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 3hsg_1_A DATA FIRST_RESID 1 DATA SEQUENCE TVAYIAIGSN LASPLEQVNA ALKALGDIPE SHILTVSSFY RTPPLGPQDQ DATA SEQUENCE PDALNAAVAL ETSLAPEELL NHTQRIELQQ GRVRKAERWG PRTLDLDIML DATA SEQUENCE FGNEVINTER LTVPHYDMKN RGFMLWPLFE IAPELVFPDG EMLRQILHTR DATA SEQUENCE AFDKLNKW 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 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.462 174.700 -0.397 0.000 1.109 1 T CA 0.000 61.914 62.100 -0.310 0.000 1.349 1 T CB 0.000 68.575 68.868 -0.488 0.000 0.612 2 V N 1.992 121.643 119.914 -0.437 0.000 2.394 2 V HA 0.778 4.893 4.120 -0.008 0.000 0.282 2 V C 0.221 175.902 176.094 -0.689 0.000 1.031 2 V CA -0.406 61.569 62.300 -0.543 0.000 0.881 2 V CB 1.212 32.714 31.823 -0.535 0.000 0.982 2 V HN 1.139 nan 8.190 nan 0.000 0.451 3 A N 5.296 127.730 122.820 -0.645 0.000 2.324 3 A HA 0.816 5.131 4.320 -0.008 0.000 0.330 3 A C -1.370 175.933 177.584 -0.468 0.000 1.165 3 A CA -0.395 51.359 52.037 -0.471 0.000 0.813 3 A CB 0.641 19.499 19.000 -0.238 0.000 1.197 3 A HN 0.725 nan 8.150 nan 0.000 0.484 4 Y N 1.553 121.821 120.300 -0.053 0.000 2.331 4 Y HA 0.553 5.098 4.550 -0.009 0.000 0.338 4 Y C -0.018 175.890 175.900 0.014 0.000 0.976 4 Y CA -0.332 57.748 58.100 -0.033 0.000 1.137 4 Y CB 1.391 39.816 38.460 -0.058 0.000 1.172 4 Y HN 0.467 nan 8.280 nan 0.000 0.478 5 I N 3.215 123.872 120.570 0.145 0.000 2.406 5 I HA 0.605 4.770 4.170 -0.008 0.000 0.290 5 I C -0.189 175.990 176.117 0.103 0.000 0.999 5 I CA -0.981 60.387 61.300 0.112 0.000 1.124 5 I CB 1.631 39.679 38.000 0.079 0.000 1.289 5 I HN 0.677 nan 8.210 nan 0.000 0.441 6 A N 7.743 130.614 122.820 0.085 0.000 2.331 6 A HA 0.766 5.081 4.320 -0.008 0.000 0.283 6 A C -0.447 177.178 177.584 0.068 0.000 1.142 6 A CA -0.254 51.825 52.037 0.071 0.000 0.812 6 A CB 0.280 19.300 19.000 0.032 0.000 1.074 6 A HN 0.670 nan 8.150 nan 0.000 0.497 7 I N 1.825 122.431 120.570 0.060 0.000 2.465 7 I HA 0.602 4.767 4.170 -0.008 0.000 0.291 7 I C 0.542 176.652 176.117 -0.011 0.000 1.014 7 I CA -0.372 60.935 61.300 0.012 0.000 1.093 7 I CB 2.340 40.324 38.000 -0.027 0.000 1.267 7 I HN 0.716 nan 8.210 nan 0.000 0.431 8 G N 2.785 111.564 108.800 -0.035 0.000 2.638 8 G HA2 0.619 4.574 3.960 -0.008 0.000 0.302 8 G HA3 0.619 4.574 3.960 -0.008 0.000 0.302 8 G C -1.627 173.208 174.900 -0.109 0.000 1.365 8 G CA -0.480 44.576 45.100 -0.073 0.000 0.987 8 G HN 0.493 nan 8.290 nan 0.000 0.495 9 S N 0.278 115.885 115.700 -0.156 0.000 2.546 9 S HA 0.544 5.009 4.470 -0.008 0.000 0.272 9 S C -0.650 173.877 174.600 -0.123 0.000 1.140 9 S CA -0.752 57.361 58.200 -0.145 0.000 0.920 9 S CB 1.319 64.403 63.200 -0.193 0.000 1.083 9 S HN 1.024 nan 8.310 nan 0.000 0.476 10 N N 4.141 122.798 118.700 -0.071 0.000 2.547 10 N HA 0.295 5.030 4.740 -0.008 0.000 0.285 10 N C -1.151 174.354 175.510 -0.008 0.000 1.600 10 N CA -0.262 52.775 53.050 -0.022 0.000 0.872 10 N CB 0.300 38.780 38.487 -0.011 0.000 1.412 10 N HN 0.441 nan 8.380 nan 0.000 0.489 11 L N -0.205 121.005 121.223 -0.023 0.000 2.556 11 L HA 0.695 5.030 4.340 -0.008 0.000 0.257 11 L C -0.504 176.354 176.870 -0.019 0.000 0.955 11 L CA 0.512 55.342 54.840 -0.016 0.000 0.850 11 L CB 1.846 43.886 42.059 -0.032 0.000 1.398 11 L HN 0.313 nan 8.230 nan 0.000 0.412 12 A N 2.830 125.647 122.820 -0.006 0.000 2.800 12 A HA 0.033 4.348 4.320 -0.008 0.000 0.292 12 A C 0.554 178.137 177.584 -0.002 0.000 1.474 12 A CA 1.028 53.061 52.037 -0.006 0.000 0.744 12 A CB -2.376 16.613 19.000 -0.019 0.000 1.044 12 A HN 1.955 nan 8.150 nan 0.000 0.489 13 S N -2.728 112.986 115.700 0.023 0.000 3.644 13 S HA -0.094 4.371 4.470 -0.008 0.000 0.584 13 S C -0.976 173.620 174.600 -0.007 0.000 0.658 13 S CA 0.340 58.569 58.200 0.047 0.000 1.414 13 S CB -0.730 62.496 63.200 0.043 0.000 0.901 13 S HN 0.617 nan 8.310 nan 0.000 0.867 14 P HA -0.125 nan 4.420 nan 0.000 0.216 14 P C 1.689 178.756 177.300 -0.388 0.000 1.150 14 P CA 0.544 63.505 63.100 -0.231 0.000 0.843 14 P CB 0.149 31.646 31.700 -0.338 0.000 0.787 15 L N 0.130 121.147 121.223 -0.344 0.000 2.083 15 L HA -0.143 4.192 4.340 -0.008 0.000 0.209 15 L C 2.234 178.992 176.870 -0.186 0.000 1.083 15 L CA 1.890 56.518 54.840 -0.353 0.000 0.752 15 L CB -1.269 40.746 42.059 -0.074 0.000 0.899 15 L HN -0.054 nan 8.230 nan 0.000 0.433 16 E N -1.340 118.807 120.200 -0.088 0.000 2.051 16 E HA -0.246 4.099 4.350 -0.008 0.000 0.192 16 E C 2.044 178.591 176.600 -0.090 0.000 0.991 16 E CA 1.137 57.504 56.400 -0.056 0.000 0.799 16 E CB 0.018 29.705 29.700 -0.020 0.000 0.748 16 E HN 0.529 nan 8.360 nan 0.000 0.449 17 Q N 0.046 119.774 119.800 -0.120 0.000 2.084 17 Q HA -0.114 4.221 4.340 -0.008 0.000 0.202 17 Q C 2.384 178.291 176.000 -0.155 0.000 0.978 17 Q CA 1.059 56.790 55.803 -0.119 0.000 0.844 17 Q CB -0.328 28.337 28.738 -0.122 0.000 0.898 17 Q HN 0.270 nan 8.270 nan 0.000 0.426 18 V N 1.936 121.696 119.914 -0.257 0.000 2.358 18 V HA -0.207 3.908 4.120 -0.008 0.000 0.246 18 V C 1.840 177.815 176.094 -0.199 0.000 1.047 18 V CA 1.664 63.774 62.300 -0.316 0.000 1.035 18 V CB -0.532 30.905 31.823 -0.642 0.000 0.658 18 V HN 0.301 nan 8.190 nan 0.000 0.452 19 N N 0.543 119.152 118.700 -0.151 0.000 2.188 19 N HA -0.073 4.662 4.740 -0.008 0.000 0.184 19 N C 1.831 177.332 175.510 -0.015 0.000 1.018 19 N CA 1.515 54.552 53.050 -0.022 0.000 0.858 19 N CB -0.489 38.015 38.487 0.029 0.000 0.989 19 N HN 0.474 nan 8.380 nan 