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 1o68_1_A DATA FIRST_RESID 1 DATA SEQUENCE LITVNTLQKX KAAGEKIAXL TAYESSFAAL XDDAGVEXLL VGDSLGXAVQ DATA SEQUENCE GRKSTLPVSL RDXCYHTECV ARGAKNAXIV SDLPFGAYQQ SKEQAFAAAA DATA SEQUENCE ELXAAGAHXV KLEGGVWXAE TTEFLQXRGI PVCAHIGLTP QSVFAXXXXX DATA SEQUENCE XXXXXXKAQA LLNDAKAHDD AGAAVVLXEC VLAELAKKVT ETVSCPTIGI DATA SEQUENCE GAGADCDGQV LVXHDXLGIF PGKTAKFVKN FXQGHDSVQA AVRAYVAEVK DATA SEQUENCE AKTFPAAEHI F VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.885 176.870 0.026 0.000 1.165 1 L CA 0.000 54.856 54.840 0.026 0.000 0.813 1 L CB 0.000 42.081 42.059 0.036 0.000 0.961 2 I N 2.711 123.300 120.570 0.031 0.000 2.337 2 I HA 0.394 4.564 4.170 0.000 0.000 0.291 2 I C 1.010 177.155 176.117 0.047 0.000 1.046 2 I CA 0.203 61.517 61.300 0.024 0.000 1.324 2 I CB 1.306 39.311 38.000 0.007 0.000 1.409 2 I HN 0.767 nan 8.210 nan 0.000 0.494 3 T N 2.367 116.939 114.554 0.031 0.000 2.927 3 T HA 0.470 4.820 4.350 0.000 0.000 0.286 3 T C 1.197 175.910 174.700 0.020 0.000 1.040 3 T CA -0.702 61.418 62.100 0.033 0.000 1.010 3 T CB 1.890 70.768 68.868 0.017 0.000 1.177 3 T HN 0.157 nan 8.240 nan 0.000 0.546 4 V N 1.580 121.505 119.914 0.018 0.000 2.392 4 V HA -0.176 3.945 4.120 0.000 0.000 0.249 4 V C 2.859 178.955 176.094 0.005 0.000 1.059 4 V CA 2.282 64.588 62.300 0.010 0.000 1.051 4 V CB -1.133 30.696 31.823 0.009 0.000 0.658 4 V HN 0.992 nan 8.190 nan 0.000 0.455 5 N N -0.046 118.656 118.700 0.004 0.000 2.120 5 N HA -0.187 4.553 4.740 0.000 0.000 0.188 5 N C 1.760 177.270 175.510 0.000 0.000 1.024 5 N CA 1.979 55.030 53.050 0.001 0.000 0.852 5 N CB 0.002 38.489 38.487 -0.000 0.000 1.003 5 N HN 0.510 nan 8.380 nan 0.000 0.424 6 T N 2.106 116.661 114.554 0.001 0.000 2.684 6 T HA -0.103 4.247 4.350 0.000 0.000 0.267 6 T C 2.033 176.731 174.700 -0.004 0.000 1.036 6 T CA 1.041 63.141 62.100 -0.001 0.000 1.148 6 T CB -0.244 68.624 68.868 0.001 0.000 0.863 6 T HN 0.217 nan 8.240 nan 0.000 0.436 7 L N 0.645 121.867 121.223 -0.002 0.000 2.046 7 L HA -0.151 4.189 4.340 0.000 0.000 0.208 7 L C 2.899 179.766 176.870 -0.006 0.000 1.077 7 L CA 1.422 56.259 54.840 -0.006 0.000 0.747 7 L CB -0.714 41.342 42.059 -0.005 0.000 0.896 7 L HN 0.329 nan 8.230 nan 0.000 0.432 8 Q N 0.161 119.959 119.800 -0.003 0.000 2.084 8 Q HA -0.104 4.236 4.340 0.000 0.000 0.202 8 Q C 0.888 176.885 176.000 -0.004 0.000 0.978 8 Q CA 1.037 56.838 55.803 -0.003 0.000 0.844 8 Q CB -0.009 28.728 28.738 -0.001 0.000 0.898 8 Q HN 0.448 nan 8.270 nan 0.000 0.426 12 A N 1.496 124.313 122.820 -0.005 0.000 1.933 12 A HA 0.070 4.390 4.320 0.000 0.000 0.218 12 A C 2.131 179.712 177.584 -0.005 0.000 1.175 12 A CA 2.087 54.122 52.037 -0.004 0.000 0.628 12 A CB -0.583 18.415 19.000 -0.003 0.000 0.814 12 A HN 0.471 nan 8.150 nan 0.000 0.444 13 A N -2.165 120.652 122.820 -0.006 0.000 2.169 13 A HA 0.401 4.721 4.320 0.000 0.000 0.212 13 A C 1.881 179.461 177.584 -0.007 0.000 1.153 13 A CA 1.277 53.310 52.037 -0.006 0.000 0.756 13 A CB -0.781 18.214 19.000 -0.008 0.000 0.813 13 A HN 1.899 nan 8.150 nan 0.000 0.471 14 G N -0.733 108.062 108.800 -0.008 0.000 2.143 14 G HA2 -0.259 3.701 3.960 0.000 0.000 0.249 14 G HA3 -0.259 3.701 3.960 0.000 0.000 0.249 14 G C -0.007 174.886 174.900 -0.012 0.000 0.981 14 G CA 0.367 45.461 45.100 -0.009 0.000 0.665 14 G HN 0.699 nan 8.290 nan 0.000 0.528 15 E N 1.115 121.306 120.200 -0.015 0.000 2.180 15 E HA 0.349 4.699 4.350 0.000 0.000 0.283 15 E C 0.288 176.873 176.600 -0.024 0.000 1.061 15 E CA -0.741 55.647 56.400 -0.020 0.000 0.861 15 E CB 0.338 30.026 29.700 -0.020 0.000 1.056 15 E HN 0.049 nan 8.360 nan 0.000 0.407 16 K N 3.947 124.329 120.400 -0.030 0.000 2.401 16 K HA 0.173 4.493 4.320 0.000 0.000 0.278 16 K C 0.101 176.673 176.600 -0.047 0.000 1.018 16 K CA 0.057 56.322 56.287 -0.036 0.000 0.981 16 K CB 0.380 32.855 32.500 -0.041 0.000 0.933 16 K HN 0.507 nan 8.250 nan 0.000 0.477 17 I N 2.160 122.707 120.570 -0.039 0.000 2.365 17 I HA 0.182 4.352 4.170 0.000 0.000 0.291 17 I C 0.711 176.800 176.117 -0.047 0.000 1.004 17 I CA -0.421 60.856 61.300 -0.038 0.000 1.311 17 I CB 1.451 39.437 38.000 -0.024 0.000 1.401 17 I HN 0.569 nan 8.210 nan 0.000 0.491 21 T N -0.212 114.229 114.554 -0.188 0.000 2.860 21 T HA 0.764 5.114 4.350 0.000 0.000 0.299 21 T C -0.166 174.232 174.700 -0.505 0.000 1.045 21 T CA 0.051 61.962 62.100 -0.314 0.000 1.071 21 T CB 1.739 70.452 68.868 -0.259 0.000 0.985 21 T HN 0.918 nan 8.240 nan 0.000 0.537 22 A N 1.618 123.984 122.820 -0.757 0.000 2.513 22 A HA 0.602 4.922 4.320 0.000 0.000 0.296 22 A C -0.889 176.315 177.584 -0.634 0.000 1.052 22 A CA -0.980 50.696 52.037 -0.602 0.000 0.714 22 A CB 0.647 19.500 19.000 -0.246 0.000 1.279 22 A HN 0.910 nan 8.150 nan 0.000 0.397 23 Y N 0.381 120.722 120.300 0.069 0.000 2.563 23 Y HA 0.375 4.925 4.550 -0.000 0.000 0.250 23 Y C 0.452 176.490 175.900 0.230 0.000 1.126 23 Y CA -0.155 58.001 58.100 0.094 0.000 1.231 23 Y CB 0.865 39.285 38.460 -0.066 0.000 1.288 23 Y HN 0.663 nan 8.280 nan 0.000 0.537 24 E N -0.378 119.987 120.200 0.274 0.000 2.408 24 E HA 0.256 4.606 4.350 0.000 0.000 0.275 24 E C 0.129 176.801 176.600 0.119 0.000 0.935 24 E CA 0.064 56.601 56.400 0.228 0.000 0.775 24 E CB 1.950 31.851 29.700 0.335 0.000 1.277 24 E HN 0.047 nan 8.360 nan 0.000 0.455 25 S N 0.234 115.960 115.700 0.044 0.000 2.368 25 S HA -0.156 4.314 4.470 0.000 0.000 0.224 25 S C 1.736 176.321 174.600 -0.026 0.000 1.029 25 S CA 1.512 59.710 58.200 -0.003 0.000 0.988 25 S CB -0.182 63.002 63.200 -0.027 0.000 0.838 25 S HN 0.337 nan 8.310 nan 0.000 0.462 26 S N 1.627 117.286 115.700 -0.069 0.000 2.348 26 S HA 0.051 4.521 4.470 0.000 0.000 0.221 26 S C 1.504 175.976 174.600 -0.213 0.000 1.033 26 S CA 1.504 59.593 58.200 -0.185 0.000 1.010 26 S CB -0.717 62.295 63.200 -0.314 0.000 0.891 26 S HN 0.582 nan 8.310 nan 0.000 0.442 27 F N 1.870 121.798 119.950 -0.037 0.000 2.134 27 F HA -0.121 4.406 4.527 0.000 0.000 0.299 27 F C 2.631 178.386 175.800 -0.074 0.000 1.097 27 F CA 0.812 58.775 58.000 -0.061 0.000 1.264 27 F CB -0.574 38.386 39.000 -0.067 0.000 1.001 27 F HN 0.185 nan 8.300 nan 0.000 0.479 28 A N 0.118 122.995 122.820 0.096 0.000 1.908 28 A HA -0.150 4.170 4.320 0.000 0.000 0.218 28 A C 2.370 179.945 177.584 -0.014 0.000 1.181 28 A CA 1.827 53.872 52.037 0.013 0.000 0.627 28 A CB -1.270 17.723 19.000 -0.011 0.000 0.818 28 A HN 0.329 nan 8.150 nan 0.000 0.445 29 A N -0.614 122.191 122.820 -0.026 0.000 1.930 29 A HA 0.191 4.511 4.320 0.000 0.000 0.217 29 A C 1.444 179.006 177.584 -0.036 0.000 1.175 29 A CA 0.990 53.004 52.037 -0.037 0.000 0.627 29 A CB -0.626 18.345 19.000 -0.048 0.000 0.815 29 A HN 0.632 nan 8.150 nan 0.000 0.443 33 D N 0.991 121.373 120.400 -0.030 0.000 2.264 33 D HA 0.038 4.678 4.640 0.000 0.000 0.208 33 D C 1.498 177.780 176.300 -0.030 0.000 0.966 33 D CA 1.547 55.530 54.000 -0.029 0.000 0.864 33 D CB 0.089 40.871 40.800 -0.029 0.000 0.933 33 D HN 0.186 nan 8.370 nan 0.000 0.499 34 A N -0.916 121.884 122.820 -0.033 0.000 2.278 34 A HA 0.517 4.837 4.320 0.000 0.000 0.212 34 A C 