 Q CB -0.146 28.739 28.738 0.245 0.000 0.988 97 Q HN 0.575 nan 8.270 nan 0.000 0.521 98 F N -0.068 119.954 119.950 0.120 0.000 2.432 98 F HA 0.183 4.710 4.527 -0.000 0.000 0.329 98 F C 0.660 176.529 175.800 0.114 0.000 1.076 98 F CA -1.417 56.667 58.000 0.140 0.000 1.018 98 F CB 1.112 40.150 39.000 0.064 0.000 1.201 98 F HN -0.159 nan 8.300 nan 0.000 0.489 99 D N 0.417 120.960 120.400 0.238 0.000 2.393 99 D HA 0.090 4.730 4.640 -0.000 0.000 0.246 99 D C 0.203 176.601 176.300 0.162 0.000 1.275 99 D CA 0.239 54.331 54.000 0.154 0.000 0.979 99 D CB 0.722 41.586 40.800 0.107 0.000 1.101 99 D HN 0.510 nan 8.370 nan 0.000 0.505 100 D N -1.483 118.981 120.400 0.107 0.000 2.354 100 D HA 0.052 4.692 4.640 -0.000 0.000 0.209 100 D C 0.598 176.947 176.300 0.081 0.000 1.015 100 D CA 0.572 54.625 54.000 0.088 0.000 0.867 100 D CB 0.375 41.213 40.800 0.064 0.000 0.933 100 D HN 0.201 nan 8.370 nan 0.000 0.520 101 T N -0.818 113.785 114.554 0.082 0.000 3.145 101 T HA 0.372 4.722 4.350 -0.000 0.000 0.255 101 T C 1.370 176.115 174.700 0.075 0.000 1.039 101 T CA 0.222 62.360 62.100 0.062 0.000 0.928 101 T CB 0.591 69.484 68.868 0.043 0.000 1.029 101 T HN 0.230 nan 8.240 nan 0.000 0.554 102 G N 2.119 111.003 108.800 0.141 0.000 2.149 102 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.235 102 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.235 102 G C -0.233 174.818 174.900 0.251 0.000 1.018 102 G CA -0.362 44.867 45.100 0.214 0.000 0.728 102 G HN 0.586 nan 8.290 nan 0.000 0.508 103 N N -0.919 117.898 118.700 0.194 0.000 2.525 103 N HA 0.892 5.632 4.740 -0.000 0.000 0.288 103 N C -0.480 175.093 175.510 0.104 0.000 1.242 103 N CA -0.521 52.611 53.050 0.138 0.000 0.905 103 N CB 1.428 39.928 38.487 0.022 0.000 1.258 103 N HN 0.597 nan 8.380 nan 0.000 0.551 104 F N -2.357 117.428 119.950 -0.275 0.000 2.725 104 F HA 0.596 5.123 4.527 -0.000 0.000 0.309 104 F C -1.342 174.366 175.800 -0.152 0.000 1.132 104 F CA -0.925 56.842 58.000 -0.389 0.000 0.957 104 F CB 1.510 39.866 39.000 -1.073 0.000 1.286 104 F HN 0.314 nan 8.300 nan 0.000 0.440 105 S N 2.359 117.975 115.700 -0.139 0.000 2.547 105 S HA 0.856 5.326 4.470 -0.000 0.000 0.281 105 S C -1.369 173.280 174.600 0.081 0.000 1.118 105 S CA -0.551 57.547 58.200 -0.170 0.000 0.947 105 S CB 1.057 64.165 63.200 -0.153 0.000 1.053 105 S HN 1.016 nan 8.310 nan 0.000 0.482 106 F N 1.693 121.607 119.950 -0.060 0.000 2.629 106 F HA 0.994 5.521 4.527 -0.000 0.000 0.316 106 F C 0.215 176.031 175.800 0.026 0.000 1.081 106 F CA -0.175 57.844 58.000 0.031 0.000 0.954 106 F CB 