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 2hq9_1_A DATA FIRST_RESID 0 DATA SEQUENCE GXLVRTLSAL ECTKVLTANR VGRLACAKDG QPYVVPLYYA YSDAHLYAFS DATA SEQUENCE XPGKKIEWXR ANPRVSVQVD EHGQGRGWKS VVVDGRYEEL PDLIGHKLQR DATA SEQUENCE DHAWSVLSKH TDWWEXXXXX XXXXXXXXXA PHVFFRILIE QVSGREASE 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 3.961 3.960 0.001 0.000 0.244 0 G C 0.000 174.904 174.900 0.007 0.000 0.946 0 G CA 0.000 45.109 45.100 0.016 0.000 0.502 3 V N 5.032 124.873 119.914 -0.121 0.000 2.540 3 V HA 0.814 4.935 4.120 0.001 0.000 0.302 3 V C -0.326 175.703 176.094 -0.109 0.000 1.035 3 V CA -0.564 61.640 62.300 -0.160 0.000 0.873 3 V CB 2.103 33.861 31.823 -0.108 0.000 0.992 3 V HN 0.814 nan 8.190 nan 0.000 0.428 4 R N 1.448 121.876 120.500 -0.121 0.000 2.836 4 R HA 0.730 5.071 4.340 0.001 0.000 0.269 4 R C -0.867 175.399 176.300 -0.057 0.000 1.010 4 R CA -0.724 55.333 56.100 -0.072 0.000 0.930 4 R CB 1.599 31.860 30.300 -0.065 0.000 1.218 4 R HN 0.447 nan 8.270 nan 0.000 0.473 5 T N 2.315 116.851 114.554 -0.030 0.000 2.907 5 T HA 0.269 4.620 4.350 0.001 0.000 0.298 5 T C 0.347 175.036 174.700 -0.018 0.000 1.017 5 T CA -0.415 61.677 62.100 -0.015 0.000 1.118 5 T CB 0.472 69.336 68.868 -0.006 0.000 0.948 5 T HN 0.239 nan 8.240 nan 0.000 0.531 6 L N 2.394 123.611 121.223 -0.011 0.000 2.421 6 L HA 0.402 4.743 4.340 0.001 0.000 0.263 6 L C 1.232 178.097 176.870 -0.008 0.000 1.122 6 L CA -0.824 54.009 54.840 -0.011 0.000 0.804 6 L CB 1.088 43.144 42.059 -0.005 0.000 1.150 6 L HN 0.762 nan 8.230 nan 0.000 0.457 7 S N 0.843 116.538 115.700 -0.008 0.000 2.608 7 S HA 0.268 4.739 4.470 0.001 0.000 0.261 7 S C 1.022 175.618 174.600 -0.006 0.000 1.314 7 S CA -0.095 58.102 58.200 -0.005 0.000 0.992 7 S CB 1.440 64.639 63.200 -0.002 0.000 0.935 7 S HN 0.698 nan 8.310 nan 0.000 0.564 8 A N 0.840 123.657 122.820 -0.005 0.000 1.902 8 A HA -0.035 4.286 4.320 0.001 0.000 0.217 8 A C 2.074 179.654 177.584 -0.006 0.000 1.181 8 A CA 1.580 53.612 52.037 -0.007 0.000 0.623 8 A CB -1.126 17.873 19.000 -0.001 0.000 0.818 8 A HN 0.913 nan 8.150 nan 0.000 0.443 9 L N 0.320 121.546 121.223 0.006 0.000 2.012 9 L HA -0.198 4.143 4.340 0.001 0.000 0.210 9 L C 2.174 179.047 176.870 0.005 0.000 1.073 9 L CA 2.489 57.337 54.840 0.014 0.000 0.748 9 L CB -0.829 41.241 42.059 0.019 0.000 0.891 9 L HN 0.549 nan 8.230 nan 0.000 0.431 10 E N -1.448 118.752 120.200 -0.000 0.000 2.110 10 E HA -0.241 4.109 4.350 0.001 0.000 0.193 10 E C 2.245 178.837 176.600 -0.013 0.000 0.988 10 E CA 1.542 57.941 56.400 -0.002 0.000 0.804 10 E CB -0.296 29.402 29.700 -0.003 0.000 0.745 10 E HN 0.615 nan 8.360 nan 0.000 0.458 11 C N 0.613 119.896 119.300 -0.027 0.000 2.429 11 C HA -0.142 4.319 4.460 0.001 0.000 0.277 11 C C 3.161 178.083 174.990 -0.113 0.000 1.262 11 C CA 1.531 60.515 59.018 -0.057 0.000 1.733 11 C CB -1.328 26.375 27.740 -0.062 0.000 2.010 11 C HN 0.641 nan 8.230 nan 0.000 0.483 12 T N -0.050 114.437 114.554 -0.112 0.000 2.833 12 T HA -0.192 4.158 4.350 0.001 0.000 0.269 12 T C 1.584 176.219 174.700 -0.109 0.000 1.054 12 T CA 1.476 63.459 62.100 -0.196 0.000 1.135 12 T CB -0.385 68.469 68.868 -0.023 0.000 0.869 12 T HN 0.610 nan 8.240 nan 0.000 0.466 13 K N 0.668 121.055 120.400 -0.021 0.000 2.057 13 K HA 0.035 4.355 4.320 0.001 0.000 0.206 13 K C 2.400 179.013 176.600 0.022 0.000 1.050 13 K CA 1.182 57.483 56.287 0.022 0.000 0.935 13 K CB -0.469 32.049 32.500 0.030 0.000 0.715 13 K HN 0.222 nan 8.250 nan 0.000 0.439 14 V N 2.061 121.976 119.914 0.001 0.000 2.343 14 V HA -0.234 3.886 4.120 0.001 0.000 0.247 14 V C 2.233 178.351 176.094 0.040 0.000 1.051 14 V CA 1.580 63.896 62.300 0.026 0.000 1.036 14 V CB -0.459 31.378 31.823 0.023 0.000 0.654 14 V HN 0.267 nan 8.190 nan 0.000 0.451 15 L N -0.314 120.881 121.223 -0.047 0.000 2.042 15 L HA -0.189 4.151 4.340 0.001 0.000 0.210 15 L C 2.607 179.580 176.870 0.172 0.000 1.076 15 L CA 2.020 56.849 54.840 -0.018 0.000 0.749 15 L CB -0.979 40.813 42.059 -0.443 0.000 0.893 15 L HN 0.343 nan 8.230 nan 0.000 0.432 16 T N -0.326 114.299 114.554 0.119 0.000 2.867 16 T HA -0.075 4.275 4.350 0.001 0.000 0.268 16 T C 1.814 176.602 174.700 0.147 0.000 1.057 16 T CA 1.159 63.395 62.100 0.228 0.000 1.136 16 T CB -0.117 68.893 68.868 0.237 0.000 0.874 16 T HN 0.426 nan 8.240 nan 0.000 