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 2f22_1_A DATA FIRST_RESID 0 DATA SEQUENCE GXDTNGVLYA ANXTNALAKE IPESKWDIQL IPELGTLRKL FIHIVRVRDV DATA SEQUENCE YRDGLKTGSI KFPGRLASDE HRLLDELERS XEELVFEFKQ TTFNSIKXGE DATA SEQUENCE NYLSIXELLG TVIQHEGIHQ GQYYVALKQS GINLPKQWVQ DW 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.967 3.960 0.011 0.000 0.244 0 G C 0.000 174.898 174.900 -0.003 0.000 0.946 0 G CA 0.000 45.088 45.100 -0.020 0.000 0.502 3 T N 0.068 114.594 114.554 -0.047 0.000 3.163 3 T HA 0.118 4.475 4.350 0.011 0.000 0.252 3 T C 1.192 175.874 174.700 -0.030 0.000 1.056 3 T CA -0.266 61.788 62.100 -0.077 0.000 0.947 3 T CB -0.065 68.790 68.868 -0.021 0.000 1.016 3 T HN 0.127 nan 8.240 nan 0.000 0.554 4 N N 1.985 120.679 118.700 -0.009 0.000 2.364 4 N HA 0.007 4.754 4.740 0.011 0.000 0.183 4 N C 2.083 177.625 175.510 0.054 0.000 1.022 4 N CA 1.204 54.272 53.050 0.030 0.000 0.883 4 N CB -0.652 37.848 38.487 0.021 0.000 0.965 4 N HN 0.654 nan 8.380 nan 0.000 0.438 5 G N 0.318 109.123 108.800 0.010 0.000 2.408 5 G HA2 -0.142 3.824 3.960 0.011 0.000 0.217 5 G HA3 -0.142 3.824 3.960 0.011 0.000 0.217 5 G C 1.676 176.613 174.900 0.062 0.000 1.150 5 G CA 0.530 45.653 45.100 0.038 0.000 0.776 5 G HN 0.182 nan 8.290 nan 0.000 0.542 6 V N 0.719 120.625 119.914 -0.013 0.000 2.295 6 V HA -0.131 3.996 4.120 0.011 0.000 0.246 6 V C 2.677 178.814 176.094 0.072 0.000 1.049 6 V CA 1.618 63.920 62.300 0.004 0.000 1.024 6 V CB -0.496 31.286 31.823 -0.068 0.000 0.648 6 V HN 0.346 nan 8.190 nan 0.000 0.447 7 L N -0.537 120.735 121.223 0.081 0.000 1.989 7 L HA -0.240 4.107 4.340 0.011 0.000 0.211 7 L C 2.338 179.275 176.870 0.113 0.000 1.071 7 L CA 2.317 57.215 54.840 0.096 0.000 0.749 7 L CB -0.869 41.248 42.059 0.097 0.000 0.890 7 L HN 0.450 nan 8.230 nan 0.000 0.431 8 Y N -0.015 120.314 120.300 0.048 0.000 2.128 8 Y HA -0.258 4.298 4.550 0.011 0.000 0.284 8 Y C 2.361 178.309 175.900 0.080 0.000 1.154 8 Y CA 1.965 60.108 58.100 0.072 0.000 1.149 8 Y CB -0.634 37.872 38.460 0.076 0.000 0.976 8 Y HN 0.283 nan 8.280 nan 0.000 0.505 9 A N 0.332 123.219 122.820 0.112 0.000 1.877 9 A HA -0.125 4.202 4.320 0.011 0.000 0.216 9 A C 2.424 179.984 177.584 -0.040 0.000 1.186 9 A CA 2.046 54.095 52.037 0.020 0.000 0.620 9 A CB -1.543 17.503 19.000 0.076 0.000 0.822 9 A HN 0.597 nan 8.150 nan 0.000 0.443 10 A N -0.110 122.717 122.820 0.012 0.000 1.898 10 A HA -0.071 4.255 4.320 0.011 0.000 0.216 10 A C 1.419 178.992 177.584 -0.018 0.000 1.181 10 A CA 0.947 52.997 52.037 0.021 0.000 0.620 10 A CB -0.621 18.416 19.000 0.061 0.000 0.819 10 A HN 0.543 nan 8.150 nan 0.000 0.442 14 N N 2.552 121.241 118.700 -0.017 0.000 2.364 14 N HA 0.079 4.825 4.740 0.011 0.000 0.183 14 N C 1.867 177.305 175.510 -0.122 0.000 1.022 14 N CA 1.275 54.250 53.050 -0.125 0.000 0.883 14 N CB -0.369 38.060 38.487 -0.097 0.000 0.965 14 N HN 0.591 nan 8.380 nan 0.000 0.438 15 A N 0.818 123.631 122.820 -0.012 0.000 2.024 15 A HA -0.083 4.244 4.320 0.011 0.000 0.220 15 A C 2.255 179.758 177.584 -0.136 0.000 1.164 15 A CA 0.823 52.841 52.037 -0.032 0.000 0.643 15 A CB -0.615 18.423 19.000 0.063 0.000 0.806 15 A HN 0.240 nan 8.150 nan 0.000 0.451 16 L N -1.059 120.072 121.223 -0.153 0.000 2.046 16 L HA -0.193 4.154 4.340 0.011 0.000 0.208 16 L C 3.020 179.828 176.870 -0.103 0.000 1.077 16 L CA 1.216 55.965 54.840 -0.152 0.000 0.747 16 L CB -0.438 41.619 42.059 -0.003 0.000 0.896 16 L HN 0.421 nan 8.230 nan 0.000 0.432 17 A N -0.427 122.142 122.820 -0.419 0.000 2.016 17 A HA -0.125 4.201 4.320 0.011 0.000 0.217 17 A C 2.265 179.845 177.584 -0.006 0.000 1.162 17 A CA 1.046 52.784 52.037 -0.499 0.000 0.662 17 A CB -0.197 18.107 19.000 -1.160 0.000 0.812 17 A HN 0.300 nan 8.150 nan 0.000 0.450 18 K N -0.411 119.953 120.400 -0.060 0.000 2.103 18 K HA -0.069 4.257 4.320 0.011 0.000 0.204 18 K C 1.544 178.169 176.600 0.042 0.000 1.052 18 K CA 1.501 57.792 56.287 0.006 0.000 0.945 18 K CB -0.012 32.476 32.500 -0.020 0.000 0.722 18 K HN 0.580 nan 8.250 nan 0.000 0.443 19 E N -0.152 120.064 120.200 0.026 0.000 2.330 19 E HA 0.077 4.433 4.350 0.011 0.000 0.200 19 E C 0.026 176.662 176.600 0.059 0.000 0.922 19 E CA -0.067 56.343 56.400 0.017 0.000 0.935 19 E CB 0.614 30.286 29.700 -0.047 0.000 0.917 19 E HN 0.053 nan 8.360 nan 0.000 0.491 20 I N 4.354 125.004 120.570 0.134 0.000 2.396 20 I HA 0.153 4.330 4.170 0.011 0.000 0.289 20 I C -2.239 174.065 176.117 0.312 0.000 