0.917 39.979 39.000 0.103 0.000 1.337 106 F HN 1.044 nan 8.300 nan 0.000 0.474 129 D N 3.843 124.196 120.400 -0.079 0.000 2.193 129 D HA 0.629 5.269 4.640 -0.000 0.000 0.249 129 D C -0.758 175.426 176.300 -0.194 0.000 1.034 129 D CA -0.135 53.802 54.000 -0.104 0.000 0.902 129 D CB 2.969 43.783 40.800 0.025 0.000 1.182 129 D HN 0.245 nan 8.370 nan 0.000 0.436 130 V N 1.779 121.447 119.914 -0.408 0.000 2.524 130 V HA 0.281 4.401 4.120 -0.000 0.000 0.297 130 V C -0.150 175.611 176.094 -0.555 0.000 1.035 130 V CA -0.520 61.483 62.300 -0.496 0.000 0.867 130 V CB 2.028 33.420 31.823 -0.719 0.000 1.004 130 V HN 0.519 nan 8.190 nan 0.000 0.426 131 T N 4.104 118.440 114.554 -0.364 0.000 2.888 131 T HA 0.692 5.042 4.350 -0.000 0.000 0.284 131 T C -0.527 173.965 174.700 -0.346 0.000 1.017 131 T CA -0.521 61.358 62.100 -0.369 0.000 1.022 131 T CB 2.036 70.749 68.868 -0.259 0.000 1.013 131 T HN 0.322 nan 8.240 nan 0.000 0.465 132 V N 3.256 122.881 119.914 -0.482 0.000 2.407 132 V HA 0.402 4.522 4.120 -0.000 0.000 0.291 132 V C -0.019 175.969 176.094 -0.177 0.000 1.018 132 V CA -0.979 61.130 62.300 -0.318 0.000 0.842 132 V CB 1.424 33.010 31.823 -0.394 0.000 0.996 132 V HN 0.865 nan 8.190 nan 0.000 0.426 133 N N 5.064 123.704 118.700 -0.101 0.000 2.426 133 N HA 0.596 5.336 4.740 -0.000 0.000 0.257 133 N C -1.180 174.284 175.510 -0.075 0.000 1.002 133 N CA -0.503 52.494 53.050 -0.089 0.000 0.942 133 N CB 0.842 39.266 38.487 -0.105 0.000 1.112 133 N HN 0.574 nan 8.380 nan 0.000 0.499 134 L N 3.281 124.468 121.223 -0.060 0.000 2.334 134 L HA 0.756 5.096 4.340 -0.000 0.000 0.273 134 L C -0.336 176.411 176.870 -0.205 0.000 1.013 134 L CA -0.806 53.978 54.840 -0.094 0.000 0.816 134 L CB 1.854 43.925 42.059 0.020 0.000 1.278 134 L HN 0.262 nan 8.230 nan 0.000 0.431 135 V N 2.052 121.802 119.914 -0.273 0.000 3.300 135 V HA 0.465 4.585 4.120 -0.000 0.000 0.289 135 V C -1.425 174.517 176.094 -0.253 0.000 1.533 135 V CA -0.783 61.332 62.300 -0.307 0.000 1.059 135 V CB 2.840 34.322 31.823 -0.568 0.000 1.161 135 V HN 0.863 nan 8.190 nan 0.000 0.462 136 R N 2.752 123.132 120.500 -0.200 0.000 2.573 136 R HA 0.535 4.875 4.340 -0.000 0.000 0.272 136 R C -2.105 174.200 176.300 0.009 0.000 1.009 136 R CA -1.396 54.611 56.100 -0.155 0.000 1.059 136 R CB 0.164 30.281 30.300 -0.304 0.000 1.112 136 R HN 0.450 nan 8.270 nan 0.000 0.517 137 P HA -0.275 nan 4.420 nan 0.000 0.230 137 P C 0.850 178.228 177.300 0.131 0.000 1.150 137 P CA 2.241 65.386 63.100 0.075 0.000 0.933 137 P CB -0.102 31.631 31.700 0.056 0.000 0.785 138 G N -3.038 