0.466 17 A N 1.300 124.188 122.820 0.114 0.000 2.206 17 A HA 0.119 4.440 4.320 0.001 0.000 0.211 17 A C 0.919 178.557 177.584 0.089 0.000 1.158 17 A CA 0.279 52.372 52.037 0.092 0.000 0.761 17 A CB -0.008 19.042 19.000 0.083 0.000 0.801 17 A HN 0.356 nan 8.150 nan 0.000 0.473 18 N N -1.186 117.576 118.700 0.103 0.000 2.312 18 N HA 0.422 5.162 4.740 0.001 0.000 0.296 18 N C -0.127 175.338 175.510 -0.077 0.000 1.193 18 N CA -0.608 52.497 53.050 0.092 0.000 0.773 18 N CB 1.338 39.926 38.487 0.169 0.000 1.435 18 N HN 0.083 nan 8.380 nan 0.000 0.484 19 R N -0.219 120.216 120.500 -0.108 0.000 2.487 19 R HA 0.236 4.577 4.340 0.001 0.000 0.272 19 R C -0.238 175.994 176.300 -0.112 0.000 0.928 19 R CA -0.027 55.848 56.100 -0.375 0.000 1.077 19 R CB 0.785 30.901 30.300 -0.308 0.000 1.265 19 R HN 0.283 nan 8.270 nan 0.000 0.537 20 V N 0.436 120.450 119.914 0.167 0.000 2.628 20 V HA 0.834 4.954 4.120 0.001 0.000 0.306 20 V C -0.534 175.745 176.094 0.309 0.000 1.045 20 V CA -0.508 61.925 62.300 0.221 0.000 0.905 20 V CB 1.819 33.718 31.823 0.127 0.000 0.997 20 V HN 0.325 nan 8.190 nan 0.000 0.436 21 G N 4.932 113.884 108.800 0.253 0.000 2.733 21 G HA2 0.724 4.684 3.960 0.001 0.000 0.288 21 G HA3 0.724 4.684 3.960 0.001 0.000 0.288 21 G C -1.670 173.234 174.900 0.008 0.000 1.373 21 G CA -1.020 44.159 45.100 0.132 0.000 0.895 21 G HN 0.620 nan 8.290 nan 0.000 0.479 22 R N -0.840 119.637 120.500 -0.038 0.000 2.445 22 R HA 0.617 4.957 4.340 0.001 0.000 0.308 22 R C -0.886 175.366 176.300 -0.079 0.000 0.961 22 R CA -0.689 55.364 56.100 -0.078 0.000 0.862 22 R CB 1.655 31.901 30.300 -0.090 0.000 1.144 22 R HN 0.423 nan 8.270 nan 0.000 0.447 23 L N 2.007 123.174 121.223 -0.095 0.000 2.287 23 L HA 0.801 5.141 4.340 0.001 0.000 0.287 23 L C -0.948 175.852 176.870 -0.117 0.000 1.022 23 L CA -0.286 54.509 54.840 -0.075 0.000 0.814 23 L CB 1.579 43.612 42.059 -0.043 0.000 1.217 23 L HN 0.745 nan 8.230 nan 0.000 0.420 24 A N 4.861 127.636 122.820 -0.074 0.000 2.318 24 A HA 0.769 5.090 4.320 0.001 0.000 0.324 24 A C -0.233 177.353 177.584 0.004 0.000 1.170 24 A CA -0.252 51.751 52.037 -0.056 0.000 0.810 24 A CB 0.588 19.568 19.000 -0.033 0.000 1.198 24 A HN 1.044 nan 8.150 nan 0.000 0.484 25 C N 0.153 119.494 119.300 0.068 0.000 2.871 25 C HA 1.047 5.508 4.460 0.001 0.000 0.351 25 C C 0.188 175.349 174.990 0.286 0.000 1.338 25 C CA -0.205 58.904 59.018 0.152 0.000 1.686 25 C CB 0.990 28.834 27.740 0.173 0.000 2.135 25 C HN 1.839 nan 8.230 nan 0.000 0.476 26 A N 0.659 123.640 122.820 0.268 0.000 2.574 26 A HA 0.850 5.171 4.320 0.001 0.000 0.297 26 A C -1.230 176.260 177.584 -0.156 0.000 1.062 26 A CA -0.421 51.722 52.037 0.177 0.000 0.686 26 A CB 1.396 20.431 19.000 0.059 0.000 1.285 26 A HN 1.108 nan 8.150 nan 0.000 0.403 27 K N 1.629 121.712 120.400 -0.528 0.000 2.578 27 K HA 0.469 4.790 4.320 0.001 0.000 0.250 27 K C -1.166 175.146 176.600 -0.478 0.000 0.955 27 K CA -0.366 55.426 56.287 -0.825 0.000 0.825 27 K CB 0.838 32.196 32.500 -1.905 0.000 1.151 27 K HN 0.622 nan 8.250 nan 0.000 0.432 28 D N 3.764 123.980 120.400 -0.306 0.000 2.689 28 D HA -0.197 4.443 4.640 0.001 0.000 0.237 28 D C 0.721 176.945 176.300 -0.126 0.000 1.148 28 D CA 1.965 55.851 54.000 -0.190 0.000 0.656 28 D CB -1.185 39.505 40.800 -0.185 0.000 1.050 28 D HN 1.110 nan 8.370 nan 0.000 0.426 29 G N -0.494 108.247 108.800 -0.099 0.000 2.234 29 G HA2 -0.376 3.585 3.960 0.001 0.000 0.260 29 G HA3 -0.376 3.585 3.960 0.001 0.000 0.260 29 G C 0.262 175.157 174.900 -0.009 0.000 0.987 29 G CA 0.696 45.769 45.100 -0.045 0.000 0.625 29 G HN 0.606 nan 8.290 nan 0.000 0.532 30 Q N 1.865 121.660 119.800 -0.008 0.000 2.360 30 Q HA 0.613 4.954 4.340 0.001 0.000 0.254 30 Q C -2.366 173.764 176.000 0.216 0.000 0.975 30 Q CA -2.319 53.540 55.803 0.093 0.000 0.912 30 Q CB 1.452 30.265 28.738 0.125 0.000 1.212 30 Q HN 0.302 nan 8.270 nan 0.000 0.452 31 P HA 0.151 nan 4.420 nan 0.000 0.274 31 P C -1.714 175.795 177.300 0.347 0.000 1.246 31 P CA -0.214 63.035 63.100 0.249 0.000 0.795 31 P CB 0.382 32.156 31.700 0.124 0.000 1.006 32 Y N 0.990 121.356 120.300 0.111 0.000 2.362 32 Y HA 0.538 5.089 4.550 0.001 0.000 0.326 32 Y C -1.891 173.964 175.900 -0.075 0.000 1.083 32 Y CA -1.226 56.835 58.100 -0.066 0.000 1.073 32 Y CB 1.272 39.526 38.460 -0.344 0.000 1.211 32 Y