0.000 0.426 20 A N 0.716 123.514 122.820 -0.036 0.000 1.933 20 A HA 0.039 4.355 4.320 -0.008 0.000 0.218 20 A C 2.307 179.880 177.584 -0.019 0.000 1.175 20 A CA 1.810 53.834 52.037 -0.022 0.000 0.628 20 A CB -0.800 18.184 19.000 -0.027 0.000 0.814 20 A HN 0.298 nan 8.150 nan 0.000 0.444 21 A N -0.216 122.582 122.820 -0.037 0.000 1.933 21 A HA -0.019 4.296 4.320 -0.008 0.000 0.218 21 A C 2.149 179.731 177.584 -0.004 0.000 1.175 21 A CA 1.404 53.427 52.037 -0.024 0.000 0.628 21 A CB -0.584 18.389 19.000 -0.045 0.000 0.814 21 A HN 0.472 nan 8.150 nan 0.000 0.444 22 L N -0.571 120.653 121.223 0.002 0.000 2.042 22 L HA -0.232 4.103 4.340 -0.008 0.000 0.210 22 L C 2.652 179.538 176.870 0.026 0.000 1.076 22 L CA 2.029 56.887 54.840 0.029 0.000 0.749 22 L CB -0.442 41.655 42.059 0.064 0.000 0.893 22 L HN 0.488 nan 8.230 nan 0.000 0.432 23 K N 0.342 120.755 120.400 0.021 0.000 2.057 23 K HA -0.206 4.109 4.320 -0.008 0.000 0.207 23 K C 2.114 178.723 176.600 0.016 0.000 1.049 23 K CA 1.456 57.755 56.287 0.018 0.000 0.931 23 K CB -0.087 32.422 32.500 0.015 0.000 0.714 23 K HN 0.277 nan 8.250 nan 0.000 0.440 24 A N 1.149 123.978 122.820 0.014 0.000 1.930 24 A HA -0.082 4.233 4.320 -0.008 0.000 0.217 24 A C 2.094 179.690 177.584 0.020 0.000 1.175 24 A CA 1.096 53.145 52.037 0.019 0.000 0.627 24 A CB -0.508 18.504 19.000 0.020 0.000 0.815 24 A HN 0.320 nan 8.150 nan 0.000 0.443 25 L N -0.617 120.617 121.223 0.018 0.000 2.083 25 L HA -0.121 4.214 4.340 -0.008 0.000 0.209 25 L C 2.632 179.503 176.870 0.003 0.000 1.083 25 L CA 1.006 55.854 54.840 0.013 0.000 0.752 25 L CB -0.587 41.482 42.059 0.016 0.000 0.899 25 L HN 0.487 nan 8.230 nan 0.000 0.433 26 G N -1.511 107.296 108.800 0.012 0.000 2.625 26 G HA2 -0.215 3.740 3.960 -0.008 0.000 0.214 26 G HA3 -0.215 3.740 3.960 -0.008 0.000 0.214 26 G C 1.019 175.924 174.900 0.009 0.000 1.132 26 G CA 0.438 45.548 45.100 0.017 0.000 0.782 26 G HN 0.243 nan 8.290 nan 0.000 0.538 27 D N -0.234 120.166 120.400 -0.001 0.000 2.398 27 D HA 0.155 4.790 4.640 -0.008 0.000 0.210 27 D C 0.970 177.246 176.300 -0.040 0.000 1.094 27 D CA -0.475 53.522 54.000 -0.006 0.000 0.839 27 D CB 0.134 40.940 40.800 0.009 0.000 0.963 27 D HN 0.194 nan 8.370 nan 0.000 0.506 28 I N 2.416 122.938 120.570 -0.080 0.000 2.618 28 I HA 0.083 4.248 4.170 -0.008 0.000 0.284 28 I C -1.922 174.068 176.117 -0.212 0.000 1.146 28 I CA -1.522 59.641 61.300 -0.230 0.000 1.425 28 I CB 0.768 38.631 38.000 -0.228 0.000 1.383 28 I HN -0.178 nan 8.210 nan 0.000 0.562 29 P HA 0.033 nan 4.420 nan 0.000 0.272 29 P C -0.204 177.035 177.300 -0.101 0.000 1.223 29 P CA -0.092 62.927 63.100 -0.136 0.000 0.784 29 P CB 0.367 32.010 31.700 -0.095 0.000 0.923 30 E N -1.501 118.679 120.200 -0.034 0.000 2.722 30 E HA -0.170 4.175 4.350 -0.008 0.000 0.265 30 E C -0.625 175.974 176.600 -0.003 0.000 1.081 30 E CA 0.822 57.218 56.400 -0.006 0.000 0.781 30 E CB -1.449 28.252 29.700 0.001 0.000 1.372 30 E HN 0.446 nan 8.360 nan 0.000 0.423 31 S N -0.703 114.997 115.700 0.000 0.000 2.607 31 S HA 0.621 5.086 4.470 -0.008 0.000 0.273 31 S C -0.758 173.883 174.600 0.068 0.000 1.148 31 S CA -0.885 57.302 58.200 -0.022 0.000 0.833 31 S CB 2.188 65.340 63.200 -0.080 0.000 1.130 31 S HN 0.384 nan 8.310 nan 0.000 0.470 32 H N -0.835 118.197 119.070 -0.064 0.000 3.037 32 H HA 0.503 5.054 4.556 -0.009 0.000 0.336 32 H C -1.717 173.578 175.328 -0.055 0.000 1.323 32 H CA -0.887 55.130 56.048 -0.053 0.000 1.159 32 H CB 0.272 30.008 29.762 -0.045 0.000 1.882 32 H HN 0.534 nan 8.280 nan 0.000 0.535 33 I N 2.431 123.011 120.570 0.017 0.000 2.496 33 I HA -0.040 4.125 4.170 -0.008 0.000 0.285 33 I C 1.294 177.407 176.117 -0.008 0.000 1.080 33 I CA -0.196 61.082 61.300 -0.037 0.000 1.404 33 I CB 0.954 38.963 38.000 0.015 0.000 1.403 33 I HN 0.455 nan 8.210 nan 0.000 0.539 34 L N 4.697 125.869 121.223 -0.085 0.000 2.185 34 L HA 0.128 4.463 4.340 -0.008 0.000 0.198 34 L C 0.515 177.383 176.870 -0.004 0.000 1.079 34 L CA 0.773 55.588 54.840 -0.042 0.000 0.780 34 L CB -0.137 41.859 42.059 -0.106 0.000 0.955 34 L HN 0.722 nan 8.230 nan 0.000 0.462 35 T N -2.593 111.957 114.554 -0.006 0.000 2.942 35 T HA 0.615 4.960 4.350 -0.008 0.000 0.327 35 T C -0.863 173.861 174.700 0.039 0.000 1.360 35 T CA -0.668 61.442 62.100 0.016 0.000 1.055 35 T CB 2.214 71.092 68.868 0.017 0.000 1.261 35 T HN -0.240 nan 8.240 nan 0.000 0.485 36 V N 2.364 122.304 119.914 0.043 0.000 2.604 36 V HA 0.721 4.836 4.120 -0.008 0.000 0.305 36 V C 0.847 176.982 176.094 0.069 0.000 1.043 36 V CA -0.832 61.517 62.300 0.081 0.000 0.888 36 V CB 1.954 33.837 31.823 0.100 0.000 0.995 36 V HN 1.280 nan 8.190 nan 0.000 0.429 37 S N 3.342 119.124 115.700 0.137 0.000 2.606 37 S HA 0.308 4.773 4.470 -0.008 0.000 0.257 37 S C 0.474 175.114 174.600 0.066 0.000 1.327 37 S CA -0.407 57.892 58.200 0.164 0.000 0.984 37 S CB 0.627 64.010 63.200 0.305 0.000 0.941 37 S HN 0.688 nan 8.310 nan 0.000 0.576 38 S N 0.455 116.177 115.700 0.038 0.000 2.598 38 S HA 0.349 4.814 4.470 -0.008 0.000 0.256 38 S C -0.483 174.087 174.600 -0.050 0.000 1.350 38 S CA -0.100 57.965 58.200 -0.225 0.000 0.984 38 S CB -0.342 62.653 63.200 -0.343 0.000 0.930 38 S HN 0.503 nan 8.310 nan 0.000 0.577 39 F N 1.039 120.872 119.950 -0.195 0.000 2.415 39 F HA 0.462 4.983 4.527 -0.010 0.000 0.348 39 F C -0.242 175.461 175.800 -0.162 0.000 1.119 39 F CA -1.398 56.546 58.000 -0.093 0.000 1.069 39 F CB 0.126 39.068 