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 3gym_1_A DATA FIRST_RESID 16 DATA SEQUENCE ITGGSSAVAG QWPWQVSITY EXGVHVCGGS LVSEQWVLSA AHEXXXXAYE DATA SEQUENCE VKLGAHQLDS YSEDAKVSTL KDIIPHPSYL QEGSQGDIAL LQLSRPITFS DATA SEQUENCE RYIRPISLPA AQASFPNGLH cTVTGWGHPX XXXXXXXKPL QQLEVPLISR DATA SEQUENCE ETcNSLQXXX XXEDMVcAGX XXKDAcQGDS GGPLScPVEG LWYLTGIVSW DATA SEQUENCE GDAcGARNRP GVYTLASSYA SWIQSKV 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.130 176.117 0.021 0.000 1.063 16 I CA 0.000 61.299 61.300 -0.001 0.000 1.566 16 I CB 0.000 37.968 38.000 -0.053 0.000 1.214 17 T N 3.913 118.485 114.554 0.030 0.000 2.729 17 T HA 0.533 4.883 4.350 -0.000 0.000 0.296 17 T C 0.979 175.695 174.700 0.028 0.000 0.928 17 T CA 1.157 63.279 62.100 0.037 0.000 1.045 17 T CB 0.311 69.205 68.868 0.043 0.000 0.902 17 T HN 1.217 nan 8.240 nan 0.000 0.500 18 G N 3.271 112.087 108.800 0.027 0.000 2.132 18 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.228 18 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.228 18 G C 0.503 175.417 174.900 0.023 0.000 1.000 18 G CA 0.043 45.158 45.100 0.025 0.000 0.693 18 G HN 1.135 nan 8.290 nan 0.000 0.515 19 G N -0.474 108.336 108.800 0.017 0.000 2.773 19 G HA2 0.917 4.877 3.960 -0.000 0.000 0.186 19 G HA3 0.917 4.877 3.960 -0.000 0.000 0.186 19 G C 0.306 175.218 174.900 0.021 0.000 1.411 19 G CA 0.741 45.848 45.100 0.012 0.000 1.054 19 G HN 1.835 nan 8.290 nan 0.000 0.579 20 S N -2.179 113.533 115.700 0.021 0.000 2.588 20 S HA 0.571 5.041 4.470 -0.000 0.000 0.269 20 S C -0.884 173.741 174.600 0.042 0.000 1.157 20 S CA -0.640 57.581 58.200 0.035 0.000 0.824 20 S CB 1.404 64.630 63.200 0.044 0.000 1.126 20 S HN 0.608 nan 8.310 nan 0.000 0.464 21 S N 1.319 117.056 115.700 0.061 0.000 2.510 21 S HA 0.607 5.076 4.470 -0.000 0.000 0.279 21 S C 0.630 175.299 174.600 0.114 0.000 1.284 21 S CA -0.255 58.002 58.200 0.095 0.000 1.059 21 S CB 0.431 63.703 63.200 0.119 0.000 0.901 21 S HN 1.112 nan 8.310 nan 0.000 0.491 22 A N 3.538 126.444 122.820 0.142 0.000 2.366 22 A HA 0.508 4.827 4.320 -0.000 0.000 0.249 22 A C 0.319 177.898 177.584 -0.008 0.000 1.084 22 A CA -0.634 51.483 52.037 0.132 0.000 0.794 22 A CB 0.083 19.244 19.000 0.268 0.000 1.034 22 A HN 0.654 nan 8.150 nan 0.000 0.491 23 V N 0.703 120.536 119.914 -0.134 0.000 3.003 23 V HA 0.422 4.541 4.120 -0.000 0.000 0.305 23 V C 1.116 176.914 176.094 -0.493 0.000 1.078 23 V CA -0.271 61.876 62.300 -0.256 0.000 1.083 23 V CB 0.700 32.410 31.823 -0.188 0.000 1.039 23 V HN 1.131 nan 8.190 nan 0.000 0.481 24 A N 2.614 125.041 122.820 -0.656 0.000 2.491 24 A HA 0.511 4.831 4.320 -0.000 0.000 0.261 24 A C 1.404 178.927 177.584 -0.102 0.000 1.101 24 A CA 0.533 52.224 52.037 -0.575 0.000 0.772 24 A CB -0.809 18.017 19.000 -0.290 0.000 1.043 24 A HN 2.270 nan 8.150 nan 0.000 0.501 25 G N 1.425 110.217 108.800 -0.013 0.000 2.157 25 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.239 25 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.239 25 G C 0.805 175.501 174.900 -0.339 0.000 0.982 25 G CA 0.680 45.778 45.100 -0.003 0.000 0.650 25 G HN 0.924 nan 8.290 nan 0.000 0.527 26 Q N -1.218 118.305 119.800 -0.463 0.000 2.389 26 Q HA 0.154 4.494 4.340 -0.000 0.000 0.204 26 Q C 0.611 175.783 176.000 -1.380 0.000 0.944 26 Q CA 0.630 55.913 55.803 -0.867 0.000 0.908 26 Q CB 0.045 28.242 28.738 -0.901 0.000 1.002 26 Q HN 0.709 nan 8.270 nan 0.000 0.493 27 W N 0.400 121.316 121.300 -0.639 0.000 1.683 27 W HA 0.342 5.002 4.660 -0.001 0.000 0.295 27 W C -1.931 173.951 176.519 -1.060 0.000 0.865 27 W CA -1.520 55.176 57.345 -1.081 0.000 2.079 27 W CB 1.141 30.140 29.460 -0.768 0.000 2.263 27 W HN 0.084 nan 8.180 nan 0.000 0.427 28 P HA -0.221 nan 4.420 nan 0.000 0.223 28 P C 0.761 177.980 177.300 -0.135 0.000 1.140 28 P CA 1.737 64.632 63.100 -0.342 0.000 0.783 28 P CB -0.031 31.501 31.700 -0.281 0.000 0.759 29 W N -0.698 120.643 121.300 0.068 0.000 3.197 29 W HA 0.373 5.032 4.660 -0.001 0.000 0.274 29 W C 0.707 177.286 176.519 0.100 0.000 1.297 29 W CA -0.570 56.815 57.345 0.068 0.000 1.662 29 W CB -1.393 28.094 29.460 0.045 0.000 1.106 29 W HN -0.150 nan 8.180 nan 0.000 0.663 30 Q N 3.010 122.869 119.800 0.098 0.000 2.313 30 Q HA 0.327 4.667 4.340 -0.000 0.000 0.266 30 Q C -0.271 175.883 176.000 0.256 0.000 0.989 30 Q CA -0.167 55.726 55.803 0.150 0.000 0.890 30 Q CB 1.152 29.873 28.738 -0.028 0.000 1.200 30 Q HN 0.244 nan 8.270 nan 0.000 0.396 31 V N 0.934 121.034 119.914 0.309 0.000 3.001 31 V HA 0.834 4.954 4.120 -0.000 0.000 0.314 31 V C -0.683 175.680 176.094 0.448 0.000 1.099 31 V CA -0.638 61.860 62.300 0.329 0.000 0.989 31 V CB 2.014 33.974 31.823 0.228 0.000 1.040 31 V HN 0.763 nan 8.190 nan 0.000 0.434 32 S N 3.317 119.213 115.700 0.326 0.000 2.565 32 S HA 0.781 5.251 4.470 -0.000 0.000 0.290 32 S C -0.640 174.095 174.600 0.224 0.000 1.150 32 S CA -0.795 57.590 58.200 0.309 0.000 1.058 32 S CB 0.886 64.029 63.200 -0.095 0.000 1.032 32 S HN 0.761 nan 8.310 nan 0.000 0.510 33 I N 4.224 124.913 120.570 0.198 0.000 2.436 33 I HA 0.330 4.500 4.170 -0.000 0.000 0.289 33 I C 0.021 176.186 176.117 0.080 0.000 1.010 33 I CA -0.488 60.879 61.300 0.111 0.000 1.098 33 I CB 1.353 39.394 38.000 0.067 0.000 1.266 33 I HN 0.788 nan 8.210 nan 0.000 0.434 34 T N 2.846 117.482 114.554 0.137 0.000 2.807 34 T HA 0.524 4.874 4.350 -0.000 0.000 0.279 34 T C -1.035 173.743 174.700 0.130 0.000 0.993 34 T CA -0.693 61.469 62.100 0.104 0.000 0.970 34 T CB 1.875 70.773 68.868 0.050 0.000 0.950 34 T HN 0.385 nan 8.240 nan 0.000 0.441 35 Y N 2.440 122.685 120.300 -0.091 0.000 2.328 35 Y HA 0.486 5.035 4.550 -0.000 0.000 0.337 35 Y C 0.503 176.289 175.900 -0.190 0.000 0.966 35 Y CA -0.400 57.515 58.100 -0.307 0.000 1.136 35 Y CB 0.504 38.697 38.460 -0.445 0.000 1.170 35 Y HN 1.095 nan 8.280 nan 0.000 0.470 39 V N 2.210 122.117 119.914 -0.010 0.000 2.459 39 V HA 0.395 4.515 4.120 -0.000 0.000 0.295 39 V C 0.119 176.261 176.094 0.080 0.000 1.029 39 V CA -1.066 61.257 62.300 0.039 0.000 0.874 39 V CB 1.541 33.392 31.823 0.047 0.000 0.985 39 V HN 0.414 nan 8.190 nan 0.000 0.438 40 H N 4.436 123.504 119.070 -0.003 0.000 3.004 40 H HA 0.143 4.699 4.556 -0.000 0.000 0.316 40 H C 0.537 175.899 175.328 0.056 0.000 1.014 40 H CA 0.899 56.952 56.048 0.009 0.000 1.454 40 H CB 1.686 31.419 29.762 -0.048 0.000 1.472 40 H HN 0.595 nan 8.280 nan 0.000 0.571 41 V N 3.024 122.705 119.914 -0.389 0.000 3.371 41 V HA 0.255 4.375 4.120 -0.000 0.000 0.246 41 V C 0.453 176.345 176.094 -0.335 0.000 1.303 41 V CA 0.168 62.328 62.300 -0.233 0.000 1.156 41 V CB 0.111 31.917 31.823 -0.028 0.000 0.929 41 V HN 0.569 nan 8.190 nan 0.000 0.459 42 C N 0.616 119.632 119.300 -0.472 0.000 3.090 42 C HA 0.882 5.341 4.460 -0.000 0.000 0.305 42 C C 0.827 175.766 174.990 -0.085 0.000 1.292 42 C CA -0.299 