105.890 108.800 0.214 0.000 3.562 138 G HA2 -0.079 3.881 3.960 -0.000 0.000 0.279 138 G HA3 -0.079 3.881 3.960 -0.000 0.000 0.279 138 G C 0.675 175.682 174.900 0.179 0.000 1.314 138 G CA -0.272 44.914 45.100 0.145 0.000 1.189 138 G HN 0.185 nan 8.290 nan 0.000 0.562 139 Y N 1.004 121.338 120.300 0.058 0.000 2.373 139 Y HA -0.058 4.492 4.550 -0.000 0.000 0.293 139 Y C 2.620 178.531 175.900 0.018 0.000 1.129 139 Y CA 1.024 59.148 58.100 0.040 0.000 1.226 139 Y CB 0.047 38.520 38.460 0.021 0.000 1.000 139 Y HN 0.332 nan 8.280 nan 0.000 0.549 140 R N -0.321 120.198 120.500 0.031 0.000 2.211 140 R HA -0.145 4.195 4.340 -0.000 0.000 0.240 140 R C 1.667 177.904 176.300 -0.106 0.000 1.144 140 R CA 1.477 57.548 56.100 -0.049 0.000 0.992 140 R CB -0.430 29.869 30.300 -0.000 0.000 0.869 140 R HN 0.304 nan 8.270 nan 0.000 0.462 141 V N 0.611 120.470 119.914 -0.091 0.000 2.568 141 V HA -0.195 3.925 4.120 -0.000 0.000 0.253 141 V C 2.075 178.086 176.094 -0.137 0.000 1.072 141 V CA 1.943 64.188 62.300 -0.091 0.000 1.084 141 V CB -0.385 31.401 31.823 -0.062 0.000 0.676 141 V HN 0.542 nan 8.190 nan 0.000 0.469 142 A N -1.806 120.864 122.820 -0.249 0.000 2.390 142 A HA 0.200 4.520 4.320 -0.000 0.000 0.232 142 A C 1.882 179.288 177.584 -0.296 0.000 1.233 142 A CA 0.053 51.924 52.037 -0.277 0.000 0.907 142 A CB 0.091 18.882 19.000 -0.348 0.000 0.967 142 A HN 0.299 nan 8.150 nan 0.000 0.512 143 K N 0.306 120.540 120.400 -0.277 0.000 2.399 143 K HA 0.106 4.426 4.320 -0.000 0.000 0.196 143 K C 0.805 177.343 176.600 -0.103 0.000 1.103 143 K CA 0.125 56.298 56.287 -0.190 0.000 0.986 143 K CB 0.293 32.685 32.500 -0.180 0.000 0.952 143 K HN 0.758 nan 8.250 nan 0.000 0.541 144 R N 0.982 121.426 120.500 -0.092 0.000 2.726 144 R HA 0.159 4.499 4.340 -0.000 0.000 0.272 144 R C 0.031 176.299 176.300 -0.052 0.000 1.097 144 R CA -0.123 55.942 56.100 -0.058 0.000 1.198 144 R CB 0.367 30.637 30.300 -0.050 0.000 1.114 144 R HN -0.277 nan 8.270 nan 0.000 0.550 145 D N 0.356 120.733 120.400 -0.038 0.000 2.146 145 D HA -0.030 4.610 4.640 -0.000 0.000 0.209 145 D C -0.134 176.148 176.300 -0.031 0.000 0.973 145 D CA 1.285 55.266 54.000 -0.032 0.000 0.860 145 D CB 0.016 40.801 40.800 -0.025 0.000 1.015 145 D HN 0.419 nan 8.370 nan 0.000 0.465 146 K N 0.707 121.090 120.400 -0.028 0.000 2.298 146 K HA 0.469 4.789 4.320 -0.000 0.000 0.280 146 K C 0.569 177.152 176.600 -0.028 0.000 1.032 146 K CA 0.203 56.475 56.287 -0.025 0.000 0.958 146 K CB 1.033 33.520 32.500 -0.021 0.000 0.978 146 K HN 0.051 nan 8.250 nan 0.000 0.472 147 A N 1.468 124.273 