39.000 -0.096 0.000 1.124 39 F HN 0.376 nan 8.300 nan 0.000 0.472 40 Y N 1.537 122.040 120.300 0.338 0.000 2.377 40 Y HA 0.500 5.047 4.550 -0.005 0.000 0.339 40 Y C 0.365 176.465 175.900 0.333 0.000 1.011 40 Y CA -1.010 57.262 58.100 0.287 0.000 1.093 40 Y CB 1.628 40.224 38.460 0.226 0.000 1.201 40 Y HN 0.453 nan 8.280 nan 0.000 0.455 41 R N 1.620 122.399 120.500 0.465 0.000 2.297 41 R HA 0.469 4.804 4.340 -0.008 0.000 0.308 41 R C -0.932 175.528 176.300 0.265 0.000 1.029 41 R CA -0.321 56.030 56.100 0.419 0.000 0.929 41 R CB 0.609 31.044 30.300 0.226 0.000 1.046 41 R HN 0.824 nan 8.270 nan 0.000 0.461 42 T N 3.074 117.751 114.554 0.206 0.000 2.864 42 T HA 0.432 4.777 4.350 -0.008 0.000 0.299 42 T C -2.563 172.175 174.700 0.064 0.000 1.011 42 T CA -2.272 59.893 62.100 0.107 0.000 0.975 42 T CB 1.644 70.510 68.868 -0.003 0.000 0.962 42 T HN 0.375 nan 8.240 nan 0.000 0.448 43 P HA 0.289 nan 4.420 nan 0.000 0.270 43 P C -2.588 174.726 177.300 0.023 0.000 1.223 43 P CA -1.300 61.823 63.100 0.039 0.000 0.785 43 P CB -0.648 31.074 31.700 0.037 0.000 0.923 44 P HA -0.013 nan 4.420 nan 0.000 0.265 44 P C 0.530 177.847 177.300 0.028 0.000 1.193 44 P CA 0.057 63.166 63.100 0.014 0.000 0.765 44 P CB 0.260 31.972 31.700 0.021 0.000 0.823 45 L N 2.824 124.067 121.223 0.033 0.000 2.418 45 L HA 0.266 4.601 4.340 -0.008 0.000 0.218 45 L C 1.017 177.919 176.870 0.053 0.000 1.125 45 L CA 1.353 56.226 54.840 0.056 0.000 0.835 45 L CB -0.833 41.275 42.059 0.082 0.000 0.953 45 L HN 0.469 nan 8.230 nan 0.000 0.454 46 G N -1.615 107.213 108.800 0.047 0.000 3.107 46 G HA2 0.439 4.394 3.960 -0.008 0.000 0.232 46 G HA3 0.439 4.394 3.960 -0.008 0.000 0.232 46 G C -1.959 172.963 174.900 0.037 0.000 1.339 46 G CA -0.038 45.088 45.100 0.044 0.000 1.033 46 G HN 0.030 nan 8.290 nan 0.000 0.567 47 P HA 0.024 nan 4.420 nan 0.000 0.233 47 P C 0.506 177.826 177.300 0.032 0.000 1.167 47 P CA 0.367 63.486 63.100 0.030 0.000 0.770 47 P CB 0.343 32.059 31.700 0.027 0.000 0.837 48 Q N 1.174 120.998 119.800 0.039 0.000 2.332 48 Q HA 0.038 4.373 4.340 -0.008 0.000 0.263 48 Q C -0.299 175.724 176.000 0.038 0.000 0.979 48 Q CA -0.181 55.649 55.803 0.044 0.000 0.885 48 Q CB 0.233 29.006 28.738 0.059 0.000 1.218 48 Q HN -0.120 nan 8.270 nan 0.000 0.405 49 D N 4.066 124.488 120.400 0.036 0.000 2.470 49 D HA 0.068 4.703 4.640 -0.008 0.000 0.226 49 D C -0.882 175.437 176.300 0.031 0.000 1.196 49 D CA 0.356 54.374 54.000 0.030 0.000 0.979 49 D CB 0.178 40.994 40.800 0.027 0.000 1.059 49 D HN 0.384 nan 8.370 nan 0.000 0.515 50 Q N 2.290 122.108 119.800 0.029 0.000 2.416 50 Q HA 0.510 4.845 4.340 -0.008 0.000 0.279 50 Q C -2.259 173.757 176.000 0.026 0.000 1.101 50 Q CA -2.032 53.787 55.803 0.027 0.000 0.830 50 Q CB 1.776 30.529 28.738 0.025 0.000 1.402 50 Q HN 0.247 nan 8.270 nan 0.000 0.445 51 P HA 0.021 nan 4.420 nan 0.000 0.272 51 P C -1.060 176.272 177.300 0.054 0.000 1.223 51 P CA -0.202 62.923 63.100 0.043 0.000 0.784 51 P CB 0.414 32.147 31.700 0.054 0.000 0.923 52 D N 0.047 120.491 120.400 0.073 0.000 2.449 52 D HA 0.229 4.864 4.640 -0.008 0.000 0.236 52 D C 0.261 176.669 176.300 0.180 0.000 1.149 52 D CA 0.604 54.669 54.000 0.109 0.000 0.878 52 D CB 0.219 41.082 40.800 0.104 0.000 1.198 52 D HN 0.302 nan 8.370 nan 0.000 0.446 53 A N 2.201 125.101 122.820 0.134 0.000 2.303 53 A HA 0.528 4.843 4.320 -0.008 0.000 0.317 53 A C -0.435 177.237 177.584 0.147 0.000 1.149 53 A CA -0.692 51.386 52.037 0.068 0.000 0.822 53 A CB 0.674 19.625 19.000 -0.083 0.000 1.131 53 A HN 0.599 nan 8.150 nan 0.000 0.493 54 L N 2.137 123.272 121.223 -0.147 0.000 2.264 54 L HA 0.440 4.775 4.340 -0.008 0.000 0.289 54 L C -0.729 176.025 176.870 -0.194 0.000 1.044 54 L CA -0.376 54.242 54.840 -0.369 0.000 0.807 54 L CB 0.753 42.115 42.059 -1.161 0.000 1.192 54 L HN 0.895 nan 8.230 nan 0.000 0.425 55 N N 3.661 122.368 118.700 0.011 0.000 2.269 55 N HA 0.855 5.590 4.740 -0.008 0.000 0.304 55 N C -1.204 174.442 175.510 0.227 0.000 1.072 55 N CA -0.420 52.692 53.050 0.103 0.000 0.802 55 N CB 2.166 40.778 38.487 0.207 0.000 1.348 55 N HN 0.699 nan 8.380 nan 0.000 0.484 56 A N 0.709 123.640 122.820 0.186 0.000 2.588 56 A HA 0.918 5.233 4.320 -0.008 0.000 0.290 56 A C -1.709 175.997 177.584 0.203 0.000 1.136 56 A CA -0.653 51.556 52.037 0.287 0.000 0.681 56 A CB 1.192 20.377 19.000 0.307 0.000 1.282 56 A HN 0.657 nan 8.150 nan 0.000 0.421 57 A N -0.615 122.335 122.820 0.217 0.000 2.449 57 A HA 0.779 5.094 4.320 -0.008 0.000 0.302 57 A C -1.180 176.502 177.584 0.164 0.000 1.048 57 A CA -0.274 51.859 52.037 0.160 0.000 0.708 57 A CB 1.521 20.598 19.000 0.129 0.000 1.274 57 A HN 2.218 nan 8.150 nan 0.000 0.410 58 V N 1.378 121.376 119.914 0.140 0.000 2.656 58 V HA 0.815 4.931 4.120 -0.008 0.000 0.307 58 V C -0.054 176.091 176.094 0.084 0.000 1.051 58 V CA -0.062 62.300 62.300 0.104 0.000 0.893 58 V CB 1.591 33.455 31.823 0.068 0.000 0.999 58 V HN 1.784 nan 8.190 nan 0.000 0.426 59 A N 6.678 129.517 122.820 0.032 0.000 2.252 59 A HA 0.770 5.085 4.320 -0.008 0.000 0.309 59 A C -0.902 176.559 177.584 -0.206 0.000 1.285 59 A CA -0.405 51.543 52.037 -0.149 0.000 0.900 59 A CB 0.739 19.688 19.000 -0.086 0.000 1.157 59 A HN 1.197 nan 8.150 nan 0.000 0.536 60 L N 2.291 123.341 121.223 -0.288 0.000 2.319 60 L HA 0.427 4.762 4.340 -0.008 0.000 0.281 60 L C 0.155 176.811 176.870 -0.357 0.000 1.005 60 L CA -0.216 54.465 54.840 -0.264 0.000 0.828 60 L