HN 0.211 nan 8.280 nan 0.000 0.433 33 V N 8.352 128.023 119.914 -0.405 0.000 2.531 33 V HA 0.901 5.021 4.120 0.001 0.000 0.301 33 V C -1.577 174.217 176.094 -0.500 0.000 1.034 33 V CA -0.264 61.806 62.300 -0.383 0.000 0.865 33 V CB 1.430 33.150 31.823 -0.171 0.000 0.995 33 V HN 0.873 nan 8.190 nan 0.000 0.424 34 V N 4.731 124.364 119.914 -0.468 0.000 3.078 34 V HA 0.827 4.947 4.120 0.001 0.000 0.311 34 V C -2.803 173.152 176.094 -0.232 0.000 1.138 34 V CA -2.334 59.745 62.300 -0.368 0.000 1.007 34 V CB 2.041 33.601 31.823 -0.439 0.000 1.045 34 V HN 0.724 nan 8.190 nan 0.000 0.432 35 P HA 0.504 nan 4.420 nan 0.000 0.271 35 P C -1.110 176.062 177.300 -0.215 0.000 1.218 35 P CA -0.087 62.907 63.100 -0.177 0.000 0.780 35 P CB 1.513 33.111 31.700 -0.171 0.000 0.901 36 L N 2.977 124.090 121.223 -0.184 0.000 2.526 36 L HA 0.411 4.751 4.340 0.001 0.000 0.263 36 L C -1.461 175.389 176.870 -0.033 0.000 0.943 36 L CA -0.723 54.039 54.840 -0.129 0.000 0.859 36 L CB 1.401 43.468 42.059 0.013 0.000 1.313 36 L HN 0.156 nan 8.230 nan 0.000 0.406 37 Y N 4.688 125.038 120.300 0.084 0.000 2.316 37 Y HA 0.496 5.046 4.550 0.001 0.000 0.331 37 Y C -0.314 175.662 175.900 0.127 0.000 1.083 37 Y CA 0.053 58.214 58.100 0.102 0.000 1.206 37 Y CB 0.745 39.292 38.460 0.144 0.000 1.195 37 Y HN 0.540 nan 8.280 nan 0.000 0.497 38 Y N 0.017 120.447 120.300 0.217 0.000 2.605 38 Y HA 0.933 5.483 4.550 0.001 0.000 0.343 38 Y C -1.376 174.612 175.900 0.147 0.000 1.036 38 Y CA -2.234 55.953 58.100 0.144 0.000 1.065 38 Y CB 1.255 39.775 38.460 0.099 0.000 1.288 38 Y HN 0.588 nan 8.280 nan 0.000 0.481 39 A N 2.349 125.321 122.820 0.253 0.000 2.319 39 A HA 0.524 4.844 4.320 0.001 0.000 0.310 39 A C -2.109 175.777 177.584 0.503 0.000 1.152 39 A CA -0.679 51.493 52.037 0.225 0.000 0.783 39 A CB 0.237 19.323 19.000 0.143 0.000 1.184 39 A HN 0.809 nan 8.150 nan 0.000 0.474 40 Y N 2.504 123.047 120.300 0.406 0.000 2.304 40 Y HA 0.575 5.126 4.550 0.001 0.000 0.328 40 Y C 0.219 176.315 175.900 0.327 0.000 1.123 40 Y CA -0.056 58.281 58.100 0.395 0.000 1.218 40 Y CB 1.162 39.836 38.460 0.356 0.000 1.207 40 Y HN 0.633 nan 8.280 nan 0.000 0.495 41 S N 5.862 121.291 115.700 -0.451 0.000 2.652 41 S HA 0.316 4.786 4.470 0.001 0.000 0.273 41 S C -0.606 173.802 174.600 -0.319 0.000 1.172 41 S CA -0.181 57.788 58.200 -0.384 0.000 1.009 41 S CB 0.412 63.573 63.200 -0.064 0.000 1.094 41 S HN 1.046 nan 8.310 nan 0.000 0.471 42 D N 3.462 123.630 120.400 -0.387 0.000 4.072 42 D HA -0.287 4.353 4.640 0.001 0.000 0.146 42 D C 0.967 177.256 176.300 -0.018 0.000 0.777 42 D CA 2.489 56.425 54.000 -0.107 0.000 1.099 42 D CB -1.245 39.574 40.800 0.032 0.000 0.497 42 D HN 1.045 nan 8.370 nan 0.000 0.483 43 A N 0.254 123.142 122.820 0.114 0.000 2.337 43 A HA 0.316 4.637 4.320 0.001 0.000 0.227 43 A C -0.029 177.381 177.584 -0.289 0.000 1.259 43 A CA 0.840 52.832 52.037 -0.076 0.000 0.870 43 A CB -0.277 18.595 19.000 -0.214 0.000 0.927 43 A HN 0.468 nan 8.150 nan 0.000 0.497 44 H N -1.776 117.303 119.070 0.015 0.000 2.930 44 H HA 0.594 5.150 4.556 0.001 0.000 0.371 44 H C -0.963 174.353 175.328 -0.021 0.000 1.169 44 H CA -0.642 55.349 56.048 -0.096 0.000 1.157 44 H CB 1.313 30.860 29.762 -0.358 0.000 1.789 44 H HN 0.115 nan 8.280 nan 0.000 0.547 45 L N 2.656 123.896 121.223 0.029 0.000 2.295 45 L HA 0.420 4.760 4.340 0.001 0.000 0.285 45 L C -0.896 175.870 176.870 -0.174 0.000 1.035 45 L CA -0.699 54.193 54.840 0.086 0.000 0.806 45 L CB 0.520 42.571 42.059 -0.013 0.000 1.214 45 L HN 0.482 nan 8.230 nan 0.000 0.426 46 Y N 1.739 122.054 120.300 0.025 0.000 2.387 46 Y HA 0.766 5.317 4.550 0.001 0.000 0.336 46 Y C 0.306 176.073 175.900 -0.221 0.000 1.067 46 Y CA -0.520 57.457 58.100 -0.205 0.000 1.114 46 Y CB 2.125 40.557 38.460 -0.048 0.000 1.208 46 Y HN 0.674 nan 8.280 nan 0.000 0.458 47 A N 2.234 124.740 122.820 -0.522 0.000 2.609 47 A HA 0.836 5.156 4.320 0.001 0.000 0.291 47 A C -2.083 175.212 177.584 -0.483 0.000 1.096 47 A CA -0.730 51.071 52.037 -0.394 0.000 0.684 47 A CB 0.966 19.690 19.000 -0.461 0.000 1.282 47 A HN 0.510 nan 8.150 nan 0.000 0.412 48 F N 0.370 120.454 119.950 0.223 0.000 2.522 48 F HA 0.843 5.371 4.527 0.001 0.000 0.324 48 F C 0.798 176.905 175.800 0.512 0.000 1.077 48 F CA -0.079 58.202 58.000 0.469 0.000 0.944 48 F CB 2.483 41.818 