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 3jse_1_O DATA FIRST_RESID 4 DATA SEQUENCE KRAALIQNLR DSYTETSSFA VIEEWAAGTL QEIEGIAKAA AEAHGVIRNS DATA SEQUENCE TYGRAQAEKS PEQLLGVLQR YQDLCHNVYC QAETIRTVIA IRIPEHKEED DATA SEQUENCE NLGVAVQHAV LKIIDELEIK TLGSGEKSGS GGAPTPIGMY ALREYLSARS DATA SEQUENCE TVEDKLLGXX XXXXXXXXGG SQSPSLLLEL RQIDADFMLK VELATTHLST DATA SEQUENCE MVRAVINAYL LNWKKLIQPR TGTDHMFS 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.603 176.600 0.006 0.000 0.988 4 K CA 0.000 56.290 56.287 0.004 0.000 0.838 4 K CB 0.000 32.503 32.500 0.004 0.000 1.064 5 R N 1.545 122.048 120.500 0.005 0.000 2.075 5 R HA -0.007 4.331 4.340 -0.003 0.000 0.232 5 R C 1.719 178.023 176.300 0.007 0.000 1.126 5 R CA 1.755 57.858 56.100 0.006 0.000 0.963 5 R CB -0.148 30.155 30.300 0.004 0.000 0.858 5 R HN 0.648 nan 8.270 nan 0.000 0.435 6 A N 1.200 124.024 122.820 0.005 0.000 1.930 6 A HA -0.058 4.260 4.320 -0.003 0.000 0.217 6 A C 2.359 179.948 177.584 0.009 0.000 1.175 6 A CA 1.478 53.519 52.037 0.006 0.000 0.627 6 A CB -0.672 18.330 19.000 0.003 0.000 0.815 6 A HN 0.375 nan 8.150 nan 0.000 0.443 7 A N 0.001 122.826 122.820 0.008 0.000 1.892 7 A HA -0.142 4.176 4.320 -0.003 0.000 0.218 7 A C 2.179 179.771 177.584 0.014 0.000 1.188 7 A CA 1.676 53.720 52.037 0.010 0.000 0.631 7 A CB -0.686 18.320 19.000 0.009 0.000 0.822 7 A HN 0.485 nan 8.150 nan 0.000 0.447 8 L N -0.622 120.610 121.223 0.014 0.000 2.017 8 L HA -0.197 4.141 4.340 -0.003 0.000 0.208 8 L C 2.538 179.421 176.870 0.021 0.000 1.073 8 L CA 1.415 56.266 54.840 0.017 0.000 0.745 8 L CB -0.467 41.601 42.059 0.014 0.000 0.894 8 L HN 0.408 nan 8.230 nan 0.000 0.432 9 I N -0.897 119.684 120.570 0.018 0.000 2.252 9 I HA -0.286 3.882 4.170 -0.003 0.000 0.245 9 I C 2.630 178.762 176.117 0.026 0.000 1.102 9 I CA 0.959 62.271 61.300 0.020 0.000 1.385 9 I CB -0.241 37.768 38.000 0.015 0.000 1.064 9 I HN 0.307 nan 8.210 nan 0.000 0.414 10 Q N 1.365 121.178 119.800 0.022 0.000 2.096 10 Q HA -0.194 4.144 4.340 -0.003 0.000 0.204 10 Q C 1.906 177.925 176.000 0.031 0.000 0.982 10 Q CA 1.769 57.586 55.803 0.024 0.000 0.850 10 Q CB -0.221 28.527 28.738 0.017 0.000 0.901 10 Q HN 0.416 nan 8.270 nan 0.000 0.422 11 N N -0.244 118.475 118.700 0.032 0.000 2.069 11 N HA -0.149 4.589 4.740 -0.003 0.000 0.191 11 N C 1.734 177.282 175.510 0.064 0.000 1.031 11 N CA 1.196 54.270 53.050 0.039 0.000 0.852 11 N CB -0.464 38.044 38.487 0.035 0.000 1.018 11 N HN 0.269 nan 8.380 nan 0.000 0.423 12 L N 0.841 122.104 121.223 0.067 0.000 2.013 12 L HA -0.192 4.146 4.340 -0.003 0.000 0.212 12 L C 2.457 179.406 176.870 0.131 0.000 1.073 12 L CA 1.467 56.364 54.840 0.096 0.000 0.753 12 L CB -0.231 41.860 42.059 0.054 0.000 0.890 12 L HN 0.204 nan 8.230 nan 0.000 0.432 13 R N -0.669 119.884 120.500 0.087 0.000 2.093 13 R HA -0.091 4.247 4.340 -0.003 0.000 0.224 13 R C 1.851 178.198 176.300 0.079 0.000 1.101 13 R CA 1.013 57.166 56.100 0.088 0.000 0.979 13 R CB -0.276 30.058 30.300 0.057 0.000 0.877 13 R HN 0.338 nan 8.270 nan 0.000 0.441 14 D N 0.443 120.875 120.400 0.054 0.000 2.182 14 D HA -0.112 4.526 4.640 -0.003 0.000 0.201 14 D C 1.756 178.062 176.300 0.011 0.000 0.986 14 D CA 1.366 55.383 54.000 0.029 0.000 0.847 14 D CB -0.069 40.742 40.800 0.018 0.000 0.942 14 D HN 0.053 nan 8.370 nan 0.000 0.467 15 S N -0.739 114.982 115.700 0.035 0.000 2.377 15 S HA -0.069 4.399 4.470 -0.003 0.000 0.223 15 S C 0.371 174.840 174.600 -0.218 0.000 1.030 15 S CA 0.489 58.653 58.200 -0.061 0.000 0.970 15 S CB -0.039 63.180 63.200 0.033 0.000 0.830 15 S HN 0.245 nan 8.310 nan 0.000 0.473 16 Y N 2.555 122.856 120.300 0.001 0.000 2.721 16 Y HA 0.375 4.923 4.550 -0.003 0.000 0.328 16 Y C 0.826 176.732 175.900 0.010 0.000 1.003 16 Y CA -1.029 57.071 58.100 -0.000 0.000 1.275 16 Y CB 0.282 38.741 38.460 -0.001 0.000 1.097 16 Y HN 0.099 nan 8.280 nan 0.000 0.514 17 T N -2.661 111.935 114.554 0.070 0.000 2.880 17 T HA 0.173 4.522 4.350 -0.003 0.000 0.279 17 T C 1.134 175.883 174.700 0.080 0.000 0.990 17 T CA -0.641 61.498 62.100 0.065 0.000 0.938 17 T CB 1.400 70.282 68.868 0.023 0.000 1.206 17 T HN 0.484 nan 8.240 nan 0.000 0.573 18 E N 0.174 120.422 120.200 0.081 0.000 2.204 18 E HA -0.112 4.236 4.350 -0.003 0.000 0.194 18 E C 1.958 178.597 176.600 0.064 0.000 0.989 18 E CA 1.712 58.173 56.400 0.102 0.000 0.824 18 E CB -0.627 29.127 29.700 0.089 0.000 0.756 18 E HN 0.883 nan 8.360 nan 0.000 0.477 19 T N -1.809 112.761 114.554 0.027 0.000 3.055 19 T HA 0.041 4.390 4.350 -0.003 0.000 0.265 19 T C 2.073 176.784 174.700 0.019 0.000 1.111 19 T CA 0.824 62.953 62.100 0.049 0.000 1.118 19 T CB 0.013 68.893 68.868 0.019 0.000 0.909 19 T HN -0.066 nan 8.240 nan 0.000 0.501 20 S N 2.659 118.353 115.700 -0.010 0.000 2.348 20 S HA -0.128 4.340 4.470 -0.003 0.000 0.221 20 S C 2.547 177.096 174.600 -0.085 0.000 1.033 20 S CA 1.562 59.730 58.200 -0.054 0.000 1.010 20 S CB -0.554 62.624 63.200 -0.037 0.000 0.891 20 S HN 0.828 nan 8.310 nan 0.000 0.442 21 S N 1.208 116.880 115.700 -0.046 0.000 2.406 21 S HA 0.006 4.474 4.470 -0.003 0.000 0.228 21 S C 1.621 176.019 174.600 -0.336 0.000 1.020 21 S CA 0.533 58.625 58.200 -0.180 0.000 0.965 21 S CB -0.619 62.557 63.200 -0.040 0.000 0.798 21 S HN 0.408 nan 8.310 nan 0.000 0.488 22 F N 3.347 123.110 119.950 -0.312 0.000 2.113 22 F HA 0.171 4.696 4.527 -0.003 0.000 0.297 22 F C 2.554 178.166 175.800 -0.313 0.000 1.103 22 F CA 0.329 58.133 58.000 -0.327 0.000 1.248 22 F CB -1.177 37.696 39.000 -0.211 0.000 0.999 22 F HN 0.253 nan 8.300 nan 0.000 0.475 23 A N 0.280 122.906 122.820 -0.323 0.000 1.896 23 A HA -0.272 4.046 4.320 -0.003 0.000 0.220 23 A C 2.379 179.685 177.584 -0.464 0.000 1.206 23 A CA 2.867 54.678 52.037 -0.377 0.000 0.647 23 A CB -1.568 17.300 19.000 -0.221 0.000 0.828 23 A HN 0.285 nan 8.150 nan 0.000 0.455 24 V N 0.347 119.962 119.914 -0.500 0.000 2.332 24 V HA -0.268 3.850 4.120 -0.003 0.000 0.248 24 V C 2.415 177.964 176.094 -0.908 0.000 1.055 24 V CA 1.919 63.789 62.300 -0.717 0.000 1.038 24 V CB -0.663 30.654 31.823 -0.844 0.000 0.651 24 V HN 0.554 nan 8.190 nan 0.000 0.450 25 I N -0.252 119.849 120.570 -0.782 0.000 2.439 25 I HA -0.135 4.033 4.170 -0.003 0.000 0.251 25 I C 2.483 178.379 176.117 -0.368 0.000 1.139 25 I CA 1.319 62.278 61.300 -0.568 0.000 1.438 25 I CB -1.076 36.642 38.000 -0.469 0.000 1.085 25 I HN 0.469 nan 8.210 nan 0.000 0.427 26 E N 0.565 120.442 120.200 -0.539 0.000 2.077 26 E HA -0.268 4.080 4.350 -0.003 0.000 0.193 26 E C 2.005 178.471 176.600 -0.223 0.000 0.989 26 E CA 1.231 57.374 56.400 -0.429 0.000 0.800 26 E CB 0.006 29.354 29.700 -0.587 0.000 0.746 26 E HN 0.336 nan 8.360 nan 0.000 0.452 27 E N 0.503 120.565 120.200 -0.230 0.000 2.051 27 E HA -0.191 4.158 4.350 -0.003 0.000 0.192 27 E C 1.597 178.261 176.600 0.107 0.000 0.991 27 E CA 1.262 57.613 56.400 -0.081 0.000 0.799 27 E CB -0.286 29.351 29.700 -0.105 0.000 0.748 27 E HN 0.259 nan 8.360 nan 0.000 0.449 