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 3ebr_1_A DATA FIRST_RESID 2 DATA SEQUENCE LFESINTGCL DGNDTPWXPF APYSNDVXVK YFKIDPVRGE TITLLKAPAG DATA SEQUENCE XEXPRHHHTG TVIVYTVQGS WRYKEHDWVA HAGSVVYETA STRHTPQSAY DATA SEQUENCE AEGPDIITFN IVAGELLYLD DKDNIIAVEN WKTSXDRYLN YCKAHGIRPK DATA SEQUENCE DLSTFE 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 2 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.872 176.870 0.003 0.000 1.165 2 L CA 0.000 54.841 54.840 0.001 0.000 0.813 2 L CB 0.000 42.095 42.059 0.060 0.000 0.961 3 F N 1.055 121.011 119.950 0.009 0.000 2.250 3 F HA -0.021 4.505 4.527 -0.002 0.000 0.301 3 F C 1.819 177.624 175.800 0.009 0.000 1.077 3 F CA 2.199 60.203 58.000 0.007 0.000 1.348 3 F CB -0.657 38.343 39.000 -0.001 0.000 1.040 3 F HN 0.478 nan 8.300 nan 0.000 0.509 4 E N 0.914 120.651 120.200 -0.771 0.000 2.153 4 E HA -0.155 4.194 4.350 -0.002 0.000 0.194 4 E C 2.494 178.978 176.600 -0.192 0.000 0.988 4 E CA 1.279 57.355 56.400 -0.540 0.000 0.811 4 E CB -0.346 29.007 29.700 -0.579 0.000 0.746 4 E HN 0.728 nan 8.360 nan 0.000 0.466 5 S N 0.542 116.165 115.700 -0.128 0.000 2.486 5 S HA 0.068 4.537 4.470 -0.002 0.000 0.220 5 S C 0.959 175.565 174.600 0.010 0.000 1.011 5 S CA 0.017 58.189 58.200 -0.047 0.000 0.921 5 S CB 0.102 63.279 63.200 -0.038 0.000 0.785 5 S HN -0.099 nan 8.310 nan 0.000 0.517 6 I N 3.159 123.755 120.570 0.043 0.000 2.598 6 I HA 0.331 4.500 4.170 -0.002 0.000 0.284 6 I C 0.166 176.331 176.117 0.079 0.000 1.140 6 I CA -0.038 61.315 61.300 0.089 0.000 1.420 6 I CB 0.609 38.678 38.000 0.115 0.000 1.387 6 I HN 0.287 nan 8.210 nan 0.000 0.553 7 N N 2.631 121.381 118.700 0.083 0.000 3.046 7 N HA 0.305 5.044 4.740 -0.002 0.000 0.243 7 N C -1.270 174.285 175.510 0.076 0.000 1.452 7 N CA -0.590 52.499 53.050 0.066 0.000 0.882 7 N CB 1.460 39.975 38.487 0.047 0.000 1.425 7 N HN 0.361 nan 8.380 nan 0.000 0.517 8 T N 0.759 115.347 114.554 0.058 0.000 2.817 8 T HA 0.500 4.849 4.350 -0.002 0.000 0.295 8 T C 0.451 175.184 174.700 0.055 0.000 0.958 8 T CA 0.159 62.294 62.100 0.058 0.000 1.157 8 T CB -0.051 68.840 68.868 0.038 0.000 0.898 8 T HN 0.494 nan 8.240 nan 0.000 0.536 9 G N 0.532 109.372 108.800 0.068 0.000 2.597 9 G HA2 0.585 4.544 3.960 -0.002 0.000 0.317 9 G HA3 0.585 4.544 3.960 -0.002 0.000 0.317 9 G C -1.162 173.768 174.900 0.050 0.000 1.230 9 G CA -0.600 44.532 45.100 0.054 0.000 0.996 9 G HN 0.865 nan 8.290 nan 0.000 0.490 10 C N 0.706 120.034 119.300 0.045 0.000 2.752 10 C HA 0.646 5.105 4.460 -0.002 0.000 0.360 10 C C -1.471 173.558 174.990 0.065 0.000 1.081 10 C CA -0.789 58.258 59.018 0.048 0.000 1.272 10 C CB 0.373 28.132 27.740 0.032 0.000 1.754 10 C HN 0.748 nan 8.230 nan 0.000 0.483 11 L N 5.345 126.634 121.223 0.109 0.000 2.316 11 L HA 0.584 4.923 4.340 -0.002 0.000 0.280 11 L C -0.151 176.838 176.870 0.197 0.000 1.006 11 L CA 0.502 55.427 54.840 0.142 0.000 0.836 11 L CB 1.118 43.284 42.059 0.179 0.000 1.221 11 L HN 0.835 nan 8.230 nan 0.000 0.418 12 D N 2.566 123.040 120.400 0.123 0.000 2.362 12 D HA 0.332 4.970 4.640 -0.002 0.000 0.242 12 D C 1.354 177.748 176.300 0.157 0.000 1.132 12 D CA 0.999 55.072 54.000 0.122 0.000 0.907 12 D CB 1.709 42.550 40.800 0.069 0.000 1.195 12 D HN 0.696 nan 8.370 nan 0.000 0.429 13 G N 1.893 110.797 108.800 0.174 0.000 2.469 13 G HA2 -0.297 3.662 3.960 -0.002 0.000 0.220 13 G HA3 -0.297 3.662 3.960 -0.002 0.000 0.220 13 G C 0.926 175.837 174.900 0.018 0.000 1.136 13 G CA 0.994 46.188 45.100 0.156 0.000 0.759 13 G HN 0.679 nan 8.290 nan 0.000 0.562 14 N N 0.151 118.874 118.700 0.039 0.000 2.320 14 N HA 0.163 4.902 4.740 -0.002 0.000 0.237 14 N C -0.107 175.408 175.510 0.009 0.000 1.129 14 N CA -0.056 53.010 53.050 0.026 0.000 0.854 14 N CB 0.659 39.184 38.487 0.062 0.000 1.083 14 N HN 0.052 nan 8.380 nan 0.000 0.504 15 D N -0.814 119.577 120.400 -0.014 0.000 2.469 15 D HA 0.082 4.721 4.640 -0.002 0.000 0.215 15 D C -0.552 175.726 176.300 -0.037 0.000 1.154 15 D CA 0.302 54.297 54.000 -0.008 0.000 0.832 15 D CB 0.841 41.650 40.800 0.014 0.000 1.008 15 D HN 0.250 nan 8.370 nan 0.000 0.506 16 T N 1.486 115.970 114.554 -0.117 0.000 3.071 16 T HA 0.382 4.730 4.350 -0.002 0.000 0.311 16 T C -3.023 171.557 174.700 -0.200 0.000 1.042 16 T CA -1.693 60.318 62.100 -0.147 0.000 1.028 16 T CB 2.104 70.748 68.868 -0.374 0.000 1.068 16 T HN -0.260 nan 8.240 nan 0.000 0.451 17 P HA 0.333 nan 4.420 nan 0.000 0.277 17 P C -0.398 176.747 177.300 -0.257 0.000 1.240 17 P CA -0.505 62.512 63.100 -0.138 0.000 0.798 17 P CB 0.916 32.579 31.700 -0.063 0.000 0.979 21 F N 2.031 122.033 119.950 0.086 0.000 2.659 21 F HA 0.518 5.043 4.527 -0.002 0.000 0.360 21 F C 0.791 176.655 175.800 0.107 0.000 1.218 21 F CA -0.129 57.939 58.000 0.114 0.000 1.317 21 F CB -0.392 38.671 39.000 0.105 0.000 1.697 21 F HN 0.494 nan 8.300 nan 0.000 0.637 22 A N 4.400 127.260 122.820 0.066 0.000 2.371 22 A HA 0.441 4.760 4.320 -0.002 0.000 0.257 22 A C -1.686 175.780 177.584 -0.197 0.000 1.089 22 A CA -1.094 50.934 52.037 -0.016 0.000 0.794 22 A CB -0.030 18.969 19.000 -0.001 0.000 1.029 22 A HN 0.454 nan 8.150 nan 0.000 0.488 23 P HA 0.121 nan 4.420 nan 0.000 0.258 23 P C -0.170 176.980 177.300 -0.249 0.000 1.416 23 P CA 0.464 63.391 63.100 -0.289 0.000 0.927 23 P CB -0.035 31.480 31.700 -0.309 0.000 1.444 24 Y N -0.387 119.964 120.300 0.084 0.000 2.262 24 Y HA 0.195 4.744 4.550 -0.002 0.000 0.295 24 Y C 1.538 177.469 175.900 0.051 0.000 1.121 24 Y CA 0.501 58.635 58.100 0.057 0.000 1.144 24 Y CB -0.259 38.230 38.460 0.048 0.000 1.043 24 Y HN -0.037 nan 8.280 nan 0.000 0.528 25 S N -0.695 115.157 115.700 0.253 0.000 2.540 25 S HA 0.312 4.781 4.470 -0.002 0.000 0.275 25 S C 0.042 174.729 174.600 0.145 0.000 1.123 25 S CA -0.764 57.529 58.200 0.156 0.000 0.907 25 S CB 1.150 64.419 63.200 0.115 0.000 1.081 25 S HN 0.203 nan 8.310 nan 0.000 0.476 26 N N 1.917 120.674 118.700 0.096 0.000 2.368 26 N HA 0.092 4.830 4.740 -0.002 0.000 0.178 26 N C 0.249 175.800 175.510 0.068 0.000 1.076 26 N CA 0.657 53.758 53.050 0.085 0.000 0.889 26 N CB 0.185 38.709 38.487 0.063 0.000 1.040 26 N HN 0.618 nan 8.380 nan 0.000 0.463 27 D N -0.248 120.182 120.400 0.050 0.000 2.216 27 D HA 0.036 4.675 4.640 -0.002 0.000 0.208 27 D C 0.922 177.232 176.300 0.016 0.000 0.960 27 D CA 0.374 54.387 54.000 0.022 0.000 0.861 27 D CB 0.349 41.154 40.800 0.008 0.000 0.985 27 D HN -0.073 nan 8.370 nan 0.000 0.493 31 K N 4.746 124.821 120.400 -0.542 0.000 2.507 31 K HA 0.596 4.915 4.320 -0.002 0.000 0.252 31 K C -2.070 174.116 176.600 -0.690 0.000 0.943 31 K CA -0.571 55.263 56.287 -0.755 0.000 0.808 31 K CB 1.489 33.239 32.500 -1.251 0.000 1.142 31 K HN 0.684 nan 8.250 nan 0.000 0.426 32 Y N 3.843 123.902 120.300 -0.401 0.000 2.350 32 Y HA 0.214 4.763 4.550 -0.002 0.000 0.340 32 Y C 0.448 176.027 175.900 -0.535 0.000 1.006 32 Y CA -0.272 57.619 58.100 -0.348 0.000 1.166 32 Y CB 0.678 38.932 38.460 -0.343 0.000 1.168 32 Y HN 0.582 nan 8.280 nan 0.000 0.502 33 F N 0.794 120.710 119.950 -0.057 0.000 2.500 33 F HA 0.264 4.790 4.527 -0.002 0.000 0.285 33 F C 0.599 176.339 175.800 -0.100 0.000 1.088 33 F CA 0.184 58.142 58.000 -0.071 0.000 1.432 33 F CB 0.511 39.512 39.000 0.001 0.000 1.131 33 F HN 0.171 nan 8.300 nan 0.000 0.582 34 K N 0.032 120.489 120.400 0.094 0.000 2.523 34 K HA 0.579 4.898 4.320 -0.002 0.000 0.257 34 K C -1.480 175.096 176.600 -0.041 0.000 0.932 34 K CA -0.181 56.081 56.287 -0.041 0.000 0.812 34 K CB 1.747 34.247 32.500 -0.001 0.000 1.326 34 K HN -0.042 nan 8.250 nan 0.000 0.433 35 I N 2.802 123.294 120.570 -0.130 0.000 2.714 35 I HA 0.152 4.321 4.170 -0.002 0.000 0.276 35 I C -1.000 175.031 176.117 -0.143 0.000 1.196 35 I CA -0.764 60.498 61.300 -0.063 0.000 1.068 35 I CB 1.462 39.421 38.000 -0.068 0.000 1.291 35 I HN 0.533 nan 8.210 nan 0.000 0.530 36 D N 8.003 128.332 120.400 -0.117 0.000 2.338 36 D HA 0.151 4.790 4.640 -0.002 0.000 0.255 36 D C -1.375 174.675 176.300 -0.417 0.000 1.237 36 D CA -1.978 51.926 54.000 -0.160 0.000 0.883 36 D CB 1.377 42.244 40.800 0.112 0.000 1.087 36 D HN 0.214 nan 8.370 nan 0.000 0.485 37 P HA -0.050 nan 4.420 nan 0.000 0.240 37 P C 1.263 178.078 177.300 -0.807 0.000 1.190 37 P CA 0.066 62.203 63.100 -1.606 0.000 0.781 37 P CB 0.615 31.252 31.700 -1.771 0.000 0.931 38 V N 1.548 121.242 119.914 -0.367 0.000 2.239 38 V HA -0.100 4.019 4.120 -0.002 0.000 0.242 38 V C 2.594 178.629 176.094 -0.098 0.000 1.038 38 V CA 1.764 63.967 62.300 -0.162 0.000 1.002 38 V CB -0.940 30.844 31.823 -0.065 0.000 0.641 38 V HN 0.057 nan 8.190 nan 0.000 0.449 39 R N 0.232 120.696 120.500 -0.061 0.000 2.297 39 R HA 0.229 4.568 4.340 -0.002 0.000 0.197 39 R C 1.242 177.559 176.300 0.027 0.000 0.943 39 R CA 0.669 56.766 56.100 -0.004 0.000 1.038 39 R CB 0.044 30.350 30.300 0.011 0.000 0.957 39 R HN 0.628 nan 8.270 nan 0.000 0.484 40 G N 2.434 111.226 108.800 -0.014 0.000 2.368 40 G HA2 -0.282 3.676 3.960 -0.002 0.000 0.290 40 G HA3 -0.282 3.676 3.960 -0.002 0.000 0.290 40 G C -0.478 174.502 174.900 0.134 0.000 1.098 40 G CA 0.110 45.291 45.100 0.136 0.000 1.073 40 G HN 0.402 nan 8.290 nan 0.000 0.511 41 E N 0.112 120.363 120.200 0.086 0.000 2.222 41 E HA 0.721 5.069 4.350 -0.002 0.000 0.267 41 E C 0.173 176.828 176.600 0.093 0.000 0.884 41 E CA -0.214 56.238 56.400 0.087 0.000 0.764 41 E CB 1.582 31.329 29.700 0.079 0.000 1.169 41 E HN 0.484 nan 8.360 nan 0.000 0.413 42 T N 1.229 115.835 114.554 0.086 0.000 2.893 42 T HA 0.610 4.958 4.350 -0.002 0.000 0.293 42 T C -0.276 174.443 174.700 0.033 0.000 1.027 42 T CA -0.765 61.393 62.100 0.097 0.000 0.988 42 T CB 0.802 69.773 68.868 0.172 0.000 1.043 42 T HN 0.334 nan 8.240 nan 0.000 0.461 43 I N 3.336 123.932 120.570 0.043 0.000 2.389 43 I HA 0.558 4.727 4.170 -0.002 0.000 0.288 43 I C 0.155 176.306 176.117 0.056 0.000 0.999 43 I CA -0.577 60.695 61.300 -0.046 0.000 1.129 43 I CB 1.885 39.898 38.000 0.022 0.000 1.288 43 I HN 1.050 nan 8.210 nan 0.000 0.444 44 T N 3.619 118.123 114.554 -0.082 0.000 2.843 44 T HA 0.665 5.014 4.350 -0.002 0.000 0.302 44 T C -0.850 173.873 174.700 0.039 0.000 1.232 44 T CA -0.892 61.227 62.100 0.031 0.000 1.009 44 T CB 1.758 70.538 68.868 -0.146 0.000 1.254 44 T HN 0.284 nan 8.240 nan 0.000 0.504 45 L N 1.223 122.522 121.223 0.127 0.000 2.325 45 L HA 0.762 5.101 4.340 -0.002 0.000 0.278 45 L C -1.165 175.782 176.870 0.128 0.000 1.023 45 L CA -1.186 53.761 54.840 0.178 0.000 0.811 45 L CB 1.738 43.904 42.059 0.178 0.000 1.249 45 L HN 0.580 nan 8.230 nan 0.000 0.431 46 L N 4.164 125.522 121.223 0.224 0.000 2.446 46 L HA 0.412 4.750 4.340 -0.002 0.000 0.268 46 L C -0.612 176.381 176.870 0.206 0.000 0.975 46 L CA -0.255 54.705 54.840 0.199 0.000 0.848 46 L CB 1.425 43.493 42.059 0.016 0.000 1.225 46 L HN 0.450 nan 8.230 nan 0.000 0.410 47 K N 4.115 124.655 120.400 0.233 0.000 2.156 47 K HA 0.907 5.226 4.320 -0.002 0.000 0.271 47 K C -1.245 175.327 176.600 -0.047 0.000 0.995 47 K CA -0.311 55.968 56.287 -0.013 0.000 0.890 47 K CB 1.388 33.665 32.500 -0.372 0.000 1.073 47 K HN 0.734 nan 8.250 nan 0.000 0.454 48 A N 5.258 128.038 122.820 -0.067 0.000 2.459 48 A HA 0.492 4.811 4.320 -0.002 0.000 0.296 48 A C -2.799 174.754 177.584 -0.052 0.000 1.039 48 A CA -1.526 50.469 52.037 -0.069 0.000 0.698 48 A CB 1.311 20.251 19.000 -0.100 0.000 1.261 48 A HN 0.613 nan 8.150 nan 0.000 0.405 49 P HA 0.394 nan 4.420 nan 0.000 0.274 49 P C 0.258 177.557 177.300 -0.002 0.000 1.237 49 P CA 0.093 63.186 63.100 -0.012 0.000 0.793 49 P CB 0.933 32.628 31.700 -0.010 0.000 0.977 50 A N 1.583 124.432 122.820 0.048 0.000 2.466 50 A HA 0.485 4.804 4.320 -0.002 0.000 0.238 50 A C 1.021 178.625 177.584 0.034 0.000 1.074 50 A CA 0.803 52.880 52.037 0.067 0.000 0.774 50 A CB -1.379 17.789 19.000 0.280 0.000 1.015 50 A HN 0.930 nan 8.150 nan 0.000 0.498 56 R N 2.046 122.625 120.500 0.132 0.000 2.491 56 R HA 0.377 4.716 4.340 -0.002 0.000 0.283 56 R C 0.126 176.484 176.300 0.098 0.000 1.072 56 R CA -0.104 56.029 56.100 0.054 0.000 1.048 56 R CB 0.271 30.573 30.300 0.004 0.000 0.983 56 R HN 0.654 nan 8.270 nan 0.000 0.450 57 H N 1.571 120.646 119.070 0.007 0.000 2.768 57 H HA 0.237 4.792 4.556 -0.002 0.000 0.371 57 H C -1.538 173.774 175.328 -0.026 0.000 1.151 57 H CA -0.949 55.019 56.048 -0.134 0.000 1.165 57 H CB 1.539 31.031 29.762 -0.451 0.000 1.722 57 H HN 0.754 nan 8.280 nan 0.000 0.543 58 H N 1.802 120.874 119.070 0.002 0.000 2.459 58 H HA 0.312 4.867 4.556 -0.002 0.000 0.332 58 H C -0.897 174.478 175.328 0.079 0.000 1.094 58 H CA -0.545 55.486 56.048 -0.028 0.000 1.224 58 H CB 0.741 30.461 29.762 -0.070 0.000 1.449 58 H HN 0.850 nan 8.280 nan 0.000 0.484 59 H N 1.019 119.992 119.070 -0.162 0.000 2.529 59 H HA 0.248 4.802 4.556 -0.002 0.000 0.348 59 H C 0.766 176.045 175.328 -0.081 0.000 1.079 59 H CA -0.336 55.695 56.048 -0.028 0.000 1.198 59 H CB 1.575 31.362 29.762 0.040 0.000 1.521 59 H HN 0.643 nan 8.280 nan 0.000 0.514 60 T N 0.072 114.674 114.554 0.080 0.000 2.985 60 T HA 0.163 4.512 4.350 -0.002 0.000 0.266 60 T C 1.075 175.812 174.700 0.061 0.000 1.076 60 T CA 0.555 62.699 62.100 0.074 0.000 1.135 60 T CB -0.188 68.751 68.868 0.119 0.000 0.890 60 T HN 0.746 nan 8.240 nan 0.000 0.480 61 G N 1.028 109.899 108.800 0.117 0.000 3.234 61 G HA2 0.565 4.524 3.960 -0.002 0.000 0.159 61 G HA3 0.565 4.524 3.960 -0.002 0.000 0.159 61 G C -0.362 174.643 174.900 0.176 0.000 1.175 61 G CA -0.066 45.104 45.100 0.116 0.000 0.900 61 G HN 0.551 nan 8.290 nan 0.000 0.621 62 T N -2.661 111.956 114.554 0.105 0.000 2.936 62 T HA 0.676 5.025 4.350 -0.002 0.000 0.282 62 T C -0.902 173.744 174.700 -0.089 0.000 1.003 62 T CA -0.679 61.439 62.100 0.031 0.000 1.005 62 T CB 1.837 70.669 68.868 -0.060 0.000 1.097 62 T HN 0.652 nan 8.240 nan 0.000 0.532 63 V N 1.509 121.281 119.914 -0.237 0.000 2.612 63 V HA 0.422 4.541 4.120 -0.002 0.000 0.301 63 V C -0.647 175.236 176.094 -0.352 0.000 1.059 63 V CA -0.821 61.319 62.300 -0.266 0.000 0.886 63 V CB 1.581 33.238 31.823 -0.277 0.000 1.007 63 V HN 0.891 nan 8.190 nan 0.000 0.426 64 I N 4.862 125.251 120.570 -0.301 0.000 2.339 64 I HA 0.533 4.701 4.170 -0.002 0.000 0.290 64 I C -0.676 175.407 176.117 -0.057 0.000 0.994 64 I CA -0.752 60.422 61.300 -0.211 0.000 1.191 64 I CB 1.865 39.780 38.000 -0.142 0.000 1.343 64 I HN 0.294 nan 8.210 nan 0.000 0.458 65 V N 7.065 127.019 119.914 0.067 0.000 2.407 65 V HA 0.252 4.371 4.120 -0.002 0.000 0.291 65 V C -0.951 175.307 176.094 0.274 0.000 1.018 65 V CA -0.785 61.607 62.300 0.153 0.000 0.842 65 V CB 1.532 33.493 31.823 0.231 0.000 0.996 65 V HN 0.481 nan 8.190 nan 0.000 0.426 66 Y N 3.444 123.867 120.300 0.206 0.000 2.331 66 Y HA 0.525 5.074 4.550 -0.002 0.000 0.338 66 Y C 0.547 176.595 175.900 0.246 0.000 0.976 66 Y CA -0.441 57.793 58.100 0.223 0.000 