1.745 179.304 177.584 -0.043 0.000 1.213 34 A CA 0.582 52.595 52.037 -0.039 0.000 0.840 34 A CB -0.478 18.497 19.000 -0.042 0.000 0.866 34 A HN 0.458 nan 8.150 nan 0.000 0.489 35 G N -1.517 107.260 108.800 -0.038 0.000 2.157 35 G HA2 -0.199 3.761 3.960 0.000 0.000 0.239 35 G HA3 -0.199 3.761 3.960 0.000 0.000 0.239 35 G C 0.202 175.078 174.900 -0.040 0.000 0.982 35 G CA 0.013 45.088 45.100 -0.041 0.000 0.650 35 G HN 0.728 nan 8.290 nan 0.000 0.527 36 V N 1.170 121.066 119.914 -0.030 0.000 2.585 36 V HA 0.345 4.465 4.120 0.000 0.000 0.296 36 V C 0.963 177.040 176.094 -0.028 0.000 1.035 36 V CA 0.472 62.762 62.300 -0.017 0.000 1.084 36 V CB 1.154 32.972 31.823 -0.009 0.000 0.953 36 V HN 0.495 nan 8.190 nan 0.000 0.483 40 L N 4.657 125.811 121.223 -0.116 0.000 2.259 40 L HA 0.474 4.814 4.340 0.000 0.000 0.288 40 L C -0.253 176.551 176.870 -0.111 0.000 1.051 40 L CA -0.048 54.738 54.840 -0.090 0.000 0.824 40 L CB 1.477 43.500 42.059 -0.061 0.000 1.206 40 L HN 0.348 nan 8.230 nan 0.000 0.429 41 V N 6.247 126.129 119.914 -0.053 0.000 2.287 41 V HA 0.418 4.538 4.120 0.000 0.000 0.246 41 V C 1.140 177.298 176.094 0.106 0.000 1.165 41 V CA 0.001 62.310 62.300 0.016 0.000 1.088 41 V CB -0.459 31.396 31.823 0.054 0.000 1.242 41 V HN 0.874 nan 8.190 nan 0.000 0.497 42 G N 2.640 111.551 108.800 0.185 0.000 2.477 42 G HA2 0.396 4.356 3.960 0.000 0.000 0.304 42 G HA3 0.396 4.356 3.960 0.000 0.000 0.304 42 G C 0.589 175.597 174.900 0.180 0.000 1.175 42 G CA -0.258 44.953 45.100 0.184 0.000 0.907 42 G HN 0.699 nan 8.290 nan 0.000 0.509 43 D N -0.884 119.589 120.400 0.121 0.000 2.378 43 D HA -0.142 4.498 4.640 0.000 0.000 0.227 43 D C 2.156 178.472 176.300 0.027 0.000 1.012 43 D CA 0.903 54.950 54.000 0.078 0.000 0.905 43 D CB -0.288 40.577 40.800 0.108 0.000 0.895 43 D HN 0.320 nan 8.370 nan 0.000 0.532 44 S N 0.804 116.536 115.700 0.055 0.000 2.462 44 S HA -0.232 4.238 4.470 0.000 0.000 0.243 44 S C 1.999 176.483 174.600 -0.193 0.000 1.003 44 S CA 0.988 59.189 58.200 0.002 0.000 0.970 44 S CB -1.025 62.235 63.200 0.101 0.000 0.762 44 S HN 0.499 nan 8.310 nan 0.000 0.510 45 L N 0.741 121.742 121.223 -0.371 0.000 2.353 45 L HA 0.313 4.653 4.340 0.000 0.000 0.220 45 L C 1.367 178.017 176.870 -0.368 0.000 1.133 45 L CA 0.730 55.128 54.840 -0.736 0.000 0.798 45 L CB -1.678 39.845 42.059 -0.893 0.000 0.922 45 L HN 0.233 nan 8.230 nan 0.000 0.445 49 V N 0.555 120.252 119.914 -0.362 0.000 2.581 49 V HA -0.054 4.066 4.120 0.000 0.000 0.240 49 V C 2.234 178.285 176.094 -0.071 0.000 1.054 49 V CA 1.922 64.097 62.300 -0.209 0.000 1.076 49 V CB -0.330 31.302 31.823 -0.317 0.000 0.748 49 V HN 0.563 nan 8.190 nan 0.000 0.474 50 Q N 0.287 120.039 119.800 -0.080 0.000 2.331 50 Q HA 0.183 4.523 4.340 0.000 0.000 0.203 50 Q C 1.641 177.637 176.000 -0.006 0.000 0.944 50 Q CA 0.817 56.610 55.803 -0.016 0.000 0.892 50 Q CB 0.258 28.990 28.738 -0.010 0.000 0.983 50 Q HN 0.730 nan 8.270 nan 0.000 0.482 51 G N 1.598 110.388 108.800 -0.017 0.000 2.137 51 G HA2 -0.288 3.672 3.960 0.000 0.000 0.237 51 G HA3 -0.288 3.672 3.960 0.000 0.000 0.237 51 G C -0.035 174.862 174.900 -0.005 0.000 1.002 51 G CA 0.131 45.234 45.100 0.004 0.000 0.702 51 G HN 0.177 nan 8.290 nan 0.000 0.515 52 R N -0.639 119.851 120.500 -0.016 0.000 2.652 52 R HA 0.530 4.870 4.340 0.000 0.000 0.272 52 R C 1.457 177.745 176.300 -0.019 0.000 1.162 52 R CA 0.084 56.180 56.100 -0.008 0.000 1.199 52 R CB 0.363 30.664 30.300 0.000 0.000 1.166 52 R HN 0.036 nan 8.270 nan 0.000 0.597 53 K N -0.118 120.280 120.400 -0.003 0.000 2.393 53 K HA 0.076 4.396 4.320 0.000 0.000 0.193 53 K C 0.477 177.062 176.600 -0.024 0.000 1.026 53 K CA 0.607 56.886 56.287 -0.012 0.000 1.064 53 K CB 0.281 32.791 32.500 0.015 0.000 0.833 53 K HN 0.751 nan 8.250 nan 0.000 0.521 54 S N -1.552 114.145 115.700 -0.005 0.000 2.643 54 S HA 0.202 4.672 4.470 0.000 0.000 0.270 54 S C 0.714 175.309 174.600 -0.008 0.000 1.166 54 S CA 0.006 58.193 58.200 -0.022 0.000 0.815 54 S CB 1.375 64.586 63.200 0.019 0.000 1.139 54 S HN 0.183 nan 8.310 nan 0.000 0.472 55 T N -0.517 114.028 114.554 -0.015 0.000 3.107 55 T HA 0.246 4.596 4.350 0.000 0.000 0.249 55 T C 1.410 176.138 174.700 0.047 0.000 1.096 55 T CA 0.188 62.296 62.100 0.014 0.000 1.012 55 T CB -0.567 68.316 68.868 0.026 0.000 0.977 55 T HN 0.379 nan 8.240 nan 0.000 0.527 56 L N 1.386 122.613 121.223 0.007 0.000 2.093 56 L HA 0.165 4.505 4.340 0.000 0.000 0.208 56 L C -0.576 176.372 176.870 0.130 0.000 1.085 56 L CA 1.274 56.098 54.840 -0.026 0.000 0.755 56 L CB -1.255 40.632 42.059 -0.287 0.000 0.904 56 L HN 0.227 nan 8.230 nan 0.000 0.435 57 P HA -0.019 nan 4.420 nan 0.000 0.237 57 P C 0.097 177.462 177.300 0.108 0.000 1.178 57 P CA 0.395 63.553 63.100 0.098 0.000 0.766 57 P CB 0.052 31.787 31.700 0.058 0.000 0.876 58 V N 1.116 121.100 119.914 0.117 0.000 2.529 58 V HA 0.072 4.192 4.120 0.000 0.000 0.292 58 V C 1.095 177.273 176.094 0.139 0.000 1.028 58 V CA 0.141 62.511 62.300 0.116 0.000 1.074 58 V CB 0.298 32.185 31.823 0.107 0.000 0.958 58 V HN 0.201 nan 8.190 nan 0.000 0.481 59 S N 4.808 120.580 115.700 0.119 0.000 2.730 59 S HA 0.445 4.915 4.470 0.000 0.000 0.284 59 S C 0.699 175.370 174.600 0.117 0.000 1.153 59 S CA -0.650 57.616 58.200 0.110 0.000 0.995 59 S CB 1.395 64.645 63.200 0.083 0.000 1.058 59 S HN 0.509 nan 8.310 nan 0.000 0.552 60 L N 0.896 122.180 121.223 0.101 0.000 2.093 60 L HA 0.117 4.457 4.340 0.000 0.000 0.208 60 L C 2.721 179.650 176.870 0.099 0.000 1.085 60 L CA 1.793 56.691 54.840 0.097 0.000 0.755 60 L CB -0.965 41.141 42.059 0.078 0.000 0.904 60 L HN 0.935 nan 8.230 nan 0.000 0.435 61 R N -0.056 120.496 120.500 0.087 0.000 2.091 61 R HA -0.127 4.213 4.340 0.000 0.000 0.238 61 R C 0.547 176.927 176.300 0.133 0.000 1.136 61 R CA 1.310 57.462 56.100 0.087 0.000 0.959 61 R CB -0.393 29.939 30.300 0.053 0.000 0.856 61 R HN 0.402 nan 8.270 nan 0.000 0.437 65 Y N 2.153 122.467 120.300 0.024 0.000 2.114 65 Y HA -0.167 4.383 4.550 -0.000 0.000 0.284 65 Y C 2.610 178.465 175.900 -0.074 0.000 1.143 65 Y CA 2.411 60.479 58.100 -0.054 0.000 1.135 65 Y CB -0.679 37.708 38.460 -0.123 0.000 0.980 65 Y HN 0.454 nan 8.280 nan 0.000 0.499 66 H N -0.955 118.086 119.070 -0.048 0.000 2.387 66 H HA -0.121 4.436 4.556 0.000 0.000 0.299 66 H C 2.101 177.379 175.328 -0.083 0.000 1.090 66 H CA 1.877 57.859 56.048 -0.111 0.000 1.332 66 H CB -0.527 29.299 29.762 0.107 0.000 1.386 66 H HN 0.387 nan 8.280 nan 0.000 0.516 67 T N 0.877 115.477 114.554 0.077 0.000 2.746 67 T HA -0.121 4.230 4.350 0.000 0.000 0.267 67 T C 1.883 176.568 174.700 -0.024 0.000 1.039 67 T CA 1.257 63.376 62.100 0.032 0.000 1.142 67 T CB -0.072 68.821 68.868 0.043 0.000 0.866 67 T HN 0.498 nan 8.240 nan 0.000 0.444 68 E N 0.143 120.308 120.200 -0.058 0.000 2.077 68 E HA -0.123 4.227 4.350 0.000 0.000 0.193 68 E C 2.524 179.056 176.600 -0.114 0.000 0.989 68 E CA 1.183 57.539 56.400 -0.072 0.000 0.800 68 E CB -0.295 29.368 29.700 -0.062 0.000 0.746 68 E HN 0.479 nan 8.360 nan 0.000 0.452 69 C N 0.341 119.512 119.300 -0.214 0.000 2.432 69 C HA -0.106 4.354 4.460 