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 2ce3_1_I DATA FIRST_RESID 15 DATA SEQUENCE SLTDSVYERL LSERIIFLGS EVNDEIANRL CAQILLLAAE DASKDISLYI DATA SEQUENCE NSPGGSISAG MAIYDTMVLA PCDIATYAMG MAASMGEFLL AAGTKGKRYA DATA SEQUENCE LPHARILMHQ PXXXXXXXXX XIAIQAEQFA VIKKEMFRLN AEFTGQPIER DATA SEQUENCE IEADSDRDRW FTAAEALEYG FVDHIIT 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 15 S HA 0.000 nan 4.470 nan 0.000 0.327 15 S C 0.000 174.582 174.600 -0.031 0.000 1.055 15 S CA 0.000 58.190 58.200 -0.016 0.000 1.107 15 S CB 0.000 63.194 63.200 -0.011 0.000 0.593 16 L N 1.966 123.162 121.223 -0.046 0.000 2.010 16 L HA -0.153 4.186 4.340 -0.001 0.000 0.219 16 L C 2.309 179.109 176.870 -0.116 0.000 1.077 16 L CA 2.994 57.790 54.840 -0.073 0.000 0.773 16 L CB -1.620 40.394 42.059 -0.074 0.000 0.892 16 L HN 1.038 nan 8.230 nan 0.000 0.436 17 T N -0.348 114.138 114.554 -0.114 0.000 2.699 17 T HA -0.201 4.149 4.350 -0.001 0.000 0.268 17 T C 1.437 176.041 174.700 -0.159 0.000 1.036 17 T CA 1.785 63.779 62.100 -0.176 0.000 1.147 17 T CB -0.218 68.605 68.868 -0.075 0.000 0.862 17 T HN 0.396 nan 8.240 nan 0.000 0.446 18 D N 0.259 120.648 120.400 -0.019 0.000 2.137 18 D HA 0.005 4.645 4.640 -0.001 0.000 0.202 18 D C 2.366 178.681 176.300 0.025 0.000 0.970 18 D CA 0.853 54.893 54.000 0.067 0.000 0.837 18 D CB -0.587 40.248 40.800 0.060 0.000 0.981 18 D HN 0.271 nan 8.370 nan 0.000 0.475 19 S N -0.067 115.619 115.700 -0.022 0.000 2.383 19 S HA -0.136 4.333 4.470 -0.001 0.000 0.229 19 S C 2.080 176.647 174.600 -0.055 0.000 1.030 19 S CA 0.985 59.168 58.200 -0.028 0.000 1.002 19 S CB -0.222 62.956 63.200 -0.037 0.000 0.829 19 S HN 0.027 nan 8.310 nan 0.000 0.467 20 V N 0.524 120.353 119.914 -0.142 0.000 2.358 20 V HA -0.096 4.023 4.120 -0.001 0.000 0.246 20 V C 2.135 178.132 176.094 -0.163 0.000 1.047 20 V CA 1.778 63.950 62.300 -0.213 0.000 1.035 20 V CB -0.871 30.731 31.823 -0.368 0.000 0.658 20 V HN 0.544 nan 8.190 nan 0.000 0.452 21 Y N 0.580 120.836 120.300 -0.073 0.000 2.242 21 Y HA -0.162 4.388 4.550 -0.001 0.000 0.291 21 Y C 2.609 178.515 175.900 0.010 0.000 1.137 21 Y CA 1.288 59.360 58.100 -0.047 0.000 1.181 21 Y CB -0.609 37.814 38.460 -0.061 0.000 0.989 21 Y HN 0.365 nan 8.280 nan 0.000 0.527 22 E N 0.761 121.052 120.200 0.151 0.000 2.070 22 E HA -0.278 4.072 4.350 -0.001 0.000 0.197 22 E C 2.101 178.749 176.600 0.079 0.000 1.004 22 E CA 1.629 58.087 56.400 0.097 0.000 0.805 22 E CB -0.123 29.612 29.700 0.058 0.000 0.744 22 E HN 0.410 nan 8.360 nan 0.000 0.451 23 R N -0.166 120.365 120.500 0.052 0.000 2.148 23 R HA -0.031 4.309 4.340 -0.001 0.000 0.227 23 R C 2.515 178.852 176.300 0.062 0.000 1.103 23 R CA 0.776 56.899 56.100 0.038 0.000 0.983 23 R CB -0.082 30.221 30.300 0.005 0.000 0.874 23 R HN 0.267 nan 8.270 nan 0.000 0.451 24 L N -0.250 121.035 121.223 0.103 0.000 2.095 24 L HA -0.140 4.199 4.340 -0.001 0.000 0.204 24 L C 2.065 179.030 176.870 0.159 0.000 1.080 24 L CA 0.521 55.455 54.840 0.157 0.000 0.759 24 L CB -0.299 41.929 42.059 0.281 0.000 0.914 24 L HN 0.150 nan 8.230 nan 0.000 0.439 25 L N -0.338 120.981 121.223 0.160 0.000 2.013 25 L HA -0.257 4.082 4.340 -0.001 0.000 0.212 25 L C 2.546 179.468 176.870 0.086 0.000 1.073 25 L CA 1.852 56.766 54.840 0.123 0.000 0.753 25 L CB -0.612 41.511 42.059 0.108 0.000 0.890 25 L HN 0.155 nan 8.230 nan 0.000 0.432 26 S N -0.679 115.065 115.700 0.073 0.000 2.500 26 S HA -0.080 4.390 4.470 -0.001 0.000 0.239 26 S C 1.373 176.003 174.600 0.050 0.000 0.989 26 S CA 0.746 58.978 58.200 0.052 0.000 0.951 26 S CB -0.273 62.951 63.200 0.041 0.000 0.759 26 S HN 0.475 nan 8.310 nan 0.000 0.523 27 E N 0.607 120.845 120.200 0.063 0.000 2.476 27 E HA 0.179 4.529 4.350 -0.001 0.000 0.196 27 E C -0.113 176.528 176.600 0.069 0.000 1.029 27 E CA -0.125 56.310 56.400 0.059 0.000 0.896 27 E CB 0.148 29.885 29.700 0.061 0.000 1.012 27 E HN 0.402 nan 8.360 nan 0.000 0.475 28 R N 0.235 120.780 120.500 0.075 0.000 3.332 28 R HA -0.157 4.183 4.340 -0.001 0.000 0.263 28 R C -0.442 175.915 176.300 0.094 0.000 1.053 28 R CA 0.443 56.588 56.100 0.074 0.000 0.705 28 R CB -2.349 27.985 30.300 0.056 0.000 1.166 28 R HN 0.129 nan 8.270 nan 0.000 0.427 29 I N 1.111 121.759 120.570 0.129 0.000 2.466 29 I HA 0.493 4.663 4.170 -0.001 0.000 0.289 29 I C 0.331 176.571 176.117 0.204 0.000 1.026 29 I CA -0.792 60.608 61.300 0.167 0.000 1.078 29 I CB 1.806 39.930 38.000 0.207 0.000 1.249 29 I HN 0.037 nan 8.210 nan 0.000 0.429 30 I N 4.831 125.471 120.570 0.117 0.000 2.846 30 I HA 0.516 4.685 4.170 -0.001 0.000 0.307 30 I C -1.221 174.901 176.117 0.007 0.000 1.053 30 I CA -0.747 60.635 61.300 0.136 0.000 1.050 30 I CB 2.387 40.427 38.000 0.067 0.000 1.239 30 I HN 0.296 nan 8.210 nan 0.000 0.439 31 F N 3.677 123.634 119.950 0.012 0.000 2.540 31 F HA 0.451 4.978 4.527 -0.001 0.000 0.317 31 F C -0.573 175.212 175.800 -0.024 0.000 1.104 31 F CA -0.668 57.338 58.000 0.009 0.000 0.913 31 F CB 1.908 40.844 39.000 -0.105 0.000 1.170 31 F HN 0.089 nan 8.300 nan 0.000 0.450 32 L N 3.099 124.427 121.223 0.176 0.000 2.335 32 L HA 0.575 4.915 4.340 -0.001 0.000 0.268 32 L C 0.407 177.376 176.870 0.166 0.000 1.037 32 L CA 0.187 55.104 54.840 0.129 0.000 0.895 32 L CB 0.633 42.747 42.059 0.093 0.000 1.266 32 L HN 0.726 nan 8.230 nan 0.000 0.439 33 G N 1.542 110.429 108.800 0.146 0.000 3.159 33 G HA2 0.280 4.240 3.960 -0.001 0.000 0.232 33 G HA3 0.280 4.240 3.960 -0.001 0.000 0.232 33 G C 0.331 175.290 174.900 0.097 0.000 1.116 33 G CA 0.695 45.887 45.100 0.154 0.000 0.767 33 G HN 0.653 nan 8.290 nan 0.000 0.547 34 S N -1.162 114.582 115.700 0.073 0.000 2.973 34 S HA 0.519 4.988 4.470 -0.001 0.000 0.317 34 S C -0.900 173.731 174.600 0.051 0.000 1.196 34 S CA -0.640 57.592 58.200 0.054 0.000 0.894 34 S CB 1.617 64.839 