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 2nw9_1_B DATA FIRST_RESID 17 DATA SEQUENCE DLEGRLTYGG YLRLDQLLSA QQPLSEPAHH DEMLFIIQHQ TSELWLKLLA DATA SEQUENCE HELRAAIVHL QRDEVWQCRK VLARSKQVLR QLTEQWSVLE TLTPSEYMGF DATA SEQUENCE RDVLGPSSGF QSLQYRYIEF LLGNKNPQML QVFAYDPAGQ ARLREVLEAP DATA SEQUENCE SLYEEFLRYL ARFGHAIPQQ YQARDWTAAH VADDTLRPVF ERIYENTDRY DATA SEQUENCE WREYSLCEDL VDVETQFQLW RFRHMRTVMR VIGFXXXXXX SSGVGFLQQA DATA SEQUENCE LALTFFPELF DVRTSVGVDN RPPQG 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 17 D HA 0.000 nan 4.640 nan 0.000 0.175 17 D C 0.000 176.312 176.300 0.020 0.000 2.045 17 D CA 0.000 54.013 54.000 0.021 0.000 0.868 17 D CB 0.000 40.810 40.800 0.016 0.000 0.688 18 L N 2.317 123.553 121.223 0.022 0.000 2.360 18 L HA 0.331 4.670 4.340 -0.001 0.000 0.265 18 L C 0.598 177.476 176.870 0.013 0.000 1.066 18 L CA 0.588 55.438 54.840 0.017 0.000 0.929 18 L CB -0.102 41.970 42.059 0.021 0.000 1.306 18 L HN 0.499 nan 8.230 nan 0.000 0.434 19 E N 3.126 123.332 120.200 0.010 0.000 2.416 19 E HA -0.246 4.103 4.350 -0.001 0.000 0.249 19 E C 1.070 177.675 176.600 0.007 0.000 1.124 19 E CA 0.674 57.078 56.400 0.007 0.000 0.732 19 E CB -0.850 28.853 29.700 0.006 0.000 1.286 19 E HN 1.123 nan 8.360 nan 0.000 0.394 20 G N -0.224 108.582 108.800 0.009 0.000 2.245 20 G HA2 -0.360 3.599 3.960 -0.001 0.000 0.264 20 G HA3 -0.360 3.599 3.960 -0.001 0.000 0.264 20 G C 0.302 175.208 174.900 0.010 0.000 0.985 20 G CA 0.625 45.731 45.100 0.009 0.000 0.625 20 G HN 0.328 nan 8.290 nan 0.000 0.536 21 R N -0.051 120.455 120.500 0.011 0.000 2.441 21 R HA 0.469 4.808 4.340 -0.001 0.000 0.284 21 R C 0.459 176.771 176.300 0.019 0.000 1.070 21 R CA -0.841 55.266 56.100 0.011 0.000 1.047 21 R CB 1.287 31.592 30.300 0.008 0.000 1.016 21 R HN 0.305 nan 8.270 nan 0.000 0.477 22 L N 2.159 123.392 121.223 0.018 0.000 2.514 22 L HA -0.003 4.336 4.340 -0.001 0.000 0.280 22 L C 0.341 177.237 176.870 0.043 0.000 1.223 22 L CA 0.958 55.817 54.840 0.032 0.000 0.864 22 L CB 0.615 42.686 42.059 0.020 0.000 1.118 22 L HN 0.815 nan 8.230 nan 0.000 0.494 23 T N 1.143 115.739 114.554 0.071 0.000 2.942 23 T HA 0.256 4.605 4.350 -0.001 0.000 0.289 23 T C 0.758 175.554 174.700 0.160 0.000 1.044 23 T CA -0.129 62.032 62.100 0.101 0.000 1.023 23 T CB 0.554 69.477 68.868 0.092 0.000 1.123 23 T HN 0.594 nan 8.240 nan 0.000 0.512 24 Y N 1.882 122.210 120.300 0.046 0.000 2.081 24 Y HA -0.005 4.544 4.550 -0.001 0.000 0.280 24 Y C 2.498 178.448 175.900 0.084 0.000 1.163 24 Y CA 2.543 60.686 58.100 0.071 0.000 1.135 24 Y CB -0.945 37.538 38.460 0.038 0.000 0.970 24 Y HN 0.829 nan 8.280 nan 0.000 0.498 25 G N -0.860 108.093 108.800 0.254 0.000 2.422 25 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.218 25 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.218 25 G C 1.816 176.730 174.900 0.024 0.000 1.146 25 G CA 0.739 45.908 45.100 0.115 0.000 0.769 25 G HN 0.640 nan 8.290 nan 0.000 0.547 26 G N -0.192 108.640 108.800 0.054 0.000 2.404 26 G HA2 -0.215 3.744 3.960 -0.001 0.000 0.215 26 G HA3 -0.215 3.744 3.960 -0.001 0.000 0.215 26 G C 1.629 176.542 174.900 0.021 0.000 1.174 26 G CA 1.040 46.159 45.100 0.032 0.000 0.780 26 G HN 0.393 nan 8.290 nan 0.000 0.537 27 Y N 1.262 121.515 120.300 -0.078 0.000 2.145 27 Y HA 0.009 4.559 4.550 -0.000 0.000 0.286 27 Y C 2.286 178.099 175.900 -0.145 0.000 1.145 27 Y CA 1.290 59.328 58.100 -0.104 0.000 1.148 27 Y CB -0.226 38.167 38.460 -0.111 0.000 0.981 27 Y HN 0.086 nan 8.280 nan 0.000 0.507 28 L N 0.433 121.475 121.223 -0.302 0.000 2.599 28 L HA 0.020 4.359 4.340 -0.001 0.000 0.230 28 L C 0.410 177.117 176.870 -0.271 0.000 1.141 28 L CA 0.282 54.883 54.840 -0.398 0.000 0.877 28 L CB -0.264 41.554 42.059 -0.401 0.000 1.009 28 L HN 0.083 nan 8.230 nan 0.000 0.447 29 R N 0.201 120.585 120.500 -0.192 0.000 3.333 29 R HA -0.193 4.146 4.340 -0.001 0.000 0.256 29 R C 0.973 177.211 176.300 -0.103 0.000 1.010 29 R CA 0.363 56.385 56.100 -0.131 0.000 0.680 29 R CB -2.344 27.868 30.300 -0.148 0.000 1.102 29 R HN 0.432 nan 8.270 nan 0.000 0.440 30 L N -0.617 120.558 121.223 -0.080 0.000 2.141 30 L HA -0.168 4.171 4.340 -0.001 0.000 0.209 30 L C 1.845 178.697 176.870 -0.030 0.000 1.094 30 L CA 1.406 56.217 54.840 -0.049 0.000 0.763 30 L CB -0.251 41.807 42.059 -0.002 0.000 0.908 30 L HN 0.133 nan 8.230 nan 0.000 0.437 31 D N -0.123 120.264 120.400 -0.023 0.000 2.149 31 D HA -0.248 4.392 4.640 -0.001 0.000 0.198 31 D C 2.123 178.408 176.300 -0.026 0.000 0.990 31 D CA 1.295 55.285 54.000 -0.017 0.000 0.839 31 D CB 0.021 40.813 40.800 -0.012 0.000 0.948 31 D HN 0.440 nan 8.370 nan 0.000 0.460 32 Q N -0.087 119.689 119.800 -0.039 0.000 2.062 32 Q HA -0.084 4.255 4.340 -0.001 0.000 0.196 32 Q C 2.305 178.276 176.000 -0.049 0.000 0.967 32 Q CA 0.462 56.239 55.803 -0.044 0.000 0.832 32 Q CB -0.082 28.624 28.738 -0.054 0.000 0.899 32 Q HN 0.154 nan 8.270 nan 0.000 0.442 33 L N 0.585 121.770 121.223 -0.063 0.000 2.046 33 L HA -0.096 4.243 4.340 -0.001 0.000 0.208 33 L C 1.784 178.623 176.870 -0.051 0.000 1.077 33 L CA 1.463 56.262 54.840 -0.069 0.000 0.747 33 L CB -0.094 41.910 42.059 -0.093 0.000 0.896 33 L HN 0.279 nan 8.230 nan 0.000 0.432 34 L N -0.767 120.433 121.223 -0.038 0.000 2.627 34 L HA 0.080 4.419 4.340 -0.001 0.000 0.233 34 L C 1.371 178.229 176.870 -0.020 0.000 1.144 34 L CA 0.615 55.440 54.840 -0.025 0.000 0.892 34 L CB -0.561 41.491 42.059 -0.012 0.000 1.039 34 L HN 0.409 nan 8.230 nan 0.000 0.442 35 S N -1.964 113.723 115.700 -0.022 0.000 2.629 35 S HA 0.264 4.733 4.470 -0.001 0.000 0.236 35 S C 1.311 175.901 174.600 -0.017 0.000 1.010 35 S CA 0.148 58.338 58.200 -0.017 0.000 0.981 35 S CB 0.695 63.886 63.200 -0.015 0.000 0.919 35 S HN 0.202 nan 8.310 nan 0.000 0.514 36 A N 0.545 123.352 122.820 -0.022 0.000 2.307 36 A HA 0.398 4.717 4.320 -0.001 0.000 0.218 36 A C 0.390 177.965 177.584 -0.016 0.000 1.228 36 A CA -0.129 51.896 52.037 -0.020 0.000 0.857 36 A CB -0.085 18.898 19.000 -0.029 0.000 0.897 36 A HN 0.442 nan 8.150 nan 0.000 0.495 37 Q N 0.820 120.611 119.800 -0.015 0.000 2.466 37 Q HA 0.433 4.772 4.340 -0.001 0.000 0.242 37 Q C -1.007 174.987 176.000 -0.010 0.000 1.046 37 Q CA 0.364 56.160 55.803 -0.012 0.000 0.841 37 Q CB 0.944 29.672 28.738 -0.017 0.000 1.193 37 Q HN 0.498 nan 8.270 nan 0.000 0.508 38 Q N 2.714 122.511 119.800 -0.004 0.000 2.798 38 Q HA 0.357 4.696 4.340 -0.001 0.000 0.250 38 Q C -2.273 173.726 176.000 -0.001 0.000 1.006 38 Q CA -1.883 53.919 55.803 -0.003 0.000 0.759 38 Q CB 0.972 29.710 28.738 -0.000 0.000 1.201 38 Q HN 0.348 nan 8.270 nan 0.000 0.486 39 P HA -0.052 nan 4.420 nan 0.000 0.266 39 P C 0.057 177.354 177.300 -0.006 0.000 1.193 39 P CA 0.252 63.340 63.100 -0.020 0.000 0.770 39 P CB 0.886 32.559 31.700 -0.045 0.000 0.836 40 L N 0.389 121.613 121.223 0.002 0.000 2.463 40 L HA 0.033 4.372 4.340 -0.001 0.000 0.219 40 L C 1.015 177.894 176.870 0.015 0.000 1.088 40 L CA 0.217 55.063 54.840 0.010 0.000 0.849 40 L CB -0.341 41.727 42.059 0.015 0.000 1.012 40 L HN 0.416 nan 8.230 nan 0.000 0.468 41 S N 0.477 116.190 115.700 0.023 0.000 2.560 41 S HA 0.156 4.625 4.470 -0.001 0.000 0.284 41 S C 0.014 174.637 174.600 0.038 0.000 1.327 41 S CA -0.248 57.981 58.200 0.048 0.000 1.055 41 S CB 1.445 64.703 63.200 0.097 0.000 0.868 41 S HN 0.152 nan 8.310 nan 0.000 0.506 42 E N 2.060 122.283 120.200 0.039 0.000 2.367 42 E HA 0.367 4.717 4.350 -0.001 0.000 0.292 42 E C -2.798 173.819 176.600 0.028 0.000 0.900 42 E CA -1.574 54.843 56.400 0.028 0.000 0.807 42 E CB 1.290 30.999 29.700 0.016 0.000 1.337 42 E HN 0.674 nan 8.360 nan 0.000 0.394 43 P HA 0.221 nan 4.420 nan 0.000 0.265 43 P C -0.801 176.523 177.300 0.041 0.000 1.187 43 P CA -0.193 62.923 63.100 0.026 0.000 0.766 43 P CB 0.493 32.204 31.700 0.018 0.000 0.820 44 A N 2.141 124.979 122.820 0.029 0.000 2.540 44 A HA 0.028 4.347 4.320 -0.001 0.000 0.239 44 A C 0.089 177.705 177.584 0.053 0.000 1.061 44 A CA 0.198 52.256 52.037 0.035 0.000 0.758 44 A CB -0.499 18.509 19.000 0.012 0.000 0.991 44 A HN 0.753 nan 8.150 nan 0.000 0.502 45 H N 0.274 119.335 119.070 -0.016 0.000 2.489 45 H HA 0.339 4.894 4.556 -0.001 0.000 0.322 45 H C 1.072 176.382 175.328 -0.029 0.000 1.091 45 H CA 0.050 56.106 56.048 0.015 0.000 1.291 45 H CB 0.715 30.510 29.762 0.055 0.000 1.436 45 H HN 0.907 nan 8.280 nan 0.000 0.480 46 H N 2.846 121.805 119.070 -0.186 0.000 2.390 46 H HA -0.150 4.405 4.556 -0.001 0.000 0.298 46 H C 0.779 176.145 175.328 0.063 0.000 1.106 46 H CA 2.406 58.422 56.048 -0.053 0.000 1.297 46 H CB 0.351 30.061 29.762 -0.087 0.000 1.375 46 H HN 0.734 nan 8.280 nan 0.000 0.509 47 D N -0.316 120.210 120.400 0.209 0.000 2.340 47 D HA -0.075 4.564 4.640 -0.001 0.000 0.220 47 D C 1.624 177.719 176.300 -0.342 0.000 1.039 47 D CA 0.346 54.385 54.000 0.064 0.000 0.866 47 D CB 0.038 41.103 40.800 0.443 0.000 0.913 47 D HN 0.657 nan 8.370 nan 0.000 0.523 48 E N 0.390 120.193 120.200 -0.661 0.000 2.152 48 E HA -0.152 4.197 4.350 -0.001 0.000 0.192 48 E C 1.927 178.350 176.600 -0.294 0.000 0.983 48 E CA 0.383 56.222 56.400 -0.934 0.000 0.818 48 E CB 0.128 29.377 29.700 -0.751 0.000 0.758 48 E HN -0.033 nan 8.360 nan 0.000 0.467 49 M N 0.748 120.221 119.600 -0.211 0.000 2.108 49 M HA -0.135 4.344 4.480 -0.001 0.000 0.261 49 M C 2.011 178.284 176.300 -0.045 0.000 1.066 49 M CA 1.126 56.360 55.300 -0.110 0.000 