0.000 0.000 0.277 69 C C 2.756 177.699 174.990 -0.079 0.000 1.249 69 C CA 0.360 59.264 59.018 -0.190 0.000 1.725 69 C CB -0.738 26.827 27.740 -0.292 0.000 2.028 69 C HN 0.260 nan 8.230 nan 0.000 0.477 70 V N 1.405 121.291 119.914 -0.047 0.000 2.407 70 V HA -0.209 3.911 4.120 0.000 0.000 0.248 70 V C 2.674 178.742 176.094 -0.043 0.000 1.055 70 V CA 2.157 64.439 62.300 -0.029 0.000 1.049 70 V CB -1.196 30.611 31.823 -0.026 0.000 0.662 70 V HN 0.617 nan 8.190 nan 0.000 0.455 71 A N -0.201 122.594 122.820 -0.041 0.000 1.969 71 A HA -0.178 4.142 4.320 0.000 0.000 0.218 71 A C 2.350 179.922 177.584 -0.021 0.000 1.169 71 A CA 1.345 53.365 52.037 -0.029 0.000 0.635 71 A CB -0.422 18.575 19.000 -0.005 0.000 0.810 71 A HN 0.508 nan 8.150 nan 0.000 0.445 72 R N -1.047 119.436 120.500 -0.028 0.000 2.189 72 R HA -0.045 4.295 4.340 0.000 0.000 0.218 72 R C 2.083 178.368 176.300 -0.025 0.000 1.074 72 R CA 0.954 57.040 56.100 -0.024 0.000 0.991 72 R CB -0.212 30.070 30.300 -0.029 0.000 0.883 72 R HN 0.521 nan 8.270 nan 0.000 0.457 73 G N 0.625 109.407 108.800 -0.030 0.000 2.656 73 G HA2 0.143 4.103 3.960 0.000 0.000 0.211 73 G HA3 0.143 4.103 3.960 0.000 0.000 0.211 73 G C 0.460 175.340 174.900 -0.033 0.000 1.137 73 G CA 0.202 45.283 45.100 -0.031 0.000 0.802 73 G HN 0.311 nan 8.290 nan 0.000 0.527 74 A N -0.459 122.337 122.820 -0.039 0.000 2.425 74 A HA 0.608 4.928 4.320 0.000 0.000 0.242 74 A C 1.113 178.678 177.584 -0.031 0.000 1.077 74 A CA 1.123 53.131 52.037 -0.048 0.000 0.781 74 A CB 0.719 19.670 19.000 -0.082 0.000 1.020 74 A HN 0.645 nan 8.150 nan 0.000 0.494 75 K N 0.454 120.837 120.400 -0.029 0.000 2.642 75 K HA 0.144 4.464 4.320 0.000 0.000 0.214 75 K C 1.229 177.829 176.600 -0.000 0.000 1.451 75 K CA 0.807 57.088 56.287 -0.010 0.000 0.917 75 K CB -0.295 32.197 32.500 -0.013 0.000 1.779 75 K HN 0.678 nan 8.250 nan 0.000 0.447 76 N N 0.744 119.438 118.700 -0.010 0.000 2.415 76 N HA 0.209 4.949 4.740 0.000 0.000 0.174 76 N C 1.112 176.616 175.510 -0.010 0.000 1.048 76 N CA 0.743 53.792 53.050 -0.001 0.000 0.895 76 N CB 0.523 39.006 38.487 -0.007 0.000 1.036 76 N HN 0.610 nan 8.380 nan 0.000 0.449 80 V N 4.315 124.181 119.914 -0.079 0.000 2.417 80 V HA 0.573 4.693 4.120 0.000 0.000 0.291 80 V C -0.026 176.052 176.094 -0.026 0.000 1.024 80 V CA -0.421 61.855 62.300 -0.039 0.000 0.861 80 V CB 1.812 33.611 31.823 -0.040 0.000 0.985 80 V HN 0.722 nan 8.190 nan 0.000 0.436 81 S N 2.947 118.640 115.700 -0.011 0.000 2.473 81 S HA 0.429 4.899 4.470 0.000 0.000 0.307 81 S C -0.676 173.922 174.600 -0.003 0.000 1.094 81 S CA -0.718 57.486 58.200 0.006 0.000 1.070 81 S CB 1.350 64.561 63.200 0.017 0.000 1.019 81 S HN 0.750 nan 8.310 nan 0.000 0.480 82 D N 2.044 122.456 120.400 0.019 0.000 2.382 82 D HA 0.196 4.836 4.640 0.000 0.000 0.245 82 D C -0.196 176.094 176.300 -0.018 0.000 1.120 82 D CA 0.055 54.057 54.000 0.004 0.000 0.890 82 D CB 0.656 41.493 40.800 0.061 0.000 1.201 82 D HN 0.375 nan 8.370 nan 0.000 0.433 83 L N 5.126 126.269 121.223 -0.133 0.000 2.315 83 L HA 0.243 4.583 4.340 0.000 0.000 0.283 83 L C -1.838 175.069 176.870 0.062 0.000 1.089 83 L CA -1.540 53.206 54.840 -0.157 0.000 0.833 83 L CB 0.947 42.630 42.059 -0.627 0.000 1.170 83 L HN 0.133 nan 8.230 nan 0.000 0.442 84 P HA -0.007 nan 4.420 nan 0.000 0.277 84 P C -0.426 177.104 177.300 0.382 0.000 1.240 84 P CA -0.548 62.717 63.100 0.274 0.000 0.798 84 P CB 0.669 32.487 31.700 0.198 0.000 0.979 85 F N 2.054 122.134 119.950 0.216 0.000 2.604 85 F HA 0.205 4.732 4.527 0.000 0.000 0.393 85 F C 1.540 177.379 175.800 0.066 0.000 1.043 85 F CA 2.228 60.307 58.000 0.133 0.000 1.227 85 F CB -0.559 38.500 39.000 0.097 0.000 1.016 85 F HN 0.761 nan 8.300 nan 0.000 0.556 86 G N 3.338 111.617 108.800 -0.868 0.000 2.241 86 G HA2 -0.271 3.689 3.960 0.000 0.000 0.244 86 G HA3 -0.271 3.689 3.960 0.000 0.000 0.244 86 G C 0.848 175.580 174.900 -0.280 0.000 0.998 86 G CA 0.108 44.804 45.100 -0.672 0.000 0.621 86 G HN 1.500 nan 8.290 nan 0.000 0.519 87 A N -0.425 122.343 122.820 -0.086 0.000 2.275 87 A HA 0.624 4.944 4.320 0.000 0.000 0.212 87 A C 1.402 179.070 177.584 0.140 0.000 1.201 87 A CA 1.828 53.898 52.037 0.054 0.000 0.843 87 A CB -0.226 18.858 19.000 0.140 0.000 0.873 87 A HN 1.669 nan 8.150 nan 0.000 0.492 88 Y N -4.014 116.265 120.300 -0.036 0.000 2.563 88 Y HA 0.363 4.913 4.550 -0.000 0.000 0.273 88 Y C 1.305 177.211 175.900 0.010 0.000 1.034 88 Y CA 0.031 58.133 58.100 0.004 0.000 1.217 88 Y CB -0.088 38.389 38.460 0.029 0.000 1.380 88 Y HN 0.111 nan 8.280 nan 0.000 0.568 89 Q N 1.190 120.655 119.800 -0.557 0.000 2.432 89 Q HA -0.012 4.328 4.340 0.000 0.000 0.205 89 Q C 1.941 177.857 176.000 -0.141 0.000 0.945 89 Q CA 1.068 56.663 55.803 -0.346 0.000 0.924 89 Q CB 0.067 28.540 28.738 -0.441 0.000 1.016 89 Q HN 0.680 nan 8.270 nan 0.000 0.503 90 Q N 0.353 120.076 119.800 -0.128 0.000 2.124 90 Q HA -0.083 4.257 4.340 0.000 0.000 0.202 90 Q C -0.043 175.933 176.000 -0.040 0.000 0.977 90 Q CA 1.190 56.946 55.803 -0.078 0.000 0.850 90 Q CB 0.415 29.111 28.738 -0.069 0.000 0.901 90 Q HN 0.353 nan 8.270 nan 0.000 0.429 91 S N -2.560 113.127 115.700 -0.021 0.000 2.645 91 S HA 0.131 4.601 4.470 0.000 0.000 0.268 91 S C -0.011 174.574 174.600 -0.024 0.000 1.110 91 S CA -0.454 57.727 58.200 -0.032 0.000 0.823 91 S CB 0.649 63.818 63.200 -0.052 0.000 1.091 91 S HN 0.323 nan 8.310 nan 0.000 0.466 92 K N 0.478 120.810 120.400 -0.114 0.000 2.097 92 K HA -0.056 4.264 4.320 0.000 0.000 0.205 92 K C 1.124 177.645 176.600 -0.131 0.000 1.050 92 K CA 1.838 58.025 56.287 -0.166 0.000 0.938 92 K CB -0.442 31.788 32.500 -0.449 0.000 0.718 92 K HN 0.537 nan 8.250 nan 0.000 0.442 93 E N 1.431 121.505 120.200 -0.211 0.000 2.077 93 E HA -0.184 4.166 4.350 0.000 0.000 0.193 93 E C 2.192 178.906 176.600 0.190 0.000 0.989 93 E CA 1.342 57.764 56.400 0.037 0.000 0.800 93 E CB -0.142 29.552 29.700 -0.009 0.000 0.746 93 E HN 0.436 nan 8.360 nan 0.000 0.452 94 Q N 0.058 119.921 119.800 0.103 0.000 2.119 94 Q HA -0.125 4.215 4.340 0.000 0.000 0.201 94 Q C 2.062 178.157 176.000 0.157 0.000 0.972 94 Q CA 1.437 57.308 55.803 0.112 0.000 0.847 94 Q CB -0.116 28.655 28.738 0.055 0.000 0.903 94 Q HN 0.295 nan 8.270 nan 0.000 0.433 95 A N 0.358 123.295 122.820 0.194 0.000 1.933 95 A HA -0.182 4.138 4.320 0.000 0.000 0.218 95 A C 1.819 179.529 177.584 0.210 0.000 1.175 95 A CA 1.217 53.396 52.037 0.238 0.000 0.628 95 A CB -0.920 18.247 19.000 0.279 0.000 0.814 95 A HN 0.595 nan 8.150 nan 0.000 0.444 96 F N 1.001 121.078 119.950 0.211 0.000 2.134 96 F HA -0.042 4.485 4.527 0.000 0.000 0.299 96 F C 2.482 178.363 175.800 0.135 0.000 1.097 96 F CA 1.231 59.358 58.000 0.213 0.000 1.264 96 F CB -0.409 38.810 39.000 0.365 0.000 1.001 96 F HN 0.247 nan 8.300 nan 0.000 0.479 97 A N 0.613 123.497 122.820 0.108 0.000 1.877 97 A HA -0.096 4.224 4.320 0.000 0.000 0.216 97 A C 2.431 179.971 177.584 -0.073 0.000 1.186 97 A CA 1.989 54.030 52.037 0.008 0.000 0.620 97 A CB -1.637 17.434 19.000 0.119 0.000 0.822 97 A HN 0.532 nan 8.150 nan 0.000 0.443 98 A N -0.192 122.623 122.820 -0.008 0.000 1.877 98 A HA 0.145 4.465 4.320 0.000 0.000 0.216 98 A C 2.527 180.075 177.584 -0.061 0.000 1.186 98 A CA 2.241 54.278 52.037 -0.001 0.000 0.620 98 A CB -1.094 17.947 19.000 0.069 0.000 0.822 98 A HN 1.120 nan 8.150 nan 0.000 0.443 99 A N -0.218 122.536 122.820 -0.110 0.000 1.933 99 A HA 0.160 4.480 4.320 0.000 0.000 0.218 99 A C 2.478 179.931 177.584 -0.218 0.000 1.175 99 A CA 2.048 53.996 52.037 -0.148 0.000 0.628 99 A CB -0.961 17.956 19.000 -0.138 0.000 0.814 99 A HN 1.081 nan 8.150 nan 0.000 0.444 100 A N -0.132 122.455 122.820 -0.388 0.000 1.933 100 A HA -0.181 4.139 4.320 0.000 0.000 0.218 100 A C 1.916 179.407 177.584 -0.154 0.000 1.175 100 A CA 1.629 53.453 52.037 -0.353 0.000 0.628 100 A CB -0.490 18.216 19.000 -0.489 0.000 0.814 100 A HN 0.652 nan 8.150 nan 0.000 0.444 101 E N -0.245 119.892 120.200 -0.105 0.000 2.072 101 E HA -0.045 4.305 4.350 0.000 0.000 0.191 101 E C 0.475 177.062 176.600 -0.022 0.000 0.985 101 E CA 0.211 56.587 56.400 -0.040 0.000 0.801 101 E CB -0.270 29.423 29.700 -0.011 0.000 0.750 101 E HN 0.594 nan 8.360 nan 0.000 0.452 105 A N -0.336 122.494 122.820 0.016 0.000 2.167 105 A HA 0.455 4.775 4.320 0.000 0.000 0.214 105 A C 1.895 179.496 177.584 0.027 0.000 1.151 105 A CA 1.680 53.731 52.037 0.023 0.000 0.735 105 A CB -0.485 18.533 19.000 0.029 0.000 0.802 105 A HN 2.263 nan 8.150 nan 0.000 0.467 106 G N -2.748 106.078 108.800 0.044 0.000 2.273 106 G HA2 0.248 4.208 3.960 0.000 0.000 0.162 106 G HA3 0.248 4.208 3.960 0.000 0.000 0.162 106 G C 0.355 175.335 174.900 0.133 0.000 1.006 106 G CA 0.002 45.148 45.100 0.077 0.000 0.704 106 G HN 1.317 nan 8.290 nan 0.000 0.487 107 A N 0.621 123.500 122.820 0.098 0.000 2.445 107 A HA 0.680 5.000 4.320 0.000 0.000 0.242 107 A C 0.342 178.074 177.584 0.248 0.000 1.075 107 A CA 0.207 52.309 52.037 0.108 0.000 0.777 107 A CB 0.142 19.168 19.000 0.044 0.000 1.013 107 A HN 0.553 nan 8.150 nan 0.000 0.493 111 K N 2.297 122.649 120.400 -0.080 0.000 2.259 111 K HA 0.918 5.238 4.320 0.000 0.000 0.252 111 K C -1.341 175.161 176.600 -0.163 0.000 0.936 111 K CA -0.838 55.400 56.287 -0.080 0.000 0.810 111 K CB 1.956 34.441 32.500 -0.026 0.000 1.143 111 K HN 1.212 nan 8.250 nan 0.000 0.427 112 L N -0.214 120.906 121.223 -0.172 0.000 2.409 112 L HA 0.592 4.932 4.340 0.000 0.000 0.262 112 L C -1.156 175.670 176.870 -0.072 0.000 0.992 112 L CA -0.573 54.086 54.840 -0.302 0.000 0.817 112 L CB 2.036 43.871 42.059 -0.373 0.000 1.350 112 L HN 0.583 nan 8.230 nan 0.000 0.411 113 E N 1.251 121.495 120.200 0.073 0.000 2.216 113 E HA 0.785 5.135 4.350 0.000 0.000 0.279 113 E C -0.190 176.475 176.600 0.107 0.000 0.997 113 E CA -0.548 55.885 56.400 0.057 0.000 0.817 113 E CB 1.773 31.491 29.700 0.029 0.000 1.096 113 E HN 1.109 nan 8.360 nan 0.000 0.393 114 G N 0.875 109.642 108.800 -0.055 0.000 2.352 114 G HA2 0.323 4.283 3.960 0.000 0.000 0.305 114 G HA3 0.323 4.283 3.960 0.000 0.000 0.305 114 G C -0.346 174.213 174.900 -0.568 0.000 1.537 114 G CA -0.510 44.360 45.100 -0.383 0.000 0.959 114 G HN 0.611 nan 8.290 nan 0.000 0.668 115 G N -1.180 106.723 108.800 -1.494 0.000 3.022 115 G HA2 0.539 4.499 3.960 0.000 0.000 0.157 115 G HA3 0.539 4.499 3.960 0.000 0.000 0.157 115 G C 1.501 175.980 174.900 -0.701 0.000 1.468 115 G CA 0.728 45.382 45.100 -0.743 0.000 1.058 115 G HN 1.316 nan 8.290 nan 0.000 0.581 116 V N 0.509 120.241 119.914 -0.303 0.000 2.380 116 V HA -0.065 4.055 4.120 0.000 0.000 0.251 116 V C 1.752 177.774 176.094 -0.121 0.000 1.063 116 V CA 1.973 64.163 62.300 -0.184 0.000 1.055 116 V CB -1.322 30.515 31.823 0.023 0.000 0.657 116 V HN 0.614 nan 8.190 nan 0.000 0.455 120 E N 0.605 120.796 120.200 -0.015 0.000 2.153 120 E HA -0.151 4.199 4.350 0.000 0.000 0.194 120 E C 1.624 178.282 176.600 0.096 0.000 0.988 120 E CA 1.838 58.262 56.400 0.040 0.000 0.811 120 E CB -0.036 29.680 29.700 0.025 0.000 0.746 120 E HN 0.562 nan 8.360 nan 0.000 0.466 121 T N -0.115 114.499 114.554 0.100 0.000 2.812 121 T HA -0.102 4.248 4.350 0.000 0.000 0.264 121 T C 1.826 176.655 174.700 0.214 0.000 1.042 121 T CA 1.541 63.740 62.100 0.166 0.000 1.140 121 T CB -0.390 68.578 68.868 0.167 0.000 0.870 121 T HN 0.220 nan 8.240 nan 0.000 0.445 122 T N 1.707 116.368 114.554 0.178 0.000 2.665 122 T HA -0.162 4.189 4.350 0.000 0.000 0.268 122 T C 1.905 176.699 174.700 0.157 0.000 1.035 122 T CA 1.591 63.796 62.100 0.175 0.000 1.151 122 T CB -0.292 68.718 68.868 0.235 0.000 0.862 122 T HN 0.539 nan 8.240 nan 0.000 0.438 123 E N -0.199 120.087 120.200 0.144 0.000 2.051 123 E HA -0.154 4.196 4.350 0.000 0.000 0.192 123 E C 1.982 178.680 176.600 0.164 0.000 0.991 123 E CA 0.990 57.465 56.400 0.125 0.000 0.799 123 E CB -0.252 29.509 29.700 0.103 0.000 0.748 123 E HN 0.489 nan 8.360 nan 0.000 0.449 124 F N 0.637 120.619 119.950 0.053 0.000 2.126 124 F HA -0.198 4.329 4.527 0.000 0.000 0.299 124 F C 1.864 177.719 175.800 0.091 0.000 1.096 124 F CA 1.079 59.108 58.000 0.050 0.000 1.255 124 F CB -0.085 38.950 39.000 0.059 0.000 0.997 124 F HN 0.077 nan 8.300 nan 0.000 0.479 125 L N 0.111 121.484 121.223 0.250 0.000 2.044 125 L HA -0.085 4.255 4.340 0.000 0.000 0.205 125 L C 1.538 178.470 176.870 0.103 0.000 1.075 125 L CA 1.159 56.128 54.840 0.215 0.000 0.747 125 L CB -1.381 40.809 42.059 0.218 0.000 0.903 125 L HN 0.295 nan 8.230 nan 0.000 0.435 129 G N 1.095 109.909 108.800 0.023 0.000 2.159 129 G HA2 -0.274 3.686 3.960 0.000 0.000 0.256 129 G HA3 -0.274 3.686 3.960 0.000 0.000 0.256 129 G C 0.114 175.036 174.900 0.036 0.000 0.977 129 G CA 0.156 45.272 45.100 0.027 0.000 0.652 129 G HN 0.248 nan 8.290 nan 0.000 0.531 130 I N 2.162 122.767 120.570 0.058 0.000 2.307 130 I HA 0.251 4.421 4.170 0.000 0.000 0.287 130 I C -2.108 174.028 176.117 0.032 0.000 1.054 130 I CA -2.165 59.158 61.300 0.039 0.000 1.218 130 I CB 1.404 39.432 38.000 0.047 0.000 1.398 130 I HN -0.140 nan 8.210 nan 0.000 0.475 131 P HA 0.077 nan 4.420 nan 0.000 0.268 131 P C -0.654 176.653 177.300 0.011 0.000 1.204 131 P CA 0.007 63.117 63.100 0.017 0.000 0.768 131 P CB 0.829 32.539 31.700 0.017 0.000 0.842 132 V N 3.631 123.550 119.914 0.009 0.000 2.540 132 V HA 0.288 4.408 4.120 0.000 0.000 0.302 132 V C -0.210 175.866 176.094 -0.031 0.000 1.035 132 V CA -0.506 61.789 62.300 -0.008 0.000 0.873 132 V CB 2.148 33.979 31.823 0.013 0.000 0.992 132 V HN 0.682 nan 8.190 nan 0.000 0.428 133 C N 5.800 125.067 119.300 -0.054 0.000 2.239 133 C HA 0.809 5.269 4.460 0.000 0.000 0.323 133 C C 0.753 175.672 174.990 -0.119 0.000 1.205 133 C CA -0.613 58.361 59.018 -0.074 0.000 1.584 133 C CB -0.633 27.070 27.740 -0.062 0.000 2.201 133 C HN 1.030 nan 8.230 nan 0.000 0.475 134 A N 5.176 127.879 122.820 -0.194 0.000 2.309 134 A HA 0.373 4.693 4.320 0.000 0.000 0.290 134 A C -0.273 177.181 177.584 -0.216 0.000 1.206 134 A CA -0.075 51.734 52.037 -0.380 0.000 0.850 134 A CB -0.097 18.344 19.000 -0.931 0.000 1.118 134 A HN 1.028 nan 8.150 nan 0.000 0.523 135 H N 3.307 122.235 119.070 -0.237 0.000 2.640 135 H HA 0.579 5.135 4.556 -0.000 0.000 0.297 135 H C -0.116 175.148 175.328 -0.107 0.000 