63.200 0.037 0.000 1.292 34 S HN 0.041 nan 8.310 nan 0.000 0.614 35 E N -0.079 120.144 120.200 0.039 0.000 2.404 35 E HA 0.357 4.707 4.350 -0.001 0.000 0.261 35 E C -0.924 175.700 176.600 0.039 0.000 1.074 35 E CA -0.398 56.024 56.400 0.036 0.000 0.917 35 E CB 0.840 30.555 29.700 0.024 0.000 0.965 35 E HN 0.422 nan 8.360 nan 0.000 0.433 36 V N 6.048 125.989 119.914 0.044 0.000 2.223 36 V HA 0.039 4.158 4.120 -0.001 0.000 0.249 36 V C 0.141 176.257 176.094 0.037 0.000 1.233 36 V CA -0.327 62.002 62.300 0.047 0.000 1.131 36 V CB -0.849 31.011 31.823 0.062 0.000 1.298 36 V HN 0.536 nan 8.190 nan 0.000 0.498 37 N N 2.370 121.088 118.700 0.031 0.000 2.563 37 N HA 0.282 5.021 4.740 -0.001 0.000 0.288 37 N C 0.479 176.005 175.510 0.027 0.000 1.246 37 N CA -0.798 52.267 53.050 0.025 0.000 0.946 37 N CB 0.958 39.456 38.487 0.019 0.000 1.213 37 N HN 0.167 nan 8.380 nan 0.000 0.578 38 D N -0.260 120.154 120.400 0.024 0.000 2.097 38 D HA -0.170 4.469 4.640 -0.001 0.000 0.197 38 D C 1.264 177.577 176.300 0.022 0.000 0.984 38 D CA 1.296 55.310 54.000 0.024 0.000 0.826 38 D CB -0.257 40.556 40.800 0.022 0.000 0.973 38 D HN 0.767 nan 8.370 nan 0.000 0.460 39 E N 0.895 121.106 120.200 0.018 0.000 2.095 39 E HA -0.224 4.126 4.350 -0.001 0.000 0.212 39 E C 2.040 178.651 176.600 0.018 0.000 1.044 39 E CA 1.242 57.652 56.400 0.016 0.000 0.857 39 E CB -0.247 29.461 29.700 0.014 0.000 0.764 39 E HN 0.075 nan 8.360 nan 0.000 0.462 40 I N 0.647 121.229 120.570 0.020 0.000 2.163 40 I HA -0.236 3.934 4.170 -0.001 0.000 0.243 40 I C 2.439 178.572 176.117 0.027 0.000 1.085 40 I CA 1.620 62.932 61.300 0.021 0.000 1.347 40 I CB -1.787 36.228 38.000 0.025 0.000 1.044 40 I HN 0.297 nan 8.210 nan 0.000 0.408 41 A N 0.792 123.632 122.820 0.034 0.000 1.933 41 A HA -0.216 4.104 4.320 -0.001 0.000 0.218 41 A C 2.112 179.717 177.584 0.034 0.000 1.175 41 A CA 1.804 53.865 52.037 0.041 0.000 0.628 41 A CB -0.696 18.332 19.000 0.048 0.000 0.814 41 A HN 0.417 nan 8.150 nan 0.000 0.444 42 N N -0.261 118.455 118.700 0.027 0.000 2.043 42 N HA -0.171 4.569 4.740 -0.001 0.000 0.193 42 N C 1.852 177.374 175.510 0.020 0.000 1.037 42 N CA 1.511 54.575 53.050 0.023 0.000 0.851 42 N CB -0.515 37.984 38.487 0.019 0.000 1.027 42 N HN 0.537 nan 8.380 nan 0.000 0.422 43 R N 0.236 120.747 120.500 0.017 0.000 2.094 43 R HA -0.138 4.202 4.340 -0.001 0.000 0.239 43 R C 2.060 178.369 176.300 0.016 0.000 1.137 43 R CA 1.261 57.370 56.100 0.013 0.000 0.943 43 R CB -0.553 29.750 30.300 0.006 0.000 0.850 43 R HN 0.150 nan 8.270 nan 0.000 0.433 44 L N 0.365 121.600 121.223 0.020 0.000 2.046 44 L HA -0.188 4.152 4.340 -0.001 0.000 0.208 44 L C 2.325 179.211 176.870 0.026 0.000 1.077 44 L CA 1.589 56.445 54.840 0.026 0.000 0.747 44 L CB -0.557 41.523 42.059 0.034 0.000 0.896 44 L HN 0.294 nan 8.230 nan 0.000 0.432 45 C N -0.970 118.346 119.300 0.026 0.000 2.432 45 C HA -0.159 4.301 4.460 -0.001 0.000 0.277 45 C C 2.990 177.990 174.990 0.017 0.000 1.249 45 C CA 0.672 59.703 59.018 0.021 0.000 1.725 45 C CB -1.465 26.288 27.740 0.023 0.000 2.028 45 C HN 0.713 nan 8.230 nan 0.000 0.477 46 A N -0.129 122.701 122.820 0.018 0.000 1.892 46 A HA -0.305 4.015 4.320 -0.001 0.000 0.218 46 A C 2.048 179.644 177.584 0.019 0.000 1.188 46 A CA 2.078 54.126 52.037 0.017 0.000 0.631 46 A CB -0.776 18.235 19.000 0.017 0.000 0.822 46 A HN 0.772 nan 8.150 nan 0.000 0.447 47 Q N -0.677 119.136 119.800 0.022 0.000 2.002 47 Q HA -0.181 4.159 4.340 -0.001 0.000 0.204 47 Q C 2.146 178.161 176.000 0.025 0.000 0.988 47 Q CA 1.866 57.686 55.803 0.028 0.000 0.843 47 Q CB -0.389 28.370 28.738 0.034 0.000 0.908 47 Q HN 0.769 nan 8.270 nan 0.000 0.420 48 I N 0.690 121.271 120.570 0.019 0.000 2.208 48 I HA -0.323 3.847 4.170 -0.001 0.000 0.245 48 I C 2.287 178.408 176.117 0.006 0.000 1.097 48 I CA 1.062 62.369 61.300 0.011 0.000 1.363 48 I CB -0.376 37.625 38.000 0.001 0.000 1.051 48 I HN 0.223 nan 8.210 nan 0.000 0.413 49 L N -0.044 121.183 121.223 0.006 0.000 2.013 49 L HA -0.264 4.076 4.340 -0.001 0.000 0.212 49 L C 2.631 179.506 176.870 0.008 0.000 1.073 49 L CA 1.283 56.126 54.840 0.005 0.000 0.753 49 L CB -0.575 41.487 42.059 0.006 0.000 0.890 49 L HN 0.313 nan 8.230 nan 0.000 0.432 50 L N -0.207 121.024 121.223 0.014 0.000 1.994 50 L HA -0.214 4.125 4.340 -0.001 0.000 0.208 50 L C 2.359 179.239 176.870 0.017 0.000 1.071 50 L CA 1.722 56.572 54.840 0.016 0.000 0.745 50 L CB -0.440 41.632 42.059 0.022 0.000 0.892 50 L HN 0.084 nan 8.230 nan 0.000 0.431 51 L N -0.557 120.678 121.223 0.020 0.000 2.042 51 L HA -0.221 4.118 4.340 -0.001 0.000 0.210 51 L C 2.694 179.572 176.870 0.014 0.000 1.076 51 L CA 1.223 56.076 54.840 0.021 0.000 0.749 51 L CB -1.030 41.044 42.059 0.026 0.000 0.893 51 L HN 0.435 nan 8.230 nan 0.000 0.432 52 A N 0.172 122.997 122.820 0.008 0.000 1.858 52 A HA -0.205 4.115 4.320 -0.001 0.000 0.216 52 A C 2.555 180.142 177.584 0.004 0.000 1.190 52 A CA 1.887 53.925 52.037 0.002 0.000 0.617 52 A CB -0.842 18.155 19.000 -0.005 0.000 0.827 52 A HN 0.400 nan 8.150 nan 0.000 0.443 53 A N -0.491 122.332 122.820 0.005 0.000 1.940 53 A HA -0.201 4.119 4.320 -0.001 0.000 0.219 53 A C 1.946 179.534 177.584 0.008 0.000 1.176 53 A CA 1.820 53.861 52.037 0.006 0.000 0.631 53 A CB -0.534 18.470 19.000 0.007 0.000 0.814 53 A HN 0.670 nan 8.150 nan 0.000 0.446 54 E N -0.987 119.220 120.200 0.011 0.000 2.028 54 E HA -0.113 4.237 4.350 -0.001 0.000 0.191 54 E C -0.022 176.585 176.600 0.011 0.000 0.988 54 E CA 1.129 57.537 56.400 0.013 0.000 0.799 54 E CB 0.120 29.830 29.700 0.017 0.000 0.755 54 E HN 0.510 nan 8.360 nan 0.000 0.447 55 D N -1.996 118.411 120.400 0.011 0.000 2.616 55 D HA 0.222 4.862 4.640 -0.001 0.000 0.238 55 D C -0.310 175.994 176.300 0.007 0.000 1.354 55 D CA -0.126 53.880 54.000 0.009 