28 W N 0.745 121.969 121.300 -0.128 0.000 2.358 28 W HA 0.044 4.702 4.660 -0.003 0.000 0.303 28 W C 2.478 178.952 176.519 -0.075 0.000 1.208 28 W CA 1.253 58.541 57.345 -0.095 0.000 1.274 28 W CB -1.341 28.060 29.460 -0.099 0.000 1.138 28 W HN 0.272 nan 8.180 nan 0.000 0.515 29 A N -0.241 122.659 122.820 0.134 0.000 1.933 29 A HA 0.095 4.413 4.320 -0.003 0.000 0.218 29 A C 2.048 179.654 177.584 0.036 0.000 1.175 29 A CA 2.583 54.658 52.037 0.065 0.000 0.628 29 A CB -0.813 18.202 19.000 0.025 0.000 0.814 29 A HN 0.131 nan 8.150 nan 0.000 0.444 30 A N -1.332 121.502 122.820 0.023 0.000 2.686 30 A HA 0.486 4.804 4.320 -0.003 0.000 0.221 30 A C 2.317 179.912 177.584 0.018 0.000 2.249 30 A CA 1.020 53.062 52.037 0.009 0.000 1.005 30 A CB -1.384 17.608 19.000 -0.014 0.000 1.391 30 A HN 0.740 nan 8.150 nan 0.000 0.536 31 G N -0.445 108.365 108.800 0.017 0.000 2.631 31 G HA2 -0.278 3.680 3.960 -0.003 0.000 0.219 31 G HA3 -0.278 3.680 3.960 -0.003 0.000 0.219 31 G C 1.511 176.427 174.900 0.028 0.000 1.214 31 G CA 2.239 47.352 45.100 0.021 0.000 0.785 31 G HN 0.485 nan 8.290 nan 0.000 0.596 32 T N 1.233 115.818 114.554 0.052 0.000 2.720 32 T HA -0.047 4.301 4.350 -0.003 0.000 0.268 32 T C 2.460 177.144 174.700 -0.027 0.000 1.037 32 T CA 1.175 63.285 62.100 0.016 0.000 1.144 32 T CB -0.232 68.643 68.868 0.013 0.000 0.864 32 T HN 0.154 nan 8.240 nan 0.000 0.444 33 L N 0.500 121.713 121.223 -0.017 0.000 2.141 33 L HA -0.106 4.232 4.340 -0.003 0.000 0.209 33 L C 2.937 179.800 176.870 -0.012 0.000 1.094 33 L CA 1.240 56.065 54.840 -0.026 0.000 0.763 33 L CB -0.466 41.586 42.059 -0.012 0.000 0.908 33 L HN 0.305 nan 8.230 nan 0.000 0.437 34 Q N -0.388 119.411 119.800 -0.001 0.000 2.046 34 Q HA -0.259 4.079 4.340 -0.003 0.000 0.200 34 Q C 2.124 178.126 176.000 0.004 0.000 0.975 34 Q CA 1.672 57.476 55.803 0.002 0.000 0.836 34 Q CB 0.043 28.784 28.738 0.005 0.000 0.896 34 Q HN 0.304 nan 8.270 nan 0.000 0.428 35 E N 0.945 121.148 120.200 0.006 0.000 2.110 35 E HA -0.163 4.185 4.350 -0.003 0.000 0.193 35 E C 1.600 178.210 176.600 0.017 0.000 0.988 35 E CA 1.089 57.496 56.400 0.012 0.000 0.804 35 E CB -0.251 29.457 29.700 0.013 0.000 0.745 35 E HN 0.366 nan 8.360 nan 0.000 0.458 36 I N 0.522 121.095 120.570 0.006 0.000 2.226 36 I HA -0.226 3.942 4.170 -0.003 0.000 0.245 36 I C 2.585 178.710 176.117 0.013 0.000 1.100 36 I CA 1.578 62.888 61.300 0.018 0.000 1.374 36 I CB -0.277 37.717 38.000 -0.011 0.000 1.057 36 I HN 0.248 nan 8.210 nan 0.000 0.413 37 E N 0.832 121.033 120.200 0.001 0.000 2.106 37 E HA -0.162 4.186 4.350 -0.003 0.000 0.192 37 E C 2.303 178.904 176.600 0.001 0.000 0.984 37 E CA 1.092 57.491 56.400 -0.002 0.000 0.806 37 E CB -0.158 29.540 29.700 -0.004 0.000 0.750 37 E HN 0.517 nan 8.360 nan 0.000 0.458 38 G N 1.310 110.115 108.800 0.007 0.000 2.418 38 G HA2 -0.249 3.709 3.960 -0.003 0.000 0.217 38 G HA3 -0.249 3.709 3.960 -0.003 0.000 0.217 38 G C 1.566 176.474 174.900 0.012 0.000 1.158 38 G CA 0.800 45.906 45.100 0.010 0.000 0.771 38 G HN 0.224 nan 8.290 nan 0.000 0.545 39 I N 1.390 121.973 120.570 0.023 0.000 2.226 39 I HA -0.175 3.993 4.170 -0.003 0.000 0.245 39 I C 3.297 179.408 176.117 -0.011 0.000 1.100 39 I CA 0.896 62.212 61.300 0.026 0.000 1.374 39 I CB -0.225 37.825 38.000 0.082 0.000 1.057 39 I HN 0.245 nan 8.210 nan 0.000 0.413 40 A N 0.795 123.603 122.820 -0.020 0.000 1.908 40 A HA -0.216 4.102 4.320 -0.003 0.000 0.218 40 A C 2.301 179.865 177.584 -0.033 0.000 1.181 40 A CA 1.634 53.645 52.037 -0.044 0.000 0.627 40 A CB -0.336 18.641 19.000 -0.038 0.000 0.818 40 A HN 0.211 nan 8.150 nan 0.000 0.445 41 K N -0.231 120.159 120.400 -0.016 0.000 2.062 41 K HA 0.072 4.390 4.320 -0.003 0.000 0.205 41 K C 2.279 178.878 176.600 -0.002 0.000 1.051 41 K CA 1.220 57.502 56.287 -0.008 0.000 0.941 41 K CB -0.957 31.542 32.500 -0.002 0.000 0.719 41 K HN 0.439 nan 8.250 nan 0.000 0.440 42 A N 1.633 124.453 122.820 -0.000 0.000 1.908 42 A HA -0.153 4.165 4.320 -0.003 0.000 0.218 42 A C 2.410 179.996 177.584 0.003 0.000 1.181 42 A CA 2.367 54.407 52.037 0.005 0.000 0.627 42 A CB -0.614 18.390 19.000 0.008 0.000 0.818 42 A HN 0.311 nan 8.150 nan 0.000 0.445 43 A N -0.525 122.287 122.820 -0.012 0.000 1.897 43 A HA 0.297 4.616 4.320 -0.003 0.000 0.215 43 A C 2.496 180.086 177.584 0.010 0.000 1.181 43 A CA 1.734 53.760 52.037 -0.018 0.000 0.620 43 A CB -0.960 18.000 19.000 -0.067 0.000 0.821 43 A HN 1.036 nan 8.150 nan 0.000 0.443 44 A N -0.320 122.497 122.820 -0.006 0.000 1.902 44 A HA -0.194 4.124 4.320 -0.003 0.000 0.217 44 A C 2.038 179.658 177.584 0.062 0.000 1.181 44 A CA 1.788 53.831 52.037 0.011 0.000 0.623 44 A CB -0.509 18.481 19.000 -0.016 0.000 0.818 44 A HN 0.638 nan 8.150 nan 0.000 0.443 45 E N -0.268 119.956 120.200 0.040 0.000 2.047 45 E HA -0.116 4.232 4.350 -0.003 0.000 0.191 45 E C 2.259 178.889 176.600 0.051 0.000 0.987 45 E CA 0.916 57.341 56.400 0.041 0.000 0.799 45 E CB -0.236 29.479 29.700 0.024 0.000 0.752 45 E HN 0.532 nan 8.360 nan 0.000 0.449 46 A N 1.253 124.103 122.820 0.049 0.000 1.908 46 A HA -0.256 4.062 4.320 -0.003 0.000 0.218 46 A C 2.139 179.765 177.584 0.069 0.000 1.181 46 A CA 1.840 53.907 52.037 0.049 0.000 0.627 46 A CB -1.024 17.999 19.000 0.037 0.000 0.818 46 A HN 0.487 nan 8.150 nan 0.000 0.445 47 H N -0.305 118.765 119.070 -0.000 0.000 2.387 47 H HA -0.113 4.441 4.556 -0.003 0.000 0.299 47 H C 2.256 177.588 175.328 0.007 0.000 1.090 47 H CA 1.713 57.761 56.048 0.001 0.000 1.332 47 H CB -0.344 29.409 29.762 -0.015 0.000 1.386 47 H HN 0.434 nan 8.280 nan 0.000 0.516 48 G N 0.241 109.090 108.800 0.081 0.000 2.402 48 G HA2 -0.180 3.779 3.960 -0.003 0.000 0.216 48 G HA3 -0.180 3.779 3.960 -0.003 0.000 0.216 48 G C 1.958 176.852 174.900 -0.010 0.000 1.162 48 G CA 0.939 46.059 45.100 0.032 0.000 0.777 48 G HN 0.333 nan 8.290 nan 0.000 0.539 49 V N 1.262 121.180 119.914 0.006 0.000 2.287 49 V HA -0.200 3.918 4.120 -0.003 0.000 0.248 49 V C 2.796 178.896 176.094 0.010 0.000 1.053 49 V CA 1.793 64.101 62.300 0.013 0.000 1.027 49 V CB -0.440 31.399 31.823 0.026 0.000 0.646 49 V HN 0.391 nan 8.190 nan 0.000 0.447 50 I N -0.516 120.045 120.570 -0.014 0.000 2.286 50 I HA -0.229 3.939 4.170 -0.003 0.000 0.248 50 I C 2.721 178.782 176.117 -0.094 0.000 1.115 50 I CA 1.549 62.844 61.300 -0.009 0.000 1.392 50 I CB -0.446 37.523 38.000 -0.052 0.000 1.065 50 I HN 0.202 nan 8.210 nan 0.000 0.418 51 R N 1.350 121.739 120.500 -0.184 0.000 2.091 51 R HA -0.147 4.191 4.340 -0.003 0.000 0.238 51 R C 0.768 177.029 176.300 -0.065 0.000 1.136 51 R CA 1.499 57.500 56.100 -0.165 0.000 0.959 51 R CB -0.127 30.075 30.300 -0.164 0.000 0.856 51 R HN 0.362 nan 8.270 nan 0.000 0.437 52 N N 0.818 119.501 118.700 -0.028 0.000 2.623 52 N HA 0.063 4.801 4.740 -0.003 0.000 0.263 52 N C -1.119 174.409 175.510 0.031 0.000 1.218 52 N CA 0.243 53.294 53.050 0.002 0.000 0.949 52 N CB 1.130 39.621 38.487 0.007 0.000 1.270 52 N HN 0.018 nan 8.380 nan 