1.107 49 M CB -0.416 32.104 32.600 -0.134 0.000 1.356 49 M HN 0.312 nan 8.290 nan 0.000 0.406 50 L N -0.334 120.864 121.223 -0.042 0.000 2.012 50 L HA -0.152 4.187 4.340 -0.001 0.000 0.210 50 L C 2.138 179.080 176.870 0.120 0.000 1.073 50 L CA 1.988 56.848 54.840 0.035 0.000 0.748 50 L CB -1.419 40.681 42.059 0.068 0.000 0.891 50 L HN 0.405 nan 8.230 nan 0.000 0.431 51 F N 0.131 120.110 119.950 0.048 0.000 2.091 51 F HA -0.280 4.246 4.527 -0.001 0.000 0.299 51 F C 2.195 178.126 175.800 0.219 0.000 1.103 51 F CA 2.239 60.358 58.000 0.198 0.000 1.228 51 F CB -0.268 38.902 39.000 0.284 0.000 0.984 51 F HN 0.135 nan 8.300 nan 0.000 0.477 52 I N -0.379 120.301 120.570 0.184 0.000 2.163 52 I HA -0.306 3.863 4.170 -0.001 0.000 0.240 52 I C 2.291 178.422 176.117 0.024 0.000 1.081 52 I CA 0.761 62.104 61.300 0.071 0.000 1.353 52 I CB -0.495 37.540 38.000 0.059 0.000 1.054 52 I HN 0.088 nan 8.210 nan 0.000 0.407 53 I N 0.606 121.181 120.570 0.007 0.000 2.286 53 I HA -0.292 3.877 4.170 -0.001 0.000 0.248 53 I C 2.583 178.671 176.117 -0.048 0.000 1.115 53 I CA 1.572 62.858 61.300 -0.022 0.000 1.392 53 I CB -1.245 36.740 38.000 -0.025 0.000 1.065 53 I HN 0.344 nan 8.210 nan 0.000 0.418 54 Q N 0.658 120.418 119.800 -0.067 0.000 2.096 54 Q HA -0.233 4.106 4.340 -0.001 0.000 0.204 54 Q C 2.226 178.086 176.000 -0.234 0.000 0.982 54 Q CA 1.953 57.653 55.803 -0.172 0.000 0.850 54 Q CB -0.242 28.363 28.738 -0.222 0.000 0.901 54 Q HN 0.557 nan 8.270 nan 0.000 0.422 55 H N -0.733 118.199 119.070 -0.229 0.000 2.363 55 H HA 0.003 4.558 4.556 -0.001 0.000 0.301 55 H C 2.023 177.281 175.328 -0.118 0.000 1.074 55 H CA 1.698 57.632 56.048 -0.191 0.000 1.354 55 H CB 0.158 29.791 29.762 -0.215 0.000 1.397 55 H HN 0.372 nan 8.280 nan 0.000 0.516 56 Q N -0.310 119.503 119.800 0.023 0.000 2.079 56 Q HA -0.133 4.206 4.340 -0.001 0.000 0.200 56 Q C 2.385 178.338 176.000 -0.078 0.000 0.974 56 Q CA 1.891 57.678 55.803 -0.026 0.000 0.840 56 Q CB -0.108 28.607 28.738 -0.039 0.000 0.898 56 Q HN 0.629 nan 8.270 nan 0.000 0.430 57 T N -1.331 113.167 114.554 -0.093 0.000 2.746 57 T HA -0.121 4.228 4.350 -0.001 0.000 0.267 57 T C 2.129 176.782 174.700 -0.079 0.000 1.039 57 T CA 1.543 63.557 62.100 -0.143 0.000 1.142 57 T CB -0.356 68.465 68.868 -0.080 0.000 0.866 57 T HN 0.035 nan 8.240 nan 0.000 0.444 58 S N 1.224 116.915 115.700 -0.015 0.000 2.368 58 S HA -0.087 4.382 4.470 -0.001 0.000 0.225 58 S C 2.170 176.802 174.600 0.053 0.000 1.030 58 S CA 1.005 59.236 58.200 0.053 0.000 0.999 58 S CB -0.362 62.802 63.200 -0.060 0.000 0.844 58 S HN 0.502 nan 8.310 nan 0.000 0.459 59 E N 1.184 121.389 120.200 0.008 0.000 2.110 59 E HA -0.063 4.286 4.350 -0.001 0.000 0.193 59 E C 2.082 178.665 176.600 -0.028 0.000 0.988 59 E CA 0.668 57.074 56.400 0.011 0.000 0.804 59 E CB -0.356 29.350 29.700 0.009 0.000 0.745 59 E HN 0.475 nan 8.360 nan 0.000 0.458 60 L N -1.094 120.066 121.223 -0.105 0.000 2.027 60 L HA -0.135 4.204 4.340 -0.001 0.000 0.206 60 L C 2.455 179.249 176.870 -0.126 0.000 1.074 60 L CA 1.205 55.928 54.840 -0.194 0.000 0.745 60 L CB -0.515 41.326 42.059 -0.362 0.000 0.898 60 L HN 0.218 nan 8.230 nan 0.000 0.433 61 W N 0.100 121.361 121.300 -0.065 0.000 2.363 61 W HA -0.180 4.479 4.660 -0.002 0.000 0.296 61 W C 2.416 178.900 176.519 -0.059 0.000 1.212 61 W CA 0.219 57.526 57.345 -0.062 0.000 1.260 61 W CB -0.161 29.256 29.460 -0.071 0.000 1.131 61 W HN 0.061 nan 8.180 nan 0.000 0.530 62 L N 0.389 121.716 121.223 0.173 0.000 2.093 62 L HA -0.212 4.127 4.340 -0.001 0.000 0.208 62 L C 2.472 179.379 176.870 0.061 0.000 1.085 62 L CA 1.322 56.213 54.840 0.085 0.000 0.755 62 L CB -0.751 41.347 42.059 0.064 0.000 0.904 62 L HN -0.021 nan 8.230 nan 0.000 0.435 63 K N 0.433 120.849 120.400 0.027 0.000 2.057 63 K HA -0.228 4.091 4.320 -0.001 0.000 0.207 63 K C 2.152 178.766 176.600 0.024 0.000 1.049 63 K CA 1.303 57.579 56.287 -0.019 0.000 0.931 63 K CB -0.079 32.377 32.500 -0.073 0.000 0.714 63 K HN 0.080 nan 8.250 nan 0.000 0.440 64 L N 1.228 122.488 121.223 0.062 0.000 2.056 64 L HA -0.096 4.243 4.340 -0.001 0.000 0.207 64 L C 2.053 179.022 176.870 0.166 0.000 1.078 64 L CA 1.298 56.208 54.840 0.116 0.000 0.749 64 L CB -0.628 41.544 42.059 0.188 0.000 0.901 64 L HN 0.273 nan 8.230 nan 0.000 0.433 65 L N 0.004 121.314 121.223 0.144 0.000 2.042 65 L HA -0.122 4.217 4.340 -0.001 0.000 0.210 65 L C 2.498 179.427 176.870 0.098 0.000 1.076 65 L CA 2.110 57.011 54.840 0.103 0.000 0.749 65 L CB -1.113 40.986 42.059 0.066 0.000 0.893 65 L HN 0.306 nan 8.230 nan 0.000 0.432 66 A N -1.489 121.397 122.820 0.110 0.000 1.902 66 A HA -0.299 4.020 4.320 -0.001 0.000 0.217 66 A C 2.271 179.934 177.584 0.132 0.000 1.181 66 A CA 1.734 53.860 52.037 0.149 0.000 0.623 66 A CB -1.049 18.027 19.000 0.128 0.000 0.818 66 A HN 0.720 nan 8.150 nan 0.000 0.443 67 H N -0.089 118.991 119.070 0.016 0.000 2.319 67 H HA -0.114 4.441 4.556 -0.001 0.000 0.299 67 H C 1.939 177.273 175.328 0.009 0.000 1.092 67 H CA 2.075 58.123 56.048 0.000 0.000 1.302 67 H CB 0.111 29.867 29.762 -0.010 0.000 1.373 67 H HN 0.415 nan 8.280 nan 0.000 0.497 68 E N 0.330 120.567 120.200 0.063 0.000 2.072 68 E HA -0.091 4.258 4.350 -0.001 0.000 0.190 68 E C 2.626 179.204 176.600 -0.036 0.000 0.982 68 E CA 0.722 57.121 56.400 -0.001 0.000 0.803 68 E CB -0.247 29.493 29.700 0.065 0.000 0.755 68 E HN 0.525 nan 8.360 nan 0.000 0.453 69 L N 0.564 121.782 121.223 -0.009 0.000 2.083 69 L HA -0.137 4.202 4.340 -0.001 0.000 0.209 69 L C 2.659 179.496 176.870 -0.055 0.000 1.083 69 L CA 1.032 55.854 54.840 -0.030 0.000 0.752 69 L CB -0.320 41.728 42.059 -0.018 0.000 0.899 69 L HN 0.045 nan 8.230 nan 0.000 0.433 70 R N -0.115 120.357 120.500 -0.046 0.000 2.096 70 R HA -0.124 4.216 4.340 -0.001 0.000 0.235 70 R C 2.409 178.620 176.300 -0.147 0.000 1.127 70 R CA 1.304 57.361 56.100 -0.071 0.000 0.968 70 R CB -0.413 29.865 30.300 -0.037 0.000 0.861 70 R HN 0.345 nan 8.270 nan 0.000 0.440 71 A N 1.192 123.897 122.820 -0.191 0.000 1.930 71 A HA -0.072 4.247 4.320 -0.001 0.000 0.217 71 A C 2.346 179.802 177.584 -0.213 0.000 1.175 71 A CA 1.545 53.427 52.037 -0.258 0.000 0.627 71 A CB -0.458 18.407 19.000 -0.225 0.000 0.815 71 A HN 0.383 nan 8.150 nan 0.000 0.443 72 A N -0.032 122.737 122.820 -0.086 0.000 1.933 72 A HA -0.069 4.250 4.320 -0.001 0.000 0.218 72 A C 2.106 179.639 177.584 -0.085 0.000 1.175 72 A CA 1.461 53.476 52.037 -0.036 0.000 0.628 72 A CB -0.555 18.408 19.000 -0.063 0.000 0.814 72 A HN 0.494 nan 8.150 nan 0.000 0.444 73 I N -0.499 120.004 120.570 -0.113 0.000 2.179 73 I HA -0.218 3.951 4.170 -0.001 0.000 0.242 73 I C 2.355 178.392 176.117 -0.133 0.000 1.088 73 I CA 1.165 62.397 61.300 -0.113 0.000 1.357 73 I CB -0.293 37.640 38.000 -0.112 0.000 1.051 73 I HN 0.157 nan 8.210 nan 0.000 0.409 74 V N 0.445 120.242 119.914 -0.195 0.000 2.332 74 V HA -0.320 3.800 4.120 -0.001 0.000 0.248 74 V C 2.490 178.443 176.094 -0.234 0.000 1.055 74 V CA 1.860 64.018 62.300 -0.236 0.000 1.038 74 V CB -0.988 30.640 31.823 -0.325 0.000 0.651 74 V HN 0.433 nan 8.190 nan 0.000 0.450 75 H N -0.465 118.516 119.070 -0.147 0.000 2.353 75 H HA -0.052 4.503 4.556 -0.001 0.000 0.300 75 H C 2.331 177.558 175.328 -0.168 0.000 1.090 75 H CA 1.575 57.515 56.048 -0.180 0.000 1.327 75 H CB -0.287 29.331 29.762 -0.241 0.000 1.383 75 H HN 0.335 nan 8.280 nan 0.000 0.508 76 L N 0.587 121.779 121.223 -0.052 0.000 2.083 76 L HA -0.200 4.140 4.340 -0.001 0.000 0.209 76 L C 2.462 179.332 176.870 -0.000 0.000 1.083 76 L CA 1.129 55.913 54.840 -0.094 0.000 0.752 76 L CB -0.339 41.674 42.059 -0.077 0.000 0.899 76 L HN 0.252 nan 8.230 nan 0.000 0.433 77 Q N -0.262 119.528 119.800 -0.017 0.000 2.364 77 Q HA -0.136 4.203 4.340 -0.001 0.000 0.207 77 Q C 1.520 177.539 176.000 0.031 0.000 0.970 77 Q CA 0.903 56.707 55.803 0.002 0.000 0.888 77 Q CB 0.062 28.772 28.738 -0.046 0.000 0.951 77 Q HN 0.473 nan 8.270 nan 0.000 0.469 78 R N 0.240 120.756 120.500 0.027 0.000 2.468 78 R HA 0.044 4.383 4.340 -0.001 0.000 0.280 78 R C -0.600 175.757 176.300 0.096 0.000 0.963 78 R CA -0.019 56.111 56.100 0.049 0.000 1.083 78 R CB 0.610 30.922 30.300 0.020 0.000 1.200 78 R HN 0.073 nan 8.270 nan 0.000 0.541 79 D N 1.300 121.782 120.400 0.136 0.000 2.911 79 D HA -0.173 4.467 4.640 -0.001 0.000 0.227 79 D C -0.839 175.475 176.300 0.023 0.000 1.164 79 D CA 1.187 55.308 54.000 0.200 0.000 0.782 79 D CB -1.075 39.964 40.800 0.399 0.000 1.094 79 D HN 0.458 nan 8.370 nan 0.000 0.425 80 E N 0.201 120.362 120.200 -0.065 0.000 1.924 80 E HA 0.246 4.595 4.350 -0.001 0.000 0.261 80 E C 1.472 177.888 176.600 -0.307 0.000 1.088 80 E CA -0.419 55.876 56.400 -0.176 0.000 0.909 80 E CB 0.966 30.563 29.700 -0.173 0.000 1.112 80 E HN -0.030 nan 8.360 nan 0.000 0.425 81 V N 3.338 123.112 119.914 -0.233 0.000 2.261 81 V HA -0.239 3.880 4.120 -0.001 0.000 0.246 81 V C 2.094 178.101 176.094 -0.146 0.000 1.047 81 V CA 1.771 63.940 62.300 -0.218 0.000 1.015 81 V CB -0.656 31.073 31.823 -0.156 0.000 0.642 81 V HN 0.834 nan 8.190 nan 0.000 0.446 82 W N 0.876 122.117 121.300 -0.098 0.000 2.363 82 W HA -0.200 4.459 4.660 -0.002 0.000 0.296 82 W C 1.900 178.320 176.519 -0.165 0.000 1.212 82 W CA 1.224 58.521 57.345 -0.081 0.000 1.260 82 W CB -0.996 28.450 29.460 -0.024 0.000 1.131 82 W HN 0.261 nan 8.180 nan 0.000 0.530 83 Q N 0.874 119.948 119.800 -1.210 0.000 2.079 