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 3e08_1_H DATA FIRST_RESID 7 DATA SEQUENCE LRDLEPGIHT DLEGRLTYGG YLRLDQLLSA QQPLSEPAHH DEMLFIIQSQ DATA SEQUENCE TSELWLKLLA HELRAAIVHL QRDEVWQCRK VLARSKQVLR QLTEQWSVLE DATA SEQUENCE TLTPSEYMGF RDVLGPSSGF QSLQYRYIEF LLGNKNPQML QVFAYDPAGQ DATA SEQUENCE ARLREVLEAP SLYEEFLRYL ARFGHAIPQQ YQARDWTAAH VADDTLRPVF DATA SEQUENCE ERIYENTDRY WREYSLCEDL VDVETQFQLW RFRHMRTVMR VIGFKRGTGG DATA SEQUENCE SSGVGFLQQA LALTFFPELF DVRTSV 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 7 L HA 0.000 nan 4.340 nan 0.000 0.249 7 L C 0.000 176.865 176.870 -0.008 0.000 1.165 7 L CA 0.000 54.836 54.840 -0.007 0.000 0.813 7 L CB 0.000 42.056 42.059 -0.006 0.000 0.961 8 R N 1.734 122.227 120.500 -0.010 0.000 2.215 8 R HA 0.271 4.609 4.340 -0.003 0.000 0.336 8 R C -1.088 175.204 176.300 -0.014 0.000 0.996 8 R CA -0.544 55.549 56.100 -0.012 0.000 0.847 8 R CB 0.734 31.026 30.300 -0.014 0.000 1.127 8 R HN -0.046 nan 8.270 nan 0.000 0.465 9 D N 3.688 124.080 120.400 -0.014 0.000 2.382 9 D HA 0.040 4.678 4.640 -0.003 0.000 0.245 9 D C 0.060 176.349 176.300 -0.019 0.000 1.120 9 D CA -0.127 53.864 54.000 -0.015 0.000 0.890 9 D CB 0.915 41.707 40.800 -0.013 0.000 1.201 9 D HN 0.299 nan 8.370 nan 0.000 0.433 10 L N 2.297 123.507 121.223 -0.020 0.000 2.513 10 L HA -0.018 4.320 4.340 -0.003 0.000 0.272 10 L C 1.122 177.975 176.870 -0.029 0.000 1.187 10 L CA 0.637 55.461 54.840 -0.027 0.000 0.895 10 L CB -0.068 41.975 42.059 -0.025 0.000 1.147 10 L HN 0.199 nan 8.230 nan 0.000 0.483 11 E N 5.150 125.328 120.200 -0.036 0.000 2.392 11 E HA 0.108 4.456 4.350 -0.003 0.000 0.264 11 E C -2.057 174.517 176.600 -0.042 0.000 1.024 11 E CA -1.581 54.796 56.400 -0.038 0.000 0.903 11 E CB 0.232 29.905 29.700 -0.045 0.000 0.963 11 E HN 0.390 nan 8.360 nan 0.000 0.432 12 P HA 0.076 nan 4.420 nan 0.000 0.271 12 P C 0.439 177.711 177.300 -0.047 0.000 1.220 12 P CA 0.406 63.487 63.100 -0.031 0.000 0.768 12 P CB 0.885 32.574 31.700 -0.019 0.000 0.848 13 G N 2.771 111.535 108.800 -0.061 0.000 2.428 13 G HA2 -0.166 3.792 3.960 -0.003 0.000 0.199 13 G HA3 -0.166 3.792 3.960 -0.003 0.000 0.199 13 G C 0.130 174.883 174.900 -0.245 0.000 1.005 13 G CA -0.542 44.497 45.100 -0.102 0.000 0.671 13 G HN 0.470 nan 8.290 nan 0.000 0.485 14 I N 3.801 124.247 120.570 -0.207 0.000 2.618 14 I HA 0.197 4.365 4.170 -0.003 0.000 0.284 14 I C 0.458 176.442 176.117 -0.223 0.000 1.146 14 I CA -0.482 60.656 61.300 -0.271 0.000 1.425 14 I CB 0.404 38.324 38.000 -0.133 0.000 1.383 14 I HN 0.150 nan 8.210 nan 0.000 0.562 15 H N 5.156 124.222 119.070 -0.007 0.000 2.690 15 H HA 0.141 4.695 4.556 -0.003 0.000 0.314 15 H C 0.894 176.220 175.328 -0.004 0.000 1.069 15 H CA -0.170 55.875 56.048 -0.004 0.000 1.436 15 H CB 0.855 30.616 29.762 -0.003 0.000 1.462 15 H HN 0.674 nan 8.280 nan 0.000 0.511 16 T N -1.679 112.940 114.554 0.108 0.000 2.954 16 T HA -0.048 4.300 4.350 -0.003 0.000 0.252 16 T C 0.574 175.304 174.700 0.050 0.000 0.983 16 T CA -0.274 61.861 62.100 0.058 0.000 0.941 16 T CB 0.225 69.111 68.868 0.030 0.000 1.141 16 T HN 0.308 nan 8.240 nan 0.000 0.500 17 D N 1.423 121.855 120.400 0.055 0.000 2.494 17 D HA 0.317 4.955 4.640 -0.003 0.000 0.217 17 D C 0.527 176.842 176.300 0.026 0.000 1.153 17 D CA -0.460 53.560 54.000 0.033 0.000 0.954 17 D CB -0.095 40.721 40.800 0.026 0.000 1.034 17 D HN 0.345 nan 8.370 nan 0.000 0.518 18 L N 2.203 123.442 121.223 0.028 0.000 2.693 18 L HA 0.228 4.567 4.340 -0.003 0.000 0.235 18 L C 1.999 178.878 176.870 0.016 0.000 1.127 18 L CA -0.202 54.651 54.840 0.023 0.000 0.914 18 L CB 0.086 42.168 42.059 0.039 0.000 1.193 18 L HN 0.336 nan 8.230 nan 0.000 0.502 19 E N 1.589 121.797 120.200 0.013 0.000 2.086 19 E HA -0.248 4.101 4.350 -0.003 0.000 0.205 19 E C 1.767 178.372 176.600 0.008 0.000 1.027 19 E CA 1.714 58.120 56.400 0.011 0.000 0.830 19 E CB -0.057 29.648 29.700 0.009 0.000 0.751 19 E HN 0.457 nan 8.360 nan 0.000 0.456 20 G N -0.249 108.552 108.800 0.002 0.000 3.434 20 G HA2 0.161 4.119 3.960 -0.003 0.000 0.258 20 G HA3 0.161 4.119 3.960 -0.003 0.000 0.258 20 G C -0.010 174.888 174.900 -0.004 0.000 1.128 20 G CA -0.438 44.662 45.100 -0.001 0.000 0.792 20 G HN -0.015 nan 8.290 nan 0.000 0.539 21 R N -0.917 119.582 120.500 -0.002 0.000 2.902 21 R HA 0.504 4.842 4.340 -0.003 0.000 0.258 21 R C -1.132 175.173 176.300 0.008 0.000 1.071 21 R CA -1.093 55.002 56.100 -0.008 0.000 1.024 21 R CB 1.474 31.758 30.300 -0.027 0.000 1.184 21 R HN 0.101 nan 8.270 nan 0.000 0.492 22 L N 1.819 123.046 121.223 0.006 0.000 2.433 22 L HA 0.130 4.468 4.340 -0.003 0.000 0.275 22 L C -0.105 176.792 176.870 0.045 0.000 1.128 22 L CA 0.732 55.589 54.840 0.028 0.000 0.875 22 L CB 0.425 42.493 42.059 0.016 0.000 1.171 22 L HN 0.744 nan 8.230 nan 0.000 0.463 23 T N 1.265 115.864 114.554 0.074 0.000 2.952 23 T HA 0.220 4.568 4.350 -0.003 0.000 0.286 23 T C 0.982 175.784 174.700 0.170 0.000 1.024 23 T CA -0.212 61.955 62.100 0.112 0.000 1.029 23 T CB 0.569 69.500 68.868 0.105 0.000 1.094 23 T HN 0.552 nan 8.240 nan 0.000 0.515 24 Y N 2.136 122.474 120.300 0.062 0.000 2.069 24 Y HA -0.113 4.435 4.550 -0.003 0.000 0.278 24 Y C 2.498 178.455 175.900 0.094 0.000 1.175 24 Y CA 2.615 60.768 58.100 0.088 0.000 1.134 24 Y CB -1.000 37.493 38.460 0.054 0.000 0.965 24 Y HN 0.835 nan 8.280 nan 0.000 0.498 25 G N -0.953 107.962 108.800 0.192 0.000 2.432 25 G HA2 -0.211 3.747 3.960 -0.003 0.000 0.219 25 G HA3 -0.211 3.747 3.960 -0.003 0.000 0.219 25 G C 1.823 176.721 174.900 -0.003 0.000 1.135 25 G CA 0.771 45.906 45.100 0.058 0.000 0.767 25 G HN 0.665 nan 8.290 nan 0.000 0.550 26 G N -0.079 108.747 108.800 0.043 0.000 2.414 26 G HA2 -0.241 3.717 3.960 -0.003 0.000 0.215 26 G HA3 -0.241 3.717 3.960 -0.003 0.000 0.215 26 G C 1.641 176.554 174.900 0.022 0.000 1.188 26 G CA 1.045 46.164 45.100 0.030 0.000 0.783 26 G HN 0.385 nan 8.290 nan 0.000 0.537 27 Y N 1.219 121.472 120.300 -0.078 0.000 2.165 27 Y HA -0.006 4.542 4.550 -0.003 0.000 0.286 27 Y C 2.214 178.028 175.900 -0.143 0.000 1.155 27 Y CA 1.315 59.356 58.100 -0.098 0.000 1.164 27 Y CB -0.140 38.265 38.460 -0.091 0.000 0.978 27 Y HN 0.097 nan 8.280 nan 0.000 0.513 28 L N 0.341 121.391 121.223 -0.289 0.000 2.592 28 L HA 0.088 4.427 4.340 -0.003 0.000 0.227 28 L C 0.332 177.035 176.870 -0.277 0.000 1.127 28 L CA 0.077 54.678 54.840 -0.398 0.000 0.884 28 L CB -0.151 41.652 42.059 -0.428 0.000 1.065 28 L HN 0.000 nan 8.230 nan 0.000 0.457 29 R N 0.306 120.686 120.500 -0.200 0.000 3.322 29 R HA -0.192 4.146 4.340 -0.003 0.000 0.253 29 R C 0.956 177.188 176.300 -0.114 0.000 0.987 29 R CA 0.370 56.388 56.100 -0.137 0.000 0.666 29 R CB -2.412 27.800 30.300 -0.147 0.000 1.072 29 R HN 0.430 nan 8.270 nan 0.000 0.447 30 L N -0.682 120.481 121.223 -0.099 0.000 2.141 30 L HA -0.181 4.157 4.340 -0.003 0.000 0.209 30 L C 1.728 178.572 176.870 -0.043 0.000 1.094 30 L CA 1.562 56.360 54.840 -0.070 0.000 0.763 30 L CB -0.241 41.796 42.059 -0.038 0.000 0.908 30 L HN 0.129 nan 8.230 nan 0.000 0.437 31 D N -0.077 120.304 120.400 -0.033 0.000 2.116 31 D HA -0.276 4.362 4.640 -0.003 0.000 0.193 31 D C 2.127 178.409 176.300 -0.031 0.000 0.998 31 D CA 1.425 55.411 54.000 -0.023 0.000 0.836 31 D CB -0.083 40.707 40.800 -0.018 0.000 0.951 31 D HN 0.366 nan 8.370 nan 0.000 0.449 32 Q N -0.329 119.445 119.800 -0.044 0.000 2.020 32 Q HA -0.107 4.231 4.340 -0.003 0.000 0.198 32 Q C 2.253 178.221 176.000 -0.053 0.000 0.974 32 Q CA 0.705 56.479 55.803 -0.047 0.000 0.829 32 Q CB -0.234 28.470 28.738 -0.058 0.000 0.894 32 Q HN 0.211 nan 8.270 nan 0.000 0.433 33 L N 0.514 121.696 121.223 -0.069 0.000 2.042 33 L HA -0.131 4.207 4.340 -0.003 0.000 0.210 33 L C 1.768 178.605 176.870 -0.056 0.000 1.076 33 L CA 1.562 56.356 54.840 -0.075 0.000 0.749 33 L CB -0.107 41.892 42.059 -0.100 0.000 0.893 33 L HN 0.306 nan 8.230 nan 0.000 0.432 34 L N -1.030 120.167 121.223 -0.043 0.000 2.629 34 L HA 0.115 4.454 4.340 -0.003 0.000 0.230 34 L C 1.260 178.117 176.870 -0.021 0.000 1.151 34 L CA 0.553 55.376 54.840 -0.029 0.000 0.924 34 L CB -0.431 41.617 42.059 -0.018 0.000 1.137 34 L HN 0.381 nan 8.230 nan 0.000 0.457 35 S N -1.994 113.692 115.700 -0.023 0.000 2.663 35 S HA 0.288 4.757 4.470 -0.003 0.000 0.243 35 S C 1.222 175.812 174.600 -0.016 0.000 1.009 35 S CA 0.131 58.322 58.200 -0.016 0.000 0.988 35 S CB 0.755 63.947 63.200 -0.014 0.000 0.896 35 S HN 0.187 nan 8.310 nan 0.000 0.502 36 A N 0.495 123.302 122.820 -0.021 0.000 2.275 36 A HA 0.390 4.708 4.320 -0.003 0.000 0.212 36 A C 0.439 178.016 177.584 -0.012 0.000 1.201 36 A CA -0.095 51.931 52.037 -0.018 0.000 0.843 36 A CB -0.068 18.915 19.000 -0.028 0.000 0.873 36 A HN 0.466 nan 8.150 nan 0.000 0.492 37 Q N 1.274 121.066 119.800 -0.013 0.000 2.421 37 Q HA 0.400 4.738 4.340 -0.003 0.000 0.242 37 Q C -0.849 175.149 176.000 -0.004 0.000 1.024 37 Q CA 0.260 56.057 55.803 -0.009 0.000 0.891 37 Q CB 1.023 29.751 28.738 -0.017 0.000 1.222 37 Q HN 0.222 nan 8.270 nan 0.000 0.483 38 Q N 2.764 122.567 119.800 0.005 0.000 2.907 38 Q HA 0.337 4.675 4.340 -0.003 0.000 0.262 38 Q C -2.326 173.682 176.000 0.012 0.000 0.997 38 Q CA -1.804 54.003 55.803 0.007 0.000 0.797 38 Q CB 0.930 29.675 28.738 0.011 0.000 1.228 38 Q HN 0.435 nan 8.270 nan 0.000 0.466 39 P HA 0.054 nan 4.420 nan 0.000 0.267 39 P C 0.580 177.881 177.300 0.002 0.000 1.200 39 P CA 0.031 63.124 63.100 -0.012 0.000 0.772 39 P CB 0.967 32.641 31.700 -0.043 0.000 0.855 40 L N -0.265 120.964 121.223 0.011 0.000 2.609 40 L HA 0.084 4.422 4.340 -0.003 0.000 0.230 40 L C 0.757 177.640 176.870 0.022 0.000 1.087 40 L CA 0.219 55.072 54.840 0.021 0.000 0.874 40 L CB -0.127 41.952 42.059 0.034 0.000 