0.000 0.507 53 S N -0.439 115.295 115.700 0.056 0.000 2.547 53 S HA 0.398 4.866 4.470 -0.003 0.000 0.281 53 S C -0.135 174.567 174.600 0.169 0.000 1.118 53 S CA -0.667 57.613 58.200 0.133 0.000 0.947 53 S CB 2.309 65.662 63.200 0.256 0.000 1.053 53 S HN 0.034 nan 8.310 nan 0.000 0.482 54 T N 3.151 117.800 114.554 0.157 0.000 2.795 54 T HA 0.447 4.795 4.350 -0.003 0.000 0.282 54 T C -1.196 173.657 174.700 0.254 0.000 0.980 54 T CA -0.182 62.017 62.100 0.164 0.000 1.012 54 T CB 0.185 69.102 68.868 0.082 0.000 0.936 54 T HN 0.407 nan 8.240 nan 0.000 0.457 55 Y N 1.737 122.035 120.300 -0.003 0.000 2.328 55 Y HA 0.608 5.156 4.550 -0.003 0.000 0.337 55 Y C 0.790 176.690 175.900 -0.001 0.000 1.008 55 Y CA -0.751 57.349 58.100 -0.001 0.000 1.129 55 Y CB 1.375 39.836 38.460 0.002 0.000 1.185 55 Y HN 0.841 nan 8.280 nan 0.000 0.476 56 G N 2.398 111.232 108.800 0.056 0.000 2.932 56 G HA2 0.303 4.261 3.960 -0.003 0.000 0.283 56 G HA3 0.303 4.261 3.960 -0.003 0.000 0.283 56 G C 0.519 175.420 174.900 0.002 0.000 1.336 56 G CA -0.804 44.315 45.100 0.030 0.000 1.056 56 G HN 0.608 nan 8.290 nan 0.000 0.522 57 R N -0.772 119.728 120.500 0.001 0.000 2.159 57 R HA -0.115 4.224 4.340 -0.003 0.000 0.237 57 R C 2.797 179.077 176.300 -0.033 0.000 1.131 57 R CA 1.377 57.472 56.100 -0.007 0.000 0.982 57 R CB -0.386 29.912 30.300 -0.004 0.000 0.868 57 R HN 0.536 nan 8.270 nan 0.000 0.453 58 A N 0.686 123.477 122.820 -0.048 0.000 1.971 58 A HA -0.278 4.041 4.320 -0.003 0.000 0.222 58 A C 1.927 179.449 177.584 -0.103 0.000 1.182 58 A CA 1.690 53.685 52.037 -0.069 0.000 0.649 58 A CB -0.358 18.598 19.000 -0.074 0.000 0.818 58 A HN 0.293 nan 8.150 nan 0.000 0.458 59 Q N -1.017 118.689 119.800 -0.156 0.000 2.378 59 Q HA 0.279 4.617 4.340 -0.003 0.000 0.205 59 Q C 1.967 177.904 176.000 -0.105 0.000 0.954 59 Q CA 1.074 56.738 55.803 -0.231 0.000 0.901 59 Q CB -0.439 27.958 28.738 -0.569 0.000 0.981 59 Q HN 0.658 nan 8.270 nan 0.000 0.483 60 A N 0.157 122.948 122.820 -0.049 0.000 2.238 60 A HA -0.050 4.268 4.320 -0.003 0.000 0.208 60 A C 1.345 178.909 177.584 -0.033 0.000 1.177 60 A CA 0.589 52.613 52.037 -0.022 0.000 0.804 60 A CB -0.006 18.992 19.000 -0.003 0.000 0.823 60 A HN 0.286 nan 8.150 nan 0.000 0.482 61 E N -0.539 119.635 120.200 -0.043 0.000 2.431 61 E HA 0.056 4.404 4.350 -0.003 0.000 0.200 61 E C 0.415 176.992 176.600 -0.038 0.000 0.995 61 E CA 0.289 56.667 56.400 -0.037 0.000 0.915 61 E CB 0.264 29.942 29.700 -0.036 0.000 0.930 61 E HN 0.679 nan 8.360 nan 0.000 0.496 62 K N 0.025 120.399 120.400 -0.044 0.000 2.477 62 K HA 0.436 4.754 4.320 -0.003 0.000 0.255 62 K C -1.053 175.530 176.600 -0.028 0.000 0.952 62 K CA -0.674 55.593 56.287 -0.034 0.000 0.826 62 K CB 2.210 34.691 32.500 -0.032 0.000 1.331 62 K HN -0.282 nan 8.250 nan 0.000 0.437 63 S N 3.536 119.228 115.700 -0.014 0.000 2.452 63 S HA 0.308 4.776 4.470 -0.003 0.000 0.284 63 S C -2.375 172.252 174.600 0.045 0.000 1.171 63 S CA -1.157 57.050 58.200 0.012 0.000 1.064 63 S CB 0.766 63.967 63.200 0.003 0.000 0.967 63 S HN 0.518 nan 8.310 nan 0.000 0.484 64 P HA 0.118 nan 4.420 nan 0.000 0.264 64 P C 0.171 177.513 177.300 0.070 0.000 1.229 64 P CA 0.027 63.167 63.100 0.066 0.000 0.780 64 P CB 0.419 32.173 31.700 0.091 0.000 0.808 65 E N 1.915 122.140 120.200 0.042 0.000 2.268 65 E HA -0.206 4.142 4.350 -0.003 0.000 0.195 65 E C 1.737 178.355 176.600 0.030 0.000 0.995 65 E CA 0.670 57.092 56.400 0.037 0.000 0.836 65 E CB 0.089 29.802 29.700 0.023 0.000 0.763 65 E HN 0.588 nan 8.360 nan 0.000 0.491 66 Q N 0.560 120.376 119.800 0.027 0.000 2.084 66 Q HA -0.167 4.172 4.340 -0.003 0.000 0.202 66 Q C 2.208 178.213 176.000 0.008 0.000 0.978 66 Q CA 0.979 56.794 55.803 0.019 0.000 0.844 66 Q CB 0.109 28.859 28.738 0.021 0.000 0.898 66 Q HN 0.329 nan 8.270 nan 0.000 0.426 67 L N 0.176 121.401 121.223 0.003 0.000 2.027 67 L HA -0.185 4.153 4.340 -0.003 0.000 0.206 67 L C 2.470 179.285 176.870 -0.092 0.000 1.074 67 L CA 0.781 55.579 54.840 -0.070 0.000 0.745 67 L CB -0.659 41.326 42.059 -0.125 0.000 0.898 67 L HN 0.279 nan 8.230 nan 0.000 0.433 68 L N 0.219 121.439 121.223 -0.005 0.000 2.081 68 L HA -0.175 4.163 4.340 -0.003 0.000 0.212 68 L C 2.682 179.563 176.870 0.018 0.000 1.080 68 L CA 1.520 56.378 54.840 0.030 0.000 0.754 68 L CB -1.078 41.024 42.059 0.072 0.000 0.893 68 L HN 0.316 nan 8.230 nan 0.000 0.433 69 G N -0.756 108.053 108.800 0.015 0.000 2.404 69 G HA2 -0.168 3.790 3.960 -0.003 0.000 0.215 69 G HA3 -0.168 3.790 3.960 -0.003 0.000 0.215 69 G C 1.594 176.507 174.900 0.021 0.000 1.174 69 G CA 0.792 45.904 45.100 0.019 0.000 0.780 69 G HN 0.165 nan 8.290 nan 0.000 0.537 70 V N 1.041 120.960 119.914 0.008 0.000 2.255 70 V HA -0.166 3.952 4.120 -0.003 0.000 0.247 70 V C 2.963 179.077 176.094 0.035 0.000 1.051 70 V CA 1.704 64.011 62.300 0.012 0.000 1.018 70 V CB -0.527 31.288 31.823 -0.014 0.000 0.641 70 V HN 0.333 nan 8.190 nan 0.000 0.445 71 L N -0.535 120.692 121.223 0.007 0.000 2.017 71 L HA -0.254 4.084 4.340 -0.003 0.000 0.208 71 L C 2.656 179.586 176.870 0.101 0.000 1.073 71 L CA 2.006 56.880 54.840 0.058 0.000 0.745 71 L CB -0.638 41.420 42.059 -0.003 0.000 0.894 71 L HN 0.349 nan 8.230 nan 0.000 0.432 72 Q N 0.269 120.108 119.800 0.064 0.000 2.124 72 Q HA -0.242 4.096 4.340 -0.003 0.000 0.202 72 Q C 2.246 178.280 176.000 0.058 0.000 0.977 72 Q CA 1.605 57.441 55.803 0.056 0.000 0.850 72 Q CB -0.125 28.637 28.738 0.039 0.000 0.901 72 Q HN 0.238 nan 8.270 nan 0.000 0.429 73 R N -1.363 119.179 120.500 0.069 0.000 2.075 73 R HA -0.182 4.156 4.340 -0.003 0.000 0.232 73 R C 2.025 178.384 176.300 0.099 0.000 1.126 73 R CA 1.427 57.569 56.100 0.070 0.000 0.963 73 R CB -0.409 29.930 30.300 0.064 0.000 0.858 73 R HN 0.426 nan 8.270 nan 0.000 0.435 74 Y N 1.303 121.603 120.300 -0.001 0.000 2.200 74 Y HA -0.222 4.326 4.550 -0.003 0.000 0.290 74 Y C 2.330 178.228 175.900 -0.003 0.000 1.137 74 Y CA 2.007 60.103 58.100 -0.007 0.000 1.163 74 Y CB -0.316 38.138 38.460 -0.009 0.000 0.988 74 Y HN 0.162 nan 8.280 nan 0.000 0.518 75 Q N -0.134 119.642 119.800 -0.040 0.000 2.170 75 Q HA -0.205 4.133 4.340 -0.003 0.000 0.203 75 Q C 1.352 177.298 176.000 -0.091 0.000 0.976 75 Q CA 1.909 57.641 55.803 -0.118 0.000 0.858 75 Q CB -0.090 28.639 28.738 -0.015 0.000 0.907 75 Q HN 0.484 nan 8.270 nan 0.000 0.433 76 D N 0.439 120.820 120.400 -0.031 0.000 2.144 76 D HA -0.138 4.500 4.640 -0.003 0.000 0.200 76 D C 1.874 178.183 176.300 0.016 0.000 0.978 76 D CA 0.607 54.620 54.000 0.020 0.000 0.833 76 D CB -0.135 40.683 40.800 0.030 0.000 0.961 76 D HN 0.244 nan 8.370 nan 0.000 0.470 77 L N 0.544 121.733 121.223 -0.058 0.000 2.005 77 L HA -0.165 4.174 4.340 -0.003 0.000 0.207 77 L C 2.259 179.041 176.870 -0.147 0.000 1.072 77 L CA 1.573 56.360 54.840 -0.088 0.000 0.744 77 L CB -0.427 41.574 42.059 -0.097 0.000 0.895 77 L HN 0.027 nan 8.230 nan 0.000 0.433 78 C N -0.376 118.748 119.300 -0.294 0.000 2.401 78 C HA -0.255 4.204 