1.056 20 I CA -3.146 58.277 61.300 0.206 0.000 1.365 20 I CB -0.238 37.912 38.000 0.249 0.000 1.407 20 I HN -0.191 nan 8.210 nan 0.000 0.509 21 P HA -0.010 nan 4.420 nan 0.000 0.266 21 P C 0.764 177.908 177.300 -0.261 0.000 1.195 21 P CA -0.041 63.038 63.100 -0.034 0.000 0.768 21 P CB 1.006 32.676 31.700 -0.051 0.000 0.838 22 E N 2.443 122.226 120.200 -0.694 0.000 2.265 22 E HA -0.150 4.207 4.350 0.011 0.000 0.196 22 E C 1.354 177.514 176.600 -0.734 0.000 0.996 22 E CA 1.499 56.985 56.400 -1.524 0.000 0.832 22 E CB -0.163 28.714 29.700 -1.372 0.000 0.756 22 E HN 0.493 nan 8.360 nan 0.000 0.491 23 S N 0.115 115.599 115.700 -0.361 0.000 2.465 23 S HA -0.100 4.377 4.470 0.011 0.000 0.241 23 S C 1.593 176.146 174.600 -0.078 0.000 1.000 23 S CA 0.875 58.970 58.200 -0.175 0.000 0.964 23 S CB -0.141 62.991 63.200 -0.113 0.000 0.763 23 S HN 0.182 nan 8.310 nan 0.000 0.512 24 K N -0.802 119.579 120.400 -0.032 0.000 2.358 24 K HA 0.182 4.509 4.320 0.011 0.000 0.200 24 K C 0.395 177.144 176.600 0.248 0.000 1.030 24 K CA -0.198 56.149 56.287 0.100 0.000 1.097 24 K CB 0.101 32.671 32.500 0.117 0.000 0.862 24 K HN 0.376 nan 8.250 nan 0.000 0.534 25 W N 1.453 122.749 121.300 -0.006 0.000 2.800 25 W HA 0.010 4.677 4.660 0.012 0.000 0.249 25 W C 0.498 176.981 176.519 -0.059 0.000 1.294 25 W CA 0.173 57.495 57.345 -0.038 0.000 1.402 25 W CB 0.015 29.483 29.460 0.013 0.000 1.126 25 W HN 0.047 nan 8.180 nan 0.000 0.652 26 D N -0.293 120.210 120.400 0.171 0.000 2.395 26 D HA 0.128 4.775 4.640 0.011 0.000 0.213 26 D C 0.462 176.794 176.300 0.053 0.000 1.110 26 D CA 0.140 54.193 54.000 0.087 0.000 0.835 26 D CB 0.657 41.498 40.800 0.068 0.000 0.965 26 D HN 0.049 nan 8.370 nan 0.000 0.505 27 I N 1.626 122.231 120.570 0.060 0.000 2.556 27 I HA -0.053 4.123 4.170 0.011 0.000 0.284 27 I C 0.817 176.949 176.117 0.025 0.000 1.114 27 I CA -0.140 61.182 61.300 0.037 0.000 1.418 27 I CB 0.647 38.670 38.000 0.039 0.000 1.394 27 I HN -0.327 nan 8.210 nan 0.000 0.552 28 Q N 6.276 126.083 119.800 0.011 0.000 2.381 28 Q HA 0.159 4.506 4.340 0.011 0.000 0.243 28 Q C 0.380 176.377 176.000 -0.006 0.000 1.154 28 Q CA 0.249 56.052 55.803 0.001 0.000 0.899 28 Q CB 0.515 29.250 28.738 -0.005 0.000 1.396 28 Q HN 0.623 nan 8.270 nan 0.000 0.485 29 L N 3.841 125.060 121.223 -0.006 0.000 1.976 29 L HA -0.023 4.324 4.340 0.011 0.000 0.209 29 L C 1.031 177.875 176.870 -0.043 0.000 1.071 29 L CA 1.062 55.890 54.840 -0.019 0.000 0.746 29 L CB -0.549 41.501 42.059 -0.016 0.000 0.890 29 L HN 0.653 nan 8.230 nan 0.000 0.432 30 I N -5.934 114.597 120.570 -0.066 0.000 2.894 30 I HA 0.323 4.500 4.170 0.011 0.000 0.302 30 I C -2.298 173.781 176.117 -0.062 0.000 1.188 30 I CA -2.087 59.172 61.300 -0.068 0.000 1.014 30 I CB 1.973 39.919 38.000 -0.090 0.000 1.242 30 I HN -0.276 nan 8.210 nan 0.000 0.430 31 P HA -0.027 nan 4.420 nan 0.000 0.223 31 P C 0.773 178.044 177.300 -0.047 0.000 1.151 31 P CA 1.158 64.234 63.100 -0.040 0.000 0.787 31 P CB 0.182 31.863 31.700 -0.031 0.000 0.788 32 E N -0.724 119.439 120.200 -0.062 0.000 2.478 32 E HA 0.076 4.432 4.350 0.011 0.000 0.198 32 E C 0.632 177.187 176.600 -0.075 0.000 1.046 32 E CA 0.509 56.871 56.400 -0.063 0.000 0.870 32 E CB -0.245 29.415 29.700 -0.066 0.000 0.818 32 E HN 0.306 nan 8.360 nan 0.000 0.527 33 L N -1.103 120.063 121.223 -0.096 0.000 2.376 33 L HA 0.531 4.877 4.340 0.011 0.000 0.258 33 L C 0.691 177.543 176.870 -0.030 0.000 1.013 33 L CA -1.470 53.313 54.840 -0.095 0.000 0.822 33 L CB 1.786 43.665 42.059 -0.300 0.000 1.388 33 L HN -0.039 nan 8.230 nan 0.000 0.413 34 G N 0.077 108.894 108.800 0.029 0.000 2.664 34 G HA2 0.334 4.300 3.960 0.011 0.000 0.242 34 G HA3 0.334 4.300 3.960 0.011 0.000 0.242 34 G C 0.290 175.225 174.900 0.059 0.000 1.225 34 G CA -0.007 45.107 45.100 0.023 0.000 0.849 34 G HN 0.677 nan 8.290 nan 0.000 0.581 35 T N -0.640 113.912 114.554 -0.004 0.000 2.791 35 T HA 0.034 4.391 4.350 0.011 0.000 0.323 35 T C 1.786 176.390 174.700 -0.161 0.000 1.082 35 T CA -0.294 61.790 62.100 -0.026 0.000 1.084 35 T CB 0.534 69.385 68.868 -0.028 0.000 0.992 35 T HN 0.276 nan 8.240 nan 0.000 0.547 36 L N 0.218 121.277 121.223 -0.275 0.000 2.042 36 L HA -0.092 4.255 4.340 0.011 0.000 0.210 36 L C 3.250 179.391 176.870 -1.216 0.000 1.076 36 L CA 1.726 56.053 54.840 -0.855 0.000 0.749 36 L CB -0.568 40.983 42.059 -0.845 0.000 0.893 36 L HN 0.764 nan 8.230 nan 0.000 0.432 37 R N 0.555 120.717 120.500 -0.564 0.000 2.081 37 R HA -0.195 4.151 4.340 0.011 0.000 0.235 37 R C 2.309 178.455 176.300 -0.256 0.000 1.131 37 R CA 1.593 57.509 56.100 -0.307 0.000 0.960 37 R CB -0.027 30.311 30.300 0.064 0.000 0.856 37 R HN 0.287 nan 8.270 nan 0.000 0.436 38 K N 0.263 120.542 120.400 -0.201 0.000 2.097 38 K HA -0.170 4.157 4.320 0.011 0.000 0.206 38 K C 2.066 178.566 176.600 -0.166 0.000 1.049 38 K CA 1.265 57.478 56.287 -0.122 0.000 0.933 38 K CB -0.255 32.198 32.500 -0.078 0.000 0.717 38 K HN 0.115 nan 8.250 nan 0.000 0.442 39 L N 0.662 121.676 121.223 -0.348 0.000 2.012 39 L HA -0.170 4.176 4.340 0.011 0.000 0.210 39 L C 1.888 178.641 176.870 -0.194 0.000 1.073 39 L CA 1.789 56.394 54.840 -0.392 0.000 0.748 39 L CB -0.478 41.101 42.059 -0.800 0.000 0.891 39 L HN 0.001 nan 8.230 nan 0.000 0.431 40 F N -0.135 119.653 119.950 -0.271 0.000 2.134 40 F HA -0.135 4.398 4.527 0.010 0.000 0.299 40 F C 2.459 178.183 175.800 -0.126 0.000 1.097 40 F CA 1.055 58.907 58.000 -0.247 0.000 1.264 40 F CB -1.189 37.592 39.000 -0.365 0.000 1.001 40 F HN 0.063 nan 8.300 nan 0.000 0.479 41 I N -0.543 120.083 120.570 0.093 0.000 2.208 41 I HA -0.356 3.820 4.170 0.011 0.000 0.245 41 I C 2.584 178.749 176.117 0.079 0.000 1.097 41 I CA 1.890 63.235 61.300 0.075 0.000 1.363 41 I CB -0.589 37.447 38.000 0.060 0.000 1.051 41 I HN 0.163 nan 8.210 nan 0.000 0.413 42 H N 1.176 120.233 119.070 -0.022 0.000 2.321 42 H HA -0.155 4.407 4.556 0.011 0.000 0.300 42 H C 2.146 177.497 175.328 0.038 0.000 1.087 42 H CA 1.830 57.874 56.048 -0.007 0.000 1.319 42 H CB 0.074 29.800 29.762 -0.061 0.000 1.379 42 H HN 0.099 nan 8.280 nan 0.000 0.501 43 I N 0.047 120.586 120.570 -0.052 0.000 2.179 43 I HA -0.227 3.950 4.170 0.011 0.000 0.242 43 I C 2.438 178.535 176.117 -0.032 0.000 1.088 43 I CA 0.957 62.231 61.300 -0.043 0.000 1.357 43 I CB -1.015 37.000 38.000 0.026 0.000 1.051 43 I HN 0.241 nan 8.210 nan 0.000 0.409 44 V N 1.095 121.000 119.914 -0.016 0.000 2.287 44 V HA -0.297 3.829 4.120 0.011 0.000 0.248 44 V C 2.780 178.845 176.094 -0.048 0.000 1.053 44 V CA 2.173 64.461 62.300 -0.020 0.000 1.027 44 V CB -0.855 30.965 31.823 -0.005 0.000 0.646 44 V HN 0.413 nan 8.190 nan 0.000 0.447 45 R N -0.162 120.303 120.500 -0.059 0.000 2.083 45 R HA -0.155 4.192 4.340 0.011 0.000 0.237 45 R C 2.176 178.386 176.300 -0.150 0.000 1.137 45 R CA 2.022 58.076 56.100 -0.077 0.000 0.951 45 R CB -0.369 29.912 30.300 -0.031 0.000 0.851 45 R HN 0.386 nan 8.270 nan 0.000 0.434 46 V N 0.941 120.732 119.914 -0.206 0.000 2.379 46 V HA -0.160 3.967 4.120 0.011 0.000 0.245 46 V C 2.424 178.299 176.094 -0.365 0.000 1.044 46 V CA 1.830 63.942 62.300 -0.314 0.000 1.036 46 V CB -0.508 31.111 31.823 -0.340 0.000 0.664 46 V HN 0.377 nan 8.190 nan 0.000 0.453 47 R N 0.062 120.508 120.500 -0.090 0.000 2.091 47 R HA -0.171 4.175 4.340 0.011 0.000 0.238 47 R C 2.060 178.345 176.300 -0.025 0.000 1.136 47 R CA 1.808 57.946 56.100 0.062 0.000 0.959 47 R CB -0.420 29.939 30.300 0.100 0.000 0.856 47 R HN 0.495 nan 8.270 nan 0.000 0.437 48 D N -0.006 120.340 120.400 -0.090 0.000 2.144 48 D HA -0.100 4.546 4.640 0.011 0.000 0.200 48 D C 1.937 178.129 176.300 -0.179 0.000 0.978 48 D CA 0.847 54.785 54.000 -0.104 0.000 0.833 48 D CB -0.119 40.626 40.800 -0.092 0.000 0.961 48 D HN -0.003 nan 8.370 nan 0.000 0.470 49 V N 0.748 120.474 119.914 -0.313 0.000 2.295 49 V HA -0.274 3.853 4.120 0.011 0.000 0.246 49 V C 2.079 177.937 176.094 -0.392 0.000 1.049 49 V CA 1.444 63.451 62.300 -0.488 0.000 1.024 49 V CB -0.631 30.647 31.823 -0.909 0.000 0.648 49 V HN 0.163 nan 8.190 nan 0.000 0.447 50 Y N 0.259 120.410 120.300 -0.249 0.000 2.242 50 Y HA -0.149 4.406 4.550 0.008 0.000 0.291 50 Y C 2.627 178.380 175.900 -0.244 0.000 1.137 50 Y CA 1.514 59.486 58.100 -0.212 0.000 1.181 50 Y CB -0.722 37.678 38.460 -0.100 0.000 0.989 50 Y HN 0.139 nan 8.280 nan 0.000 0.527 51 R N 0.556 121.030 120.500 -0.044 0.000 2.073 51 R HA -0.188 4.159 4.340 0.011 0.000 0.234 51 R C 2.146 178.380 176.300 -0.110 0.000 1.134 51 R CA 1.889 57.932 56.100 -0.094 0.000 0.952 51 R CB -0.523 29.754 30.300 -0.039 0.000 0.850 51 R HN 0.383 nan 8.270 nan 0.000 0.433 52 D N -0.714 119.612 120.400 -0.123 0.000 2.144 52 D HA -0.124 4.523 4.640 0.011 0.000 0.199 52 D C 1.642 177.843 176.300 -0.166 0.000 0.984 52 D CA 1.487 55.410 54.000 -0.129 0.000 0.834 52 D CB -0.178 40.536 40.800 -0.144 0.000 0.955 52 D HN 0.453 nan 8.370 nan 0.000 0.465 53 G