1.073 135 H CA -0.669 55.302 56.048 -0.129 0.000 1.305 135 H CB 0.349 30.068 29.762 -0.072 0.000 1.404 135 H HN 0.739 nan 8.280 nan 0.000 0.459 136 I N 1.671 122.366 120.570 0.210 0.000 3.264 136 I HA 0.787 4.957 4.170 0.000 0.000 0.309 136 I C 0.748 176.959 176.117 0.158 0.000 1.099 136 I CA -0.269 61.104 61.300 0.122 0.000 0.989 136 I CB 1.880 39.915 38.000 0.058 0.000 1.250 136 I HN 0.805 nan 8.210 nan 0.000 0.478 137 G N 1.915 110.773 108.800 0.097 0.000 2.552 137 G HA2 -0.264 3.696 3.960 0.000 0.000 0.267 137 G HA3 -0.264 3.696 3.960 0.000 0.000 0.267 137 G C -0.608 174.330 174.900 0.063 0.000 1.174 137 G CA 0.204 45.347 45.100 0.072 0.000 0.955 137 G HN 0.961 nan 8.290 nan 0.000 0.546 138 L N 2.925 124.180 121.223 0.053 0.000 2.363 138 L HA 0.608 4.948 4.340 0.000 0.000 0.286 138 L C 1.207 178.089 176.870 0.020 0.000 1.106 138 L CA 0.757 55.612 54.840 0.025 0.000 0.859 138 L CB 0.254 42.310 42.059 -0.005 0.000 1.223 138 L HN 1.018 nan 8.230 nan 0.000 0.446 139 T N 3.166 117.690 114.554 -0.051 0.000 2.832 139 T HA 0.411 4.761 4.350 0.000 0.000 0.313 139 T C -1.796 172.845 174.700 -0.098 0.000 1.035 139 T CA -1.823 60.161 62.100 -0.194 0.000 0.950 139 T CB 0.922 69.716 68.868 -0.123 0.000 0.984 139 T HN 0.435 nan 8.240 nan 0.000 0.486 140 P HA -0.134 nan 4.420 nan 0.000 0.218 140 P C 1.491 178.750 177.300 -0.068 0.000 1.146 140 P CA 1.041 64.104 63.100 -0.062 0.000 0.813 140 P CB 0.080 31.769 31.700 -0.018 0.000 0.778 141 Q N -1.204 118.586 119.800 -0.016 0.000 2.364 141 Q HA -0.023 4.317 4.340 0.000 0.000 0.207 141 Q C 1.175 177.152 176.000 -0.037 0.000 0.970 141 Q CA 1.013 56.819 55.803 0.006 0.000 0.888 141 Q CB -0.300 28.579 28.738 0.235 0.000 0.951 141 Q HN 0.204 nan 8.270 nan 0.000 0.469 142 S N -0.283 115.420 115.700 0.004 0.000 2.582 142 S HA 0.053 4.523 4.470 0.000 0.000 0.234 142 S C 1.344 175.914 174.600 -0.049 0.000 0.961 142 S CA -0.222 57.992 58.200 0.023 0.000 0.953 142 S CB 0.638 63.887 63.200 0.082 0.000 0.800 142 S HN 0.193 nan 8.310 nan 0.000 0.471 143 V N 1.258 121.074 119.914 -0.163 0.000 2.380 143 V HA -0.233 3.887 4.120 0.000 0.000 0.251 143 V C 1.464 177.343 176.094 -0.358 0.000 1.063 143 V CA 2.071 64.187 62.300 -0.307 0.000 1.055 143 V CB -0.505 31.031 31.823 -0.479 0.000 0.657 143 V HN 0.634 nan 8.190 nan 0.000 0.455 144 F N 0.525 120.426 119.950 -0.082 0.000 2.325 144 F HA 0.263 4.790 4.527 0.000 0.000 0.299 144 F C 1.550 177.320 175.800 -0.049 0.000 1.090 144 F CA 0.486 58.445 58.000 -0.068 0.000 1.392 144 F CB -0.643 38.306 39.000 -0.085 0.000 1.053 144 F HN 0.230 nan 8.300 nan 0.000 0.521 158 A N 0.634 123.468 122.820 0.024 0.000 1.898 158 A HA -0.017 4.303 4.320 0.000 0.000 0.214 158 A C 2.209 179.810 177.584 0.029 0.000 1.183 158 A CA 2.070 54.122 52.037 0.024 0.000 0.622 158 A CB -0.102 18.910 19.000 0.020 0.000 0.824 158 A HN 0.512 nan 8.150 nan 0.000 0.444 159 Q N 0.096 119.913 119.800 0.029 0.000 2.119 159 Q HA 0.020 4.360 4.340 0.000 0.000 0.201 159 Q C 1.978 178.002 176.000 0.040 0.000 0.972 159 Q CA 1.933 57.754 55.803 0.031 0.000 0.847 159 Q CB -0.612 28.142 28.738 0.027 0.000 0.903 159 Q HN 0.538 nan 8.270 nan 0.000 0.433 160 A N 0.205 123.055 122.820 0.049 0.000 1.902 160 A HA -0.156 4.164 4.320 0.000 0.000 0.217 160 A C 2.034 179.661 177.584 0.072 0.000 1.181 160 A CA 1.509 53.587 52.037 0.069 0.000 0.623 160 A CB -0.903 18.149 19.000 0.087 0.000 0.818 160 A HN 0.483 nan 8.150 nan 0.000 0.443 161 L N -0.915 120.345 121.223 0.063 0.000 2.046 161 L HA -0.132 4.209 4.340 0.000 0.000 0.208 161 L C 2.250 179.151 176.870 0.051 0.000 1.077 161 L CA 1.949 56.824 54.840 0.059 0.000 0.747 161 L CB -0.429 41.659 42.059 0.048 0.000 0.896 161 L HN 0.349 nan 8.230 nan 0.000 0.432 162 L N -0.085 121.163 121.223 0.041 0.000 2.056 162 L HA -0.178 4.162 4.340 0.000 0.000 0.207 162 L C 2.226 179.117 176.870 0.035 0.000 1.078 162 L CA 1.647 56.508 54.840 0.035 0.000 0.749 162 L CB -1.076 41.000 42.059 0.028 0.000 0.901 162 L HN 0.362 nan 8.230 nan 0.000 0.433 163 N N 0.107 118.829 118.700 0.036 0.000 2.120 163 N HA -0.183 4.557 4.740 0.000 0.000 0.188 163 N C 1.491 177.013 175.510 0.019 0.000 1.024 163 N CA 1.565 54.632 53.050 0.029 0.000 0.852 163 N CB -0.470 38.040 38.487 0.038 0.000 1.003 163 N HN 0.400 nan 8.380 nan 0.000 0.424 164 D N 0.919 121.340 120.400 0.035 0.000 2.104 164 D HA -0.099 4.541 4.640 0.000 0.000 0.194 164 D C 1.857 178.218 176.300 0.102 0.000 0.994 164 D CA 1.393 55.413 54.000 0.034 0.000 0.830 164 D CB -0.438 40.402 40.800 0.066 0.000 0.959 164 D HN 0.239 nan 8.370 nan 0.000 0.452 165 A N 1.009 123.886 122.820 0.095 0.000 1.883 165 A HA -0.220 4.100 4.320 0.000 0.000 0.217 165 A C 2.339 179.968 177.584 0.075 0.000 1.186 165 A CA 2.037 54.130 52.037 0.095 0.000 0.624 165 A CB -0.546 18.486 19.000 0.054 0.000 0.822 165 A HN 0.171 nan 8.150 nan 0.000 0.444 166 K N -0.515 119.909 120.400 0.041 0.000 2.057 166 K HA 0.025 4.345 4.320 0.000 0.000 0.207 166 K C 2.493 179.098 176.600 0.009 0.000 1.049 166 K CA 1.250 57.552 56.287 0.024 0.000 0.931 166 K CB -1.340 31.169 32.500 0.015 0.000 0.714 166 K HN 0.745 nan 8.250 nan 0.000 0.440 167 A N 0.958 123.759 122.820 -0.031 0.000 1.908 167 A HA -0.239 4.081 4.320 0.000 0.000 0.218 167 A C 2.182 179.696 177.584 -0.117 0.000 1.181 167 A CA 1.773 53.750 52.037 -0.101 0.000 0.627 167 A CB -0.779 18.109 19.000 -0.187 0.000 0.818 167 A HN 0.552 nan 8.150 nan 0.000 0.445 168 H N -0.882 118.173 119.070 -0.025 0.000 2.357 168 H HA -0.121 4.435 4.556 0.000 0.000 0.301 168 H C 1.996 177.319 175.328 -0.009 0.000 1.082 168 H CA 1.808 57.842 56.048 -0.023 0.000 1.342 168 H CB -0.314 29.427 29.762 -0.036 0.000 1.389 168 H HN 0.589 nan 8.280 nan 0.000 0.511 169 D N 0.682 121.152 120.400 0.117 0.000 2.104 169 D HA -0.138 4.502 4.640 0.000 0.000 0.194 169 D C 1.542 177.868 176.300 0.043 0.000 0.994 169 D CA 1.275 55.313 54.000 0.064 0.000 0.830 169 D CB -0.118 40.709 40.800 0.044 0.000 0.959 169 D HN 0.195 nan 8.370 nan 0.000 0.452 170 D N -0.291 120.127 120.400 0.029 0.000 2.178 170 D HA -0.061 4.579 4.640 0.000 0.000 0.201 170 D C 1.792 178.104 176.300 0.021 0.000 0.980 170 D CA 1.254 55.264 54.000 0.017 0.000 0.842 170 D CB -0.443 40.360 40.800 0.005 0.000 0.948 170 D HN 0.326 nan 8.370 nan 0.000 0.472 171 A N -0.258 122.577 122.820 0.025 0.000 2.209 171 A HA 0.315 4.635 4.320 0.000 0.000 0.212 171 A C 1.738 179.353 177.584 0.052 0.000 1.158 171 A CA 1.357 53.416 52.037 0.036 0.000 0.742 171 A CB -0.202 18.817 19.000 0.032 0.000 0.790 171 A HN 0.293 nan 8.150 nan 0.000 0.472 172 G N -2.316 106.513 108.800 0.050 0.000 2.138 172 G HA2 0.184 4.144 3.960 0.000 0.000 0.193 172 G HA3 0.184 4.144 3.960 0.000 0.000 0.193 172 G C 0.330 175.258 174.900 0.047 0.000 0.998 172 G CA 0.081 45.206 45.100 0.042 0.000 0.668 172 G HN 1.545 nan 8.290 nan 0.000 0.516 173 A N 0.078 122.935 122.820 0.062 0.000 2.540 173 A HA 0.678 4.998 4.320 0.000 0.000 0.239 173 A C 1.741 179.337 177.584 0.021 0.000 1.061 173 A CA 1.197 53.261 52.037 0.045 0.000 0.758 173 A CB 0.397 19.426 19.000 0.048 0.000 0.991 173 A HN 1.831 