1.114 40 L HN 0.292 nan 8.230 nan 0.000 0.488 41 S N 1.103 116.816 115.700 0.020 0.000 2.558 41 S HA 0.080 4.548 4.470 -0.003 0.000 0.288 41 S C 0.118 174.739 174.600 0.036 0.000 1.318 41 S CA 0.316 58.543 58.200 0.045 0.000 1.056 41 S CB 0.715 63.958 63.200 0.071 0.000 0.853 41 S HN 0.172 nan 8.310 nan 0.000 0.505 42 E N 2.631 122.855 120.200 0.040 0.000 2.302 42 E HA 0.482 4.830 4.350 -0.003 0.000 0.263 42 E C -2.568 174.050 176.600 0.030 0.000 0.897 42 E CA -1.600 54.817 56.400 0.028 0.000 0.809 42 E CB 0.552 30.264 29.700 0.018 0.000 1.270 42 E HN 0.324 nan 8.360 nan 0.000 0.410 43 P HA 0.446 nan 4.420 nan 0.000 0.274 43 P C -0.891 176.429 177.300 0.033 0.000 1.256 43 P CA -0.726 62.387 63.100 0.021 0.000 0.795 43 P CB 0.567 32.274 31.700 0.010 0.000 1.038 44 A N 0.989 123.823 122.820 0.023 0.000 2.567 44 A HA 0.025 4.343 4.320 -0.003 0.000 0.240 44 A C 0.288 177.901 177.584 0.049 0.000 1.053 44 A CA 0.272 52.325 52.037 0.027 0.000 0.755 44 A CB -0.644 18.364 19.000 0.012 0.000 0.978 44 A HN 0.652 nan 8.150 nan 0.000 0.507 45 H N 1.627 120.671 119.070 -0.043 0.000 2.517 45 H HA 0.176 4.731 4.556 -0.003 0.000 0.317 45 H C 1.125 176.419 175.328 -0.057 0.000 1.080 45 H CA 0.033 56.068 56.048 -0.023 0.000 1.301 45 H CB 0.792 30.542 29.762 -0.020 0.000 1.425 45 H HN 1.009 nan 8.280 nan 0.000 0.471 46 H N 3.780 122.847 119.070 -0.005 0.000 2.390 46 H HA -0.140 4.414 4.556 -0.003 0.000 0.298 46 H C 0.785 176.176 175.328 0.105 0.000 1.106 46 H CA 2.389 58.460 56.048 0.038 0.000 1.297 46 H CB 0.459 30.218 29.762 -0.006 0.000 1.375 46 H HN 0.637 nan 8.280 nan 0.000 0.509 47 D N -0.235 120.304 120.400 0.232 0.000 2.347 47 D HA -0.092 4.546 4.640 -0.003 0.000 0.213 47 D C 1.743 177.875 176.300 -0.279 0.000 0.985 47 D CA 0.473 54.493 54.000 0.034 0.000 0.879 47 D CB -0.065 40.944 40.800 0.347 0.000 0.919 47 D HN 0.652 nan 8.370 nan 0.000 0.526 48 E N 0.296 120.112 120.200 -0.640 0.000 2.204 48 E HA -0.177 4.171 4.350 -0.003 0.000 0.194 48 E C 1.904 178.357 176.600 -0.245 0.000 0.989 48 E CA 0.498 56.390 56.400 -0.846 0.000 0.824 48 E CB 0.110 29.293 29.700 -0.862 0.000 0.756 48 E HN 0.012 nan 8.360 nan 0.000 0.477 49 M N 0.646 120.127 119.600 -0.198 0.000 2.099 49 M HA -0.116 4.362 4.480 -0.003 0.000 0.262 49 M C 2.057 178.325 176.300 -0.053 0.000 1.067 49 M CA 1.118 56.352 55.300 -0.111 0.000 1.124 49 M CB -0.438 32.078 32.600 -0.139 0.000 1.353 49 M HN 0.293 nan 8.290 nan 0.000 0.410 50 L N -0.202 120.990 121.223 -0.053 0.000 2.013 50 L HA -0.177 4.161 4.340 -0.003 0.000 0.212 50 L C 2.116 179.033 176.870 0.078 0.000 1.073 50 L CA 2.033 56.881 54.840 0.014 0.000 0.753 50 L CB -1.408 40.678 42.059 0.044 0.000 0.890 50 L HN 0.400 nan 8.230 nan 0.000 0.432 51 F N 0.046 119.992 119.950 -0.006 0.000 2.091 51 F HA -0.252 4.273 4.527 -0.003 0.000 0.299 51 F C 2.210 178.038 175.800 0.047 0.000 1.103 51 F CA 2.182 60.230 58.000 0.081 0.000 1.228 51 F CB -0.242 38.886 39.000 0.212 0.000 0.984 51 F HN 0.121 nan 8.300 nan 0.000 0.477 52 I N -0.535 120.094 120.570 0.099 0.000 2.286 52 I HA -0.289 3.879 4.170 -0.003 0.000 0.245 52 I C 2.213 178.296 176.117 -0.057 0.000 1.104 52 I CA 0.582 61.890 61.300 0.014 0.000 1.397 52 I CB -0.346 37.680 38.000 0.044 0.000 1.072 52 I HN 0.084 nan 8.210 nan 0.000 0.417 53 I N 0.421 120.962 120.570 -0.047 0.000 2.315 53 I HA -0.272 3.896 4.170 -0.003 0.000 0.248 53 I C 2.545 178.612 176.117 -0.084 0.000 1.117 53 I CA 1.440 62.705 61.300 -0.059 0.000 1.404 53 I CB -1.184 36.790 38.000 -0.043 0.000 1.071 53 I HN 0.321 nan 8.210 nan 0.000 0.419 54 Q N 1.146 120.882 119.800 -0.107 0.000 2.045 54 Q HA -0.183 4.155 4.340 -0.003 0.000 0.206 54 Q C 2.432 178.324 176.000 -0.180 0.000 0.991 54 Q CA 2.561 58.271 55.803 -0.156 0.000 0.851 54 Q CB -0.246 28.378 28.738 -0.190 0.000 0.911 54 Q HN 0.322 nan 8.270 nan 0.000 0.418 55 S N -0.225 115.353 115.700 -0.203 0.000 2.402 55 S HA -0.133 4.335 4.470 -0.003 0.000 0.229 55 S C 1.798 176.346 174.600 -0.088 0.000 1.021 55 S CA 1.171 59.280 58.200 -0.153 0.000 0.974 55 S CB -0.161 62.931 63.200 -0.180 0.000 0.800 55 S HN 0.445 nan 8.310 nan 0.000 0.484 56 Q N 0.337 120.084 119.800 -0.089 0.000 2.083 56 Q HA -0.092 4.247 4.340 -0.003 0.000 0.198 56 Q C 2.555 178.493 176.000 -0.103 0.000 0.969 56 Q CA 1.697 57.453 55.803 -0.079 0.000 0.838 56 Q CB -0.496 28.198 28.738 -0.074 0.000 0.900 56 Q HN 0.755 nan 8.270 nan 0.000 0.436 57 T N -1.451 113.040 114.554 -0.106 0.000 2.746 57 T HA -0.099 4.249 4.350 -0.003 0.000 0.267 57 T C 2.115 176.772 174.700 -0.071 0.000 1.039 57 T CA 1.494 63.510 62.100 -0.139 0.000 1.142 57 T CB -0.316 68.514 68.868 -0.063 0.000 0.866 57 T HN 0.011 nan 8.240 nan 0.000 0.444 58 S N 1.211 116.921 115.700 0.017 0.000 2.382 58 S HA -0.088 4.380 4.470 -0.003 0.000 0.228 58 S C 2.183 176.827 174.600 0.074 0.000 1.027 58 S CA 1.001 59.265 58.200 0.107 0.000 0.991 58 S CB -0.334 62.890 63.200 0.040 0.000 0.823 58 S HN 0.515 nan 8.310 nan 0.000 0.469 59 E N 1.268 121.469 120.200 0.001 0.000 2.072 59 E HA -0.040 4.308 4.350 -0.003 0.000 0.191 59 E C 2.147 178.717 176.600 -0.050 0.000 0.985 59 E CA 0.613 57.008 56.400 -0.010 0.000 0.801 59 E CB -0.432 29.257 29.700 -0.019 0.000 0.750 59 E HN 0.460 nan 8.360 nan 0.000 0.452 60 L N -0.786 120.356 121.223 -0.136 0.000 2.012 60 L HA -0.183 4.155 4.340 -0.003 0.000 0.210 60 L C 2.484 179.245 176.870 -0.182 0.000 1.073 60 L CA 1.480 56.179 54.840 -0.235 0.000 0.748 60 L CB -0.566 41.249 42.059 -0.407 0.000 0.891 60 L HN 0.237 nan 8.230 nan 0.000 0.431 61 W N -0.024 121.247 121.300 -0.050 0.000 2.363 61 W HA -0.171 4.487 4.660 -0.003 0.000 0.296 61 W C 2.448 178.942 176.519 -0.042 0.000 1.212 61 W CA 0.196 57.517 57.345 -0.041 0.000 1.260 61 W CB -0.240 29.198 29.460 -0.036 0.000 1.131 61 W HN 0.053 nan 8.180 nan 0.000 0.530 62 L N 0.456 121.782 121.223 0.171 0.000 2.083 62 L HA -0.229 4.109 4.340 -0.003 0.000 0.209 62 L C 2.494 179.387 176.870 0.039 0.000 1.083 62 L CA 1.393 56.282 54.840 0.082 0.000 0.752 62 L CB -0.821 41.268 42.059 0.050 0.000 0.899 62 L HN -0.016 nan 8.230 nan 0.000 0.433 63 K N 0.406 120.805 120.400 -0.001 0.000 2.057 63 K HA -0.241 4.077 4.320 -0.003 0.000 0.207 63 K C 2.158 178.758 176.600 -0.001 0.000 1.049 63 K CA 1.449 57.708 56.287 -0.048 0.000 0.931 63 K CB -0.099 32.346 32.500 -0.092 0.000 0.714 63 K HN 0.088 nan 8.250 nan 0.000 0.440 64 L N 1.162 122.412 121.223 0.045 0.000 2.027 64 L HA -0.104 4.234 4.340 -0.003 0.000 0.206 64 L C 2.076 179.035 176.870 0.147 0.000 1.074 64 L CA 1.319 56.219 54.840 0.099 0.000 0.745 64 L CB -0.686 41.476 42.059 0.172 0.000 0.898 64 L HN 0.265 nan 8.230 nan 0.000 0.433 65 L N 0.132 121.437 121.223 0.136 0.000 2.042 65 L HA -0.145 4.193 4.340 -0.003 0.000 0.210 65 L C 2.513 179.433 176.870 0.083 0.000 1.076 65 L CA 2.165 57.066 54.840 0.101 0.000 0.749 65 L CB -1.219 40.888 42.059 0.081 0.000 0.893 65 L HN 0.323 nan 8.230 nan 0.000 0.432 66 A N -1.481 121.383 122.820 0.074 0.000 1.877 66 A HA -0.298 4.021 4.320 -0.003 0.000 0.216 66 A C 2.418 180.044 177.584 0.070 0.000 1.186 66 A CA 1.753 53.835 52.037 0.075 0.000 0.620 66 A CB -1.167 17.793 19.000 -0.068 0.000 0.822 66 A HN 0.734 nan 8.150 nan 0.000 0.443 67 H N -0.221 118.831 119.070 -0.030 0.000 2.352 67 H HA -0.130 4.425 4.556 -0.003 0.000 0.299 67 H C 1.803 177.124 175.328 -0.012 0.000 1.097 67 H CA 1.926 57.956 56.048 -0.030 0.000 1.311 67 H CB 0.085 29.827 29.762 -0.033 0.000 1.377 67 H HN 0.461 nan 8.280 nan 0.000 0.504 68 E N 0.743 120.980 120.200 0.061 0.000 2.046 68 E HA -0.090 4.258 4.350 -0.003 0.000 0.190 68 E C 2.798 179.374 176.600 -0.040 0.000 0.982 68 E CA 0.370 56.775 56.400 0.007 0.000 0.800 68 E CB -0.291 29.452 29.700 0.072 0.000 0.756 68 E HN 0.502 nan 8.360 nan 0.000 0.449 69 L N 0.561 121.774 121.223 -0.015 0.000 2.046 69 L HA -0.147 4.191 4.340 -0.003 0.000 0.208 69 L C 2.713 179.547 176.870 -0.060 0.000 1.077 69 L CA 1.060 55.879 54.840 -0.034 0.000 0.747 69 L CB -0.379 41.669 42.059 -0.019 0.000 0.896 69 L HN 0.054 nan 8.230 nan 0.000 0.432 70 R N -0.057 120.410 120.500 -0.055 0.000 2.103 70 R HA -0.204 4.134 4.340 -0.003 0.000 0.242 70 R C 2.381 178.591 176.300 -0.149 0.000 1.142 70 R CA 1.588 57.636 56.100 -0.086 0.000 0.960 70 R CB -0.500 29.753 30.300 -0.079 0.000 0.858 70 R HN 0.388 nan 8.270 nan 0.000 0.439 71 A N 0.909 123.615 122.820 -0.190 0.000 1.930 71 A HA -0.039 4.279 4.320 -0.003 0.000 0.217 71 A C 2.347 179.826 177.584 -0.176 0.000 1.175 71 A CA 1.425 53.320 52.037 -0.236 0.000 0.627 71 A CB -0.499 18.363 19.000 -0.229 0.000 0.815 71 A HN 0.400 nan 8.150 nan 0.000 0.443 72 A N 0.118 122.890 122.820 -0.079 0.000 1.908 72 A HA -0.126 4.192 4.320 -0.003 0.000 0.218 72 A C 2.107 179.647 177.584 -0.073 0.000 1.181 72 A CA 1.605 53.619 52.037 -0.039 0.000 0.627 72 A CB -0.611 18.351 19.000 -0.063 0.000 0.818 72 A HN 0.498 nan 8.150 nan 0.000 0.445 73 I N -0.491 120.017 120.570 -0.103 0.000 2.226 73 I HA -0.206 3.962 4.170 -0.003 0.000 0.245 73 I C 2.312 178.360 176.117 -0.115 0.000 1.100 73 I CA 1.030 62.267 61.300 -0.105 0.000 1.374 73 I CB -0.228 37.705 38.000 -0.111 0.000 1.057 73 I HN 0.162 nan 8.210 nan 0.000 0.413 74 V N 0.297 120.111 119.914 -0.167 0.000 2.343 74 V HA -0.299 3.819 4.120 -0.003 0.000 0.247 74 V C 2.486 178.469 176.094 -0.184 0.000 1.051 74 V CA 1.791 63.971 62.300 -0.199 0.000 1.036 74 V CB -0.947 30.707 31.823 -0.282 0.000 0.654 74 V HN 0.425 nan 8.190 nan 0.000 0.451 75 H N -0.569 118.423 119.070 -0.131 0.000 2.321 75 H HA -0.087 4.467 4.556 -0.003 0.000 0.300 75 H C 2.372 177.619 175.328 -0.136 0.000 1.087 75 H CA 1.677 57.631 56.048 -0.156 0.000 1.319 75 H CB -0.321 29.311 29.762 -0.217 0.000 