58.590 59.018 -0.215 0.000 1.482 42 C CB 1.087 28.766 27.740 -0.101 0.000 1.897 42 C HN 0.702 nan 8.230 nan 0.000 0.469 43 G N 0.043 108.932 108.800 0.149 0.000 2.535 43 G HA2 0.746 4.705 3.960 -0.000 0.000 0.303 43 G HA3 0.746 4.705 3.960 -0.000 0.000 0.303 43 G C -0.250 174.749 174.900 0.166 0.000 1.237 43 G CA 0.147 45.425 45.100 0.297 0.000 0.986 43 G HN 1.300 nan 8.290 nan 0.000 0.494 44 G N -1.592 107.324 108.800 0.193 0.000 2.649 44 G HA2 0.599 4.559 3.960 -0.000 0.000 0.290 44 G HA3 0.599 4.559 3.960 -0.000 0.000 0.290 44 G C -1.070 173.938 174.900 0.180 0.000 1.426 44 G CA -0.155 45.032 45.100 0.146 0.000 0.794 44 G HN 1.234 nan 8.290 nan 0.000 0.483 45 S N -0.461 115.341 115.700 0.169 0.000 2.594 45 S HA 0.596 5.066 4.470 -0.000 0.000 0.296 45 S C -0.908 173.814 174.600 0.202 0.000 1.124 45 S CA -0.668 57.659 58.200 0.212 0.000 1.011 45 S CB 1.939 65.239 63.200 0.166 0.000 1.016 45 S HN 0.951 nan 8.310 nan 0.000 0.485 46 L N 3.912 125.285 121.223 0.250 0.000 2.331 46 L HA 0.546 4.886 4.340 -0.000 0.000 0.278 46 L C 0.647 177.637 176.870 0.201 0.000 1.106 46 L CA 0.202 55.184 54.840 0.236 0.000 0.824 46 L CB 1.187 43.402 42.059 0.261 0.000 1.142 46 L HN 0.740 nan 8.230 nan 0.000 0.443 47 V N 0.619 120.654 119.914 0.201 0.000 3.562 47 V HA 0.498 4.618 4.120 -0.000 0.000 0.270 47 V C 0.436 176.643 176.094 0.187 0.000 1.418 47 V CA 0.743 63.132 62.300 0.148 0.000 1.033 47 V CB -0.480 31.408 31.823 0.108 0.000 0.820 47 V HN 0.866 nan 8.190 nan 0.000 0.441 48 S N -0.872 115.003 115.700 0.291 0.000 2.727 48 S HA 0.452 4.922 4.470 -0.000 0.000 0.278 48 S C 0.288 175.151 174.600 0.438 0.000 1.186 48 S CA 0.098 58.515 58.200 0.362 0.000 0.836 48 S CB 1.497 64.888 63.200 0.319 0.000 1.186 48 S HN 0.051 nan 8.310 nan 0.000 0.499 49 E N 0.086 120.494 120.200 0.347 0.000 2.333 49 E HA -0.109 4.241 4.350 -0.000 0.000 0.200 49 E C 1.291 177.906 176.600 0.025 0.000 1.010 49 E CA 1.497 57.918 56.400 0.035 0.000 0.841 49 E CB -0.050 29.565 29.700 -0.141 0.000 0.757 49 E HN 0.589 nan 8.360 nan 0.000 0.508 50 Q N -1.939 117.908 119.800 0.078 0.000 1.988 50 Q HA 0.118 4.457 4.340 -0.000 0.000 0.199 50 Q C -1.230 174.610 176.000 -0.266 0.000 0.767 50 Q CA -0.280 55.452 55.803 -0.119 0.000 0.966 50 Q CB 0.660 29.263 28.738 -0.226 0.000 1.219 50 Q HN 0.101 nan 8.270 nan 0.000 0.432 51 W N 0.005 121.342 121.300 0.061 0.000 2.864 51 W HA 0.659 5.319 4.660 -0.000 0.000 0.343 51 W C -0.806 175.749 176.519 0.061 0.000 1.109 51 W CA -0.706 56.663 57.345 0.040 0.000 1.192 51 W CB 1.852 31.320 29.460 0.012 0.000 1.426 51 W HN -0.287 nan 8.180 nan 0.000 0.529 52 V N 3.720 123.841 119.914 0.345 0.000 2.686 52 V HA 0.367 4.486 4.120 -0.000 0.000 0.306 52 V C -0.412 175.801 176.094 0.197 0.000 1.065 52 V CA -1.059 61.376 62.300 0.225 0.000 0.894 52 V CB 1.684 33.600 31.823 0.154 0.000 1.004 52 V HN 0.389 nan 8.190 nan 0.000 0.424 53 L N 3.161 124.474 121.223 0.151 0.000 2.326 53 L HA 0.649 4.989 4.340 -0.000 0.000 0.278 53 L C 0.472 177.387 176.870 0.075 0.000 1.092 53 L CA 0.592 55.497 54.840 0.109 0.000 0.810 53 L CB 1.693 43.806 42.059 0.091 0.000 1.153 53 L HN 0.861 nan 8.230 nan 0.000 0.439 54 S N 1.783 117.502 115.700 0.030 0.000 3.341 54 S HA 0.823 5.293 4.470 -0.000 0.000 0.326 54 S C -1.436 173.100 174.600 -0.107 0.000 1.178 54 S CA -0.073 58.110 58.200 -0.028 0.000 1.002 54 S CB 1.533 64.705 63.200 -0.046 0.000 1.385 54 S HN 0.632 nan 8.310 nan 0.000 0.710 55 A N 0.311 123.002 122.820 -0.215 0.000 2.342 55 A HA 0.809 5.129 4.320 -0.000 0.000 0.323 55 A C 0.832 178.123 177.584 -0.489 0.000 1.125 55 A CA 0.097 51.914 52.037 -0.367 0.000 0.785 55 A CB 1.020 19.712 19.000 -0.515 0.000 1.221 55 A HN 1.246 nan 8.150 nan 0.000 0.463 56 A N 1.390 123.875 122.820 -0.559 0.000 1.940 56 A HA -0.122 4.198 4.320 -0.000 0.000 0.219 56 A C 1.287 178.527 177.584 -0.572 0.000 1.176 56 A CA 1.585 53.197 52.037 -0.709 0.000 0.631 56 A CB -1.007 17.154 19.000 -1.398 0.000 0.814 56 A HN 1.057 nan 8.150 nan 0.000 0.446 57 H N 1.427 120.282 119.070 -0.359 0.000 3.563 57 H HA 0.158 4.714 4.556 -0.000 0.000 0.219 57 H C 0.024 175.319 175.328 -0.056 0.000 1.771 57 H CA 0.188 56.187 56.048 -0.082 0.000 1.458 57 H CB -1.025 28.758 29.762 0.036 0.000 1.796 57 H HN 0.673 nan 8.280 nan 0.000 0.652 64 Y N 1.676 122.024 120.300 0.080 0.000 2.327 64 Y HA 0.616 5.166 4.550 -0.000 0.000 0.336 64 Y C 0.719 176.641 175.900 0.036 0.000 1.035 64 Y CA 0.124 58.289 58.100 0.108 0.000 1.165 64 Y CB 0.790 39.326 38.460 0.126 0.000 1.181 64 Y HN 0.347 nan 8.280 nan 0.000 0.494 65 E N 1.333 121.641 120.200 0.180 0.000 2.339 65 E HA 0.773 5.122 4.350 -0.000 0.000 0.262 65 E C -1.488 175.179 176.600 0.111 0.000 0.934 65 E CA -1.077 55.383 56.400 0.101 0.000 0.802 65 E CB 2.616 32.338 29.700 0.036 0.000 1.275 65 E HN 0.259 nan 8.360 nan 0.000 0.427 66 V N 1.679 121.635 119.914 0.071 0.000 2.686 66 V HA 0.295 4.415 4.120 -0.000 0.000 0.306 66 V C -0.818 175.306 176.094 0.051 0.000 1.065 66 V CA -0.775 61.570 62.300 0.075 0.000 0.894 66 V CB 2.011 33.877 31.823 0.071 0.000 1.004 66 V HN 0.482 nan 8.190 nan 0.000 0.424 67 K N 4.351 124.781 120.400 0.051 0.000 2.244 67 K HA 0.827 5.146 4.320 -0.000 0.000 0.260 67 K C -1.730 174.908 176.600 0.063 0.000 0.951 67 K CA -0.557 55.740 56.287 0.017 0.000 0.826 67 K CB 1.335 33.802 32.500 -0.056 0.000 1.108 67 K HN 0.511 nan 8.250 nan 0.000 0.433 68 L N 1.871 123.131 121.223 0.061 0.000 2.354 68 L HA 0.542 4.882 4.340 -0.000 0.000 0.264 68 L C 0.840 177.763 176.870 0.088 0.000 1.008 68 L CA -0.409 54.496 54.840 0.107 0.000 0.819 68 L CB 1.927 44.060 42.059 0.125 0.000 1.339 68 L HN 0.861 nan 8.230 nan 0.000 0.420 69 G N 0.866 109.743 108.800 0.129 0.000 2.160 69 G HA2 -0.101 3.858 3.960 -0.000 0.000 0.251 69 G HA3 -0.101 3.858 3.960 -0.000 0.000 0.251 69 G C 0.206 175.152 174.900 0.076 0.000 1.008 69 G CA 0.122 45.294 45.100 0.120 0.000 0.724 69 G HN 1.006 nan 8.290 nan 0.000 0.514 70 A N 0.165 123.062 122.820 0.128 0.000 2.316 70 A HA 0.696 5.016 4.320 -0.000 0.000 0.311 70 A C 0.815 178.590 177.584 0.318 0.000 1.339 70 A CA 0.645 52.741 52.037 0.098 0.000 0.960 70 A CB 0.195 19.172 19.000 -0.038 0.000 1.152 70 A HN 0.707 nan 8.150 nan 0.000 0.547 71 H N 2.249 121.400 119.070 0.136 0.000 2.337 71 H HA 0.156 4.712 4.556 -0.000 0.000 0.311 71 H C 0.047 175.548 175.328 0.290 0.000 1.054 71 H CA 0.714 56.894 56.048 0.220 0.000 1.385 71 H CB 0.330 30.145 29.762 0.089 0.000 1.437 71 H HN 0.716 nan 8.280 nan 0.000 0.553 72 Q N 1.728 121.402 119.800 -0.210 0.000 2.398 72 Q HA 0.157 4.497 4.340 -0.000 0.000 0.251 72 Q C 1.012 176.888 176.000 -0.206 0.000 0.999 72 Q CA -0.385 55.272 55.803 -0.244 0.000 0.874 72 Q CB 2.193 30.761 28.738 -0.283 0.000 1.215 72 Q HN 0.480 nan 8.270 nan 0.000 0.470 73 L N 1.797 122.815 121.223 -0.342 0.000 2.129 73 L HA -0.205 4.135 4.340 -0.000 0.000 0.212 73 L C 0.528 177.213 176.870 -0.308 0.000 1.087 73 L CA 1.298 55.808 54.840 -0.551 0.000 0.757 73 L CB 0.254 41.749 42.059 -0.939 0.000 0.896 73 L HN 0.667 nan 8.230 nan 0.000 0.434 74 D N -0.394 119.886 120.400 -0.200 0.000 2.722 74 D HA 0.170 4.810 4.640 -0.000 0.000 0.239 74 D C -0.327 175.927 176.300 -0.077 0.000 1.249 74 D CA 0.201 54.128 54.000 -0.122 0.000 0.830 74 D CB 0.691 41.439 40.800 -0.087 0.000 1.025 74 D HN 0.066 nan 8.370 nan 0.000 0.486 75 S N 0.096 115.748 115.700 -0.082 0.000 2.540 75 S HA 0.158 4.628 4.470 -0.000 0.000 0.275 75 S C -0.819 173.777 174.600 -0.006 0.000 1.123 75 S CA -0.724 57.459 58.200 -0.028 0.000 0.907 75 S CB 1.911 65.084 63.200 -0.044 0.000 1.081 75 S HN 0.248 nan 8.310 nan 0.000 0.476 76 Y N 3.159 123.421 120.300 -0.062 0.000 2.697 76 Y HA 0.299 4.849 4.550 -0.000 0.000 0.349 76 Y C 0.456 176.321 175.900 -0.058 0.000 1.120 76 Y CA 0.383 58.449 58.100 -0.056 0.000 1.468 76 Y CB 0.111 38.544 38.460 -0.045 0.000 1.182 76 Y HN 0.553 nan 8.280 nan 0.000 0.525 77 S N 4.734 120.186 115.700 -0.413 0.000 2.499 77 S HA 0.133 4.603 4.470 -0.000 0.000 0.279 77 S C 1.083 175.369 174.600 -0.523 0.000 1.219 77 S CA -0.550 57.451 58.200 -0.333 0.000 1.062 77 S CB 0.991 64.046 63.200 -0.242 0.000 0.978 77 S HN 0.995 nan 8.310 nan 0.000 0.489 78 E N 2.450 122.499 120.200 -0.252 0.000 2.002 78 E HA -0.197 4.152 4.350 -0.000 0.000 0.205 78 E C -0.172 176.314 176.600 -0.191 0.000 1.020 78 E CA 1.885 58.202 56.400 -0.139 0.000 0.856 78 E CB -0.078 29.607 29.700 -0.024 0.000 0.788 78 E HN 0.866 nan 8.360 nan 0.000 0.477 79 D N -0.215 120.086 120.400 -0.165 0.000 2.517 79 D HA 0.320 4.960 4.640 -0.000 0.000 0.220 79 D C -1.160 175.066 176.300 -0.125 0.000 1.158 79 D CA -0.034 53.904 54.000 -0.103 0.000 0.992 79 D CB 1.087 41.880 40.800 -0.012 0.000 1.058 79 D HN 0.224 nan 8.370 nan 0.000 0.516 80 A N 2.840 125.575 122.820 -0.141 0.000 2.984 80 A HA 0.252 4.572 4.320 -0.000 0.000 0.320 80 A C 0.122 177.658 177.584 -0.081 0.000 1.142 80 A CA -0.990 50.980 52.037 -0.110 0.000 0.772 80 A CB 0.396 19.292 19.000 -0.173 0.000 1.195 80 A HN 0.219 nan 8.150 nan 0.000 0.459 81 K N 0.418 120.804 120.400 -0.024 0.000 2.414 81 K HA 0.375 4.695 4.320 -0.000 0.000 0.272 81 K C -0.418 176.174 176.600 -0.013 0.000 0.993 81 K CA 0.205 56.484 56.287 -0.014 0.000 0.964 81 K CB 1.020 33.528 32.500 0.014 0.000 0.925 81 K HN 0.327 nan 8.250 nan 0.000 0.487 82 V N 1.330 121.234 119.914 -0.017 0.000 2.604 82 V HA 0.330 4.449 4.120 -0.000 0.000 0.305 82 V C -0.464 175.628 176.094 -0.004 0.000 1.043 82 V CA -0.579 61.715 62.300 -0.010 0.000 0.888 82 V CB 1.918 33.728 31.823 -0.022 0.000 0.995 82 V HN 0.824 nan 8.190 nan 0.000 0.429 83 S N 2.153 117.856 115.700 0.005 0.000 2.549 83 S HA 0.735 5.205 4.470 -0.000 0.000 0.280 83 S C -0.154 174.450 174.600 0.007 0.000 1.109 83 S CA -0.200 57.999 58.200 -0.002 0.000 0.905 83 S CB 2.019 65.214 63.200 -0.010 0.000 1.081 83 S HN 1.016 nan 8.310 nan 0.000 0.477 84 T N 1.599 116.152 114.554 -0.001 0.000 2.810 84 T HA 0.647 4.996 4.350 -0.000 0.000 0.277 84 T C -0.164 174.535 174.700 -0.002 0.000 0.973 84 T CA -0.714 61.393 62.100 0.012 0.000 0.949 84 T CB 0.155 69.027 68.868 0.006 0.000 1.075 84 T HN 0.495 nan 8.240 nan 0.000 0.537 85 L N 1.015 122.246 121.223 0.015 0.000 2.313 85 L HA 0.469 4.808 4.340 -0.000 0.000 0.283 85 L C 1.515 178.364 176.870 -0.034 0.000 1.013 85 L CA -0.836 53.993 54.840 -0.019 0.000 0.816 85 L CB 1.798 43.864 42.059 0.010 0.000 1.236 85 L HN 0.840 nan 8.230 nan 0.000 0.419 86 K N 0.847 121.193 120.400 -0.091 0.000 2.116 86 K HA 0.032 4.352 4.320 -0.000 0.000 0.203 86 K C -0.154 176.408 176.600 -0.062 0.000 1.052 86 K CA 1.037 57.273 56.287 -0.086 0.000 0.952 86 K CB 0.427 32.844 32.500 -0.138 0.000 0.729 86 K HN 0.561 nan 8.250 nan 0.000 0.446 87 D N -0.930 119.417 120.400 -0.089 0.000 2.661 87 D HA 0.407 5.046 4.640 -0.000 0.000 0.228 87 D C -1.433 174.870 176.300 0.005 0.000 1.210 87 D CA -0.460 53.526 54.000 -0.023 0.000 0.826 87 D CB 1.899 42.700 40.800 0.002 0.000 1.542 87 D HN 0.051 nan 8.370 nan 0.000 0.447 88 I N 2.152 122.754 120.570 0.053 0.000 2.497 88 I HA 0.380 4.550 4.170 -0.000 0.000 0.284 88 I C -0.622 175.562 176.117 0.111 0.000 1.060 88 I CA -0.499 60.834 61.300 0.055 0.000 1.071 88 I CB 1.712 39.694 38.000 -0.030 0.000 1.216 88 I HN 0.173 nan 8.210 nan 0.000 0.442 89 I N 7.606 128.289 120.570 0.189 0.000 2.428 89 I HA 0.342 4.512 4.170 -0.000 0.000 0.279 89 I C -2.423 173.862 176.117 0.279 0.000 1.040 89 I CA -1.818 59.627 61.300 0.241 0.000 1.171 89 I CB 1.163 39.349 38.000 0.309 0.000 1.312 89 I HN 0.175 nan 8.210 nan 0.000 0.470 90 P HA 0.006 nan 4.420 nan 0.000 0.272 90 P C -0.246 177.074 177.300 0.033 0.000 1.223 90 P CA -0.063 63.072 63.100 0.058 0.000 0.784 90 P CB 0.384 32.089 31.700 0.009 0.000 0.923 91 H N 4.170 123.058 119.070 -0.303 0.000 3.001 91 H HA -0.008 4.547 4.556 -0.000 0.000 0.334 91 H C -1.314 173.858 175.328 -0.260 0.000 1.034 91 H CA -0.823 54.830 56.048 -0.658 0.000 1.420 91 H CB 0.385 29.644 29.762 -0.838 0.000 1.405 91 H HN 0.257 nan 8.280 nan 0.000 0.593 92 P HA -0.201 nan 4.420 nan 0.000 0.218 92 P C 1.485 178.732 177.300 -0.087 0.000 1.150 92 P CA 1.648 64.567 63.100 -0.302 0.000 0.841 92 P CB 0.111 31.568 31.700 -0.406 0.000 0.784 93 S N -2.926 112.832 115.700 0.098 0.000 2.555 93 S HA -0.135 4.335 4.470 -0.000 0.000 0.230 93 S C 1.661 176.358 174.600 0.162 0.000 0.978 93 S CA 0.226 58.553 58.200 0.211 0.000 0.934 93 S CB -0.799 62.610 63.200 0.348 0.000 0.766 93 S HN 0.077 nan 8.310 nan 0.000 0.533 94 Y N 1.100 121.420 120.300 0.033 0.000 2.205 94 Y HA 0.260 4.810 4.550 -0.000 0.000 0.292 94 Y C 1.790 177.689 175.900 -0.002 0.000 1.119 94 Y CA 0.887 58.991 58.100 0.008 0.000 1.117 94 Y CB -0.352 38.102 38.460 -0.008 0.000 1.037 94 Y HN 0.171 nan 8.280 nan 0.000 0.510 95 L N 1.577 122.780 121.223 -0.034 0.000 2.551 95 L HA -0.150 4.190 4.340 -0.000 0.000 0.230 95 L C 1.073 177.849 176.870 -0.157 0.000 1.163 95 L CA 1.787 56.559 54.840 -0.113 0.000 0.826 95 L CB -1.043 41.023 42.059 0.011 0.000 0.943 95 L HN 0.606 nan 8.230 nan 0.000 0.452 96 Q N -2.260 117.452 119.800 -0.148 0.000 2.141 96 Q HA 0.116 4.456 4.340 -0.000 0.000 0.248 96 Q C 0.402 176.318 176.000 -0.139 0.000 0.834 96 Q CA -0.023 55.710 55.803 -0.118 0.000 1.096 96 Q CB 1.028 29.729 28.738 -0.062 0.000 1.189 96 Q HN 0.212 nan 8.270 nan 0.000 0.471 97 E N 0.521 120.581 120.200 -0.233 0.000 3.863 97 E HA 0.288 4.638 4.350 -0.000 0.000 0.197 97 E C 0.663 177.115 176.600 -0.247 0.000 1.299 97 E CA 1.561 57.844 56.400 -0.196 0.000 1.522 97 E CB -0.203 29.417 29.700 -0.133 0.000 1.732 97 E HN 0.340 nan 8.360 nan 0.000 0.560 98 G N 0.715 109.276 108.800 -0.399 0.000 2.258 98 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.274 