0.000 0.970 55 D CB 1.575 42.382 40.800 0.012 0.000 1.369 55 D HN 0.026 nan 8.370 nan 0.000 0.585 56 A N 2.552 125.374 122.820 0.004 0.000 2.119 56 A HA -0.080 4.240 4.320 -0.001 0.000 0.217 56 A C 1.905 179.489 177.584 -0.000 0.000 1.153 56 A CA 1.748 53.785 52.037 -0.000 0.000 0.692 56 A CB -0.075 18.924 19.000 -0.002 0.000 0.799 56 A HN 0.522 nan 8.150 nan 0.000 0.458 57 S N -0.886 114.816 115.700 0.003 0.000 2.456 57 S HA 0.134 4.604 4.470 -0.001 0.000 0.224 57 S C 0.846 175.450 174.600 0.006 0.000 1.035 57 S CA 0.097 58.298 58.200 0.003 0.000 0.940 57 S CB -0.120 63.082 63.200 0.004 0.000 0.799 57 S HN 0.416 nan 8.310 nan 0.000 0.508 58 K N 1.934 122.340 120.400 0.010 0.000 2.237 58 K HA 0.296 4.615 4.320 -0.001 0.000 0.270 58 K C -0.757 175.853 176.600 0.017 0.000 1.015 58 K CA -0.474 55.822 56.287 0.015 0.000 0.949 58 K CB 0.382 32.894 32.500 0.019 0.000 0.976 58 K HN 0.207 nan 8.250 nan 0.000 0.472 59 D N 1.296 121.710 120.400 0.024 0.000 2.368 59 D HA 0.109 4.749 4.640 -0.001 0.000 0.240 59 D C -0.197 176.123 176.300 0.034 0.000 1.169 59 D CA 0.266 54.282 54.000 0.028 0.000 0.906 59 D CB 0.512 41.337 40.800 0.043 0.000 1.187 59 D HN 0.245 nan 8.370 nan 0.000 0.435 60 I N 0.902 121.490 120.570 0.029 0.000 2.378 60 I HA 0.146 4.315 4.170 -0.001 0.000 0.291 60 I C -0.108 176.039 176.117 0.049 0.000 0.992 60 I CA -0.485 60.837 61.300 0.036 0.000 1.154 60 I CB 1.561 39.572 38.000 0.018 0.000 1.315 60 I HN 0.017 nan 8.210 nan 0.000 0.448 61 S N 6.769 122.513 115.700 0.073 0.000 2.422 61 S HA 0.464 4.933 4.470 -0.001 0.000 0.298 61 S C -0.556 174.044 174.600 -0.000 0.000 1.118 61 S CA -0.432 57.820 58.200 0.087 0.000 1.083 61 S CB 0.971 64.243 63.200 0.120 0.000 0.971 61 S HN 0.371 nan 8.310 nan 0.000 0.478 62 L N 5.209 126.398 121.223 -0.057 0.000 2.298 62 L HA 0.531 4.871 4.340 -0.001 0.000 0.284 62 L C -1.672 175.072 176.870 -0.210 0.000 1.013 62 L CA -0.417 54.363 54.840 -0.101 0.000 0.824 62 L CB 0.201 42.229 42.059 -0.052 0.000 1.221 62 L HN 0.548 nan 8.230 nan 0.000 0.418 63 Y N 5.675 125.784 120.300 -0.320 0.000 2.341 63 Y HA 0.530 5.079 4.550 -0.001 0.000 0.340 63 Y C -0.038 175.770 175.900 -0.155 0.000 0.997 63 Y CA -0.135 57.773 58.100 -0.320 0.000 1.149 63 Y CB 1.188 39.189 38.460 -0.766 0.000 1.171 63 Y HN 0.474 nan 8.280 nan 0.000 0.494 64 I N 3.776 124.410 120.570 0.107 0.000 2.354 64 I HA 0.277 4.447 4.170 -0.001 0.000 0.292 64 I C -0.482 175.730 176.117 0.159 0.000 0.989 64 I CA -0.430 60.941 61.300 0.117 0.000 1.188 64 I CB 1.259 39.305 38.000 0.076 0.000 1.342 64 I HN 0.560 nan 8.210 nan 0.000 0.457 65 N N 4.286 123.088 118.700 0.169 0.000 2.751 65 N HA 0.311 5.051 4.740 -0.001 0.000 0.238 65 N C -1.671 173.916 175.510 0.128 0.000 1.351 65 N CA -0.208 52.934 53.050 0.154 0.000 0.751 65 N CB 1.147 39.744 38.487 0.184 0.000 1.342 65 N HN 0.518 nan 8.380 nan 0.000 0.540 66 S N 2.152 117.915 115.700 0.105 0.000 2.533 66 S HA 0.576 5.046 4.470 -0.001 0.000 0.271 66 S C -2.551 172.099 174.600 0.084 0.000 1.143 66 S CA -1.066 57.188 58.200 0.091 0.000 0.891 66 S CB 1.621 64.877 63.200 0.093 0.000 1.105 66 S HN 0.274 nan 8.310 nan 0.000 0.468 67 P HA 0.260 nan 4.420 nan 0.000 0.253 67 P C 1.021 178.365 177.300 0.072 0.000 1.281 67 P CA 0.960 64.100 63.100 0.067 0.000 0.792 67 P CB -0.618 31.104 31.700 0.037 0.000 1.193 68 G N -0.470 108.379 108.800 0.083 0.000 2.562 68 G HA2 0.106 4.066 3.960 -0.001 0.000 0.250 68 G HA3 0.106 4.066 3.960 -0.001 0.000 0.250 68 G C 0.080 175.016 174.900 0.060 0.000 1.269 68 G CA -0.104 45.049 45.100 0.089 0.000 0.919 68 G HN 0.694 nan 8.290 nan 0.000 0.574 69 G N -2.006 106.826 108.800 0.053 0.000 2.470 69 G HA2 0.512 4.471 3.960 -0.001 0.000 0.145 69 G HA3 0.512 4.471 3.960 -0.001 0.000 0.145 69 G C 0.332 175.255 174.900 0.038 0.000 1.223 69 G CA 0.964 46.085 45.100 0.035 0.000 1.058 69 G HN 2.319 nan 8.290 nan 0.000 0.469 70 S N -0.003 115.719 115.700 0.037 0.000 2.552 70 S HA 0.230 4.700 4.470 -0.001 0.000 0.289 70 S C 1.633 176.247 174.600 0.024 0.000 1.304 70 S CA 0.363 58.588 58.200 0.042 0.000 1.063 70 S CB 0.299 63.522 63.200 0.039 0.000 0.848 70 S HN 0.827 nan 8.310 nan 0.000 0.499 71 I N 4.401 124.978 120.570 0.012 0.000 2.353 71 I HA -0.134 4.035 4.170 -0.001 0.000 0.248 71 I C 2.028 178.099 176.117 -0.076 0.000 1.119 71 I CA 1.299 62.548 61.300 -0.084 0.000 1.417 71 I CB -0.275 37.623 38.000 -0.170 0.000 1.078 71 I HN 0.752 nan 8.210 nan 0.000 0.421 72 S N 1.362 117.050 115.700 -0.020 0.000 2.368 72 S HA -0.139 4.330 4.470 -0.001 0.000 0.225 72 S C 2.186 176.800 174.600 0.023 0.000 1.030 72 S CA 1.188 59.387 58.200 -0.003 0.000 0.999 72 S CB -0.563 62.649 63.200 0.020 0.000 0.844 72 S HN 0.623 nan 8.310 nan 0.000 0.459 73 A N 2.018 124.857 122.820 0.032 0.000 1.877 73 A HA 0.114 4.433 4.320 -0.001 0.000 0.216 73 A C 2.396 180.022 177.584 0.071 0.000 1.186 73 A CA 1.698 53.764 52.037 0.048 0.000 0.620 73 A CB -1.665 17.362 19.000 0.045 0.000 0.822 73 A HN 0.511 nan 8.150 nan 0.000 0.443 74 G N -0.534 108.305 108.800 0.064 0.000 2.529 74 G HA2 -0.305 3.655 3.960 -0.001 0.000 0.219 74 G HA3 -0.305 3.655 3.960 -0.001 0.000 0.219 74 G C 1.500 176.503 174.900 0.171 0.000 1.177 74 G CA 1.580 46.746 45.100 0.110 0.000 0.773 74 G HN 0.352 nan 8.290 nan 0.000 0.573 75 M N 0.988 120.646 119.600 0.096 0.000 2.229 75 M HA 0.119 4.598 4.480 -0.001 0.000 0.264 75 M C 2.998 179.429 176.300 0.218 0.000 1.063 75 M CA 1.035 56.442 55.300 0.178 0.000 1.114 75 M CB -1.205 31.428 32.600 0.055 0.000 1.387 75 M HN 0.339 nan 8.290 nan 0.000 0.420 76 A N 0.600 123.498 122.820 0.131 0.000 1.902 76 A HA -0.136 4.184 4.320 -0.001 0.000 0.217 76 A C 2.255 179.902 177.584 0.104 0.000 1.181 76 A CA 1.354 53.451 52.037 0.099 0.000 0.623 76 A CB -0.795 18.244 19.000 0.065 0.000 0.818 76 