39.000 0.559 0.000 1.175 48 F HN 0.684 nan 8.300 nan 0.000 0.468 52 G N 0.297 109.120 108.800 0.038 0.000 2.344 52 G HA2 0.237 4.198 3.960 0.001 0.000 0.282 52 G HA3 0.237 4.198 3.960 0.001 0.000 0.282 52 G C 0.144 175.021 174.900 -0.038 0.000 1.281 52 G CA 0.017 45.122 45.100 0.008 0.000 0.877 52 G HN 0.673 nan 8.290 nan 0.000 0.494 53 K N 0.542 120.883 120.400 -0.098 0.000 2.026 53 K HA -0.116 4.205 4.320 0.001 0.000 0.208 53 K C 2.594 179.051 176.600 -0.239 0.000 1.048 53 K CA 2.185 58.316 56.287 -0.260 0.000 0.929 53 K CB -0.330 31.853 32.500 -0.527 0.000 0.713 53 K HN 0.502 nan 8.250 nan 0.000 0.439 54 K N 0.275 120.628 120.400 -0.078 0.000 2.057 54 K HA -0.140 4.180 4.320 0.001 0.000 0.207 54 K C 1.993 178.500 176.600 -0.155 0.000 1.049 54 K CA 1.429 57.687 56.287 -0.049 0.000 0.931 54 K CB -0.330 32.134 32.500 -0.059 0.000 0.714 54 K HN 0.092 nan 8.250 nan 0.000 0.440 55 I N 2.384 122.852 120.570 -0.171 0.000 2.226 55 I HA -0.179 3.991 4.170 0.001 0.000 0.245 55 I C 2.276 178.294 176.117 -0.166 0.000 1.100 55 I CA 1.497 62.653 61.300 -0.241 0.000 1.374 55 I CB -1.074 36.869 38.000 -0.095 0.000 1.057 55 I HN 0.320 nan 8.210 nan 0.000 0.413 56 E N -0.536 119.645 120.200 -0.032 0.000 2.110 56 E HA -0.194 4.157 4.350 0.001 0.000 0.193 56 E C 0.561 177.240 176.600 0.131 0.000 0.988 56 E CA 0.835 57.268 56.400 0.056 0.000 0.804 56 E CB -0.061 29.710 29.700 0.118 0.000 0.745 56 E HN 0.282 nan 8.360 nan 0.000 0.458 60 A N 1.250 124.030 122.820 -0.066 0.000 1.929 60 A HA 0.006 4.327 4.320 0.001 0.000 0.216 60 A C 0.762 178.298 177.584 -0.080 0.000 1.176 60 A CA 1.517 53.507 52.037 -0.077 0.000 0.628 60 A CB -0.125 18.798 19.000 -0.128 0.000 0.816 60 A HN 0.198 nan 8.150 nan 0.000 0.444 61 N N -0.915 117.733 118.700 -0.088 0.000 2.577 61 N HA 0.279 5.019 4.740 0.001 0.000 0.275 61 N C -2.502 172.983 175.510 -0.042 0.000 1.091 61 N CA -1.918 51.092 53.050 -0.066 0.000 0.843 61 N CB 1.733 40.163 38.487 -0.095 0.000 1.295 61 N HN -0.074 nan 8.380 nan 0.000 0.530 62 P HA 0.002 nan 4.420 nan 0.000 0.237 62 P C -0.328 177.007 177.300 0.058 0.000 1.178 62 P CA 0.328 63.471 63.100 0.073 0.000 0.766 62 P CB 0.320 32.098 31.700 0.129 0.000 0.876 63 R N 0.988 121.501 120.500 0.021 0.000 2.404 63 R HA 0.292 4.633 4.340 0.001 0.000 0.315 63 R C 0.452 176.763 176.300 0.018 0.000 1.032 63 R CA -0.030 56.080 56.100 0.017 0.000 0.992 63 R CB 0.438 30.739 30.300 0.002 0.000 0.959 63 R HN 0.059 nan 8.270 nan 0.000 0.428 64 V N -1.142 118.786 119.914 0.023 0.000 3.158 64 V HA 0.748 4.868 4.120 0.001 0.000 0.311 64 V C -0.610 175.486 176.094 0.004 0.000 1.181 64 V CA -0.877 61.434 62.300 0.019 0.000 1.054 64 V CB 2.276 34.118 31.823 0.032 0.000 1.085 64 V HN 0.589 nan 8.190 nan 0.000 0.446 65 S N 0.063 115.759 115.700 -0.006 0.000 2.536 65 S HA 0.865 5.336 4.470 0.001 0.000 0.287 65 S C -1.295 173.282 174.600 -0.039 0.000 1.101 65 S CA -0.425 57.761 58.200 -0.023 0.000 0.950 65 S CB 1.737 64.924 63.200 -0.023 0.000 1.056 65 S HN 1.144 nan 8.310 nan 0.000 0.481 66 V N 4.589 124.467 119.914 -0.060 0.000 2.638 66 V HA 0.585 4.706 4.120 0.001 0.000 0.306 66 V C -0.598 175.437 176.094 -0.098 0.000 1.052 66 V CA -0.681 61.566 62.300 -0.087 0.000 0.885 66 V CB 1.797 33.544 31.823 -0.128 0.000 0.999 66 V HN 0.847 nan 8.190 nan 0.000 0.424 67 Q N 3.222 122.969 119.800 -0.087 0.000 2.337 67 Q HA 0.751 5.091 4.340 0.001 0.000 0.266 67 Q C -1.954 174.009 176.000 -0.062 0.000 1.023 67 Q CA -0.380 55.378 55.803 -0.076 0.000 0.829 67 Q CB 2.326 31.022 28.738 -0.070 0.000 1.306 67 Q HN 0.578 nan 8.270 nan 0.000 0.449 68 V N 3.455 123.341 119.914 -0.046 0.000 2.760 68 V HA 0.474 4.595 4.120 0.001 0.000 0.309 68 V C -1.132 174.967 176.094 0.007 0.000 1.077 68 V CA -0.738 61.567 62.300 0.008 0.000 0.910 68 V CB 2.265 34.109 31.823 0.034 0.000 1.008 68 V HN 0.963 nan 8.190 nan 0.000 0.424 69 D N 1.638 122.044 120.400 0.010 0.000 2.570 69 D HA 0.767 5.408 4.640 0.001 0.000 0.244 69 D C -1.018 175.287 176.300 0.008 0.000 1.178 69 D CA -0.810 53.190 54.000 0.001 0.000 0.881 69 D CB 1.938 42.688 40.800 -0.084 0.000 1.453 69 D HN 0.700 nan 8.370 nan 0.000 0.447 70 E N -1.133 119.079 120.200 0.020 0.000 2.413 70 E HA 0.425 4.776 4.350 0.001 0.000 0.277 70 E C -1.099 175.502 176.600 0.000 0.000 0.958 70 E CA -0.971 55.441 56.400 0.020 