CB 1.473 43.430 42.059 -0.171 0.000 1.227 60 L HN 0.795 nan 8.230 nan 0.000 0.415 61 E N 3.060 122.996 120.200 -0.440 0.000 2.360 61 E HA 0.343 4.689 4.350 -0.008 0.000 0.269 61 E C -1.026 175.384 176.600 -0.318 0.000 1.022 61 E CA 0.020 56.162 56.400 -0.431 0.000 0.887 61 E CB 0.820 30.181 29.700 -0.565 0.000 0.990 61 E HN 0.664 nan 8.360 nan 0.000 0.426 62 T N 1.581 115.996 114.554 -0.232 0.000 2.932 62 T HA 0.176 4.521 4.350 -0.008 0.000 0.318 62 T C 0.074 174.734 174.700 -0.066 0.000 1.265 62 T CA -0.222 61.805 62.100 -0.122 0.000 1.036 62 T CB 1.185 70.007 68.868 -0.077 0.000 1.209 62 T HN 0.420 nan 8.240 nan 0.000 0.484 63 S N 3.359 119.056 115.700 -0.006 0.000 2.540 63 S HA 0.377 4.842 4.470 -0.008 0.000 0.218 63 S C 0.694 175.341 174.600 0.079 0.000 0.977 63 S CA -0.479 57.739 58.200 0.029 0.000 0.918 63 S CB -0.454 62.758 63.200 0.021 0.000 0.806 63 S HN 0.616 nan 8.310 nan 0.000 0.496 64 L N 2.088 123.372 121.223 0.103 0.000 2.473 64 L HA 0.468 4.803 4.340 -0.008 0.000 0.268 64 L C 1.026 178.021 176.870 0.208 0.000 1.215 64 L CA -0.437 54.484 54.840 0.134 0.000 0.823 64 L CB 0.162 42.301 42.059 0.133 0.000 1.099 64 L HN 0.305 nan 8.230 nan 0.000 0.483 65 A N 3.161 126.042 122.820 0.101 0.000 2.366 65 A HA 0.299 4.615 4.320 -0.008 0.000 0.249 65 A C -1.629 175.835 177.584 -0.201 0.000 1.084 65 A CA -1.083 50.950 52.037 -0.006 0.000 0.794 65 A CB -0.097 18.881 19.000 -0.036 0.000 1.034 65 A HN 0.600 nan 8.150 nan 0.000 0.491 66 P HA -0.162 nan 4.420 nan 0.000 0.215 66 P C 1.059 178.158 177.300 -0.335 0.000 1.153 66 P CA 1.526 64.043 63.100 -0.972 0.000 0.853 66 P CB 0.133 31.227 31.700 -1.009 0.000 0.788 67 E N -0.457 119.617 120.200 -0.210 0.000 2.208 67 E HA -0.160 4.185 4.350 -0.008 0.000 0.193 67 E C 1.874 178.450 176.600 -0.041 0.000 0.988 67 E CA 0.772 57.112 56.400 -0.100 0.000 0.828 67 E CB -0.170 29.483 29.700 -0.079 0.000 0.763 67 E HN 0.457 nan 8.360 nan 0.000 0.478 68 E N 0.577 120.767 120.200 -0.017 0.000 2.106 68 E HA -0.173 4.172 4.350 -0.008 0.000 0.192 68 E C 2.093 178.788 176.600 0.159 0.000 0.984 68 E CA 0.458 56.897 56.400 0.065 0.000 0.806 68 E CB -0.014 29.739 29.700 0.089 0.000 0.750 68 E HN 0.074 nan 8.360 nan 0.000 0.458 69 L N 1.126 122.427 121.223 0.130 0.000 2.017 69 L HA -0.156 4.179 4.340 -0.008 0.000 0.208 69 L C 2.184 179.139 176.870 0.143 0.000 1.073 69 L CA 1.357 56.304 54.840 0.178 0.000 0.745 69 L CB -0.505 41.688 42.059 0.224 0.000 0.894 69 L HN 0.133 nan 8.230 nan 0.000 0.432 70 L N 0.066 121.330 121.223 0.069 0.000 2.079 70 L HA -0.220 4.115 4.340 -0.008 0.000 0.210 70 L C 2.225 179.112 176.870 0.029 0.000 1.081 70 L CA 1.667 56.535 54.840 0.047 0.000 0.752 70 L CB -1.034 41.030 42.059 0.009 0.000 0.896 70 L HN 0.376 nan 8.230 nan 0.000 0.433 71 N N -0.790 117.908 118.700 -0.003 0.000 2.061 71 N HA -0.221 4.514 4.740 -0.008 0.000 0.193 71 N C 1.881 177.318 175.510 -0.122 0.000 1.030 71 N CA 1.747 54.745 53.050 -0.086 0.000 0.856 71 N CB -0.512 37.878 38.487 -0.161 0.000 1.023 71 N HN 0.550 nan 8.380 nan 0.000 0.424 72 H N -0.052 119.028 119.070 0.017 0.000 2.363 72 H HA -0.003 4.548 4.556 -0.008 0.000 0.301 72 H C 2.066 177.406 175.328 0.020 0.000 1.074 72 H CA 1.841 57.901 56.048 0.019 0.000 1.354 72 H CB -0.285 29.491 29.762 0.024 0.000 1.397 72 H HN 0.430 nan 8.280 nan 0.000 0.516 73 T N -0.678 113.960 114.554 0.141 0.000 2.821 73 T HA -0.143 4.202 4.350 -0.008 0.000 0.267 73 T C 1.929 176.662 174.700 0.054 0.000 1.046 73 T CA 1.054 63.208 62.100 0.090 0.000 1.139 73 T CB -0.182 68.738 68.868 0.088 0.000 0.871 73 T HN 0.326 nan 8.240 nan 0.000 0.454 74 Q N 0.591 120.412 119.800 0.036 0.000 2.084 74 Q HA -0.061 4.274 4.340 -0.008 0.000 0.202 74 Q C 2.626 178.628 176.000 0.003 0.000 0.978 74 Q CA 1.368 57.179 55.803 0.014 0.000 0.844 74 Q CB -0.252 28.486 28.738 0.000 0.000 0.898 74 Q HN 0.559 nan 8.270 nan 0.000 0.426 75 R N 0.887 121.383 120.500 -0.008 0.000 2.091 75 R HA -0.180 4.155 4.340 -0.008 0.000 0.238 75 R C 2.098 178.405 176.300 0.012 0.000 1.136 75 R CA 1.432 57.525 56.100 -0.011 0.000 0.959 75 R CB -0.264 30.013 30.300 -0.037 0.000 0.856 75 R HN 0.250 nan 8.270 nan 0.000 0.437 76 I N 0.776 121.366 120.570 0.033 0.000 2.226 76 I HA -0.251 3.914 4.170 -0.008 0.000 0.245 76 I C 2.145 178.269 176.117 0.012 0.000 1.100 76 I CA 1.571 62.889 61.300 0.030 0.000 1.374 76 I CB -0.299 37.725 38.000 0.041 0.000 1.057 76 I HN 0.302 nan 8.210 nan 0.000 0.413 77 E N 0.822 121.028 120.200 0.011 0.000 2.058 77 E HA -0.229 4.116 4.350 -0.008 0.000 0.194 77 E C 2.280 178.876 176.600 -0.008 0.000 0.997 77 E CA 1.295 57.695 56.400 -0.000 0.000 0.801 77 E CB -0.181 29.521 29.700 0.004 0.000 0.746 77 E HN 0.469 nan 8.360 nan 0.000 0.450 78 L N 0.554 121.773 121.223 -0.006 0.000 2.141 78 L HA -0.185 4.150 4.340 -0.008 0.000 0.209 78 L C 2.401 179.264 176.870 -0.011 0.000 1.094 78 L CA 1.050 55.883 54.840 -0.011 0.000 0.763 78 L CB -0.234 41.818 42.059 -0.012 0.000 0.908 78 L HN 0.135 nan 8.230 nan 0.000 0.437 79 Q N -0.581 119.216 119.800 -0.005 0.000 2.269 79 Q HA -0.087 4.248 4.340 -0.008 0.000 0.201 79 Q C 0.933 176.929 176.000 -0.006 0.000 0.946 79 Q CA 0.246 56.047 55.803 -0.004 0.000 0.877 79 Q CB 0.256 28.996 28.738 0.003 0.000 0.963 79 Q HN 0.401 nan 8.270 nan 0.000 0.472 80 Q N 0.328 120.123 119.800 -0.009 0.000 2.307 80 Q HA 0.314 4.649 4.340 -0.008 0.000 0.259 80 Q C 0.191 176.179 176.000 -0.020 0.000 0.998 80 Q