nan 8.150 nan 0.000 0.502 174 A N 2.521 125.346 122.820 0.009 0.000 1.929 174 A HA 0.389 4.709 4.320 0.000 0.000 0.216 174 A C 0.762 178.342 177.584 -0.006 0.000 1.176 174 A CA 1.619 53.658 52.037 0.003 0.000 0.628 174 A CB -0.096 18.906 19.000 0.003 0.000 0.816 174 A HN 1.100 nan 8.150 nan 0.000 0.444 175 V N -0.930 118.973 119.914 -0.019 0.000 3.012 175 V HA 0.416 4.536 4.120 0.000 0.000 0.307 175 V C -1.215 174.848 176.094 -0.051 0.000 1.166 175 V CA -0.675 61.606 62.300 -0.030 0.000 0.974 175 V CB 2.089 33.890 31.823 -0.036 0.000 1.040 175 V HN -0.039 nan 8.190 nan 0.000 0.428 176 V N 4.667 124.551 119.914 -0.049 0.000 2.409 176 V HA 0.533 4.653 4.120 0.000 0.000 0.291 176 V C -0.177 175.872 176.094 -0.075 0.000 1.020 176 V CA -0.253 62.006 62.300 -0.067 0.000 0.848 176 V CB 1.534 33.337 31.823 -0.034 0.000 0.990 176 V HN 0.722 nan 8.190 nan 0.000 0.430 180 C N 2.548 121.765 119.300 -0.138 0.000 3.690 180 C HA -0.087 4.373 4.460 0.000 0.000 0.295 180 C C 0.083 175.043 174.990 -0.049 0.000 1.283 180 C CA 0.533 59.502 59.018 -0.081 0.000 2.212 180 C CB -2.624 25.024 27.740 -0.153 0.000 1.407 180 C HN 0.418 nan 8.230 nan 0.000 0.595 181 V N 0.315 120.247 119.914 0.029 0.000 2.680 181 V HA 0.790 4.910 4.120 0.000 0.000 0.309 181 V C 0.703 176.847 176.094 0.084 0.000 1.052 181 V CA -0.113 62.204 62.300 0.028 0.000 0.908 181 V CB 1.697 33.532 31.823 0.021 0.000 1.001 181 V HN 0.861 nan 8.190 nan 0.000 0.431 182 L N 3.197 124.457 121.223 0.063 0.000 2.640 182 L HA 0.477 4.817 4.340 0.000 0.000 0.280 182 L C 1.835 178.750 176.870 0.075 0.000 1.229 182 L CA 0.859 55.752 54.840 0.088 0.000 0.919 182 L CB -1.530 40.560 42.059 0.053 0.000 1.168 182 L HN 1.270 nan 8.230 nan 0.000 0.496 183 A N 2.517 125.388 122.820 0.084 0.000 1.884 183 A HA -0.113 4.207 4.320 0.000 0.000 0.219 183 A C 2.431 180.034 177.584 0.031 0.000 1.197 183 A CA 2.906 54.972 52.037 0.049 0.000 0.637 183 A CB -0.955 18.067 19.000 0.036 0.000 0.827 183 A HN 1.844 nan 8.150 nan 0.000 0.450 184 E N -0.840 119.379 120.200 0.031 0.000 2.110 184 E HA -0.068 4.282 4.350 0.000 0.000 0.193 184 E C 1.960 178.572 176.600 0.021 0.000 0.988 184 E CA 1.522 57.936 56.400 0.022 0.000 0.804 184 E CB -0.802 28.911 29.700 0.022 0.000 0.745 184 E HN 0.603 nan 8.360 nan 0.000 0.458 185 L N 0.487 121.725 121.223 0.026 0.000 2.017 185 L HA 0.135 4.475 4.340 0.000 0.000 0.208 185 L C 2.801 179.683 176.870 0.020 0.000 1.073 185 L CA 2.271 57.125 54.840 0.023 0.000 0.745 185 L CB -0.867 41.207 42.059 0.025 0.000 0.894 185 L HN 0.342 nan 8.230 nan 0.000 0.432 186 A N -0.395 122.438 122.820 0.021 0.000 1.883 186 A HA -0.310 4.010 4.320 0.000 0.000 0.217 186 A C 2.458 180.048 177.584 0.010 0.000 1.186 186 A CA 2.181 54.227 52.037 0.014 0.000 0.624 186 A CB -0.723 18.285 19.000 0.013 0.000 0.822 186 A HN 0.530 nan 8.150 nan 0.000 0.444 187 K N -0.074 120.332 120.400 0.010 0.000 2.032 187 K HA -0.241 4.080 4.320 0.000 0.000 0.209 187 K C 2.183 178.788 176.600 0.008 0.000 1.048 187 K CA 2.019 58.310 56.287 0.006 0.000 0.927 187 K CB -0.227 32.276 32.500 0.006 0.000 0.712 187 K HN 0.454 nan 8.250 nan 0.000 0.441 188 K N 0.334 120.740 120.400 0.011 0.000 2.026 188 K HA -0.125 4.195 4.320 0.000 0.000 0.208 188 K C 1.936 178.543 176.600 0.012 0.000 1.048 188 K CA 1.548 57.842 56.287 0.011 0.000 0.929 188 K CB -0.049 32.459 32.500 0.013 0.000 0.713 188 K HN 0.041 nan 8.250 nan 0.000 0.439 189 V N 1.155 121.077 119.914 0.013 0.000 2.287 189 V HA -0.283 3.837 4.120 0.000 0.000 0.248 189 V C 2.210 178.311 176.094 0.010 0.000 1.053 189 V CA 2.419 64.728 62.300 0.014 0.000 1.027 189 V CB -0.719 31.113 31.823 0.016 0.000 0.646 189 V HN 0.509 nan 8.190 nan 0.000 0.447 190 T N -0.360 114.198 114.554 0.006 0.000 2.759 190 T HA -0.215 4.135 4.350 0.000 0.000 0.269 190 T C 1.713 176.416 174.700 0.004 0.000 1.042 190 T CA 1.748 63.850 62.100 0.003 0.000 1.140 190 T CB -0.267 68.600 68.868 -0.001 0.000 0.864 190 T HN 0.634 nan 8.240 nan 0.000 0.455 191 E N 0.241 120.444 120.200 0.005 0.000 2.285 191 E HA -0.024 4.326 4.350 0.000 0.000 0.194 191 E C 2.165 178.769 176.600 0.007 0.000 0.997 191 E CA 0.906 57.309 56.400 0.005 0.000 0.845 191 E CB -0.006 29.697 29.700 0.005 0.000 0.782 191 E HN 0.403 nan 8.360 nan 0.000 0.491 192 T N 0.805 115.365 114.554 0.009 0.000 2.939 192 T HA -0.012 4.338 4.350 0.000 0.000 0.254 192 T C 1.081 175.788 174.700 0.012 0.000 1.041 192 T CA 0.547 62.653 62.100 0.011 0.000 1.142 192 T CB 0.009 68.885 68.868 0.013 0.000 0.874 192 T HN 0.089 nan 8.240 nan 0.000 0.452 193 V N 1.526 121.448 119.914 0.013 0.000 2.834 193 V HA 0.472 4.592 4.120 0.000 0.000 0.301 193 V C 1.458 177.558 176.094 0.011 0.000 1.066 193 V CA -0.118 62.191 62.300 0.015 0.000 1.052 193 V CB 1.315 33.149 31.823 0.019 0.000 1.021 193 V HN 0.357 nan 8.190 nan 0.000 0.480 194 S N 1.897 117.605 115.700 0.012 0.000 2.436 194 S HA -0.039 4.431 4.470 0.000 0.000 0.228 194 S C 1.014 175.618 174.600 0.007 0.000 1.014 194 S CA 0.437 58.642 58.200 0.009 0.000 0.950 194 S CB -0.847 62.359 63.200 0.010 0.000 0.784 194 S HN 1.435 nan 8.310 nan 0.000 0.504 195 C N 1.564 120.869 119.300 0.008 0.000 2.520 195 C HA 0.735 5.195 4.460 0.000 0.000 0.376 195 C C -2.731 172.258 174.990 -0.001 0.000 1.268 195 C CA -2.607 56.413 59.018 0.004 0.000 2.414 195 C CB 0.115 27.859 27.740 0.006 0.000 2.521 195 C HN 0.221 nan 8.230 nan 0.000 0.618 196 P HA 0.280 nan 4.420 nan 0.000 0.271 196 P C 0.036 177.328 177.300 -0.015 0.000 1.216 196 P CA 0.596 63.691 63.100 -0.009 0.000 0.776 196 P CB 0.503 32.197 31.700 -0.011 0.000 0.881 197 T N 0.555 115.100 114.554 -0.016 0.000 2.888 197 T HA 0.678 5.028 4.350 0.000 0.000 0.284 197 T C -0.260 174.424 174.700 -0.026 0.000 1.017 197 T CA -0.710 61.377 62.100 -0.022 0.000 1.022 197 T CB 0.597 69.455 68.868 -0.017 0.000 1.013 197 T HN 0.061 nan 8.240 nan 0.000 0.465 198 I N 1.749 122.296 120.570 -0.038 0.000 2.509 198 I HA 0.680 4.850 4.170 0.000 0.000 0.293 198 I C 0.643 176.732 176.117 -0.046 0.000 1.020 198 I CA -0.589 60.690 61.300 -0.036 0.000 1.088 198 I CB 1.463 39.436 38.000 -0.046 0.000 1.267 198 I HN 1.056 nan 8.210 nan 0.000 0.430 199 G N 5.260 114.047 108.800 -0.021 0.000 2.533 199 G HA2 0.793 4.753 3.960 0.000 0.000 0.304 199 G HA3 0.793 4.753 3.960 0.000 0.000 0.304 199 G C -1.560 173.335 174.900 -0.008 0.000 1.263 199 G CA -0.523 44.558 45.100 -0.031 0.000 0.964 199 G HN 0.536 nan 8.290 nan 0.000 0.479 200 I N 0.682 121.221 120.570 -0.052 0.000 2.531 200 I HA 0.503 4.673 4.170 0.000 0.000 0.283 200 I C 0.702 176.669 176.117 -0.251 0.000 1.083 200 I CA 0.304 61.567 61.300 -0.061 0.000 1.071 200 I CB 1.054 39.021 38.000 -0.054 0.000 1.210 200 I HN 1.261 nan 8.210 nan 0.000 0.450 201 G N 4.778 113.473 108.800 -0.174 0.000 2.176 201 G HA2 -0.254 3.706 3.960 0.000 0.000 0.252 201 G HA3 -0.254 3.706 3.960 0.000 0.000 0.252 201 G C 0.477 175.393 174.900 0.027 0.000 1.024 201 G CA 0.429 45.422 45.100 -0.178 0.000 0.755 201 G HN 1.198 nan 8.290 nan 0.000 0.507 202 A N -0.885 121.934 122.820 -0.002 0.000 2.469 202 A HA 0.760 5.080 4.320 0.000 0.000 