A HN 0.437 nan 8.150 nan 0.000 0.443 77 I N -1.972 118.676 120.570 0.129 0.000 2.179 77 I HA -0.278 3.892 4.170 -0.001 0.000 0.242 77 I C 2.467 178.664 176.117 0.134 0.000 1.088 77 I CA 1.880 63.250 61.300 0.117 0.000 1.357 77 I CB -0.502 37.575 38.000 0.129 0.000 1.051 77 I HN 0.543 nan 8.210 nan 0.000 0.409 78 Y N 2.187 122.564 120.300 0.127 0.000 2.081 78 Y HA -0.366 4.184 4.550 -0.001 0.000 0.280 78 Y C 2.206 178.165 175.900 0.097 0.000 1.163 78 Y CA 2.012 60.199 58.100 0.146 0.000 1.135 78 Y CB -0.530 38.129 38.460 0.331 0.000 0.970 78 Y HN 0.211 nan 8.280 nan 0.000 0.498 79 D N -0.643 119.721 120.400 -0.061 0.000 2.104 79 D HA -0.180 4.460 4.640 -0.001 0.000 0.194 79 D C 2.174 178.385 176.300 -0.149 0.000 0.994 79 D CA 2.207 56.121 54.000 -0.144 0.000 0.830 79 D CB -0.654 40.157 40.800 0.018 0.000 0.959 79 D HN 0.431 nan 8.370 nan 0.000 0.452 80 T N 0.819 115.331 114.554 -0.071 0.000 2.720 80 T HA -0.153 4.196 4.350 -0.001 0.000 0.268 80 T C 2.156 176.799 174.700 -0.094 0.000 1.037 80 T CA 1.143 63.208 62.100 -0.058 0.000 1.144 80 T CB -0.203 68.655 68.868 -0.015 0.000 0.864 80 T HN 0.174 nan 8.240 nan 0.000 0.444 81 M N 0.545 120.070 119.600 -0.125 0.000 2.117 81 M HA -0.085 4.394 4.480 -0.001 0.000 0.262 81 M C 2.475 178.658 176.300 -0.194 0.000 1.065 81 M CA 1.254 56.470 55.300 -0.141 0.000 1.114 81 M CB -0.639 31.879 32.600 -0.137 0.000 1.361 81 M HN 0.084 nan 8.290 nan 0.000 0.408 82 V N 0.341 120.064 119.914 -0.317 0.000 2.358 82 V HA -0.236 3.883 4.120 -0.001 0.000 0.246 82 V C 2.327 178.329 176.094 -0.154 0.000 1.047 82 V CA 1.287 63.422 62.300 -0.275 0.000 1.035 82 V CB -0.656 30.942 31.823 -0.376 0.000 0.658 82 V HN 0.366 nan 8.190 nan 0.000 0.452 83 L N 0.940 122.084 121.223 -0.132 0.000 2.013 83 L HA 0.003 4.343 4.340 -0.001 0.000 0.212 83 L C 1.591 178.426 176.870 -0.059 0.000 1.073 83 L CA 1.686 56.480 54.840 -0.076 0.000 0.753 83 L CB -1.030 40.996 42.059 -0.056 0.000 0.890 83 L HN 0.284 nan 8.230 nan 0.000 0.432 84 A N -0.371 122.412 122.820 -0.061 0.000 2.524 84 A HA 0.255 4.575 4.320 -0.001 0.000 0.250 84 A C -1.318 176.241 177.584 -0.042 0.000 1.078 84 A CA -0.613 51.398 52.037 -0.043 0.000 0.761 84 A CB -0.480 18.497 19.000 -0.039 0.000 1.012 84 A HN 0.340 nan 8.150 nan 0.000 0.500 85 P HA -0.083 nan 4.420 nan 0.000 0.215 85 P C 0.673 177.958 177.300 -0.026 0.000 1.153 85 P CA 1.115 64.199 63.100 -0.026 0.000 0.853 85 P CB -0.566 31.123 31.700 -0.017 0.000 0.788 86 C N 0.127 119.414 119.300 -0.021 0.000 2.702 86 C HA 0.201 4.661 4.460 -0.001 0.000 0.411 86 C C 0.511 175.484 174.990 -0.028 0.000 1.286 86 C CA -1.488 57.519 59.018 -0.018 0.000 1.979 86 C CB -0.904 26.831 27.740 -0.008 0.000 2.728 86 C HN 0.171 nan 8.230 nan 0.000 0.652 87 D N 0.831 121.216 120.400 -0.025 0.000 2.423 87 D HA 0.403 5.043 4.640 -0.001 0.000 0.238 87 D C -0.045 176.235 176.300 -0.034 0.000 1.142 87 D CA 0.416 54.395 54.000 -0.036 0.000 0.884 87 D CB 0.388 41.172 40.800 -0.026 0.000 1.199 87 D HN 0.550 nan 8.370 nan 0.000 0.438 88 I N 1.377 121.913 120.570 -0.057 0.000 2.410 88 I HA 0.387 4.557 4.170 -0.001 0.000 0.286 88 I C 0.065 176.135 176.117 -0.077 0.000 1.009 88 I CA -0.908 60.360 61.300 -0.054 0.000 1.111 88 I CB 1.680 39.640 38.000 -0.068 0.000 1.262 88 I HN 0.276 nan 8.210 nan 0.000 0.443 89 A N 4.475 127.269 122.820 -0.043 0.000 2.354 89 A HA 0.707 5.026 4.320 -0.001 0.000 0.269 89 A C 0.186 177.672 177.584 -0.163 0.000 1.109 89 A CA -0.238 51.743 52.037 -0.093 0.000 0.800 89 A CB 0.345 19.365 19.000 0.033 0.000 1.045 89 A HN 0.711 nan 8.150 nan 0.000 0.489 90 T N -0.354 114.024 114.554 -0.293 0.000 2.841 90 T HA 0.659 5.008 4.350 -0.001 0.000 0.283 90 T C -1.017 173.474 174.700 -0.349 0.000 1.000 90 T CA -0.356 61.601 62.100 -0.239 0.000 0.977 90 T CB 0.749 69.511 68.868 -0.177 0.000 0.979 90 T HN 0.399 nan 8.240 nan 0.000 0.446 91 Y N 0.814 120.988 120.300 -0.209 0.000 2.361 91 Y HA 0.594 5.143 4.550 -0.001 0.000 0.337 91 Y C 0.330 176.209 175.900 -0.035 0.000 0.965 91 Y CA -1.339 56.675 58.100 -0.143 0.000 1.091 91 Y CB 1.935 40.119 38.460 -0.461 0.000 1.182 91 Y HN 0.987 nan 8.280 nan 0.000 0.450 92 A N 4.987 127.907 122.820 0.167 0.000 2.539 92 A HA 0.233 4.553 4.320 -0.001 0.000 0.306 92 A C 0.982 178.682 177.584 0.192 0.000 1.392 92 A CA -0.343 51.776 52.037 0.137 0.000 1.060 92 A CB -0.005 19.045 19.000 0.084 0.000 1.134 92 A HN 1.130 nan 8.150 nan 0.000 0.542 93 M N 2.407 122.137 119.600 0.216 0.000 2.193 93 M HA 0.103 4.582 4.480 -0.001 0.000 0.265 93 M C 1.422 177.830 176.300 0.179 0.000 1.071 93 M CA 2.415 57.855 55.300 0.233 0.000 1.140 93 M CB 0.155 32.920 32.600 0.275 0.000 1.369 93 M HN 0.670 nan 8.290 nan 0.000 0.423 94 G N -0.639 108.253 108.800 0.153 0.000 2.570 94 G HA2 0.234 4.193 3.960 -0.001 0.000 0.213 94 G HA3 0.234 4.193 3.960 -0.001 0.000 0.213 94 G C 0.035 174.999 174.900 0.107 0.000 1.391 94 G CA -0.310 44.867 45.100 0.128 0.000 0.533 94 G HN 0.332 nan 8.290 nan 0.000 1.072 95 M N 1.244 120.903 119.600 0.098 0.000 2.457 95 M HA 0.732 5.212 4.480 -0.001 0.000 0.300 95 M C -1.999 174.348 176.300 0.079 0.000 1.141 95 M CA -0.897 54.452 55.300 0.082 0.000 0.901 95 M CB 2.497 35.140 32.600 0.071 0.000 1.687 95 M HN 0.222 nan 8.290 nan 0.000 0.449 96 A N 3.426 126.279 122.820 0.054 0.000 2.522 96 A HA 0.836 5.155 4.320 -0.001 0.000 0.285 96 A C -1.258 176.346 177.584 0.033 0.000 1.198 96 A CA -0.434 51.626 52.037 0.039 0.000 0.742 96 A CB 0.667 19.666 19.000 -0.001 0.000 1.176 96 A HN 0.942 nan 8.150 nan 0.000 0.444 97 A N 1.983 124.857 122.820 0.091 0.000 2.356 97 A HA 0.896 5.216 4.320 -0.001 0.000 0.323 97 A C 0.983 178.682 177.584 0.192 0.000 1.119 97 A CA 0.369 52.498 52.037 0.154 0.000 0.790 97 A CB 0.603 19.732 19.000 0.215 0.000 1.273 97 A HN 2.657 nan 8.150 nan 