1.379 75 H HN 0.289 nan 8.280 nan 0.000 0.501 76 L N 0.747 121.959 121.223 -0.018 0.000 2.042 76 L HA -0.241 4.097 4.340 -0.003 0.000 0.210 76 L C 2.454 179.336 176.870 0.020 0.000 1.076 76 L CA 1.288 56.089 54.840 -0.065 0.000 0.749 76 L CB -0.246 41.765 42.059 -0.080 0.000 0.893 76 L HN 0.319 nan 8.230 nan 0.000 0.432 77 Q N -0.523 119.278 119.800 0.001 0.000 2.181 77 Q HA -0.207 4.131 4.340 -0.003 0.000 0.205 77 Q C 1.528 177.560 176.000 0.052 0.000 0.980 77 Q CA 1.289 57.102 55.803 0.017 0.000 0.862 77 Q CB 0.021 28.738 28.738 -0.035 0.000 0.905 77 Q HN 0.488 nan 8.270 nan 0.000 0.429 78 R N 0.457 120.986 120.500 0.048 0.000 2.426 78 R HA 0.033 4.371 4.340 -0.003 0.000 0.263 78 R C -0.590 175.787 176.300 0.129 0.000 0.961 78 R CA 0.063 56.205 56.100 0.069 0.000 1.086 78 R CB 0.458 30.780 30.300 0.038 0.000 1.186 78 R HN 0.114 nan 8.270 nan 0.000 0.537 79 D N 1.002 121.519 120.400 0.196 0.000 2.983 79 D HA -0.173 4.465 4.640 -0.003 0.000 0.225 79 D C -0.774 175.590 176.300 0.107 0.000 1.174 79 D CA 1.169 55.352 54.000 0.305 0.000 0.831 79 D CB -1.088 40.015 40.800 0.505 0.000 1.104 79 D HN 0.475 nan 8.370 nan 0.000 0.421 80 E N 0.324 120.524 120.200 -0.001 0.000 1.932 80 E HA 0.236 4.584 4.350 -0.003 0.000 0.259 80 E C 1.447 177.885 176.600 -0.271 0.000 1.099 80 E CA -0.379 55.944 56.400 -0.128 0.000 0.970 80 E CB 0.854 30.479 29.700 -0.124 0.000 1.143 80 E HN -0.002 nan 8.360 nan 0.000 0.441 81 V N 3.052 122.842 119.914 -0.207 0.000 2.270 81 V HA -0.224 3.894 4.120 -0.003 0.000 0.245 81 V C 2.080 178.081 176.094 -0.153 0.000 1.043 81 V CA 1.696 63.860 62.300 -0.227 0.000 1.014 81 V CB -0.601 31.095 31.823 -0.212 0.000 0.645 81 V HN 0.834 nan 8.190 nan 0.000 0.447 82 W N 0.858 122.095 121.300 -0.106 0.000 2.374 82 W HA -0.222 4.435 4.660 -0.004 0.000 0.288 82 W C 1.848 178.277 176.519 -0.151 0.000 1.218 82 W CA 1.288 58.585 57.345 -0.079 0.000 1.245 82 W CB -0.909 28.539 29.460 -0.020 0.000 1.126 82 W HN 0.270 nan 8.180 nan 0.000 0.545 83 Q N 0.864 119.981 119.800 -1.140 0.000 2.083 83 Q HA -0.129 4.209 4.340 -0.003 0.000 0.198 83 Q C 2.646 178.207 176.000 -0.733 0.000 0.969 83 Q CA 2.567 57.575 55.803 -1.324 0.000 0.838 83 Q CB -1.138 26.445 28.738 -1.925 0.000 0.900 83 Q HN 0.355 nan 8.270 nan 0.000 0.436 84 C N 0.915 119.900 119.300 -0.524 0.000 2.413 84 C HA -0.167 4.291 4.460 -0.003 0.000 0.276 84 C C 2.467 177.350 174.990 -0.178 0.000 1.236 84 C CA 1.001 59.877 59.018 -0.237 0.000 1.735 84 C CB -0.639 26.979 27.740 -0.203 0.000 2.031 84 C HN 0.455 nan 8.230 nan 0.000 0.474 85 R N 0.372 120.777 120.500 -0.159 0.000 2.096 85 R HA -0.143 4.195 4.340 -0.003 0.000 0.235 85 R C 2.433 178.706 176.300 -0.046 0.000 1.127 85 R CA 1.628 57.675 56.100 -0.089 0.000 0.968 85 R CB -0.476 29.805 30.300 -0.031 0.000 0.861 85 R HN 0.629 nan 8.270 nan 0.000 0.440 86 K N 0.850 121.230 120.400 -0.034 0.000 2.057 86 K HA -0.099 4.219 4.320 -0.003 0.000 0.206 86 K C 1.962 178.553 176.600 -0.015 0.000 1.050 86 K CA 1.149 57.443 56.287 0.012 0.000 0.935 86 K CB 0.100 32.639 32.500 0.065 0.000 0.715 86 K HN -0.033 nan 8.250 nan 0.000 0.439 87 V N 1.796 121.680 119.914 -0.051 0.000 2.343 87 V HA -0.238 3.880 4.120 -0.003 0.000 0.247 87 V C 2.264 178.346 176.094 -0.021 0.000 1.051 87 V CA 1.492 63.782 62.300 -0.016 0.000 1.036 87 V CB -0.339 31.487 31.823 0.005 0.000 0.654 87 V HN 0.335 nan 8.190 nan 0.000 0.451 88 L N 0.007 121.201 121.223 -0.048 0.000 2.131 88 L HA -0.143 4.196 4.340 -0.003 0.000 0.210 88 L C 2.736 179.586 176.870 -0.034 0.000 1.092 88 L CA 1.371 56.179 54.840 -0.054 0.000 0.759 88 L CB -0.810 41.193 42.059 -0.095 0.000 0.903 88 L HN 0.373 nan 8.230 nan 0.000 0.435 89 A N 0.294 123.100 122.820 -0.024 0.000 1.908 89 A HA -0.264 4.054 4.320 -0.003 0.000 0.218 89 A C 2.451 180.032 177.584 -0.005 0.000 1.181 89 A CA 1.915 53.946 52.037 -0.012 0.000 0.627 89 A CB -0.578 18.423 19.000 0.002 0.000 0.818 89 A HN 0.360 nan 8.150 nan 0.000 0.445 90 R N -0.331 120.172 120.500 0.006 0.000 2.075 90 R HA -0.088 4.250 4.340 -0.003 0.000 0.232 90 R C 2.275 178.577 176.300 0.004 0.000 1.126 90 R CA 1.671 57.780 56.100 0.014 0.000 0.963 90 R CB -0.295 30.029 30.300 0.039 0.000 0.858 90 R HN 0.478 nan 8.270 nan 0.000 0.435 91 S N 0.781 116.484 115.700 0.005 0.000 2.368 91 S HA -0.127 4.341 4.470 -0.003 0.000 0.225 91 S C 1.634 176.230 174.600 -0.007 0.000 1.030 91 S CA 1.511 59.714 58.200 0.004 0.000 0.999 91 S CB -0.083 63.116 63.200 -0.001 0.000 0.844 91 S HN 0.393 nan 8.310 nan 0.000 0.459 92 K N 0.876 121.271 120.400 -0.008 0.000 2.063 92 K HA -0.082 4.236 4.320 -0.003 0.000 0.208 92 K C 2.403 178.985 176.600 -0.030 0.000 1.048 92 K CA 1.068 57.353 56.287 -0.004 0.000 0.928 92 K CB -0.145 32.354 32.500 -0.002 0.000 0.713 92 K HN 0.240 nan 8.250 nan 0.000 0.442 93 Q N 0.479 120.250 119.800 -0.048 0.000 2.124 93 Q HA -0.109 4.229 4.340 -0.003 0.000 0.202 93 Q C 2.303 178.188 176.000 -0.192 0.000 0.977 93 Q CA 1.113 56.860 55.803 -0.093 0.000 0.850 93 Q CB -0.297 28.396 28.738 -0.075 0.000 0.901 93 Q HN 0.168 nan 8.270 nan 0.000 0.429 94 V N 1.152 120.957 119.914 -0.182 0.000 2.358 94 V HA -0.226 3.892 4.120 -0.003 0.000 0.246 94 V C 2.432 178.371 176.094 -0.258 0.000 1.047 94 V CA 1.267 63.385 62.300 -0.304 0.000 1.035 94 V CB -0.594 31.172 31.823 -0.095 0.000 0.658 94 V HN 0.261 nan 8.190 nan 0.000 0.452 95 L N -0.366 120.793 121.223 -0.107 0.000 2.131 95 L HA -0.201 4.137 4.340 -0.003 0.000 0.210 95 L C 2.739 179.595 176.870 -0.023 0.000 1.092 95 L CA 1.703 56.518 54.840 -0.042 0.000 0.759 95 L CB -0.504 41.577 42.059 0.036 0.000 0.903 95 L HN 0.289 nan 8.230 nan 0.000 0.435 96 R N -0.474 119.988 120.500 -0.062 0.000 2.081 96 R HA -0.175 4.163 4.340 -0.003 0.000 0.235 96 R C 2.404 178.648 176.300 -0.093 0.000 1.131 96 R CA 1.221 57.295 56.100 -0.043 0.000 0.960 96 R CB 0.040 30.309 30.300 -0.052 0.000 0.856 96 R HN 0.315 nan 8.270 nan 0.000 0.436 97 Q N 0.645 120.288 119.800 -0.262 0.000 2.084 97 Q HA -0.160 4.178 4.340 -0.003 0.000 0.202 97 Q C 2.280 178.141 176.000 -0.232 0.000 0.978 97 Q CA 1.303 56.891 55.803 -0.358 0.000 0.844 97 Q CB -0.370 27.849 28.738 -0.865 0.000 0.898 97 Q HN 0.410 nan 8.270 nan 0.000 0.426 98 L N 0.273 121.377 121.223 -0.198 0.000 2.079 98 L HA -0.195 4.143 4.340 -0.003 0.000 0.210 98 L C 2.272 179.293 176.870 0.253 0.000 1.081 98 L CA 1.415 56.281 54.840 0.043 0.000 0.752 98 L CB -0.464 41.634 42.059 0.065 0.000 0.896 98 L HN 0.234 nan 8.230 nan 0.000 0.433 99 T N -1.618 113.102 114.554 0.276 0.000 2.851 99 T HA -0.089 4.259 4.350 -0.003 0.000 0.262 99 T C 1.756 176.604 174.700 0.247 0.000 1.043 99 T CA 0.660 62.979 62.100 0.365 0.000 1.140 99 T CB -0.026 69.013 68.868 0.284 0.000 0.872 99 T HN 0.235 nan 8.240 nan 0.000 0.446 100 E N 1.924 122.189 120.200 0.109 0.000 2.118 100 E HA -0.187 4.161 4.350 -0.003 0.000 0.195 100 E C 2.341 178.975 176.600 0.058 0.000 0.992 100 E CA 1.104 57.550 56.400 0.076 0.000 0.804 100 E CB -0.346 29.368 29.700 0.023 0.000 0.741 100 E HN 0.763 nan 8.360 nan 0.000 0.458 101 Q N -0.622 119.163 119.800 -0.025 0.000 2.436 101 Q HA -0.119 4.219 4.340 -0.003 0.000 0.209 101 Q C 1.591 177.519 176.000 -0.121 0.000 0.965 101 Q CA 0.557 56.313 55.803 -0.079 0.000 0.910 101 Q CB -0.582 28.095 28.738 -0.100 0.000 0.980 101 Q HN 0.266 nan 8.270 nan 0.000 0.491 102 W N 1.407 122.701 121.300 -0.011 0.000 2.364 102 W HA -0.128 4.530 4.660 -0.003 0.000 0.281 102 W C 2.314 178.810 176.519 -0.039 0.000 1.219 102 W CA 1.182 58.492 57.345 -0.058 0.000 1.220 102 W CB -0.019 29.363 29.460 -0.130 0.000 1.127 102 W HN 0.155 nan 8.180 nan 0.000 0.556 103 S N 0.089 115.891 115.700 0.169 0.000 2.419 103 S HA -0.171 4.297 4.470 -0.003 0.000 0.235 103 S C 1.790 176.438 174.600 0.080 0.000 1.019 103 S CA 1.370 59.634 58.200 0.107 0.000 0.982 103 S CB -0.484 62.763 63.200 0.079 0.000 0.789 103 S HN 0.100 nan 8.310 nan 0.000 0.490 104 V N 1.074 121.024 119.914 0.061 0.000 2.323 104 V HA -0.056 4.062 4.120 -0.003 0.000 0.244 104 V C 2.111 178.245 176.094 0.066 0.000 1.041 104 V CA 1.205 63.534 62.300 0.049 0.000 1.025 104 V CB -0.539 31.298 31.823 0.022 0.000 0.656 104 V HN 0.362 nan 8.190 nan 0.000 0.451 105 L N 0.135 121.407 121.223 0.081 0.000 2.376 105 L HA -0.020 4.319 4.340 -0.003 0.000 0.219 105 L C 2.205 179.137 176.870 0.104 0.000 1.133 105 L CA 1.563 56.468 54.840 0.109 0.000 0.816 105 L CB -0.698 41.453 42.059 0.152 0.000 0.933 105 L HN 0.361 nan 8.230 nan 0.000 0.449 106 E N -1.279 118.978 120.200 0.096 0.000 2.472 106 E HA -0.127 4.221 4.350 -0.003 0.000 0.200 106 E C 1.376 178.002 176.600 0.044 0.000 1.046 106 E CA 1.076 57.506 56.400 0.050 0.000 0.871 106 E CB -0.051 29.672 29.700 0.039 0.000 0.806 106 E HN 0.622 nan 8.360 nan 0.000 0.533 107 T N -1.045 113.547 114.554 0.062 0.000 3.169 107 T HA 0.111 4.459 4.350 -0.003 0.000 0.250 107 T C 0.385 175.136 174.700 0.086 0.000 1.111 107 T CA -0.281 61.859 62.100 0.067 0.000 1.010 107 T CB -0.070 68.841 68.868 0.073 0.000 0.984 107 T HN -0.083 nan 8.240 nan 0.000 0.537 108 L N 3.556 124.829 121.223 0.084 0.000 2.272 108 L HA 0.547 4.885 4.340 -0.003 0.000 0.289 108 L C 0.276 177.183 176.870 0.061 0.000 1.032 108 L CA -0.162 54.742 54.840 0.106 0.000 0.810 108 L CB 1.312 43.447 42.059 0.127 0.000 1.205 108 L HN 0.347 nan 8.230 nan 0.000 0.422 109 T N 1.936 116.540 114.554 0.083 0.000 2.902 109 T HA 0.514 4.862 4.350 -0.003 0.000 0.280 109 T C -1.968 172.768 174.700 0.060 0.000 0.992 109 T CA -1.765 60.367 62.100 0.053 0.000 1.015 109 T CB 1.279 70.183 68.868 0.060 0.000 1.044 109 T HN 0.449 nan 8.240 nan 0.000 0.520 110 P HA -0.106 nan 4.420 nan 0.000 0.217 110 P C 1.915 179.248 177.300 0.056 0.000 