83 Q HA -0.143 4.196 4.340 -0.001 0.000 0.200 83 Q C 2.636 178.123 176.000 -0.854 0.000 0.974 83 Q CA 2.705 57.660 55.803 -1.413 0.000 0.840 83 Q CB -1.101 26.467 28.738 -1.950 0.000 0.898 83 Q HN 0.364 nan 8.270 nan 0.000 0.430 84 C N 0.697 119.638 119.300 -0.599 0.000 2.432 84 C HA -0.122 4.337 4.460 -0.001 0.000 0.277 84 C C 2.450 177.318 174.990 -0.203 0.000 1.249 84 C CA 0.813 59.662 59.018 -0.281 0.000 1.725 84 C CB -0.635 26.967 27.740 -0.230 0.000 2.028 84 C HN 0.458 nan 8.230 nan 0.000 0.477 85 R N 0.476 120.871 120.500 -0.174 0.000 2.105 85 R HA -0.153 4.186 4.340 -0.001 0.000 0.239 85 R C 2.426 178.693 176.300 -0.055 0.000 1.135 85 R CA 1.641 57.684 56.100 -0.095 0.000 0.967 85 R CB -0.500 29.785 30.300 -0.025 0.000 0.861 85 R HN 0.613 nan 8.270 nan 0.000 0.442 86 K N 0.844 121.217 120.400 -0.045 0.000 2.057 86 K HA -0.098 4.221 4.320 -0.001 0.000 0.206 86 K C 1.966 178.553 176.600 -0.022 0.000 1.050 86 K CA 1.145 57.435 56.287 0.004 0.000 0.935 86 K CB 0.117 32.651 32.500 0.056 0.000 0.715 86 K HN -0.022 nan 8.250 nan 0.000 0.439 87 V N 1.670 121.547 119.914 -0.062 0.000 2.427 87 V HA -0.217 3.902 4.120 -0.001 0.000 0.248 87 V C 2.219 178.298 176.094 -0.024 0.000 1.051 87 V CA 1.404 63.692 62.300 -0.021 0.000 1.048 87 V CB -0.297 31.532 31.823 0.010 0.000 0.666 87 V HN 0.325 nan 8.190 nan 0.000 0.456 88 L N -0.009 121.182 121.223 -0.053 0.000 2.141 88 L HA -0.104 4.235 4.340 -0.001 0.000 0.209 88 L C 2.702 179.551 176.870 -0.036 0.000 1.094 88 L CA 1.285 56.091 54.840 -0.057 0.000 0.763 88 L CB -0.747 41.252 42.059 -0.100 0.000 0.908 88 L HN 0.363 nan 8.230 nan 0.000 0.437 89 A N 0.307 123.110 122.820 -0.028 0.000 1.902 89 A HA -0.243 4.076 4.320 -0.001 0.000 0.217 89 A C 2.442 180.022 177.584 -0.008 0.000 1.181 89 A CA 1.741 53.769 52.037 -0.014 0.000 0.623 89 A CB -0.529 18.470 19.000 -0.001 0.000 0.818 89 A HN 0.348 nan 8.150 nan 0.000 0.443 90 R N -0.235 120.266 120.500 0.003 0.000 2.075 90 R HA -0.089 4.250 4.340 -0.001 0.000 0.232 90 R C 2.245 178.543 176.300 -0.003 0.000 1.126 90 R CA 1.697 57.804 56.100 0.011 0.000 0.963 90 R CB -0.302 30.021 30.300 0.039 0.000 0.858 90 R HN 0.466 nan 8.270 nan 0.000 0.435 91 S N 0.784 116.484 115.700 -0.002 0.000 2.370 91 S HA -0.133 4.336 4.470 -0.001 0.000 0.226 91 S C 1.630 176.218 174.600 -0.020 0.000 1.033 91 S CA 1.571 59.768 58.200 -0.005 0.000 1.011 91 S CB -0.091 63.107 63.200 -0.004 0.000 0.852 91 S HN 0.404 nan 8.310 nan 0.000 0.457 92 K N 0.796 121.186 120.400 -0.016 0.000 2.057 92 K HA -0.056 4.263 4.320 -0.001 0.000 0.207 92 K C 2.382 178.955 176.600 -0.045 0.000 1.049 92 K CA 0.956 57.236 56.287 -0.012 0.000 0.931 92 K CB -0.123 32.374 32.500 -0.004 0.000 0.714 92 K HN 0.220 nan 8.250 nan 0.000 0.440 93 Q N 0.494 120.256 119.800 -0.063 0.000 2.119 93 Q HA -0.094 4.245 4.340 -0.001 0.000 0.201 93 Q C 2.295 178.158 176.000 -0.228 0.000 0.972 93 Q CA 1.070 56.807 55.803 -0.109 0.000 0.847 93 Q CB -0.241 28.449 28.738 -0.081 0.000 0.903 93 Q HN 0.154 nan 8.270 nan 0.000 0.433 94 V N 1.027 120.802 119.914 -0.232 0.000 2.358 94 V HA -0.218 3.901 4.120 -0.001 0.000 0.246 94 V C 2.420 178.292 176.094 -0.369 0.000 1.047 94 V CA 1.219 63.274 62.300 -0.407 0.000 1.035 94 V CB -0.549 31.178 31.823 -0.161 0.000 0.658 94 V HN 0.252 nan 8.190 nan 0.000 0.452 95 L N -0.467 120.647 121.223 -0.181 0.000 2.083 95 L HA -0.192 4.148 4.340 -0.001 0.000 0.209 95 L C 2.724 179.541 176.870 -0.089 0.000 1.083 95 L CA 1.658 56.425 54.840 -0.122 0.000 0.752 95 L CB -0.489 41.559 42.059 -0.019 0.000 0.899 95 L HN 0.247 nan 8.230 nan 0.000 0.433 96 R N -0.605 119.833 120.500 -0.102 0.000 2.096 96 R HA -0.165 4.174 4.340 -0.001 0.000 0.235 96 R C 2.409 178.638 176.300 -0.118 0.000 1.127 96 R CA 1.111 57.173 56.100 -0.062 0.000 0.968 96 R CB 0.090 30.354 30.300 -0.059 0.000 0.861 96 R HN 0.337 nan 8.270 nan 0.000 0.440 97 Q N 0.415 120.033 119.800 -0.303 0.000 2.079 97 Q HA -0.130 4.209 4.340 -0.001 0.000 0.200 97 Q C 2.246 178.076 176.000 -0.284 0.000 0.974 97 Q CA 1.180 56.749 55.803 -0.390 0.000 0.840 97 Q CB -0.268 27.937 28.738 -0.888 0.000 0.898 97 Q HN 0.387 nan 8.270 nan 0.000 0.430 98 L N 0.373 121.419 121.223 -0.294 0.000 2.127 98 L HA -0.189 4.150 4.340 -0.001 0.000 0.211 98 L C 2.273 179.263 176.870 0.201 0.000 1.089 98 L CA 1.371 56.175 54.840 -0.060 0.000 0.757 98 L CB -0.486 41.513 42.059 -0.099 0.000 0.899 98 L HN 0.219 nan 8.230 nan 0.000 0.434 99 T N -1.563 113.151 114.554 0.266 0.000 2.809 99 T HA -0.094 4.256 4.350 -0.001 0.000 0.260 99 T C 1.766 176.631 174.700 0.275 0.000 1.039 99 T CA 0.723 63.069 62.100 0.411 0.000 1.141 99 T CB -0.033 69.017 68.868 0.303 0.000 0.869 99 T HN 0.252 nan 8.240 nan 0.000 0.437 100 E N 1.827 122.095 120.200 0.113 0.000 2.110 100 E HA -0.176 4.173 4.350 -0.001 0.000 0.193 100 E C 2.394 179.026 176.600 0.054 0.000 0.988 100 E CA 0.973 57.420 56.400 0.080 0.000 0.804 100 E CB -0.302 29.414 29.700 0.027 0.000 0.745 100 E HN 0.747 nan 8.360 nan 0.000 0.458 101 Q N -0.484 119.296 119.800 -0.032 0.000 2.437 101 Q HA -0.148 4.191 4.340 -0.001 0.000 0.210 101 Q C 1.565 177.487 176.000 -0.131 0.000 0.972 101 Q CA 0.819 56.567 55.803 -0.091 0.000 0.903 101 Q CB -0.599 28.061 28.738 -0.131 0.000 0.967 101 Q HN 0.290 nan 8.270 nan 0.000 0.486 102 W N 1.402 122.692 121.300 -0.016 0.000 2.364 102 W HA -0.087 4.573 4.660 -0.001 0.000 0.281 102 W C 2.349 178.847 176.519 -0.035 0.000 1.219 102 W CA 1.143 58.453 57.345 -0.060 0.000 1.220 102 W CB 0.001 29.391 29.460 -0.117 0.000 1.127 102 W HN 0.143 nan 8.180 nan 0.000 0.556 103 S N 0.148 115.949 115.700 0.169 0.000 2.419 103 S HA -0.179 4.290 4.470 -0.001 0.000 0.235 103 S C 1.808 176.458 174.600 0.084 0.000 1.019 103 S CA 1.407 59.674 58.200 0.111 0.000 0.982 103 S CB -0.542 62.707 63.200 0.083 0.000 0.789 103 S HN 0.099 nan 8.310 nan 0.000 0.490 104 V N 1.289 121.238 119.914 0.059 0.000 2.323 104 V HA -0.069 4.050 4.120 -0.001 0.000 0.244 104 V C 2.161 178.295 176.094 0.067 0.000 1.041 104 V CA 1.272 63.601 62.300 0.048 0.000 1.025 104 V CB -0.605 31.227 31.823 0.016 0.000 0.656 104 V HN 0.373 nan 8.190 nan 0.000 0.451 105 L N 0.333 121.598 121.223 0.071 0.000 2.191 105 L HA -0.101 4.238 4.340 -0.001 0.000 0.212 105 L C 2.256 179.200 176.870 0.124 0.000 1.103 105 L CA 1.726 56.632 54.840 0.110 0.000 0.769 105 L CB -0.755 41.387 42.059 0.139 0.000 0.908 105 L HN 0.368 nan 8.230 nan 0.000 0.438 106 E N -1.140 119.131 120.200 0.119 0.000 2.409 106 E HA -0.158 4.191 4.350 -0.001 0.000 0.198 106 E C 1.513 178.157 176.600 0.074 0.000 1.024 106 E CA 1.185 57.634 56.400 0.083 0.000 0.861 106 E CB -0.105 29.636 29.700 0.069 0.000 0.788 106 E HN 0.688 nan 8.360 nan 0.000 0.521 107 T N -1.046 113.561 114.554 0.087 0.000 3.129 107 T HA 0.064 4.413 4.350 -0.001 0.000 0.251 107 T C 0.501 175.269 174.700 0.114 0.000 1.117 107 T CA -0.298 61.856 62.100 0.090 0.000 1.034 107 T CB -0.041 68.880 68.868 0.089 0.000 0.968 107 T HN -0.089 nan 8.240 nan 0.000 0.526 108 L N 3.872 125.168 121.223 0.123 0.000 2.265 108 L HA 0.524 4.863 4.340 -0.001 0.000 0.288 108 L C 0.290 177.231 176.870 0.118 0.000 1.058 108 L CA -0.130 54.805 54.840 0.158 0.000 0.809 108 L CB 0.938 43.109 42.059 0.187 0.000 1.179 108 L HN 0.372 nan 8.230 nan 0.000 0.429 109 T N 2.131 116.766 114.554 0.136 0.000 2.912 109 T HA 0.550 4.899 4.350 -0.001 0.000 0.280 109 T C -1.978 172.788 174.700 0.109 0.000 0.989 109 T CA -1.770 60.390 62.100 0.100 0.000 0.995 109 T CB 1.361 70.286 68.868 0.095 0.000 1.077 109 T HN 0.451 nan 8.240 nan 0.000 0.531 110 P HA -0.011 nan 4.420 nan 0.000 0.217 110 P C 1.723 179.070 177.300 0.079 0.000 1.150 110 P CA 0.879 64.028 63.100 0.083 0.000 0.832 110 P CB -0.064 31.665 31.700 0.048 0.000 0.787 111 S N -0.431 115.316 115.700 0.078 0.000 2.382 111 S HA -0.173 4.296 4.470 -0.001 0.000 0.228 111 S C 1.742 176.413 174.600 0.119 0.000 1.027 111 S CA 1.319 59.567 58.200 0.080 0.000 0.991 111 S CB -0.685 62.564 63.200 0.081 0.000 0.823 111 S HN 0.371 nan 8.310 nan 0.000 0.469 112 E N -0.210 120.093 120.200 0.171 0.000 2.051 112 E HA -0.072 4.277 4.350 -0.001 0.000 0.189 112 E C 1.794 178.463 176.600 0.114 0.000 0.979 112 E CA 0.793 57.360 56.400 0.279 0.000 0.803 112 E CB -0.260 29.651 29.700 0.351 0.000 0.761 112 E HN 0.611 nan 8.360 nan 0.000 0.451 113 Y N 2.049 122.278 120.300 -0.118 0.000 2.207 113 Y HA -0.247 4.302 4.550 -0.001 0.000 0.287 113 Y C 2.412 177.933 175.900 -0.631 0.000 1.156 113 Y CA 1.644 59.433 58.100 -0.519 0.000 1.182 113 Y CB -0.048 38.218 38.460 -0.322 0.000 0.979 113 Y HN 0.053 nan 8.280 nan 0.000 0.521 114 M N -1.529 117.879 119.600 -0.320 0.000 2.446 114 M HA 0.033 4.512 4.480 -0.001 0.000 0.263 114 M C 1.928 178.025 176.300 -0.339 0.000 1.066 114 M CA 1.762 56.854 55.300 -0.347 0.000 1.087 114 M CB -0.751 31.763 32.600 -0.143 0.000 1.406 114 M HN 0.172 nan 8.290 nan 0.000 0.459 115 G N 0.577 109.194 108.800 -0.305 0.000 2.572 115 G HA2 0.015 3.975 3.960 -0.001 0.000 0.216 115 G HA3 0.015 3.975 3.960 -0.001 0.000 0.216 115 G C 0.935 175.716 174.900 -0.198 0.000 1.133 115 G CA 0.526 45.539 45.100 -0.145 0.000 0.791 115 G HN 0.788 nan 8.290 nan 0.000 0.538 116 F N -0.890 118.751 119.950 -0.515 0.000 2.925 116 F HA 0.301 4.827 4.527 -0.001 0.000 0.355 116 F C 2.039 177.558 175.800 -0.469 0.000 1.073 116 F CA -0.239 57.514 58.000 -0.412 0.000 1.127 116 F