0.000 0.779 70 E CB 1.127 30.881 29.700 0.089 0.000 1.278 70 E HN 0.511 nan 8.360 nan 0.000 0.456 71 H N -0.229 118.917 119.070 0.127 0.000 2.690 71 H HA 0.479 5.036 4.556 0.001 0.000 0.365 71 H C 0.516 175.917 175.328 0.122 0.000 1.142 71 H CA 1.104 57.237 56.048 0.141 0.000 1.417 71 H CB 1.384 31.206 29.762 0.099 0.000 1.446 71 H HN 0.661 nan 8.280 nan 0.000 0.599 72 G N -0.012 108.936 108.800 0.246 0.000 3.122 72 G HA2 0.155 4.115 3.960 0.001 0.000 0.180 72 G HA3 0.155 4.115 3.960 0.001 0.000 0.180 72 G C -0.733 174.233 174.900 0.110 0.000 1.279 72 G CA -0.660 44.519 45.100 0.132 0.000 0.987 72 G HN 0.447 nan 8.290 nan 0.000 0.589 73 Q N 0.570 120.405 119.800 0.058 0.000 2.289 73 Q HA 0.380 4.721 4.340 0.001 0.000 0.273 73 Q C 1.167 177.197 176.000 0.050 0.000 1.029 73 Q CA 1.082 56.911 55.803 0.043 0.000 0.896 73 Q CB 0.686 29.436 28.738 0.019 0.000 1.182 73 Q HN 1.124 nan 8.270 nan 0.000 0.385 74 G N 4.203 113.032 108.800 0.049 0.000 2.634 74 G HA2 -0.369 3.591 3.960 0.001 0.000 0.318 74 G HA3 -0.369 3.591 3.960 0.001 0.000 0.318 74 G C 0.689 175.645 174.900 0.093 0.000 1.207 74 G CA 0.316 45.447 45.100 0.052 0.000 0.987 74 G HN 0.611 nan 8.290 nan 0.000 0.547 75 R N 2.429 122.988 120.500 0.098 0.000 2.310 75 R HA 0.209 4.550 4.340 0.001 0.000 0.202 75 R C 1.647 178.077 176.300 0.216 0.000 0.933 75 R CA 0.792 56.987 56.100 0.158 0.000 1.054 75 R CB -0.596 29.779 30.300 0.126 0.000 0.985 75 R HN 0.704 nan 8.270 nan 0.000 0.489 76 G N 1.066 109.935 108.800 0.115 0.000 2.636 76 G HA2 0.181 4.142 3.960 0.001 0.000 0.246 76 G HA3 0.181 4.142 3.960 0.001 0.000 0.246 76 G C -0.145 174.850 174.900 0.158 0.000 1.216 76 G CA -0.320 44.779 45.100 -0.002 0.000 0.854 76 G HN 0.292 nan 8.290 nan 0.000 0.572 77 W N -1.102 120.208 121.300 0.017 0.000 2.989 77 W HA 0.662 5.323 4.660 0.002 0.000 0.344 77 W C -1.485 175.024 176.519 -0.017 0.000 1.233 77 W CA -1.115 56.221 57.345 -0.015 0.000 1.187 77 W CB 1.076 30.500 29.460 -0.061 0.000 1.443 77 W HN 0.429 nan 8.180 nan 0.000 0.573 78 K N 1.263 121.878 120.400 0.359 0.000 2.422 78 K HA 0.571 4.891 4.320 0.001 0.000 0.251 78 K C -0.974 175.829 176.600 0.339 0.000 0.933 78 K CA -0.610 55.841 56.287 0.273 0.000 0.798 78 K CB 2.552 35.117 32.500 0.108 0.000 1.238 78 K HN 0.414 nan 8.250 nan 0.000 0.428 79 S N 1.534 117.433 115.700 0.332 0.000 2.536 79 S HA 0.664 5.134 4.470 0.001 0.000 0.287 79 S C -1.404 173.257 174.600 0.101 0.000 1.101 79 S CA -0.632 57.679 58.200 0.184 0.000 0.950 79 S CB 1.232 64.533 63.200 0.168 0.000 1.056 79 S HN 0.252 nan 8.310 nan 0.000 0.481 80 V N 3.977 123.910 119.914 0.032 0.000 2.680 80 V HA 0.677 4.797 4.120 0.001 0.000 0.309 80 V C -0.804 175.270 176.094 -0.034 0.000 1.052 80 V CA -0.600 61.696 62.300 -0.007 0.000 0.908 80 V CB 2.038 33.837 31.823 -0.040 0.000 1.001 80 V HN 0.748 nan 8.190 nan 0.000 0.431 81 V N 4.610 124.502 119.914 -0.036 0.000 2.531 81 V HA 0.489 4.609 4.120 0.001 0.000 0.301 81 V C -0.405 175.655 176.094 -0.057 0.000 1.034 81 V CA -0.620 61.651 62.300 -0.048 0.000 0.865 81 V CB 2.061 33.866 31.823 -0.030 0.000 0.995 81 V HN 0.585 nan 8.190 nan 0.000 0.424 82 V N 3.777 123.647 119.914 -0.074 0.000 2.394 82 V HA 0.436 4.557 4.120 0.001 0.000 0.282 82 V C -0.521 175.543 176.094 -0.050 0.000 1.031 82 V CA -0.602 61.655 62.300 -0.072 0.000 0.881 82 V CB 1.888 33.651 31.823 -0.100 0.000 0.982 82 V HN 0.828 nan 8.190 nan 0.000 0.451 83 D N 3.922 124.298 120.400 -0.039 0.000 2.274 83 D HA 0.615 5.256 4.640 0.001 0.000 0.239 83 D C 0.314 176.597 176.300 -0.028 0.000 1.104 83 D CA 0.322 54.305 54.000 -0.027 0.000 0.840 83 D CB 1.921 42.708 40.800 -0.021 0.000 1.100 83 D HN 0.747 nan 8.370 nan 0.000 0.477 84 G N 0.999 109.789 108.800 -0.017 0.000 2.680 84 G HA2 0.620 4.580 3.960 0.001 0.000 0.290 84 G HA3 0.620 4.580 3.960 0.001 0.000 0.290 84 G C -1.132 173.776 174.900 0.012 0.000 1.355 84 G CA -0.926 44.166 45.100 -0.013 0.000 0.903 84 G HN 0.321 nan 8.290 nan 0.000 0.474 85 R N -0.095 120.415 120.500 0.018 0.000 2.439 85 R HA 0.417 4.758 4.340 0.001 0.000 0.310 85 R C -1.361 174.994 176.300 0.093 0.000 0.955 85 R CA -0.820 55.311 56.100 0.051 0.000 0.853 85 R CB 1.280 31.595 30.300 0.025 0.000 1.171 85 R HN 0.607 nan 8.270 nan 0.000 0.449 86 Y N 2.961 123.253 120.300 -0.013 0.000 2.620 86 Y HA 0.051 4.602 