1.150 110 P CA 1.359 64.486 63.100 0.045 0.000 0.832 110 P CB -0.134 31.573 31.700 0.012 0.000 0.787 111 S N -0.577 115.156 115.700 0.056 0.000 2.383 111 S HA -0.165 4.303 4.470 -0.003 0.000 0.227 111 S C 1.895 176.562 174.600 0.110 0.000 1.026 111 S CA 1.065 59.303 58.200 0.062 0.000 0.981 111 S CB -1.115 62.120 63.200 0.058 0.000 0.818 111 S HN 0.186 nan 8.310 nan 0.000 0.472 112 E N 0.026 120.318 120.200 0.154 0.000 2.028 112 E HA -0.099 4.249 4.350 -0.003 0.000 0.191 112 E C 1.921 178.605 176.600 0.139 0.000 0.988 112 E CA 1.247 57.803 56.400 0.261 0.000 0.799 112 E CB -0.358 29.522 29.700 0.301 0.000 0.755 112 E HN 0.578 nan 8.360 nan 0.000 0.447 113 Y N 0.942 121.155 120.300 -0.144 0.000 2.165 113 Y HA -0.228 4.320 4.550 -0.003 0.000 0.286 113 Y C 2.049 177.581 175.900 -0.613 0.000 1.155 113 Y CA 1.238 59.026 58.100 -0.520 0.000 1.164 113 Y CB -0.091 38.143 38.460 -0.377 0.000 0.978 113 Y HN 0.042 nan 8.280 nan 0.000 0.513 114 M N -0.623 118.809 119.600 -0.281 0.000 2.446 114 M HA -0.080 4.398 4.480 -0.003 0.000 0.263 114 M C 2.252 178.407 176.300 -0.241 0.000 1.066 114 M CA 1.194 56.318 55.300 -0.295 0.000 1.087 114 M CB -1.868 30.658 32.600 -0.123 0.000 1.406 114 M HN 0.383 nan 8.290 nan 0.000 0.459 115 G N -0.899 107.818 108.800 -0.139 0.000 2.598 115 G HA2 -0.097 3.861 3.960 -0.003 0.000 0.215 115 G HA3 -0.097 3.861 3.960 -0.003 0.000 0.215 115 G C 0.976 175.900 174.900 0.041 0.000 1.131 115 G CA 0.536 45.691 45.100 0.092 0.000 0.785 115 G HN 0.594 nan 8.290 nan 0.000 0.539 116 F N -2.721 117.001 119.950 -0.380 0.000 3.031 116 F HA 0.432 4.957 4.527 -0.003 0.000 0.365 116 F C 1.514 177.045 175.800 -0.448 0.000 1.128 116 F CA -0.468 57.319 58.000 -0.356 0.000 1.068 116 F CB 0.068 38.844 39.000 -0.373 0.000 1.280 116 F HN -0.036 nan 8.300 nan 0.000 0.529 117 R N 2.043 121.870 120.500 -1.121 0.000 2.139 117 R HA -0.216 4.122 4.340 -0.003 0.000 0.243 117 R C 1.319 177.335 176.300 -0.473 0.000 1.145 117 R CA 2.667 58.119 56.100 -1.081 0.000 0.976 117 R CB -0.596 28.909 30.300 -1.324 0.000 0.866 117 R HN 0.548 nan 8.270 nan 0.000 0.449 118 D N -0.072 120.133 120.400 -0.325 0.000 2.310 118 D HA -0.135 4.503 4.640 -0.003 0.000 0.212 118 D C 1.735 177.976 176.300 -0.098 0.000 0.965 118 D CA 0.987 54.883 54.000 -0.174 0.000 0.879 118 D CB -0.268 40.454 40.800 -0.130 0.000 0.921 118 D HN 0.299 nan 8.370 nan 0.000 0.510 119 V N -1.605 118.266 119.914 -0.071 0.000 3.380 119 V HA 0.086 4.204 4.120 -0.003 0.000 0.268 119 V C 1.848 177.947 176.094 0.007 0.000 1.168 119 V CA 0.544 62.839 62.300 -0.009 0.000 1.156 119 V CB -0.805 31.040 31.823 0.038 0.000 0.785 119 V HN 0.223 nan 8.190 nan 0.000 0.487 120 L N 0.899 122.114 121.223 -0.015 0.000 2.341 120 L HA 0.401 4.739 4.340 -0.003 0.000 0.214 120 L C 2.054 178.939 176.870 0.026 0.000 1.115 120 L CA 0.722 55.586 54.840 0.039 0.000 0.820 120 L CB -1.139 40.951 42.059 0.051 0.000 0.944 120 L HN 0.606 nan 8.230 nan 0.000 0.452 121 G N 1.368 110.163 108.800 -0.009 0.000 2.611 121 G HA2 -0.321 3.637 3.960 -0.003 0.000 0.301 121 G HA3 -0.321 3.637 3.960 -0.003 0.000 0.301 121 G C -1.769 173.127 174.900 -0.006 0.000 1.233 121 G CA 0.324 45.416 45.100 -0.013 0.000 0.993 121 G HN 0.265 nan 8.290 nan 0.000 0.553 122 P HA 0.236 nan 4.420 nan 0.000 0.261 122 P C 0.857 178.171 177.300 0.024 0.000 1.268 122 P CA 0.870 63.968 63.100 -0.003 0.000 0.833 122 P CB 0.122 31.809 31.700 -0.022 0.000 1.231 123 S N -0.548 115.178 115.700 0.044 0.000 2.560 123 S HA 0.395 4.863 4.470 -0.003 0.000 0.284 123 S C 0.241 174.921 174.600 0.133 0.000 1.327 123 S CA -0.088 58.160 58.200 0.080 0.000 1.055 123 S CB 0.244 63.503 63.200 0.098 0.000 0.868 123 S HN 0.102 nan 8.310 nan 0.000 0.506 124 S N 1.107 116.902 115.700 0.160 0.000 2.543 124 S HA 0.565 5.034 4.470 -0.003 0.000 0.274 124 S C 0.872 175.609 174.600 0.229 0.000 1.149 124 S CA -0.249 58.077 58.200 0.209 0.000 0.866 124 S CB 0.728 64.053 63.200 0.207 0.000 1.111 124 S HN 1.186 nan 8.310 nan 0.000 0.457 125 G N 1.648 110.586 108.800 0.230 0.000 2.498 125 G HA2 -0.092 3.867 3.960 -0.003 0.000 0.219 125 G HA3 -0.092 3.867 3.960 -0.003 0.000 0.219 125 G C 0.997 176.023 174.900 0.210 0.000 1.119 125 G CA 0.751 45.962 45.100 0.184 0.000 0.766 125 G HN 0.733 nan 8.290 nan 0.000 0.552 126 F N 1.181 121.216 119.950 0.141 0.000 2.307 126 F HA -0.049 4.476 4.527 -0.003 0.000 0.301 126 F C 2.332 178.253 175.800 0.202 0.000 1.076 126 F CA 1.285 59.396 58.000 0.184 0.000 1.383 126 F CB 0.178 39.284 39.000 0.176 0.000 1.055 126 F HN 0.254 nan 8.300 nan 0.000 0.526 127 Q N -0.317 119.598 119.800 0.191 0.000 2.222 127 Q HA 0.111 4.449 4.340 -0.003 0.000 0.206 127 Q C 0.447 176.645 176.000 0.330 0.000 0.877 127 Q CA -0.110 55.753 55.803 0.100 0.000 0.958 127 Q CB 0.333 29.121 28.738 0.084 0.000 1.075 127 Q HN 0.158 nan 8.270 nan 0.000 0.483 128 S N 0.845 116.733 115.700 0.312 0.000 2.414 128 S HA 0.086 4.554 4.470 -0.003 0.000 0.290 128 S C 0.860 175.675 174.600 0.359 0.000 1.160 128 S CA -0.472 57.915 58.200 0.311 0.000 1.069 128 S CB 0.402 63.737 63.200 0.225 0.000 1.012 128 S HN 0.453 nan 8.310 nan 0.000 0.510 129 L N 6.001 127.390 121.223 0.276 0.000 2.046 129 L HA -0.094 4.244 4.340 -0.003 0.000 0.208 129 L C 2.372 179.220 176.870 -0.037 0.000 1.077 129 L CA 1.909 56.663 54.840 -0.143 0.000 0.747 129 L CB -0.572 41.321 42.059 -0.277 0.000 0.896 129 L HN 0.796 nan 8.230 nan 0.000 0.432 130 Q N -2.114 117.709 119.800 0.038 0.000 2.123 130 Q HA -0.231 4.107 4.340 -0.003 0.000 0.199 130 Q C 2.114 178.179 176.000 0.108 0.000 0.966 130 Q CA 1.702 57.526 55.803 0.033 0.000 0.845 130 Q CB -0.356 28.382 28.738 -0.000 0.000 0.907 130 Q HN 0.628 nan 8.270 nan 0.000 0.439 131 Y N 1.384 121.700 120.300 0.027 0.000 2.145 131 Y HA -0.269 4.279 4.550 -0.003 0.000 0.286 131 Y C 2.417 178.361 175.900 0.073 0.000 1.145 131 Y CA 1.728 59.839 58.100 0.020 0.000 1.148 131 Y CB 0.040 38.500 38.460 -0.001 0.000 0.981 131 Y HN -0.109 nan 8.280 nan 0.000 0.507 132 R N -0.439 120.136 120.500 0.125 0.000 2.096 132 R HA -0.201 4.138 4.340 -0.003 0.000 0.235 132 R C 2.183 178.450 176.300 -0.055 0.000 1.127 132 R CA 1.837 57.951 56.100 0.022 0.000 0.968 132 R CB -1.446 28.909 30.300 0.093 0.000 0.861 132 R HN 0.608 nan 8.270 nan 0.000 0.440 133 Y N 0.057 120.272 120.300 -0.141 0.000 2.128 133 Y HA -0.250 4.298 4.550 -0.003 0.000 0.284 133 Y C 1.713 177.525 175.900 -0.147 0.000 1.154 133 Y CA 1.741 59.757 58.100 -0.140 0.000 1.149 133 Y CB -0.041 38.341 38.460 -0.131 0.000 0.976 133 Y HN -0.011 nan 8.280 nan 0.000 0.505 134 I N 0.465 121.057 120.570 0.036 0.000 2.179 134 I HA -0.257 3.911 4.170 -0.003 0.000 0.242 134 I C 2.355 178.314 176.117 -0.263 0.000 1.088 134 I CA 1.447 62.701 61.300 -0.077 0.000 1.357 134 I CB -1.431 36.546 38.000 -0.039 0.000 1.051 134 I HN 0.346 nan 8.210 nan 0.000 0.409 135 E N 0.559 120.573 120.200 -0.310 0.000 2.086 135 E HA -0.283 4.065 4.350 -0.003 0.000 0.200 135 E C 2.493 178.985 176.600 -0.180 0.000 1.012 135 E CA 2.267 58.502 56.400 -0.275 0.000 0.812 135 E CB -0.486 29.089 29.700 -0.208 0.000 0.743 135 E HN 0.560 nan 8.360 nan 0.000 0.453 136 F N 1.153 120.991 119.950 -0.187 0.000 2.102 136 F HA -0.115 4.410 4.527 -0.003 0.000 0.298 136 F C 2.478 178.152 175.800 -0.210 0.000 1.105 136 F CA 1.548 59.447 58.000 -0.168 0.000 1.239 136 F CB -0.980 37.888 39.000 -0.219 0.000 0.991 136 F HN 0.031 nan 8.300 nan 0.000 0.474 137 L N 0.032 121.065 121.223 -0.316 0.000 2.083 137 L HA -0.066 4.272 4.340 -0.003 0.000 0.209 137 L C 2.179 178.914 176.870 -0.226 0.000 1.083 137 L CA 1.555 56.222 54.840 -0.288 0.000 0.752 137 L CB -0.859 41.022 42.059 -0.296 0.000 0.899 137 L HN 0.425 nan 8.230 nan 0.000 0.433 138 L N -1.651 119.365 121.223 -0.346 0.000 2.418 138 L HA 0.187 4.525 4.340 -0.003 0.000 0.218 138 L C 1.601 178.341 176.870 -0.217 0.000 1.125 138 L CA 0.728 55.276 54.840 -0.486 0.000 0.835 138 L CB -0.344 40.917 42.059 -1.331 0.000 0.953 138 L HN 0.503 nan 8.230 nan 0.000 0.454 139 G N -0.541 108.235 108.800 -0.040 0.000 2.318 139 G HA2 -0.239 3.719 3.960 -0.003 0.000 0.172 139 G HA3 -0.239 3.719 3.960 -0.003 0.000 0.172 139 G C 0.228 175.235 174.900 0.179 0.000 1.002 139 G CA -0.238 44.950 45.100 0.145 0.000 0.697 139 G HN 0.238 nan 8.290 nan 0.000 0.483 140 N N 1.889 120.704 118.700 0.191 0.000 3.193 140 N HA 0.223 4.961 4.740 -0.003 0.000 0.312 140 N C 0.379 175.928 175.510 0.065 0.000 1.261 140 N CA 0.035 53.144 53.050 0.099 0.000 1.208 140 N CB -0.057 38.464 38.487 0.057 0.000 1.471 140 N HN 0.198 nan 8.380 nan 0.000 0.548 141 K N 1.426 121.874 120.400 0.079 0.000 2.401 141 K HA 0.088 4.406 4.320 -0.003 0.000 0.278 141 K C -0.275 176.369 176.600 0.072 0.000 1.018 141 K CA -0.010 56.317 56.287 0.067 0.000 0.981 141 K CB 0.424 32.979 32.500 0.093 0.000 0.933 141 K HN 0.334 nan 8.250 nan 0.000 0.477 142 N N 3.884 122.628 118.700 0.073 0.000 2.621 142 N HA 0.199 4.937 4.740 -0.003 0.000 0.271 142 N C -2.378 173.190 175.510 0.097 0.000 1.181 142 N CA -1.590 51.515 53.050 0.091 0.000 0.805 142 N CB 1.341 39.895 38.487 0.113 0.000 1.351 142 N HN 0.051 nan 8.380 nan 0.000 0.539 143 P HA -0.119 nan 4.420 nan 0.000 0.218 143 P C 1.000 178.362 177.300 0.104 0.000 1.146 143 P CA 1.191 64.342 63.100 0.085 0.000 0.813 143 P CB 0.447 32.190 31.700 0.072 0.000 0.778 144 Q N -1.634 118.236 119.800 0.116 0.000 2.297 144 Q HA -0.131 4.207 4.340 -0.003 0.000 0.208 144 Q C 1.772 177.871 176.000 0.165 0.000 0.981 144 Q CA 0.999 56.884 55.803 0.136 0.000 0.876 144 Q CB -0.375 28.455 28.738 0.153 0.000 0.921 144 Q HN 0.286 nan 8.270 nan 0.000 0.446 145 M N -0.163 119.541 119.600 0.172 0.000 2.419 145 M HA -0.053 4.425 4.480 -0.003 0.000 