CB -0.043 38.719 39.000 -0.397 0.000 1.123 116 F HN 0.051 nan 8.300 nan 0.000 0.551 117 R N 0.724 120.518 120.500 -1.177 0.000 2.159 117 R HA -0.129 4.210 4.340 -0.001 0.000 0.237 117 R C 0.567 176.566 176.300 -0.502 0.000 1.131 117 R CA 2.030 57.475 56.100 -1.091 0.000 0.982 117 R CB -0.995 28.386 30.300 -1.532 0.000 0.868 117 R HN 0.174 nan 8.270 nan 0.000 0.453 118 D N 1.319 121.504 120.400 -0.358 0.000 2.218 118 D HA -0.109 4.530 4.640 -0.001 0.000 0.204 118 D C 1.963 178.185 176.300 -0.130 0.000 0.976 118 D CA 1.623 55.503 54.000 -0.201 0.000 0.853 118 D CB 0.065 40.776 40.800 -0.148 0.000 0.939 118 D HN 0.356 nan 8.370 nan 0.000 0.481 119 V N -1.450 118.400 119.914 -0.106 0.000 3.461 119 V HA 0.104 4.223 4.120 -0.001 0.000 0.267 119 V C 0.995 177.064 176.094 -0.040 0.000 1.186 119 V CA 0.072 62.343 62.300 -0.049 0.000 1.154 119 V CB -0.776 31.042 31.823 -0.008 0.000 0.802 119 V HN -0.057 nan 8.190 nan 0.000 0.474 120 L N 1.484 122.663 121.223 -0.073 0.000 2.453 120 L HA 0.644 4.983 4.340 -0.001 0.000 0.261 120 L C 1.281 178.138 176.870 -0.022 0.000 1.179 120 L CA 0.291 55.109 54.840 -0.037 0.000 0.813 120 L CB 0.170 42.185 42.059 -0.074 0.000 1.110 120 L HN 0.290 nan 8.230 nan 0.000 0.466 121 G N 0.447 109.254 108.800 0.012 0.000 2.621 121 G HA2 0.332 4.291 3.960 -0.001 0.000 0.271 121 G HA3 0.332 4.291 3.960 -0.001 0.000 0.271 121 G C -1.572 173.338 174.900 0.016 0.000 1.236 121 G CA -0.651 44.453 45.100 0.006 0.000 0.958 121 G HN 0.638 nan 8.290 nan 0.000 0.512 122 P HA 0.165 nan 4.420 nan 0.000 0.257 122 P C 0.203 177.521 177.300 0.030 0.000 1.281 122 P CA -0.000 63.106 63.100 0.012 0.000 0.826 122 P CB 0.516 32.211 31.700 -0.009 0.000 1.237 123 S N 0.144 115.874 115.700 0.049 0.000 2.672 123 S HA 0.517 4.986 4.470 -0.001 0.000 0.276 123 S C 0.539 175.217 174.600 0.131 0.000 1.207 123 S CA -0.342 57.902 58.200 0.072 0.000 1.002 123 S CB 1.338 64.568 63.200 0.050 0.000 0.998 123 S HN 0.325 nan 8.310 nan 0.000 0.542 124 S N -0.010 115.789 115.700 0.166 0.000 2.841 124 S HA 0.658 5.128 4.470 -0.001 0.000 0.318 124 S C 1.122 175.876 174.600 0.256 0.000 1.127 124 S CA -0.319 58.021 58.200 0.233 0.000 0.883 124 S CB 0.578 63.915 63.200 0.229 0.000 1.271 124 S HN 0.740 nan 8.310 nan 0.000 0.567 125 G N -0.151 108.825 108.800 0.292 0.000 2.653 125 G HA2 -0.059 3.900 3.960 -0.001 0.000 0.212 125 G HA3 -0.059 3.900 3.960 -0.001 0.000 0.212 125 G C 0.808 175.862 174.900 0.257 0.000 1.138 125 G CA 0.295 45.544 45.100 0.248 0.000 0.782 125 G HN 0.613 nan 8.290 nan 0.000 0.535 126 F N 1.010 121.040 119.950 0.134 0.000 2.269 126 F HA -0.054 4.472 4.527 -0.001 0.000 0.301 126 F C 2.211 178.091 175.800 0.134 0.000 1.082 126 F CA 1.173 59.254 58.000 0.134 0.000 1.360 126 F CB 0.323 39.333 39.000 0.017 0.000 1.041 126 F HN 0.151 nan 8.300 nan 0.000 0.512 127 Q N -0.079 119.814 119.800 0.155 0.000 2.280 127 Q HA 0.092 4.431 4.340 -0.001 0.000 0.202 127 Q C 0.687 176.836 176.000 0.248 0.000 0.903 127 Q CA 0.156 55.993 55.803 0.056 0.000 0.948 127 Q CB -0.230 28.541 28.738 0.054 0.000 1.058 127 Q HN 0.227 nan 8.270 nan 0.000 0.493 128 S N 1.316 117.181 115.700 0.275 0.000 2.430 128 S HA 0.105 4.575 4.470 -0.001 0.000 0.282 128 S C 1.062 175.877 174.600 0.358 0.000 1.186 128 S CA -0.414 57.968 58.200 0.304 0.000 1.060 128 S CB 0.289 63.650 63.200 0.267 0.000 0.966 128 S HN 0.309 nan 8.310 nan 0.000 0.501 129 L N 5.947 127.325 121.223 0.258 0.000 2.017 129 L HA -0.060 4.280 4.340 -0.001 0.000 0.208 129 L C 2.427 179.239 176.870 -0.096 0.000 1.073 129 L CA 1.813 56.554 54.840 -0.165 0.000 0.745 129 L CB -0.695 41.147 42.059 -0.362 0.000 0.894 129 L HN 0.739 nan 8.230 nan 0.000 0.432 130 Q N -1.343 118.452 119.800 -0.007 0.000 2.124 130 Q HA -0.272 4.067 4.340 -0.001 0.000 0.202 130 Q C 2.224 178.273 176.000 0.083 0.000 0.977 130 Q CA 2.184 57.989 55.803 0.002 0.000 0.850 130 Q CB -0.638 28.101 28.738 0.002 0.000 0.901 130 Q HN 0.669 nan 8.270 nan 0.000 0.429 131 Y N 1.492 121.813 120.300 0.035 0.000 2.200 131 Y HA -0.212 4.337 4.550 -0.001 0.000 0.290 131 Y C 2.480 178.416 175.900 0.059 0.000 1.137 131 Y CA 1.645 59.777 58.100 0.053 0.000 1.163 131 Y CB -0.046 38.467 38.460 0.089 0.000 0.988 131 Y HN -0.073 nan 8.280 nan 0.000 0.518 132 R N -0.418 120.098 120.500 0.027 0.000 2.120 132 R HA -0.211 4.128 4.340 -0.001 0.000 0.234 132 R C 2.024 178.060 176.300 -0.440 0.000 1.123 132 R CA 1.775 57.739 56.100 -0.226 0.000 0.975 132 R CB -1.460 28.721 30.300 -0.199 0.000 0.866 132 R HN 0.557 nan 8.270 nan 0.000 0.446 133 Y N -0.040 120.036 120.300 -0.373 0.000 2.181 133 Y HA -0.169 4.380 4.550 -0.001 0.000 0.288 133 Y C 1.759 177.559 175.900 -0.165 0.000 1.146 133 Y CA 1.551 59.493 58.100 -0.264 0.000 1.164 133 Y CB -0.000 38.350 38.460 -0.182 0.000 0.982 133 Y HN -0.011 nan 8.280 nan 0.000 0.515 134 I N 0.116 120.635 120.570 -0.084 0.000 2.202 134 I HA -0.240 3.929 4.170 -0.001 0.000 0.242 134 I C 2.273 178.237 176.117 -0.255 0.000 1.091 134 I CA 1.392 62.602 61.300 -0.151 0.000 1.368 134 I CB -1.337 36.577 38.000 -0.144 0.000 1.058 134 I HN 0.286 nan 8.210 nan 0.000 0.410 135 E N 0.527 120.555 120.200 -0.286 0.000 2.058 135 E HA -0.212 4.137 4.350 -0.001 0.000 0.194 135 E C 2.276 178.961 176.600 0.140 0.000 0.997 135 E CA 1.300 57.645 56.400 -0.092 0.000 0.801 135 E CB -0.299 29.421 29.700 0.034 0.000 0.746 135 E HN 0.319 nan 8.360 nan 0.000 0.450 136 F N 0.934 120.801 119.950 -0.140 0.000 2.102 136 F HA -0.125 4.401 4.527 -0.001 0.000 0.298 136 F C 2.508 178.200 175.800 -0.180 0.000 1.105 136 F CA 0.640 58.563 58.000 -0.127 0.000 1.239 136 F CB -1.123 37.771 39.000 -0.176 0.000 0.991 136 F HN -0.019 nan 8.300 nan 0.000 0.474 137 L N -0.568 120.601 121.223 -0.091 0.000 2.042 137 L HA -0.248 4.092 4.340 -0.001 0.000 0.210 137 L C 2.342 179.142 176.870 -0.116 0.000 1.076 137 L CA 1.145 55.889 54.840 -0.160 0.000 0.749 137 L CB -0.732 41.203 42.059 -0.208 0.000 0.893 137 L HN 0.122 nan 8.230 nan 0.000 0.432 138 L N -0.963 120.125 121.223 -0.224 0.000 2.465 138 L HA -0.023 4.316 4.340 -0.001 0.000 0.224 138 L C 1.587 178.432 176.870 -0.043 0.000 1.145 138 L CA 0.868 55.502 54.840 -0.343 0.000 0.834 138 L CB -0.435 40.876 42.059 -1.246 0.000 0.944 138 L HN 0.576 nan 8.230 nan 0.000 0.451 139 G N -0.452 108.392 108.800 0.073 0.000 2.229 139 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.189 139 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.189 139 G C 0.256 175.292 174.900 0.227 0.000 1.000 139 G CA -0.106 45.118 45.100 0.207 0.000 0.663 139 G HN 0.286 nan 8.290 nan 0.000 0.493 140 N N 1.745 120.612 118.700 0.279 0.000 3.178 140 N HA 0.254 4.993 4.740 -0.001 0.000 0.300 140 N C 0.344 175.957 175.510 0.171 0.000 1.242 140 N CA -0.038 53.152 53.050 0.233 0.000 1.192 140 N CB -0.017 38.641 38.487 0.285 0.000 1.463 140 N HN 0.203 nan 8.380 nan 0.000 0.539 141 K N 1.481 121.865 120.400 -0.026 0.000 2.350 141 K HA 0.113 4.432 4.320 -0.001 0.000 0.279 141 K C -0.240 176.241 176.600 -0.198 0.000 1.027 141 K CA -0.050 55.997 56.287 -0.400 0.000 0.969 141 K CB 0.477 32.788 32.500 -0.316 0.000 0.954 141 K HN 0.349 nan 8.250 nan 0.000 0.474 142 N N 3.713 122.250 118.700 -0.272 0.000 2.701 142 N HA 0.197 4.936 4.740 -0.001 0.000 0.258 142 N C -2.410 173.190 175.510 0.152 0.000 1.262 142 N CA -1.595 51.508 53.050 0.089 0.000 0.780 142 N CB 1.236 39.908 38.487 0.308 0.000 1.380 142 N HN 0.043 nan 8.380 nan 0.000 0.548 143 P HA -0.145 nan 4.420 nan 0.000 0.217 143 P C 0.861 178.269 177.300 0.180 0.000 1.148 143 P CA 1.401 64.568 63.100 0.111 0.000 0.834 143 P CB 0.520 32.256 31.700 0.060 0.000 0.783 144 Q N -1.830 118.073 119.800 0.172 0.000 2.226 144 Q HA -0.092 4.247 4.340 -0.001 0.000 0.204 144 Q C 1.960 178.080 176.000 0.200 0.000 0.975 144 Q CA 1.247 57.152 55.803 0.170 0.000 0.866 144 Q CB -0.757 28.077 28.738 0.161 0.000 0.915 144 Q HN 0.230 nan 8.270 nan 0.000 0.440 145 M N -0.403 119.359 119.600 0.269 0.000 2.460 145 M HA -0.065 4.414 4.480 -0.001 0.000 0.263 145 M C 1.653 178.118 176.300 0.275 0.000 1.071 145 M CA 1.086 56.532 55.300 0.243 0.000 1.096 145 M CB -0.566 32.237 32.600 0.338 0.000 1.408 145 M HN 0.284 nan 8.290 nan 0.000 0.463 146 L N 0.193 121.616 121.223 0.335 0.000 2.191 146 L HA -0.244 4.095 4.340 -0.001 0.000 0.212 146 L C 2.664 179.689 176.870 0.258 0.000 1.103 146 L CA 1.086 56.138 54.840 0.353 0.000 0.769 146 L CB -0.657 41.565 42.059 0.271 0.000 0.908 146 L HN 0.452 nan 8.230 nan 0.000 0.438 147 Q N 0.428 120.327 119.800 0.164 0.000 2.167 147 Q HA -0.144 4.196 4.340 -0.001 0.000 0.202 147 Q C 2.046 178.089 176.000 0.071 0.000 0.970 147 Q CA 1.846 57.718 55.803 0.116 0.000 0.855 147 Q CB -0.681 28.115 28.738 0.097 0.000 0.911 147 Q HN 0.489 nan 8.270 nan 0.000 0.438 148 V N -2.449 117.436 119.914 -0.048 0.000 3.078 148 V HA -0.063 4.056 4.120 -0.001 0.000 0.265 148 V C 0.880 176.839 176.094 -0.225 0.000 1.122 148 V CA 0.959 63.135 62.300 -0.207 0.000 1.141 148 V CB -0.819 30.742 31.823 -0.437 0.000 0.735 148 V HN 0.254 nan 8.190 nan 0.000 0.498 149 F N 0.452 120.518 119.950 0.193 0.000 2.647 149 F HA 0.715 5.241 4.527 -0.001 0.000 0.300 149 F C 2.158 177.956 175.800 -0.003 0.000 1.106 149 F CA -0.080 58.012 58.000 0.154 0.000 1.313 149 F CB -0.343 38.672 39.000 0.025 0.000 1.007 149 F HN 0.165 nan 8.300 nan 0.000 0.536 150 A N 0.162 123.114 122.820 0.221 0.000 1.978 