N 1.078 109.762 108.800 -0.193 0.000 2.418 53 G HA2 -0.200 3.767 3.960 0.011 0.000 0.217 53 G HA3 -0.200 3.767 3.960 0.011 0.000 0.217 53 G C 1.996 176.722 174.900 -0.290 0.000 1.158 53 G CA 0.475 45.437 45.100 -0.231 0.000 0.771 53 G HN 0.331 nan 8.290 nan 0.000 0.545 54 L N -0.197 120.884 121.223 -0.236 0.000 2.201 54 L HA 0.059 4.406 4.340 0.011 0.000 0.212 54 L C 2.708 179.535 176.870 -0.071 0.000 1.105 54 L CA 1.169 55.887 54.840 -0.203 0.000 0.775 54 L CB -0.143 41.746 42.059 -0.284 0.000 0.913 54 L HN 0.197 nan 8.230 nan 0.000 0.440 55 K N -0.500 119.862 120.400 -0.063 0.000 2.186 55 K HA -0.074 4.253 4.320 0.011 0.000 0.202 55 K C 1.846 178.509 176.600 0.105 0.000 1.052 55 K CA 1.512 57.836 56.287 0.062 0.000 0.965 55 K CB 0.258 32.780 32.500 0.037 0.000 0.746 55 K HN 0.350 nan 8.250 nan 0.000 0.457 56 T N -5.024 109.456 114.554 -0.123 0.000 2.959 56 T HA 0.266 4.622 4.350 0.011 0.000 0.254 56 T C 1.214 175.639 174.700 -0.458 0.000 1.003 56 T CA 0.446 62.478 62.100 -0.114 0.000 0.950 56 T CB 0.992 69.805 68.868 -0.092 0.000 1.090 56 T HN 0.258 nan 8.240 nan 0.000 0.503 57 G N 1.451 109.625 108.800 -1.043 0.000 2.176 57 G HA2 -0.151 3.815 3.960 0.011 0.000 0.232 57 G HA3 -0.151 3.815 3.960 0.011 0.000 0.232 57 G C 0.146 174.761 174.900 -0.475 0.000 0.986 57 G CA 0.189 44.540 45.100 -1.248 0.000 0.643 57 G HN 1.606 nan 8.290 nan 0.000 0.522 58 S N -0.573 114.933 115.700 -0.323 0.000 2.575 58 S HA 0.763 5.239 4.470 0.011 0.000 0.278 58 S C -0.511 173.970 174.600 -0.200 0.000 1.139 58 S CA -0.895 57.182 58.200 -0.206 0.000 0.954 58 S CB 2.249 65.365 63.200 -0.140 0.000 1.054 58 S HN 0.609 nan 8.310 nan 0.000 0.483 59 I N 2.612 123.076 120.570 -0.177 0.000 2.371 59 I HA 0.303 4.480 4.170 0.011 0.000 0.290 59 I C 0.191 176.169 176.117 -0.231 0.000 1.028 59 I CA -0.184 60.983 61.300 -0.222 0.000 1.345 59 I CB 1.035 38.957 38.000 -0.131 0.000 1.407 59 I HN 0.620 nan 8.210 nan 0.000 0.501 60 K N 7.152 127.351 120.400 -0.335 0.000 2.606 60 K HA 0.350 4.677 4.320 0.011 0.000 0.196 60 K C -0.993 175.436 176.600 -0.285 0.000 1.048 60 K CA -0.502 55.648 56.287 -0.228 0.000 1.017 60 K CB 0.645 33.046 32.500 -0.164 0.000 1.413 60 K HN 0.260 nan 8.250 nan 0.000 0.568 61 F N 2.294 122.193 119.950 -0.085 0.000 2.450 61 F HA 0.101 4.638 4.527 0.016 0.000 0.339 61 F C -0.174 175.594 175.800 -0.054 0.000 1.146 61 F CA -1.435 56.516 58.000 -0.082 0.000 1.267 61 F CB 0.221 39.175 39.000 -0.076 0.000 1.178 61 F HN 0.364 nan 8.300 nan 0.000 0.585 62 P HA 0.202 nan 4.420 nan 0.000 0.227 62 P C 0.456 177.835 177.300 0.132 0.000 1.161 62 P CA 1.150 64.385 63.100 0.224 0.000 0.788 62 P CB 0.161 31.934 31.700 0.121 0.000 0.822 63 G N -0.031 108.769 108.800 0.000 0.000 2.428 63 G HA2 -0.112 3.855 3.960 0.011 0.000 0.202 63 G HA3 -0.112 3.855 3.960 0.011 0.000 0.202 63 G C -1.033 173.847 174.900 -0.033 0.000 1.247 63 G CA -0.867 44.191 45.100 -0.070 0.000 1.020 63 G HN 0.315 nan 8.290 nan 0.000 0.529 64 R N -0.711 119.766 120.500 -0.039 0.000 2.573 64 R HA 0.632 4.978 4.340 0.011 0.000 0.272 64 R C 0.113 176.413 176.300 -0.000 0.000 1.009 64 R CA -0.873 55.214 56.100 -0.022 0.000 1.059 64 R CB 0.829 31.110 30.300 -0.031 0.000 1.112 64 R HN 0.390 nan 8.270 nan 0.000 0.517 65 L N 1.620 122.847 121.223 0.006 0.000 2.499 65 L HA 0.039 4.385 4.340 0.011 0.000 0.281 65 L C 0.636 177.519 176.870 0.022 0.000 1.234 65 L CA 0.654 55.504 54.840 0.017 0.000 0.839 65 L CB 0.050 42.119 42.059 0.016 0.000 1.104 65 L HN 0.725 nan 8.230 nan 0.000 0.500 66 A N 1.915 124.754 122.820 0.032 0.000 2.462 66 A HA 0.294 4.621 4.320 0.011 0.000 0.243 66 A C 0.552 178.166 177.584 0.050 0.000 1.076 66 A CA -0.117 51.946 52.037 0.042 0.000 0.773 66 A CB 0.022 19.053 19.000 0.051 0.000 1.010 66 A HN 0.683 nan 8.150 nan 0.000 0.493 67 S N 0.312 116.054 115.700 0.069 0.000 2.549 67 S HA 0.070 4.546 4.470 0.011 0.000 0.286 67 S C 0.315 174.956 174.600 0.069 0.000 1.314 67 S CA -0.216 58.041 58.200 0.095 0.000 1.062 67 S CB 0.055 63.370 63.200 0.192 0.000 0.865 67 S HN 0.592 nan 8.310 nan 0.000 0.498 68 D N 3.464 123.886 120.400 0.037 0.000 2.349 68 D HA 0.179 4.825 4.640 0.011 0.000 0.214 68 D C 1.771 178.047 176.300 -0.040 0.000 1.063 68 D CA 0.704 54.710 54.000 0.010 0.000 0.847 68 D CB 0.275 41.077 40.800 0.003 0.000 0.933 68 D HN 0.793 nan 8.370 nan 0.000 0.513 69 E N 0.070 120.214 120.200 -0.093 0.000 2.307 69 E HA 0.038 4.395 4.350 0.011 0.000 0.195 69 