1.137 66 Y CB 1.522 40.132 38.460 0.251 0.000 1.172 66 Y HN 0.653 nan 8.280 nan 0.000 0.478 67 T N 6.906 121.228 114.554 -0.388 0.000 2.727 67 T HA 0.155 4.504 4.350 -0.002 0.000 0.295 67 T C 1.221 175.631 174.700 -0.484 0.000 0.915 67 T CA -0.351 61.630 62.100 -0.199 0.000 1.066 67 T CB 0.820 69.695 68.868 0.010 0.000 0.891 67 T HN 0.660 nan 8.240 nan 0.000 0.516 68 V N 3.130 122.950 119.914 -0.156 0.000 2.346 68 V HA -0.025 4.093 4.120 -0.002 0.000 0.244 68 V C 1.003 177.107 176.094 0.017 0.000 1.037 68 V CA 1.285 63.576 62.300 -0.016 0.000 1.029 68 V CB -0.485 31.435 31.823 0.163 0.000 0.663 68 V HN 0.967 nan 8.190 nan 0.000 0.454 69 Q N -1.833 118.001 119.800 0.057 0.000 2.534 69 Q HA 0.584 4.922 4.340 -0.002 0.000 0.290 69 Q C -0.234 175.842 176.000 0.127 0.000 0.991 69 Q CA -0.263 55.589 55.803 0.083 0.000 0.783 69 Q CB 2.014 30.804 28.738 0.086 0.000 1.470 69 Q HN 0.529 nan 8.270 nan 0.000 0.406 70 G N 0.430 109.329 108.800 0.165 0.000 2.760 70 G HA2 0.006 3.965 3.960 -0.002 0.000 0.246 70 G HA3 0.006 3.965 3.960 -0.002 0.000 0.246 70 G C -0.901 174.143 174.900 0.240 0.000 1.359 70 G CA -0.295 44.960 45.100 0.258 0.000 0.861 70 G HN 0.930 nan 8.290 nan 0.000 0.541 71 S N 0.451 116.281 115.700 0.218 0.000 2.536 71 S HA 0.892 5.361 4.470 -0.002 0.000 0.287 71 S C -0.375 174.170 174.600 -0.092 0.000 1.101 71 S CA -0.023 58.187 58.200 0.016 0.000 0.950 71 S CB 1.925 65.187 63.200 0.103 0.000 1.056 71 S HN 1.420 nan 8.310 nan 0.000 0.481 72 W N 1.486 122.631 121.300 -0.258 0.000 2.988 72 W HA 0.766 5.425 4.660 -0.001 0.000 0.355 72 W C -1.376 174.975 176.519 -0.281 0.000 1.233 72 W CA -1.083 56.092 57.345 -0.284 0.000 1.176 72 W CB 0.994 30.301 29.460 -0.255 0.000 1.477 72 W HN 0.879 nan 8.180 nan 0.000 0.582 73 R N -0.098 120.367 120.500 -0.059 0.000 2.741 73 R HA 0.564 4.903 4.340 -0.002 0.000 0.274 73 R C -2.253 173.925 176.300 -0.203 0.000 1.029 73 R CA -0.914 54.961 56.100 -0.375 0.000 0.880 73 R CB 1.441 31.528 30.300 -0.355 0.000 1.264 73 R HN 0.328 nan 8.270 nan 0.000 0.465 74 Y N 1.028 121.205 120.300 -0.206 0.000 2.342 74 Y HA 0.382 4.931 4.550 -0.002 0.000 0.334 74 Y C 1.148 176.984 175.900 -0.106 0.000 1.067 74 Y CA -1.048 57.025 58.100 -0.045 0.000 1.128 74 Y CB 1.938 40.446 38.460 0.078 0.000 1.200 74 Y HN 0.536 nan 8.280 nan 0.000 0.464 75 K N 1.044 121.518 120.400 0.123 0.000 2.209 75 K HA -0.167 4.152 4.320 -0.002 0.000 0.204 75 K C 0.727 177.308 176.600 -0.032 0.000 1.048 75 K CA 1.583 57.880 56.287 0.016 0.000 0.940 75 K CB 0.149 32.657 32.500 0.014 0.000 0.729 75 K HN 0.673 nan 8.250 nan 0.000 0.451 76 E N -0.477 119.709 120.200 -0.022 0.000 2.435 76 E HA 0.021 4.370 4.350 -0.002 0.000 0.195 76 E C 0.056 176.423 176.600 -0.388 0.000 1.029 76 E CA 0.636 56.925 56.400 -0.185 0.000 0.865 76 E CB 0.124 29.681 29.700 -0.238 0.000 0.833 76 E HN 0.281 nan 8.360 nan 0.000 0.510 77 H N -1.843 117.135 119.070 -0.152 0.000 2.731 77 H HA 0.295 4.850 4.556 -0.002 0.000 0.368 77 H C 0.099 175.195 175.328 -0.386 0.000 1.168 77 H CA 0.197 56.062 56.048 -0.304 0.000 1.181 77 H CB 1.627 31.024 29.762 -0.608 0.000 1.743 77 H HN 0.156 nan 8.280 nan 0.000 0.547 78 D N 2.239 122.558 120.400 -0.135 0.000 2.328 78 D HA 0.040 4.678 4.640 -0.002 0.000 0.221 78 D C 0.568 176.862 176.300 -0.011 0.000 1.072 78 D CA -0.259 53.703 54.000 -0.063 0.000 0.850 78 D CB 0.124 40.946 40.800 0.036 0.000 0.922 78 D HN 0.404 nan 8.370 nan 0.000 0.516 79 W N -0.913 120.408 121.300 0.035 0.000 2.576 79 W HA 0.684 5.343 4.660 -0.002 0.000 0.360 79 W C -1.028 175.395 176.519 -0.160 0.000 1.109 79 W CA -1.270 56.046 57.345 -0.048 0.000 1.237 79 W CB 1.112 30.538 29.460 -0.057 0.000 1.369 79 W HN -0.131 nan 8.180 nan 0.000 0.609 80 V N 1.881 121.889 119.914 0.156 0.000 2.487 80 V HA 0.522 4.641 4.120 -0.002 0.000 0.298 80 V C 0.097 175.968 176.094 -0.371 0.000 1.028 80 V CA -0.945 61.238 62.300 -0.196 0.000 0.860 80 V CB 0.989 32.621 31.823 -0.319 0.000 0.991 80 V HN 0.716 nan 8.190 nan 0.000 0.427 81 A N 3.792 126.242 122.820 -0.616 0.000 2.302 81 A HA 0.677 4.996 4.320 -0.002 0.000 0.295 81 A C -0.306 176.844 177.584 -0.723 0.000 1.235 81 A CA -0.109 51.486 52.037 -0.735 0.000 0.876 81 A CB -0.255 18.008 19.000 -1.229 0.000 1.133 81 A HN 0.976 nan 8.150 nan 0.000 0.533 82 H N 1.149 120.089 119.070 -0.218 0.000 2.570 82 H HA 0.626 5.181 4.556 -0.002 0.000 0.342 82 H C 0.789 176.057 175.328 -0.100 0.000 1.245 82 H CA 0.123 56.107 56.048 -0.107 0.000 1.318 82 H CB 1.164 30.894 29.762 -0.054 0.000 1.694 82 H HN 0.830 nan 8.280 nan 0.000 0.592 83 A N 0.375 123.251 122.820 0.092 0.000 2.520 83 A HA 0.394 4.713 4.320 -0.002 0.000 0.245 83 A C 1.441 179.004 177.584 -0.036 0.000 1.072 83 A CA 0.664 52.695 52.037 -0.009 0.000 0.761 83 A CB -1.195 17.825 19.000 0.032 0.000 1.004 83 A HN 1.153 nan 8.150 nan 0.000 0.499 84 G N 1.362 110.063 108.800 -0.165 0.000 2.175 84 G HA2 -0.166 3.793 3.960 -0.002 