150 A HA -0.254 4.065 4.320 -0.001 0.000 0.220 150 A C 2.025 179.668 177.584 0.098 0.000 1.170 150 A CA 1.999 54.118 52.037 0.135 0.000 0.636 150 A CB -1.315 17.764 19.000 0.132 0.000 0.810 150 A HN 0.603 nan 8.150 nan 0.000 0.448 151 Y N -0.365 119.987 120.300 0.086 0.000 2.315 151 Y HA 0.041 4.590 4.550 -0.001 0.000 0.288 151 Y C 0.488 176.436 175.900 0.080 0.000 1.154 151 Y CA 0.481 58.624 58.100 0.072 0.000 1.229 151 Y CB -0.484 38.014 38.460 0.064 0.000 0.980 151 Y HN 0.257 nan 8.280 nan 0.000 0.540 152 D N 0.926 120.821 120.400 -0.842 0.000 2.464 152 D HA 0.276 4.915 4.640 -0.001 0.000 0.243 152 D C -2.241 173.897 176.300 -0.270 0.000 1.104 152 D CA -2.937 50.694 54.000 -0.616 0.000 0.883 152 D CB 1.583 41.843 40.800 -0.900 0.000 1.050 152 D HN -0.037 nan 8.370 nan 0.000 0.524 153 P HA -0.095 nan 4.420 nan 0.000 0.215 153 P C 1.078 178.338 177.300 -0.068 0.000 1.157 153 P CA 1.398 64.459 63.100 -0.065 0.000 0.863 153 P CB 0.314 31.994 31.700 -0.035 0.000 0.787 154 A N 0.052 122.823 122.820 -0.083 0.000 1.841 154 A HA -0.134 4.186 4.320 -0.001 0.000 0.216 154 A C 2.548 180.074 177.584 -0.097 0.000 1.199 154 A CA 2.348 54.340 52.037 -0.075 0.000 0.621 154 A CB -2.004 16.952 19.000 -0.073 0.000 0.835 154 A HN 0.265 nan 8.150 nan 0.000 0.445 155 G N -1.266 107.447 108.800 -0.146 0.000 2.442 155 G HA2 -0.291 3.668 3.960 -0.001 0.000 0.219 155 G HA3 -0.291 3.668 3.960 -0.001 0.000 0.219 155 G C 1.627 176.410 174.900 -0.194 0.000 1.141 155 G CA 1.148 46.132 45.100 -0.194 0.000 0.763 155 G HN 0.644 nan 8.290 nan 0.000 0.554 156 Q N -0.050 119.671 119.800 -0.133 0.000 2.170 156 Q HA -0.012 4.327 4.340 -0.001 0.000 0.203 156 Q C 2.809 178.811 176.000 0.002 0.000 0.976 156 Q CA 1.322 57.102 55.803 -0.037 0.000 0.858 156 Q CB -0.228 28.531 28.738 0.035 0.000 0.907 156 Q HN 0.458 nan 8.270 nan 0.000 0.433 157 A N 1.416 124.229 122.820 -0.011 0.000 1.872 157 A HA -0.216 4.103 4.320 -0.001 0.000 0.214 157 A C 1.983 179.586 177.584 0.030 0.000 1.187 157 A CA 1.506 53.552 52.037 0.016 0.000 0.614 157 A CB -0.529 18.473 19.000 0.003 0.000 0.826 157 A HN 0.522 nan 8.150 nan 0.000 0.442 158 R N -0.563 119.939 120.500 0.004 0.000 2.120 158 R HA -0.025 4.315 4.340 -0.001 0.000 0.234 158 R C 1.715 178.103 176.300 0.147 0.000 1.123 158 R CA 1.681 57.806 56.100 0.042 0.000 0.975 158 R CB -0.795 29.483 30.300 -0.036 0.000 0.866 158 R HN 0.347 nan 8.270 nan 0.000 0.446 159 L N 0.989 122.265 121.223 0.089 0.000 2.156 159 L HA 0.069 4.408 4.340 -0.001 0.000 0.208 159 L C 2.555 179.557 176.870 0.221 0.000 1.095 159 L CA 1.599 56.524 54.840 0.142 0.000 0.770 159 L CB -0.448 41.578 42.059 -0.056 0.000 0.914 159 L HN 0.279 nan 8.230 nan 0.000 0.439 160 R N -0.504 120.093 120.500 0.162 0.000 2.115 160 R HA -0.144 4.195 4.340 -0.001 0.000 0.230 160 R C 2.004 178.377 176.300 0.121 0.000 1.111 160 R CA 1.422 57.615 56.100 0.154 0.000 0.976 160 R CB -0.106 30.260 30.300 0.111 0.000 0.870 160 R HN 0.502 nan 8.270 nan 0.000 0.445 161 E N -0.121 120.145 120.200 0.110 0.000 2.031 161 E HA -0.201 4.148 4.350 -0.001 0.000 0.193 161 E C 1.963 178.599 176.600 0.060 0.000 0.994 161 E CA 1.565 58.015 56.400 0.082 0.000 0.800 161 E CB -0.162 29.590 29.700 0.087 0.000 0.752 161 E HN 0.180 nan 8.360 nan 0.000 0.447 162 V N 1.347 121.296 119.914 0.059 0.000 2.427 162 V HA -0.192 3.928 4.120 -0.001 0.000 0.248 162 V C 2.216 178.308 176.094 -0.004 0.000 1.051 162 V CA 1.348 63.615 62.300 -0.056 0.000 1.048 162 V CB -0.156 31.452 31.823 -0.358 0.000 0.666 162 V HN 0.220 nan 8.190 nan 0.000 0.456 163 L N 0.800 122.072 121.223 0.082 0.000 2.046 163 L HA -0.159 4.181 4.340 -0.001 0.000 0.208 163 L C 2.302 179.172 176.870 -0.001 0.000 1.077 163 L CA 2.344 57.151 54.840 -0.056 0.000 0.747 163 L CB -0.709 41.343 42.059 -0.012 0.000 0.896 163 L HN 0.475 nan 8.230 nan 0.000 0.432 164 E N -0.086 120.149 120.200 0.058 0.000 2.502 164 E HA 0.196 4.545 4.350 -0.001 0.000 0.194 164 E C 0.545 177.223 176.600 0.129 0.000 1.062 164 E CA 0.263 56.733 56.400 0.117 0.000 0.867 164 E CB 0.035 29.796 29.700 0.101 0.000 0.888 164 E HN 0.570 nan 8.360 nan 0.000 0.510 165 A N 2.177 125.001 122.820 0.006 0.000 2.306 165 A HA 0.476 4.795 4.320 -0.001 0.000 0.330 165 A C -2.542 174.864 177.584 -0.297 0.000 1.146 165 A CA -1.835 50.103 52.037 -0.165 0.000 0.827 165 A CB 0.552 19.468 19.000 -0.140 0.000 1.178 165 A HN -0.174 nan 8.150 nan 0.000 0.490 166 P HA 0.074 nan 4.420 nan 0.000 0.266 166 P C 0.287 177.414 177.300 -0.288 0.000 1.195 166 P CA 0.248 62.885 63.100 -0.771 0.000 0.768 166 P CB 0.639 31.646 31.700 -1.155 0.000 0.838 167 S N 2.769 118.413 115.700 -0.094 0.000 2.641 167 S HA 0.093 4.563 4.470 -0.001 0.000 0.261 167 S C 1.174 175.766 174.600 -0.015 0.000 1.257 167 S CA -0.439 57.754 58.200 -0.011 0.000 0.983 167 S CB -0.103 63.169 63.200 0.120 0.000 0.990 167 S HN 0.358 nan 8.310 nan 0.000 0.572 168 L N 0.484 121.715 121.223 0.015 0.000 2.042 168 L HA -0.041 4.298 4.340 -0.001 0.000 0.210 168 L C 2.184 179.099 176.870 0.076 0.000 1.076 168 L CA 1.797 56.638 54.840 0.002 0.000 0.749 168 L CB -1.074 40.972 42.059 -0.021 0.000 0.893 168 L HN 0.869 nan 8.230 nan 0.000 0.432 169 Y N 0.131 120.434 120.300 0.005 0.000 2.163 169 Y HA -0.255 4.294 4.550 -0.001 0.000 0.288 169 Y C 2.414 178.330 175.900 0.025 0.000 1.136 169 Y CA 1.768 59.868 58.100 0.001 0.000 1.147 169 Y CB 0.097 38.660 38.460 0.170 0.000 0.987 169 Y HN 0.327 nan 8.280 nan 0.000 0.509 170 E N -0.120 120.076 120.200 -0.007 0.000 2.153 170 E HA -0.200 4.149 4.350 -0.001 0.000 0.194 170 E C 1.946 178.468 176.600 -0.130 0.000 0.988 170 E CA 1.086 57.420 56.400 -0.110 0.000 0.811 170 E CB -0.023 29.717 29.700 0.066 0.000 0.746 170 E HN 0.499 nan 8.360 nan 0.000 0.466 171 E N 0.163 120.307 120.200 -0.092 0.000 2.152 171 E HA -0.145 4.204 4.350 -0.001 0.000 0.192 171 E C 1.771 178.397 176.600 0.044 0.000 0.983 171 E CA 0.513 56.875 56.400 -0.064 0.000 0.818 171 E CB -0.151 29.505 29.700 -0.073 0.000 0.758 171 E HN 0.237 nan 8.360 nan 0.000 0.467 172 F N 1.573 121.453 119.950 -0.115 0.000 2.146 172 F HA -0.092 4.434 4.527 -0.001 0.000 0.298 172 F C 2.028 177.796 175.800 -0.053 0.000 1.096 172 F CA 0.979 58.938 58.000 -0.069 0.000 1.275 172 F CB -0.407 38.529 39.000 -0.107 0.000 1.008 172 F HN -0.103 nan 8.300 nan 0.000 0.480 173 L N -0.127 120.875 121.223 -0.369 0.000 2.083 173 L HA -0.188 4.152 4.340 -0.001 0.000 0.209 173 L C 2.589 179.273 176.870 -0.310 0.000 1.083 173 L CA 1.398 55.915 54.840 -0.537 0.000 0.752 173 L CB -0.676 40.956 42.059 -0.712 0.000 0.899 173 L HN 0.045 nan 8.230 nan 0.000 0.433 174 R N -1.066 119.348 120.500 -0.144 0.000 2.115 174 R HA -0.198 4.141 4.340 -0.001 0.000 0.230 174 R C 2.281 178.573 176.300 -0.012 0.000 1.111 174 R CA 1.467 57.541 56.100 -0.042 0.000 0.976 174 R CB -0.456 29.840 30.300 -0.006 0.000 0.870 174 R HN 0.309 nan 8.270 nan 0.000 0.445 175 Y N 1.375 121.620 120.300 -0.091 0.000 2.200 175 Y HA -0.144 4.405 4.550 -0.001 0.000 0.290 175 Y C 1.721 177.653 175.900 0.053 0.000 1.137 175 Y CA 1.371 59.484 58.100 0.022 0.000 1.163 175 Y CB -0.248 38.240 38.460 0.046 0.000 0.988 175 Y HN -0.080 nan 8.280 nan 0.000 0.518 176 L N 0.152 121.173 121.223 -0.338 0.000 2.046 176 L HA -0.207 4.132 4.340 -0.001 0.000 0.208 176 L C 2.840 179.628 176.870 -0.137 0.000 1.077 176 L CA 1.204 55.806 54.840 -0.397 0.000 0.747 176 L CB -1.102 40.559 42.059 -0.663 0.000 0.896 176 L HN 0.370 nan 8.230 nan 0.000 0.432 177 A N 0.126 122.848 122.820 -0.163 0.000 1.933 177 A HA -0.193 4.126 4.320 -0.001 0.000 0.218 177 A C 2.339 179.829 177.584 -0.156 0.000 1.175 177 A CA 1.358 53.328 52.037 -0.113 0.000 0.628 177 A CB -0.477 18.479 19.000 -0.074 0.000 0.814 177 A HN 0.344 nan 8.150 nan 0.000 0.444 178 R N -2.052 118.314 120.500 -0.224 0.000 2.285 178 R HA -0.006 4.333 4.340 -0.001 0.000 0.213 178 R C -0.187 175.655 176.300 -0.764 0.000 1.068 178 R CA 0.735 56.571 56.100 -0.441 0.000 1.004 178 R CB -0.175 29.842 30.300 -0.473 0.000 0.873 178 R HN 0.565 nan 8.270 nan 0.000 0.467 179 F N -0.638 119.177 119.950 -0.226 0.000 2.908 179 F HA 0.305 4.831 4.527 -0.001 0.000 0.328 179 F C 1.220 176.871 175.800 -0.248 0.000 1.211 179 F CA -0.012 57.861 58.000 -0.213 0.000 1.291 179 F CB 1.277 40.118 39.000 -0.264 0.000 0.962 179 F HN 0.092 nan 8.300 nan 0.000 0.505 180 G N -0.785 107.924 108.800 -0.151 0.000 2.225 180 G HA2 -0.257 3.702 3.960 -0.001 0.000 0.254 180 G HA3 -0.257 3.702 3.960 -0.001 0.000 0.254 180 G C 0.334 175.083 174.900 -0.252 0.000 0.988 180 G CA -0.308 44.678 45.100 -0.191 0.000 0.625 180 G HN 0.403 nan 8.290 nan 0.000 0.527 181 H N 0.615 119.602 119.070 -0.137 0.000 2.815 181 H HA 0.411 4.966 4.556 -0.001 0.000 0.350 181 H C 1.231 176.452 175.328 -0.178 0.000 1.080 181 H CA 0.588 56.514 56.048 -0.202 0.000 1.433 181 H CB 1.049 30.630 29.762 -0.302 0.000 1.432 181 H HN 0.452 nan 8.280 nan 0.000 0.592 182 A N 5.366 128.148 122.820 -0.063 0.000 3.004 182 A HA 0.067 4.387 4.320 -0.001 0.000 0.252 182 A C 0.606 178.149 177.584 -0.067 0.000 1.802 182 A CA -0.265 51.733 52.037 -0.065 0.000 1.424 182 A CB -1.213 17.750 19.000 -0.061 0.000 1.005 182 A HN 0.373 nan 8.150 nan 0.000 0.631 183 I N 1.159 121.689 120.570 -0.066 0.000 2.496 183 I HA 0.180 4.349 4.170 -0.001 0.000 0.285 183 I C -2.001 174.162 176.117 0.076 0.000 1.080 183 I CA -2.315 58.961 61.300 -0.040 0.000 