0.000 0.452 98 S N 1.532 117.390 115.700 0.265 0.000 4.137 98 S HA -0.359 4.110 4.470 -0.001 0.000 0.541 98 S C 1.480 176.199 174.600 0.199 0.000 1.855 98 S CA 2.160 60.507 58.200 0.245 0.000 4.197 98 S CB -1.323 62.014 63.200 0.228 0.000 0.627 98 S HN 1.008 nan 8.310 nan 0.000 0.490 99 M N 2.336 122.031 119.600 0.159 0.000 2.279 99 M HA 0.041 4.520 4.480 -0.001 0.000 0.264 99 M C 2.614 179.049 176.300 0.224 0.000 1.062 99 M CA 1.956 57.367 55.300 0.186 0.000 1.099 99 M CB -2.398 30.267 32.600 0.108 0.000 1.394 99 M HN 0.831 nan 8.290 nan 0.000 0.426 100 G N 0.059 108.955 108.800 0.160 0.000 2.418 100 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.217 100 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.217 100 G C 1.511 176.477 174.900 0.110 0.000 1.158 100 G CA 0.838 46.015 45.100 0.127 0.000 0.771 100 G HN 0.487 nan 8.290 nan 0.000 0.545 101 E N 0.297 120.560 120.200 0.105 0.000 2.051 101 E HA -0.173 4.177 4.350 -0.001 0.000 0.192 101 E C 2.159 178.856 176.600 0.162 0.000 0.991 101 E CA 0.883 57.307 56.400 0.040 0.000 0.799 101 E CB -0.467 29.201 29.700 -0.053 0.000 0.748 101 E HN 0.331 nan 8.360 nan 0.000 0.449 102 F N 1.601 121.620 119.950 0.114 0.000 2.087 102 F HA -0.241 4.286 4.527 -0.000 0.000 0.299 102 F C 2.307 178.206 175.800 0.166 0.000 1.100 102 F CA 1.726 59.831 58.000 0.176 0.000 1.226 102 F CB -0.397 38.677 39.000 0.124 0.000 0.983 102 F HN 0.007 nan 8.300 nan 0.000 0.479 103 L N -0.574 120.745 121.223 0.160 0.000 2.056 103 L HA -0.198 4.141 4.340 -0.001 0.000 0.207 103 L C 2.461 179.282 176.870 -0.081 0.000 1.078 103 L CA 1.072 55.932 54.840 0.034 0.000 0.749 103 L CB -0.901 41.238 42.059 0.133 0.000 0.901 103 L HN 0.306 nan 8.230 nan 0.000 0.433 104 L N 0.539 121.742 121.223 -0.033 0.000 2.013 104 L HA -0.235 4.105 4.340 -0.001 0.000 0.212 104 L C 2.532 179.322 176.870 -0.132 0.000 1.073 104 L CA 2.271 57.070 54.840 -0.069 0.000 0.753 104 L CB -0.654 41.382 42.059 -0.038 0.000 0.890 104 L HN 0.156 nan 8.230 nan 0.000 0.432 105 A N -0.822 121.937 122.820 -0.101 0.000 2.014 105 A HA 0.140 4.460 4.320 -0.001 0.000 0.218 105 A C 2.339 179.585 177.584 -0.562 0.000 1.163 105 A CA 1.091 53.058 52.037 -0.117 0.000 0.652 105 A CB -0.989 18.125 19.000 0.190 0.000 0.808 105 A HN 0.593 nan 8.150 nan 0.000 0.449 106 A N 0.093 122.422 122.820 -0.820 0.000 2.172 106 A HA 0.334 4.654 4.320 -0.001 0.000 0.216 106 A C 1.537 178.741 177.584 -0.632 0.000 1.154 106 A CA 0.809 52.117 52.037 -1.214 0.000 0.701 106 A CB -1.214 17.383 19.000 -0.672 0.000 0.789 106 A HN 0.732 nan 8.150 nan 0.000 0.465 107 G N -0.609 107.940 108.800 -0.419 0.000 2.690 107 G HA2 0.333 4.293 3.960 -0.001 0.000 0.239 107 G HA3 0.333 4.293 3.960 -0.001 0.000 0.239 107 G C 0.155 174.885 174.900 -0.283 0.000 1.233 107 G CA 0.253 45.176 45.100 -0.295 0.000 0.847 107 G HN 0.243 nan 8.290 nan 0.000 0.588 108 T N 2.291 116.719 114.554 -0.210 0.000 2.928 108 T HA 0.113 4.462 4.350 -0.001 0.000 0.305 108 T C 0.621 175.211 174.700 -0.183 0.000 1.035 108 T CA -0.055 61.944 62.100 -0.168 0.000 1.145 108 T CB 0.510 69.307 68.868 -0.118 0.000 0.963 108 T HN 0.304 nan 8.240 nan 0.000 0.545 109 K N 2.301 122.609 120.400 -0.153 0.000 2.451 109 K HA 0.229 4.549 4.320 -0.001 0.000 0.280 109 K C 1.508 178.025 176.600 -0.138 0.000 1.020 109 K CA 0.756 56.954 56.287 -0.149 0.000 1.008 109 K CB 0.281 32.718 32.500 -0.105 0.000 0.917 109 K HN 1.017 nan 8.250 nan 0.000 0.478 110 G N 3.003 111.697 108.800 -0.177 0.000 2.241 110 G HA2 -0.300 3.659 3.960 -0.001 0.000 0.244 110 G HA3 -0.300 3.659 3.960 -0.001 0.000 0.244 110 G C 0.411 175.200 174.900 -0.184 0.000 0.998 110 G CA 0.085 45.105 45.100 -0.135 0.000 0.621 110 G HN 0.539 nan 8.290 nan 0.000 0.519 111 K N 0.512 120.737 120.400 -0.291 0.000 2.896 111 K HA 0.250 4.569 4.320 -0.001 0.000 0.210 111 K C 0.234 176.452 176.600 -0.637 0.000 1.116 111 K CA -0.403 55.615 56.287 -0.448 0.000 1.050 111 K CB 0.658 33.074 32.500 -0.139 0.000 0.812 111 K HN 0.295 nan 8.250 nan 0.000 0.462 112 R N 0.854 120.961 120.500 -0.654 0.000 2.229 112 R HA 0.331 4.671 4.340 -0.001 0.000 0.332 112 R C -0.961 174.969 176.300 -0.616 0.000 0.989 112 R CA -0.499 55.284 56.100 -0.528 0.000 0.842 112 R CB 0.638 30.744 30.300 -0.324 0.000 1.119 112 R HN 0.006 nan 8.270 nan 0.000 0.456 113 Y N 0.523 120.639 120.300 -0.307 0.000 2.509 113 Y HA 0.642 5.191 4.550 -0.001 0.000 0.341 113 Y C 0.109 175.970 175.900 -0.065 0.000 1.038 113 Y CA -1.082 56.909 58.100 -0.182 0.000 1.089 113 Y CB 2.172 40.444 38.460 -0.313 0.000 1.241 113 Y HN 0.598 nan 8.280 nan 0.000 0.468 114 A N 2.969 125.908 122.820 0.199 0.000 2.355 114 A HA 0.737 5.057 4.320 -0.001 0.000 0.317 114 A C -0.993 176.708 177.584 0.195 0.000 1.094 114 A CA -0.773 51.364 52.037 0.166 0.000 0.764 114 A CB 0.694 19.760 19.000 0.110 0.000 1.230 114 A HN 0.786 nan 8.150 nan 0.000 0.448 115 L N 2.304 123.642 121.223 0.192 0.000 2.464 115 L HA 0.211 4.551 4.340 -0.001 0.000 0.264 115 L C -1.357 175.563 176.870 0.083 0.000 1.199 115 L CA -1.590 53.344 54.840 0.157 0.000 0.818 115 L CB 0.631 42.796 42.059 0.177 0.000 1.102 115 L HN 0.515 nan 8.230 nan 0.000 0.473 116 P HA -0.121 nan 4.420 nan 0.000 0.220 116 P C 0.387 177.492 177.300 -0.326 0.000 1.148 116 P CA 1.500 64.481 63.100 -0.198 0.000 0.803 116 P CB 0.133 31.625 31.700 -0.347 0.000 0.782 117 H N -1.977 117.156 119.070 0.105 0.000 2.486 117 H HA 0.499 5.054 4.556 -0.001 0.000 0.284 117 H C 0.442 175.837 175.328 0.111 0.000 1.103 117 H CA -0.511 55.600 56.048 0.105 0.000 1.089 117 H CB -0.123 29.689 29.762 0.084 0.000 1.603 117 H HN 0.039 nan 8.280 nan 0.000 0.557 118 A N 1.312 124.237 122.820 0.175 0.000 2.407 118 A HA 0.438 4.758 4.320 -0.001 0.000 0.248 118 A C 0.217 177.899 177.584 0.164 0.000 1.082 118 A CA -0.262 51.869 