0.264 145 M C 1.929 178.377 176.300 0.248 0.000 1.082 145 M CA 0.937 56.357 55.300 0.199 0.000 1.119 145 M CB -0.493 32.218 32.600 0.185 0.000 1.398 145 M HN 0.273 nan 8.290 nan 0.000 0.453 146 L N 0.493 121.835 121.223 0.198 0.000 2.127 146 L HA -0.275 4.063 4.340 -0.003 0.000 0.211 146 L C 2.643 179.635 176.870 0.205 0.000 1.089 146 L CA 1.405 56.367 54.840 0.203 0.000 0.757 146 L CB -0.750 41.382 42.059 0.122 0.000 0.899 146 L HN 0.468 nan 8.230 nan 0.000 0.434 147 Q N -0.551 119.342 119.800 0.155 0.000 2.167 147 Q HA -0.131 4.207 4.340 -0.003 0.000 0.202 147 Q C 2.072 178.133 176.000 0.101 0.000 0.970 147 Q CA 1.460 57.335 55.803 0.120 0.000 0.855 147 Q CB -0.631 28.169 28.738 0.103 0.000 0.911 147 Q HN 0.334 nan 8.270 nan 0.000 0.438 148 V N 0.452 120.403 119.914 0.062 0.000 2.469 148 V HA -0.206 3.912 4.120 -0.003 0.000 0.251 148 V C 1.169 177.107 176.094 -0.260 0.000 1.064 148 V CA 1.548 63.768 62.300 -0.132 0.000 1.066 148 V CB -0.602 31.017 31.823 -0.341 0.000 0.667 148 V HN 0.330 nan 8.190 nan 0.000 0.461 149 F N -0.294 119.714 119.950 0.097 0.000 2.639 149 F HA 0.506 5.031 4.527 -0.003 0.000 0.300 149 F C 1.890 177.595 175.800 -0.159 0.000 1.109 149 F CA 0.297 58.255 58.000 -0.070 0.000 1.335 149 F CB -0.602 38.330 39.000 -0.113 0.000 1.014 149 F HN 0.009 nan 8.300 nan 0.000 0.537 150 A N 0.276 123.158 122.820 0.104 0.000 1.986 150 A HA -0.275 4.043 4.320 -0.003 0.000 0.220 150 A C 1.955 179.572 177.584 0.056 0.000 1.171 150 A CA 2.032 54.118 52.037 0.081 0.000 0.640 150 A CB -1.325 17.737 19.000 0.104 0.000 0.811 150 A HN 0.670 nan 8.150 nan 0.000 0.451 151 Y N -1.080 119.266 120.300 0.076 0.000 2.571 151 Y HA 0.213 4.761 4.550 -0.003 0.000 0.294 151 Y C 0.481 176.431 175.900 0.084 0.000 1.141 151 Y CA 0.493 58.632 58.100 0.065 0.000 1.308 151 Y CB -0.183 38.305 38.460 0.047 0.000 1.002 151 Y HN 0.252 nan 8.280 nan 0.000 0.551 152 D N 0.675 120.714 120.400 -0.602 0.000 2.443 152 D HA 0.281 4.919 4.640 -0.003 0.000 0.281 152 D C -2.207 173.983 176.300 -0.183 0.000 1.210 152 D CA -2.796 50.957 54.000 -0.411 0.000 0.875 152 D CB 1.092 41.509 40.800 -0.638 0.000 1.125 152 D HN -0.062 nan 8.370 nan 0.000 0.503 153 P HA -0.210 nan 4.420 nan 0.000 0.217 153 P C 1.214 178.490 177.300 -0.041 0.000 1.158 153 P CA 1.887 64.964 63.100 -0.038 0.000 0.887 153 P CB 0.290 31.983 31.700 -0.012 0.000 0.792 154 A N -0.471 122.322 122.820 -0.045 0.000 1.877 154 A HA -0.087 4.231 4.320 -0.003 0.000 0.216 154 A C 2.531 180.078 177.584 -0.063 0.000 1.186 154 A CA 2.162 54.173 52.037 -0.043 0.000 0.620 154 A CB -1.846 17.133 19.000 -0.036 0.000 0.822 154 A HN 0.294 nan 8.150 nan 0.000 0.443 155 G N -1.199 107.546 108.800 -0.092 0.000 2.408 155 G HA2 -0.242 3.716 3.960 -0.003 0.000 0.217 155 G HA3 -0.242 3.716 3.960 -0.003 0.000 0.217 155 G C 1.615 176.421 174.900 -0.157 0.000 1.150 155 G CA 1.009 46.028 45.100 -0.135 0.000 0.776 155 G HN 0.609 nan 8.290 nan 0.000 0.542 156 Q N 0.082 119.818 119.800 -0.107 0.000 2.135 156 Q HA -0.060 4.278 4.340 -0.003 0.000 0.204 156 Q C 2.777 178.755 176.000 -0.036 0.000 0.981 156 Q CA 1.450 57.223 55.803 -0.050 0.000 0.856 156 Q CB -0.251 28.498 28.738 0.018 0.000 0.902 156 Q HN 0.436 nan 8.270 nan 0.000 0.425 157 A N 0.616 123.418 122.820 -0.030 0.000 1.930 157 A HA -0.152 4.166 4.320 -0.003 0.000 0.217 157 A C 2.001 179.581 177.584 -0.007 0.000 1.175 157 A CA 1.248 53.277 52.037 -0.012 0.000 0.627 157 A CB -0.323 18.671 19.000 -0.010 0.000 0.815 157 A HN 0.312 nan 8.150 nan 0.000 0.443 158 R N -1.203 119.289 120.500 -0.014 0.000 2.092 158 R HA -0.039 4.299 4.340 -0.003 0.000 0.231 158 R C 1.997 178.345 176.300 0.081 0.000 1.119 158 R CA 1.225 57.346 56.100 0.034 0.000 0.970 158 R CB -0.424 29.877 30.300 0.002 0.000 0.864 158 R HN 0.447 nan 8.270 nan 0.000 0.440 159 L N 0.998 122.222 121.223 0.002 0.000 2.093 159 L HA -0.101 4.237 4.340 -0.003 0.000 0.208 159 L C 2.302 179.148 176.870 -0.041 0.000 1.085 159 L CA 1.677 56.493 54.840 -0.039 0.000 0.755 159 L CB -0.372 41.593 42.059 -0.156 0.000 0.904 159 L HN 0.027 nan 8.230 nan 0.000 0.435 160 R N -0.563 119.928 120.500 -0.016 0.000 2.092 160 R HA -0.208 4.130 4.340 -0.003 0.000 0.231 160 R C 2.246 178.544 176.300 -0.002 0.000 1.119 160 R CA 1.602 57.702 56.100 0.001 0.000 0.970 160 R CB -0.211 30.098 30.300 0.014 0.000 0.864 160 R HN 0.556 nan 8.270 nan 0.000 0.440 161 E N -0.172 120.028 120.200 0.000 0.000 2.038 161 E HA -0.205 4.144 4.350 -0.003 0.000 0.195 161 E C 1.823 178.400 176.600 -0.039 0.000 1.000 161 E CA 1.675 58.074 56.400 -0.000 0.000 0.803 161 E CB -0.104 29.609 29.700 0.023 0.000 0.750 161 E HN 0.247 nan 8.360 nan 0.000 0.448 162 V N 0.674 120.527 119.914 -0.102 0.000 2.667 162 V HA -0.150 3.968 4.120 -0.003 0.000 0.252 162 V C 2.221 178.222 176.094 -0.155 0.000 1.065 162 V CA 1.358 63.523 62.300 -0.225 0.000 1.083 162 V CB -0.205 31.252 31.823 -0.609 0.000 0.692 162 V HN 0.379 nan 8.190 nan 0.000 0.468 163 L N 0.702 121.869 121.223 -0.092 0.000 2.083 163 L HA -0.135 4.203 4.340 -0.003 0.000 0.209 163 L C 2.253 179.151 176.870 0.048 0.000 1.083 163 L CA 2.253 57.081 54.840 -0.020 0.000 0.752 163 L CB -0.615 41.447 42.059 0.004 0.000 0.899 163 L HN 0.438 nan 8.230 nan 0.000 0.433 164 E N -0.452 119.777 120.200 0.049 0.000 2.489 164 E HA 0.227 4.575 4.350 -0.003 0.000 0.193 164 E C 0.447 177.137 176.600 0.150 0.000 1.057 164 E CA 0.221 56.695 56.400 0.123 0.000 0.866 164 E CB 0.144 29.900 29.700 0.093 0.000 0.916 164 E HN 0.551 nan 8.360 nan 0.000 0.500 165 A N 2.074 124.899 122.820 0.009 0.000 2.306 165 A HA 0.477 4.795 4.320 -0.003 0.000 0.330 165 A C -2.534 174.855 177.584 -0.326 0.000 1.146 165 A CA -1.802 50.136 52.037 -0.164 0.000 0.827 165 A CB 0.438 19.342 19.000 -0.160 0.000 1.178 165 A HN -0.165 nan 8.150 nan 0.000 0.490 166 P HA 0.049 nan 4.420 nan 0.000 0.264 166 P C 0.351 177.446 177.300 -0.342 0.000 1.183 166 P CA 0.313 62.886 63.100 -0.879 0.000 0.763 166 P CB 0.527 31.535 31.700 -1.154 0.000 0.807 167 S N 3.016 118.632 115.700 -0.140 0.000 2.606 167 S HA 0.037 4.506 4.470 -0.003 0.000 0.257 167 S C 1.219 175.788 174.600 -0.051 0.000 1.327 167 S CA -0.445 57.725 58.200 -0.050 0.000 0.984 167 S CB -0.108 63.144 63.200 0.088 0.000 0.941 167 S HN 0.373 nan 8.310 nan 0.000 0.576 168 L N 0.318 121.529 121.223 -0.020 0.000 2.079 168 L HA -0.054 4.284 4.340 -0.003 0.000 0.210 168 L C 2.210 179.126 176.870 0.077 0.000 1.081 168 L CA 1.929 56.761 54.840 -0.013 0.000 0.752 168 L CB -1.269 40.766 42.059 -0.040 0.000 0.896 168 L HN 0.842 nan 8.230 nan 0.000 0.433 169 Y N 0.658 120.979 120.300 0.034 0.000 2.242 169 Y HA -0.181 4.367 4.550 -0.003 0.000 0.291 169 Y C 2.403 178.339 175.900 0.060 0.000 1.137 169 Y CA 2.035 60.173 58.100 0.063 0.000 1.181 169 Y CB -0.222 38.385 38.460 0.245 0.000 0.989 169 Y HN 0.417 nan 8.280 nan 0.000 0.527 170 E N -0.540 119.659 120.200 -0.003 0.000 2.152 170 E HA -0.147 4.201 4.350 -0.003 0.000 0.192 170 E C 2.009 178.531 176.600 -0.129 0.000 0.983 170 E CA 0.914 57.256 56.400 -0.096 0.000 0.818 170 E CB 0.030 29.746 29.700 0.026 0.000 0.758 170 E HN 0.431 nan 8.360 nan 0.000 0.467 171 E N 0.229 120.365 120.200 -0.106 0.000 2.150 171 E HA -0.166 4.182 4.350 -0.003 0.000 0.193 171 E C 1.794 178.412 176.600 0.030 0.000 0.985 171 E CA 0.598 56.955 56.400 -0.072 0.000 0.814 171 E CB -0.175 29.477 29.700 -0.081 0.000 0.752 171 E HN 0.233 nan 8.360 nan 0.000 0.466 172 F N 1.651 121.524 119.950 -0.128 0.000 2.113 172 F HA -0.117 4.409 4.527 -0.002 0.000 0.297 172 F C 2.098 177.847 175.800 -0.084 0.000 1.103 172 F CA 1.035 58.976 58.000 -0.098 0.000 1.248 172 F CB -0.436 38.482 39.000 -0.136 0.000 0.999 172 F HN -0.099 nan 8.300 nan 0.000 0.475 173 L N -0.037 120.954 121.223 -0.387 0.000 2.079 173 L HA -0.219 4.119 4.340 -0.003 0.000 0.210 173 L C 2.614 179.304 176.870 -0.301 0.000 1.081 173 L CA 1.499 56.029 54.840 -0.517 0.000 0.752 173 L CB -0.659 41.023 42.059 -0.628 0.000 0.896 173 L HN 0.101 nan 8.230 nan 0.000 0.433 174 R N -1.191 119.227 120.500 -0.137 0.000 2.090 174 R HA -0.186 4.152 4.340 -0.003 0.000 0.228 174 R C 2.294 178.581 176.300 -0.022 0.000 1.110 174 R CA 1.382 57.457 56.100 -0.042 0.000 0.973 174 R CB -0.534 29.767 30.300 0.002 0.000 0.869 174 R HN 0.266 nan 8.270 nan 0.000 0.440 175 Y N 1.934 122.176 120.300 -0.097 0.000 2.128 175 Y HA -0.225 4.324 4.550 -0.001 0.000 0.284 175 Y C 1.876 177.779 175.900 0.005 0.000 1.154 175 Y CA 1.540 59.639 58.100 -0.002 0.000 1.149 175 Y CB -0.307 38.160 38.460 0.011 0.000 0.976 175 Y HN -0.069 nan 8.280 nan 0.000 0.505 176 L N -0.097 120.930 121.223 -0.327 0.000 2.042 176 L HA -0.241 4.097 4.340 -0.003 0.000 0.210 176 L C 2.836 179.623 176.870 -0.139 0.000 1.076 176 L CA 1.198 55.782 54.840 -0.426 0.000 0.749 176 L CB -1.115 40.493 42.059 -0.752 0.000 0.893 176 L HN 0.378 nan 8.230 nan 0.000 0.432 177 A N 0.129 122.855 122.820 -0.157 0.000 1.902 177 A HA -0.201 4.117 4.320 -0.003 0.000 0.217 177 A C 2.381 179.892 177.584 -0.122 0.000 1.181 177 A CA 1.420 53.399 52.037 -0.095 0.000 0.623 177 A CB -0.485 18.476 19.000 -0.065 0.000 0.818 177 A HN 0.327 nan 8.150 nan 0.000 0.443 178 R N -1.899 118.497 120.500 -0.173 0.000 2.152 178 R HA -0.073 4.265 4.340 -0.003 0.000 0.232 178 R C 0.404 176.357 176.300 -0.578 0.000 1.117 178 R CA 1.208 57.108 56.100 -0.333 0.000 0.981 178 R CB -0.279 29.816 30.300 -0.342 0.000 0.870 178 R HN 0.586 nan 8.270 nan 0.000 0.451 179 F N -0.655 119.142 119.950 -0.253 0.000 2.668 179 F HA 0.284 4.808 4.527 -0.006 0.000 0.297 179 F C 1.263 176.953 175.800 -0.183 0.000 1.124 179 F CA 0.235 58.111 58.000 -0.208 0.000 1.353 179 F CB 1.100 39.936 39.000 -0.273 0.000 0.992 179 F HN 