1.404 183 I CB 0.238 38.185 38.000 -0.090 0.000 1.403 183 I HN 0.183 nan 8.210 nan 0.000 0.539 184 P HA -0.010 nan 4.420 nan 0.000 0.267 184 P C 0.564 177.927 177.300 0.105 0.000 1.200 184 P CA -0.063 63.117 63.100 0.135 0.000 0.772 184 P CB 0.558 32.346 31.700 0.146 0.000 0.855 185 Q N 2.613 122.419 119.800 0.010 0.000 2.291 185 Q HA -0.231 4.109 4.340 -0.001 0.000 0.206 185 Q C 1.864 177.829 176.000 -0.059 0.000 0.976 185 Q CA 1.738 57.536 55.803 -0.010 0.000 0.875 185 Q CB -0.556 28.165 28.738 -0.028 0.000 0.927 185 Q HN 0.567 nan 8.270 nan 0.000 0.450 186 Q N -1.702 117.992 119.800 -0.176 0.000 2.291 186 Q HA -0.175 4.164 4.340 -0.001 0.000 0.206 186 Q C 0.668 176.464 176.000 -0.340 0.000 0.976 186 Q CA 1.411 57.030 55.803 -0.306 0.000 0.875 186 Q CB -0.451 28.027 28.738 -0.433 0.000 0.927 186 Q HN 0.453 nan 8.270 nan 0.000 0.450 187 Y N 0.620 120.938 120.300 0.029 0.000 2.529 187 Y HA 0.073 4.622 4.550 -0.001 0.000 0.290 187 Y C 1.836 177.884 175.900 0.247 0.000 1.177 187 Y CA 0.317 58.507 58.100 0.150 0.000 1.305 187 Y CB 0.250 38.780 38.460 0.117 0.000 1.047 187 Y HN 0.193 nan 8.280 nan 0.000 0.522 188 Q N 0.057 119.984 119.800 0.212 0.000 2.302 188 Q HA 0.329 4.668 4.340 -0.001 0.000 0.202 188 Q C 0.353 176.499 176.000 0.244 0.000 0.936 188 Q CA 0.680 56.603 55.803 0.200 0.000 0.886 188 Q CB 0.434 29.226 28.738 0.089 0.000 0.986 188 Q HN 0.279 nan 8.270 nan 0.000 0.487 189 A N 0.791 123.674 122.820 0.105 0.000 2.512 189 A HA 0.660 4.979 4.320 -0.001 0.000 0.294 189 A C -0.795 176.599 177.584 -0.316 0.000 1.054 189 A CA -0.802 51.245 52.037 0.016 0.000 0.756 189 A CB 1.252 20.267 19.000 0.026 0.000 1.293 189 A HN 0.240 nan 8.150 nan 0.000 0.395 190 R N 0.698 120.777 120.500 -0.703 0.000 2.789 190 R HA 0.492 4.831 4.340 -0.001 0.000 0.279 190 R C -1.710 174.032 176.300 -0.931 0.000 1.010 190 R CA -0.939 54.700 56.100 -0.768 0.000 0.855 190 R CB 0.462 30.282 30.300 -0.801 0.000 1.312 190 R HN 0.399 nan 8.270 nan 0.000 0.479 191 D N 0.632 120.702 120.400 -0.549 0.000 2.416 191 D HA 0.092 4.732 4.640 -0.001 0.000 0.240 191 D C -0.004 176.115 176.300 -0.303 0.000 1.250 191 D CA -0.295 53.502 54.000 -0.338 0.000 0.967 191 D CB -0.022 40.673 40.800 -0.174 0.000 1.059 191 D HN 0.473 nan 8.370 nan 0.000 0.512 192 W N 1.621 122.923 121.300 0.004 0.000 2.611 192 W HA -0.103 4.556 4.660 -0.001 0.000 0.251 192 W C 2.465 178.970 176.519 -0.025 0.000 1.265 192 W CA 0.815 58.166 57.345 0.009 0.000 1.295 192 W CB -0.400 29.065 29.460 0.009 0.000 1.129 192 W HN 0.417 nan 8.180 nan 0.000 0.630 193 T N -1.797 112.827 114.554 0.116 0.000 2.962 193 T HA 0.134 4.483 4.350 -0.001 0.000 0.270 193 T C 1.020 175.710 174.700 -0.017 0.000 1.088 193 T CA 0.588 62.700 62.100 0.019 0.000 1.127 193 T CB -0.405 68.468 68.868 0.009 0.000 0.883 193 T HN 0.017 nan 8.240 nan 0.000 0.493 194 A N 1.337 124.162 122.820 0.008 0.000 2.328 194 A HA 0.757 5.077 4.320 -0.001 0.000 0.284 194 A C 0.692 178.309 177.584 0.055 0.000 1.160 194 A CA -0.422 51.620 52.037 0.008 0.000 0.818 194 A CB 0.004 18.994 19.000 -0.016 0.000 1.087 194 A HN 0.765 nan 8.150 nan 0.000 0.504 195 A N 2.240 125.091 122.820 0.051 0.000 2.540 195 A HA 0.359 4.679 4.320 -0.001 0.000 0.239 195 A C 0.442 178.124 177.584 0.163 0.000 1.061 195 A CA 0.027 52.129 52.037 0.108 0.000 0.758 195 A CB -0.472 18.576 19.000 0.081 0.000 0.991 195 A HN 1.141 nan 8.150 nan 0.000 0.502 196 H N 1.420 120.598 119.070 0.180 0.000 3.064 196 H HA 0.293 4.849 4.556 -0.001 0.000 0.329 196 H C -0.375 175.067 175.328 0.189 0.000 1.020 196 H CA 0.874 57.066 56.048 0.240 0.000 1.402 196 H CB 0.272 30.255 29.762 0.368 0.000 1.379 196 H HN 0.319 nan 8.280 nan 0.000 0.594 197 V N 4.804 124.431 119.914 -0.478 0.000 2.513 197 V HA 0.441 4.560 4.120 -0.001 0.000 0.299 197 V C 0.322 176.155 176.094 -0.436 0.000 1.035 197 V CA -0.670 61.443 62.300 -0.312 0.000 0.889 197 V CB 1.273 33.008 31.823 -0.146 0.000 0.988 197 V HN 1.149 nan 8.190 nan 0.000 0.440 198 A N 3.038 125.784 122.820 -0.124 0.000 2.591 198 A HA 0.110 4.430 4.320 -0.001 0.000 0.244 198 A C 0.178 177.806 177.584 0.073 0.000 1.031 198 A CA 0.562 52.634 52.037 0.059 0.000 0.767 198 A CB -0.242 18.812 19.000 0.091 0.000 0.942 198 A HN 0.849 nan 8.150 nan 0.000 0.514 199 D N 1.973 122.501 120.400 0.213 0.000 2.461 199 D HA 0.229 4.868 4.640 -0.001 0.000 0.240 199 D C 0.330 176.758 176.300 0.213 0.000 1.094 199 D CA -0.417 53.712 54.000 0.216 0.000 0.868 199 D CB 1.127 42.144 40.800 0.361 0.000 1.062 199 D HN 0.488 nan 8.370 nan 0.000 0.530 200 D N 1.522 122.009 120.400 0.146 0.000 2.310 200 D HA -0.147 4.492 4.640 -0.001 0.000 0.212 200 D C 1.831 178.202 176.300 0.118 0.000 0.965 200 D CA 1.219 55.298 54.000 0.131 0.000 0.879 200 D CB 0.323 41.178 40.800 0.091 0.000 0.921 200 D HN 0.533 nan 8.370 nan 0.000 0.510 201 T N -2.235 112.386 114.554 0.112 0.000 3.072 201 T HA -0.041 4.309 4.350 -0.001 0.000 0.266 201 T C 2.067 176.806 174.700 0.066 0.000 1.127 201 T CA 0.367 62.516 62.100 0.081 0.000 1.107 201 T CB -0.304 68.610 68.868 0.076 0.000 0.910 201 T HN 0.162 nan 8.240 nan 0.000 0.513 202 L N -0.141 121.146 121.223 0.107 0.000 2.492 202 L HA 0.264 4.604 4.340 -0.001 0.000 0.223 202 L C 3.019 179.915 176.870 0.044 0.000 1.132 202 L CA 0.196 55.048 54.840 0.019 0.000 0.850 202 L CB -0.424 41.721 42.059 0.144 0.000 0.966 202 L HN 0.234 nan 8.230 nan 0.000 0.454 203 R N 1.227 121.815 120.500 0.147 0.000 2.094 203 R HA -0.161 4.178 4.340 -0.001 0.000 0.239 203 R C -0.460 175.905 176.300 0.109 0.000 1.137 203 R CA 1.914 58.122 56.100 0.180 0.000 0.943 203 R CB -1.078 29.308 30.300 0.145 0.000 0.850 203 R HN 0.220 nan 8.270 nan 0.000 0.433 204 P HA -0.101 nan 4.420 nan 0.000 0.218 204 P C 1.441 178.719 177.300 -0.036 0.000 1.149 204 P CA 1.080 64.191 63.100 0.017 0.000 0.817 204 P CB -0.022 31.681 31.700 0.005 0.000 0.785 205 V N -0.693 119.134 119.914 -0.144 0.000 2.295 205 V HA -0.209 3.910 4.120 -0.001 0.000 0.246 205 V C 2.443 178.359 176.094 -0.297 0.000 1.049 205 V CA 1.856 63.974 62.300 -0.304 0.000 1.024 205 V CB -1.518 29.966 31.823 -0.565 0.000 0.648 205 V HN -0.078 nan 8.190 nan 0.000 0.447 206 F N 0.440 120.412 119.950 0.037 0.000 2.325 206 F HA -0.009 4.518 4.527 -0.001 0.000 0.299 206 F C 2.353 178.278 175.800 0.209 0.000 1.090 206 F CA 0.765 58.843 58.000 0.130 0.000 1.392 206 F CB -0.654 38.478 39.000 0.219 0.000 1.053 206 F HN 0.227 nan 8.300 nan 0.000 0.521 207 E N 0.090 120.451 120.200 0.269 0.000 2.047 207 E HA -0.221 4.128 4.350 -0.001 0.000 0.191 207 E C 2.308 179.008 176.600 0.166 0.000 0.987 207 E CA 0.957 57.484 56.400 0.212 0.000 0.799 207 E CB -0.233 29.544 29.700 0.129 0.000 0.752 207 E HN 0.285 nan 8.360 nan 0.000 0.449 208 R N 0.879 121.422 120.500 0.071 0.000 2.105 208 R HA -0.155 4.184 4.340 -0.001 0.000 0.239 208 R C 2.267 178.567 176.300 0.001 0.000 1.135 208 R CA 1.149 57.263 56.100 0.023 0.000 0.967 208 R CB -0.183 30.075 30.300 -0.070 0.000 0.861 208 R HN 0.152 nan 8.270 nan 0.000 0.442 209 I N -0.451 120.073 120.570 -0.077 0.000 2.142 209 I HA -0.297 3.873 4.170 -0.001 0.000 0.240 209 I C 1.700 177.833 176.117 0.026 0.000 1.078 209 I CA 1.396 62.642 61.300 -0.090 0.000 1.343 209 I CB -0.325 37.614 38.000 -0.100 0.000 1.046 209 I HN 0.197 nan 8.210 nan 0.000 0.405 210 Y N 0.823 121.188 120.300 0.108 0.000 2.421 210 Y HA -0.146 4.403 4.550 -0.001 0.000 0.292 210 Y C 2.108 178.005 175.900 -0.006 0.000 1.136 210 Y CA 1.002 59.131 58.100 0.048 0.000 1.255 210 Y CB -0.238 38.289 38.460 0.112 0.000 0.991 210 Y HN 0.232 nan 8.280 nan 0.000 0.552 211 E N -0.752 119.554 120.200 0.177 0.000 2.479 211 E HA -0.013 4.336 4.350 -0.001 0.000 0.193 211 E C 0.152 176.813 176.600 0.102 0.000 1.049 211 E CA 0.076 56.549 56.400 0.121 0.000 0.870 211 E CB 0.181 29.951 29.700 0.117 0.000 0.944 211 E HN 0.105 nan 8.360 nan 0.000 0.492 212 N N 0.139 118.917 118.700 0.129 0.000 2.700 212 N HA -0.015 4.724 4.740 -0.001 0.000 0.242 212 N C 0.409 175.977 175.510 0.098 0.000 1.541 212 N CA 0.097 53.224 53.050 0.128 0.000 0.764 212 N CB 0.354 38.974 38.487 0.221 0.000 1.319 212 N HN -0.013 nan 8.380 nan 0.000 0.518 213 T N -2.543 111.975 114.554 -0.061 0.000 2.881 213 T HA -0.078 4.271 4.350 -0.001 0.000 0.270 213 T C 1.106 175.839 174.700 0.055 0.000 1.068 213 T CA 1.080 63.087 62.100 -0.155 0.000 1.131 213 T CB 0.105 68.646 68.868 -0.546 0.000 0.871 213 T HN 0.087 nan 8.240 nan 0.000 0.479 214 D N 1.069 121.490 120.400 0.035 0.000 2.144 214 D HA -0.067 4.572 4.640 -0.001 0.000 0.199 214 D C 2.283 178.661 176.300 0.131 0.000 0.984 214 D CA 0.907 54.950 54.000 0.072 0.000 0.834 214 D CB -0.187 40.621 40.800 0.013 0.000 0.955 214 D HN 0.405 nan 8.370 nan 0.000 0.465 215 R N -0.264 120.216 120.500 -0.034 0.000 2.112 215 R HA -0.050 4.289 4.340 -0.001 0.000 0.216 215 R C 0.597 176.701 176.300 -0.327 0.000 1.080 215 R CA 0.484 56.445 56.100 -0.231 0.000 0.996 215 R CB 0.159 30.114 30.300 -0.575 0.000 0.902 215 R HN 0.163 nan 8.270 nan 0.000 0.449 216 Y N 1.164 121.502 120.300 0.065 0.000 2.811 216 Y HA 0.068 4.617 4.550 -0.001 0.000 0.330 216 Y C 1.175 177.082 175.900 0.012 0.000 1.081 216 Y CA -1.115 56.979 58.100 -0.010 0.000 1.408 216 Y CB -0.559 37.925 38.460 0.040 0.000 1.235 216 Y HN 0.238 nan 8.280 nan 0.000 0.529 217 W N 0.010 121.400 121.300 0.150 0.000 2.350 217 W HA -0.162 4.498 4.660 -0.001 0.000 0.289 