CA 0.333 56.128 55.803 -0.014 0.000 0.923 80 Q CB 0.334 29.062 28.738 -0.017 0.000 1.196 80 Q HN 0.334 nan 8.270 nan 0.000 0.416 81 G N 3.753 112.541 108.800 -0.019 0.000 2.562 81 G HA2 -0.311 3.644 3.960 -0.008 0.000 0.250 81 G HA3 -0.311 3.644 3.960 -0.008 0.000 0.250 81 G C -0.797 174.089 174.900 -0.023 0.000 1.269 81 G CA -0.301 44.785 45.100 -0.022 0.000 0.919 81 G HN 0.722 nan 8.290 nan 0.000 0.574 82 R N -0.248 120.235 120.500 -0.028 0.000 2.423 82 R HA 0.467 4.802 4.340 -0.008 0.000 0.293 82 R C 0.044 176.319 176.300 -0.042 0.000 1.196 82 R CA -0.636 55.446 56.100 -0.030 0.000 1.262 82 R CB 1.265 31.549 30.300 -0.027 0.000 1.116 82 R HN 0.406 nan 8.270 nan 0.000 0.566 83 V N 3.602 123.492 119.914 -0.041 0.000 2.617 83 V HA -0.022 4.093 4.120 -0.008 0.000 0.304 83 V C 0.729 176.784 176.094 -0.064 0.000 1.040 83 V CA 0.682 62.951 62.300 -0.052 0.000 1.149 83 V CB 0.027 31.826 31.823 -0.041 0.000 0.914 83 V HN 0.627 nan 8.190 nan 0.000 0.487 84 R N 3.441 123.883 120.500 -0.096 0.000 2.725 84 R HA 0.389 4.724 4.340 -0.008 0.000 0.277 84 R C 0.601 176.789 176.300 -0.187 0.000 0.987 84 R CA -0.995 55.034 56.100 -0.118 0.000 0.901 84 R CB 2.079 32.306 30.300 -0.122 0.000 1.207 84 R HN 0.518 nan 8.270 nan 0.000 0.463 85 K N 0.997 121.295 120.400 -0.169 0.000 2.074 85 K HA -0.217 4.098 4.320 -0.008 0.000 0.209 85 K C 1.783 177.978 176.600 -0.675 0.000 1.048 85 K CA 2.171 58.319 56.287 -0.232 0.000 0.926 85 K CB -0.138 32.332 32.500 -0.049 0.000 0.713 85 K HN 0.639 nan 8.250 nan 0.000 0.444 86 A N 1.418 123.812 122.820 -0.710 0.000 2.172 86 A HA -0.158 4.157 4.320 -0.008 0.000 0.216 86 A C 1.570 178.524 177.584 -1.050 0.000 1.154 86 A CA 1.114 52.410 52.037 -1.234 0.000 0.701 86 A CB -0.310 18.395 19.000 -0.491 0.000 0.789 86 A HN 0.315 nan 8.150 nan 0.000 0.465 87 E N -0.389 119.458 120.200 -0.587 0.000 2.418 87 E HA -0.115 4.230 4.350 -0.008 0.000 0.197 87 E C 1.846 178.252 176.600 -0.323 0.000 1.026 87 E CA 0.372 56.555 56.400 -0.362 0.000 0.862 87 E CB -0.075 29.499 29.700 -0.209 0.000 0.799 87 E HN 0.584 nan 8.360 nan 0.000 0.518 88 R N -0.231 120.005 120.500 -0.441 0.000 2.235 88 R HA -0.103 4.232 4.340 -0.008 0.000 0.213 88 R C 1.167 177.507 176.300 0.067 0.000 1.059 88 R CA 1.372 57.389 56.100 -0.138 0.000 0.997 88 R CB 0.012 30.309 30.300 -0.005 0.000 0.884 88 R HN 0.377 nan 8.270 nan 0.000 0.462 89 W N -2.218 119.095 121.300 0.022 0.000 2.534 89 W HA 0.527 5.183 4.660 -0.008 0.000 0.339 89 W C 0.226 176.757 176.519 0.019 0.000 0.961 89 W CA -0.307 57.051 57.345 0.022 0.000 1.545 89 W CB -0.002 29.470 29.460 0.020 0.000 1.104 89 W HN -0.129 nan 8.180 nan 0.000 0.538 90 G N 0.465 109.217 108.800 -0.081 0.000 3.222 90 G HA2 0.645 4.600 3.960 -0.008 0.000 0.263 90 G HA3 0.645 4.600 3.960 -0.008 0.000 0.263 90 G C -2.853 172.015 174.900 -0.054 0.000 1.312 90 G CA -1.864 43.221 45.100 -0.025 0.000 0.934 90 G HN -0.368 nan 8.290 nan 0.000 0.577 91 P HA 0.245 nan 4.420 nan 0.000 0.266 91 P C -0.533 176.725 177.300 -0.070 0.000 1.193 91 P CA 0.244 63.321 63.100 -0.040 0.000 0.770 91 P CB 0.591 32.277 31.700 -0.023 0.000 0.836 92 R N 1.263 121.727 120.500 -0.061 0.000 2.564 92 R HA 0.315 4.650 4.340 -0.008 0.000 0.284 92 R C 0.789 177.052 176.300 -0.061 0.000 1.031 92 R CA -0.387 55.672 56.100 -0.070 0.000 0.904 92 R CB 0.899 31.160 30.300 -0.064 0.000 1.199 92 R HN 0.311 nan 8.270 nan 0.000 0.443 93 T N 2.480 116.997 114.554 -0.061 0.000 2.684 93 T HA -0.074 4.271 4.350 -0.008 0.000 0.267 93 T C 0.159 174.819 174.700 -0.066 0.000 1.036 93 T CA 1.216 63.280 62.100 -0.059 0.000 1.148 93 T CB -0.136 68.701 68.868 -0.052 0.000 0.863 93 T HN 0.385 nan 8.240 nan 0.000 0.436 94 L N 0.439 121.628 121.223 -0.056 0.000 2.565 94 L HA 0.538 4.873 4.340 -0.008 0.000 0.261 94 L C -2.403 174.450 176.870 -0.027 0.000 0.932 94 L CA -0.734 54.076 54.840 -0.050 0.000 0.878 94 L CB 2.566 44.598 42.059 -0.045 0.000 1.333 94 L HN -0.129 nan 8.230 nan 0.000 0.409 95 D N 3.916 124.306 120.400 -0.017 0.000 2.696 95 D HA 0.543 5.178 4.640 -0.008 0.000 0.251 95 D C -1.624 174.695 176.300 0.031 0.000 1.188 95 D CA -0.037 53.974 54.000 0.018 0.000 0.876 95 D CB 1.382 42.203 40.800 0.034 0.000 1.334 95 D HN 0.548 nan 8.370 nan 0.000 0.540 96 L N 3.481 124.733 121.223 0.048 0.000 2.294 96 L HA 0.475 4.810 4.340 -0.008 0.000 0.283 96 L C -0.732 176.195 176.870 0.095 0.000 1.015 96 L CA -0.847 54.030 54.840 0.061 0.000 0.831 96 L CB 1.442 43.532 42.059 0.052 0.000 1.217 96 L HN 0.286 nan 8.230 nan 0.000 0.420 97 D N 3.865 124.333 120.400 0.112 0.000 2.278 97 D HA 0.439 5.074 4.640 -0.008 0.000 0.245 97 D C -0.001 176.398 176.300 0.165 0.000 1.052 97 D CA -0.237 53.865 54.000 0.169 0.000 0.834 97 D CB 2.688 43.607 40.800 0.199 0.000 1.194 97 D HN 0.264 nan 8.370 nan 0.000 0.481 98 I N 3.147 123.833 120.570 0.193 0.000 2.363 98 I HA 0.058 4.223 4.170 -0.008 0.000 0.292 98 I C 1.714 177.969 176.117 0.230 0.000 1.075 98 I CA -0.041 61.376 61.300 0.195 0.000 1.333 98 I CB 0.597 38.712 38.000 0.191 0.000 1.415 98 I HN 0.290 nan 8.210 nan 0.000 0.502 99 M N 5.784 125.503 119.600 0.197 0.000 2.134 99 M HA 0.111 4.586 4.480 -0.008 0.000 0.262 99 M C 0.234 176.670 176.300 0.225 0.000 1.076 99 M CA 1.528 56.943 55.300 0.193 0.000 1.143 99 M CB 0.222 32.888 32.600 0.110 0.000 1.346 99 M HN 0.409 nan 8.290 nan 0.000 0.421 100 L N -1.381 119.983 121.223 0.236 0.000 2.434 100 L HA 0.420 4.755 4.340 -0.008 0.000 