4.460 -0.003 0.000 0.276 78 C C 2.735 177.674 174.990 -0.085 0.000 1.233 78 C CA 1.184 60.041 59.018 -0.268 0.000 1.753 78 C CB -1.673 25.810 27.740 -0.428 0.000 2.029 78 C HN 0.689 nan 8.230 nan 0.000 0.478 79 H N 1.232 120.222 119.070 -0.134 0.000 2.352 79 H HA -0.134 4.420 4.556 -0.003 0.000 0.299 79 H C 1.818 177.168 175.328 0.037 0.000 1.097 79 H CA 1.984 57.996 56.048 -0.060 0.000 1.311 79 H CB -0.171 29.558 29.762 -0.056 0.000 1.377 79 H HN 0.463 nan 8.280 nan 0.000 0.504 80 N N 0.415 119.047 118.700 -0.114 0.000 2.135 80 N HA -0.112 4.626 4.740 -0.003 0.000 0.186 80 N C 2.281 177.803 175.510 0.020 0.000 1.027 80 N CA 1.051 54.041 53.050 -0.100 0.000 0.849 80 N CB -0.583 37.906 38.487 0.002 0.000 1.002 80 N HN 0.162 nan 8.380 nan 0.000 0.425 81 V N 1.079 121.009 119.914 0.025 0.000 2.332 81 V HA -0.266 3.852 4.120 -0.003 0.000 0.248 81 V C 2.065 178.246 176.094 0.145 0.000 1.055 81 V CA 1.504 63.837 62.300 0.056 0.000 1.038 81 V CB -0.708 30.995 31.823 -0.201 0.000 0.651 81 V HN 0.291 nan 8.190 nan 0.000 0.450 82 Y N 0.099 120.373 120.300 -0.044 0.000 2.128 82 Y HA -0.317 4.231 4.550 -0.002 0.000 0.284 82 Y C 2.635 178.535 175.900 0.000 0.000 1.154 82 Y CA 2.250 60.339 58.100 -0.019 0.000 1.149 82 Y CB -0.486 37.944 38.460 -0.050 0.000 0.976 82 Y HN 0.251 nan 8.280 nan 0.000 0.505 83 C N 0.513 119.922 119.300 0.182 0.000 2.425 83 C HA -0.204 4.254 4.460 -0.003 0.000 0.277 83 C C 2.573 177.581 174.990 0.030 0.000 1.280 83 C CA 1.450 60.518 59.018 0.083 0.000 1.744 83 C CB -1.164 26.554 27.740 -0.038 0.000 1.989 83 C HN 0.648 nan 8.230 nan 0.000 0.491 84 Q N 0.818 120.662 119.800 0.075 0.000 2.079 84 Q HA -0.085 4.253 4.340 -0.003 0.000 0.200 84 Q C 2.569 178.570 176.000 0.002 0.000 0.974 84 Q CA 1.611 57.440 55.803 0.042 0.000 0.840 84 Q CB -0.389 28.436 28.738 0.145 0.000 0.898 84 Q HN 0.711 nan 8.270 nan 0.000 0.430 85 A N 1.685 124.620 122.820 0.191 0.000 1.884 85 A HA -0.269 4.049 4.320 -0.003 0.000 0.219 85 A C 1.972 179.519 177.584 -0.063 0.000 1.197 85 A CA 1.683 53.795 52.037 0.127 0.000 0.637 85 A CB -0.537 18.509 19.000 0.077 0.000 0.827 85 A HN 0.246 nan 8.150 nan 0.000 0.450 86 E N -0.632 119.478 120.200 -0.150 0.000 2.204 86 E HA -0.121 4.227 4.350 -0.003 0.000 0.195 86 E C 2.098 178.651 176.600 -0.078 0.000 0.990 86 E CA 1.473 57.784 56.400 -0.149 0.000 0.821 86 E CB -0.563 29.035 29.700 -0.170 0.000 0.750 86 E HN 0.674 nan 8.360 nan 0.000 0.477 87 T N 1.560 116.092 114.554 -0.037 0.000 2.674 87 T HA -0.099 4.249 4.350 -0.003 0.000 0.265 87 T C 2.120 176.814 174.700 -0.011 0.000 1.039 87 T CA 0.944 63.058 62.100 0.024 0.000 1.150 87 T CB -0.191 68.688 68.868 0.018 0.000 0.864 87 T HN 0.139 nan 8.240 nan 0.000 0.427 88 I N 0.792 121.312 120.570 -0.082 0.000 2.163 88 I HA -0.201 3.967 4.170 -0.003 0.000 0.243 88 I C 2.862 178.981 176.117 0.003 0.000 1.085 88 I CA 1.351 62.616 61.300 -0.058 0.000 1.347 88 I CB -0.446 37.479 38.000 -0.124 0.000 1.044 88 I HN 0.142 nan 8.210 nan 0.000 0.408 89 R N 0.672 121.158 120.500 -0.024 0.000 2.105 89 R HA -0.168 4.170 4.340 -0.003 0.000 0.239 89 R C 2.214 178.485 176.300 -0.049 0.000 1.135 89 R CA 2.073 58.159 56.100 -0.024 0.000 0.967 89 R CB -0.308 29.962 30.300 -0.050 0.000 0.861 89 R HN 0.291 nan 8.270 nan 0.000 0.442 90 T N 0.438 114.932 114.554 -0.100 0.000 2.777 90 T HA -0.082 4.266 4.350 -0.003 0.000 0.266 90 T C 1.835 176.473 174.700 -0.103 0.000 1.040 90 T CA 1.366 63.351 62.100 -0.191 0.000 1.141 90 T CB -0.107 68.479 68.868 -0.470 0.000 0.868 90 T HN 0.041 nan 8.240 nan 0.000 0.444 91 V N 1.282 121.196 119.914 -0.000 0.000 2.343 91 V HA -0.144 3.974 4.120 -0.003 0.000 0.247 91 V C 2.328 178.459 176.094 0.060 0.000 1.051 91 V CA 1.518 63.867 62.300 0.081 0.000 1.036 91 V CB -0.559 31.344 31.823 0.134 0.000 0.654 91 V HN 0.474 nan 8.190 nan 0.000 0.451 92 I N 0.368 120.969 120.570 0.050 0.000 2.133 92 I HA -0.189 3.979 4.170 -0.003 0.000 0.238 92 I C 2.695 178.808 176.117 -0.006 0.000 1.074 92 I CA 1.513 62.830 61.300 0.028 0.000 1.342 92 I CB -0.726 37.292 38.000 0.030 0.000 1.053 92 I HN 0.254 nan 8.210 nan 0.000 0.404 93 A N 1.378 124.189 122.820 -0.015 0.000 1.986 93 A HA -0.189 4.129 4.320 -0.003 0.000 0.220 93 A C 2.224 179.797 177.584 -0.018 0.000 1.171 93 A CA 1.864 53.890 52.037 -0.018 0.000 0.640 93 A CB -1.053 17.934 19.000 -0.021 0.000 0.811 93 A HN 0.662 nan 8.150 nan 0.000 0.451 94 I N -4.713 115.844 120.570 -0.023 0.000 3.564 94 I HA 0.128 4.296 4.170 -0.003 0.000 0.294 94 I C 1.234 177.353 176.117 0.002 0.000 1.289 94 I CA 0.563 61.856 61.300 -0.013 0.000 1.325 94 I CB -0.088 37.901 38.000 -0.018 0.000 1.039 94 I HN 0.123 nan 8.210 nan 0.000 0.474 95 R N 0.796 121.295 120.500 -0.001 0.000 2.565 95 R HA 0.457 4.795 4.340 -0.003 0.000 0.347 95 R C 0.045 176.331 176.300 -0.022 0.000 1.010 95 R CA -0.365 55.733 56.100 -0.003 0.000 1.126 95 R CB 0.743 31.046 30.300 0.006 0.000 1.331 95 R HN 0.287 nan 8.270 nan 0.000 0.552 96 I N 4.478 125.032 120.570 -0.027 0.000 2.505 96 I HA 0.051 4.220 4.170 -0.003 0.000 0.287 96 I C -1.561 174.551 176.117 -0.009 0.000 1.104 96 I CA -1.423 59.853 61.300 -0.040 0.000 1.387 96 I CB 0.470 38.452 38.000 -0.029 0.000 1.404 96 I HN -0.105 nan 8.210 nan 0.000 0.528 97 P HA 0.094 nan 4.420 nan 0.000 0.282 97 P C -0.450 176.862 177.300 0.020 0.000 1.287 97 P CA -0.680 62.418 63.100 -0.004 0.000 0.792 97 P CB 0.457 32.144 31.700 -0.021 0.000 1.163 98 E N 0.004 120.216 120.200 0.021 0.000 2.708 98 E HA -0.197 4.152 4.350 -0.003 0.000 0.260 98 E C -0.235 176.403 176.600 0.064 0.000 0.937 98 E CA 0.274 56.701 56.400 0.045 0.000 0.953 98 E CB -0.114 29.600 29.700 0.024 0.000 0.915 98 E HN 0.397 nan 8.360 nan 0.000 0.487 99 H N 4.171 123.248 119.070 0.012 0.000 3.004 99 H HA 0.144 4.698 4.556 -0.003 0.000 0.316 99 H C -0.632 174.702 175.328 0.010 0.000 1.014 99 H CA 0.739 56.798 56.048 0.018 0.000 1.454 99 H CB 0.428 30.201 29.762 0.020 0.000 1.472 99 H HN 0.373 nan 8.280 nan 0.000 0.571 100 K N 3.101 123.326 120.400 -0.291 0.000 2.533 100 K HA 0.162 4.480 4.320 -0.003 0.000 0.272 100 K C -0.405 176.059 176.600 -0.226 0.000 0.985 100 K CA -0.979 55.219 56.287 -0.147 0.000 0.876 100 K CB 1.661 34.111 32.500 -0.083 0.000 1.452 100 K HN 0.544 nan 8.250 nan 0.000 0.439 101 E N 2.097 122.243 120.200 -0.089 0.000 2.349 101 E HA 0.047 4.396 4.350 -0.003 0.000 0.201 101 E C -0.611 175.959 176.600 -0.051 0.000 1.087 101 E CA 0.157 56.517 56.400 -0.068 0.000 1.128 101 E CB 0.014 29.709 29.700 -0.008 0.000 1.188 101 E HN 0.620 nan 8.360 nan 0.000 0.445 102 E N -1.099 119.064 120.200 -0.062 0.000 2.409 102 E HA 0.229 4.577 4.350 -0.003 0.000 0.280 102 E C -0.933 175.640 176.600 -0.044 0.000 1.079 102 E CA -0.725 55.653 56.400 -0.038 0.000 0.840 102 E CB 0.620 30.308 29.700 -0.020 0.000 1.309 102 E HN -0.189 nan 8.360 nan 0.000 0.447 103 D N 0.394 120.776 120.400 -0.030 0.000 2.708 103 D HA -0.146 4.492 4.640 -0.003 0.000 0.236 103 D C -0.678 175.597 