217 W C 1.038 177.675 176.519 0.197 0.000 1.215 217 W CA 0.931 58.394 57.345 0.197 0.000 1.236 217 W CB -0.794 28.740 29.460 0.122 0.000 1.130 217 W HN 0.193 nan 8.180 nan 0.000 0.541 218 R N 1.029 121.173 120.500 -0.594 0.000 2.062 218 R HA -0.131 4.208 4.340 -0.001 0.000 0.231 218 R C 2.163 178.423 176.300 -0.067 0.000 1.136 218 R CA 2.164 57.980 56.100 -0.472 0.000 0.948 218 R CB -0.472 29.402 30.300 -0.711 0.000 0.845 218 R HN 0.122 nan 8.270 nan 0.000 0.430 219 E N 0.061 120.285 120.200 0.040 0.000 2.077 219 E HA -0.215 4.134 4.350 -0.001 0.000 0.193 219 E C 1.669 178.362 176.600 0.154 0.000 0.989 219 E CA 1.137 57.648 56.400 0.185 0.000 0.800 219 E CB -0.359 29.398 29.700 0.096 0.000 0.746 219 E HN 0.311 nan 8.360 nan 0.000 0.452 220 Y N 1.674 121.946 120.300 -0.046 0.000 2.128 220 Y HA -0.284 4.265 4.550 -0.001 0.000 0.284 220 Y C 2.408 178.243 175.900 -0.108 0.000 1.154 220 Y CA 1.746 59.740 58.100 -0.176 0.000 1.149 220 Y CB -0.758 37.656 38.460 -0.076 0.000 0.976 220 Y HN 0.122 nan 8.280 nan 0.000 0.505 221 S N -0.099 115.559 115.700 -0.071 0.000 2.368 221 S HA -0.199 4.270 4.470 -0.001 0.000 0.225 221 S C 2.103 176.579 174.600 -0.207 0.000 1.030 221 S CA 1.548 59.638 58.200 -0.183 0.000 0.999 221 S CB -1.112 62.089 63.200 0.003 0.000 0.844 221 S HN 0.518 nan 8.310 nan 0.000 0.459 222 L N 0.634 121.746 121.223 -0.185 0.000 2.093 222 L HA -0.073 4.266 4.340 -0.001 0.000 0.208 222 L C 2.924 179.499 176.870 -0.492 0.000 1.085 222 L CA 0.927 55.549 54.840 -0.363 0.000 0.755 222 L CB -0.805 41.007 42.059 -0.411 0.000 0.904 222 L HN 0.454 nan 8.230 nan 0.000 0.435 223 C N -0.235 118.879 119.300 -0.311 0.000 2.432 223 C HA -0.129 4.330 4.460 -0.001 0.000 0.277 223 C C 2.747 177.595 174.990 -0.236 0.000 1.249 223 C CA 0.546 59.412 59.018 -0.253 0.000 1.725 223 C CB -0.630 27.062 27.740 -0.079 0.000 2.028 223 C HN 0.491 nan 8.230 nan 0.000 0.477 224 E N 0.914 120.981 120.200 -0.221 0.000 2.153 224 E HA -0.145 4.205 4.350 -0.001 0.000 0.194 224 E C 1.645 178.138 176.600 -0.179 0.000 0.988 224 E CA 1.140 57.429 56.400 -0.185 0.000 0.811 224 E CB -0.559 28.990 29.700 -0.252 0.000 0.746 224 E HN 0.623 nan 8.360 nan 0.000 0.466 225 D N 0.569 120.837 120.400 -0.219 0.000 2.144 225 D HA -0.104 4.535 4.640 -0.001 0.000 0.199 225 D C 2.181 178.372 176.300 -0.181 0.000 0.984 225 D CA 0.601 54.490 54.000 -0.184 0.000 0.834 225 D CB -0.169 40.503 40.800 -0.213 0.000 0.955 225 D HN 0.183 nan 8.370 nan 0.000 0.465 226 L N 0.241 121.282 121.223 -0.303 0.000 2.093 226 L HA -0.108 4.231 4.340 -0.001 0.000 0.208 226 L C 2.508 179.382 176.870 0.007 0.000 1.085 226 L CA 0.462 55.105 54.840 -0.328 0.000 0.755 226 L CB -0.278 41.287 42.059 -0.822 0.000 0.904 226 L HN -0.068 nan 8.230 nan 0.000 0.435 227 V N -0.219 119.645 119.914 -0.083 0.000 2.407 227 V HA -0.267 3.852 4.120 -0.001 0.000 0.248 227 V C 2.093 178.250 176.094 0.104 0.000 1.055 227 V CA 1.739 64.014 62.300 -0.041 0.000 1.049 227 V CB -0.496 31.166 31.823 -0.269 0.000 0.662 227 V HN 0.421 nan 8.190 nan 0.000 0.455 228 D N 0.094 120.518 120.400 0.039 0.000 2.097 228 D HA -0.132 4.507 4.640 -0.001 0.000 0.195 228 D C 2.204 178.580 176.300 0.127 0.000 0.989 228 D CA 1.315 55.355 54.000 0.066 0.000 0.827 228 D CB -0.388 40.420 40.800 0.013 0.000 0.966 228 D HN 0.310 nan 8.370 nan 0.000 0.456 229 V N 0.964 120.957 119.914 0.130 0.000 2.295 229 V HA -0.244 3.875 4.120 -0.001 0.000 0.246 229 V C 2.476 178.735 176.094 0.274 0.000 1.049 229 V CA 2.029 64.434 62.300 0.174 0.000 1.024 229 V CB -0.483 31.425 31.823 0.141 0.000 0.648 229 V HN 0.226 nan 8.190 nan 0.000 0.447 230 E N -0.136 120.276 120.200 0.354 0.000 2.072 230 E HA -0.206 4.143 4.350 -0.001 0.000 0.191 230 E C 2.183 179.001 176.600 0.362 0.000 0.985 230 E CA 1.800 58.415 56.400 0.358 0.000 0.801 230 E CB -0.179 29.739 29.700 0.363 0.000 0.750 230 E HN 0.603 nan 8.360 nan 0.000 0.452 231 T N 0.437 115.192 114.554 0.335 0.000 2.708 231 T HA -0.214 4.135 4.350 -0.001 0.000 0.266 231 T C 1.794 176.632 174.700 0.231 0.000 1.037 231 T CA 1.550 63.805 62.100 0.258 0.000 1.146 231 T CB -0.288 68.713 68.868 0.222 0.000 0.865 231 T HN 0.167 nan 8.240 nan 0.000 0.435 232 Q N 0.172 120.108 119.800 0.227 0.000 2.119 232 Q HA -0.008 4.332 4.340 -0.001 0.000 0.201 232 Q C 1.811 177.982 176.000 0.285 0.000 0.972 232 Q CA 1.343 57.271 55.803 0.208 0.000 0.847 232 Q CB -0.634 28.196 28.738 0.153 0.000 0.903 232 Q HN 0.543 nan 8.270 nan 0.000 0.433 233 F N 0.351 120.433 119.950 0.220 0.000 2.134 233 F HA -0.182 4.344 4.527 -0.001 0.000 0.299 233 F C 2.024 178.050 175.800 0.377 0.000 1.097 233 F CA 1.473 59.653 58.000 0.300 0.000 1.264 233 F CB 0.001 39.175 39.000 0.291 0.000 1.001 233 F HN 0.137 nan 8.300 nan 0.000 0.479 234 Q N -0.262 119.834 119.800 0.494 0.000 2.167 234 Q HA -0.166 4.173 4.340 -0.001 0.000 0.202 234 Q C 2.285 178.436 176.000 0.252 0.000 0.970 234 Q CA 1.064 57.063 55.803 0.327 0.000 0.855 234 Q CB -0.868 27.963 28.738 0.154 0.000 0.911 234 Q HN 0.424 nan 8.270 nan 0.000 0.438 235 L N -0.449 120.913 121.223 0.232 0.000 2.093 235 L HA -0.104 4.235 4.340 -0.001 0.000 0.208 235 L C 2.002 179.002 176.870 0.216 0.000 1.085 235 L CA 1.596 56.552 54.840 0.193 0.000 0.755 235 L CB -0.769 41.387 42.059 0.162 0.000 0.904 235 L HN 0.296 nan 8.230 nan 0.000 0.435 236 W N 0.671 122.019 121.300 0.080 0.000 2.358 236 W HA -0.199 4.460 4.660 -0.002 0.000 0.303 236 W C 2.627 179.171 176.519 0.041 0.000 1.208 236 W CA 1.910 59.306 57.345 0.086 0.000 1.274 236 W CB -0.119 29.309 29.460 -0.053 0.000 1.138 236 W HN 0.007 nan 8.180 nan 0.000 0.515 237 R N -0.934 119.698 120.500 0.220 0.000 2.081 237 R HA -0.193 4.146 4.340 -0.001 0.000 0.235 237 R C 2.290 178.484 176.300 -0.177 0.000 1.131 237 R CA 1.853 57.987 56.100 0.056 0.000 0.960 237 R CB -1.121 29.362 30.300 0.304 0.000 0.856 237 R HN 0.256 nan 8.270 nan 0.000 0.436 238 F N 1.561 121.388 119.950 -0.206 0.000 2.113 238 F HA -0.114 4.412 4.527 -0.001 0.000 0.297 238 F C 2.288 177.845 175.800 -0.406 0.000 1.103 238 F CA 1.415 59.260 58.000 -0.258 0.000 1.248 238 F CB 0.010 38.917 39.000 -0.155 0.000 0.999 238 F HN -0.176 nan 8.300 nan 0.000 0.475 239 R N -0.958 119.291 120.500 -0.418 0.000 2.096 239 R HA -0.201 4.138 4.340 -0.001 0.000 0.235 239 R C 2.345 177.849 176.300 -1.326 0.000 1.127 239 R CA 1.534 57.221 56.100 -0.689 0.000 0.968 239 R CB -1.176 28.870 30.300 -0.422 0.000 0.861 239 R HN 0.543 nan 8.270 nan 0.000 0.440 240 H N 0.718 118.668 119.070 -1.866 0.000 2.267 240 H HA -0.160 4.396 4.556 -0.001 0.000 0.297 240 H C 2.281 176.876 175.328 -1.223 0.000 1.080 240 H CA 1.927 56.646 56.048 -2.215 0.000 1.278 240 H CB -0.003 28.716 29.762 -1.739 0.000 1.365 240 H HN 0.101 nan 8.280 nan 0.000 0.489 241 M N 0.296 119.312 119.600 -0.973 0.000 2.080 241 M HA -0.187 4.292 4.480 -0.001 0.000 0.260 241 M C 2.278 178.161 176.300 -0.695 0.000 1.068 241 M CA 1.509 56.331 55.300 -0.797 0.000 1.109 241 M CB -0.032 32.180 32.600 -0.648 0.000 1.342 241 M HN 0.232 nan 8.290 nan 0.000 0.405 242 R N -0.390 119.630 120.500 -0.801 0.000 2.120 242 R HA -0.058 4.281 4.340 -0.001 0.000 0.234 242 R C 2.021 178.064 176.300 -0.428 0.000 1.123 242 R CA 1.837 57.563 56.100 -0.623 0.000 0.975 242 R CB -1.488 28.406 30.300 -0.677 0.000 0.866 242 R HN 0.460 nan 8.270 nan 0.000 0.446 243 T N 0.986 115.252 114.554 -0.479 0.000 2.770 243 T HA -0.044 4.305 4.350 -0.001 0.000 0.263 243 T C 2.069 176.633 174.700 -0.228 0.000 1.039 243 T CA 1.192 63.122 62.100 -0.284 0.000 1.142 243 T CB -0.161 68.575 68.868 -0.221 0.000 0.868 243 T HN -0.045 nan 8.240 nan 0.000 0.435 244 V N 1.743 121.471 119.914 -0.309 0.000 2.343 244 V HA -0.203 3.916 4.120 -0.001 0.000 0.247 244 V C 2.484 178.473 176.094 -0.175 0.000 1.051 244 V CA 1.641 63.813 62.300 -0.213 0.000 1.036 244 V CB -0.665 30.998 31.823 -0.266 0.000 0.654 244 V HN 0.488 nan 8.190 nan 0.000 0.451 245 M N 0.223 119.694 119.600 -0.216 0.000 2.108 245 M HA -0.211 4.269 4.480 -0.001 0.000 0.261 245 M C 2.339 178.581 176.300 -0.097 0.000 1.066 245 M CA 2.158 57.371 55.300 -0.143 0.000 1.107 245 M CB -0.513 31.971 32.600 -0.192 0.000 1.356 245 M HN 0.415 nan 8.290 nan 0.000 0.406 246 R N -0.397 120.035 120.500 -0.113 0.000 2.276 246 R HA 0.028 4.367 4.340 -0.001 0.000 0.203 246 R C 1.360 177.628 176.300 -0.054 0.000 1.017 246 R CA 0.736 56.794 56.100 -0.069 0.000 1.010 246 R CB -0.369 29.892 30.300 -0.064 0.000 0.900 246 R HN 0.205 nan 8.270 nan 0.000 0.469 247 V N 1.566 121.430 119.914 -0.083 0.000 2.521 247 V HA -0.007 4.112 4.120 -0.001 0.000 0.239 247 V C 2.102 178.154 176.094 -0.070 0.000 1.053 247 V CA 1.377 63.611 62.300 -0.109 0.000 1.073 247 V CB 0.089 31.772 31.823 -0.233 0.000 0.746 247 V HN 0.501 nan 8.190 nan 0.000 0.476 248 I N -2.353 118.181 120.570 -0.059 0.000 4.181 248 I HA 0.690 4.859 4.170 -0.001 0.000 0.331 248 I C 0.964 177.088 176.117 0.011 0.000 1.312 248 I CA 0.502 61.808 61.300 0.010 0.000 1.146 248 I CB 0.287 38.308 38.000 0.036 0.000 1.074 248 I HN 0.337 nan 8.210 nan 0.000 0.402 249 G N 2.048 110.849 108.800 0.002 0.000 2.828 249 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.463 249 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.463 249 G C -0.973 173.987 174.900 0.100 0.000 1.394 249 G CA 0.011 45.130 45.100 0.032 0.000 0.862 249 G HN 0.429 nan 8.290 nan 0.000 0.540 258 S N -1.067 