122.820 -0.026 0.000 2.750 147 A HA -0.238 4.082 4.320 -0.000 0.000 0.298 147 A C 0.617 178.181 177.584 -0.034 0.000 1.500 147 A CA 1.082 53.103 52.037 -0.027 0.000 0.891 147 A CB -2.531 16.455 19.000 -0.024 0.000 0.972 147 A HN 0.874 nan 8.150 nan 0.000 0.531 148 S N -1.501 114.175 115.700 -0.040 0.000 2.560 148 S HA 0.509 4.979 4.470 -0.000 0.000 0.276 148 S C 0.152 174.722 174.600 -0.050 0.000 1.350 148 S CA 0.737 58.905 58.200 -0.054 0.000 1.024 148 S CB 1.008 64.171 63.200 -0.061 0.000 0.864 148 S HN 1.122 nan 8.310 nan 0.000 0.536 149 R N -0.363 120.101 120.500 -0.060 0.000 2.692 149 R HA 0.486 4.826 4.340 -0.000 0.000 0.269 149 R C -1.114 175.154 176.300 -0.054 0.000 1.030 149 R CA -0.278 55.793 56.100 -0.047 0.000 0.882 149 R CB 2.019 32.297 30.300 -0.037 0.000 1.250 149 R HN 0.792 nan 8.270 nan 0.000 0.465 150 S N 2.400 118.081 115.700 -0.032 0.000 2.584 150 S HA 0.396 4.866 4.470 -0.000 0.000 0.273 150 S C 0.140 174.744 174.600 0.008 0.000 1.311 150 S CA -0.669 57.520 58.200 -0.019 0.000 1.034 150 S CB 0.414 63.613 63.200 -0.001 0.000 0.939 150 S HN 0.372 nan 8.310 nan 0.000 0.513 151 I N 5.463 126.058 120.570 0.042 0.000 2.598 151 I HA 0.217 4.387 4.170 -0.000 0.000 0.284 151 I C -1.965 174.211 176.117 0.098 0.000 1.140 151 I CA -2.399 58.961 61.300 0.100 0.000 1.420 151 I CB -0.307 37.815 38.000 0.203 0.000 1.387 151 I HN 0.442 nan 8.210 nan 0.000 0.553 152 P HA 0.045 nan 4.420 nan 0.000 0.266 152 P C 1.161 178.522 177.300 0.103 0.000 1.195 152 P CA 0.061 63.208 63.100 0.079 0.000 0.768 152 P CB 0.398 32.138 31.700 0.066 0.000 0.838 153 T N 0.982 115.580 114.554 0.074 0.000 2.685 153 T HA -0.278 4.072 4.350 -0.000 0.000 0.268 153 T C 1.306 176.051 174.700 0.075 0.000 1.034 153 T CA 1.527 63.667 62.100 0.068 0.000 1.149 153 T CB -0.652 68.245 68.868 0.049 0.000 0.860 153 T HN 0.255 nan 8.240 nan 0.000 0.449 154 K N 0.679 121.129 120.400 0.083 0.000 2.103 154 K HA -0.073 4.247 4.320 -0.000 0.000 0.207 154 K C 2.140 178.812 176.600 0.121 0.000 1.048 154 K CA 1.567 57.907 56.287 0.089 0.000 0.930 154 K CB -0.698 31.856 32.500 0.089 0.000 0.716 154 K HN 0.592 nan 8.250 nan 0.000 0.444 155 H N 0.312 119.406 119.070 0.041 0.000 2.539 155 H HA 0.198 4.754 4.556 -0.000 0.000 0.269 155 H C -0.148 175.208 175.328 0.047 0.000 0.980 155 H CA -0.143 55.931 56.048 0.044 0.000 1.152 155 H CB 0.302 30.093 29.762 0.047 0.000 1.407 155 H HN -0.104 nan 8.280 nan 0.000 0.564 156 R N 0.356 120.886 120.500 0.050 0.000 2.637 156 R HA 0.149 4.489 4.340 -0.000 0.000 0.269 156 R C -0.458 175.819 176.300 -0.038 