98 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.274 98 G C 0.608 175.406 174.900 -0.170 0.000 1.021 98 G CA 1.274 46.202 45.100 -0.287 0.000 0.798 98 G HN 0.503 nan 8.290 nan 0.000 0.507 99 S N -1.980 113.648 115.700 -0.120 0.000 2.615 99 S HA 0.422 4.891 4.470 -0.000 0.000 0.277 99 S C 0.191 174.786 174.600 -0.009 0.000 1.068 99 S CA 1.218 59.362 58.200 -0.093 0.000 1.315 99 S CB 0.400 63.546 63.200 -0.090 0.000 1.193 99 S HN 1.009 nan 8.310 nan 0.000 0.656 100 Q N -0.953 118.879 119.800 0.052 0.000 2.736 100 Q HA 0.451 4.791 4.340 -0.000 0.000 0.273 100 Q C -0.661 175.446 176.000 0.177 0.000 0.948 100 Q CA 0.203 56.076 55.803 0.116 0.000 0.854 100 Q CB 1.147 29.931 28.738 0.076 0.000 1.569 100 Q HN 0.857 nan 8.270 nan 0.000 0.405 101 G N 2.185 111.087 108.800 0.170 0.000 2.203 101 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.231 101 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.231 101 G C -0.522 174.365 174.900 -0.020 0.000 1.058 101 G CA 0.199 45.331 45.100 0.053 0.000 0.781 101 G HN 0.549 nan 8.290 nan 0.000 0.496 102 D N 0.279 120.662 120.400 -0.029 0.000 2.713 102 D HA 0.500 5.140 4.640 -0.000 0.000 0.229 102 D C 0.360 176.493 176.300 -0.279 0.000 1.136 102 D CA 0.042 53.969 54.000 -0.122 0.000 1.010 102 D CB -0.364 40.512 40.800 0.126 0.000 1.084 102 D HN 0.625 nan 8.370 nan 0.000 0.495 103 I N 0.133 120.469 120.570 -0.391 0.000 2.841 103 I HA 0.644 4.814 4.170 -0.000 0.000 0.298 103 I C -1.943 174.066 176.117 -0.180 0.000 1.304 103 I CA -0.591 60.523 61.300 -0.310 0.000 1.019 103 I CB 1.887 39.648 38.000 -0.397 0.000 1.282 103 I HN 0.102 nan 8.210 nan 0.000 0.432 104 A N 6.836 129.632 122.820 -0.040 0.000 2.498 104 A HA 0.825 5.144 4.320 -0.000 0.000 0.298 104 A C -1.943 175.755 177.584 0.190 0.000 1.075 104 A CA -0.596 51.502 52.037 0.103 0.000 0.714 104 A CB 1.644 20.624 19.000 -0.033 0.000 1.299 104 A HN 0.651 nan 8.150 nan 0.000 0.407 105 L N 1.608 122.998 121.223 0.277 0.000 2.307 105 L HA 0.525 4.865 4.340 -0.000 0.000 0.284 105 L C -0.919 176.151 176.870 0.334 0.000 1.023 105 L CA -0.424 54.573 54.840 0.262 0.000 0.810 105 L CB 1.431 43.535 42.059 0.074 0.000 1.231 105 L HN 0.572 nan 8.230 nan 0.000 0.423 106 L N 3.845 125.258 121.223 0.317 0.000 2.298 106 L HA 0.424 4.764 4.340 -0.000 0.000 0.284 106 L C -0.259 176.597 176.870 -0.023 0.000 1.013 106 L CA -0.432 54.488 54.840 0.133 0.000 0.824 106 L CB 1.618 43.702 42.059 0.043 0.000 1.221 106 L HN 0.619 nan 8.230 nan 0.000 0.418 107 Q N 4.025 123.591 119.800 -0.390 0.000 2.322 107 Q HA 0.448 4.788 4.340 -0.000 0.000 0.256 107 Q C -0.793 174.915 176.000 -0.486 0.000 0.960 107 Q CA -0.554 54.651 55.803 -0.997 0.000 0.934 107 Q CB 1.104 29.033 28.738 -1.347 0.000 1.200 107 Q HN 0.586 nan 8.270 nan 0.000 0.435 108 L N 2.841 123.813 121.223 -0.417 0.000 2.467 108 L HA 0.036 4.376 4.340 -0.000 0.000 0.270 108 L C 1.323 178.067 176.870 -0.210 0.000 1.205 108 L CA -0.206 54.499 54.840 -0.225 0.000 0.828 108 L CB 0.714 42.677 42.059 -0.160 0.000 1.101 108 L HN 0.837 nan 8.230 nan 0.000 0.479 109 S N 0.643 116.268 115.700 -0.126 0.000 2.383 109 S HA -0.012 4.458 4.470 -0.000 0.000 0.227 109 S C 0.591 175.133 174.600 -0.096 0.000 1.026 109 S CA 1.121 59.262 58.200 -0.099 0.000 0.981 109 S CB -0.047 63.118 63.200 -0.058 0.000 0.818 109 S HN 0.535 nan 8.310 nan 0.000 0.472 110 R N 0.548 120.993 120.500 -0.092 0.000 2.673 110 R HA 0.413 4.753 4.340 -0.000 0.000 0.281 110 R C -3.244 172.999 176.300 -0.096 0.000 0.991 110 R CA -2.284 53.765 56.100 -0.084 0.000 0.896 110 R CB 1.309 31.573 30.300 -0.059 0.000 1.201 110 R HN 0.002 nan 8.270 nan 0.000 0.457 111 P HA 0.013 nan 4.420 nan 0.000 0.266 111 P C -0.643 176.591 177.300 -0.109 0.000 1.195 111 P CA -0.125 62.909 63.100 -0.109 0.000 0.768 111 P CB 0.382 32.020 31.700 -0.104 0.000 0.838 112 I N -1.249 119.249 120.570 -0.121 0.000 2.947 112 I HA 0.594 4.763 4.170 -0.000 0.000 0.314 112 I C -0.220 175.770 176.117 -0.212 0.000 1.028 112 I CA -0.451 60.785 61.300 -0.105 0.000 1.077 112 I CB 0.929 38.915 38.000 -0.024 0.000 1.274 112 I HN 0.038 nan 8.210 nan 0.000 0.485 113 T N 3.851 118.326 114.554 -0.133 0.000 2.767 113 T HA 0.491 4.841 4.350 -0.000 0.000 0.288 113 T C -0.374 174.313 174.700 -0.022 0.000 0.963 113 T CA 0.039 62.046 62.100 -0.155 0.000 1.019 113 T CB 0.007 68.841 68.868 -0.057 0.000 0.923 113 T HN 0.246 nan 8.240 nan 0.000 0.468 114 F N 2.875 122.850 119.950 0.042 0.000 2.471 114 F HA 0.433 4.960 4.527 -0.000 0.000 0.353 114 F C 1.364 177.187 175.800 0.037 0.000 1.113 114 F CA -0.830 57.198 58.000 0.047 0.000 1.262 114 F CB 0.240 39.268 39.000 0.047 0.000 1.146 114 F HN 0.621 nan 8.300 nan 0.000 0.578 115 S N 2.422 118.271 115.700 0.249 0.000 2.851 115 S HA 0.560 5.029 4.470 -0.000 0.000 0.313 115 S C 0.732 175.349 174.600 0.029 0.000 1.163 115 S CA -1.076 57.204 58.200 0.133 0.000 0.850 115 S CB 1.756 65.051 63.200 0.159 0.000 1.245 115 S HN 0.529 nan 8.310 nan 0.000 0.558 116 R N -0.822 119.619 120.500 -0.099 0.000 2.193 116 R HA 0.010 4.350 4.340 -0.000 0.000 0.229 116 R C 0.775 176.799 176.300 -0.461 0.000 1.110 116 R CA 1.578 57.469 56.100 -0.348 0.000 0.988 116 R CB -0.416 29.543 30.300 -0.568 0.000 0.871 116 R HN 0.667 nan 8.270 nan 0.000 0.458 117 Y N -0.811 119.470 120.300 -0.032 0.000 2.449 117 Y HA 0.314 4.864 4.550 -0.000 0.000 0.254 117 Y C 0.444 176.331 175.900 -0.021 0.000 1.140 117 Y CA -0.090 57.980 58.100 -0.049 0.000 1.272 117 Y CB 0.827 39.271 38.460 -0.027 0.000 1.114 117 Y HN -0.143 nan 8.280 nan 0.000 0.525 118 I N 0.978 121.629 120.570 0.135 0.000 2.468 118 I HA 0.469 4.639 4.170 -0.000 0.000 0.284 118 I C -0.870 175.306 176.117 0.097 0.000 1.038 118 I CA -0.586 60.807 61.300 0.155 0.000 1.083 118 I CB 1.784 39.923 38.000 0.230 0.000 1.223 118 I HN -0.112 nan 8.210 nan 0.000 0.443 119 R N 6.526 127.028 120.500 0.004 0.000 2.579 119 R HA 0.387 4.727 4.340 -0.000 0.000 0.260 119 R C -2.902 173.396 176.300 -0.003 0.000 1.103 119 R CA -1.240 54.729 56.100 -0.218 0.000 0.942 119 R CB 2.962 33.183 30.300 -0.132 0.000 1.251 119 R HN 0.242 nan 8.270 nan 0.000 0.450 120 P HA 0.189 nan 4.420 nan 0.000 0.276 120 P C -0.704 176.624 177.300 0.047 0.000 1.244 120 P CA -0.359 62.765 63.100 0.040 0.000 0.801 120 P CB 1.200 32.885 31.700 -0.025 0.000 1.006 121 I N 0.687 121.202 120.570 -0.092 0.000 2.664 121 I HA 0.189 4.359 4.170 -0.000 0.000 0.308 121 I C 0.021 176.001 176.117 -0.228 0.000 0.984 121 I CA -0.570 60.454 61.300 -0.459 0.000 1.213 121 I CB 1.359 38.779 38.000 -0.966 0.000 1.379 121 I HN 0.296 nan 8.210 nan 0.000 0.501 122 S N 6.820 122.379 115.700 -0.234 0.000 2.545 122 S HA 0.453 4.923 4.470 -0.000 0.000 0.275 122 S C -0.331 174.287 174.600 0.030 0.000 1.299 122 S CA -0.726 57.421 58.200 -0.089 0.000 1.048 122 S CB 0.824 