114.712 115.700 0.133 0.000 2.611 258 S HA 0.622 5.091 4.470 -0.001 0.000 0.268 258 S C -0.015 174.629 174.600 0.074 0.000 1.156 258 S CA 0.828 59.023 58.200 -0.008 0.000 0.817 258 S CB 0.817 63.962 63.200 -0.093 0.000 1.122 258 S HN 2.336 nan 8.310 nan 0.000 0.466 259 G N 1.385 110.191 108.800 0.009 0.000 2.575 259 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.267 259 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.267 259 G C 0.863 175.829 174.900 0.110 0.000 1.264 259 G CA 0.131 45.266 45.100 0.058 0.000 0.935 259 G HN 1.495 nan 8.290 nan 0.000 0.568 260 V N 1.765 121.758 119.914 0.133 0.000 2.469 260 V HA -0.047 4.072 4.120 -0.001 0.000 0.251 260 V C 3.163 179.245 176.094 -0.020 0.000 1.064 260 V CA 3.250 65.571 62.300 0.035 0.000 1.066 260 V CB -1.218 30.661 31.823 0.093 0.000 0.667 260 V HN 1.437 nan 8.190 nan 0.000 0.461 261 G N -0.933 107.980 108.800 0.188 0.000 2.422 261 G HA2 -0.309 3.650 3.960 -0.001 0.000 0.218 261 G HA3 -0.309 3.650 3.960 -0.001 0.000 0.218 261 G C 1.540 176.478 174.900 0.064 0.000 1.146 261 G CA 0.902 46.077 45.100 0.126 0.000 0.769 261 G HN 0.528 nan 8.290 nan 0.000 0.547 262 F N 1.041 120.974 119.950 -0.028 0.000 2.146 262 F HA 0.086 4.612 4.527 -0.001 0.000 0.298 262 F C 2.397 178.168 175.800 -0.048 0.000 1.096 262 F CA 1.042 59.021 58.000 -0.036 0.000 1.275 262 F CB -0.024 38.944 39.000 -0.055 0.000 1.008 262 F HN 0.028 nan 8.300 nan 0.000 0.480 263 L N -0.047 121.177 121.223 0.001 0.000 2.141 263 L HA -0.201 4.138 4.340 -0.001 0.000 0.209 263 L C 2.502 179.244 176.870 -0.213 0.000 1.094 263 L CA 1.458 56.209 54.840 -0.149 0.000 0.763 263 L CB -0.850 41.044 42.059 -0.276 0.000 0.908 263 L HN 0.291 nan 8.230 nan 0.000 0.437 264 Q N 0.121 119.792 119.800 -0.215 0.000 2.079 264 Q HA -0.224 4.115 4.340 -0.001 0.000 0.200 264 Q C 2.210 178.106 176.000 -0.173 0.000 0.974 264 Q CA 1.399 57.076 55.803 -0.210 0.000 0.840 264 Q CB 0.094 28.675 28.738 -0.262 0.000 0.898 264 Q HN 0.540 nan 8.270 nan 0.000 0.430 265 Q N -0.489 119.194 119.800 -0.197 0.000 2.167 265 Q HA -0.094 4.246 4.340 -0.001 0.000 0.202 265 Q C 1.998 177.864 176.000 -0.223 0.000 0.970 265 Q CA 1.012 56.696 55.803 -0.199 0.000 0.855 265 Q CB -0.096 28.511 28.738 -0.218 0.000 0.911 265 Q HN 0.437 nan 8.270 nan 0.000 0.438 266 A N 1.037 123.693 122.820 -0.273 0.000 2.019 266 A HA -0.123 4.196 4.320 -0.001 0.000 0.219 266 A C 1.971 179.503 177.584 -0.086 0.000 1.164 266 A CA 0.898 52.828 52.037 -0.179 0.000 0.644 266 A CB -0.515 18.426 19.000 -0.098 0.000 0.805 266 A HN 0.296 nan 8.150 nan 0.000 0.449 267 L N -1.210 119.964 121.223 -0.082 0.000 2.376 267 L HA -0.089 4.251 4.340 -0.001 0.000 0.219 267 L C 2.595 179.401 176.870 -0.108 0.000 1.133 267 L CA 0.689 55.497 54.840 -0.052 0.000 0.816 267 L CB -0.277 41.770 42.059 -0.021 0.000 0.933 267 L HN 0.432 nan 8.230 nan 0.000 0.449 268 A N -0.505 122.238 122.820 -0.129 0.000 2.238 268 A HA 0.234 4.553 4.320 -0.001 0.000 0.210 268 A C 0.985 178.463 177.584 -0.177 0.000 1.179 268 A CA -0.118 51.834 52.037 -0.142 0.000 0.827 268 A CB -0.055 18.875 19.000 -0.117 0.000 0.856 268 A HN 0.212 nan 8.150 nan 0.000 0.488 269 L N 0.078 121.176 121.223 -0.208 0.000 2.371 269 L HA 0.394 4.733 4.340 -0.001 0.000 0.272 269 L C 0.392 177.007 176.870 -0.425 0.000 1.124 269 L CA -0.151 54.519 54.840 -0.284 0.000 0.816 269 L CB 1.435 43.317 42.059 -0.296 0.000 1.129 269 L HN 0.123 nan 8.230 nan 0.000 0.448 270 T N 0.689 114.976 114.554 -0.444 0.000 2.886 270 T HA 0.436 4.785 4.350 -0.001 0.000 0.292 270 T C 0.475 174.856 174.700 -0.532 0.000 1.012 270 T CA -0.392 61.408 62.100 -0.501 0.000 0.982 270 T CB 0.757 69.436 68.868 -0.315 0.000 1.018 270 T HN 0.312 nan 8.240 nan 0.000 0.451 271 F N 2.737 122.386 119.950 -0.502 0.000 2.219 271 F HA 0.362 4.888 4.527 -0.001 0.000 0.294 271 F C 0.722 176.128 175.800 -0.656 0.000 1.086 271 F CA 0.164 57.722 58.000 -0.737 0.000 1.330 271 F CB 0.117 38.240 39.000 -1.462 0.000 1.047 271 F HN 0.503 nan 8.300 nan 0.000 0.495 272 F N 0.826 120.721 119.950 -0.093 0.000 2.530 272 F HA 0.392 4.918 4.527 -0.001 0.000 0.318 272 F C -1.705 174.083 175.800 -0.022 0.000 1.356 272 F CA -3.769 53.927 58.000 -0.508 0.000 1.135 272 F CB -0.911 37.674 39.000 -0.691 0.000 1.315 272 F HN -0.211 nan 8.300 nan 0.000 0.549 273 P HA -0.242 nan 4.420 nan 0.000 0.216 273 P C 0.868 178.351 177.300 0.304 0.000 1.154 273 P CA 1.856 65.112 63.100 0.260 0.000 0.865 273 P CB 0.488 32.313 31.700 0.210 0.000 0.789 274 E N -0.170 120.243 120.200 0.354 0.000 2.204 274 E HA -0.082 4.267 4.350 -0.001 0.000 0.195 274 E C 2.245 178.908 176.600 0.105 0.000 0.990 274 E CA 0.749 57.351 56.400 0.338 0.000 0.821 274 E CB -0.947 29.111 29.700 0.596 0.000 0.750 274 E HN 0.291 nan 8.360 nan 0.000 0.477 275 L N -0.711 120.467 121.223 -0.075 0.000 2.141 275 L HA -0.091 4.248 4.340 -0.001 0.000 0.209 275 L C 1.760 178.459 176.870 -0.285 0.000 1.094 275 L CA 0.909 55.547 54.840 -0.336 0.000 0.763 275 L CB -0.258 41.565 42.059 -0.393 0.000 0.908 275 L HN 0.145 nan 8.230 nan 0.000 0.437 276 F N 0.051 119.986 119.950 -0.025 0.000 2.270 276 F HA -0.112 4.414 4.527 -0.001 0.000 0.295 276 F C 2.286 178.078 175.800 -0.013 0.000 1.087 276 F CA 0.781 58.767 58.000 -0.023 0.000 1.365 276 F CB -0.303 38.689 39.000 -0.013 0.000 1.056 276 F HN 0.056 nan 8.300 nan 0.000 0.506 277 D N -0.060 120.457 120.400 0.195 0.000 2.144 277 D HA -0.162 4.477 4.640 -0.001 0.000 0.199 277 D C 2.482 178.836 176.300 0.090 0.000 0.984 277 D CA 0.987 55.070 54.000 0.138 0.000 0.834 277 D CB -0.791 40.103 40.800 0.157 0.000 0.955 277 D HN 0.143 nan 8.370 nan 0.000 0.465 278 V N 0.850 120.809 119.914 0.076 0.000 2.688 278 V HA -0.265 3.854 4.120 -0.001 0.000 0.256 278 V C 2.144 178.215 176.094 -0.038 0.000 1.084 278 V CA 1.491 63.824 62.300 0.054 0.000 1.103 278 V CB -0.205 31.681 31.823 0.105 0.000 0.688 278 V HN -0.011 nan 8.190 nan 0.000 0.480 279 R N 0.812 121.262 120.500 -0.082 0.000 2.117 279 R HA -0.141 4.198 4.340 -0.001 0.000 0.243 279 R C 2.362 178.642 176.300 -0.033 0.000 1.143 279 R CA 1.973 58.015 56.100 -0.097 0.000 0.968 279 R CB -1.216 29.049 30.300 -0.059 0.000 0.863 279 R HN 0.775 nan 8.270 nan 0.000 0.444 280 T N -3.031 111.526 114.554 0.005 0.000 3.118 280 T HA 0.004 4.353 4.350 -0.001 0.000 0.260 280 T C 1.361 176.074 174.700 0.022 0.000 1.139 280 T CA 0.962 63.073 62.100 0.018 0.000 1.085 280 T CB -0.048 68.838 68.868 0.031 0.000 0.934 280 T HN 0.253 nan 8.240 nan 0.000 0.518 281 S N 0.171 115.886 115.700 0.025 0.000 2.687 281 S HA 0.333 4.803 4.470 -0.001 0.000 0.247 281 S C 0.477 175.099 174.600 0.037 0.000 1.050 281 S CA -0.062 58.160 58.200 0.036 0.000 1.063 281 S CB -0.340 62.892 63.200 0.052 0.000 1.039 281 S HN 0.560 nan 8.310 nan 0.000 0.580 282 V N 0.072 120.000 119.914 0.024 0.000 2.843 282 V HA 0.793 4.912 4.120 -0.001 0.000 0.305 282 V C 1.091 177.206 176.094 0.036 0.000 1.065 282 V CA 0.703 63.025 62.300 0.038 0.000 1.116 282 V CB 0.599 32.429 31.823 0.012 0.000 0.968 282 V HN 0.553 nan 8.190 nan 0.000 0.487 283 G N 1.926 110.755 108.800 0.048 0.000 4.258 283 G HA2 0.036 3.995 3.960 -0.001 0.000 0.208 283 G HA3 0.036 3.995 3.960 -0.001 0.000 0.208 283 G C -0.083 174.842 174.900 0.043 0.000 0.777 283 G CA 0.178 45.303 45.100 0.040 0.000 0.836 283 G HN 0.910 nan 8.290 nan 0.000 0.499 284 V N 2.426 122.370 119.914 0.050 0.000 2.599 284 V HA 0.313 4.432 4.120 -0.001 0.000 0.300 284 V C -0.196 175.926 176.094 0.046 0.000 1.034 284 V CA 0.201 62.529 62.300 0.047 0.000 1.115 284 V CB 1.504 33.358 31.823 0.052 0.000 0.934 284 V HN 0.305 nan 8.190 nan 0.000 0.485 285 D N 4.353 124.776 120.400 0.037 0.000 2.443 285 D HA 0.181 4.820 4.640 -0.001 0.000 0.221 285 D C 0.462 176.781 176.300 0.031 0.000 1.097 285 D CA -0.278 53.742 54.000 0.033 0.000 0.865 285 D CB 0.478 41.294 40.800 0.027 0.000 1.034 285 D HN 0.464 nan 8.370 nan 0.000 0.511 286 N N 2.962 121.682 118.700 0.034 0.000 2.251 286 N HA 0.071 4.810 4.740 -0.001 0.000 0.217 286 N C 0.163 175.686 175.510 0.021 0.000 1.124 286 N CA -0.136 52.932 53.050 0.031 0.000 0.843 286 N CB 0.548 39.060 38.487 0.042 0.000 1.024 286 N HN 0.289 nan 8.380 nan 0.000 0.501 287 R N 1.617 122.128 120.500 0.018 0.000 2.694 287 R HA 0.193 4.532 4.340 -0.001 0.000 0.268 287 R C -1.635 174.671 176.300 0.010 0.000 1.061 287 R CA -0.769 55.339 56.100 0.012 0.000 1.133 287 R CB 0.012 30.320 30.300 0.013 0.000 1.020 287 R HN 0.123 nan 8.270 nan 0.000 0.475 288 P HA 0.255 nan 4.420 nan 0.000 0.289 288 P C -2.512 174.791 177.300 0.005 0.000 1.299 288 P CA -1.349 61.753 63.100 0.004 0.000 0.766 288 P CB -0.398 31.302 31.700 0.001 0.000 1.226 289 P HA -0.040 nan 4.420 nan 0.000 0.269 289 P C 0.619 177.922 177.300 0.004 0.000 1.211 289 P CA 0.519 63.621 63.100 0.004 0.000 0.781 289 P CB 0.044 31.745 31.700 0.003 0.000 0.877 290 Q N 0.052 119.855 119.800 0.004 0.000 2.282 290 Q HA -0.224 4.116 4.340 -0.001 0.000 0.182 290 Q C 0.617 176.621 176.000 0.006 0.000 0.609 290 Q CA 2.139 57.945 55.803 0.004 0.000 1.397 290 Q CB -1.844 26.895 28.738 0.003 0.000 1.458 290 Q HN 0.990 nan 8.270 nan 0.000 0.852 291 G N 0.000 108.804 108.800 0.007 0.000 5.446 291 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 291 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 291 G CA 0.000 45.105 45.100 0.009 0.000 0.502 291 G HN 0.000 nan 8.290 nan 0.000 0.925