176.300 -0.041 0.000 1.146 103 D CA 0.830 54.812 54.000 -0.031 0.000 0.662 103 D CB -1.283 39.499 40.800 -0.030 0.000 1.059 103 D HN 0.525 nan 8.370 nan 0.000 0.428 104 N N 0.148 118.824 118.700 -0.040 0.000 2.321 104 N HA 0.162 4.901 4.740 -0.003 0.000 0.242 104 N C 1.770 177.263 175.510 -0.029 0.000 1.141 104 N CA -0.272 52.753 53.050 -0.041 0.000 0.864 104 N CB 0.191 38.652 38.487 -0.044 0.000 1.100 104 N HN 0.404 nan 8.380 nan 0.000 0.510 105 L N -0.340 120.864 121.223 -0.032 0.000 2.056 105 L HA -0.038 4.300 4.340 -0.003 0.000 0.207 105 L C 2.353 179.198 176.870 -0.041 0.000 1.078 105 L CA 1.474 56.296 54.840 -0.031 0.000 0.749 105 L CB -0.465 41.575 42.059 -0.033 0.000 0.901 105 L HN 0.225 nan 8.230 nan 0.000 0.433 106 G N -0.649 108.118 108.800 -0.054 0.000 2.394 106 G HA2 -0.153 3.805 3.960 -0.003 0.000 0.215 106 G HA3 -0.153 3.805 3.960 -0.003 0.000 0.215 106 G C 1.590 176.442 174.900 -0.080 0.000 1.165 106 G CA 0.638 45.695 45.100 -0.071 0.000 0.784 106 G HN 0.159 nan 8.290 nan 0.000 0.535 107 V N 1.769 121.636 119.914 -0.079 0.000 2.380 107 V HA -0.205 3.913 4.120 -0.003 0.000 0.251 107 V C 3.312 179.353 176.094 -0.090 0.000 1.063 107 V CA 2.023 64.253 62.300 -0.116 0.000 1.055 107 V CB -0.866 30.915 31.823 -0.069 0.000 0.657 107 V HN 0.475 nan 8.190 nan 0.000 0.455 108 A N -0.241 122.572 122.820 -0.011 0.000 1.902 108 A HA -0.154 4.164 4.320 -0.003 0.000 0.217 108 A C 2.400 179.990 177.584 0.011 0.000 1.181 108 A CA 2.052 54.110 52.037 0.035 0.000 0.623 108 A CB -0.649 18.366 19.000 0.025 0.000 0.818 108 A HN 0.348 nan 8.150 nan 0.000 0.443 109 V N -0.012 119.886 119.914 -0.028 0.000 2.295 109 V HA -0.349 3.769 4.120 -0.003 0.000 0.246 109 V C 2.655 178.724 176.094 -0.042 0.000 1.049 109 V CA 2.318 64.598 62.300 -0.033 0.000 1.024 109 V CB -1.026 30.762 31.823 -0.059 0.000 0.648 109 V HN 0.640 nan 8.190 nan 0.000 0.447 110 Q N -0.841 118.902 119.800 -0.096 0.000 2.014 110 Q HA -0.244 4.094 4.340 -0.003 0.000 0.207 110 Q C 2.354 178.280 176.000 -0.123 0.000 0.993 110 Q CA 2.044 57.763 55.803 -0.140 0.000 0.850 110 Q CB -0.341 28.257 28.738 -0.233 0.000 0.916 110 Q HN 0.699 nan 8.270 nan 0.000 0.417 111 H N -0.232 118.845 119.070 0.012 0.000 2.387 111 H HA -0.055 4.499 4.556 -0.003 0.000 0.299 111 H C 2.049 177.391 175.328 0.022 0.000 1.090 111 H CA 1.318 57.377 56.048 0.018 0.000 1.332 111 H CB -0.336 29.435 29.762 0.016 0.000 1.386 111 H HN 0.352 nan 8.280 nan 0.000 0.516 112 A N 0.625 123.510 122.820 0.108 0.000 1.883 112 A HA -0.128 4.190 4.320 -0.003 0.000 0.217 112 A C 2.834 180.461 177.584 0.071 0.000 1.186 112 A CA 1.918 54.001 52.037 0.077 0.000 0.624 112 A CB -0.836 18.194 19.000 0.050 0.000 0.822 112 A HN 0.237 nan 8.150 nan 0.000 0.444 113 V N -0.109 119.842 119.914 0.062 0.000 2.591 113 V HA -0.150 3.969 4.120 -0.003 0.000 0.249 113 V C 2.450 178.596 176.094 0.087 0.000 1.053 113 V CA 1.453 63.800 62.300 0.079 0.000 1.068 113 V CB -0.629 31.244 31.823 0.084 0.000 0.689 113 V HN 0.542 nan 8.190 nan 0.000 0.462 114 L N -0.225 121.045 121.223 0.079 0.000 2.191 114 L HA -0.193 4.145 4.340 -0.003 0.000 0.212 114 L C 2.544 179.462 176.870 0.080 0.000 1.103 114 L CA 1.546 56.434 54.840 0.081 0.000 0.769 114 L CB -0.500 41.616 42.059 0.096 0.000 0.908 114 L HN 0.303 nan 8.230 nan 0.000 0.438 115 K N 0.858 121.309 120.400 0.085 0.000 2.062 115 K HA -0.149 4.169 4.320 -0.003 0.000 0.205 115 K C 2.041 178.678 176.600 0.062 0.000 1.051 115 K CA 1.410 57.739 56.287 0.071 0.000 0.941 115 K CB -0.029 32.512 32.500 0.069 0.000 0.719 115 K HN 0.412 nan 8.250 nan 0.000 0.440 116 I N -2.140 118.471 120.570 0.068 0.000 2.928 116 I HA -0.061 4.107 4.170 -0.003 0.000 0.266 116 I C 1.762 177.917 176.117 0.064 0.000 1.234 116 I CA 0.699 62.037 61.300 0.064 0.000 1.483 116 I CB -0.131 37.910 38.000 0.069 0.000 1.097 116 I HN -0.000 nan 8.210 nan 0.000 0.455 117 I N 1.815 122.430 120.570 0.075 0.000 2.252 117 I HA -0.215 3.954 4.170 -0.003 0.000 0.245 117 I C 2.063 178.198 176.117 0.031 0.000 1.102 117 I CA 1.317 62.658 61.300 0.067 0.000 1.385 117 I CB -0.475 37.569 38.000 0.073 0.000 1.064 117 I HN 0.217 nan 8.210 nan 0.000 0.414 118 D N 0.669 121.089 120.400 0.034 0.000 2.116 118 D HA -0.262 4.376 4.640 -0.003 0.000 0.193 118 D C 1.981 178.302 176.300 0.035 0.000 0.998 118 D CA 1.391 55.409 54.000 0.030 0.000 0.836 118 D CB -0.237 40.587 40.800 0.040 0.000 0.951 118 D HN 0.412 nan 8.370 nan 0.000 0.449 119 E N -0.069 120.154 120.200 0.038 0.000 2.051 119 E HA -0.179 4.169 4.350 -0.003 0.000 0.192 119 E C 2.184 178.798 176.600 0.024 0.000 0.991 119 E CA 0.526 56.949 56.400 0.040 0.000 0.799 119 E CB -0.152 29.575 29.700 0.044 0.000 0.748 119 E HN 0.106 nan 8.360 nan 0.000 0.449 120 L N 1.413 122.637 121.223 0.001 0.000 2.012 120 L HA -0.224 4.114 4.340 -0.003 0.000 0.210 120 L C 2.023 178.884 176.870 -0.015 0.000 1.073 120 L CA 2.010 56.826 54.840 -0.040 0.000 0.748 120 L CB -0.302 41.722 42.059 -0.058 0.000 0.891 120 L HN 0.167 nan 8.230 nan 0.000 0.431 121 E N -0.543 119.661 120.200 0.006 0.000 2.028 121 E HA -0.180 4.168 4.350 -0.003 0.000 0.190 121 E C 2.171 178.843 176.600 0.119 0.000 0.984 121 E CA 1.733 58.166 56.400 0.055 0.000 0.800 121 E CB -0.163 29.507 29.700 -0.050 0.000 0.758 121 E HN 0.540 nan 8.360 nan 0.000 0.448 122 I N 0.917 121.541 120.570 0.090 0.000 2.201 122 I HA -0.194 3.974 4.170 -0.003 0.000 0.233 122 I C 2.377 178.540 176.117 0.076 0.000 1.067 122 I CA 0.685 62.043 61.300 0.096 0.000 1.354 122 I CB -0.132 37.918 38.000 0.083 0.000 1.108 122 I HN -0.109 nan 8.210 nan 0.000 0.411 123 K N 0.510 120.950 120.400 0.067 0.000 2.063 123 K HA -0.129 4.189 4.320 -0.003 0.000 0.208 123 K C 2.085 178.735 176.600 0.083 0.000 1.048 123 K CA 1.978 58.308 56.287 0.073 0.000 0.928 123 K CB -0.744 31.802 32.500 0.076 0.000 0.713 123 K HN 0.395 nan 8.250 nan 0.000 0.442 124 T N 1.667 116.259 114.554 0.063 0.000 2.837 124 T HA 0.075 4.423 4.350 -0.003 0.000 0.248 124 T C 1.896 176.621 174.700 0.042 0.000 1.033 124 T CA 0.513 62.646 62.100 0.055 0.000 1.150 124 T CB -0.116 68.712 68.868 -0.067 0.000 0.865 124 T HN 0.061 nan 8.240 nan 0.000 0.425 125 L N 1.374 122.605 121.223 0.014 0.000 2.610 125 L HA 0.225 4.563 4.340 -0.003 0.000 0.232 125 L C 1.640 178.494 176.870 -0.027 0.000 1.149 125 L CA -0.039 54.791 54.840 -0.016 0.000 0.872 125 L CB -1.082 40.979 42.059 0.003 0.000 0.992 125 L HN 0.464 nan 8.230 nan 0.000 0.447 126 G N 1.113 109.925 108.800 0.019 0.000 2.424 126 G HA2 -0.341 3.617 3.960 -0.003 0.000 0.294 126 G HA3 -0.341 3.617 3.960 -0.003 0.000 0.294 126 G C 0.930 175.811 174.900 -0.032 0.000 0.939 126 G CA 0.762 45.874 45.100 0.020 0.000 1.143 126 G HN 0.592 nan 8.290 nan 0.000 0.507 127 S N -1.136 114.559 115.700 -0.008 0.000 2.575 127 S HA 0.469 4.938 4.470 -0.003 0.000 0.215 127 S C 1.317 175.980 174.600 0.105 0.000 0.966 127 S CA 0.488 58.644 58.200 -0.074 0.000 0.911 127 S CB 0.839 64.011 63.200 -0.047 0.000 