63.940 63.200 -0.140 0.000 0.938 122 S HN 0.414 nan 8.310 nan 0.000 0.496 123 L N 3.017 124.291 121.223 0.084 0.000 2.375 123 L HA 0.412 4.751 4.340 -0.000 0.000 0.271 123 L C -2.234 174.767 176.870 0.218 0.000 1.107 123 L CA -2.032 52.888 54.840 0.133 0.000 0.806 123 L CB -0.068 42.041 42.059 0.083 0.000 1.146 123 L HN 0.372 nan 8.230 nan 0.000 0.447 124 P HA 0.229 nan 4.420 nan 0.000 0.279 124 P C -0.600 176.733 177.300 0.057 0.000 1.239 124 P CA -0.436 62.732 63.100 0.114 0.000 0.789 124 P CB 1.002 32.813 31.700 0.186 0.000 0.933 125 A N 2.703 125.518 122.820 -0.008 0.000 2.429 125 A HA 0.364 4.684 4.320 -0.000 0.000 0.242 125 A C 1.715 179.294 177.584 -0.009 0.000 1.088 125 A CA 0.436 52.468 52.037 -0.008 0.000 0.784 125 A CB -0.500 18.479 19.000 -0.035 0.000 1.038 125 A HN 0.590 nan 8.150 nan 0.000 0.501 126 A N -0.321 122.499 122.820 -0.001 0.000 1.978 126 A HA -0.088 4.232 4.320 -0.000 0.000 0.220 126 A C 1.391 178.960 177.584 -0.026 0.000 1.170 126 A CA 1.459 53.495 52.037 -0.003 0.000 0.636 126 A CB -0.228 18.771 19.000 -0.001 0.000 0.810 126 A HN 0.681 nan 8.150 nan 0.000 0.448 127 Q N -0.200 119.573 119.800 -0.045 0.000 2.526 127 Q HA 0.500 4.840 4.340 -0.000 0.000 0.353 127 Q C -0.552 175.384 176.000 -0.107 0.000 0.977 127 Q CA 0.220 55.984 55.803 -0.063 0.000 1.027 127 Q CB 0.037 28.741 28.738 -0.058 0.000 1.272 127 Q HN 0.503 nan 8.270 nan 0.000 0.420 128 A N 0.707 123.454 122.820 -0.122 0.000 2.318 128 A HA 0.637 4.956 4.320 -0.000 0.000 0.317 128 A C -0.369 177.068 177.584 -0.244 0.000 1.159 128 A CA -0.511 51.376 52.037 -0.249 0.000 0.799 128 A CB 1.427 20.239 19.000 -0.314 0.000 1.194 128 A HN 0.131 nan 8.150 nan 0.000 0.479 129 S N 2.122 117.615 115.700 -0.345 0.000 2.502 129 S HA 0.799 5.269 4.470 -0.000 0.000 0.304 129 S C -1.178 173.198 174.600 -0.373 0.000 1.097 129 S CA -0.439 57.635 58.200 -0.210 0.000 1.045 129 S CB 0.311 63.443 63.200 -0.112 0.000 1.019 129 S HN 0.430 nan 8.310 nan 0.000 0.481 130 F N 4.641 124.539 119.950 -0.087 0.000 2.427 130 F HA 0.475 5.002 4.527 -0.001 0.000 0.346 130 F C -1.535 174.225 175.800 -0.068 0.000 1.120 130 F CA -1.915 56.034 58.000 -0.085 0.000 1.033 130 F CB 1.179 40.129 39.000 -0.084 0.000 1.126 130 F HN 0.440 nan 8.300 nan 0.000 0.462 131 P HA -0.015 nan 4.420 nan 0.000 0.267 131 P C -0.662 176.657 177.300 0.031 0.000 1.200 131 P CA -0.189 62.931 63.100 0.032 0.000 0.772 131 P CB 0.631 32.337 31.700 0.011 0.000 0.855 132 N N 0.549 119.251 118.700 0.005 0.000 2.453 132 N HA 0.162 4.901 4.740 -0.000 0.000 0.253 132 N C 1.598 177.083 175.510 -0.041 0.000 1.252 132 N CA 1.040 54.078 53.050 -0.019 0.000 0.917 132 N CB 0.107 38.583 38.487 -0.019 0.000 1.117 132 N HN 0.788 nan 8.380 nan 0.000 0.442 133 G N -0.362 108.386 108.800 -0.087 0.000 2.212 133 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.266 133 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.266 133 G C 0.149 174.930 174.900 -0.198 0.000 0.978 133 G CA 0.358 45.369 45.100 -0.148 0.000 0.632 133 G HN 0.552 nan 8.290 nan 0.000 0.537 134 L N 2.765 123.929 121.223 -0.099 0.000 2.540 134 L HA 0.326 4.666 4.340 -0.000 0.000 0.276 134 L C 0.569 177.368 176.870 -0.118 0.000 1.212 134 L CA -0.328 54.487 54.840 -0.042 0.000 0.893 134 L CB 0.028 42.103 42.059 0.026 0.000 1.138 134 L HN 0.312 nan 8.230 nan 0.000 0.491 135 H N 5.080 124.154 119.070 0.005 0.000 2.668 135 H HA 0.298 4.854 4.556 -0.000 0.000 0.303 135 H C -0.420 174.923 175.328 0.026 0.000 1.074 135 H CA -0.440 55.615 56.048 0.012 0.000 1.406 135 H CB 0.799 30.580 29.762 0.032 0.000 1.442 135 H HN 0.708 nan 8.280 nan 0.000 0.482 136 c N 2.020 120.673 118.600 0.089 0.000 2.913 136 c HA 0.428 4.997 4.570 -0.000 0.000 0.322 136 c C 0.408 174.553 174.090 0.091 0.000 1.292 136 c CA -0.619 55.760 56.329 0.085 0.000 1.649 136 c CB 2.043 44.508 42.510 -0.076 0.000 2.139 136 c HN 0.735 nan 8.230 nan 0.000 0.475 137 T N 1.154 115.772 114.554 0.107 0.000 2.792 137 T HA 0.509 4.859 4.350 -0.000 0.000 0.280 137 T C -0.630 173.938 174.700 -0.220 0.000 0.990 137 T CA -0.181 61.890 62.100 -0.048 0.000 0.960 137 T CB 1.428 70.239 68.868 -0.096 0.000 0.939 137 T HN 0.567 nan 8.240 nan 0.000 0.439 138 V N 4.260 124.048 119.914 -0.210 0.000 2.612 138 V HA 0.876 4.995 4.120 -0.000 0.000 0.301 138 V C -0.370 175.536 176.094 -0.314 0.000 1.046 138 V CA -0.271 61.907 62.300 -0.202 0.000 0.946 138 V CB 1.775 33.584 31.823 -0.023 0.000 1.003 138 V HN 1.099 nan 8.190 nan 0.000 0.459 139 T N 2.501 116.848 114.554 -0.345 0.000 2.971 139 T HA 0.882 5.231 4.350 -0.000 0.000 0.304 139 T C -0.349 174.122 174.700 -0.383 0.000 1.038 139 T CA -0.032 61.784 62.100 -0.473 0.000 1.007 139 T CB 1.276 69.665 68.868 -0.798 0.000 1.055 139 T HN 1.394 nan 8.240 nan 0.000 0.451 140 G N 0.736 109.283 108.800 -0.421 0.000 2.600 140 G HA2 0.518 4.478 3.960 -0.000 0.000 0.293 140 G HA3 0.518 4.478 3.960 -0.000 0.000 0.293 140 G C -1.144 173.482 174.900 -0.456 0.000 1.408 140 G CA -0.892 43.978 45.100 -0.383 0.000 0.782 140 G HN 0.649 nan 8.290 nan 0.000 0.482 141 W N 1.260 122.539 121.300 -0.035 0.000 2.862 141 W HA 0.378 5.038 4.660 0.000 0.000 0.426 141 W C 0.974 177.476 176.519 -0.029 0.000 0.950 141 W CA -0.447 56.843 57.345 -0.092 0.000 2.150 141 W CB 0.709 29.996 29.460 -0.289 0.000 1.161 141 W HN 0.757 nan 8.180 nan 0.000 0.696 142 G N -0.366 108.522 108.800 0.146 0.000 2.653 142 G HA2 -0.012 3.947 3.960 -0.000 0.000 0.265 142 G HA3 -0.012 3.947 3.960 -0.000 0.000 0.265 142 G C -0.522 174.441 174.900 0.106 0.000 1.237 142 G CA -0.540 44.608 45.100 0.078 0.000 0.946 142 G HN 0.314 nan 8.290 nan 0.000 0.522 143 H N 2.211 121.338 119.070 0.094 0.000 3.440 143 H HA 0.064 4.619 4.556 -0.000 0.000 0.232 143 H C -1.287 174.072 175.328 0.051 0.000 1.130 143 H CA -1.144 54.945 56.048 0.069 0.000 1.459 143 H CB -0.157 29.640 29.762 0.058 0.000 1.607 143 H HN 0.302 nan 8.280 nan 0.000 0.515 154 P HA 0.033 nan 4.420 nan 0.000 0.276 154 P C -0.199 177.207 177.300 0.176 0.000 1.235 154 P CA -0.720 62.400 63.100 0.033 0.000 0.772 154 P CB 0.499 32.213 31.700 0.023 0.000 0.871 155 L N 3.796 125.163 121.223 0.239 0.000 2.653 155 L HA -0.078 4.261 4.340 -0.000 0.000 0.288 155 L C 0.193 176.951 176.870 -0.187 0.000 1.243 155 L CA 1.313 55.941 54.840 -0.353 0.000 0.906 155 L CB -0.399 41.506 42.059 -0.256 0.000 1.154 155 L HN 0.353 nan 8.230 nan 0.000 0.498 156 Q N 4.909 124.514 119.800 -0.324 0.000 2.266 156 Q HA 0.428 4.767 4.340 -0.000 0.000 0.261 156 Q C -0.861 175.010 176.000 -0.215 0.000 0.985 156 Q CA -0.507 55.199 55.803 -0.162 0.000 0.873 156 Q CB 2.065 30.738 28.738 -0.108 0.000 1.306 156 Q HN 0.781 nan 8.270 nan 0.000 0.447 157 Q N 0.761 120.489 119.800 -0.120 0.000 2.528 157 Q HA 0.837 5.177 4.340 -0.000 0.000 0.289 157 Q C -1.479 174.477 176.000 -0.074 0.000 1.091 157 Q CA -1.131 