0.125 nan 8.300 nan 0.000 0.524 180 G N -0.281 108.469 108.800 -0.084 0.000 2.157 180 G HA2 -0.285 3.673 3.960 -0.003 0.000 0.239 180 G HA3 -0.285 3.673 3.960 -0.003 0.000 0.239 180 G C 0.031 174.823 174.900 -0.181 0.000 0.982 180 G CA -0.402 44.621 45.100 -0.129 0.000 0.650 180 G HN 0.453 nan 8.290 nan 0.000 0.527 181 H N 0.072 119.057 119.070 -0.141 0.000 2.679 181 H HA 0.528 5.084 4.556 0.001 0.000 0.369 181 H C 1.104 176.329 175.328 -0.171 0.000 1.178 181 H CA 0.715 56.644 56.048 -0.198 0.000 1.419 181 H CB 1.055 30.634 29.762 -0.305 0.000 1.458 181 H HN 0.438 nan 8.280 nan 0.000 0.605 182 A N 4.061 126.851 122.820 -0.051 0.000 3.048 182 A HA 0.134 4.452 4.320 -0.003 0.000 0.264 182 A C -0.224 177.330 177.584 -0.050 0.000 1.796 182 A CA -0.259 51.746 52.037 -0.053 0.000 1.445 182 A CB -1.098 17.871 19.000 -0.051 0.000 1.074 182 A HN 0.386 nan 8.150 nan 0.000 0.621 183 I N 1.790 122.333 120.570 -0.045 0.000 2.371 183 I HA 0.228 4.396 4.170 -0.003 0.000 0.290 183 I C -2.076 174.100 176.117 0.098 0.000 1.028 183 I CA -2.347 58.941 61.300 -0.021 0.000 1.345 183 I CB 0.538 38.490 38.000 -0.080 0.000 1.407 183 I HN 0.226 nan 8.210 nan 0.000 0.501 184 P HA 0.005 nan 4.420 nan 0.000 0.266 184 P C 0.637 178.026 177.300 0.149 0.000 1.193 184 P CA -0.083 63.126 63.100 0.182 0.000 0.770 184 P CB 0.622 32.458 31.700 0.227 0.000 0.836 185 Q N 2.433 122.260 119.800 0.044 0.000 2.234 185 Q HA -0.264 4.074 4.340 -0.003 0.000 0.206 185 Q C 1.918 177.896 176.000 -0.037 0.000 0.980 185 Q CA 1.963 57.773 55.803 0.012 0.000 0.869 185 Q CB -0.484 28.246 28.738 -0.014 0.000 0.912 185 Q HN 0.577 nan 8.270 nan 0.000 0.436 186 Q N -1.820 117.893 119.800 -0.145 0.000 2.226 186 Q HA -0.194 4.144 4.340 -0.003 0.000 0.204 186 Q C 0.895 176.705 176.000 -0.316 0.000 0.975 186 Q CA 1.525 57.151 55.803 -0.295 0.000 0.866 186 Q CB -0.502 27.978 28.738 -0.430 0.000 0.915 186 Q HN 0.499 nan 8.270 nan 0.000 0.440 187 Y N 1.047 121.374 120.300 0.045 0.000 2.578 187 Y HA 0.024 4.572 4.550 -0.004 0.000 0.297 187 Y C 2.039 178.080 175.900 0.235 0.000 1.176 187 Y CA 0.428 58.625 58.100 0.162 0.000 1.315 187 Y CB 0.161 38.701 38.460 0.134 0.000 1.031 187 Y HN 0.156 nan 8.280 nan 0.000 0.524 188 Q N 0.343 120.266 119.800 0.207 0.000 2.187 188 Q HA 0.219 4.557 4.340 -0.003 0.000 0.199 188 Q C 0.521 176.644 176.000 0.205 0.000 0.957 188 Q CA 0.917 56.828 55.803 0.181 0.000 0.857 188 Q CB 0.111 28.899 28.738 0.083 0.000 0.929 188 Q HN 0.309 nan 8.270 nan 0.000 0.453 189 A N 0.716 123.564 122.820 0.047 0.000 2.500 189 A HA 0.631 4.949 4.320 -0.003 0.000 0.291 189 A C -0.714 176.635 177.584 -0.391 0.000 1.048 189 A CA -0.839 51.154 52.037 -0.073 0.000 0.791 189 A CB 1.240 20.230 19.000 -0.017 0.000 1.309 189 A HN 0.250 nan 8.150 nan 0.000 0.397 190 R N 0.779 120.764 120.500 -0.859 0.000 2.762 190 R HA 0.619 4.957 4.340 -0.003 0.000 0.271 190 R C -1.587 174.146 176.300 -0.945 0.000 1.038 190 R CA -0.857 54.754 56.100 -0.816 0.000 0.906 190 R CB 0.653 30.476 30.300 -0.796 0.000 1.259 190 R HN 0.399 nan 8.270 nan 0.000 0.457 191 D N 0.551 120.630 120.400 -0.534 0.000 2.383 191 D HA 0.082 4.721 4.640 -0.003 0.000 0.245 191 D C -0.060 176.103 176.300 -0.228 0.000 1.263 191 D CA -0.326 53.484 54.000 -0.317 0.000 0.936 191 D CB -0.003 40.705 40.800 -0.152 0.000 1.053 191 D HN 0.500 nan 8.370 nan 0.000 0.507 192 W N 1.747 123.064 121.300 0.029 0.000 2.611 192 W HA -0.091 4.566 4.660 -0.004 0.000 0.251 192 W C 2.432 178.976 176.519 0.041 0.000 1.265 192 W CA 0.731 58.102 57.345 0.044 0.000 1.295 192 W CB -0.165 29.315 29.460 0.034 0.000 1.129 192 W HN 0.439 nan 8.180 nan 0.000 0.630 193 T N -1.966 112.702 114.554 0.190 0.000 3.035 193 T HA 0.182 4.530 4.350 -0.003 0.000 0.268 193 T C 1.057 175.822 174.700 0.107 0.000 1.109 193 T CA 0.449 62.626 62.100 0.129 0.000 1.119 193 T CB -0.377 68.541 68.868 0.084 0.000 0.900 193 T HN -0.002 nan 8.240 nan 0.000 0.503 194 A N 1.487 124.363 122.820 0.094 0.000 2.409 194 A HA 0.719 5.037 4.320 -0.003 0.000 0.267 194 A C 0.767 178.430 177.584 0.131 0.000 1.127 194 A CA -0.343 51.742 52.037 0.080 0.000 0.795 194 A CB -0.295 18.725 19.000 0.034 0.000 1.061 194 A HN 0.791 nan 8.150 nan 0.000 0.502 195 A N 2.675 125.565 122.820 0.118 0.000 2.548 195 A HA 0.333 4.651 4.320 -0.003 0.000 0.247 195 A C 0.458 178.154 177.584 0.186 0.000 1.067 195 A CA 0.095 52.222 52.037 0.151 0.000 0.757 195 A CB -0.569 18.492 19.000 0.101 0.000 0.996 195 A HN 1.143 nan 8.150 nan 0.000 0.504 196 H N 1.650 120.836 119.070 0.194 0.000 3.064 196 H HA 0.253 4.807 4.556 -0.003 0.000 0.329 196 H C -0.011 175.430 175.328 0.189 0.000 1.020 196 H CA 1.420 57.616 56.048 0.247 0.000 1.402 196 H CB 0.524 30.511 29.762 0.375 0.000 1.379 196 H HN 0.598 nan 8.280 nan 0.000 0.594 197 V N 5.015 124.652 119.914 -0.462 0.000 2.513 197 V HA 0.638 4.756 4.120 -0.003 0.000 0.299 197 V C -0.144 175.701 176.094 -0.416 0.000 1.035 197 V CA -0.313 61.807 62.300 -0.300 0.000 0.889 197 V CB 0.845 32.585 31.823 -0.137 0.000 0.988 197 V HN 1.195 nan 8.190 nan 0.000 0.440 198 A N 4.727 127.490 122.820 -0.095 0.000 2.580 198 A HA 0.197 4.515 4.320 -0.003 0.000 0.244 198 A C 0.112 177.750 177.584 0.090 0.000 1.045 198 A CA 0.608 52.695 52.037 0.082 0.000 0.761 198 A CB -0.246 18.816 19.000 0.104 0.000 0.962 198 A HN 0.943 nan 8.150 nan 0.000 0.512 199 D N 2.083 122.614 120.400 0.218 0.000 2.453 199 D HA 0.266 4.904 4.640 -0.003 0.000 0.238 199 D C 0.078 176.507 176.300 0.214 0.000 1.088 199 D CA -0.488 53.645 54.000 0.221 0.000 0.854 199 D CB 0.961 41.980 40.800 0.365 0.000 1.076 199 D HN 0.437 nan 8.370 nan 0.000 0.533 200 D N 1.393 121.882 120.400 0.148 0.000 2.263 200 D HA -0.136 4.502 4.640 -0.003 0.000 0.208 200 D C 1.868 178.246 176.300 0.130 0.000 0.971 200 D CA 1.207 55.286 54.000 0.131 0.000 0.867 200 D CB 0.070 40.925 40.800 0.092 0.000 0.929 200 D HN 0.577 nan 8.370 nan 0.000 0.492 201 T N -1.966 112.667 114.554 0.131 0.000 3.113 201 T HA 0.018 4.366 4.350 -0.003 0.000 0.263 201 T C 1.945 176.709 174.700 0.106 0.000 1.143 201 T CA 0.253 62.418 62.100 0.108 0.000 1.090 201 T CB -0.236 68.691 68.868 0.099 0.000 0.922 201 T HN 0.137 nan 8.240 nan 0.000 0.521 202 L N -0.117 121.200 121.223 0.157 0.000 2.509 202 L HA 0.291 4.629 4.340 -0.003 0.000 0.222 202 L C 2.981 179.960 176.870 0.181 0.000 1.123 202 L CA 0.119 55.040 54.840 0.134 0.000 0.856 202 L CB -0.390 41.831 42.059 0.270 0.000 0.985 202 L HN 0.222 nan 8.230 nan 0.000 0.456 203 R N 1.161 121.783 120.500 0.204 0.000 2.096 203 R HA -0.184 4.154 4.340 -0.003 0.000 0.240 203 R C -0.540 175.847 176.300 0.146 0.000 1.139 203 R CA 1.942 58.169 56.100 0.211 0.000 0.952 203 R CB -1.047 29.344 30.300 0.153 0.000 0.854 203 R HN 0.204 nan 8.270 nan 0.000 0.436 204 P HA -0.100 nan 4.420 nan 0.000 0.218 204 P C 1.368 178.657 177.300 -0.018 0.000 1.149 204 P CA 0.934 64.055 63.100 0.035 0.000 0.817 204 P CB 0.015 31.724 31.700 0.016 0.000 0.785 205 V N -1.242 118.608 119.914 -0.107 0.000 2.295 205 V HA -0.236 3.882 4.120 -0.003 0.000 0.246 205 V C 2.121 178.026 176.094 -0.315 0.000 1.049 205 V CA 1.894 64.019 62.300 -0.290 0.000 1.024 205 V CB -1.363 30.140 31.823 -0.534 0.000 0.648 205 V HN -0.019 nan 8.190 nan 0.000 0.447 206 F N 0.306 120.293 119.950 0.062 0.000 2.293 206 F HA -0.018 4.508 4.527 -0.001 0.000 0.297 206 F C 2.370 178.305 175.800 0.225 0.000 1.089 206 F CA 0.967 59.066 58.000 0.164 0.000 1.377 206 F CB -0.637 38.501 39.000 0.230 0.000 1.051 206 F HN 0.183 nan 8.300 nan 0.000 0.511 207 E N 0.182 120.545 120.200 0.271 0.000 2.058 207 E HA -0.265 4.083 4.350 -0.003 0.000 0.194 207 E C 2.339 179.033 176.600 0.157 0.000 0.997 207 E CA 1.268 57.785 56.400 0.195 0.000 0.801 207 E CB -0.255 29.517 29.700 0.120 0.000 0.746 207 E HN 0.301 nan 8.360 nan 0.000 0.450 208 R N 0.774 121.313 120.500 0.065 0.000 2.081 208 R HA -0.140 4.198 4.340 -0.003 0.000 0.235 208 R C 2.334 178.622 176.300 -0.019 0.000 1.131 208 R CA 1.116 57.220 56.100 0.005 0.000 0.960 208 R CB -0.204 30.034 30.300 -0.103 0.000 0.856 208 R HN 0.150 nan 8.270 nan 0.000 0.436 209 I N -0.258 120.255 120.570 -0.095 0.000 2.127 209 I HA -0.314 3.854 4.170 -0.003 0.000 0.241 209 I C 1.747 177.892 176.117 0.048 0.000 1.075 209 I CA 1.522 62.785 61.300 -0.063 0.000 1.334 209 I CB -0.311 37.661 38.000 -0.046 0.000 1.040 209 I HN 0.210 nan 8.210 nan 0.000 0.405 210 Y N 0.500 120.859 120.300 0.099 0.000 2.509 210 Y HA -0.119 4.429 4.550 -0.003 0.000 0.293 210 Y C 2.128 178.017 175.900 -0.019 0.000 1.133 210 Y CA 0.918 59.040 58.100 0.036 0.000 1.283 210 Y CB -0.097 38.425 38.460 0.104 0.000 1.001 210 Y HN 0.217 nan 8.280 nan 0.000 0.555 211 E N -0.562 119.737 120.200 0.165 0.000 2.474 211 E HA 0.069 4.417 4.350 -0.003 0.000 0.195 211 E C -0.231 176.422 176.600 0.089 0.000 1.039 211 E CA 0.089 56.556 56.400 0.111 0.000 0.881 211 E CB 0.254 30.020 29.700 0.111 0.000 0.970 211 E HN 0.358 nan 8.360 nan 0.000 0.486 212 N N 0.603 119.374 118.700 0.118 0.000 2.711 212 N HA 0.005 4.743 4.740 -0.003 0.000 0.263 212 N C 0.289 175.850 175.510 0.084 0.000 1.667 212 N CA 0.174 53.295 53.050 0.118 0.000 0.785 212 N CB 1.367 39.982 38.487 0.212 0.000 1.231 212 N HN 0.034 nan 8.380 nan 0.000 0.503 213 T N -2.971 111.543 114.554 -0.068 0.000 2.995 213 T HA -0.060 4.288 4.350 -0.003 0.000 0.269 213 T C 1.104 175.829 174.700 0.042 0.000 1.091 213 T CA 1.054 63.052 62.100 -0.169 0.000 1.128 213 T CB 0.251 68.714 68.868 -0.675 0.000 0.891 213 T HN -0.012 nan 8.240 nan 0.000 0.492 214 D N 1.491 121.906 120.400 0.025 0.000 2.097 214 D HA -0.053 4.585 4.640 -0.003 0.000 0.197 214 D C 2.245 178.607 176.300 0.103 0.000 0.984 214 D CA 1.009 55.047 54.000 0.063 