0.780 127 S HN 1.300 nan 8.310 nan 0.000 0.514 128 G N 0.716 109.609 108.800 0.156 0.000 2.477 128 G HA2 0.447 4.405 3.960 -0.003 0.000 0.304 128 G HA3 0.447 4.405 3.960 -0.003 0.000 0.304 128 G C 0.221 175.247 174.900 0.210 0.000 1.175 128 G CA -0.661 44.541 45.100 0.171 0.000 0.907 128 G HN 0.302 nan 8.290 nan 0.000 0.509 129 E N -0.255 120.021 120.200 0.127 0.000 2.051 129 E HA -0.053 4.295 4.350 -0.003 0.000 0.192 129 E C 0.512 177.155 176.600 0.073 0.000 0.991 129 E CA 1.069 57.509 56.400 0.066 0.000 0.799 129 E CB 0.081 29.796 29.700 0.024 0.000 0.748 129 E HN 0.292 nan 8.360 nan 0.000 0.449 130 K N 0.307 120.750 120.400 0.072 0.000 2.375 130 K HA 0.389 4.707 4.320 -0.003 0.000 0.249 130 K C -0.788 175.852 176.600 0.067 0.000 0.942 130 K CA -0.528 55.797 56.287 0.062 0.000 0.806 130 K CB 2.370 34.897 32.500 0.043 0.000 1.227 130 K HN -0.113 nan 8.250 nan 0.000 0.430 131 S N 0.247 115.984 115.700 0.061 0.000 2.614 131 S HA 0.246 4.714 4.470 -0.003 0.000 0.265 131 S C 0.514 175.141 174.600 0.045 0.000 1.303 131 S CA -0.681 57.552 58.200 0.056 0.000 1.000 131 S CB 0.995 64.225 63.200 0.050 0.000 0.935 131 S HN 0.726 nan 8.310 nan 0.000 0.551 132 G N 0.660 109.485 108.800 0.042 0.000 2.684 132 G HA2 0.248 4.207 3.960 -0.003 0.000 0.255 132 G HA3 0.248 4.207 3.960 -0.003 0.000 0.255 132 G C 0.946 175.862 174.900 0.028 0.000 1.219 132 G CA -0.097 45.023 45.100 0.034 0.000 0.901 132 G HN 0.766 nan 8.290 nan 0.000 0.548 133 S N -1.055 114.659 115.700 0.023 0.000 2.561 133 S HA 0.032 4.501 4.470 -0.003 0.000 0.225 133 S C 2.101 176.711 174.600 0.016 0.000 0.977 133 S CA 0.761 58.972 58.200 0.018 0.000 0.926 133 S CB 0.172 63.381 63.200 0.016 0.000 0.769 133 S HN 0.839 nan 8.310 nan 0.000 0.533 134 G N 0.976 109.787 108.800 0.019 0.000 2.534 134 G HA2 0.441 4.399 3.960 -0.003 0.000 0.217 134 G HA3 0.441 4.399 3.960 -0.003 0.000 0.217 134 G C 0.892 175.802 174.900 0.016 0.000 1.128 134 G CA 0.167 45.277 45.100 0.017 0.000 0.784 134 G HN 1.186 nan 8.290 nan 0.000 0.542 135 G N -1.162 107.650 108.800 0.021 0.000 2.500 135 G HA2 0.393 4.352 3.960 -0.003 0.000 0.209 135 G HA3 0.393 4.352 3.960 -0.003 0.000 0.209 135 G C -0.196 174.720 174.900 0.027 0.000 1.283 135 G CA -0.201 44.911 45.100 0.020 0.000 0.960 135 G HN 1.342 nan 8.290 nan 0.000 0.528 136 A N 1.024 123.859 122.820 0.025 0.000 2.511 136 A HA 0.769 5.087 4.320 -0.003 0.000 0.340 136 A C -0.310 177.282 177.584 0.014 0.000 1.396 136 A CA -0.186 51.869 52.037 0.030 0.000 0.887 136 A CB 0.801 19.824 19.000 0.038 0.000 1.145 136 A HN 0.700 nan 8.150 nan 0.000 0.497 137 P HA -0.075 nan 4.420 nan 0.000 0.220 137 P C 0.860 178.143 177.300 -0.029 0.000 1.148 137 P CA 1.013 64.102 63.100 -0.017 0.000 0.803 137 P CB -0.109 31.582 31.700 -0.015 0.000 0.782 138 T N 1.210 115.779 114.554 0.025 0.000 2.928 138 T HA 0.116 4.464 4.350 -0.003 0.000 0.305 138 T C -1.443 173.264 174.700 0.011 0.000 1.035 138 T CA -1.143 60.990 62.100 0.056 0.000 1.145 138 T CB 0.477 69.411 68.868 0.110 0.000 0.963 138 T HN -0.065 nan 8.240 nan 0.000 0.545 139 P HA 0.190 nan 4.420 nan 0.000 0.218 139 P C 0.205 177.468 177.300 -0.062 0.000 1.148 139 P CA 0.830 63.894 63.100 -0.060 0.000 0.822 139 P CB 0.224 31.873 31.700 -0.086 0.000 0.784 140 I N -2.604 117.965 120.570 -0.002 0.000 2.841 140 I HA 0.471 4.639 4.170 -0.003 0.000 0.298 140 I C 0.067 176.264 176.117 0.133 0.000 1.304 140 I CA -1.146 60.181 61.300 0.044 0.000 1.019 140 I CB 2.120 40.126 38.000 0.009 0.000 1.282 140 I HN -0.102 nan 8.210 nan 0.000 0.432 141 G N 4.421 113.299 108.800 0.131 0.000 2.510 141 G HA2 0.256 4.215 3.960 -0.003 0.000 0.280 141 G HA3 0.256 4.215 3.960 -0.003 0.000 0.280 141 G C 0.554 175.452 174.900 -0.003 0.000 1.386 141 G CA -0.470 44.667 45.100 0.062 0.000 1.047 141 G HN 0.620 nan 8.290 nan 0.000 0.527 142 M N -1.008 118.429 119.600 -0.270 0.000 2.200 142 M HA 0.033 4.511 4.480 -0.003 0.000 0.265 142 M C 0.917 176.994 176.300 -0.372 0.000 1.066 142 M CA 1.250 56.272 55.300 -0.462 0.000 1.127 142 M CB -0.168 31.935 32.600 -0.829 0.000 1.379 142 M HN 0.544 nan 8.290 nan 0.000 0.420 143 Y N -0.716 119.622 120.300 0.064 0.000 2.882 143 Y HA 0.325 4.874 4.550 -0.002 0.000 0.361 143 Y C 1.679 177.654 175.900 0.125 0.000 1.058 143 Y CA -0.605 57.537 58.100 0.070 0.000 1.575 143 Y CB -0.795 37.694 38.460 0.048 0.000 1.383 143 Y HN 0.153 nan 8.280 nan 0.000 0.515 144 A N 0.229 123.186 122.820 0.227 0.000 1.897 144 A HA -0.135 4.183 4.320 -0.003 0.000 0.215 144 A C 2.042 179.782 177.584 0.261 0.000 1.181 144 A CA 1.076 53.293 52.037 0.299 0.000 0.620 144 A CB -0.463 18.723 19.000 0.310 0.000 0.821 144 A HN 0.508 nan 8.150 nan 0.000 0.443 145 L N 0.250 121.588 121.223 0.192 0.000 1.990 145 L HA -0.190 4.148 4.340 -0.003 0.000 0.213 145 L C 2.504 179.459 176.870 0.141 0.000 1.072 145 L CA 2.592 57.524 54.840 0.154 0.000 0.755 145 L CB -0.842 41.291 42.059 0.122 0.000 0.889 145 L HN 0.542 nan 8.230 nan 0.000 0.432 146 R N -0.561 120.022 120.500 0.137 0.000 2.096 146 R HA -0.156 4.182 4.340 -0.003 0.000 0.235 146 R C 2.096 178.444 176.300 0.080 0.000 1.127 146 R CA 1.562 57.717 56.100 0.091 0.000 0.968 146 R CB -0.176 30.178 30.300 0.090 0.000 0.861 146 R HN 0.518 nan 8.270 nan 0.000 0.440 147 E N -0.750 119.544 120.200 0.157 0.000 2.110 147 E HA -0.246 4.102 4.350 -0.003 0.000 0.193 147 E C 1.573 178.187 176.600 0.023 0.000 0.988 147 E CA 1.432 57.949 56.400 0.196 0.000 0.804 147 E CB -0.246 29.696 29.700 0.402 0.000 0.745 147 E HN 0.402 nan 8.360 nan 0.000 0.458 148 Y N 1.425 121.470 120.300 -0.426 0.000 2.133 148 Y HA -0.169 4.380 4.550 -0.002 0.000 0.287 148 Y C 1.893 177.534 175.900 -0.430 0.000 1.134 148 Y CA 1.373 58.886 58.100 -0.979 0.000 1.133 148 Y CB -0.356 37.534 38.460 -0.951 0.000 0.987 148 Y HN -0.084 nan 8.280 nan 0.000 0.502 149 L N -0.718 120.278 121.223 -0.378 0.000 2.042 149 L HA -0.239 4.099 4.340 -0.003 0.000 0.210 149 L C 2.831 179.544 176.870 -0.261 0.000 1.076 149 L CA 1.754 56.371 54.840 -0.372 0.000 0.749 149 L CB -1.015 40.956 42.059 -0.147 0.000 0.893 149 L HN 0.256 nan 8.230 nan 0.000 0.432 150 S N -0.346 115.264 115.700 -0.151 0.000 2.368 150 S HA -0.181 4.288 4.470 -0.003 0.000 0.225 150 S C 2.100 176.646 174.600 -0.090 0.000 1.030 150 S CA 1.287 59.434 58.200 -0.087 0.000 0.999 150 S CB -0.098 63.087 63.200 -0.025 0.000 0.844 150 S HN 0.439 nan 8.310 nan 0.000 0.459 151 A N 1.179 123.936 122.820 -0.105 0.000 1.929 151 A HA 0.043 4.361 4.320 -0.003 0.000 0.216 151 A C 2.215 179.738 177.584 -0.103 0.000 1.176 151 A CA 1.325 53.335 52.037 -0.045 0.000 0.628 151 A CB -0.575 18.468 19.000 0.071 0.000 0.816 151 A HN 0.579 nan 8.150 nan 0.000 0.444 152 R N 0.185 120.533 120.500 -0.253 0.000 2.073 152 R HA -0.107 4.231 4.340 -0.003 0.000 0.229 152 R C 2.550 178.756 176.300 -0.157 0.000 1.120 152 R CA 1.693 57.643 56.100 -0.249 0.000 0.967 152 R CB -0.225 29.783 30.300 -0.487 0.000 0.862 152 R HN 0.659 nan 8.270 nan 0.000 