4.550 0.001 0.000 0.330 86 Y C -0.571 175.317 175.900 -0.019 0.000 1.186 86 Y CA 0.627 58.719 58.100 -0.013 0.000 1.467 86 Y CB 0.682 39.102 38.460 -0.066 0.000 1.262 86 Y HN 0.625 nan 8.280 nan 0.000 0.550 87 E N 5.872 125.752 120.200 -0.533 0.000 2.265 87 E HA 0.172 4.523 4.350 0.001 0.000 0.262 87 E C -1.444 174.681 176.600 -0.791 0.000 0.889 87 E CA -0.725 55.338 56.400 -0.561 0.000 0.789 87 E CB 0.959 30.491 29.700 -0.280 0.000 1.221 87 E HN 0.817 nan 8.360 nan 0.000 0.414 88 E N 4.277 124.006 120.200 -0.786 0.000 2.360 88 E HA 0.182 4.533 4.350 0.001 0.000 0.269 88 E C -0.842 175.587 176.600 -0.285 0.000 1.022 88 E CA -0.243 55.873 56.400 -0.474 0.000 0.887 88 E CB 0.710 30.300 29.700 -0.183 0.000 0.990 88 E HN 0.484 nan 8.360 nan 0.000 0.426 89 L N 7.619 128.702 121.223 -0.234 0.000 2.337 89 L HA 0.383 4.724 4.340 0.001 0.000 0.269 89 L C -1.964 174.938 176.870 0.053 0.000 1.018 89 L CA -2.106 52.603 54.840 -0.218 0.000 0.876 89 L CB 1.084 42.906 42.059 -0.395 0.000 1.236 89 L HN 0.487 nan 8.230 nan 0.000 0.436 90 P HA -0.057 nan 4.420 nan 0.000 0.270 90 P C -0.635 176.777 177.300 0.187 0.000 1.227 90 P CA -0.256 62.925 63.100 0.134 0.000 0.788 90 P CB 0.965 32.735 31.700 0.116 0.000 0.926 91 D N 0.827 121.315 120.400 0.146 0.000 2.558 91 D HA 0.277 4.918 4.640 0.001 0.000 0.221 91 D C -0.444 175.918 176.300 0.103 0.000 1.143 91 D CA 0.038 54.113 54.000 0.124 0.000 1.010 91 D CB -1.132 39.715 40.800 0.079 0.000 1.068 91 D HN 0.180 nan 8.370 nan 0.000 0.511 92 L N 1.877 123.184 121.223 0.139 0.000 2.303 92 L HA 0.428 4.768 4.340 0.001 0.000 0.266 92 L C 1.419 178.314 176.870 0.042 0.000 1.011 92 L CA -1.175 53.713 54.840 0.081 0.000 0.818 92 L CB 1.151 43.259 42.059 0.083 0.000 1.326 92 L HN 0.010 nan 8.230 nan 0.000 0.435 93 I N 1.466 122.034 120.570 -0.004 0.000 2.286 93 I HA -0.112 4.058 4.170 0.001 0.000 0.248 93 I C 2.045 178.128 176.117 -0.056 0.000 1.115 93 I CA 1.950 63.237 61.300 -0.022 0.000 1.392 93 I CB -0.389 37.597 38.000 -0.025 0.000 1.065 93 I HN 0.757 nan 8.210 nan 0.000 0.418 94 G N -0.737 107.982 108.800 -0.135 0.000 2.470 94 G HA2 -0.225 3.735 3.960 0.001 0.000 0.220 94 G HA3 -0.225 3.735 3.960 0.001 0.000 0.220 94 G C 1.349 176.065 174.900 -0.306 0.000 1.121 94 G CA 0.926 45.873 45.100 -0.256 0.000 0.766 94 G HN 0.566 nan 8.290 nan 0.000 0.553 95 H N -0.912 118.187 119.070 0.048 0.000 2.652 95 H HA 0.226 4.783 4.556 0.001 0.000 0.274 95 H C 1.964 177.340 175.328 0.080 0.000 1.021 95 H CA 0.180 56.285 56.048 0.095 0.000 1.187 95 H CB 0.560 30.421 29.762 0.164 0.000 1.505 95 H HN 0.402 nan 8.280 nan 0.000 0.530 96 K N 0.970 121.429 120.400 0.097 0.000 2.057 96 K HA -0.096 4.224 4.320 0.001 0.000 0.206 96 K C 1.930 178.535 176.600 0.010 0.000 1.050 96 K CA 0.554 56.860 56.287 0.032 0.000 0.935 96 K CB 0.112 32.615 32.500 0.004 0.000 0.715 96 K HN 0.045 nan 8.250 nan 0.000 0.439 97 L N 1.939 123.170 121.223 0.014 0.000 2.046 97 L HA -0.189 4.152 4.340 0.001 0.000 0.208 97 L C 2.152 179.027 176.870 0.009 0.000 1.077 97 L CA 1.714 56.557 54.840 0.005 0.000 0.747 97 L CB -0.464 41.587 42.059 -0.013 0.000 0.896 97 L HN 0.248 nan 8.230 nan 0.000 0.432 98 Q N -0.999 118.804 119.800 0.005 0.000 2.096 98 Q HA -0.254 4.086 4.340 0.001 0.000 0.204 98 Q C 2.427 178.426 176.000 -0.002 0.000 0.982 98 Q CA 2.027 57.780 55.803 -0.084 0.000 0.850 98 Q CB -0.283 28.440 28.738 -0.025 0.000 0.901 98 Q HN 0.446 nan 8.270 nan 0.000 0.422 99 R N 0.390 120.869 120.500 -0.035 0.000 2.075 99 R HA -0.154 4.186 4.340 0.001 0.000 0.232 99 R C 1.262 177.490 176.300 -0.120 0.000 1.126 99 R CA 1.618 57.422 56.100 -0.493 0.000 0.963 99 R CB 0.077 29.981 30.300 -0.660 0.000 0.858 99 R HN 0.240 nan 8.270 nan 0.000 0.435 100 D N -0.819 119.559 120.400 -0.037 0.000 2.117 100 D HA -0.157 4.484 4.640 0.001 0.000 0.198 100 D C 1.738 178.090 176.300 0.087 0.000 0.982 100 D CA 1.307 55.327 54.000 0.033 0.000 0.828 100 D CB -0.354 40.456 40.800 0.017 0.000 0.967 100 D HN 0.388 nan 8.370 nan 0.000 0.464 101 H N 0.752 119.818 119.070 -0.006 0.000 2.321 101 H HA 0.003 4.559 4.556 0.001 0.000 0.300 101 H C 1.830 177.175 175.328 0.028 0.000 1.087 101 H CA 2.185 58.224 56.048 -0.015 0.000 1.319 101 H CB -0.154 29.566 29.762 -0.070 0.000 1.379 101 H HN 0.041 nan 8.280 nan 0.000 0.501 102 A N 1.059 123.868 122.820 -0.018 0.000 1.877 102 A HA -0.207 4.113 4.320 0.001 0.000 0.216 102 A C 2.523 180.236 177.584 0.214 0.000 1.186 102 A CA 1.381 53.484 52.037 0.109 0.000 0.620 102 A CB -1.618 17.607 19.000 0.375 0.000 0.822 102 A HN 0.814 nan 8.150 nan 0.000 0.443 103 W N 1.660 122.980 121.300 0.033 0.000 2.342 103 W HA -0.240 4.420 4.660 0.001 0.000 0.297 103 W C 2.535 178.917 176.519 -0.228 0.000 1.213 103 W CA 2.147 59.367 57.345 -0.208 0.000 1.251 103 W CB -0.090 29.173 29.460 -0.328 0.000 1.136 103 W HN 0.554 nan 8.180 nan 0.000 0.526 104 S N -0.197 115.416 115.700 -0.144 0.000 2.402 104 S HA -0.170 4.301 4.470 0.001 0.000 0.229 104 S C 1.587 175.993 174.600 -0.323 0.000 1.021 104 S CA 1.432 59.484 58.200 -0.245 0.000 0.974 104 S CB -0.745 62.367 63.200 -0.146 0.000 0.800 104 S HN 0.057 nan 8.310 nan 0.000 0.484 105 V N 1.085 120.787 119.914 -0.354 0.000 2.591 105 V HA 0.181 4.302 4.120 0.001 0.000 0.249 105 V C 2.046 177.911 176.094 -0.381 0.000 1.053 105 V CA 1.239 63.339 62.300 -0.333 0.000 1.068 105 V CB -0.531 31.093 31.823 -0.331 0.000 0.689 105 V HN 0.485 nan 8.190 nan 0.000 0.462 106 L N -0.202 120.773 121.223 -0.414 0.000 2.731 106 L HA 0.101 4.441 4.340 0.001 0.000 0.240 106 L C 2.406 178.833 176.870 -0.738 0.000 1.120 106 L CA 0.577 55.130 54.840 -0.478 0.000 0.913 106 L CB 0.010 41.965 42.059 -0.172 0.000 1.213 106 L HN 0.385 nan 8.230 nan 0.000 0.515 107 S N 1.236 116.273 115.700 -1.105 0.000 2.370 107 S HA -0.267 4.204 4.470 0.001 0.000 0.226 107 S C 1.893 175.914 174.600 -0.965 0.000 1.033 107 S CA 1.651 58.892 58.200 -1.598 0.000 1.011 107 S CB -0.396 61.831 63.200 -1.621 0.000 0.852 107 S HN 0.573 nan 8.310 nan 0.000 0.457 108 K N 1.292 121.248 120.400 -0.740 0.000 2.025 108 K HA -0.123 4.198 4.320 0.001 0.000 0.207 108 K C 1.919 177.711 176.600 -1.347 0.000 1.049 108 K CA 1.650 57.472 56.287 -0.776 0.000 0.933 108 K CB -0.722 31.442 32.500 -0.560 0.000 0.714 108 K HN 0.367 nan 8.250 nan 0.000 0.438 109 H N 1.078 119.272 119.070 -1.461 0.000 2.387 109 H HA -0.059 4.497 4.556 0.001 0.000 0.299 109 H C 1.923 176.661 175.328 -0.985 0.000 1.099 109 H CA 2.135 57.138 56.048 -1.741 0.000 1.315 109 H CB -0.607 28.220 29.762 -1.559 0.000 1.380 109 H HN 0.301 nan 8.280 nan 0.000 0.513 110 T N -0.378 113.847 114.554 -0.549 0.000 2.803 110 T HA -0.231 4.120 4.350 0.001 0.000 0.269 110 T C 2.161 176.431 174.700 -0.716 0.000 1.052 110 T CA 1.524 63.364 62.100 -0.433 0.000 1.136 110 T CB -0.848 67.859 68.868 -0.268 0.000 0.864 110 T HN 0.776 nan 8.240 nan 0.000 0.467 111 D N 0.702 120.731 120.400 -0.618 0.000 2.190 111 D HA -0.174 4.467 4.640 0.001 0.000 0.200 111 D C 1.812 178.022 176.300 -0.152 0.000 0.992 111 D CA 1.345 55.103 54.000 -0.403 0.000 0.854 111 D CB -0.825 39.758 40.800 -0.363 0.000 0.936 111 D HN 0.566 nan 8.370 nan 0.000 0.462 112 W N 0.064 121.310 121.300 -0.090 0.000 2.584 112 W HA 0.133 4.793 4.660 0.001 0.000 0.264 112 W C 2.143 178.780 176.519 0.198 0.000 1.264 112 W CA 0.131 57.521 57.345 0.076 0.000 1.306 112 W CB -1.050 28.507 29.460 0.161 0.000 1.110 112 W HN 0.765 nan 8.180 nan 0.000 0.606 113 W N 0.467 121.982 121.300 0.359 0.000 2.993 113 W HA 0.455 5.115 4.660 0.001 0.000 0.290 113 W C 0.486 177.119 176.519 0.190 0.000 1.203 113 W CA 0.793 58.292 57.345 0.257 0.000 1.582 113 W CB -0.766 28.852 29.460 0.263 0.000 1.033 113 W HN -0.007 nan 8.180 nan 0.000 0.594 130 P HA 0.486 nan 4.420 nan 0.000 0.284 130 P C -1.045 176.289 177.300 0.056 0.000 1.253 130 P CA 0.032 63.161 63.100 0.048 0.000 0.800 130 P CB 0.273 32.025 31.700 0.087 0.000 0.961 131 H N 0.092 119.251 119.070 0.149 0.000 2.562 131 H HA 0.245 4.801 4.556 0.001 0.000 0.352 131 H C -0.197 175.303 175.328 0.286 0.000 1.125 131 H CA -0.317 55.886 56.048 0.259 0.000 1.379 131 H CB 1.491 31.423 29.762 0.284 0.000 1.464 131 H HN 0.128 nan 8.280 nan 0.000 0.563 132 V N 4.621 124.828 119.914 0.487 0.000 2.394 132 V HA 0.069 4.190 4.120 0.001 0.000 0.282 132 V C -0.215 176.207 176.094 0.547 0.000 1.031 132 V CA -0.572 61.984 62.300 0.427 0.000 0.881 132 V CB 0.939 32.969 31.823 0.345 0.000 0.982 132 V HN 0.433 nan 8.190 nan 0.000 0.451 133 F N 7.670 127.748 119.950 0.213 0.000 2.436 133 F HA 0.849 5.377 4.527 0.001 0.000 0.340 133 F C -0.609 175.221 175.800 0.051 0.000 1.113 133 F CA -1.782 56.179 58.000 -0.065 