54.572 55.803 -0.167 0.000 0.797 157 Q CB 2.174 30.866 28.738 -0.076 0.000 1.466 157 Q HN 0.356 nan 8.270 nan 0.000 0.436 158 L N 0.205 121.380 121.223 -0.080 0.000 2.751 158 L HA 0.344 4.684 4.340 -0.000 0.000 0.261 158 L C -1.751 175.124 176.870 0.008 0.000 0.927 158 L CA 0.038 54.868 54.840 -0.016 0.000 0.968 158 L CB 2.417 44.464 42.059 -0.020 0.000 1.432 158 L HN 0.819 nan 8.230 nan 0.000 0.439 159 E N 3.857 124.096 120.200 0.065 0.000 2.259 159 E HA 0.588 4.937 4.350 -0.000 0.000 0.281 159 E C -0.788 175.883 176.600 0.119 0.000 1.037 159 E CA -0.400 56.070 56.400 0.116 0.000 0.854 159 E CB 1.642 31.435 29.700 0.154 0.000 1.051 159 E HN 0.493 nan 8.360 nan 0.000 0.409 160 V N 1.051 121.013 119.914 0.080 0.000 2.686 160 V HA 0.535 4.655 4.120 -0.000 0.000 0.306 160 V C -2.822 173.229 176.094 -0.072 0.000 1.065 160 V CA -3.098 59.215 62.300 0.022 0.000 0.894 160 V CB 1.704 33.518 31.823 -0.015 0.000 1.004 160 V HN 0.424 nan 8.190 nan 0.000 0.424 161 P HA 0.437 nan 4.420 nan 0.000 0.279 161 P C -0.396 176.781 177.300 -0.204 0.000 1.239 161 P CA -0.275 62.613 63.100 -0.354 0.000 0.789 161 P CB 0.723 32.159 31.700 -0.439 0.000 0.933 162 L N 3.575 124.685 121.223 -0.190 0.000 2.416 162 L HA 0.302 4.642 4.340 -0.000 0.000 0.272 162 L C 0.456 177.268 176.870 -0.096 0.000 1.161 162 L CA 0.121 54.878 54.840 -0.138 0.000 0.845 162 L CB -0.097 41.891 42.059 -0.119 0.000 1.119 162 L HN 0.228 nan 8.230 nan 0.000 0.464 163 I N 1.840 122.369 120.570 -0.068 0.000 2.436 163 I HA 0.194 4.364 4.170 -0.000 0.000 0.289 163 I C 0.409 176.511 176.117 -0.025 0.000 1.010 163 I CA -0.539 60.734 61.300 -0.044 0.000 1.098 163 I CB 2.047 40.025 38.000 -0.037 0.000 1.266 163 I HN 0.706 nan 8.210 nan 0.000 0.434 164 S N 5.554 121.244 115.700 -0.015 0.000 2.549 164 S HA -0.024 4.446 4.470 -0.000 0.000 0.278 164 S C 1.250 175.852 174.600 0.004 0.000 1.344 164 S CA -0.142 58.057 58.200 -0.002 0.000 1.025 164 S CB 0.567 63.767 63.200 -0.000 0.000 0.851 164 S HN 0.870 nan 8.310 nan 0.000 0.530 165 R N 0.620 121.128 120.500 0.014 0.000 2.236 165 R HA 0.026 4.366 4.340 -0.000 0.000 0.208 165 R C 1.147 177.462 176.300 0.026 0.000 1.036 165 R CA 1.148 57.263 56.100 0.024 0.000 1.001 165 R CB -0.413 29.909 30.300 0.037 0.000 0.896 165 R HN 0.678 nan 8.270 nan 0.000 0.464 166 E N 0.961 121.172 120.200 0.018 0.000 2.072 166 E HA -0.052 4.298 4.350 -0.000 0.000 0.190 166 E C 1.773 178.382 176.600 0.015 0.000 0.982 166 E CA 1.728 58.138 56.400 0.017 0.000 0.803 166 E CB -0.340 29.366 29.700 0.011 0.000 0.755 166 E HN 0.186 nan 8.360 nan 0.000 0.453 167 T N -0.209 114.350 114.554 0.010 0.000 2.904 167 T HA -0.129 4.221 4.350 -0.000 0.000 0.267 167 T C 1.883 176.589 174.700 0.009 0.000 1.059 167 T CA 0.995 63.099 62.100 0.007 0.000 1.137 167 T CB -0.438 68.430 68.868 -0.000 0.000 0.879 167 T HN 0.311 nan 8.240 nan 0.000 0.467 168 c N 1.653 120.259 118.600 0.009 0.000 2.435 168 c HA 0.000 4.570 4.570 -0.000 0.000 0.279 168 c C 2.458 176.565 174.090 0.028 0.000 1.321 168 c CA 0.651 56.985 56.329 0.008 0.000 1.752 168 c CB -1.544 40.964 42.510 -0.003 0.000 1.959 168 c HN 0.607 nan 8.230 nan 0.000 0.500 169 N N 0.116 118.839 118.700 0.038 0.000 2.270 169 N HA -0.087 4.653 4.740 -0.000 0.000 0.181 169 N C 1.872 177.405 175.510 0.038 0.000 1.016 169 N CA 1.397 54.478 53.050 0.051 0.000 0.870 169 N CB -0.004 38.514 38.487 0.051 0.000 0.979 169 N HN 0.435 nan 8.380 nan 0.000 0.431 170 S N 1.089 116.805 115.700 0.027 0.000 2.359 170 S HA -0.101 4.368 4.470 -0.000 0.000 0.224 170 S C 1.944 176.557 174.600 0.022 0.000 1.035 170 S CA 0.931 59.143 58.200 0.021 0.000 1.018 170 S CB -0.375 62.834 63.200 0.015 0.000 0.876 170 S HN 0.230 nan 8.310 nan 0.000 0.448 171 L N 0.968 122.204 121.223 0.021 0.000 2.012 171 L HA -0.130 4.210 4.340 -0.000 0.000 0.210 171 L C 1.538 178.427 176.870 0.030 0.000 1.073 171 L CA 0.976 55.828 54.840 0.020 0.000 0.748 171 L CB -0.442 41.625 42.059 0.013 0.000 0.891 171 L HN 0.313 nan 8.230 nan 0.000 0.431 179 D N 1.080 121.511 120.400 0.051 0.000 2.325 179 D HA 0.073 4.712 4.640 -0.000 0.000 0.234 179 D C 0.575 176.969 176.300 0.157 0.000 1.122 179 D CA 0.191 54.238 54.000 0.078 0.000 0.850 179 D CB 0.166 41.043 40.800 0.129 0.000 0.921 179 D HN 0.167 nan 8.370 nan 0.000 0.513 180 M N -0.240 119.436 119.600 0.128 0.000 2.727 180 M HA 0.530 5.009 4.480 -0.000 0.000 0.300 180 M C -1.067 175.286 176.300 0.088 0.000 1.246 180 M CA -1.228 54.153 55.300 0.135 0.000 0.835 180 M CB 3.407 36.112 32.600 0.176 0.000 1.755 180 M HN -0.181 nan 8.290 nan 0.000 0.473 181 V N -0.155 119.803 119.914 0.073 0.000 3.120 181 V HA 0.588 4.708 4.120 -0.000 0.000 0.303 181 V C -1.785 174.334 176.094 0.042 0.000 1.238 181 V CA -0.504 61.820 62.300 0.039 0.000 1.008 181 V CB 2.331 34.160 31.823 0.010 0.000 1.064 181 V HN 1.043 nan 8.190 nan 0.000 0.434 182 c N 3.884 122.489 118.600 0.008 0.000 2.391 182 c HA 0.960 5.530 4.570 -0.000 0.000 0.339 182 c C 0.342 174.433 174.090 0.003 0.000 1.205 182 c CA -0.001 56.334 56.329 0.011 0.000 1.937 182 c CB 0.859 43.343 42.510 -0.044 0.000 2.341 182 c HN 1.211 nan 8.230 nan 0.000 0.516 183 A N 2.473 125.331 122.820 0.063 0.000 2.679 183 A HA 0.677 4.996 4.320 -0.000 0.000 0.288 183 A C 0.282 177.889 177.584 0.037 0.000 1.160 183 A CA 0.399 52.420 52.037 -0.027 0.000 0.763 183 A CB -0.066 18.803 19.000 -0.218 0.000 1.270 183 A HN 1.803 nan 8.150 nan 0.000 0.417 189 D N 0.526 120.942 120.400 0.026 0.000 2.993 189 D HA 0.387 5.027 4.640 -0.000 0.000 0.284 189 D C -1.704 174.608 176.300 0.019 0.000 1.172 189 D CA -0.326 53.688 54.000 0.023 0.000 0.729 189 D CB 1.451 42.255 40.800 0.006 0.000 1.270 189 D HN 0.497 nan 8.370 nan 0.000 0.436 190 A N 0.246 123.069 122.820 0.005 0.000 2.293 190 A HA 0.712 5.032 4.320 -0.000 0.000 0.302 190 A C 0.058 177.634 177.584 -0.013 0.000 1.119 190 A CA -0.292 51.740 52.037 -0.008 0.000 0.823 190 A CB 0.951 19.936 19.000 -0.026 0.000 1.097 190 A HN 0.603 nan 8.150 nan 0.000 0.491 191 c N -0.522 118.082 118.600 0.006 0.000 3.205 191 c HA 0.600 5.169 4.570 -0.000 0.000 0.372 191 c C -0.077 174.005 174.090 -0.013 0.000 1.892 191 c CA -0.394 55.949 56.329 0.023 0.000 1.516 191 c CB 1.261 43.821 42.510 0.083 0.000 2.371 191 c HN 0.984 nan 8.230 nan 0.000 0.468 192 Q N 0.282 120.054 119.800 -0.046 0.000 2.263 192 Q HA 0.405 4.745 4.340 -0.000 0.000 0.289 192 Q C 0.834 176.702 176.000 -0.221 0.000 1.061 192 Q CA 1.984 57.701 55.803 -0.143 0.000 0.927 192 Q CB 0.264 28.898 28.738 -0.172 0.000 1.154 192 Q HN 1.233 nan 8.270 nan 0.000 0.378 193 G N 2.771 111.534 108.800 -0.061 0.000 2.195 193 G HA2 -0.197 3.762 3.960 -0.000 0.000 0.224 193 G HA3 -0.197 3.762 3.960 -0.000 0.000 0.224 193 G C 0.298 175.300 174.900 0.170 0.000 0.990 193 G CA 0.112 45.245 45.100 0.054 0.000 0.639 193 G HN 0.642 nan 8.290 