0.000 1.089 156 R CA -0.802 55.310 56.100 0.020 0.000 1.177 156 R CB 0.667 30.998 30.300 0.052 0.000 1.091 156 R HN 0.167 nan 8.270 nan 0.000 0.540 157 L N 1.527 122.725 121.223 -0.041 0.000 2.357 157 L HA 0.282 4.622 4.340 -0.000 0.000 0.273 157 L C -0.484 176.391 176.870 0.009 0.000 1.080 157 L CA -0.025 54.791 54.840 -0.040 0.000 0.803 157 L CB 0.967 42.991 42.059 -0.057 0.000 1.174 157 L HN 0.503 nan 8.230 nan 0.000 0.443 158 N N 3.389 122.100 118.700 0.019 0.000 2.432 158 N HA 0.532 5.272 4.740 -0.000 0.000 0.292 158 N C -2.165 173.379 175.510 0.056 0.000 1.193 158 N CA -1.299 51.772 53.050 0.036 0.000 0.878 158 N CB 1.037 39.536 38.487 0.020 0.000 1.252 158 N HN 0.323 nan 8.380 nan 0.000 0.520 159 P HA -0.194 nan 4.420 nan 0.000 0.214 159 P C 0.680 177.936 177.300 -0.073 0.000 1.163 159 P CA 1.757 64.892 63.100 0.058 0.000 0.889 159 P CB 0.117 31.842 31.700 0.042 0.000 0.790 160 A N 0.291 123.070 122.820 -0.069 0.000 1.849 160 A HA -0.269 4.051 4.320 -0.000 0.000 0.217 160 A C 2.070 179.617 177.584 -0.061 0.000 1.202 160 A CA 2.356 54.337 52.037 -0.093 0.000 0.629 160 A CB -1.712 17.257 19.000 -0.053 0.000 0.834 160 A HN 0.142 nan 8.150 nan 0.000 0.447 161 D N -0.046 120.348 120.400 -0.010 0.000 2.228 161 D HA -0.128 4.512 4.640 -0.000 0.000 0.203 161 D C 2.074 178.413 176.300 0.066 0.000 0.988 161 D CA 1.417 55.432 54.000 0.024 0.000 0.864 161 D CB -0.222 40.589 40.800 0.019 0.000 0.928 161 D HN 0.496 nan 8.370 nan 0.000 0.469 162 A N 0.734 123.594 122.820 0.067 0.000 1.855 162 A HA -0.075 4.245 4.320 -0.000 0.000 0.213 162 A C 2.596 180.252 177.584 0.120 0.000 1.195 162 A CA 0.828 52.973 52.037 0.180 0.000 0.610 162 A CB -0.750 18.443 19.000 0.321 0.000 0.837 162 A HN 0.105 nan 8.150 nan 0.000 0.444 163 V N 0.447 120.253 119.914 -0.179 0.000 2.250 163 V HA -0.343 3.777 4.120 -0.000 0.000 0.250 163 V C 3.048 179.076 176.094 -0.110 0.000 1.060 163 V CA 2.252 64.353 62.300 -0.331 0.000 1.030 163 V CB -1.609 29.933 31.823 -0.468 0.000 0.643 163 V HN 0.637 nan 8.190 nan 0.000 0.445 164 A N 0.055 122.844 122.820 -0.052 0.000 1.852 164 A HA -0.323 3.997 4.320 -0.000 0.000 0.217 164 A C 2.121 179.734 177.584 0.049 0.000 1.215 164 A CA 2.502 54.539 52.037 -0.000 0.000 0.641 164 A CB -1.012 18.006 19.000 0.030 0.000 0.838 164 A HN 0.550 nan 8.150 nan 0.000 0.450 165 F N 0.717 120.665 119.950 -0.004 0.000 2.063 165 F HA -0.253 4.274 4.527 -0.000 0.000 0.298 165 F C 2.030 177.853 175.800 0.039 0.000 1.109 165 F CA 2.186 60.201 58.000 0.025 0.000 1.212 165 F CB -0.360 38.664 39.000 0.040 0.000 0.973 165 