52.037 0.155 0.000 0.785 118 A CB 0.306 19.387 19.000 0.135 0.000 1.020 118 A HN 0.459 nan 8.150 nan 0.000 0.489 119 R N 0.798 121.391 120.500 0.156 0.000 2.562 119 R HA 0.550 4.889 4.340 -0.001 0.000 0.298 119 R C -1.447 174.933 176.300 0.134 0.000 0.961 119 R CA -0.543 55.681 56.100 0.206 0.000 0.881 119 R CB 1.668 32.092 30.300 0.206 0.000 1.159 119 R HN 0.607 nan 8.270 nan 0.000 0.450 120 I N 3.622 124.265 120.570 0.123 0.000 2.336 120 I HA 0.273 4.442 4.170 -0.001 0.000 0.292 120 I C -0.952 175.218 176.117 0.089 0.000 0.991 120 I CA -0.288 60.964 61.300 -0.080 0.000 1.227 120 I CB 1.369 39.041 38.000 -0.546 0.000 1.366 120 I HN 0.322 nan 8.210 nan 0.000 0.466 121 L N 7.081 128.324 121.223 0.035 0.000 2.356 121 L HA 0.559 4.899 4.340 -0.001 0.000 0.277 121 L C -0.325 176.527 176.870 -0.030 0.000 0.996 121 L CA -0.264 54.613 54.840 0.062 0.000 0.822 121 L CB 1.531 43.617 42.059 0.045 0.000 1.256 121 L HN 0.460 nan 8.230 nan 0.000 0.413 122 M N 3.055 122.642 119.600 -0.021 0.000 2.314 122 M HA 0.493 4.973 4.480 -0.001 0.000 0.342 122 M C -0.765 175.384 176.300 -0.253 0.000 1.171 122 M CA -0.329 54.978 55.300 0.012 0.000 1.098 122 M CB 1.034 33.748 32.600 0.191 0.000 1.559 122 M HN 0.448 nan 8.290 nan 0.000 0.459 123 H N 0.695 119.876 119.070 0.184 0.000 3.046 123 H HA 0.218 4.774 4.556 -0.000 0.000 0.361 123 H C -1.074 174.367 175.328 0.189 0.000 1.235 123 H CA -0.754 55.389 56.048 0.158 0.000 1.146 123 H CB 1.516 31.349 29.762 0.120 0.000 1.859 123 H HN 0.541 nan 8.280 nan 0.000 0.548 124 Q N 3.221 123.217 119.800 0.328 0.000 2.262 124 Q HA 0.138 4.477 4.340 -0.001 0.000 0.272 124 Q C -1.730 174.406 176.000 0.228 0.000 1.076 124 Q CA -1.121 54.857 55.803 0.292 0.000 0.905 124 Q CB 0.626 29.516 28.738 0.252 0.000 1.182 124 Q HN 0.402 nan 8.270 nan 0.000 0.390 137 A N 1.730 124.552 122.820 0.004 0.000 1.865 137 A HA -0.186 4.134 4.320 -0.001 0.000 0.217 137 A C 1.847 179.442 177.584 0.018 0.000 1.191 137 A CA 2.313 54.356 52.037 0.010 0.000 0.623 137 A CB -0.721 18.285 19.000 0.010 0.000 0.826 137 A HN 0.393 nan 8.150 nan 0.000 0.444 138 I N 0.113 120.693 120.570 0.016 0.000 2.264 138 I HA -0.319 3.850 4.170 -0.001 0.000 0.248 138 I C 2.729 178.863 176.117 0.029 0.000 1.111 138 I CA 1.660 62.972 61.300 0.020 0.000 1.382 138 I CB -0.396 37.613 38.000 0.015 0.000 1.060 138 I HN 0.427 nan 8.210 nan 0.000 0.418 139 Q N -0.121 119.695 119.800 0.027 0.000 2.020 139 Q HA -0.223 4.117 4.340 -0.001 0.000 0.202 139 Q C 2.501 178.544 176.000 0.071 0.000 0.982 139 Q CA 1.772 57.599 55.803 0.040 0.000 0.838 139 Q CB -0.442 28.306 28.738 0.018 0.000 0.899 139 Q HN 0.608 nan 8.270 nan 0.000 0.423 140 A N 1.757 124.607 122.820 0.051 0.000 1.884 140 A HA -0.322 3.997 4.320 -0.001 0.000 0.219 140 A C 1.894 179.547 177.584 0.116 0.000 1.197 140 A CA 2.154 54.239 52.037 0.079 0.000 0.637 140 A CB -0.756 18.270 19.000 0.042 0.000 0.827 140 A HN 0.470 nan 8.150 nan 0.000 0.450 141 E N -0.394 119.849 120.200 0.071 0.000 2.058 141 E HA -0.283 4.067 4.350 -0.001 0.000 0.194 141 E C 2.282 178.914 176.600 0.053 0.000 0.997 141 E CA 1.556 57.988 56.400 0.054 0.000 0.801 141 E CB -0.351 29.368 29.700 0.033 0.000 0.746 141 E HN 0.795 nan 8.360 nan 0.000 0.450 142 Q N 0.156 119.992 119.800 0.060 0.000 2.030 142 Q HA -0.190 4.149 4.340 -0.001 0.000 0.204 142 Q C 2.102 178.126 176.000 0.040 0.000 0.986 142 Q CA 1.556 57.384 55.803 0.042 0.000 0.843 142 Q CB -0.336 28.430 28.738 0.048 0.000 0.904 142 Q HN 0.240 nan 8.270 nan 0.000 0.420 143 F N 1.327 121.255 119.950 -0.036 0.000 2.065 143 F HA -0.295 4.232 4.527 0.000 0.000 0.298 143 F C 2.261 178.022 175.800 -0.064 0.000 1.112 143 F CA 1.559 59.527 58.000 -0.053 0.000 1.212 143 F CB -0.571 38.403 39.000 -0.044 0.000 0.975 143 F HN 0.052 nan 8.300 nan 0.000 0.476 144 A N -0.055 122.811 122.820 0.077 0.000 1.903 144 A HA -0.248 4.072 4.320 -0.001 0.000 0.219 144 A C 2.332 179.833 177.584 -0.138 0.000 1.191 144 A CA 2.571 54.595 52.037 -0.022 0.000 0.638 144 A CB -1.545 17.489 19.000 0.057 0.000 0.823 144 A HN 0.328 nan 8.150 nan 0.000 0.451 145 V N 0.752 120.605 119.914 -0.103 0.000 2.261 145 V HA -0.308 3.812 4.120 -0.001 0.000 0.246 145 V C 2.478 178.458 176.094 -0.190 0.000 1.047 145 V CA 2.186 64.421 62.300 -0.110 0.000 1.015 145 V CB -0.893 30.894 31.823 -0.060 0.000 0.642 145 V HN 0.672 nan 8.190 nan 0.000 0.446 146 I N 0.175 120.591 120.570 -0.256 0.000 2.208 146 I HA -0.287 3.882 4.170 -0.001 0.000 0.245 146 I C 2.495 178.324 176.117 -0.480 0.000 1.097 146 I CA 2.295 63.400 61.300 -0.325 0.000 1.363 146 I CB -0.755 37.049 38.000 -0.327 0.000 1.051 146 I HN 0.260 nan 8.210 nan 0.000 0.413 147 K N 2.067 122.065 120.400 -0.670 0.000 2.026 147 K HA -0.236 4.083 4.320 -0.001 0.000 0.208 147 K C 2.306 178.527 176.600 -0.632 0.000 1.048 147 K CA 1.756 57.556 56.287 -0.811 0.000 0.929 147 K CB -0.152 31.806 32.500 -0.904 0.000 0.713 147 K HN 0.200 nan 8.250 nan 0.000 0.439 148 K N 0.338 120.552 120.400 -0.310 0.000 2.032 148 K HA -0.188 4.132 4.320 -0.001 0.000 0.209 148 K C 2.068 178.595 176.600 -0.121 0.000 1.048 148 K CA 1.653 57.881 56.287 -0.097 0.000 0.927 148 K CB -0.017 32.460 32.500 -0.038 0.000 0.712 148 K HN 0.149 nan 8.250 nan 0.000 0.441 149 E N 0.577 120.668 120.200 -0.182 0.000 2.118 149 E HA -0.218 4.131 4.350 -0.001 0.000 0.195 149 E C 1.905 178.376 176.600 -0.215 0.000 0.992 149 E CA 0.944 57.251 56.400 -0.156 0.000 0.804 149 E CB -0.144 29.471 29.700 -0.141 0.000 0.741 149 E HN 0.362 nan 8.360 nan 0.000 0.458 150 M N -0.095 119.277 119.600 -0.380 0.000 2.065 150 M HA -0.193 4.286 4.480 -0.001 0.000 0.259 150 M C 2.044 178.189 176.300 -0.259 0.000 1.071 150 M CA 1.481 56.450 55.300 -0.552 0.000 1.109 150 M CB -0.752 31.392 32.600 -0.761 0.000 1.313 150 M HN 0.006 nan 8.290 