nan 0.000 0.514 194 D N 0.797 121.250 120.400 0.088 0.000 2.360 194 D HA 0.238 4.878 4.640 -0.000 0.000 0.210 194 D C 1.241 177.580 176.300 0.066 0.000 1.047 194 D CA 0.447 54.499 54.000 0.087 0.000 0.854 194 D CB 0.345 41.161 40.800 0.027 0.000 0.936 194 D HN 0.303 nan 8.370 nan 0.000 0.514 195 S N -0.395 115.343 115.700 0.064 0.000 2.558 195 S HA 0.294 4.764 4.470 -0.000 0.000 0.291 195 S C 1.551 176.157 174.600 0.011 0.000 1.306 195 S CA 0.962 59.199 58.200 0.060 0.000 1.056 195 S CB 0.836 64.133 63.200 0.163 0.000 0.836 195 S HN 0.490 nan 8.310 nan 0.000 0.504 196 G N 2.264 111.057 108.800 -0.012 0.000 2.225 196 G HA2 -0.193 3.766 3.960 -0.000 0.000 0.254 196 G HA3 -0.193 3.766 3.960 -0.000 0.000 0.254 196 G C 0.435 175.366 174.900 0.052 0.000 0.988 196 G CA -0.042 45.052 45.100 -0.009 0.000 0.625 196 G HN 1.136 nan 8.290 nan 0.000 0.527 197 G N 0.650 109.490 108.800 0.067 0.000 2.594 197 G HA2 0.536 4.496 3.960 -0.000 0.000 0.243 197 G HA3 0.536 4.496 3.960 -0.000 0.000 0.243 197 G C -2.109 172.839 174.900 0.080 0.000 1.229 197 G CA -0.231 44.911 45.100 0.070 0.000 0.843 197 G HN 0.315 nan 8.290 nan 0.000 0.578 198 P HA 0.251 nan 4.420 nan 0.000 0.284 198 P C -0.648 176.643 177.300 -0.015 0.000 1.253 198 P CA -0.708 62.420 63.100 0.047 0.000 0.800 198 P CB 1.468 33.235 31.700 0.112 0.000 0.961 199 L N 3.005 124.188 121.223 -0.066 0.000 2.272 199 L HA 0.337 4.676 4.340 -0.000 0.000 0.284 199 L C -0.477 176.308 176.870 -0.142 0.000 1.045 199 L CA 0.152 54.861 54.840 -0.219 0.000 0.842 199 L CB -0.067 41.681 42.059 -0.518 0.000 1.224 199 L HN 0.217 nan 8.230 nan 0.000 0.430 200 S N 3.842 119.523 115.700 -0.031 0.000 2.438 200 S HA 0.467 4.936 4.470 -0.000 0.000 0.293 200 S C -0.509 174.293 174.600 0.337 0.000 1.141 200 S CA -0.594 57.717 58.200 0.184 0.000 1.080 200 S CB 0.531 63.945 63.200 0.356 0.000 0.978 200 S HN 0.650 nan 8.310 nan 0.000 0.479 201 c N 5.179 123.902 118.600 0.204 0.000 2.322 201 c HA 0.538 5.107 4.570 -0.000 0.000 0.324 201 c C -2.519 171.586 174.090 0.025 0.000 1.284 201 c CA -1.821 54.563 56.329 0.092 0.000 1.606 201 c CB 0.735 43.160 42.510 -0.142 0.000 2.251 201 c HN 0.568 nan 8.230 nan 0.000 0.502 202 P HA 0.279 nan 4.420 nan 0.000 0.282 202 P C -0.758 176.426 177.300 -0.193 0.000 1.274 202 P CA 0.061 62.734 63.100 -0.711 0.000 0.770 202 P CB 0.601 31.718 31.700 -0.971 0.000 0.867 203 V N 4.655 124.548 119.914 -0.034 0.000 2.340 203 V HA 0.186 4.306 4.120 -0.000 0.000 0.277 203 V C 0.249 176.356 176.094 0.021 0.000 1.017 203 V CA -0.470 61.874 62.300 0.074 0.000 0.820 203 V CB -0.016 31.929 31.823 0.202 0.000 1.028 203 V HN 0.683 nan 8.190 nan 0.000 0.436 204 E N 2.862 123.031 120.200 -0.051 0.000 2.305 204 E HA -0.178 4.171 4.350 -0.000 0.000 0.242 204 E C 0.954 177.507 176.600 -0.079 0.000 1.143 204 E CA 0.420 56.791 56.400 -0.049 0.000 0.716 204 E CB -1.359 28.334 29.700 -0.013 0.000 1.255 204 E HN 1.484 nan 8.360 nan 0.000 0.391 205 G N 0.219 108.935 108.800 -0.140 0.000 2.198 205 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.257 205 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.257 205 G C -0.070 174.734 174.900 -0.161 0.000 1.042 205 G CA 0.499 45.520 45.100 -0.133 0.000 0.791 205 G HN 0.475 nan 8.290 nan 0.000 0.502 206 L N -1.277 119.759 121.223 -0.312 0.000 2.543 206 L HA 0.655 4.995 4.340 -0.000 0.000 0.265 206 L C -1.054 175.531 176.870 -0.476 0.000 0.945 206 L CA -1.327 53.337 54.840 -0.293 0.000 0.869 206 L CB 1.056 42.973 42.059 -0.237 0.000 1.294 206 L HN 0.112 nan 8.230 nan 0.000 0.405 207 W N 3.999 125.138 121.300 -0.269 0.000 2.335 207 W HA 0.510 5.170 4.660 -0.000 0.000 0.307 207 W C -0.821 175.401 176.519 -0.494 0.000 1.117 207 W CA -0.091 57.101 57.345 -0.255 0.000 1.228 207 W CB 0.801 30.160 29.460 -0.168 0.000 1.240 207 W HN 0.271 nan 8.180 nan 0.000 0.468 208 Y N 2.814 123.167 120.300 0.089 0.000 2.446 208 Y HA 0.415 4.965 4.550 -0.001 0.000 0.338 208 Y C -0.045 175.825 175.900 -0.050 0.000 1.055 208 Y CA -1.385 56.737 58.100 0.037 0.000 1.101 208 Y CB 1.276 39.861 38.460 0.208 0.000 1.221 208 Y HN 0.124 nan 8.280 nan 0.000 0.460 209 L N 2.650 123.914 121.223 0.068 0.000 2.334 209 L HA 0.276 4.616 4.340 -0.000 0.000 0.286 209 L C 0.767 177.623 176.870 -0.024 0.000 1.108 209 L CA 0.756 55.576 54.840 -0.033 0.000 0.875 209 L CB -0.190 41.840 42.059 -0.048 0.000 1.246 209 L HN 0.798 nan 8.230 nan 0.000 0.439 210 T N 2.524 116.976 114.554 -0.171 0.000 2.851 210 T HA 0.260 4.610 4.350 -0.000 0.000 0.262 210 T C 0.645 175.236 174.700 -0.180 0.000 1.043 210 T CA 0.910 62.793 62.100 -0.361 0.000 1.140 210 T CB 0.027 68.412 68.868 -0.805 0.000 0.872 210 T HN 0.693 nan 8.240 nan 0.000 0.446 211 G N -0.123 108.596 108.800 -0.136 0.000 2.690 211 G HA2 0.613 4.573 3.960 -0.000 0.000 0.291 211 G HA3 0.613 4.573 3.960 -0.000 0.000 0.291 211 G C -1.878 173.072 174.900 0.083 0.000 1.403 211 G CA -0.746 44.348 45.100 -0.009 0.000 0.864 211 G HN 0.132 nan 8.290 nan 0.000 0.480 212 I N 0.879 121.542 120.570 0.154 0.000 2.362 212 I HA 0.264 4.434 4.170 -0.000 0.000 0.289 212 I C 0.488 176.712 176.117 0.179 0.000 0.994 212 I CA -0.566 60.817 61.300 0.139 0.000 1.158 212 I CB 1.915 39.947 38.000 0.052 0.000 1.315 212 I HN 0.233 nan 8.210 nan 0.000 0.451 213 V N 5.635 125.660 119.914 0.185 0.000 2.625 213 V HA -0.051 4.068 4.120 -0.000 0.000 0.305 213 V C 0.880 176.915 176.094 -0.097 0.000 1.055 213 V CA 0.894 63.131 62.300 -0.105 0.000 1.209 213 V CB 0.357 32.157 31.823 -0.039 0.000 0.877 213 V HN 0.985 nan 8.190 nan 0.000 0.489 214 S N 4.259 119.826 115.700 -0.222 0.000 3.597 214 S HA 0.416 4.886 4.470 -0.000 0.000 0.206 214 S C -0.168 174.512 174.600 0.133 0.000 0.948 214 S CA 0.061 58.308 58.200 0.078 0.000 0.863 214 S CB 0.588 63.864 63.200 0.125 0.000 1.015 214 S HN 0.899 nan 8.310 nan 0.000 0.616 215 W N 0.214 121.420 121.300 -0.157 0.000 2.961 215 W HA 0.680 5.340 4.660 -0.000 0.000 0.368 215 W C -0.553 175.879 176.519 -0.145 0.000 1.213 215 W CA -0.547 56.709 57.345 -0.148 0.000 1.173 215 W CB 0.413 29.793 29.460 -0.133 0.000 1.487 215 W HN 0.638 nan 8.180 nan 0.000 0.585 216 G N -0.033 108.878 108.800 0.184 0.000 2.387 216 G HA2 0.115 4.075 3.960 -0.000 0.000 0.294 216 G HA3 0.115 4.075 3.960 -0.000 0.000 0.294 216 G C -0.656 174.370 174.900 0.210 0.000 1.509 216 G CA -0.163 44.941 45.100 0.007 0.000 0.806 216 G HN 0.472 nan 8.290 nan 0.000 0.546 217 D N -0.326 120.170 120.400 0.161 0.000 2.077 217 D HA 0.067 4.707 4.640 -0.000 0.000 0.193 217 D C 1.768 178.121 176.300 0.088 0.000 0.989 217 D CA 2.221 56.306 54.000 0.143 0.000 0.831 217 D CB 0.269 41.134 40.800 0.108 0.000 0.979 217 D HN 0.643 nan 8.370 nan 0.000 0.449 218 A N -1.147 121.707 122.820 0.058 0.000 3.044 218 A HA 0.528 4.848 4.320 -0.000 0.000 0.200 218 A C -0.486 177.121 177.584 0.038 0.000 1.557 