0.260 100 L C -1.520 175.503 176.870 0.254 0.000 0.983 100 L CA -0.629 54.356 54.840 0.241 0.000 0.820 100 L CB 2.741 44.928 42.059 0.214 0.000 1.361 100 L HN -0.041 nan 8.230 nan 0.000 0.410 101 F N 2.101 122.102 119.950 0.085 0.000 2.434 101 F HA 0.620 5.142 4.527 -0.008 0.000 0.367 101 F C 0.883 176.698 175.800 0.025 0.000 1.093 101 F CA 0.283 58.303 58.000 0.033 0.000 1.085 101 F CB 0.799 39.817 39.000 0.031 0.000 1.322 101 F HN 0.680 nan 8.300 nan 0.000 0.452 102 G N 5.025 113.678 108.800 -0.244 0.000 2.614 102 G HA2 -0.426 3.529 3.960 -0.008 0.000 0.303 102 G HA3 -0.426 3.529 3.960 -0.008 0.000 0.303 102 G C 0.710 175.630 174.900 0.033 0.000 1.270 102 G CA 0.533 45.559 45.100 -0.122 0.000 0.988 102 G HN 0.741 nan 8.290 nan 0.000 0.551 103 N N 1.435 120.163 118.700 0.047 0.000 2.251 103 N HA 0.077 4.812 4.740 -0.008 0.000 0.217 103 N C 0.270 175.839 175.510 0.099 0.000 1.124 103 N CA 0.178 53.266 53.050 0.064 0.000 0.843 103 N CB 0.032 38.543 38.487 0.039 0.000 1.024 103 N HN 0.643 nan 8.380 nan 0.000 0.501 104 E N 0.288 120.575 120.200 0.145 0.000 2.349 104 E HA 0.200 4.546 4.350 -0.008 0.000 0.265 104 E C -0.651 176.028 176.600 0.132 0.000 1.064 104 E CA -0.317 56.172 56.400 0.149 0.000 0.886 104 E CB 2.245 32.070 29.700 0.209 0.000 1.036 104 E HN -0.084 nan 8.360 nan 0.000 0.413 105 V N 3.849 123.821 119.914 0.096 0.000 2.409 105 V HA 0.371 4.486 4.120 -0.008 0.000 0.291 105 V C -0.257 175.870 176.094 0.055 0.000 1.020 105 V CA -0.490 61.859 62.300 0.081 0.000 0.848 105 V CB 0.977 32.840 31.823 0.066 0.000 0.990 105 V HN 0.480 nan 8.190 nan 0.000 0.430 106 I N 4.563 125.161 120.570 0.047 0.000 2.447 106 I HA 0.458 4.623 4.170 -0.008 0.000 0.287 106 I C -0.473 175.652 176.117 0.013 0.000 1.023 106 I CA -0.352 60.957 61.300 0.015 0.000 1.083 106 I CB 1.732 39.724 38.000 -0.012 0.000 1.245 106 I HN 0.584 nan 8.210 nan 0.000 0.434 107 N N 4.517 123.219 118.700 0.003 0.000 2.776 107 N HA 0.407 5.142 4.740 -0.008 0.000 0.245 107 N C -0.838 174.664 175.510 -0.013 0.000 1.121 107 N CA -0.471 52.578 53.050 -0.002 0.000 0.852 107 N CB 1.520 40.009 38.487 0.003 0.000 1.142 107 N HN 0.677 nan 8.380 nan 0.000 0.514 108 T N -2.951 111.591 114.554 -0.021 0.000 2.883 108 T HA 0.293 4.638 4.350 -0.008 0.000 0.296 108 T C 0.881 175.561 174.700 -0.032 0.000 1.117 108 T CA -0.810 61.274 62.100 -0.026 0.000 1.006 108 T CB 2.214 71.064 68.868 -0.031 0.000 1.191 108 T HN 0.264 nan 8.240 nan 0.000 0.508 109 E N 0.543 120.724 120.200 -0.031 0.000 2.049 109 E HA -0.254 4.091 4.350 -0.008 0.000 0.198 109 E C 2.102 178.679 176.600 -0.037 0.000 1.007 109 E CA 1.388 57.767 56.400 -0.035 0.000 0.809 109 E CB -0.023 29.659 29.700 -0.029 0.000 0.749 109 E HN 0.644 nan 8.360 nan 0.000 0.450 110 R N -0.613 119.868 120.500 -0.033 0.000 2.119 110 R HA 0.015 4.350 4.340 -0.008 0.000 0.222 110 R C -0.122 176.161 176.300 -0.027 0.000 1.088 110 R CA 0.561 56.643 56.100 -0.029 0.000 0.984 110 R CB 0.172 30.455 30.300 -0.029 0.000 0.884 110 R HN 0.131 nan 8.270 nan 0.000 0.447 111 L N 0.324 121.529 121.223 -0.030 0.000 2.516 111 L HA 0.367 4.702 4.340 -0.008 0.000 0.267 111 L C -1.687 175.173 176.870 -0.017 0.000 0.957 111 L CA -0.121 54.706 54.840 -0.021 0.000 0.860 111 L CB 2.369 44.407 42.059 -0.035 0.000 1.265 111 L HN -0.159 nan 8.230 nan 0.000 0.403 112 T N 4.412 118.964 114.554 -0.003 0.000 2.786 112 T HA 0.777 5.122 4.350 -0.008 0.000 0.283 112 T C -1.021 173.714 174.700 0.057 0.000 0.992 112 T CA -0.371 61.737 62.100 0.013 0.000 0.954 112 T CB 1.370 70.233 68.868 -0.007 0.000 0.934 112 T HN 0.341 nan 8.240 nan 0.000 0.440 113 V N 6.094 126.053 119.914 0.075 0.000 2.760 113 V HA 0.426 4.541 4.120 -0.008 0.000 0.309 113 V C -2.419 173.751 176.094 0.127 0.000 1.077 113 V CA -2.359 60.016 62.300 0.124 0.000 0.910 113 V CB 2.253 34.157 31.823 0.134 0.000 1.008 113 V HN 0.617 nan 8.190 nan 0.000 0.424 114 P HA 0.010 nan 4.420 nan 0.000 0.268 114 P C -0.165 177.254 177.300 0.199 0.000 1.208 114 P CA 0.017 63.240 63.100 0.205 0.000 0.777 114 P CB 0.202 32.045 31.700 0.238 0.000 0.875 115 H N 2.796 121.940 119.070 0.123 0.000 3.140 115 H HA -0.142 4.409 4.556 -0.008 0.000 0.316 115 H C 0.879 176.244 175.328 0.062 0.000 0.986 115 H CA 0.521 56.638 56.048 0.113 0.000 1.397 115 H CB 0.338 30.136 29.762 0.060 0.000 1.377 115 H HN 0.500 nan 8.280 nan 0.000 0.585 116 Y N 3.144 123.295 120.300 -0.249 0.000 2.384 116 Y HA -0.110 4.435 4.550 -0.008 0.000 0.289 116 Y C 1.109 177.028 175.900 0.031 0.000 1.152 116 Y CA 1.399 59.442 58.100 -0.096 0.000 1.258 116 Y CB -0.036 38.336 38.460 -0.146 0.000 0.979 116 Y HN 0.538 nan 8.280 nan 0.000 0.549 117 D N -0.338 119.704 120.400 -0.596 0.000 2.500 117 D HA 0.046 4.681 4.640 -0.008 0.000 0.217 117 D C 1.876 178.054 176.300 -0.204 0.000 1.159 117 D CA 0.425 54.149 54.000 -0.460 0.000 0.828 117 D CB -0.193 40.155 40.800 -0.754 0.000 1.039 117 D HN 0.473 nan 8.370 nan 0.000 0.512 118 M N -0.761 118.796 119.600 -0.072 0.000 2.213 118 M HA -0.043 4.432 4.480 -0.008 0.000 0.263 118 M C 1.260 177.390 176.300 -0.283 0.000 1.062 118 M CA 1.296 56.453 55.300 -0.238 0.000 1.105 118 M CB -0.303 32.214 32.600 -0.139 0.000 1.385 118 M HN -0.208 nan 8.290 nan 0.000 0.417 119 K N 0.711 120.963 120.400 -0.246 0.000 2.555 119 K HA 0.042 4.357 4.320 -0.008 0.000 0.193 119 K C 0.553 177.062 176.600 -0.152 0.000 1.032 119 K CA 0.450 56.561 56.287 -0.292 0.000 1.004 119 K CB -0.183 