0.000 0.244 84 G HA3 -0.166 3.793 3.960 -0.002 0.000 0.244 84 G C 0.552 175.483 174.900 0.052 0.000 0.982 84 G CA 0.829 45.931 45.100 0.003 0.000 0.641 84 G HN 2.101 nan 8.290 nan 0.000 0.527 85 S N -1.054 114.610 115.700 -0.060 0.000 2.693 85 S HA 0.809 5.277 4.470 -0.002 0.000 0.276 85 S C -0.214 174.409 174.600 0.038 0.000 1.192 85 S CA -0.277 57.911 58.200 -0.019 0.000 0.994 85 S CB 2.766 65.909 63.200 -0.095 0.000 1.012 85 S HN 1.064 nan 8.310 nan 0.000 0.550 86 V N 1.460 121.402 119.914 0.047 0.000 2.525 86 V HA 0.491 4.610 4.120 -0.002 0.000 0.299 86 V C -0.767 175.325 176.094 -0.003 0.000 1.034 86 V CA -0.680 61.688 62.300 0.114 0.000 0.863 86 V CB 1.638 33.558 31.823 0.163 0.000 0.999 86 V HN 0.837 nan 8.190 nan 0.000 0.423 87 V N 4.948 124.890 119.914 0.046 0.000 2.459 87 V HA 0.443 4.562 4.120 -0.002 0.000 0.295 87 V C -1.167 175.005 176.094 0.130 0.000 1.029 87 V CA -0.728 61.572 62.300 0.000 0.000 0.874 87 V CB 1.838 33.725 31.823 0.105 0.000 0.985 87 V HN 0.784 nan 8.190 nan 0.000 0.438 88 Y N 3.725 124.024 120.300 -0.003 0.000 2.555 88 Y HA 0.432 4.981 4.550 -0.002 0.000 0.326 88 Y C 0.438 176.379 175.900 0.069 0.000 0.984 88 Y CA -0.684 57.438 58.100 0.037 0.000 1.298 88 Y CB 0.958 39.426 38.460 0.014 0.000 1.094 88 Y HN 0.696 nan 8.280 nan 0.000 0.500 89 E N 3.306 123.558 120.200 0.087 0.000 2.313 89 E HA 0.246 4.595 4.350 -0.002 0.000 0.276 89 E C -0.050 176.721 176.600 0.284 0.000 1.031 89 E CA -0.358 56.148 56.400 0.177 0.000 0.857 89 E CB 0.964 30.675 29.700 0.018 0.000 1.040 89 E HN 0.618 nan 8.360 nan 0.000 0.408 90 T N -1.088 113.679 114.554 0.356 0.000 2.927 90 T HA 0.573 4.922 4.350 -0.002 0.000 0.281 90 T C 0.379 175.176 174.700 0.162 0.000 0.998 90 T CA -1.046 61.223 62.100 0.282 0.000 1.019 90 T CB 1.458 70.461 68.868 0.225 0.000 1.061 90 T HN 0.509 nan 8.240 nan 0.000 0.518 91 A N 1.244 124.117 122.820 0.088 0.000 2.555 91 A HA 0.419 4.738 4.320 -0.002 0.000 0.233 91 A C 1.151 178.632 177.584 -0.170 0.000 1.060 91 A CA 0.204 52.222 52.037 -0.032 0.000 0.759 91 A CB -1.254 17.762 19.000 0.026 0.000 0.995 91 A HN 1.748 nan 8.150 nan 0.000 0.506 92 S N -0.211 115.309 115.700 -0.299 0.000 3.559 92 S HA -0.157 4.312 4.470 -0.002 0.000 0.369 92 S C 0.394 174.680 174.600 -0.524 0.000 0.987 92 S CA 1.133 59.107 58.200 -0.377 0.000 1.187 92 S CB -2.311 60.875 63.200 -0.023 0.000 0.914 92 S HN 1.906 nan 8.310 nan 0.000 0.480 93 T N -1.355 112.733 114.554 -0.777 0.000 2.924 93 T HA 0.758 5.106 4.350 -0.002 0.000 0.291 93 T C -0.405 173.886 174.700 -0.681 0.000 1.045 93 T CA -1.178 60.587 62.100 -0.559 0.000 1.015 93 T CB 1.667 70.372 68.868 -0.271 0.000 1.103 93 T HN 0.305 nan 8.240 nan 0.000 0.496 94 R N 0.906 121.061 120.500 -0.574 0.000 2.445 94 R HA 0.631 4.970 4.340 -0.002 0.000 0.308 94 R C -1.025 174.794 176.300 -0.801 0.000 0.961 94 R CA -0.745 55.066 56.100 -0.482 0.000 0.862 94 R CB 1.203 31.365 30.300 -0.230 0.000 1.144 94 R HN 0.757 nan 8.270 nan 0.000 0.447 95 H N -0.412 118.415 119.070 -0.404 0.000 2.930 95 H HA 0.291 4.845 4.556 -0.002 0.000 0.371 95 H C -0.976 174.130 175.328 -0.370 0.000 1.169 95 H CA -0.688 55.077 56.048 -0.472 0.000 1.157 95 H CB 2.502 31.749 29.762 -0.859 0.000 1.789 95 H HN 0.386 nan 8.280 nan 0.000 0.547 96 T N 5.087 119.678 114.554 0.062 0.000 3.053 96 T HA 0.236 4.584 4.350 -0.002 0.000 0.363 96 T C -2.674 172.189 174.700 0.272 0.000 1.239 96 T CA -1.358 60.808 62.100 0.111 0.000 1.071 96 T CB 0.571 69.475 68.868 0.060 0.000 1.089 96 T HN 0.321 nan 8.240 nan 0.000 0.527 97 P HA 0.277 nan 4.420 nan 0.000 0.275 97 P C -0.851 176.506 177.300 0.095 0.000 1.228 97 P CA -0.382 62.870 63.100 0.254 0.000 0.786 97 P CB 0.875 32.659 31.700 0.140 0.000 0.927 98 Q N -0.200 119.638 119.800 0.064 0.000 2.633 98 Q HA 0.451 4.790 4.340 -0.002 0.000 0.289 98 Q C -1.128 174.870 176.000 -0.004 0.000 0.940 98 Q CA -1.013 54.795 55.803 0.009 0.000 0.785 98 Q CB 0.623 29.365 28.738 0.007 0.000 1.467 98 Q HN 0.255 nan 8.270 nan 0.000 0.401 99 S N -0.318 115.338 115.700 -0.074 0.000 2.562 99 S HA 0.390 4.858 4.470 -0.002 0.000 0.281 99 S C 0.793 175.255 174.600 -0.231 0.000 1.333 99 S CA 0.392 58.478 58.200 -0.189 0.000 1.052 99 S CB 0.749 63.803 63.200 -0.243 0.000 0.884 99 S HN 0.732 nan 8.310 nan 0.000 0.506 100 A N 3.936 126.535 122.820 -0.368 0.000 2.206 100 A HA 0.263 4.582 4.320 -0.002 0.000 0.211 100 A C -0.043 177.474 177.584 -0.111 0.000 1.158 100 A CA 0.557 52.454 52.037 -0.235 0.000 0.761 100 A CB -0.466 18.423 19.000 -0.185 0.000 0.801 100 A HN 0.959 nan 8.150 nan 0.000 0.473 101 Y N -6.438 113.874 120.300 0.020 0.000 2.552 101 Y HA 0.659 5.208 4.550 -0.002 0.000 0.337 101 Y C 0.691 176.601 175.900 0.017 0.000 1.094 101 Y CA -1.236 56.875 58.100 0.018 0.000 1.028 101 Y CB 0.776 39.250 38.460 0.023 0.000 1.321 101 Y HN -0.062 nan 8.280 nan 0.000 0.456 102 A N 1.067 124.012 122.820 0.208 0.000 2.067 102 A HA 0.086 4.405 4.320 -0.002 0.000 0.219 102 A C 0.292 177.976 177.584 0.168 0.000 1.158 102 A CA 1.523 53.639 52.037 0.132 0.000 0.661 102 A CB -0.587 18.463 19.000 0.084 0.000 0.801 102 A HN 0.789 nan 8.150 nan 0.000 0.452 103 E N -2.831 117.516 120.200 0.246 0.000 2.335 103 E HA 0.561 4.909 4.350 -0.002 0.000 0.280 103 E C -0.327 176.327 176.600 0.090 0.000 0.918 103 E CA -0.540 55.960 56.400 0.168 0.000 0.765 103 E CB 1.123 30.862 29.700 0.066 0.000 1.218 103 E HN 0.719 nan 8.360 nan 0.000 0.425 104 G N 1.600 110.432 108.800 0.053 0.000 2.352 104 G HA2 0.217 4.176 3.960 -0.002 0.000 0.283 104 G HA3 0.217 4.176 3.960 -0.002 0.000 0.283 104 G C -2.981 171.948 174.900 0.049 0.000 1.308 104 G CA -0.700 44.279 45.100 -0.202 0.000 0.892 104 G HN 0.489 nan 8.290 nan 0.000 0.504 105 P HA 0.261 nan 4.420 nan 0.000 0.267 105 P C -0.750 176.679 177.300 0.216 0.000 1.200 105 P CA 0.033 63.200 63.100 0.112 0.000 0.772 105 P CB 0.330 32.085 31.700 0.091 0.000 0.855 106 D N 1.240 121.707 120.400 0.111 0.000 2.372 106 D HA 0.165 4.804 4.640 -0.002 0.000 0.243 106 D C 0.278 176.626 176.300 0.079 0.000 1.121 106 D CA 0.173 54.216 54.000 0.071 0.000 0.898 106 D CB 0.233 41.032 40.800 -0.002 0.000 1.202 106 D HN 0.136 nan 8.370 nan 0.000 0.428 107 I N 2.768 123.365 120.570 0.045 0.000 2.337 107 I HA 0.099 4.268 4.170 -0.002 0.000 0.291 107 I C -0.063 176.068 176.117 0.023 0.000 1.046 107 I CA -0.153 61.175 61.300 0.046 0.000 1.324 107 I CB 0.306 38.299 38.000 -0.010 0.000 1.409 107 I HN 0.065 nan 8.210 nan 0.000 0.494 108 I N 6.056 126.668 120.570 0.071 0.000 2.378 108 I HA 0.465 4.634 4.170 -0.002 0.000 0.291 108 I C 0.183 176.371 176.117 0.118 0.000 0.992 108 I CA -0.417 60.952 61.300 0.115 0.000 1.154 108 I CB 1.570 39.668 38.000 0.163 0.000 1.315 108 I HN 0.581 nan 8.210 nan 0.000 0.448 109 T N 2.640 117.265 114.554 0.119 0.000 2.916 109 T HA 0.548 4.897 4.350 -0.002 0.000 0.298 109 T C -0.915 173.903 174.700 0.197 0.000 1.031 109 T CA -0.635 61.533 62.100 0.113 0.000 0.993 109 T CB 2.015 70.851 68.868 -0.054 0.000 1.045 109 T HN 0.230 nan 8.240 nan 0.000 0.454 110 F N 3.750 123.770 119.950 0.116 0.000 2.391 110 F HA 0.566 5.092 4.527 -0.002 0.000 0.359 110 F C -0.593 175.255 175.800 0.079 0.000 1.122 110 F CA -0.989 57.075 58.000 0.106 0.000 1.120 110 F CB 0.641 39.735 39.000 0.157 0.000 1.142 110 F HN 0.582 nan 8.300 nan 0.000 0.483 111 N N 7.633 126.030 118.700 -0.505 0.000 2.314 111 N HA 0.484 5.223 4.740 -0.002 0.000 0.304 111 N C -1.154 174.031 175.510 -0.542 0.000 1.073 111 N CA -0.449 52.358 53.050 -0.405 0.000 0.822 111 N CB 2.622 40.972 38.487 -0.228 0.000 1.280 111 N HN 0.546 nan 8.380 nan 0.000 0.489 112 I N 1.764 122.116 120.570 -0.362 0.000 2.466 112 I HA 0.238 4.407 4.170 -0.002 0.000 0.279 112 I C -0.701 175.317 176.117 -0.164 0.000 1.033 112 I CA -0.775 60.371 61.300 -0.256 0.000 1.123 112 I CB 1.593 39.475 38.000 -0.197 0.000 1.237 112 I HN 0.016 nan 8.210 nan 0.000 0.460 113 V N 5.307 125.156 119.914 -0.108 0.000 2.370 113 V HA 0.589 4.708 4.120 -0.002 0.000 0.283 113 V C 0.443 176.533 176.094 -0.006 0.000 1.023 113 V CA -0.492 61.766 62.300 -0.070 0.000 0.857 113 V CB 1.560 33.351 31.823 -0.054 0.000 0.985 113 V HN 0.772 nan 8.190 nan 0.000 0.443 114 A N 4.243 127.065 122.820 0.003 0.000 2.271 114 A HA 0.917 5.236 4.320 -0.002 0.000 0.317 114 A C 0.590 178.221 177.584 0.077 0.000 1.245 114 A CA 0.333 52.397 52.037 0.045 0.000 0.857 114 A CB 0.525 19.546 19.000 0.035 0.000 1.175 114 A HN 1.945 nan 8.150 nan 0.000 0.512 115 G N 1.848 110.711 108.800 0.105 0.000 2.610 115 G HA2 -0.044 3.915 3.960 -0.002 0.000 0.304 115 G HA3 -0.044 3.915 3.960 -0.002 0.000 0.304 115 G C -0.617 174.358 174.900 0.124 0.000 1.309 115 G CA -0.306 44.867 45.100 0.122 0.000 0.906 115 G HN 0.902 nan 8.290 nan 0.000 0.521 116 E N -0.767 119.503 120.200 0.118 0.000 2.248 116 E HA 0.598 4.947 4.350 -0.002 0.000 0.272 116 E C -0.293 176.353 176.600 0.076 0.000 1.008 116 E CA -0.706 55.753 56.400 0.099 0.000 0.856 116 E CB 1.741 31.495 29.700 0.090 0.000 1.120 116 E HN 0.412 nan 8.360 nan 0.000 0.397 117 L N 3.056 124.288 121.223 0.016 0.000 2.277 117 L HA 0.314 4.653 4.340 -0.002 0.000 0.284 117 L C -0.685 176.060 176.870 -0.209 0.000 1.028 117 L CA -0.427 54.319 54.840 -0.158 0.000 0.835 117 L CB 0.404 42.252 42.059 -0.352 0.000 1.215 117 L HN 0.317 nan 8.230 nan 0.000 0.425 118 L N 4.320 125.478 121.223 -0.108 0.000 2.268 118 L HA 0.338 4.676 4.340 -0.002 0.000 0.289 118 L C -0.556 176.252 176.870 -0.104 0.000 1.064 118 L CA -0.523 54.296 54.840 -0.034 0.000 0.824 118 L CB -0.009 42.074 42.059 0.040 0.000 1.202 118 L HN 0.406 nan 8.230 nan 0.000 0.433 119 Y N 3.825 124.169 120.300 0.073 0.000 2.359 119 Y HA 0.382 4.931 4.550 -0.002 0.000 0.330 119 Y C 0.384 176.304 175.900 0.033 0.000 1.143 119 Y CA -0.075 58.055 58.100 0.050 0.000 1.318 119 Y CB 0.699 39.133 38.460 -0.044 0.000 1.234 119 Y HN 0.387 nan 8.280 