E C 0.169 176.466 176.600 -0.506 0.000 0.975 69 E CA 0.526 56.731 56.400 -0.325 0.000 0.878 69 E CB -0.205 29.214 29.700 -0.469 0.000 0.845 69 E HN 0.388 nan 8.360 nan 0.000 0.488 70 H N -1.267 117.815 119.070 0.019 0.000 2.690 70 H HA 0.626 5.188 4.556 0.011 0.000 0.368 70 H C -0.268 175.083 175.328 0.038 0.000 1.150 70 H CA -0.884 55.177 56.048 0.022 0.000 1.174 70 H CB 1.781 31.552 29.762 0.013 0.000 1.684 70 H HN 0.107 nan 8.280 nan 0.000 0.538 71 R N 1.105 121.700 120.500 0.158 0.000 2.583 71 R HA 0.196 4.542 4.340 0.011 0.000 0.268 71 R C 0.859 177.245 176.300 0.144 0.000 1.101 71 R CA -0.483 55.701 56.100 0.140 0.000 1.180 71 R CB 0.811 31.180 30.300 0.116 0.000 1.128 71 R HN 0.561 nan 8.270 nan 0.000 0.568 72 L N 1.165 122.500 121.223 0.186 0.000 2.109 72 L HA -0.167 4.180 4.340 0.011 0.000 0.207 72 L C 2.219 179.077 176.870 -0.019 0.000 1.086 72 L CA 0.674 55.578 54.840 0.107 0.000 0.760 72 L CB -0.270 41.881 42.059 0.153 0.000 0.910 72 L HN 0.543 nan 8.230 nan 0.000 0.437 73 L N 0.232 121.467 121.223 0.019 0.000 2.046 73 L HA -0.249 4.098 4.340 0.011 0.000 0.208 73 L C 2.155 179.002 176.870 -0.038 0.000 1.077 73 L CA 1.944 56.745 54.840 -0.063 0.000 0.747 73 L CB -0.721 41.338 42.059 -0.001 0.000 0.896 73 L HN 0.249 nan 8.230 nan 0.000 0.432 74 D N -0.600 119.807 120.400 0.011 0.000 2.116 74 D HA -0.236 4.411 4.640 0.011 0.000 0.193 74 D C 1.945 178.230 176.300 -0.025 0.000 0.998 74 D CA 1.491 55.495 54.000 0.007 0.000 0.836 74 D CB 0.033 40.864 40.800 0.051 0.000 0.951 74 D HN 0.425 nan 8.370 nan 0.000 0.449 75 E N -0.166 120.026 120.200 -0.014 0.000 2.106 75 E HA -0.087 4.269 4.350 0.011 0.000 0.192 75 E C 2.519 179.090 176.600 -0.048 0.000 0.984 75 E CA 0.212 56.591 56.400 -0.035 0.000 0.806 75 E CB -0.206 29.496 29.700 0.004 0.000 0.750 75 E HN 0.419 nan 8.360 nan 0.000 0.458 76 L N 0.827 122.007 121.223 -0.072 0.000 2.046 76 L HA -0.201 4.146 4.340 0.011 0.000 0.208 76 L C 2.355 179.191 176.870 -0.056 0.000 1.077 76 L CA 1.340 56.127 54.840 -0.089 0.000 0.747 76 L CB -0.275 41.671 42.059 -0.187 0.000 0.896 76 L HN 0.094 nan 8.230 nan 0.000 0.432 77 E N -0.537 119.631 120.200 -0.053 0.000 2.072 77 E HA -0.223 4.133 4.350 0.011 0.000 0.190 77 E C 2.251 178.838 176.600 -0.020 0.000 0.982 77 E CA 0.686 57.068 56.400 -0.029 0.000 0.803 77 E CB -0.099 29.586 29.700 -0.025 0.000 0.755 77 E HN 0.300 nan 8.360 nan 0.000 0.453 78 R N 1.649 122.126 120.500 -0.038 0.000 2.080 78 R HA -0.109 4.238 4.340 0.011 0.000 0.236 78 R C 1.387 177.671 176.300 -0.027 0.000 1.137 78 R CA 1.469 57.540 56.100 -0.049 0.000 0.943 78 R CB -0.320 29.922 30.300 -0.095 0.000 0.846 78 R HN 0.155 nan 8.270 nan 0.000 0.431 82 E N 1.063 121.307 120.200 0.074 0.000 2.152 82 E HA -0.122 4.235 4.350 0.011 0.000 0.192 82 E C 1.922 178.617 176.600 0.157 0.000 0.983 82 E CA 0.867 57.318 56.400 0.085 0.000 0.818 82 E CB 0.205 29.907 29.700 0.002 0.000 0.758 82 E HN 0.045 nan 8.360 nan 0.000 0.467 83 L N 0.705 122.012 121.223 0.139 0.000 2.027 83 L HA -0.123 4.223 4.340 0.011 0.000 0.206 83 L C 2.204 179.234 176.870 0.267 0.000 1.074 83 L CA 1.284 56.218 54.840 0.156 0.000 0.745 83 L CB -0.391 41.779 42.059 0.185 0.000 0.898 83 L HN -0.089 nan 8.230 nan 0.000 0.433 84 V N -0.264 119.816 119.914 0.276 0.000 2.282 84 V HA -0.353 3.774 4.120 0.011 0.000 0.249 84 V C 2.376 178.623 176.094 0.255 0.000 1.057 84 V CA 2.350 64.817 62.300 0.278 0.000 1.032 84 V CB -0.895 31.041 31.823 0.188 0.000 0.645 84 V HN 0.573 nan 8.190 nan 0.000 0.447 85 F N 1.194 121.207 119.950 0.104 0.000 2.095 85 F HA -0.241 4.290 4.527 0.008 0.000 0.298 85 F C 2.392 178.235 175.800 0.073 0.000 1.104 85 F CA 2.392 60.436 58.000 0.074 0.000 1.232 85 F CB -0.160 38.866 39.000 0.042 0.000 0.987 85 F HN 0.149 nan 8.300 nan 0.000 0.475 86 E N -0.236 120.079 120.200 0.192 0.000 2.152 86 E HA -0.138 4.218 4.350 0.011 0.000 0.192 86 E C 1.985 178.542 176.600 -0.072 0.000 0.983 86 E CA 1.178 57.600 56.400 0.037 0.000 0.818 86 E CB -0.547 29.181 29.700 0.046 0.000 0.758 86 E HN 0.447 nan 8.360 nan 0.000 0.467 87 F N 0.964 120.912 119.950 -0.004 0.000 2.161 87 F HA -0.148 4.390 4.527 0.017 0.000 0.300 87 F C 1.998 177.757 175.800 -0.069 0.000 1.089 87 F CA 1.342 59.330 58.000 -0.020 0.000 1.282 87 F CB -0.084 38.913 39.000 -0.005 0.000 1.010 87 F HN -0.007 nan 8.300 nan 0.000 0.485 88 K N -0.772 119.652 120.400 0.040 0.000 2.103 88 K HA -0.173 4.154 4.320 0.011 0.000 0.204 88 