0.000 0.826 214 D CB -0.280 40.523 40.800 0.005 0.000 0.973 214 D HN 0.439 nan 8.370 nan 0.000 0.460 215 R N -0.425 120.032 120.500 -0.072 0.000 2.073 215 R HA -0.098 4.240 4.340 -0.003 0.000 0.229 215 R C 0.668 176.751 176.300 -0.362 0.000 1.120 215 R CA 0.881 56.799 56.100 -0.303 0.000 0.967 215 R CB 0.005 29.897 30.300 -0.681 0.000 0.862 215 R HN 0.168 nan 8.270 nan 0.000 0.436 216 Y N 0.875 121.225 120.300 0.083 0.000 2.833 216 Y HA 0.084 4.631 4.550 -0.005 0.000 0.339 216 Y C 0.938 176.873 175.900 0.059 0.000 1.032 216 Y CA -1.278 56.840 58.100 0.030 0.000 1.450 216 Y CB -0.479 38.016 38.460 0.058 0.000 1.296 216 Y HN 0.262 nan 8.280 nan 0.000 0.535 217 W N 0.039 121.424 121.300 0.142 0.000 2.363 217 W HA -0.154 4.503 4.660 -0.006 0.000 0.296 217 W C 1.040 177.661 176.519 0.171 0.000 1.212 217 W CA 0.966 58.419 57.345 0.179 0.000 1.260 217 W CB -0.771 28.755 29.460 0.110 0.000 1.131 217 W HN 0.170 nan 8.180 nan 0.000 0.530 218 R N 0.985 121.137 120.500 -0.582 0.000 2.073 218 R HA -0.136 4.202 4.340 -0.003 0.000 0.234 218 R C 2.198 178.441 176.300 -0.095 0.000 1.134 218 R CA 2.255 58.061 56.100 -0.490 0.000 0.952 218 R CB -0.359 29.512 30.300 -0.716 0.000 0.850 218 R HN 0.135 nan 8.270 nan 0.000 0.433 219 E N -0.232 119.985 120.200 0.029 0.000 2.072 219 E HA -0.208 4.141 4.350 -0.003 0.000 0.191 219 E C 1.605 178.304 176.600 0.165 0.000 0.985 219 E CA 1.041 57.548 56.400 0.178 0.000 0.801 219 E CB -0.325 29.447 29.700 0.119 0.000 0.750 219 E HN 0.292 nan 8.360 nan 0.000 0.452 220 Y N 1.683 121.964 120.300 -0.032 0.000 2.128 220 Y HA -0.289 4.260 4.550 -0.002 0.000 0.284 220 Y C 2.436 178.268 175.900 -0.113 0.000 1.154 220 Y CA 1.697 59.699 58.100 -0.163 0.000 1.149 220 Y CB -0.798 37.615 38.460 -0.079 0.000 0.976 220 Y HN 0.125 nan 8.280 nan 0.000 0.505 221 S N -0.297 115.341 115.700 -0.103 0.000 2.383 221 S HA -0.185 4.284 4.470 -0.003 0.000 0.227 221 S C 2.124 176.591 174.600 -0.221 0.000 1.026 221 S CA 1.476 59.555 58.200 -0.202 0.000 0.981 221 S CB -1.055 62.132 63.200 -0.022 0.000 0.818 221 S HN 0.503 nan 8.310 nan 0.000 0.472 222 L N 0.725 121.822 121.223 -0.210 0.000 2.056 222 L HA -0.072 4.266 4.340 -0.003 0.000 0.207 222 L C 2.978 179.520 176.870 -0.546 0.000 1.078 222 L CA 1.016 55.624 54.840 -0.385 0.000 0.749 222 L CB -0.848 40.965 42.059 -0.411 0.000 0.901 222 L HN 0.440 nan 8.230 nan 0.000 0.433 223 C N -0.141 118.933 119.300 -0.376 0.000 2.398 223 C HA -0.164 4.294 4.460 -0.003 0.000 0.276 223 C C 2.761 177.593 174.990 -0.262 0.000 1.222 223 C CA 0.695 59.541 59.018 -0.286 0.000 1.746 223 C CB -0.714 27.024 27.740 -0.002 0.000 2.039 223 C HN 0.501 nan 8.230 nan 0.000 0.470 224 E N 0.801 120.861 120.200 -0.235 0.000 2.106 224 E HA -0.135 4.213 4.350 -0.003 0.000 0.192 224 E C 1.686 178.172 176.600 -0.190 0.000 0.984 224 E CA 1.071 57.354 56.400 -0.196 0.000 0.806 224 E CB -0.586 28.959 29.700 -0.257 0.000 0.750 224 E HN 0.627 nan 8.360 nan 0.000 0.458 225 D N 0.793 121.054 120.400 -0.231 0.000 2.104 225 D HA -0.139 4.499 4.640 -0.003 0.000 0.194 225 D C 2.217 178.390 176.300 -0.212 0.000 0.994 225 D CA 0.735 54.614 54.000 -0.202 0.000 0.830 225 D CB -0.263 40.398 40.800 -0.232 0.000 0.959 225 D HN 0.177 nan 8.370 nan 0.000 0.452 226 L N 0.396 121.401 121.223 -0.363 0.000 2.056 226 L HA -0.136 4.202 4.340 -0.003 0.000 0.207 226 L C 2.602 179.416 176.870 -0.093 0.000 1.078 226 L CA 0.547 55.104 54.840 -0.472 0.000 0.749 226 L CB -0.381 41.059 42.059 -1.032 0.000 0.901 226 L HN -0.059 nan 8.230 nan 0.000 0.433 227 V N -0.104 119.735 119.914 -0.125 0.000 2.332 227 V HA -0.314 3.804 4.120 -0.003 0.000 0.248 227 V C 2.151 178.320 176.094 0.125 0.000 1.055 227 V CA 1.912 64.199 62.300 -0.020 0.000 1.038 227 V CB -0.553 31.123 31.823 -0.245 0.000 0.651 227 V HN 0.441 nan 8.190 nan 0.000 0.450 228 D N -0.000 120.427 120.400 0.045 0.000 2.104 228 D HA -0.147 4.491 4.640 -0.003 0.000 0.194 228 D C 2.198 178.582 176.300 0.140 0.000 0.994 228 D CA 1.443 55.487 54.000 0.073 0.000 0.830 228 D CB -0.466 40.341 40.800 0.013 0.000 0.959 228 D HN 0.307 nan 8.370 nan 0.000 0.452 229 V N 0.843 120.842 119.914 0.141 0.000 2.287 229 V HA -0.255 3.863 4.120 -0.003 0.000 0.248 229 V C 2.482 178.753 176.094 0.295 0.000 1.053 229 V CA 2.111 64.521 62.300 0.183 0.000 1.027 229 V CB -0.485 31.418 31.823 0.132 0.000 0.646 229 V HN 0.236 nan 8.190 nan 0.000 0.447 230 E N -0.139 120.306 120.200 0.408 0.000 2.077 230 E HA -0.223 4.125 4.350 -0.003 0.000 0.193 230 E C 2.143 178.966 176.600 0.371 0.000 0.989 230 E CA 1.956 58.604 56.400 0.413 0.000 0.800 230 E CB -0.216 29.732 29.700 0.414 0.000 0.746 230 E HN 0.627 nan 8.360 nan 0.000 0.452 231 T N 0.301 115.056 114.554 0.335 0.000 2.746 231 T HA -0.212 4.136 4.350 -0.003 0.000 0.267 231 T C 1.804 176.641 174.700 0.229 0.000 1.039 231 T CA 1.498 63.749 62.100 0.252 0.000 1.142 231 T CB -0.296 68.702 68.868 0.217 0.000 0.866 231 T HN 0.180 nan 8.240 nan 0.000 0.444 232 Q N 0.279 120.218 119.800 0.232 0.000 2.119 232 Q HA 0.021 4.360 4.340 -0.003 0.000 0.201 232 Q C 1.815 177.991 176.000 0.292 0.000 0.972 232 Q CA 1.345 57.278 55.803 0.216 0.000 0.847 232 Q CB -0.642 28.195 28.738 0.166 0.000 0.903 232 Q HN 0.581 nan 8.270 nan 0.000 0.433 233 F N 0.226 120.309 119.950 0.222 0.000 2.134 233 F HA -0.199 4.326 4.527 -0.003 0.000 0.299 233 F C 2.070 178.074 175.800 0.341 0.000 1.097 233 F CA 1.405 59.574 58.000 0.283 0.000 1.264 233 F CB 0.115 39.295 39.000 0.300 0.000 1.001 233 F HN 0.141 nan 8.300 nan 0.000 0.479 234 Q N 0.214 120.299 119.800 0.475 0.000 2.119 234 Q HA -0.165 4.173 4.340 -0.003 0.000 0.201 234 Q C 2.481 178.644 176.000 0.272 0.000 0.972 234 Q CA 1.287 57.285 55.803 0.326 0.000 0.847 234 Q CB -0.674 28.162 28.738 0.164 0.000 0.903 234 Q HN 0.485 nan 8.270 nan 0.000 0.433 235 L N -0.772 120.594 121.223 0.238 0.000 2.042 235 L HA -0.196 4.142 4.340 -0.003 0.000 0.210 235 L C 2.258 179.275 176.870 0.244 0.000 1.076 235 L CA 1.391 56.356 54.840 0.209 0.000 0.749 235 L CB -0.414 41.745 42.059 0.167 0.000 0.893 235 L HN 0.313 nan 8.230 nan 0.000 0.432 236 W N 0.807 122.164 121.300 0.095 0.000 2.355 236 W HA -0.223 4.436 4.660 -0.003 0.000 0.309 236 W C 2.740 179.295 176.519 0.059 0.000 1.206 236 W CA 1.484 58.890 57.345 0.102 0.000 1.284 236 W CB -0.080 29.360 29.460 -0.032 0.000 1.145 236 W HN -0.078 nan 8.180 nan 0.000 0.502 237 R N -0.896 119.871 120.500 0.445 0.000 2.083 237 R HA -0.219 4.119 4.340 -0.003 0.000 0.237 237 R C 2.300 178.593 176.300 -0.012 0.000 1.137 237 R CA 1.999 58.280 56.100 0.302 0.000 0.951 237 R CB -1.170 29.370 30.300 0.400 0.000 0.851 237 R HN 0.279 nan 8.270 nan 0.000 0.434 238 F N 1.485 121.382 119.950 -0.087 0.000 2.102 238 F HA -0.165 4.361 4.527 -0.003 0.000 0.298 238 F C 2.348 177.944 175.800 -0.340 0.000 1.105 238 F CA 1.504 59.407 58.000 -0.162 0.000 1.239 238 F CB 0.003 38.949 39.000 -0.090 0.000 0.991 238 F HN -0.154 nan 8.300 nan 0.000 0.474 239 R N -1.101 119.187 120.500 -0.354 0.000 2.081 239 R HA -0.214 4.124 4.340 -0.003 0.000 0.235 239 R C 2.213 177.718 176.300 -1.325 0.000 1.131 239 R CA 1.612 57.309 56.100 -0.672 0.000 0.960 239 R CB -1.082 28.939 30.300 -0.464 0.000 0.856 239 R HN 0.447 nan 8.270 nan 0.000 0.436 240 H N 0.988 118.950 119.070 -1.846 0.000 2.289 240 H HA -0.129 4.425 4.556 -0.003 0.000 0.296 240 H C 2.100 176.750 175.328 -1.130 0.000 1.091 240 H CA 2.183 56.988 56.048 -2.071 0.000 1.274 240 H CB -0.194 28.540 29.762 -1.713 0.000 1.364 240 H HN 0.018 nan 8.280 nan 0.000 0.490 241 M N -0.208 118.841 119.600 -0.918 0.000 2.117 241 M HA -0.177 4.301 4.480 -0.003 0.000 0.262 241 M C 1.933 177.790 176.300 -0.739 0.000 1.065 241 M CA 1.556 56.413 55.300 -0.739 0.000 1.114 241 M CB -0.080 32.223 32.600 -0.496 0.000 1.361 241 M HN 0.296 nan 8.290 nan 0.000 0.408 242 R N -0.526 119.478 120.500 -0.827 0.000 2.120 242 R HA -0.060 4.278 4.340 -0.003 0.000 0.234 242 R C 1.979 177.958 176.300 -0.536 0.000 1.123 242 R CA 1.736 57.439 56.100 -0.662 0.000 0.975 242 R CB -1.509 28.401 30.300 -0.650 0.000 0.866 242 R HN 0.439 nan 8.270 nan 0.000 0.446 243 T N 1.084 115.256 114.554 -0.637 0.000 2.777 243 T HA -0.059 4.290 4.350 -0.003 0.000 0.266 243 T C 2.088 176.517 174.700 -0.451 0.000 1.040 243 T CA 1.272 63.078 62.100 -0.490 0.000 1.141 243 T CB -0.203 68.343 68.868 -0.537 0.000 0.868 243 T HN -0.043 nan 8.240 nan 0.000 0.444 244 V N 1.791 121.351 119.914 -0.589 0.000 2.332 244 V HA -0.244 3.874 4.120 -0.003 0.000 0.248 244 V C 2.506 178.360 176.094 -0.399 0.000 1.055 244 V CA 1.761 63.778 62.300 -0.471 0.000 1.038 244 V CB -0.685 30.821 31.823 -0.529 0.000 0.651 244 V HN 0.491 nan 8.190 nan 0.000 0.450 245 M N 0.181 119.510 119.600 -0.452 0.000 2.080 245 M HA -0.216 4.262 4.480 -0.003 0.000 0.260 245 M C 2.350 178.442 176.300 -0.347 0.000 1.068 245 M CA 2.244 57.265 55.300 -0.465 0.000 1.109 245 M CB -0.516 31.806 32.600 -0.464 0.000 1.342 245 M HN 0.431 nan 8.290 nan 0.000 0.405 246 R N -0.519 119.813 120.500 -0.280 0.000 2.275 246 R HA 0.053 4.391 4.340 -0.003 0.000 0.199 246 R C 1.333 177.537 176.300 -0.160 0.000 0.989 246 R CA 0.631 56.617 56.100 -0.192 0.000 1.016 246 R CB -0.278 29.929 30.300 -0.155 0.000 0.918 246 R HN 0.204 nan 8.270 nan 0.000 0.473 247 V N 1.470 121.266 119.914 -0.197 0.000 2.521 247 V HA 0.029 4.147 4.120 -0.003 0.000 0.239 247 V C 2.004 178.035 176.094 -0.105 0.000 1.053 247 V CA 1.226 63.423 62.300 -0.172 0.000 1.073 247 V CB 0.169 31.818 31.823 -0.291 0.000 0.746 247 V HN 0.491 nan 8.190 nan 0.000 0.476 248 I N -2.579 117.914 120.570 -0.128 0.000 4.154 248 I HA 0.670 4.838 4.170 -0.003 0.000 0.334 248 I C 1.221 177.262 176.117 -0.127 0.000 1.371 248 I CA 