0.000 1.022 133 F CB 1.251 40.142 39.000 -0.182 0.000 1.128 133 F HN 0.471 nan 8.300 nan 0.000 0.466 134 F N 4.125 123.638 119.950 -0.729 0.000 2.715 134 F HA 0.802 5.330 4.527 0.001 0.000 0.318 134 F C -1.676 173.631 175.800 -0.822 0.000 1.141 134 F CA -1.454 56.106 58.000 -0.734 0.000 0.950 134 F CB 1.417 40.171 39.000 -0.409 0.000 1.374 134 F HN 0.583 nan 8.300 nan 0.000 0.477 135 R N 1.359 121.518 120.500 -0.568 0.000 2.808 135 R HA 0.768 5.109 4.340 0.001 0.000 0.272 135 R C -2.044 174.135 176.300 -0.202 0.000 0.995 135 R CA -0.979 54.735 56.100 -0.643 0.000 0.917 135 R CB 2.185 31.823 30.300 -1.104 0.000 1.217 135 R HN 0.620 nan 8.270 nan 0.000 0.471 136 I N 3.218 123.707 120.570 -0.135 0.000 2.355 136 I HA 0.212 4.383 4.170 0.001 0.000 0.288 136 I C -0.294 175.791 176.117 -0.054 0.000 0.999 136 I CA -1.051 60.246 61.300 -0.006 0.000 1.163 136 I CB 1.145 39.167 38.000 0.037 0.000 1.316 136 I HN 0.617 nan 8.210 nan 0.000 0.454 137 L N 8.182 129.371 121.223 -0.056 0.000 2.360 137 L HA 0.334 4.675 4.340 0.001 0.000 0.276 137 L C -0.045 176.720 176.870 -0.177 0.000 1.121 137 L CA 0.397 55.091 54.840 -0.244 0.000 0.845 137 L CB 0.148 42.118 42.059 -0.149 0.000 1.143 137 L HN 0.362 nan 8.230 nan 0.000 0.452 138 I N 6.372 126.814 120.570 -0.213 0.000 2.421 138 I HA 0.083 4.254 4.170 0.001 0.000 0.291 138 I C 0.936 176.998 176.117 -0.091 0.000 1.089 138 I CA 0.020 61.256 61.300 -0.108 0.000 1.354 138 I CB 0.414 38.379 38.000 -0.059 0.000 1.413 138 I HN 0.723 nan 8.210 nan 0.000 0.513 139 E N 4.862 125.026 120.200 -0.061 0.000 2.166 139 E HA 0.058 4.409 4.350 0.001 0.000 0.192 139 E C 0.143 176.723 176.600 -0.032 0.000 0.967 139 E CA 0.652 57.025 56.400 -0.044 0.000 0.840 139 E CB 0.422 30.104 29.700 -0.031 0.000 0.795 139 E HN 0.596 nan 8.360 nan 0.000 0.470 140 Q N 0.194 119.975 119.800 -0.031 0.000 2.379 140 Q HA 0.503 4.843 4.340 0.001 0.000 0.278 140 Q C -1.060 174.921 176.000 -0.032 0.000 1.068 140 Q CA -0.599 55.188 55.803 -0.026 0.000 0.816 140 Q CB 2.999 31.725 28.738 -0.020 0.000 1.387 140 Q HN -0.019 nan 8.270 nan 0.000 0.413 141 V N 0.858 120.754 119.914 -0.030 0.000 2.789 141 V HA 0.845 4.966 4.120 0.001 0.000 0.311 141 V C -1.247 174.831 176.094 -0.028 0.000 1.073 141 V CA -0.245 62.032 62.300 -0.039 0.000 0.921 141 V CB 2.136 33.927 31.823 -0.053 0.000 1.009 141 V HN 0.967 nan 8.190 nan 0.000 0.426 142 S N 3.947 119.631 115.700 -0.025 0.000 2.627 142 S HA 1.003 5.474 4.470 0.001 0.000 0.283 142 S C -0.382 174.215 174.600 -0.004 0.000 1.127 142 S CA -0.190 58.004 58.200 -0.011 0.000 0.863 142 S CB 1.895 65.093 63.200 -0.004 0.000 1.121 142 S HN 1.676 nan 8.310 nan 0.000 0.479 143 G N 0.430 109.235 108.800 0.010 0.000 2.690 143 G HA2 0.721 4.682 3.960 0.001 0.000 0.291 143 G HA3 0.721 4.682 3.960 0.001 0.000 0.291 143 G C -1.739 173.190 174.900 0.049 0.000 1.403 143 G CA -0.923 44.196 45.100 0.031 0.000 0.864 143 G HN 0.586 nan 8.290 nan 0.000 0.480 144 R N 0.139 120.697 120.500 0.096 0.000 2.686 144 R HA 0.503 4.843 4.340 0.001 0.000 0.283 144 R C -1.213 175.095 176.300 0.014 0.000 0.978 144 R CA -0.786 55.366 56.100 0.087 0.000 0.897 144 R CB 2.549 32.992 30.300 0.240 0.000 1.192 144 R HN 0.762 nan 8.270 nan 0.000 0.457 145 E N 1.173 121.270 120.200 -0.171 0.000 2.210 145 E HA 0.663 5.014 4.350 0.001 0.000 0.266 145 E C -1.501 174.732 176.600 -0.612 0.000 0.883 145 E CA -0.674 55.521 56.400 -0.342 0.000 0.761 145 E CB 1.941 31.532 29.700 -0.182 0.000 1.156 145 E HN 0.669 nan 8.360 nan 0.000 0.412 146 A N 2.954 125.149 122.820 -1.042 0.000 2.331 146 A HA 0.678 4.999 4.320 0.001 0.000 0.320 146 A C -0.954 176.298 177.584 -0.554 0.000 1.138 146 A CA -0.621 50.863 52.037 -0.922 0.000 0.790 146 A CB 1.669 19.809 19.000 -1.434 0.000 1.206 146 A HN 0.517 nan 8.150 nan 0.000 0.470 147 S N 1.291 116.806 115.700 -0.309 0.000 2.536 147 S HA 0.450 4.921 4.470 0.001 0.000 0.298 147 S C -0.213 174.318 174.600 -0.115 0.000 1.083 147 S CA -0.765 57.331 58.200 -0.174 0.000 0.995 147 S CB 1.403 64.529 63.200 -0.123 0.000 1.058 147 S HN 0.791 nan 8.310 nan 0.000 0.488 148 E N 0.000 120.161 120.200 -0.065 0.000 2.725 148 E HA 0.000 4.351 4.350 0.001 0.000 0.291 148 E CA 0.000 56.381 56.400 -0.031 0.000 0.976 148 E CB 0.000 29.695 29.700 -0.008 0.000 0.812 148 E HN 0.000 nan 8.360 nan 0.000 0.440