K C 1.986 178.487 176.600 -0.165 0.000 1.052 88 K CA 1.154 57.394 56.287 -0.079 0.000 0.945 88 K CB -0.199 32.210 32.500 -0.152 0.000 0.722 88 K HN 0.143 nan 8.250 nan 0.000 0.443 89 Q N 1.003 120.626 119.800 -0.295 0.000 2.269 89 Q HA -0.012 4.335 4.340 0.011 0.000 0.201 89 Q C 0.441 176.388 176.000 -0.088 0.000 0.946 89 Q CA 0.718 56.355 55.803 -0.277 0.000 0.877 89 Q CB 0.169 28.638 28.738 -0.449 0.000 0.963 89 Q HN 0.037 nan 8.270 nan 0.000 0.472 90 T N -0.285 114.252 114.554 -0.029 0.000 2.934 90 T HA 0.024 4.381 4.350 0.011 0.000 0.306 90 T C 0.723 175.450 174.700 0.045 0.000 1.042 90 T CA 0.797 62.935 62.100 0.062 0.000 1.145 90 T CB 0.649 69.578 68.868 0.101 0.000 0.982 90 T HN 0.517 nan 8.240 nan 0.000 0.544 91 T N 2.567 117.130 114.554 0.015 0.000 3.092 91 T HA 0.328 4.684 4.350 0.011 0.000 0.258 91 T C 0.273 174.862 174.700 -0.185 0.000 1.031 91 T CA -0.443 61.598 62.100 -0.098 0.000 0.925 91 T CB -0.262 68.505 68.868 -0.169 0.000 1.036 91 T HN 0.425 nan 8.240 nan 0.000 0.544 92 F N 2.504 122.454 119.950 -0.000 0.000 2.389 92 F HA 0.449 4.977 4.527 0.001 0.000 0.337 92 F C 1.495 177.306 175.800 0.018 0.000 1.112 92 F CA -0.934 57.072 58.000 0.010 0.000 1.192 92 F CB 0.783 39.789 39.000 0.011 0.000 1.185 92 F HN -0.044 nan 8.300 nan 0.000 0.552 93 N N 0.068 118.887 118.700 0.198 0.000 2.322 93 N HA -0.004 4.743 4.740 0.011 0.000 0.181 93 N C -0.221 175.378 175.510 0.148 0.000 1.088 93 N CA 0.332 53.462 53.050 0.133 0.000 0.885 93 N CB 0.859 39.389 38.487 0.073 0.000 1.013 93 N HN 0.371 nan 8.380 nan 0.000 0.472 94 S N 0.859 116.680 115.700 0.201 0.000 2.571 94 S HA 0.560 5.037 4.470 0.011 0.000 0.284 94 S C -1.587 173.124 174.600 0.186 0.000 1.128 94 S CA -0.636 57.675 58.200 0.185 0.000 0.970 94 S CB 0.741 64.036 63.200 0.158 0.000 1.039 94 S HN -0.074 nan 8.310 nan 0.000 0.485 95 I N 4.350 124.995 120.570 0.125 0.000 2.406 95 I HA 0.437 4.613 4.170 0.011 0.000 0.290 95 I C 0.408 176.526 176.117 0.001 0.000 0.999 95 I CA -0.716 60.578 61.300 -0.009 0.000 1.124 95 I CB 1.451 39.409 38.000 -0.070 0.000 1.289 95 I HN 0.700 nan 8.210 nan 0.000 0.441 99 E N 0.456 120.597 120.200 -0.098 0.000 2.427 99 E HA 0.071 4.427 4.350 0.011 0.000 0.196 99 E C 0.121 176.631 176.600 -0.150 0.000 1.028 99 E CA 0.286 56.631 56.400 -0.091 0.000 0.864 99 E CB -0.075 29.614 29.700 -0.019 0.000 0.813 99 E HN 0.230 nan 8.360 nan 0.000 0.514 100 N N 0.154 118.738 118.700 -0.194 0.000 2.477 100 N HA 0.238 4.984 4.740 0.011 0.000 0.284 100 N C -1.337 173.959 175.510 -0.357 0.000 1.182 100 N CA -0.324 52.647 53.050 -0.133 0.000 0.949 100 N CB 0.983 39.450 38.487 -0.034 0.000 1.204 100 N HN 0.027 nan 8.380 nan 0.000 0.526 101 Y N 0.131 120.446 120.300 0.025 0.000 2.446 101 Y HA 0.521 5.073 4.550 0.004 0.000 0.345 101 Y C -0.040 175.876 175.900 0.027 0.000 0.984 101 Y CA -0.688 57.426 58.100 0.024 0.000 1.058 101 Y CB 1.724 40.198 38.460 0.025 0.000 1.220 101 Y HN 0.123 nan 8.280 nan 0.000 0.455 102 L N 2.563 123.876 121.223 0.151 0.000 2.365 102 L HA 0.542 4.889 4.340 0.011 0.000 0.273 102 L C -0.028 176.907 176.870 0.109 0.000 1.000 102 L CA -0.932 53.970 54.840 0.102 0.000 0.819 102 L CB 2.207 44.304 42.059 0.063 0.000 1.284 102 L HN 0.760 nan 8.230 nan 0.000 0.418 103 S N 2.224 117.979 115.700 0.092 0.000 2.608 103 S HA 0.432 4.909 4.470 0.011 0.000 0.261 103 S C 0.476 175.134 174.600 0.097 0.000 1.314 103 S CA -0.861 57.392 58.200 0.089 0.000 0.992 103 S CB 0.859 64.100 63.200 0.068 0.000 0.935 103 S HN 0.298 nan 8.310 nan 0.000 0.564 107 L N 2.251 123.509 121.223 0.058 0.000 2.046 107 L HA 0.017 4.364 4.340 0.011 0.000 0.208 107 L C 2.128 179.038 176.870 0.067 0.000 1.077 107 L CA 1.638 56.503 54.840 0.042 0.000 0.747 107 L CB -0.423 41.685 42.059 0.083 0.000 0.896 107 L HN 0.307 nan 8.230 nan 0.000 0.432 108 L N -0.817 120.472 121.223 0.110 0.000 2.042 108 L HA -0.116 4.230 4.340 0.011 0.000 0.210 108 L C 2.301 179.106 176.870 -0.108 0.000 1.076 108 L CA 1.881 56.638 54.840 -0.140 0.000 0.749 108 L CB -0.998 40.823 42.059 -0.396 0.000 0.893 108 L HN 0.375 nan 8.230 nan 0.000 0.432 109 G N -1.652 107.111 108.800 -0.062 0.000 2.418 109 G HA2 -0.257 3.710 3.960 0.011 0.000 0.217 109 G HA3 -0.257 3.710 3.960 0.011 0.000 0.217 109 G C 1.442 176.327 174.900 -0.026 0.000 1.158 109 G CA 1.174 46.250 45.100 -0.039 0.000 0.771 109 G HN 0.408 nan 8.290 nan 0.000 0.545 110 T N 0.804 115.333 114.554 -0.041 0.000 2.708 110 T HA -0.123 4.234 4.350 0.011 0.000 0.266 110 T C 2.562 177.234 174.700 -0.047 0.000 1.037 110 T CA 1.269 63.344 62.100 -0.042 0.000 1.146 110 T CB -0.296 68.523 68.868 -0.081 0.000 0.865 110 T HN 0.060 nan 8.240 nan 0.000 0.435 111 V N 1.370 121.187 119.914 -0.161 0.000 2.287 111 V HA -0.169 3.958 4.120 0.011 0.000 0.248 111 V C 2.376 178.533 176.094 0.104 0.000 1.053 111 V CA 1.632 63.893 62.300 -0.066 0.000 1.027 111 V CB -0.581 31.232 31.823 -0.016 0.000 0.646 111 V HN 0.490 nan 8.190 nan 0.000 0.447 112 I N -0.574 120.020 120.570 0.040 0.000 2.252 112 I HA -0.283 3.894 4.170 0.011 0.000 0.245 112 I C 2.652 178.799 176.117 0.051 0.000 1.102 112 I CA 1.741 63.068 61.300 0.046 0.000 1.385 112 I CB -0.408 37.600 38.000 0.014 0.000 1.064 112 I HN 0.377 nan 8.210 nan 0.000 0.414 113 Q N 0.298 120.127 119.800 0.049 0.000 2.124 113 Q HA -0.288 4.059 4.340 0.011 0.000 0.202 113 Q C 2.347 178.385 176.000 0.063 0.000 0.977 113 Q CA 1.630 57.456 55.803 0.038 0.000 0.850 113 Q CB -0.183 28.576 28.738 0.035 0.000 0.901 113 Q HN 0.581 nan 8.270 nan 0.000 0.429 114 H N -0.115 118.978 119.070 0.038 0.000 2.321 114 H HA -0.112 4.452 4.556 0.014 0.000 0.300 114 H C 1.647 177.032 175.328 0.095 0.000 1.087 114 H CA 1.494 57.588 56.048 0.077 0.000 1.319 114 H CB 0.443 30.334 29.762 0.215 0.000 1.379 114 H HN 0.299 nan 8.280 nan 0.000 0.501 115 E N 0.124 120.342 120.200 0.030 0.000 2.058 115 E HA -0.122 4.235 4.350 0.011 0.000 0.194 115 E C 2.444 178.995 176.600 -0.082 0.000 0.997 115 E CA 0.913 57.303 56.400 -0.017 0.000 0.801 115 E CB -0.734 28.987 29.700 0.035 0.000 0.746 115 E HN 0.635 nan 8.360 nan 0.000 0.450 116 G N 1.552 110.292 108.800 -0.099 0.000 2.446 116 G HA2 -0.245 3.722 3.960 0.011 0.000 0.217 116 G HA3 -0.245 3.722 3.960 0.011 0.000 0.217 116 G C 1.793 176.591 174.900 -0.170 0.000 1.168 116 G CA 0.859 45.855 45.100 -0.174 0.000 0.771 116 G HN 0.190 nan 8.290 nan 0.000 0.551 117 I N 0.091 120.564 120.570 -0.163 0.000 2.151 117 I HA -0.230 3.947 4.170 0.011 0.000 0.243 117 I C 2.623 178.638 176.117 -0.171 0.000 1.080 117 I CA 1.254 62.437 61.300 -0.196 0.000 1.339 117 I CB -0.282 37.569 38.000 -0.249 0.000 1.039 117 I HN 0.174 nan 8.210 nan 0.000 0.409 118 H N 0.494 119.536 119.070 -0.046 0.000 2.423 118 H HA -0.125 4.437 4.556 0.010 0.000 0.297 118 H C 2.286 177.721 175.328 0.179 0.000 1.075 118 H CA 1.218 57.317 56.048 0.085 0.000 1.342 118 H CB -0.252 29.508 29.762 -0.005 0.000 1.395 118 H HN 0.493 nan 8.280 nan 0.000 0.530 119 Q N -0.303 119.567 119.800 0.117 0.000 2.050 119 Q HA -0.091 4.256 4.340 0.011 0.000 0.202 119 Q C 2.630 178.650 176.000 0.034 0.000 0.980 119 Q CA 1.345 57.154 55.803 0.010 0.000 0.840 119 Q CB -0.229 28.230 28.738 -0.466 0.000 0.898 119 Q HN 0.461 nan 8.270 nan 0.000 0.424 120 G N 0.435 109.197 108.800 -0.063 0.000 2.402 120 G HA2 -0.277 3.690 3.960 0.011 0.000 0.216 120 G HA3 -0.277 3.690 3.960 0.011 0.000 0.216 120 G C 1.215 176.188 174.900 0.122 0.000 1.162 120 G CA 0.596 45.681 45.100 -0.024 0.000 0.777 120 G HN 0.277 nan 8.290 nan 0.000 0.539 121 Q N -0.739 119.129 119.800 0.113 0.000 2.030 121 Q HA -0.154 4.192 4.340 0.011 0.000 0.204 121 Q C 2.289 178.286 176.000 -0.005 0.000 0.986 121 Q CA 1.624 57.450 55.803 0.039 0.000 0.843 121 Q CB -0.268 28.493 28.738 0.039 0.000 0.904 121 Q HN 0.653 nan 8.270 nan 0.000 0.420 122 Y N -1.360 119.054 120.300 0.189 0.000 2.457 122 Y HA -0.181 4.375 4.550 0.011 0.000 0.292 122 Y C 1.943 177.999 175.900 0.259 0.000 1.125 122 Y CA 0.720 58.933 58.100 0.188 0.000 1.254 122 Y CB -0.257 38.313 38.460 0.184 0.000 1.012 122 Y HN 0.216 nan 8.280 nan 0.000 0.555 123 Y N 0.095 120.633 120.300 0.397 0.000 2.081 123 Y HA -0.329 4.228 4.550 0.011 0.000 0.280 123 Y C 2.222 178.211 175.900 0.149 0.000 1.163 123 Y CA 2.069 60.370 58.100 0.335 0.000 1.135 123 Y CB -0.673 37.915 38.460 0.213 0.000 0.970 123 Y HN -0.096 nan 8.280 nan 0.000 0.498 124 V N 0.391 120.390 119.914 0.141 0.000 2.358 124 V HA -0.272 3.854 4.120 0.011 0.000 0.246 124 V C 2.687 178.728 176.094 -0.089 0.000 1.047 124 V CA 1.719 64.015 62.300 -0.007 0.000 1.035 124 V CB -1.554 30.305 31.823 0.061 0.000 0.658 124 V HN 0.590 nan 8.190 nan 0.000 0.452 125 A N -0.191 122.570 122.820 -0.099 0.000 1.902 125 A HA -0.142 4.184 4.320 0.011 0.000 0.217 125 A C 2.220 179.759 177.584 -0.076 0.000 1.181 125 A CA 1.728 53.687 52.037 -0.130 0.000 0.623 125 A CB -0.515 18.322 19.000 -0.273 0.000 0.818 125 