218 A CA 0.489 52.555 52.037 0.049 0.000 1.647 218 A CB 0.736 19.761 19.000 0.041 0.000 1.580 218 A HN 0.591 nan 8.150 nan 0.000 0.503 219 c N -3.280 115.340 118.600 0.033 0.000 3.096 219 c HA 0.643 5.212 4.570 -0.000 0.000 0.391 219 c C 0.598 174.705 174.090 0.027 0.000 1.085 219 c CA -0.466 55.879 56.329 0.026 0.000 1.289 219 c CB 0.204 42.737 42.510 0.038 0.000 1.685 219 c HN 2.723 nan 8.230 nan 0.000 0.515 220 G N 1.343 110.155 108.800 0.019 0.000 2.144 220 G HA2 0.332 4.292 3.960 -0.000 0.000 0.218 220 G HA3 0.332 4.292 3.960 -0.000 0.000 0.218 220 G C 0.262 175.174 174.900 0.019 0.000 0.988 220 G CA 0.128 45.240 45.100 0.021 0.000 0.659 220 G HN 2.364 nan 8.290 nan 0.000 0.522 221 A N 0.125 122.956 122.820 0.018 0.000 2.388 221 A HA 0.727 5.047 4.320 -0.000 0.000 0.257 221 A C 0.774 178.367 177.584 0.016 0.000 1.095 221 A CA 0.262 52.310 52.037 0.019 0.000 0.791 221 A CB 0.367 19.381 19.000 0.024 0.000 1.029 221 A HN 0.740 nan 8.150 nan 0.000 0.489 222 R N 1.989 122.499 120.500 0.017 0.000 2.491 222 R HA 0.108 4.447 4.340 -0.000 0.000 0.283 222 R C -0.222 176.087 176.300 0.015 0.000 1.072 222 R CA 0.180 56.289 56.100 0.015 0.000 1.048 222 R CB 0.048 30.356 30.300 0.015 0.000 0.983 222 R HN 0.870 nan 8.270 nan 0.000 0.450 223 N N 2.315 121.023 118.700 0.012 0.000 2.741 223 N HA -0.179 4.561 4.740 -0.000 0.000 0.251 223 N C -1.082 174.436 175.510 0.015 0.000 1.112 223 N CA 0.968 54.026 53.050 0.013 0.000 0.750 223 N CB -0.506 37.992 38.487 0.017 0.000 1.119 223 N HN 0.658 nan 8.380 nan 0.000 0.561 224 R N -0.778 119.727 120.500 0.008 0.000 2.638 224 R HA 0.251 4.591 4.340 -0.000 0.000 0.261 224 R C -2.529 173.754 176.300 -0.028 0.000 1.515 224 R CA -1.018 55.084 56.100 0.004 0.000 1.623 224 R CB 1.083 31.398 30.300 0.025 0.000 1.347 224 R HN 0.153 nan 8.270 nan 0.000 0.705 225 P HA 0.037 nan 4.420 nan 0.000 0.270 225 P C 0.533 177.755 177.300 -0.130 0.000 1.223 225 P CA 0.064 63.133 63.100 -0.053 0.000 0.785 225 P CB 0.887 32.565 31.700 -0.037 0.000 0.923 226 G N 0.645 109.371 108.800 -0.124 0.000 2.544 226 G HA2 0.393 4.353 3.960 -0.000 0.000 0.242 226 G HA3 0.393 4.353 3.960 -0.000 0.000 0.242 226 G C -0.482 174.174 174.900 -0.405 0.000 1.247 226 G CA -0.390 44.529 45.100 -0.302 0.000 0.840 226 G HN 0.358 nan 8.290 nan 0.000 0.578 227 V N 1.391 120.816 119.914 -0.816 0.000 2.513 227 V HA 0.475 4.595 4.120 -0.000 0.000 0.299 227 V C -0.904 174.750 176.094 -0.733 0.000 1.035 227 V CA -0.705 61.125 62.300 -0.783 0.000 0.889 227 V CB 1.096 32.075 31.823 -1.406 0.000 0.988 227 V HN 0.646 nan 8.190 nan 0.000 0.440 228 Y N 0.527 120.677 120.300 -0.249 0.000 2.485 228 Y HA 0.477 5.027 4.550 -0.000 0.000 0.345 228 Y C 0.774 176.654 175.900 -0.034 0.000 0.998 228 Y CA -0.811 57.217 58.100 -0.121 0.000 1.059 228 Y CB 2.093 40.488 38.460 -0.108 0.000 1.234 228 Y HN 0.533 nan 8.280 nan 0.000 0.461 229 T N 4.334 118.980 114.554 0.153 0.000 2.779 229 T HA 0.228 4.578 4.350 -0.000 0.000 0.296 229 T C 0.106 174.903 174.700 0.162 0.000 0.938 229 T CA -0.417 61.775 62.100 0.152 0.000 1.119 229 T CB -0.021 68.893 68.868 0.076 0.000 0.891 229 T HN 0.347 nan 8.240 nan 0.000 0.526 230 L N 3.153 124.491 121.223 0.191 0.000 2.534 230 L HA 0.105 4.444 4.340 -0.000 0.000 0.271 230 L C 1.662 178.677 176.870 0.242 0.000 1.178 230 L CA -0.429 54.511 54.840 0.166 0.000 0.907 230 L CB 0.433 42.573 42.059 0.135 0.000 1.164 230 L HN 0.852 nan 8.230 nan 0.000 0.482 231 A N 2.596 125.516 122.820 0.167 0.000 1.930 231 A HA -0.155 4.164 4.320 -0.000 0.000 0.217 231 A C 2.313 180.026 177.584 0.216 0.000 1.175 231 A CA 1.650 53.804 52.037 0.195 0.000 0.627 231 A CB -0.392 18.683 19.000 0.125 0.000 0.815 231 A HN 0.860 nan 8.150 nan 0.000 0.443 232 S N -0.526 115.272 115.700 0.164 0.000 2.399 232 S HA -0.105 4.364 4.470 -0.000 0.000 0.231 232 S C 1.855 176.489 174.600 0.057 0.000 1.022 232 S CA 1.549 59.819 58.200 0.116 0.000 0.983 232 S CB -0.655 62.612 63.200 0.110 0.000 0.803 232 S HN 0.370 nan 8.310 nan 0.000 0.480 233 S N 0.307 116.016 115.700 0.016 0.000 2.507 233 S HA 0.105 4.575 4.470 -0.000 0.000 0.235 233 S C 0.319 174.626 174.600 -0.488 0.000 0.988 233 S CA 0.673 58.729 58.200 -0.240 0.000 0.944 233 S CB -0.340 62.655 63.200 -0.342 0.000 0.762 233 S HN 0.781 nan 8.310 nan 0.000 0.526 234 Y N -0.708 119.635 120.300 0.072 0.000 2.626 234 Y HA 0.480 5.029 4.550 -0.001 0.000 0.248 234 Y C 1.805 177.831 175.900 0.209 0.000 1.147 234 Y CA -0.318 57.875 58.100 0.154 0.000 1.219 234 Y CB -0.339 38.224 38.460 0.172 0.000 1.279 234 Y HN 0.172 nan 8.280 nan 0.000 0.541 235 A N 0.074 123.022 122.820 0.214 0.000 1.892 235 A HA -0.282 4.038 4.320 -0.000 0.000 0.218 235 A C 2.476 180.137 177.584 0.128 0.000 1.188 235 A CA 2.341 54.465 52.037 0.146 0.000 0.631 235 A CB -1.074 17.978 19.000 0.086 0.000 0.822 235 A HN 0.376 nan 8.150 nan 0.000 0.447 236 S N -1.669 114.108 115.700 0.127 0.000 2.369 236 S HA -0.283 4.186 4.470 -0.000 0.000 0.225 236 S C 1.693 176.398 174.600 0.176 0.000 1.043 236 S CA 2.181 60.453 58.200 0.120 0.000 1.074 236 S CB -0.609 62.658 63.200 0.112 0.000 0.962 236 S HN 0.786 nan 8.310 nan 0.000 0.433 237 W N 1.717 123.071 121.300 0.090 0.000 2.355 237 W HA -0.010 4.650 4.660 -0.001 0.000 0.309 237 W C 1.926 178.465 176.519 0.034 0.000 1.206 237 W CA 1.581 58.990 57.345 0.107 0.000 1.284 237 W CB -0.668 28.958 29.460 0.275 0.000 1.145 237 W HN 0.353 nan 8.180 nan 0.000 0.502 238 I N 0.524 121.056 120.570 -0.063 0.000 2.286 238 I HA -0.300 3.870 4.170 -0.000 0.000 0.248 238 I C 2.366 178.258 176.117 -0.374 0.000 1.115 238 I CA 1.681 62.736 61.300 -0.408 0.000 1.392 238 I CB -0.780 37.141 38.000 -0.131 0.000 1.065 238 I HN 0.059 nan 8.210 nan 0.000 0.418 239 Q N 1.149 120.841 119.800 -0.181 0.000 2.291 239 Q HA -0.171 4.169 4.340 -0.000 0.000 0.206 239 Q C 2.046 177.930 176.000 -0.193 0.000 0.976 239 Q CA 1.604 57.316 55.803 -0.151 0.000 0.875 239 Q CB -0.272 28.430 28.738 -0.060 0.000 0.927 239 Q HN 0.514 nan 8.270 nan 0.000 0.450 240 S N -0.178 115.380 115.700 -0.238 0.000 2.727 240 S HA -0.011 4.459 4.470 -0.000 0.000 0.226 240 S C -0.163 174.250 174.600 -0.311 0.000 0.963 240 S CA -0.061 58.006 58.200 -0.221 0.000 0.950 240 S CB -0.130 62.968 63.200 -0.170 0.000 0.779 240 S HN 0.305 nan 8.310 nan 0.000 0.532 241 K N 0.521 120.670 120.400 -0.419 0.000 3.218 241 K HA 0.477 4.797 4.320 -0.000 0.000 0.187 241 K C -1.190 175.111 176.600 -0.499 0.000 1.186 241 K CA -0.415 55.584 56.287 -0.479 0.000 0.827 241 K CB 0.001 32.044 32.500 -0.762 0.000 1.083 241 K HN 0.178 nan 8.250 nan 0.000 0.583 242 V N 0.000 119.764 119.914 -0.250 0.000 2.409 242 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 242 V CA 0.000 62.212 62.300 -0.148 0.000 1.235 242 V CB 0.000 31.746 31.823 -0.128 0.000 1.184 242 V HN 0.000 nan 8.190 nan 0.000 0.556