32.114 32.500 -0.340 0.000 0.804 119 K HN 0.503 nan 8.250 nan 0.000 0.496 120 N N 0.767 119.395 118.700 -0.120 0.000 2.203 120 N HA 0.042 4.777 4.740 -0.008 0.000 0.207 120 N C -0.503 175.033 175.510 0.043 0.000 1.130 120 N CA 0.183 53.271 53.050 0.063 0.000 0.861 120 N CB 0.746 39.242 38.487 0.016 0.000 1.005 120 N HN 0.028 nan 8.380 nan 0.000 0.507 121 R N -0.124 120.186 120.500 -0.317 0.000 2.358 121 R HA 0.324 4.659 4.340 -0.008 0.000 0.309 121 R C 1.115 176.996 176.300 -0.697 0.000 1.026 121 R CA -0.366 55.397 56.100 -0.562 0.000 0.909 121 R CB 1.157 30.843 30.300 -1.023 0.000 1.153 121 R HN -0.032 nan 8.270 nan 0.000 0.515 122 G N 2.571 111.163 108.800 -0.347 0.000 2.450 122 G HA2 -0.281 3.674 3.960 -0.008 0.000 0.220 122 G HA3 -0.281 3.674 3.960 -0.008 0.000 0.220 122 G C 1.063 175.926 174.900 -0.061 0.000 1.130 122 G CA 0.584 45.562 45.100 -0.204 0.000 0.760 122 G HN 0.665 nan 8.290 nan 0.000 0.557 123 F N -0.848 119.108 119.950 0.010 0.000 2.604 123 F HA 0.362 4.884 4.527 -0.008 0.000 0.298 123 F C 2.247 178.016 175.800 -0.052 0.000 1.131 123 F CA 0.372 58.374 58.000 0.003 0.000 1.457 123 F CB -0.176 38.849 39.000 0.041 0.000 1.095 123 F HN 0.066 nan 8.300 nan 0.000 0.574 124 M N 0.014 119.343 119.600 -0.452 0.000 2.557 124 M HA 0.120 4.595 4.480 -0.008 0.000 0.262 124 M C 2.095 178.244 176.300 -0.251 0.000 1.168 124 M CA 0.831 55.948 55.300 -0.306 0.000 1.194 124 M CB -0.232 32.104 32.600 -0.440 0.000 1.311 124 M HN 0.211 nan 8.290 nan 0.000 0.489 125 L N -1.304 119.689 121.223 -0.384 0.000 2.056 125 L HA -0.166 4.169 4.340 -0.008 0.000 0.207 125 L C 2.153 178.831 176.870 -0.321 0.000 1.078 125 L CA 1.564 56.159 54.840 -0.409 0.000 0.749 125 L CB -0.552 41.079 42.059 -0.712 0.000 0.901 125 L HN 0.398 nan 8.230 nan 0.000 0.433 126 W N 0.484 121.628 121.300 -0.260 0.000 2.379 126 W HA -0.091 4.566 4.660 -0.005 0.000 0.307 126 W C -0.252 176.145 176.519 -0.203 0.000 1.200 126 W CA 0.603 57.819 57.345 -0.214 0.000 1.297 126 W CB -1.477 27.793 29.460 -0.317 0.000 1.140 126 W HN 0.081 nan 8.180 nan 0.000 0.507 127 P HA -0.183 nan 4.420 nan 0.000 0.217 127 P C 1.671 179.025 177.300 0.089 0.000 1.150 127 P CA 1.210 64.341 63.100 0.052 0.000 0.832 127 P CB -0.221 31.546 31.700 0.112 0.000 0.787 128 L N -1.141 120.083 121.223 0.002 0.000 2.046 128 L HA -0.117 4.218 4.340 -0.008 0.000 0.208 128 L C 2.185 179.008 176.870 -0.077 0.000 1.077 128 L CA 1.759 56.548 54.840 -0.085 0.000 0.747 128 L CB -1.507 40.444 42.059 -0.180 0.000 0.896 128 L HN -0.126 nan 8.230 nan 0.000 0.432 129 F N 0.470 120.328 119.950 -0.152 0.000 2.216 129 F HA -0.190 4.331 4.527 -0.009 0.000 0.300 129 F C 2.432 178.231 175.800 -0.002 0.000 1.085 129 F CA 1.859 59.784 58.000 -0.124 0.000 1.326 129 F CB -0.269 38.615 39.000 -0.192 0.000 1.027 129 F HN 0.358 nan 8.300 nan 0.000 0.497 130 E N 0.688 120.896 120.200 0.014 0.000 2.110 130 E HA -0.219 4.126 4.350 -0.008 0.000 0.193 130 E C 2.142 178.681 176.600 -0.101 0.000 0.988 130 E CA 1.854 58.243 56.400 -0.018 0.000 0.804 130 E CB -0.332 29.492 29.700 0.206 0.000 0.745 130 E HN 0.695 nan 8.360 nan 0.000 0.458 131 I N -3.331 117.203 120.570 -0.060 0.000 3.645 131 I HA 0.309 4.474 4.170 -0.008 0.000 0.300 131 I C 0.814 176.884 176.117 -0.079 0.000 1.260 131 I CA 0.271 61.551 61.300 -0.033 0.000 1.365 131 I CB 0.757 38.792 38.000 0.058 0.000 1.077 131 I HN -0.004 nan 8.210 nan 0.000 0.439 132 A N 2.350 125.056 122.820 -0.190 0.000 3.410 132 A HA 0.496 4.811 4.320 -0.008 0.000 0.276 132 A C -1.950 175.468 177.584 -0.277 0.000 0.995 132 A CA -0.745 51.159 52.037 -0.220 0.000 0.934 132 A CB -0.192 18.586 19.000 -0.370 0.000 1.191 132 A HN 0.099 nan 8.150 nan 0.000 0.511 133 P HA -0.151 nan 4.420 nan 0.000 0.222 133 P C 0.607 177.845 177.300 -0.104 0.000 1.147 133 P CA 1.204 64.002 63.100 -0.503 0.000 0.790 133 P CB 0.302 31.610 31.700 -0.654 0.000 0.780 134 E N -0.601 119.536 120.200 -0.106 0.000 2.465 134 E HA 0.105 4.450 4.350 -0.008 0.000 0.191 134 E C 0.732 177.289 176.600 -0.071 0.000 1.053 134 E CA -0.507 55.862 56.400 -0.051 0.000 0.869 134 E CB -0.109 29.562 29.700 -0.049 0.000 0.977 134 E HN 0.254 nan 8.360 nan 0.000 0.483 135 L N 1.897 123.041 121.223 -0.132 0.000 2.490 135 L HA 0.024 4.359 4.340 -0.008 0.000 0.274 135 L C -0.557 176.200 176.870 -0.188 0.000 1.201 135 L CA 0.000 54.707 54.840 -0.222 0.000 0.869 135 L CB 0.631 42.438 42.059 -0.419 0.000 1.123 135 L HN -0.216 nan 8.230 nan 0.000 0.484 136 V N 5.451 125.261 119.914 -0.174 0.000 2.487 136 V HA 0.337 4.452 4.120 -0.008 0.000 0.298 136 V C -0.077 175.946 176.094 -0.119 0.000 1.028 136 V CA -0.603 61.650 62.300 -0.078 0.000 0.860 136 V CB 1.439 33.255 31.823 -0.011 0.000 0.991 136 V HN 0.503 nan 8.190 nan 0.000 0.427 137 F N 5.056 124.988 119.950 -0.029 0.000 2.440 137 F HA 0.272 4.794 4.527 -0.009 0.000 0.323 137 F C -0.988 174.814 175.800 0.003 0.000 1.192 137 F CA -1.225 56.764 58.000 -0.018 0.000 1.252 137 F CB 0.381 39.365 39.000 -0.027 0.000 1.214 137 F HN 0.363 nan 8.300 nan 0.000 0.578 138 P HA -0.177 nan 4.420 nan 0.000 0.219 138 P C 0.667 178.036 177.300 0.116 0.000 1.146 138 P CA 1.475 64.656 63.100 0.135 0.000 0.808 138 P CB -0.057 31.724 31.700 0.134 0.000 0.779 139 D N -1.855 118.624 120.400 0.132 0.000 2.349 139 D HA 0.058 4.693 4.640 -0.008 0.000 0.224 139 D C 1.424 177.766 176.300 0.071 0.000 1.029 139 D CA 0.657 54.703 54.000 0.076 0.000 0.879 139 D CB -0.896 