0.573 61.835 61.300 -0.064 0.000 1.110 248 I CB 0.214 38.211 38.000 -0.006 0.000 1.085 248 I HN 0.309 nan 8.210 nan 0.000 0.398 249 G N 2.776 111.432 108.800 -0.240 0.000 2.611 249 G HA2 -0.358 3.600 3.960 -0.003 0.000 0.301 249 G HA3 -0.358 3.600 3.960 -0.003 0.000 0.301 249 G C -0.013 174.590 174.900 -0.495 0.000 1.233 249 G CA 0.862 45.727 45.100 -0.391 0.000 0.993 249 G HN 0.364 nan 8.290 nan 0.000 0.553 250 F N 2.950 122.872 119.950 -0.047 0.000 2.668 250 F HA 0.370 4.895 4.527 -0.003 0.000 0.297 250 F C 1.564 177.344 175.800 -0.032 0.000 1.124 250 F CA 0.122 58.098 58.000 -0.040 0.000 1.353 250 F CB 0.326 39.305 39.000 -0.035 0.000 0.992 250 F HN 0.109 nan 8.300 nan 0.000 0.524 251 K N 1.160 121.597 120.400 0.063 0.000 2.355 251 K HA 0.185 4.503 4.320 -0.003 0.000 0.270 251 K C 0.655 177.270 176.600 0.025 0.000 1.003 251 K CA -0.360 55.948 56.287 0.035 0.000 0.957 251 K CB 0.722 33.225 32.500 0.005 0.000 0.939 251 K HN 0.168 nan 8.250 nan 0.000 0.482 252 R N 0.439 120.945 120.500 0.011 0.000 2.734 252 R HA 0.044 4.382 4.340 -0.003 0.000 0.266 252 R C 0.697 176.988 176.300 -0.014 0.000 1.044 252 R CA -0.115 55.980 56.100 -0.009 0.000 1.128 252 R CB 0.268 30.550 30.300 -0.029 0.000 1.010 252 R HN 0.724 nan 8.270 nan 0.000 0.461 253 G N -0.429 108.356 108.800 -0.024 0.000 2.507 253 G HA2 0.083 4.042 3.960 -0.003 0.000 0.271 253 G HA3 0.083 4.042 3.960 -0.003 0.000 0.271 253 G C 1.075 175.965 174.900 -0.016 0.000 1.189 253 G CA -0.448 44.650 45.100 -0.003 0.000 0.859 253 G HN 0.691 nan 8.290 nan 0.000 0.542 254 T N -1.694 112.872 114.554 0.020 0.000 2.881 254 T HA -0.049 4.299 4.350 -0.003 0.000 0.270 254 T C 2.189 176.888 174.700 -0.003 0.000 1.068 254 T CA 1.380 63.486 62.100 0.011 0.000 1.131 254 T CB -0.147 68.750 68.868 0.049 0.000 0.871 254 T HN 0.605 nan 8.240 nan 0.000 0.479 255 G N 0.365 109.164 108.800 -0.003 0.000 2.848 255 G HA2 0.398 4.356 3.960 -0.003 0.000 0.208 255 G HA3 0.398 4.356 3.960 -0.003 0.000 0.208 255 G C 1.206 176.015 174.900 -0.152 0.000 1.152 255 G CA 0.041 45.119 45.100 -0.036 0.000 0.789 255 G HN 1.214 nan 8.290 nan 0.000 0.531 256 G N -0.655 108.055 108.800 -0.150 0.000 2.176 256 G HA2 -0.159 3.799 3.960 -0.003 0.000 0.232 256 G HA3 -0.159 3.799 3.960 -0.003 0.000 0.232 256 G C 0.573 175.315 174.900 -0.264 0.000 0.986 256 G CA 0.734 45.725 45.100 -0.181 0.000 0.643 256 G HN 1.435 nan 8.290 nan 0.000 0.522 257 S N -0.407 115.097 115.700 -0.327 0.000 2.730 257 S HA 0.706 5.174 4.470 -0.003 0.000 0.284 257 S C 1.647 176.128 174.600 -0.198 0.000 1.153 257 S CA 0.812 58.756 58.200 -0.426 0.000 0.995 257 S CB 1.629 64.364 63.200 -0.776 0.000 1.058 257 S HN 1.413 nan 8.310 nan 0.000 0.552 258 S N -0.035 115.582 115.700 -0.137 0.000 2.603 258 S HA 0.388 4.856 4.470 -0.003 0.000 0.229 258 S C 1.439 176.070 174.600 0.052 0.000 0.972 258 S CA 0.280 58.473 58.200 -0.013 0.000 0.935 258 S CB -1.600 61.617 63.200 0.029 0.000 0.769 258 S HN 2.022 nan 8.310 nan 0.000 0.536 259 G N 1.121 109.956 108.800 0.058 0.000 2.527 259 G HA2 -0.354 3.604 3.960 -0.003 0.000 0.262 259 G HA3 -0.354 3.604 3.960 -0.003 0.000 0.262 259 G C 0.636 175.604 174.900 0.113 0.000 1.153 259 G CA -0.017 45.129 45.100 0.076 0.000 0.954 259 G HN 0.704 nan 8.290 nan 0.000 0.552 260 V N 2.112 122.056 119.914 0.049 0.000 2.278 260 V HA -0.118 4.000 4.120 -0.003 0.000 0.251 260 V C 3.264 179.418 176.094 0.100 0.000 1.062 260 V CA 3.641 65.950 62.300 0.016 0.000 1.038 260 V CB -1.372 30.419 31.823 -0.054 0.000 0.646 260 V HN 1.577 nan 8.190 nan 0.000 0.447 261 G N -1.421 107.476 108.800 0.163 0.000 2.422 261 G HA2 -0.311 3.647 3.960 -0.003 0.000 0.218 261 G HA3 -0.311 3.647 3.960 -0.003 0.000 0.218 261 G C 1.524 176.519 174.900 0.159 0.000 1.146 261 G CA 0.954 46.140 45.100 0.143 0.000 0.769 261 G HN 0.510 nan 8.290 nan 0.000 0.547 262 F N 1.043 121.015 119.950 0.036 0.000 2.206 262 F HA 0.169 4.694 4.527 -0.003 0.000 0.298 262 F C 2.367 178.211 175.800 0.074 0.000 1.090 262 F CA 0.756 58.780 58.000 0.041 0.000 1.323 262 F CB -0.077 38.930 39.000 0.012 0.000 1.028 262 F HN 0.035 nan 8.300 nan 0.000 0.492 263 L N -0.276 121.001 121.223 0.088 0.000 2.056 263 L HA -0.211 4.127 4.340 -0.003 0.000 0.207 263 L C 2.416 179.279 176.870 -0.012 0.000 1.078 263 L CA 1.295 56.153 54.840 0.030 0.000 0.749 263 L CB -0.849 41.258 42.059 0.079 0.000 0.901 263 L HN 0.149 nan 8.230 nan 0.000 0.433 264 Q N -0.372 119.429 119.800 0.001 0.000 2.226 264 Q HA -0.245 4.093 4.340 -0.003 0.000 0.204 264 Q C 2.230 178.219 176.000 -0.018 0.000 0.975 264 Q CA 1.262 57.069 55.803 0.007 0.000 0.866 264 Q CB -0.052 28.703 28.738 0.030 0.000 0.915 264 Q HN 0.568 nan 8.270 nan 0.000 0.440 265 Q N -0.314 119.448 119.800 -0.063 0.000 2.119 265 Q HA -0.122 4.216 4.340 -0.003 0.000 0.201 265 Q C 2.079 178.015 176.000 -0.107 0.000 0.972 265 Q CA 1.188 56.936 55.803 -0.091 0.000 0.847 265 Q CB -0.107 28.550 28.738 -0.135 0.000 0.903 265 Q HN 0.381 nan 8.270 nan 0.000 0.433 266 A N 0.746 123.493 122.820 -0.121 0.000 1.969 266 A HA -0.119 4.199 4.320 -0.003 0.000 0.218 266 A C 1.979 179.541 177.584 -0.037 0.000 1.169 266 A CA 0.840 52.837 52.037 -0.066 0.000 0.635 266 A CB -0.529 18.483 19.000 0.018 0.000 0.810 266 A HN 0.296 nan 8.150 nan 0.000 0.445 267 L N -0.908 120.315 121.223 -0.001 0.000 2.353 267 L HA -0.160 4.178 4.340 -0.003 0.000 0.220 267 L C 2.756 179.593 176.870 -0.054 0.000 1.133 267 L CA 0.748 55.595 54.840 0.013 0.000 0.798 267 L CB -0.231 41.866 42.059 0.064 0.000 0.922 267 L HN 0.455 nan 8.230 nan 0.000 0.445 268 A N -0.642 122.136 122.820 -0.071 0.000 2.123 268 A HA 0.142 4.460 4.320 -0.003 0.000 0.214 268 A C 1.115 178.614 177.584 -0.141 0.000 1.152 268 A CA 0.026 52.008 52.037 -0.092 0.000 0.728 268 A CB -0.170 18.791 19.000 -0.065 0.000 0.814 268 A HN 0.226 nan 8.150 nan 0.000 0.464 269 L N -0.084 121.034 121.223 -0.175 0.000 2.452 269 L HA 0.327 4.665 4.340 -0.003 0.000 0.267 269 L C 0.583 177.227 176.870 -0.376 0.000 1.188 269 L CA -0.078 54.611 54.840 -0.252 0.000 0.821 269 L CB 0.979 42.867 42.059 -0.284 0.000 1.102 269 L HN 0.166 nan 8.230 nan 0.000 0.470 270 T N -0.265 114.053 114.554 -0.393 0.000 2.893 270 T HA 0.448 4.796 4.350 -0.003 0.000 0.291 270 T C 0.471 174.854 174.700 -0.529 0.000 1.028 270 T CA -0.411 61.408 62.100 -0.468 0.000 0.995 270 T CB 0.876 69.566 68.868 -0.297 0.000 1.051 270 T HN 0.310 nan 8.240 nan 0.000 0.470 271 F N 2.127 121.749 119.950 -0.545 0.000 2.220 271 F HA 0.392 4.917 4.527 -0.003 0.000 0.290 271 F C 0.654 175.977 175.800 -0.795 0.000 1.080 271 F CA 0.122 57.617 58.000 -0.842 0.000 1.318 271 F CB 0.123 38.153 39.000 -1.617 0.000 1.063 271 F HN 0.479 nan 8.300 nan 0.000 0.498 272 F N -0.099 119.771 119.950 -0.133 0.000 2.471 272 F HA 0.428 4.954 4.527 -0.003 0.000 0.318 272 F C -2.018 173.685 175.800 -0.162 0.000 1.308 272 F CA -3.547 54.082 58.000 -0.619 0.000 1.162 272 F CB -0.492 38.110 39.000 -0.664 0.000 1.383 272 F HN -0.204 nan 8.300 nan 0.000 0.552 273 P HA -0.207 nan 4.420 nan 0.000 0.216 273 P C 1.224 178.657 177.300 0.221 0.000 1.157 273 P CA 1.773 64.986 63.100 0.189 0.000 0.880 273 P CB 0.394 32.231 31.700 0.229 0.000 0.791 274 E N -0.941 119.402 120.200 0.239 0.000 2.204 274 E HA -0.072 4.276 4.350 -0.003 0.000 0.194 274 E C 2.022 178.598 176.600 -0.039 0.000 0.989 274 E CA 0.632 57.148 56.400 0.194 0.000 0.824 274 E CB -0.905 29.024 29.700 0.381 0.000 0.756 274 E HN 0.220 nan 8.360 nan 0.000 0.477 275 L N -0.642 120.472 121.223 -0.183 0.000 2.083 275 L HA -0.126 4.212 4.340 -0.003 0.000 0.209 275 L C 1.776 178.462 176.870 -0.307 0.000 1.083 275 L CA 1.070 55.691 54.840 -0.366 0.000 0.752 275 L CB -0.288 41.529 42.059 -0.404 0.000 0.899 275 L HN 0.159 nan 8.230 nan 0.000 0.433 276 F N -0.088 119.823 119.950 -0.065 0.000 2.270 276 F HA -0.113 4.413 4.527 -0.002 0.000 0.295 276 F C 2.261 178.038 175.800 -0.040 0.000 1.087 276 F CA 0.741 58.712 58.000 -0.048 0.000 1.365 276 F CB -0.334 38.648 39.000 -0.030 0.000 1.056 276 F HN 0.046 nan 8.300 nan 0.000 0.506 277 D N -0.084 120.411 120.400 0.159 0.000 2.149 277 D HA -0.163 4.475 4.640 -0.003 0.000 0.198 277 D C 2.430 178.766 176.300 0.061 0.000 0.990 277 D CA 1.005 55.069 54.000 0.108 0.000 0.839 277 D CB -0.656 40.218 40.800 0.125 0.000 0.948 277 D HN 0.149 nan 8.370 nan 0.000 0.460 278 V N 0.512 120.441 119.914 0.025 0.000 2.913 278 V HA -0.179 3.939 4.120 -0.003 0.000 0.260 278 V C 2.017 178.073 176.094 -0.065 0.000 1.098 278 V CA 1.198 63.503 62.300 0.008 0.000 1.121 278 V CB -0.207 31.636 31.823 0.035 0.000 0.714 278 V HN -0.026 nan 8.190 nan 0.000 0.487 279 R N 0.825 121.270 120.500 -0.092 0.000 2.127 279 R HA -0.124 4.214 4.340 -0.003 0.000 0.238 279 R C 2.363 178.645 176.300 -0.031 0.000 1.134 279 R CA 1.905 57.950 56.100 -0.092 0.000 0.975 279 R CB -1.041 29.227 30.300 -0.053 0.000 0.865 279 R HN 0.771 nan 8.270 nan 0.000 0.447 280 T N -3.185 111.370 114.554 0.002 0.000 3.055 280 T HA -0.008 4.340 4.350 -0.003 0.000 0.265 280 T C 1.482 176.193 174.700 0.018 0.000 1.111 280 T CA 1.031 63.141 62.100 0.016 0.000 1.118 280 T CB -0.033 68.852 68.868 0.028 0.000 0.909 280 T HN 0.241 nan 8.240 nan 0.000 0.501 281 S N -0.597 115.115 115.700 0.019 0.000 2.604 281 S HA 0.377 4.846 4.470 -0.003 0.000 0.235 281 S C 0.650 175.267 174.600 0.028 0.000 1.043 281 S CA -0.394 57.824 58.200 0.030 0.000 0.997 281 S CB -0.208 63.019 63.200 0.045 0.000 0.956 281 S HN 0.293 nan 8.310 nan 0.000 0.535 282 V N 0.000 119.918 119.914 0.007 0.000 2.409 282 V HA 0.000 4.118 4.120 -0.003 0.000 0.244 282 V CA 0.000 62.307 62.300 0.012 0.000 1.235 282 V CB 0.000 31.783 31.823 -0.066 0.000 1.184 282 V HN 0.000 nan 8.190 nan 0.000 0.556