F HN 0.236 nan 8.300 nan 0.000 0.480 166 I N 0.053 120.581 120.570 -0.069 0.000 2.193 166 I HA -0.251 3.919 4.170 -0.000 0.000 0.240 166 I C 2.480 178.509 176.117 -0.147 0.000 1.084 166 I CA 1.709 62.915 61.300 -0.156 0.000 1.365 166 I CB -0.851 37.184 38.000 0.058 0.000 1.064 166 I HN 0.234 nan 8.210 nan 0.000 0.410 167 E N 0.878 121.018 120.200 -0.099 0.000 2.114 167 E HA -0.302 4.048 4.350 -0.000 0.000 0.199 167 E C 1.794 178.337 176.600 -0.096 0.000 1.008 167 E CA 1.547 57.891 56.400 -0.094 0.000 0.810 167 E CB -0.068 29.573 29.700 -0.098 0.000 0.739 167 E HN 0.273 nan 8.360 nan 0.000 0.456 168 S N -0.336 115.292 115.700 -0.120 0.000 3.009 168 S HA 0.004 4.474 4.470 -0.000 0.000 0.243 168 S C -0.594 173.928 174.600 -0.129 0.000 1.012 168 S CA 0.481 58.611 58.200 -0.117 0.000 1.113 168 S CB -0.288 62.852 63.200 -0.101 0.000 0.827 168 S HN 0.200 nan 8.310 nan 0.000 0.495 169 T N 2.094 116.600 114.554 -0.080 0.000 3.477 169 T HA 0.245 4.595 4.350 -0.000 0.000 0.277 169 T C -1.449 173.436 174.700 0.309 0.000 1.090 169 T CA -0.479 61.672 62.100 0.086 0.000 1.635 169 T CB -0.173 68.624 68.868 -0.120 0.000 0.817 169 T HN 0.295 nan 8.240 nan 0.000 0.609 170 Y N 0.946 121.190 120.300 -0.093 0.000 3.457 170 Y HA -0.173 4.376 4.550 -0.000 0.000 0.215 170 Y C 0.420 176.278 175.900 -0.070 0.000 1.435 170 Y CA 0.663 58.721 58.100 -0.070 0.000 1.569 170 Y CB -2.267 36.158 38.460 -0.058 0.000 1.518 170 Y HN 0.910 nan 8.280 nan 0.000 0.580 171 D N -3.581 116.828 120.400 0.014 0.000 3.242 171 D HA 0.651 5.291 4.640 -0.000 0.000 0.357 171 D C -1.422 174.850 176.300 -0.047 0.000 1.486 171 D CA -0.564 53.426 54.000 -0.017 0.000 0.817 171 D CB 0.844 41.633 40.800 -0.018 0.000 1.424 171 D HN -0.010 nan 8.370 nan 0.000 0.502 172 V N 0.285 120.168 119.914 -0.053 0.000 3.007 172 V HA 0.463 4.583 4.120 -0.000 0.000 0.311 172 V C 0.684 176.735 176.094 -0.072 0.000 1.120 172 V CA -0.545 61.718 62.300 -0.062 0.000 0.980 172 V CB 1.422 33.214 31.823 -0.053 0.000 1.033 172 V HN 0.840 nan 8.190 nan 0.000 0.429 173 E N 2.398 122.546 120.200 -0.088 0.000 4.472 173 E HA 0.096 4.446 4.350 -0.000 0.000 0.578 173 E C 0.392 176.941 176.600 -0.084 0.000 0.804 173 E CA -0.331 56.000 56.400 -0.116 0.000 3.893 173 E CB -0.263 29.349 29.700 -0.146 0.000 2.177 173 E HN 0.273 nan 8.360 nan 0.000 0.334 174 V N 0.000 119.858 119.914 -0.094 0.000 2.409 174 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 174 V CA 0.000 62.268 62.300 -0.053 0.000 1.235 174 V CB 0.000 31.792 31.823 -0.052 0.000 1.184 174 V HN 0.000 nan 8.190 nan 0.000 0.556