nan 0.000 0.522 120 L N 1.494 122.812 121.223 0.158 0.000 2.319 120 L HA 0.471 4.809 4.340 -0.002 0.000 0.267 120 L C -0.174 176.737 176.870 0.068 0.000 1.011 120 L CA -1.016 53.874 54.840 0.084 0.000 0.818 120 L CB 1.890 43.977 42.059 0.046 0.000 1.316 120 L HN 0.458 nan 8.230 nan 0.000 0.432 121 D N -1.186 119.239 120.400 0.042 0.000 2.423 121 D HA 0.062 4.701 4.640 -0.002 0.000 0.255 121 D C 0.238 176.549 176.300 0.018 0.000 1.174 121 D CA -0.489 53.529 54.000 0.030 0.000 1.008 121 D CB 1.676 42.490 40.800 0.022 0.000 1.101 121 D HN 0.634 nan 8.370 nan 0.000 0.516 122 D N -0.346 120.061 120.400 0.013 0.000 2.144 122 D HA -0.073 4.566 4.640 -0.002 0.000 0.200 122 D C 2.088 178.388 176.300 0.000 0.000 0.978 122 D CA 1.474 55.477 54.000 0.005 0.000 0.833 122 D CB -0.388 40.414 40.800 0.004 0.000 0.961 122 D HN 0.428 nan 8.370 nan 0.000 0.470 123 K N 0.943 121.345 120.400 0.002 0.000 2.589 123 K HA -0.041 4.278 4.320 -0.002 0.000 0.192 123 K C 0.800 177.397 176.600 -0.004 0.000 1.029 123 K CA 0.961 57.247 56.287 -0.001 0.000 1.031 123 K CB -0.650 31.851 32.500 0.001 0.000 0.821 123 K HN 0.103 nan 8.250 nan 0.000 0.502 124 D N -1.046 119.352 120.400 -0.004 0.000 3.077 124 D HA -0.121 4.517 4.640 -0.002 0.000 0.212 124 D C -0.824 175.470 176.300 -0.010 0.000 1.125 124 D CA 0.973 54.967 54.000 -0.010 0.000 0.970 124 D CB -1.739 39.049 40.800 -0.019 0.000 1.110 124 D HN 0.667 nan 8.370 nan 0.000 0.419 125 N N 0.363 119.063 118.700 0.000 0.000 2.530 125 N HA 0.294 5.032 4.740 -0.002 0.000 0.273 125 N C 0.359 175.878 175.510 0.014 0.000 1.173 125 N CA -0.018 53.034 53.050 0.003 0.000 0.967 125 N CB 0.478 38.971 38.487 0.010 0.000 1.109 125 N HN 0.265 nan 8.380 nan 0.000 0.453 126 I N 3.045 123.621 120.570 0.010 0.000 2.436 126 I HA 0.043 4.212 4.170 -0.002 0.000 0.289 126 I C 1.624 177.772 176.117 0.051 0.000 1.083 126 I CA -0.092 61.225 61.300 0.028 0.000 1.372 126 I CB 0.231 38.237 38.000 0.010 0.000 1.408 126 I HN 0.596 nan 8.210 nan 0.000 0.516 127 I N 3.471 124.089 120.570 0.079 0.000 2.947 127 I HA 0.455 4.624 4.170 -0.002 0.000 0.263 127 I C 0.901 177.083 176.117 0.108 0.000 1.130 127 I CA 0.149 61.499 61.300 0.082 0.000 1.448 127 I CB 0.225 38.267 38.000 0.071 0.000 1.222 127 I HN 0.481 nan 8.210 nan 0.000 0.453 128 A N 0.965 123.874 122.820 0.149 0.000 2.454 128 A HA 0.802 5.121 4.320 -0.002 0.000 0.302 128 A C -1.030 176.723 177.584 0.282 0.000 1.079 128 A CA -0.457 51.690 52.037 0.184 0.000 0.731 128 A CB 2.098 21.110 19.000 0.020 0.000 1.299 128 A HN 0.031 nan 8.150 nan 0.000 0.413 129 V N 1.678 121.745 119.914 0.254 0.000 2.638 129 V HA 0.518 4.637 4.120 -0.002 0.000 0.306 129 V C -0.890 175.356 176.094 0.253 0.000 1.052 129 V CA -0.640 61.793 62.300 0.221 0.000 0.885 129 V CB 1.787 33.680 31.823 0.117 0.000 0.999 129 V HN 0.889 nan 8.190 nan 0.000 0.424 130 E N 4.157 124.527 120.200 0.284 0.000 2.187 130 E HA 0.569 4.918 4.350 -0.002 0.000 0.268 130 E C -0.968 175.727 176.600 0.159 0.000 0.896 130 E CA -0.372 56.195 56.400 0.278 0.000 0.766 130 E CB 2.656 32.640 29.700 0.473 0.000 1.142 130 E HN 0.935 nan 8.360 nan 0.000 0.408 131 N N 1.180 119.934 118.700 0.090 0.000 3.316 131 N HA 0.168 4.907 4.740 -0.002 0.000 0.300 131 N C 0.948 176.483 175.510 0.042 0.000 1.567 131 N CA -0.824 52.260 53.050 0.057 0.000 0.821 131 N CB -0.021 38.447 38.487 -0.030 0.000 1.748 131 N HN 0.558 nan 8.380 nan 0.000 0.603 132 W N -0.019 121.301 121.300 0.033 0.000 2.374 132 W HA 0.023 4.682 4.660 -0.000 0.000 0.288 132 W C 0.547 177.043 176.519 -0.038 0.000 1.218 132 W CA 0.914 58.255 57.345 -0.007 0.000 1.245 132 W CB -0.568 28.890 29.460 -0.004 0.000 1.126 132 W HN 0.452 nan 8.180 nan 0.000 0.545 133 K N 0.850 120.653 120.400 -0.995 0.000 2.025 133 K HA -0.142 4.177 4.320 -0.002 0.000 0.207 133 K C 2.439 178.805 176.600 -0.390 0.000 1.049 133 K CA 2.786 58.493 56.287 -0.966 0.000 0.933 133 K CB -0.749 31.134 32.500 -1.029 0.000 0.714 133 K HN 0.206 nan 8.250 nan 0.000 0.438 134 T N -0.736 113.661 114.554 -0.261 0.000 2.867 134 T HA -0.033 4.316 4.350 -0.002 0.000 0.268 134 T C 1.401 176.015 174.700 -0.144 0.000 1.057 134 T CA 0.561 62.580 62.100 -0.135 0.000 1.136 134 T CB -0.153 68.698 68.868 -0.028 0.000 0.874 134 T HN -0.075 nan 8.240 nan 0.000 0.466 138 R N 0.153 120.587 120.500 -0.109 0.000 2.073 138 R HA -0.144 4.195 4.340 -0.002 0.000 0.234 138 R C 2.267 178.555 176.300 -0.019 0.000 1.134 138 R CA 1.474 57.528 56.100 -0.077 0.000 0.952 138 R CB -0.352 29.876 30.300 -0.121 0.000 0.850 138 R HN 0.209 nan 8.270 nan 0.000 0.433 139 Y N 1.249 121.413 120.300 -0.227 0.000 2.097 139 Y HA -0.210 4.339 4.550 -0.002 0.000 0.282 139 Y C 1.895 177.778 175.900 -0.029 0.000 1.152 139 Y CA 1.928 59.934 58.100 -0.157 0.000 1.136 139 Y CB -0.317 37.948 38.460 -0.326 0.000 0.975 139 Y HN 0.052 nan 8.280 nan 0.000 0.498 140 L N 0.046 121.221 121.223 -0.079 0.000 2.093 140 L HA -0.213 4.126 4.340 -0.002 0.000 0.208 140 L C 2.113 178.934 176.870 -0.081 0.000 1.085 140 L CA 1.104 55.877 54.840 -0.112 0.000 0.755 140 L CB -0.633 41.422 42.059 -0.007 0.000 0.904 140 L HN 0.262 nan 8.230 nan 0.000 0.435 141 N N -0.441 118.238 118.700 -0.035 0.000 2.142 141 N HA -0.229 4.510 4.740 -0.002 0.000 0.186 141 N C 1.755 177.288 175.510 0.038 0.000 1.023 141 N CA 1.281 54.325 53.050 -0.009 0.000 0.852 141 N CB -0.356 38.126 38.487 -0.008 0.000 0.998 141 N HN 0.336 nan 8.380 nan 0.000 0.424 142 Y N 1.230 121.493 120.300 -0.061 0.000 2.200 142 Y HA -0.161 4.387 4.550 -0.002 0.000 0.290 142 Y C 2.452 178.369 175.900 0.028 0.000 1.137 142 Y CA 1.187 59.297 58.100 0.017 0.000 1.163 142 Y CB -0.513 37.922 38.460 -0.042 0.000 0.988 142 Y HN 0.023 nan 8.280 nan 0.000 0.518 143 C N 0.830 120.147 119.300 0.028 0.000 2.413 143 C HA -0.170 4.289 4.460 -0.002 0.000 0.276 143 C C 2.980 177.932 174.990 -0.064 0.000 1.236 143 C CA 2.126 61.091 59.018 -0.088 0.000 1.735 143 C CB -1.521 26.056 27.740 -0.272 0.000 2.031 143 C HN 0.676 nan 8.230 nan 0.000 0.474 144 K N 0.312 120.673 120.400 -0.065 0.000 2.148 144 K HA 0.147 4.466 4.320 -0.002 0.000 0.204 144 K C 2.058 178.613 176.600 -0.074 0.000 1.050 144 K CA 1.671 57.922 56.287 -0.059 0.000 0.942 144 K CB -0.997 31.472 32.500 -0.052 0.000 0.724 144 K HN 0.603 nan 8.250 nan 0.000 0.446 145 A N 0.936 123.704 122.820 -0.087 0.000 1.902 145 A HA 0.046 4.365 4.320 -0.002 0.000 0.217 145 A C 1.521 178.917 177.584 -0.312 0.000 1.181 145 A CA 1.498 53.422 52.037 -0.187 0.000 0.623 145 A CB -0.383 18.491 19.000 -0.210 0.000 0.818 145 A HN 0.750 nan 8.150 nan 0.000 0.443 146 H N -2.374 116.534 119.070 -0.270 0.000 2.584 146 H HA 0.521 5.076 4.556 -0.002 0.000 0.299 146 H C 1.226 176.465 175.328 -0.148 0.000 1.548 146 H CA 0.146 56.050 56.048 -0.240 0.000 1.544 146 H CB 0.328 29.877 29.762 -0.354 0.000 1.732 146 H HN 0.136 nan 8.280 nan 0.000 0.813 147 G N 0.124 108.943 108.800 0.031 0.000 4.125 147 G HA2 0.308 4.267 3.960 -0.002 0.000 0.301 147 G HA3 0.308 4.267 3.960 -0.002 0.000 0.301 147 G C -0.448 174.453 174.900 0.001 0.000 1.273 147 G CA -0.160 44.939 45.100 -0.002 0.000 1.095 147 G HN 0.313 nan 8.290 nan 0.000 0.582 148 I N 0.950 121.516 120.570 -0.006 0.000 2.321 148 I HA 0.213 4.381 4.170 -0.002 0.000 0.291 148 I C 0.523 176.623 176.117 -0.028 0.000 0.998 148 I CA -1.053 60.238 61.300 -0.014 0.000 1.227 148 I CB 1.476 39.463 38.000 -0.022 0.000 1.368 148 I HN 0.030 nan 8.210 nan 0.000 0.466 149 R N 8.332 128.825 120.500 -0.011 0.000 2.351 149 R HA 0.267 4.605 4.340 -0.002 0.000 0.318 149 R C -2.436 173.863 176.300 -0.001 0.000 1.055 149 R CA -1.072 55.024 56.100 -0.007 0.000 0.968 149 R CB -0.092 30.211 30.300 0.005 0.000 0.974 149 R HN 0.468 nan 8.270 nan 0.000 0.439 150 P HA 0.277 nan 4.420 nan 0.000 0.278 150 P C -0.847 176.530 177.300 0.129 0.000 1.238 150 P CA -0.383 62.732 63.100 0.025 0.000 0.794 150 P CB 0.789 32.470 31.700 -0.032 0.000 0.955 151 K N 0.920 121.463 120.400 0.239 0.000 2.098 151 K HA 0.186 4.505 4.320 -0.002 0.000 0.257 151 K C 0.056 176.715 176.600 0.097 0.000 0.999 151 K CA -0.504 55.862 56.287 0.132 0.000 0.924 151 K CB 0.447 32.998 32.500 0.086 0.000 1.028 151 K HN 0.386 nan 8.250 nan 0.000 0.466 152 D N 2.894 123.302 120.400 0.013 0.000 2.483 152 D HA 0.066 4.705 4.640 -0.002 0.000 0.220 152 D C 0.595 176.824 176.300 -0.119 0.000 1.173 152 D CA 0.061 54.040 54.000 -0.035 0.000 0.964 152 D CB 0.113 40.892 40.800 -0.035 0.000 1.046 152 D HN 0.389 nan 8.370 nan 0.000 0.517 153 L N 1.931 123.045 121.223 -0.181 0.000 2.478 153 L HA 0.006 4.345 4.340 -0.002 0.000 0.223 153 L C 2.572 179.260 176.870 -0.304 0.000 1.140 153 L CA 0.683 55.361 54.840 -0.269 0.000 0.842 153 L CB -0.457 41.373 42.059 -0.382 0.000 0.953 153 L HN 0.337 nan 8.230 nan 0.000 0.452 154 S N 0.491 116.044 115.700 -0.244 0.000 2.368 154 S HA -0.081 4.388 4.470 -0.002 0.000 0.224 154 S C 1.375 175.755 174.600 -0.366 0.000 1.029 154 S CA 1.514 59.550 58.200 -0.274 0.000 0.988 154 S CB -0.493 62.604 63.200 -0.171 0.000 0.838 154 S HN 0.463 nan 8.310 nan 0.000 0.462 155 T N -1.348 113.031 114.554 -0.291 0.000 2.874 155 T HA 0.625 4.974 4.350 -0.002 0.000 0.281 155 T C -0.514 173.933 174.700 -0.421 0.000 0.994 155 T CA -0.588 61.369 62.100 -0.237 0.000 1.015 155 T CB 0.607 69.429 68.868 -0.076 0.000 1.028 155 T HN 0.110 nan 8.240 nan 0.000 0.523 156 F N 0.980 120.917 119.950 -0.021 0.000 2.310 156 F HA 0.572 5.097 4.527 -0.002 0.000 0.365 156 F C 0.611 176.410 175.800 -0.001 0.000 1.080 156 F CA -0.659 57.336 58.000 -0.008 0.000 1.187 156 F CB 0.541 39.537 39.000 -0.007 0.000 1.465 156 F HN 0.838 nan 8.300 nan 0.000 0.496 157 E N 0.000 120.252 120.200 0.087 0.000 2.725 157 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 157 E CA 0.000 56.436 56.400 0.060 0.000 0.976 157 E CB 0.000 29.719 29.700 0.032 0.000 0.812 157 E HN 0.000 nan 8.360 nan 0.000 0.440