0.245 202 A C 1.780 179.373 177.584 0.015 0.000 1.221 202 A CA 1.384 53.435 52.037 0.023 0.000 0.946 202 A CB 0.244 19.239 19.000 -0.008 0.000 1.049 202 A HN 2.571 nan 8.150 nan 0.000 0.529 203 G N -1.749 107.044 108.800 -0.012 0.000 2.631 203 G HA2 0.294 4.255 3.960 0.000 0.000 0.504 203 G HA3 0.294 4.255 3.960 0.000 0.000 0.504 203 G C 0.659 175.525 174.900 -0.056 0.000 1.306 203 G CA -0.277 44.802 45.100 -0.034 0.000 0.897 203 G HN 1.367 nan 8.290 nan 0.000 0.520 204 A N -1.162 121.624 122.820 -0.056 0.000 2.238 204 A HA 0.369 4.689 4.320 0.000 0.000 0.210 204 A C 1.381 178.948 177.584 -0.029 0.000 1.179 204 A CA 1.506 53.510 52.037 -0.054 0.000 0.827 204 A CB 0.070 19.037 19.000 -0.054 0.000 0.856 204 A HN 0.570 nan 8.150 nan 0.000 0.488 205 D N 0.119 120.507 120.400 -0.019 0.000 2.352 205 D HA 0.120 4.760 4.640 0.000 0.000 0.236 205 D C 0.030 176.324 176.300 -0.010 0.000 1.148 205 D CA 0.206 54.199 54.000 -0.011 0.000 0.844 205 D CB -0.218 40.578 40.800 -0.006 0.000 0.933 205 D HN 0.327 nan 8.370 nan 0.000 0.507 206 C N 0.286 119.579 119.300 -0.013 0.000 2.347 206 C HA 0.159 4.619 4.460 0.000 0.000 0.366 206 C C 1.817 176.800 174.990 -0.011 0.000 1.241 206 C CA -0.794 58.217 59.018 -0.011 0.000 2.360 206 C CB 1.446 29.179 27.740 -0.013 0.000 2.290 206 C HN 0.292 nan 8.230 nan 0.000 0.587 207 D N -0.003 120.389 120.400 -0.012 0.000 2.363 207 D HA 0.206 4.846 4.640 0.000 0.000 0.220 207 D C 0.717 177.008 176.300 -0.015 0.000 0.994 207 D CA 0.808 54.800 54.000 -0.013 0.000 0.890 207 D CB 0.205 40.998 40.800 -0.012 0.000 0.906 207 D HN 0.807 nan 8.370 nan 0.000 0.530 208 G N -0.620 108.173 108.800 -0.011 0.000 2.550 208 G HA2 0.410 4.370 3.960 0.000 0.000 0.293 208 G HA3 0.410 4.370 3.960 0.000 0.000 0.293 208 G C -1.607 173.304 174.900 0.018 0.000 1.402 208 G CA -0.568 44.528 45.100 -0.006 0.000 0.784 208 G HN -0.216 nan 8.290 nan 0.000 0.482 209 Q N -1.132 118.699 119.800 0.051 0.000 2.451 209 Q HA 0.768 5.108 4.340 0.000 0.000 0.281 209 Q C -1.193 174.924 176.000 0.195 0.000 1.099 209 Q CA -0.889 54.997 55.803 0.138 0.000 0.806 209 Q CB 2.617 31.499 28.738 0.240 0.000 1.419 209 Q HN 0.917 nan 8.270 nan 0.000 0.427 210 V N 1.533 121.573 119.914 0.210 0.000 3.049 210 V HA 0.727 4.847 4.120 0.000 0.000 0.309 210 V C -1.753 174.445 176.094 0.175 0.000 1.148 210 V CA -0.558 61.842 62.300 0.165 0.000 0.990 210 V CB 2.325 34.178 31.823 0.050 0.000 1.039 210 V HN 0.669 nan 8.190 nan 0.000 0.430 211 L N 4.574 125.826 121.223 0.049 0.000 2.465 211 L HA 0.585 4.925 4.340 0.000 0.000 0.257 211 L C -0.394 176.464 176.870 -0.020 0.000 0.988 211 L CA -0.806 54.053 54.840 0.032 0.000 0.827 211 L CB 2.265 44.261 42.059 -0.105 0.000 1.397 211 L HN 0.483 nan 8.230 nan 0.000 0.410 218 G N 1.264 110.039 108.800 -0.042 0.000 2.221 218 G HA2 -0.282 3.678 3.960 0.000 0.000 0.265 218 G HA3 -0.282 3.678 3.960 0.000 0.000 0.265 218 G C 0.689 175.544 174.900 -0.074 0.000 1.041 218 G CA 0.429 45.514 45.100 -0.025 0.000 0.807 218 G HN 0.209 nan 8.290 nan 0.000 0.502 219 I N -0.792 119.664 120.570 -0.191 0.000 2.394 219 I HA 0.121 4.291 4.170 0.000 0.000 0.251 219 I C 1.529 177.438 176.117 -0.346 0.000 1.136 219 I CA 0.521 61.620 61.300 -0.334 0.000 1.425 219 I CB -0.947 36.746 38.000 -0.513 0.000 1.079 219 I HN 0.270 nan 8.210 nan 0.000 0.425 220 F N 3.042 123.008 119.950 0.026 0.000 2.385 220 F HA 0.360 4.887 4.527 -0.000 0.000 0.336 220 F C -1.356 174.447 175.800 0.004 0.000 1.100 220 F CA -2.116 55.894 58.000 0.016 0.000 1.116 220 F CB -0.147 38.859 39.000 0.010 0.000 1.166 220 F HN -0.073 nan 8.300 nan 0.000 0.511 221 P HA 0.445 nan 4.420 nan 0.000 0.274 221 P C 0.073 177.426 177.300 0.088 0.000 1.256 221 P CA -0.009 63.152 63.100 0.101 0.000 0.795 221 P CB 0.928 32.676 31.700 0.080 0.000 1.038 222 G N -1.527 107.303 108.800 0.050 0.000 2.760 222 G HA2 0.203 4.163 3.960 0.000 0.000 0.246 222 G HA3 0.203 4.163 3.960 0.000 0.000 0.246 222 G C -0.281 174.634 174.900 0.026 0.000 1.359 222 G CA -0.161 44.958 45.100 0.031 0.000 0.861 222 G HN 0.749 nan 8.290 nan 0.000 0.541 223 K N -0.480 119.925 120.400 0.009 0.000 2.298 223 K HA 0.880 5.200 4.320 0.000 0.000 0.280 223 K C 1.144 177.738 176.600 -0.010 0.000 1.032 223 K CA 1.435 57.722 56.287 -0.001 0.000 0.958 223 K CB -0.333 nan 32.500 nan 0.000 0.978 223 K HN 2.422 nan 8.250 nan 0.000 0.472 224 T N 0.762 115.308 114.554 -0.013 0.000 2.903 224 T HA 0.529 4.880 4.350 0.000 0.000 0.314 224 T C 0.887 175.529 174.700 -0.097 0.000 1.078 224 T CA 0.219 62.298 62.100 -0.035 0.000 1.114 224 T CB 0.004 68.855 68.868 -0.028 0.000 0.987 224 T HN 1.510 nan 8.240 nan 0.000 0.548 225 A N 1.537 124.242 122.820 -0.192 0.000 2.475 225 A HA 0.527 4.847 4.320 0.000 0.000 0.239 225 A C 2.067 179.444 177.584 -0.344 0.000 1.087 225 A CA 0.712 52.543 52.037 -0.343 0.000 0.779 225 A CB -0.611 17.991 19.000 -0.663 0.000 1.036 225 A HN 1.473 nan 8.150 nan 0.000 0.506 226 K N 0.509 120.744 120.400 -0.274 0.000 2.103 226 K HA -0.104 4.216 4.320 0.000 0.000 0.207 226 K C 1.197 177.741 176.600 -0.094 0.000 1.048 226 K CA 2.217 58.420 56.287 -0.141 0.000 0.930 226 K CB -1.155 31.300 32.500 -0.074 0.000 0.716 226 K HN 1.227 nan 8.250 nan 0.000 0.444 227 F N -0.627 119.348 119.950 0.041 0.000 2.797 227 F HA 0.418 4.945 4.527 -0.000 0.000 0.302 227 F C 0.319 176.235 175.800 0.192 0.000 1.130 227 F CA -1.011 57.034 58.000 0.075 0.000 1.387 227 F CB -0.575 38.444 39.000 0.031 0.000 1.107 227 F HN -0.154 nan 8.300 nan 0.000 0.577 228 V N 1.798 121.673 119.914 -0.065 0.000 2.532 228 V HA 0.335 4.455 4.120 0.000 0.000 0.295 228 V C -0.221 175.894 176.094 0.035 0.000 1.041 228 V CA -1.115 61.210 62.300 0.042 0.000 0.926 228 V CB 1.701 33.456 31.823 -0.115 0.000 0.992 228 V HN 0.240 nan 8.190 nan 0.000 0.457 229 K N 3.228 123.589 120.400 -0.064 0.000 2.270 229 K HA 0.370 4.690 4.320 0.000 0.000 0.255 229 K C -0.425 175.996 176.600 -0.298 0.000 0.936 229 K CA -0.742 55.404 56.287 -0.235 0.000 0.809 229 K CB 1.266 33.427 32.500 -0.566 0.000 1.131 229 K HN 0.673 nan 8.250 nan 0.000 0.427 230 N N 4.556 123.110 118.700 -0.242 0.000 2.402 230 N HA 0.095 4.835 4.740 0.000 0.000 0.252 230 N C -1.079 174.283 175.510 -0.246 0.000 1.118 230 N CA 0.066 53.025 53.050 -0.153 0.000 0.945 230 N CB -0.121 38.319 38.487 -0.077 0.000 1.147 230 N HN 0.373 nan 8.380 nan 0.000 0.495 234 G N 2.495 111.222 108.800 -0.121 0.000 2.175 234 G HA2 -0.228 3.732 3.960 0.000 0.000 0.244 234 G HA3 -0.228 3.732 3.960 0.000 0.000 0.244 234 G C -0.648 173.941 174.900 -0.518 0.000 0.982 234 G CA 0.408 45.334 45.100 -0.289 0.000 0.641 234 G HN 0.670 nan 8.290 nan 0.000 0.527 235 H N -1.236 117.848 119.070 0.023 0.000 2.747 235 H HA 0.596 5.152 4.556 0.000 0.000 0.371 235 H C 0.272 175.610 175.328 0.018 0.000 1.161 235 H CA -0.425 55.640 56.048 0.028 0.000 1.167 235 H CB 1.981 31.770 29.762 0.046 0.000 1.732 235 H HN 0.012 nan 8.280 nan 0.000 0.544 236 D N 0.069 120.550 120.400 0.134 0.000 2.360 236 D HA 0.045 4.685 4.640 0.000 0.000 0.210 236 D C -0.273 176.064 176.300 0.062 0.000 1.047 236 D CA 0.301 54.344 54.000 