0.436 153 S N -0.723 114.881 115.700 -0.160 0.000 2.402 153 S HA -0.102 4.366 4.470 -0.003 0.000 0.229 153 S C 1.779 176.341 174.600 -0.062 0.000 1.021 153 S CA 1.592 59.731 58.200 -0.103 0.000 0.974 153 S CB -0.348 62.794 63.200 -0.096 0.000 0.800 153 S HN 0.290 nan 8.310 nan 0.000 0.484 154 T N 2.220 116.742 114.554 -0.053 0.000 2.708 154 T HA -0.021 4.327 4.350 -0.003 0.000 0.266 154 T C 1.876 176.564 174.700 -0.020 0.000 1.037 154 T CA 1.450 63.534 62.100 -0.028 0.000 1.146 154 T CB -0.645 68.215 68.868 -0.015 0.000 0.865 154 T HN 0.289 nan 8.240 nan 0.000 0.435 155 V N 1.411 121.313 119.914 -0.021 0.000 2.427 155 V HA -0.158 3.960 4.120 -0.003 0.000 0.248 155 V C 2.501 178.590 176.094 -0.008 0.000 1.051 155 V CA 1.628 63.924 62.300 -0.006 0.000 1.048 155 V CB -0.584 31.242 31.823 0.005 0.000 0.666 155 V HN 0.535 nan 8.190 nan 0.000 0.456 156 E N -0.126 120.059 120.200 -0.024 0.000 2.058 156 E HA -0.272 4.076 4.350 -0.003 0.000 0.194 156 E C 1.979 178.568 176.600 -0.018 0.000 0.997 156 E CA 1.733 58.119 56.400 -0.023 0.000 0.801 156 E CB -0.215 29.460 29.700 -0.042 0.000 0.746 156 E HN 0.581 nan 8.360 nan 0.000 0.450 157 D N 0.429 120.816 120.400 -0.021 0.000 2.092 157 D HA -0.150 4.488 4.640 -0.003 0.000 0.193 157 D C 1.731 178.026 176.300 -0.009 0.000 0.994 157 D CA 1.232 55.222 54.000 -0.016 0.000 0.828 157 D CB 0.007 40.797 40.800 -0.017 0.000 0.963 157 D HN 0.031 nan 8.370 nan 0.000 0.450 158 K N -0.230 120.166 120.400 -0.006 0.000 2.103 158 K HA -0.086 4.232 4.320 -0.003 0.000 0.207 158 K C 2.172 178.772 176.600 0.001 0.000 1.048 158 K CA 0.655 56.941 56.287 -0.001 0.000 0.930 158 K CB -0.100 32.401 32.500 0.002 0.000 0.716 158 K HN 0.199 nan 8.250 nan 0.000 0.444 159 L N 0.437 121.661 121.223 0.003 0.000 2.131 159 L HA -0.112 4.226 4.340 -0.003 0.000 0.206 159 L C 2.121 178.992 176.870 0.001 0.000 1.087 159 L CA 0.819 55.662 54.840 0.006 0.000 0.767 159 L CB -0.134 41.933 42.059 0.013 0.000 0.917 159 L HN 0.150 nan 8.230 nan 0.000 0.441 160 L N -1.258 119.963 121.223 -0.004 0.000 2.145 160 L HA 0.269 4.607 4.340 -0.003 0.000 0.201 160 L C 1.171 178.038 176.870 -0.006 0.000 1.075 160 L CA 0.540 55.376 54.840 -0.007 0.000 0.773 160 L CB -0.612 41.440 42.059 -0.011 0.000 0.936 160 L HN 0.360 nan 8.230 nan 0.000 0.451 173 G N 0.757 109.557 108.800 -0.001 0.000 2.527 173 G HA2 0.484 4.442 3.960 -0.003 0.000 0.248 173 G HA3 0.484 4.442 3.960 -0.003 0.000 0.248 173 G C 0.673 175.574 174.900 0.003 0.000 1.231 173 G CA 0.521 45.622 45.100 0.001 0.000 0.838 173 G HN 1.218 nan 8.290 nan 0.000 0.570 174 S N -0.233 115.469 115.700 0.004 0.000 2.560 174 S HA 0.076 4.544 4.470 -0.003 0.000 0.284 174 S C 0.933 175.538 174.600 0.007 0.000 1.327 174 S CA -0.229 57.974 58.200 0.005 0.000 1.055 174 S CB 0.809 64.013 63.200 0.006 0.000 0.868 174 S HN 0.514 nan 8.310 nan 0.000 0.506 175 Q N 2.254 122.058 119.800 0.007 0.000 2.220 175 Q HA 0.166 4.504 4.340 -0.003 0.000 0.205 175 Q C 0.281 176.286 176.000 0.009 0.000 0.865 175 Q CA 0.053 55.861 55.803 0.008 0.000 0.960 175 Q CB 0.309 29.050 28.738 0.006 0.000 1.097 175 Q HN 0.610 nan 8.270 nan 0.000 0.493 176 S N 2.965 118.671 115.700 0.009 0.000 2.465 176 S HA 0.127 4.596 4.470 -0.003 0.000 0.280 176 S C -1.260 173.347 174.600 0.012 0.000 1.232 176 S CA -1.231 56.974 58.200 0.009 0.000 1.066 176 S CB 0.780 63.986 63.200 0.009 0.000 0.929 176 S HN 0.054 nan 8.310 nan 0.000 0.494 177 P HA -0.070 nan 4.420 nan 0.000 0.216 177 P C 1.267 178.574 177.300 0.011 0.000 1.150 177 P CA 1.049 64.156 63.100 0.012 0.000 0.837 177 P CB -0.016 31.689 31.700 0.009 0.000 0.786 178 S N -0.059 115.645 115.700 0.007 0.000 2.387 178 S HA -0.078 4.390 4.470 -0.003 0.000 0.226 178 S C 1.881 176.485 174.600 0.007 0.000 1.026 178 S CA 0.598 58.800 58.200 0.004 0.000 0.972 178 S CB -1.057 62.145 63.200 0.003 0.000 0.814 178 S HN 0.062 nan 8.310 nan 0.000 0.477 179 L N 1.572 122.802 121.223 0.012 0.000 2.083 179 L HA -0.003 4.335 4.340 -0.003 0.000 0.209 179 L C 1.975 178.859 176.870 0.024 0.000 1.083 179 L CA 1.323 56.172 54.840 0.016 0.000 0.752 179 L CB -0.583 41.486 42.059 0.016 0.000 0.899 179 L HN 0.258 nan 8.230 nan 0.000 0.433 180 L N -1.050 120.191 121.223 0.030 0.000 2.056 180 L HA -0.150 4.188 4.340 -0.003 0.000 0.207 180 L C 2.246 179.139 176.870 0.038 0.000 1.078 180 L CA 1.726 56.597 54.840 0.053 0.000 0.749 180 L CB -0.492 41.601 42.059 0.057 0.000 0.901 180 L HN 0.262 nan 8.230 nan 0.000 0.433 181 L N -0.667 120.557 121.223 0.001 0.000 2.201 181 L HA -0.188 4.150 4.340 -0.003 0.000 0.212 181 L C 2.511 179.340 176.870 -0.068 0.000 1.105 181 L CA 1.353 56.163 54.840 -0.051 0.000 0.775 181 L CB -0.492 41.544 42.059 -0.037 0.000 0.913 181 L HN 0.441 nan 8.230 nan 0.000 0.440 182 E N 0.498 120.684 120.200 -0.023 0.000 2.106 182 E HA -0.259 4.089 4.350 -0.003 0.000 0.192 182 E C 2.224 178.826 176.600 0.003 0.000 0.984 182 E CA 0.839 57.235 56.400 -0.006 0.000 0.806 182 E CB 0.021 29.729 29.700 0.014 0.000 0.750 182 E HN 0.286 nan 8.360 nan 0.000 0.458 183 L N 1.508 122.745 121.223 0.023 0.000 2.081 183 L HA -0.206 4.133 4.340 -0.003 0.000 0.212 183 L C 2.487 179.364 176.870 0.012 0.000 1.080 183 L CA 2.008 56.892 54.840 0.075 0.000 0.754 183 L CB -0.403 41.755 42.059 0.165 0.000 0.893 183 L HN 0.047 nan 8.230 nan 0.000 0.433 184 R N -1.416 118.919 120.500 -0.275 0.000 2.090 184 R HA -0.180 4.159 4.340 -0.003 0.000 0.228 184 R C 2.313 178.442 176.300 -0.286 0.000 1.110 184 R CA 1.317 56.975 56.100 -0.736 0.000 0.973 184 R CB -0.226 29.432 30.300 -1.069 0.000 0.869 184 R HN 0.367 nan 8.270 nan 0.000 0.440 185 Q N 0.590 120.306 119.800 -0.140 0.000 2.172 185 Q HA 0.012 4.350 4.340 -0.003 0.000 0.200 185 Q C 1.829 177.876 176.000 0.078 0.000 0.964 185 Q CA 1.429 57.211 55.803 -0.035 0.000 0.855 185 Q CB -0.054 28.671 28.738 -0.021 0.000 0.918 185 Q HN 0.458 nan 8.270 nan 0.000 0.444 186 I N 0.497 121.145 120.570 0.130 0.000 2.163 186 I HA -0.308 3.861 4.170 -0.003 0.000 0.243 186 I C 1.421 177.781 176.117 0.406 0.000 1.085 186 I CA 1.454 62.936 61.300 0.303 0.000 1.347 186 I CB -0.257 37.880 38.000 0.229 0.000 1.044 186 I HN 0.192 nan 8.210 nan 0.000 0.408 187 D N 0.841 121.408 120.400 0.278 0.000 2.117 187 D HA -0.108 4.530 4.640 -0.003 0.000 0.198 187 D C 2.239 178.641 176.300 0.171 0.000 0.982 187 D CA 1.492 55.658 54.000 0.276 0.000 0.828 187 D CB -0.208 40.746 40.800 0.258 0.000 0.967 187 D HN 0.337 nan 8.370 nan 0.000 0.464 188 A N 1.268 124.137 122.820 0.081 0.000 1.845 188 A HA -0.200 4.118 4.320 -0.003 0.000 0.215 188 A C 1.889 179.606 177.584 0.223 0.000 1.195 188 A CA 1.879 53.955 52.037 0.065 0.000 0.616 188 A CB -0.629 18.335 19.000 -0.060 0.000 0.832 188 A HN 0.023 nan 8.150 nan 0.000 0.443 189 D N -0.820 119.674 120.400 0.157 0.000 2.104 189 D HA -0.138 4.501 4.640 -0.003 0.000 0.194 189 D C 1.576 177.873 176.300 -0.005 0.000 0.994 189 D CA 1.205 55.242 54.000 0.061 0.000 0.830 189 D CB -0.479 40.323 