A HN 0.496 nan 8.150 nan 0.000 0.443 126 L N -0.828 120.368 121.223 -0.045 0.000 2.056 126 L HA -0.188 4.159 4.340 0.011 0.000 0.207 126 L C 2.603 179.418 176.870 -0.093 0.000 1.078 126 L CA 1.686 56.498 54.840 -0.046 0.000 0.749 126 L CB -0.425 41.610 42.059 -0.040 0.000 0.901 126 L HN 0.338 nan 8.230 nan 0.000 0.433 127 K N -0.287 120.012 120.400 -0.168 0.000 2.057 127 K HA -0.203 4.123 4.320 0.011 0.000 0.207 127 K C 2.159 178.698 176.600 -0.102 0.000 1.049 127 K CA 1.344 57.527 56.287 -0.173 0.000 0.931 127 K CB -0.116 32.207 32.500 -0.294 0.000 0.714 127 K HN 0.391 nan 8.250 nan 0.000 0.440 128 Q N -0.076 119.671 119.800 -0.090 0.000 2.167 128 Q HA -0.054 4.293 4.340 0.011 0.000 0.202 128 Q C 1.793 177.766 176.000 -0.045 0.000 0.970 128 Q CA 1.172 56.940 55.803 -0.059 0.000 0.855 128 Q CB 0.172 28.876 28.738 -0.056 0.000 0.911 128 Q HN 0.156 nan 8.270 nan 0.000 0.438 129 S N -0.975 114.698 115.700 -0.045 0.000 2.558 129 S HA 0.116 4.592 4.470 0.011 0.000 0.217 129 S C 1.088 175.674 174.600 -0.024 0.000 0.975 129 S CA 0.590 58.772 58.200 -0.029 0.000 0.912 129 S CB 0.603 63.791 63.200 -0.021 0.000 0.776 129 S HN 0.633 nan 8.310 nan 0.000 0.526 130 G N 1.580 110.361 108.800 -0.032 0.000 2.137 130 G HA2 -0.230 3.737 3.960 0.011 0.000 0.237 130 G HA3 -0.230 3.737 3.960 0.011 0.000 0.237 130 G C -0.063 174.824 174.900 -0.020 0.000 1.002 130 G CA -0.184 44.901 45.100 -0.025 0.000 0.702 130 G HN 0.494 nan 8.290 nan 0.000 0.515 131 I N 0.802 121.357 120.570 -0.025 0.000 2.359 131 I HA 0.249 4.425 4.170 0.011 0.000 0.294 131 I C 0.140 176.237 176.117 -0.034 0.000 0.987 131 I CA -1.148 60.141 61.300 -0.018 0.000 1.225 131 I CB 1.061 39.059 38.000 -0.004 0.000 1.366 131 I HN -0.038 nan 8.210 nan 0.000 0.466 132 N N 6.206 124.891 118.700 -0.026 0.000 2.454 132 N HA 0.207 4.953 4.740 0.011 0.000 0.254 132 N C -0.286 175.185 175.510 -0.064 0.000 1.228 132 N CA -0.036 52.996 53.050 -0.030 0.000 0.900 132 N CB 0.707 39.185 38.487 -0.014 0.000 1.089 132 N HN 0.404 nan 8.380 nan 0.000 0.449 133 L N 2.455 123.643 121.223 -0.058 0.000 2.464 133 L HA 0.234 4.581 4.340 0.011 0.000 0.264 133 L C -1.775 174.993 176.870 -0.170 0.000 1.199 133 L CA -1.554 53.209 54.840 -0.127 0.000 0.818 133 L CB -0.056 42.038 42.059 0.059 0.000 1.102 133 L HN 0.255 nan 8.230 nan 0.000 0.473 134 P HA -0.022 nan 4.420 nan 0.000 0.266 134 P C 0.131 177.399 177.300 -0.053 0.000 1.195 134 P CA -0.036 62.887 63.100 -0.295 0.000 0.768 134 P CB 0.536 31.880 31.700 -0.593 0.000 0.838 135 K N 3.050 123.457 120.400 0.012 0.000 2.113 135 K HA -0.278 4.049 4.320 0.011 0.000 0.208 135 K C 1.791 178.488 176.600 0.161 0.000 1.047 135 K CA 1.643 57.981 56.287 0.084 0.000 0.928 135 K CB -0.118 32.419 32.500 0.062 0.000 0.716 135 K HN 0.408 nan 8.250 nan 0.000 0.446 136 Q N -0.716 119.191 119.800 0.178 0.000 2.124 136 Q HA -0.180 4.166 4.340 0.011 0.000 0.202 136 Q C 1.505 177.783 176.000 0.464 0.000 0.977 136 Q CA 1.701 57.672 55.803 0.279 0.000 0.850 136 Q CB -0.043 28.851 28.738 0.261 0.000 0.901 136 Q HN 0.445 nan 8.270 nan 0.000 0.429 137 W N -0.696 120.695 121.300 0.152 0.000 2.418 137 W HA -0.058 4.608 4.660 0.010 0.000 0.292 137 W C 2.083 178.747 176.519 0.241 0.000 1.213 137 W CA 0.204 57.669 57.345 0.201 0.000 1.283 137 W CB -0.877 28.663 29.460 0.135 0.000 1.119 137 W HN -0.025 nan 8.180 nan 0.000 0.542 138 V N 0.492 120.658 119.914 0.420 0.000 2.343 138 V HA -0.305 3.822 4.120 0.011 0.000 0.247 138 V C 2.225 178.467 176.094 0.245 0.000 1.051 138 V CA 2.050 64.527 62.300 0.294 0.000 1.036 138 V CB -0.831 31.113 31.823 0.203 0.000 0.654 138 V HN 0.226 nan 8.190 nan 0.000 0.451 139 Q N -0.638 119.300 119.800 0.230 0.000 2.062 139 Q HA -0.166 4.181 4.340 0.011 0.000 0.196 139 Q C 2.051 178.147 176.000 0.161 0.000 0.967 139 Q CA 1.612 57.516 55.803 0.169 0.000 0.832 139 Q CB -0.190 28.633 28.738 0.141 0.000 0.899 139 Q HN 0.579 nan 8.270 nan 0.000 0.442 140 D N -0.799 119.742 120.400 0.235 0.000 2.149 140 D HA -0.060 4.586 4.640 0.011 0.000 0.201 140 D C -0.039 176.244 176.300 -0.029 0.000 0.972 140 D CA 0.928 55.011 54.000 0.139 0.000 0.835 140 D CB 0.174 41.179 40.800 0.343 0.000 0.966 140 D HN 0.118 nan 8.370 nan 0.000 0.476 141 W N 0.000 121.349 121.300 0.081 0.000 2.388 141 W HA 0.000 4.667 4.660 0.011 0.000 0.303 141 W CA 0.000 57.363 57.345 0.030 0.000 1.226 141 W CB 0.000 29.435 29.460 -0.041 0.000 1.126 141 W HN 0.000 nan 8.180 nan 0.000 0.535