0.072 0.000 0.854 236 D CB 0.526 41.356 40.800 0.049 0.000 0.936 236 D HN 0.472 nan 8.370 nan 0.000 0.514 237 S N -2.382 113.364 115.700 0.077 0.000 2.607 237 S HA 0.304 4.774 4.470 0.000 0.000 0.273 237 S C 0.830 175.455 174.600 0.042 0.000 1.148 237 S CA -0.647 57.580 58.200 0.045 0.000 0.833 237 S CB 1.462 64.677 63.200 0.026 0.000 1.130 237 S HN -0.212 nan 8.310 nan 0.000 0.470 238 V N 1.476 121.410 119.914 0.034 0.000 2.427 238 V HA -0.162 3.958 4.120 0.000 0.000 0.248 238 V C 2.672 178.770 176.094 0.006 0.000 1.051 238 V CA 2.209 64.531 62.300 0.037 0.000 1.048 238 V CB -1.216 30.662 31.823 0.092 0.000 0.666 238 V HN 0.870 nan 8.190 nan 0.000 0.456 239 Q N 0.360 120.158 119.800 -0.002 0.000 2.061 239 Q HA -0.147 4.193 4.340 0.000 0.000 0.204 239 Q C 2.347 178.316 176.000 -0.051 0.000 0.984 239 Q CA 2.162 57.951 55.803 -0.023 0.000 0.846 239 Q CB -0.660 28.066 28.738 -0.020 0.000 0.902 239 Q HN 0.657 nan 8.270 nan 0.000 0.421 240 A N 0.320 123.113 122.820 -0.046 0.000 1.930 240 A HA -0.012 4.309 4.320 0.000 0.000 0.217 240 A C 2.235 179.635 177.584 -0.307 0.000 1.175 240 A CA 1.431 53.405 52.037 -0.105 0.000 0.627 240 A CB -0.892 18.118 19.000 0.016 0.000 0.815 240 A HN 0.376 nan 8.150 nan 0.000 0.443 241 A N -0.397 122.299 122.820 -0.206 0.000 1.877 241 A HA -0.038 4.282 4.320 0.000 0.000 0.216 241 A C 2.222 179.694 177.584 -0.187 0.000 1.186 241 A CA 1.907 53.823 52.037 -0.201 0.000 0.620 241 A CB -0.948 18.052 19.000 -0.000 0.000 0.822 241 A HN 0.389 nan 8.150 nan 0.000 0.443 242 V N -0.058 119.771 119.914 -0.141 0.000 2.358 242 V HA -0.241 3.879 4.120 0.000 0.000 0.246 242 V C 2.613 178.625 176.094 -0.136 0.000 1.047 242 V CA 2.110 64.331 62.300 -0.132 0.000 1.035 242 V CB -0.826 30.948 31.823 -0.083 0.000 0.658 242 V HN 0.505 nan 8.190 nan 0.000 0.452 243 R N 0.102 120.518 120.500 -0.139 0.000 2.105 243 R HA -0.139 4.201 4.340 0.000 0.000 0.239 243 R C 2.403 178.604 176.300 -0.164 0.000 1.135 243 R CA 1.480 57.503 56.100 -0.128 0.000 0.967 243 R CB -0.549 29.693 30.300 -0.097 0.000 0.861 243 R HN 0.547 nan 8.270 nan 0.000 0.442 244 A N 0.370 123.055 122.820 -0.225 0.000 1.930 244 A HA -0.207 4.113 4.320 0.000 0.000 0.217 244 A C 1.952 179.368 177.584 -0.280 0.000 1.175 244 A CA 1.079 53.022 52.037 -0.156 0.000 0.627 244 A CB -0.628 18.277 19.000 -0.159 0.000 0.815 244 A HN 0.471 nan 8.150 nan 0.000 0.443 245 Y N 0.799 120.636 120.300 -0.771 0.000 2.114 245 Y HA -0.185 4.365 4.550 -0.000 0.000 0.284 245 Y C 2.240 177.789 175.900 -0.585 0.000 1.143 245 Y CA 2.016 59.326 58.100 -1.317 0.000 1.135 245 Y CB -0.540 37.117 38.460 -1.339 0.000 0.980 245 Y HN 0.045 nan 8.280 nan 0.000 0.499 246 V N 0.926 120.543 119.914 -0.495 0.000 2.332 246 V HA -0.351 3.769 4.120 0.000 0.000 0.248 246 V C 2.737 178.652 176.094 -0.299 0.000 1.055 246 V CA 1.976 64.032 62.300 -0.407 0.000 1.038 246 V CB -1.709 30.000 31.823 -0.191 0.000 0.651 246 V HN 0.602 nan 8.190 nan 0.000 0.450 247 A N -0.763 121.934 122.820 -0.205 0.000 1.930 247 A HA -0.207 4.113 4.320 0.000 0.000 0.217 247 A C 2.221 179.759 177.584 -0.077 0.000 1.175 247 A CA 1.705 53.678 52.037 -0.107 0.000 0.627 247 A CB -0.374 18.595 19.000 -0.052 0.000 0.815 247 A HN 0.619 nan 8.150 nan 0.000 0.443 248 E N -0.403 119.748 120.200 -0.081 0.000 2.072 248 E HA -0.084 4.266 4.350 0.000 0.000 0.190 248 E C 2.042 178.653 176.600 0.019 0.000 0.982 248 E CA 1.082 57.511 56.400 0.048 0.000 0.803 248 E CB -0.222 29.624 29.700 0.243 0.000 0.755 248 E HN 0.384 nan 8.360 nan 0.000 0.453 249 V N 1.760 121.586 119.914 -0.145 0.000 2.332 249 V HA -0.279 3.841 4.120 0.000 0.000 0.248 249 V C 2.130 178.177 176.094 -0.079 0.000 1.055 249 V CA 1.842 64.071 62.300 -0.119 0.000 1.038 249 V CB -0.322 31.288 31.823 -0.355 0.000 0.651 249 V HN 0.182 nan 8.190 nan 0.000 0.450 250 K N -0.195 120.143 120.400 -0.102 0.000 2.217 250 K HA 0.028 4.348 4.320 0.000 0.000 0.202 250 K C 2.015 178.598 176.600 -0.029 0.000 1.051 250 K CA 1.156 57.405 56.287 -0.063 0.000 0.952 250 K CB -0.228 32.230 32.500 -0.070 0.000 0.736 250 K HN 0.483 nan 8.250 nan 0.000 0.453 251 A N 0.659 123.471 122.820 -0.012 0.000 2.178 251 A HA -0.032 4.288 4.320 0.000 0.000 0.211 251 A C 0.607 178.204 177.584 0.020 0.000 1.157 251 A CA 0.290 52.333 52.037 0.010 0.000 0.780 251 A CB 0.086 19.102 19.000 0.026 0.000 0.828 251 A HN 0.071 nan 8.150 nan 0.000 0.476 252 K N -1.565 118.848 120.400 0.021 0.000 3.291 252 K HA -0.156 4.164 4.320 0.000 0.000 0.290 252 K C 1.011 177.639 176.600 0.046 0.000 1.235 252 K CA 1.551 57.851 56.287 0.023 0.000 0.848 252 K CB -3.219 29.285 32.500 0.007 0.000 1.295 252 K HN 1.197 nan 8.250 nan 0.000 0.497 253 T N -3.463 111.146 114.554 0.092 0.000 3.057 253 T HA 0.367 4.717 4.350 0.000 0.000 0.254 253 T C 0.376 175.201 174.700 0.208 0.000 1.094 253 T CA 0.529 62.706 62.100 0.128 0.000 1.088 253 T CB -0.022 68.929 68.868 0.138 0.000 0.934 253 T HN 0.472 nan 8.240 nan 0.000 0.497 254 F N 3.706 123.716 119.950 0.101 0.000 2.529 254 F HA 0.611 5.138 4.527 -0.000 0.000 0.320 254 F C -2.805 173.046 175.800 0.085 0.000 1.118 254 F CA -2.701 55.384 58.000 0.142 0.000 0.915 254 F CB 2.004 41.148 39.000 0.240 0.000 1.161 254 F HN -0.193 nan 8.300 nan 0.000 0.445 255 P HA 0.370 nan 4.420 nan 0.000 0.276 255 P C -1.320 175.838 177.300 -0.235 0.000 1.244 255 P CA -0.266 62.114 63.100 -1.199 0.000 0.801 255 P CB 1.507 32.690 31.700 -0.861 0.000 1.006 256 A N 1.459 124.368 122.820 0.148 0.000 2.247 256 A HA 0.588 4.908 4.320 0.000 0.000 0.313 256 A C 1.679 179.220 177.584 -0.072 0.000 1.109 256 A CA 0.045 52.110 52.037 0.048 0.000 0.890 256 A CB -0.164 18.881 19.000 0.074 0.000 1.239 256 A HN 0.490 nan 8.150 nan 0.000 0.506 257 A N -0.273 122.493 122.820 -0.090 0.000 1.927 257 A HA -0.228 4.092 4.320 0.000 0.000 0.220 257 A C 1.749 179.233 177.584 -0.168 0.000 1.185 257 A CA 2.215 54.190 52.037 -0.103 0.000 0.639 257 A CB -0.998 17.956 19.000 -0.077 0.000 0.820 257 A HN 0.942 nan 8.150 nan 0.000 0.451 258 E N -0.810 119.225 120.200 -0.275 0.000 2.338 258 E HA -0.214 4.136 4.350 0.000 0.000 0.197 258 E C 0.896 177.232 176.600 -0.440 0.000 1.007 258 E CA 1.438 57.617 56.400 -0.368 0.000 0.849 258 E CB -0.526 28.904 29.700 -0.450 0.000 0.774 258 E HN 0.883 nan 8.360 nan 0.000 0.506 259 H N 0.147 119.140 119.070 -0.127 0.000 2.520 259 H HA 0.365 4.921 4.556 0.000 0.000 0.284 259 H C -0.015 175.175 175.328 -0.231 0.000 1.037 259 H CA -0.392 55.568 56.048 -0.147 0.000 1.168 259 H CB 0.270 29.949 29.762 -0.138 0.000 1.497 259 H HN 0.081 nan 8.280 nan 0.000 0.547 260 I N -0.167 120.287 120.570 -0.193 0.000 2.797 260 I HA 0.271 4.441 4.170 0.000 0.000 0.307 260 I C -0.473 175.470 176.117 -0.290 0.000 1.033 260 I CA -0.989 60.188 61.300 -0.206 0.000 1.071 260 I CB 1.767 39.717 38.000 -0.084 0.000 1.255 260 I HN -0.052 nan 8.210 nan 0.000 0.445 261 F N 0.000 119.979 119.950 0.048 0.000 2.286 261 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 261 F CA 0.000 58.025 58.000 0.042 0.000 1.383 261 F CB 0.000 39.027 39.000 0.045 0.000 1.145 261 F HN 0.000 nan 8.300 nan 0.000 0.574