39.926 40.800 0.038 0.000 0.906 139 D HN 0.227 nan 8.370 nan 0.000 0.528 140 G N -0.020 108.839 108.800 0.099 0.000 2.195 140 G HA2 -0.280 3.675 3.960 -0.008 0.000 0.246 140 G HA3 -0.280 3.675 3.960 -0.008 0.000 0.246 140 G C -0.095 174.856 174.900 0.085 0.000 0.984 140 G CA 0.025 45.170 45.100 0.076 0.000 0.633 140 G HN 0.474 nan 8.290 nan 0.000 0.525 141 E N 0.799 121.068 120.200 0.114 0.000 2.338 141 E HA 0.516 4.861 4.350 -0.008 0.000 0.272 141 E C 0.816 177.534 176.600 0.198 0.000 1.029 141 E CA -0.207 56.256 56.400 0.106 0.000 0.872 141 E CB 0.610 30.327 29.700 0.028 0.000 1.015 141 E HN 0.402 nan 8.360 nan 0.000 0.417 142 M N 3.290 122.962 119.600 0.120 0.000 2.185 142 M HA 0.024 4.499 4.480 -0.008 0.000 0.357 142 M C 1.021 177.404 176.300 0.138 0.000 1.260 142 M CA -0.316 55.047 55.300 0.106 0.000 1.124 142 M CB 0.807 33.437 32.600 0.049 0.000 1.600 142 M HN 0.567 nan 8.290 nan 0.000 0.467 143 L N 5.135 126.441 121.223 0.139 0.000 2.042 143 L HA -0.211 4.124 4.340 -0.008 0.000 0.210 143 L C 2.645 179.500 176.870 -0.025 0.000 1.076 143 L CA 2.109 57.022 54.840 0.123 0.000 0.749 143 L CB -0.604 41.467 42.059 0.021 0.000 0.893 143 L HN 0.778 nan 8.230 nan 0.000 0.432 144 R N -1.071 119.435 120.500 0.009 0.000 2.096 144 R HA -0.224 4.111 4.340 -0.008 0.000 0.235 144 R C 2.153 178.404 176.300 -0.082 0.000 1.127 144 R CA 1.601 57.654 56.100 -0.078 0.000 0.968 144 R CB -0.781 29.563 30.300 0.073 0.000 0.861 144 R HN 0.400 nan 8.270 nan 0.000 0.440 145 Q N 1.290 121.079 119.800 -0.018 0.000 2.123 145 Q HA 0.043 4.378 4.340 -0.008 0.000 0.199 145 Q C 1.999 178.004 176.000 0.009 0.000 0.966 145 Q CA 1.444 57.254 55.803 0.012 0.000 0.845 145 Q CB -0.087 28.660 28.738 0.016 0.000 0.907 145 Q HN 0.507 nan 8.270 nan 0.000 0.439 146 I N -0.211 120.347 120.570 -0.021 0.000 2.163 146 I HA -0.300 3.865 4.170 -0.008 0.000 0.243 146 I C 1.925 178.018 176.117 -0.039 0.000 1.085 146 I CA 1.150 62.434 61.300 -0.027 0.000 1.347 146 I CB -0.261 37.703 38.000 -0.060 0.000 1.044 146 I HN 0.219 nan 8.210 nan 0.000 0.408 147 L N -0.557 120.550 121.223 -0.192 0.000 2.217 147 L HA -0.197 4.138 4.340 -0.008 0.000 0.211 147 L C 2.551 179.346 176.870 -0.125 0.000 1.107 147 L CA 0.878 55.536 54.840 -0.303 0.000 0.783 147 L CB -0.758 40.774 42.059 -0.878 0.000 0.919 147 L HN 0.392 nan 8.230 nan 0.000 0.442 148 H N 0.239 119.217 119.070 -0.153 0.000 2.546 148 H HA -0.105 4.446 4.556 -0.008 0.000 0.277 148 H C 2.053 177.364 175.328 -0.028 0.000 1.004 148 H CA 1.500 57.505 56.048 -0.072 0.000 1.231 148 H CB 0.365 30.092 29.762 -0.060 0.000 1.382 148 H HN 0.419 nan 8.280 nan 0.000 0.580 149 T N -1.532 112.991 114.554 -0.051 0.000 2.929 149 T HA -0.131 4.214 4.350 -0.008 0.000 0.271 149 T C 1.273 175.903 174.700 -0.117 0.000 1.085 149 T CA 0.844 62.896 62.100 -0.080 0.000 1.125 149 T CB -0.234 68.601 68.868 -0.054 0.000 0.874 149 T HN 0.427 nan 8.240 nan 0.000 0.494 150 R N -0.520 119.927 120.500 -0.089 0.000 3.770 150 R HA -0.198 4.137 4.340 -0.008 0.000 0.305 150 R C 1.322 177.587 176.300 -0.058 0.000 1.184 150 R CA 0.365 56.444 56.100 -0.034 0.000 0.823 150 R CB -1.863 28.392 30.300 -0.075 0.000 1.285 150 R HN 0.640 nan 8.270 nan 0.000 0.499 151 A N -0.352 122.379 122.820 -0.147 0.000 2.119 151 A HA 0.099 4.414 4.320 -0.008 0.000 0.217 151 A C 0.307 177.553 177.584 -0.563 0.000 1.153 151 A CA 0.791 52.586 52.037 -0.402 0.000 0.692 151 A CB 0.152 18.784 19.000 -0.613 0.000 0.799 151 A HN 0.210 nan 8.150 nan 0.000 0.458 152 F N 0.734 120.732 119.950 0.079 0.000 2.460 152 F HA 0.340 4.862 4.527 -0.009 0.000 0.341 152 F C -0.612 175.400 175.800 0.353 0.000 1.130 152 F CA -1.581 56.535 58.000 0.193 0.000 0.962 152 F CB 1.112 40.215 39.000 0.173 0.000 1.171 152 F HN -0.092 nan 8.300 nan 0.000 0.436 153 D N 2.755 123.357 120.400 0.337 0.000 2.488 153 D HA -0.043 4.592 4.640 -0.008 0.000 0.238 153 D C 0.184 176.493 176.300 0.015 0.000 1.138 153 D CA 0.132 54.232 54.000 0.167 0.000 0.873 153 D CB 0.927 41.776 40.800 0.081 0.000 1.183 153 D HN 0.424 nan 8.370 nan 0.000 0.458 154 K N 3.273 123.416 120.400 -0.429 0.000 2.378 154 K HA 0.105 4.420 4.320 -0.008 0.000 0.288 154 K C 0.029 176.348 176.600 -0.470 0.000 1.057 154 K CA -0.416 55.148 56.287 -1.206 0.000 0.971 154 K CB 0.246 31.949 32.500 -1.330 0.000 0.975 154 K HN 0.377 nan 8.250 nan 0.000 0.475 155 L N 3.749 124.793 121.223 -0.299 0.000 2.483 155 L HA 0.004 4.339 4.340 -0.008 0.000 0.275 155 L C 0.817 177.780 176.870 0.155 0.000 1.220 155 L CA -0.332 54.532 54.840 0.041 0.000 0.833 155 L CB 0.171 42.343 42.059 0.188 0.000 1.102 155 L HN 0.692 nan 8.230 nan 0.000 0.490 156 N N 1.934 120.713 118.700 0.131 0.000 2.508 156 N HA 0.111 4.846 4.740 -0.008 0.000 0.264 156 N C -0.309 175.286 175.510 0.142 0.000 1.216 156 N CA -0.098 53.011 53.050 0.099 0.000 0.943 156 N CB 0.663 39.178 38.487 0.045 0.000 1.113 156 N HN 0.433 nan 8.380 nan 0.000 0.447 157 K N 0.484 120.899 120.400 0.025 0.000 2.202 157 K HA 0.058 4.373 4.320 -0.008 0.000 0.264 157 K C 0.726 177.381 176.600 0.092 0.000 1.010 157 K CA -0.469 55.790 56.287 -0.046 0.000 0.940 157 K CB 1.177 33.598 32.500 -0.132 0.000 0.983 157 K HN 0.495 nan 8.250 nan 0.000 0.475 158 W N 0.000 121.285 121.300 -0.025 0.000 2.388 158 W HA 0.000 4.659 4.660 -0.002 0.000 0.303 158 W CA 0.000 57.366 57.345 0.035 0.000 1.226 158 W CB 0.000 29.524 29.460 0.108 0.000 1.126 158 W HN 0.000 nan 8.180 nan 0.000 0.535