nan 0.000 0.408 151 F N 0.301 120.150 119.950 -0.168 0.000 2.120 151 F HA -0.235 4.292 4.527 -0.001 0.000 0.300 151 F C 2.784 178.526 175.800 -0.096 0.000 1.095 151 F CA 1.847 59.795 58.000 -0.088 0.000 1.249 151 F CB -1.359 37.600 39.000 -0.067 0.000 0.995 151 F HN 0.308 nan 8.300 nan 0.000 0.480 152 R N 0.545 121.085 120.500 0.065 0.000 2.070 152 R HA -0.157 4.182 4.340 -0.001 0.000 0.233 152 R C 2.195 178.408 176.300 -0.146 0.000 1.137 152 R CA 1.536 57.617 56.100 -0.032 0.000 0.945 152 R CB -0.603 29.671 30.300 -0.044 0.000 0.845 152 R HN 0.302 nan 8.270 nan 0.000 0.430 153 L N 0.440 121.532 121.223 -0.219 0.000 2.291 153 L HA -0.082 4.257 4.340 -0.001 0.000 0.214 153 L C 2.179 178.469 176.870 -0.966 0.000 1.120 153 L CA 1.114 55.602 54.840 -0.586 0.000 0.799 153 L CB -0.381 41.360 42.059 -0.529 0.000 0.925 153 L HN 0.395 nan 8.230 nan 0.000 0.446 154 N N -0.447 118.084 118.700 -0.281 0.000 2.300 154 N HA -0.113 4.626 4.740 -0.001 0.000 0.179 154 N C 1.957 177.418 175.510 -0.082 0.000 1.016 154 N CA 0.742 53.749 53.050 -0.072 0.000 0.876 154 N CB 0.106 38.776 38.487 0.306 0.000 0.979 154 N HN 0.295 nan 8.380 nan 0.000 0.432 155 A N 1.561 124.329 122.820 -0.086 0.000 1.933 155 A HA -0.217 4.103 4.320 -0.001 0.000 0.218 155 A C 1.917 179.414 177.584 -0.146 0.000 1.175 155 A CA 1.724 53.700 52.037 -0.102 0.000 0.628 155 A CB -0.572 18.380 19.000 -0.080 0.000 0.814 155 A HN 0.644 nan 8.150 nan 0.000 0.444 156 E N -1.505 118.567 120.200 -0.213 0.000 2.158 156 E HA -0.117 4.232 4.350 -0.001 0.000 0.191 156 E C 1.511 178.090 176.600 -0.034 0.000 0.982 156 E CA 0.903 57.214 56.400 -0.149 0.000 0.823 156 E CB -0.402 29.216 29.700 -0.138 0.000 0.766 156 E HN 0.436 nan 8.360 nan 0.000 0.468 157 F N 2.153 122.051 119.950 -0.087 0.000 2.186 157 F HA -0.057 4.469 4.527 -0.001 0.000 0.299 157 F C 2.646 178.359 175.800 -0.145 0.000 1.090 157 F CA 1.639 59.567 58.000 -0.119 0.000 1.307 157 F CB -1.055 37.852 39.000 -0.155 0.000 1.019 157 F HN 0.246 nan 8.300 nan 0.000 0.489 158 T N -4.086 110.465 114.554 -0.006 0.000 3.037 158 T HA 0.407 4.756 4.350 -0.001 0.000 0.252 158 T C 1.786 176.342 174.700 -0.241 0.000 1.073 158 T CA 0.653 62.638 62.100 -0.191 0.000 1.091 158 T CB 0.037 68.684 68.868 -0.368 0.000 0.935 158 T HN 0.414 nan 8.240 nan 0.000 0.488 159 G N 1.236 109.923 108.800 -0.187 0.000 2.141 159 G HA2 -0.183 3.776 3.960 -0.001 0.000 0.242 159 G HA3 -0.183 3.776 3.960 -0.001 0.000 0.242 159 G C -0.199 174.559 174.900 -0.237 0.000 0.982 159 G CA -0.221 44.766 45.100 -0.187 0.000 0.662 159 G HN 0.613 nan 8.290 nan 0.000 0.527 160 Q N 0.506 120.130 119.800 -0.293 0.000 2.235 160 Q HA 0.453 4.792 4.340 -0.001 0.000 0.256 160 Q C -2.321 173.568 176.000 -0.184 0.000 0.951 160 Q CA -1.931 53.687 55.803 -0.309 0.000 0.890 160 Q CB 1.806 30.257 28.738 -0.478 0.000 1.279 160 Q HN 0.262 nan 8.270 nan 0.000 0.444 161 P HA 0.031 nan 4.420 nan 0.000 0.266 161 P C 0.847 178.090 177.300 -0.094 0.000 1.195 161 P CA 0.210 63.248 63.100 -0.103 0.000 0.768 161 P CB 0.656 32.304 31.700 -0.087 0.000 0.838 162 I N 1.379 121.900 120.570 -0.082 0.000 2.229 162 I HA -0.343 3.826 4.170 -0.001 0.000 0.250 162 I C 1.853 177.890 176.117 -0.134 0.000 1.096 162 I CA 1.820 63.065 61.300 -0.090 0.000 1.358 162 I CB -0.568 37.393 38.000 -0.065 0.000 1.047 162 I HN 0.369 nan 8.210 nan 0.000 0.422 163 E N 0.200 120.338 120.200 -0.103 0.000 2.107 163 E HA -0.188 4.162 4.350 -0.001 0.000 0.191 163 E C 2.126 178.673 176.600 -0.087 0.000 0.982 163 E CA 0.783 57.121 56.400 -0.103 0.000 0.809 163 E CB -0.166 29.491 29.700 -0.071 0.000 0.756 163 E HN 0.301 nan 8.360 nan 0.000 0.459 164 R N 0.573 121.037 120.500 -0.060 0.000 2.061 164 R HA -0.061 4.278 4.340 -0.001 0.000 0.230 164 R C 2.006 178.325 176.300 0.032 0.000 1.140 164 R CA 1.115 57.212 56.100 -0.005 0.000 0.940 164 R CB -0.470 29.827 30.300 -0.005 0.000 0.839 164 R HN 0.065 nan 8.270 nan 0.000 0.429 165 I N 1.468 122.048 120.570 0.017 0.000 2.113 165 I HA -0.357 3.813 4.170 -0.001 0.000 0.242 165 I C 2.082 178.136 176.117 -0.106 0.000 1.057 165 I CA 1.917 63.245 61.300 0.048 0.000 1.314 165 I CB -1.250 36.771 38.000 0.036 0.000 1.022 165 I HN 0.416 nan 8.210 nan 0.000 0.408 166 E N 0.549 120.550 120.200 -0.332 0.000 2.031 166 E HA -0.174 4.176 4.350 -0.001 0.000 0.193 166 E C 2.332 178.805 176.600 -0.211 0.000 0.994 166 E CA 1.394 57.467 56.400 -0.545 0.000 0.800 166 E CB -0.168 29.166 29.700 -0.610 0.000 0.752 166 E HN 0.522 nan 8.360 nan 0.000 0.447 167 A N 1.742 124.493 122.820 -0.115 0.000 1.908 167 A HA -0.235 4.084 4.320 -0.001 0.000 0.218 167 A C 1.739 179.327 177.584 0.007 0.000 1.181 167 A CA 1.899 53.913 52.037 -0.038 0.000 0.627 167 A CB -0.462 18.523 19.000 -0.025 0.000 0.818 167 A HN 0.114 nan 8.150 nan 0.000 0.445 168 D N -0.455 119.970 120.400 0.042 0.000 2.219 168 D HA -0.041 4.599 4.640 -0.001 0.000 0.205 168 D C 2.180 178.533 176.300 0.088 0.000 0.970 168 D CA 1.343 55.392 54.000 0.081 0.000 0.851 168 D CB -0.102 40.806 40.800 0.180 0.000 0.943 168 D HN 0.394 nan 8.370 nan 0.000 0.488 169 S N 0.099 115.857 115.700 0.098 0.000 2.377 169 S HA -0.085 4.385 4.470 -0.001 0.000 0.223 169 S C 1.483 176.160 174.600 0.128 0.000 1.030 169 S CA 0.427 58.715 58.200 0.146 0.000 0.970 169 S CB 0.044 63.388 63.200 0.240 0.000 0.830 169 S HN 0.240 nan 8.310 nan 0.000 0.473 170 D N 1.647 122.099 120.400 0.088 0.000 2.158 170 D HA -0.141 4.498 4.640 -0.001 0.000 0.197 170 D C 1.734 178.081 176.300 0.077 0.000 0.995 170 D CA 1.000 55.050 54.000 0.083 0.000 0.846 170 D CB -0.045 40.782 40.800 0.044 0.000 0.941 170 D HN 0.524 nan 8.370 nan 0.000 0.456 171 R N 0.120 120.655 120.500 0.058 0.000 2.507 171 R HA 0.107 4.447 4.340 -0.001 0.000 0.298 171 R C -0.354 175.975 176.300 0.049 0.000 0.999 171 R CA -0.188 55.941 56.100 0.048 0.000 1.082 171 R CB 0.238 30.553 30.300 0.026 0.000 1.246 171 R HN -0.284 nan 8.270 nan 0.000 0.553 172 D N 1.597 122.026 120.400 0.049 0.000 2.699 172 D HA -0.190 4.449 4.640 -0.001 0.000 0.239 172 D C -0.647 175.659 176.300 0.010 0.000 1.136 172 D CA 0.900 54.898 54.000 -0.004 0.000 0.668 172 D CB -0.644 40.194 40.800 0.064 0.000 1.060 172 D HN 0.491 nan 8.370 nan 0.000 0.429 173 R N 0.823 121.314 120.500 -0.014 0.000 2.585 173 R HA 0.176 4.516 4.340 -0.001 0.000 0.275 173 R C 0.557 176.816 176.300 -0.068 0.000 1.018 173 R CA 0.117 56.142 56.100 -0.125 0.000 1.072 173 R CB 0.427 30.595 30.300 -0.220 0.000 0.953 173 R HN 0.382 nan 8.270 nan 0.000 0.419 174 W N 4.337 125.432 121.300 -0.342 0.000 2.820 174 W HA 0.562 5.221 4.660 -0.001 0.000 0.350 174 W C -2.021 174.238 176.519 -0.433 0.000 1.116 174 W CA -1.340 55.879 57.345 -0.209 0.000 1.146 174 W CB 0.576 29.978 29.460 -0.096 0.000 1.433 174 W HN 0.331 nan 8.180 nan 0.000 0.561 175 F N 1.044 121.020 119.950 0.044 0.000 2.591 175 F HA 0.373 4.899 4.527 -0.001 0.000 0.309 175 F C 0.861 176.716 175.800 0.092 0.000 1.098 175 F CA -0.824 57.108 58.000 -0.114 0.000 0.937 175 F CB 2.019 40.995 39.000 -0.040 0.000 1.250 175 F HN 0.368 nan 8.300 nan 0.000 0.447 176 T N -0.952 113.712 114.554 0.184 0.000 2.788 176 T HA 0.500 4.850 4.350 -0.001 0.000 0.287 176 T C 1.260 176.076 174.700 0.194 0.000 1.007 176 T CA -0.105 62.129 62.100 0.222 0.000 1.005 176 T CB 1.289 70.239 68.868 0.136 0.000 1.012 176 T HN 0.742 nan 8.240 nan 0.000 0.530 177 A N 1.317 124.224 122.820 0.146 0.000 1.873 177 A HA 0.022 4.342 4.320 -0.001 0.000 0.218 177 A C 2.736 180.387 177.584 0.112 0.000 1.193 177 A CA 2.588 54.692 52.037 0.112 0.000 0.629 177 A CB -1.741 17.302 19.000 0.072 0.000 0.826 177 A HN 1.365 nan 8.150 nan 0.000 0.447 178 A N -0.375 122.500 122.820 0.092 0.000 1.884 178 A HA -0.282 4.037 4.320 -0.001 0.000 0.219 178 A C 1.929 179.582 177.584 0.114 0.000 1.197 178 A CA 2.104 54.191 52.037 0.082 0.000 0.637 178 A CB -0.774 18.262 19.000 0.059 0.000 0.827 178 A HN 0.681 nan 8.150 nan 0.000 0.450 179 E N -0.556 119.736 120.200 0.152 0.000 2.110 179 E HA -0.053 4.296 4.350 -0.001 0.000 0.193 179 E C 2.317 179.131 176.600 0.356 0.000 0.988 179 E CA 0.912 57.463 56.400 0.251 0.000 0.804 179 E CB -0.299 29.541 29.700 0.234 0.000 0.745 179 E HN 0.641 nan 8.360 nan 0.000 0.458 180 A N 1.203 124.200 122.820 0.295 0.000 1.902 180 A HA -0.170 4.150 4.320 -0.001 0.000 0.217 180 A C 2.173 179.888 177.584 0.218 0.000 1.181 180 A CA 1.068 53.272 52.037 0.278 0.000 0.623 180 A CB -0.572 18.528 19.000 0.167 0.000 0.818 180 A HN 0.239 nan 8.150 nan 0.000 0.443 181 L N 0.081 121.383 121.223 0.131 0.000 1.989 181 L HA -0.188 4.152 4.340 -0.001 0.000 0.211 181 L C 2.262 179.152 176.870 0.034 0.000 1.071 181 L CA 2.868 57.740 54.840 0.054 0.000 0.749 181 L CB -0.790 41.291 42.059 0.037 0.000 0.890 181 L HN 0.555 nan 8.230 nan 0.000 0.431 182 E N -1.635 118.611 120.200 0.077 0.000 2.070 182 E HA -0.330 4.020 4.350 -0.001 0.000 0.197 182 E C 2.179 178.810 176.600 0.052 0.000 1.004 182 E CA 1.869 58.309 56.400 0.066 0.000 0.805 182 E CB -0.468 29.294 29.700 0.104 0.000 0.744 182 E HN 0.632 nan 8.360 nan 0.000 0.451 183 Y N -0.922 119.319 120.300 -0.098 0.000 2.373 183 Y HA 0.031 4.580 4.550 -0.001 0.000 0.293 183 Y C 1.366 177.011 175.900 -0.426 0.000 1.129 183 Y CA 1.661 59.604 58.100 -0.262 0.000 1.226 183 Y CB 0.568 38.767 38.460 -0.435 0.000 1.000 183 Y HN 0.205 nan 8.280 nan 0.000 0.549 184 G N -2.016 106.636 108.800 -0.246 0.000 2.148 184 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.157 184 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.157 184 G C 0.715 175.470 174.900 -0.243 0.000 1.012 184 G CA 0.034 44.975 45.100 -0.265 0.000 0.677 184 G HN 0.385 nan 8.290 nan 0.000 0.506 185 F N 0.367 120.285 119.950 -0.053 0.000 2.365 185 F HA 0.304 4.831 4.527 -0.001 0.000 0.300 185 F C 1.646 177.373 175.800 -0.122 0.000 1.090 185 F CA 1.464 59.417 58.000 -0.079 0.000 1.408 185 F CB 0.270 39.192 39.000 -0.130 0.000 1.060 185 F HN 0.388 nan 8.300 nan 0.000 0.534 186 V N -5.061 114.872 119.914 0.032 0.000 3.206 186 V HA 0.400 4.520 4.120 -0.001 0.000 0.305 186 V C -0.560 175.419 176.094 -0.193 0.000 1.257 186 V CA -0.945 61.305 62.300 -0.084 0.000 1.057 186 V CB 1.983 33.791 31.823 -0.025 0.000 1.075 186 V HN -0.162 nan 8.190 nan 0.000 0.443 187 D N -1.286 118.906 120.400 -0.346 0.000 2.470 187 D HA 0.214 4.854 4.640 -0.001 0.000 0.238 187 D C -0.150 175.684 176.300 -0.777 0.000 1.054 187 D CA 0.757 54.416 54.000 -0.569 0.000 0.896 187 D CB 0.537 40.913 40.800 -0.706 0.000 1.118 187 D HN 0.717 nan 8.370 nan 0.000 0.497 188 H N -0.023 118.953 119.070 -0.157 0.000 2.851 188 H HA 0.435 4.991 4.556 -0.001 0.000 0.372 188 H C -0.353 175.034 175.328 0.099 0.000 1.158 188 H CA -0.529 55.517 56.048 -0.002 0.000 1.159 188 H CB 2.306 32.120 29.762 0.085 0.000 1.757 188 H HN -0.160 nan 8.280 nan 0.000 0.546 189 I N 3.716 124.419 120.570 0.223 0.000 2.331 189 I HA 0.193 4.363 4.170 -0.001 0.000 0.292 189 I C 0.370 176.609 176.117 0.202 0.000 0.998 189 I CA -0.498 60.912 61.300 0.184 0.000 1.267 189 I CB 0.743 38.806 38.000 0.106 0.000 1.386 189 I HN 0.271 nan 8.210 nan 0.000 0.476 190 I N 4.800 125.488 120.570 0.197 0.000 2.488 190 I HA 0.604 4.774 4.170 -0.001 0.000 0.299 190 I C 0.125 176.294 176.117 0.086 0.000 0.984 190 I CA -0.162 61.221 61.300 0.138 0.000 1.250 190 I CB 1.402 39.468 38.000 0.110 0.000 1.389 190 I HN 0.478 nan 8.210 nan 0.000 0.488 191 T N 0.000 114.590 114.554 0.060 0.000 3.816 191 T HA 0.000 4.350 4.350 -0.001 0.000 0.228 191 T CA 0.000 62.128 62.100 0.046 0.000 1.349 191 T CB 0.000 68.893 68.868 0.042 0.000 0.612 191 T HN 0.000 nan 8.240 nan 0.000 0.658