40.800 0.002 0.000 0.959 189 D HN 0.461 nan 8.370 nan 0.000 0.452 190 F N 0.136 120.105 119.950 0.032 0.000 2.269 190 F HA -0.114 4.412 4.527 -0.002 0.000 0.301 190 F C 2.369 178.114 175.800 -0.093 0.000 1.082 190 F CA 0.675 58.652 58.000 -0.037 0.000 1.360 190 F CB -0.134 38.818 39.000 -0.080 0.000 1.041 190 F HN -0.062 nan 8.300 nan 0.000 0.512 191 M N -1.015 118.648 119.600 0.106 0.000 2.200 191 M HA -0.090 4.388 4.480 -0.003 0.000 0.265 191 M C 2.314 178.593 176.300 -0.035 0.000 1.066 191 M CA 1.091 56.415 55.300 0.040 0.000 1.127 191 M CB -1.274 31.392 32.600 0.110 0.000 1.379 191 M HN 0.242 nan 8.290 nan 0.000 0.420 192 L N 1.034 122.231 121.223 -0.043 0.000 2.017 192 L HA -0.180 4.159 4.340 -0.003 0.000 0.208 192 L C 2.246 179.010 176.870 -0.177 0.000 1.073 192 L CA 1.959 56.682 54.840 -0.195 0.000 0.745 192 L CB -0.603 41.339 42.059 -0.195 0.000 0.894 192 L HN 0.181 nan 8.230 nan 0.000 0.432 193 K N -1.001 119.294 120.400 -0.175 0.000 2.160 193 K HA -0.163 4.155 4.320 -0.003 0.000 0.206 193 K C 1.907 178.370 176.600 -0.228 0.000 1.047 193 K CA 1.628 57.792 56.287 -0.206 0.000 0.930 193 K CB -0.344 31.984 32.500 -0.286 0.000 0.720 193 K HN 0.315 nan 8.250 nan 0.000 0.450 194 V N 1.616 121.383 119.914 -0.245 0.000 2.379 194 V HA -0.204 3.914 4.120 -0.003 0.000 0.245 194 V C 1.940 177.845 176.094 -0.315 0.000 1.044 194 V CA 1.657 63.719 62.300 -0.397 0.000 1.036 194 V CB -0.403 31.207 31.823 -0.355 0.000 0.664 194 V HN 0.329 nan 8.190 nan 0.000 0.453 195 E N 0.368 120.442 120.200 -0.209 0.000 2.058 195 E HA -0.211 4.137 4.350 -0.003 0.000 0.194 195 E C 2.249 178.766 176.600 -0.139 0.000 0.997 195 E CA 1.422 57.726 56.400 -0.161 0.000 0.801 195 E CB -0.266 29.341 29.700 -0.154 0.000 0.746 195 E HN 0.489 nan 8.360 nan 0.000 0.450 196 L N 0.685 121.822 121.223 -0.143 0.000 2.017 196 L HA -0.183 4.155 4.340 -0.003 0.000 0.208 196 L C 2.682 179.515 176.870 -0.063 0.000 1.073 196 L CA 1.110 55.890 54.840 -0.100 0.000 0.745 196 L CB -0.601 41.392 42.059 -0.109 0.000 0.894 196 L HN 0.152 nan 8.230 nan 0.000 0.432 197 A N 0.278 123.033 122.820 -0.108 0.000 1.933 197 A HA -0.216 4.103 4.320 -0.003 0.000 0.218 197 A C 2.442 180.023 177.584 -0.005 0.000 1.175 197 A CA 2.294 54.307 52.037 -0.041 0.000 0.628 197 A CB -0.955 17.978 19.000 -0.111 0.000 0.814 197 A HN 0.569 nan 8.150 nan 0.000 0.444 198 T N -2.986 111.508 114.554 -0.101 0.000 2.737 198 T HA -0.143 4.205 4.350 -0.003 0.000 0.265 198 T C 1.857 176.553 174.700 -0.006 0.000 1.038 198 T CA 1.977 64.064 62.100 -0.020 0.000 1.144 198 T CB -1.223 67.613 68.868 -0.053 0.000 0.866 198 T HN 0.333 nan 8.240 nan 0.000 0.434 199 T N 1.149 115.694 114.554 -0.014 0.000 2.597 199 T HA -0.237 4.111 4.350 -0.003 0.000 0.267 199 T C 1.815 176.541 174.700 0.044 0.000 1.053 199 T CA 2.129 64.233 62.100 0.007 0.000 1.165 199 T CB -0.768 68.102 68.868 0.003 0.000 0.863 199 T HN 0.654 nan 8.240 nan 0.000 0.427 200 H N 0.758 119.807 119.070 -0.036 0.000 2.357 200 H HA 0.067 4.621 4.556 -0.003 0.000 0.301 200 H C 2.045 177.358 175.328 -0.025 0.000 1.082 200 H CA 1.099 57.131 56.048 -0.027 0.000 1.342 200 H CB -0.697 29.051 29.762 -0.024 0.000 1.389 200 H HN 0.199 nan 8.280 nan 0.000 0.511 201 L N 0.015 121.156 121.223 -0.138 0.000 2.079 201 L HA -0.152 4.186 4.340 -0.003 0.000 0.210 201 L C 2.256 179.010 176.870 -0.194 0.000 1.081 201 L CA 1.831 56.553 54.840 -0.196 0.000 0.752 201 L CB -0.719 41.302 42.059 -0.063 0.000 0.896 201 L HN 0.230 nan 8.230 nan 0.000 0.433 202 S N -1.270 114.360 115.700 -0.116 0.000 2.356 202 S HA -0.192 4.277 4.470 -0.003 0.000 0.223 202 S C 1.810 176.355 174.600 -0.092 0.000 1.032 202 S CA 1.730 59.873 58.200 -0.096 0.000 1.005 202 S CB -0.761 62.410 63.200 -0.048 0.000 0.867 202 S HN 0.571 nan 8.310 nan 0.000 0.449 203 T N 2.984 117.493 114.554 -0.076 0.000 2.635 203 T HA -0.091 4.258 4.350 -0.003 0.000 0.267 203 T C 1.897 176.539 174.700 -0.096 0.000 1.040 203 T CA 1.314 63.382 62.100 -0.053 0.000 1.156 203 T CB -0.350 68.521 68.868 0.005 0.000 0.863 203 T HN 0.180 nan 8.240 nan 0.000 0.430 204 M N 0.778 120.255 119.600 -0.205 0.000 2.080 204 M HA -0.072 4.406 4.480 -0.003 0.000 0.260 204 M C 2.518 178.728 176.300 -0.150 0.000 1.068 204 M CA 1.216 56.398 55.300 -0.196 0.000 1.109 204 M CB -1.401 31.015 32.600 -0.306 0.000 1.342 204 M HN 0.145 nan 8.290 nan 0.000 0.405 205 V N 0.123 119.912 119.914 -0.209 0.000 2.343 205 V HA -0.271 3.847 4.120 -0.003 0.000 0.247 205 V C 2.509 178.583 176.094 -0.033 0.000 1.051 205 V CA 1.621 63.785 62.300 -0.226 0.000 1.036 205 V CB -0.681 30.923 31.823 -0.365 0.000 0.654 205 V HN 0.446 nan 8.190 nan 0.000 0.451 206 R N 0.167 120.653 120.500 -0.024 0.000 2.081 206 R HA -0.120 4.218 4.340 -0.003 0.000 0.235 206 R C 2.459 178.794 176.300 0.058 0.000 1.131 206 R CA 1.475 57.593 56.100 0.031 0.000 0.960 206 R CB -0.681 29.629 30.300 0.016 0.000 0.856 206 R HN 0.538 nan 8.270 nan 0.000 0.436 207 A N 0.885 123.728 122.820 0.037 0.000 1.908 207 A HA -0.123 4.196 4.320 -0.003 0.000 0.218 207 A C 2.381 180.024 177.584 0.099 0.000 1.181 207 A CA 1.521 53.592 52.037 0.057 0.000 0.627 207 A CB -0.527 18.494 19.000 0.034 0.000 0.818 207 A HN 0.123 nan 8.150 nan 0.000 0.445 208 V N -0.037 119.948 119.914 0.118 0.000 2.548 208 V HA -0.219 3.899 4.120 -0.003 0.000 0.249 208 V C 2.361 178.605 176.094 0.251 0.000 1.055 208 V CA 1.701 64.122 62.300 0.201 0.000 1.065 208 V CB -0.703 31.286 31.823 0.277 0.000 0.681 208 V HN 0.550 nan 8.190 nan 0.000 0.462 209 I N 0.864 121.574 120.570 0.234 0.000 2.099 209 I HA -0.302 3.866 4.170 -0.003 0.000 0.239 209 I C 2.467 178.715 176.117 0.219 0.000 1.066 209 I CA 2.347 63.779 61.300 0.220 0.000 1.324 209 I CB -0.526 37.578 38.000 0.174 0.000 1.037 209 I HN 0.408 nan 8.210 nan 0.000 0.401 210 N N 0.976 119.776 118.700 0.167 0.000 2.084 210 N HA -0.182 4.557 4.740 -0.003 0.000 0.190 210 N C 1.812 177.416 175.510 0.157 0.000 1.030 210 N CA 1.844 54.981 53.050 0.146 0.000 0.849 210 N CB -0.205 38.344 38.487 0.104 0.000 1.012 210 N HN 0.332 nan 8.380 nan 0.000 0.423 211 A N -0.787 122.126 122.820 0.155 0.000 1.940 211 A HA -0.173 4.145 4.320 -0.003 0.000 0.219 211 A C 2.226 179.917 177.584 0.177 0.000 1.176 211 A CA 1.478 53.600 52.037 0.142 0.000 0.631 211 A CB -1.264 17.816 19.000 0.132 0.000 0.814 211 A HN 0.607 nan 8.150 nan 0.000 0.446 212 Y N 0.318 120.691 120.300 0.122 0.000 2.109 212 Y HA -0.133 4.415 4.550 -0.003 0.000 0.285 212 Y C 2.062 178.086 175.900 0.207 0.000 1.131 212 Y CA 1.995 60.183 58.100 0.146 0.000 1.121 212 Y CB -0.290 38.244 38.460 0.123 0.000 0.987 212 Y HN 0.202 nan 8.280 nan 0.000 0.495 213 L N -0.315 121.129 121.223 0.368 0.000 2.083 213 L HA -0.239 4.100 4.340 -0.003 0.000 0.209 213 L C 2.284 179.311 176.870 0.262 0.000 1.083 213 L CA 1.088 56.128 54.840 0.334 0.000 0.752 213 L CB -0.578 41.659 42.059 0.296 0.000 0.899 213 L HN 0.321 nan 8.230 nan 0.000 0.433 214 L N -0.477 120.837 121.223 0.151 0.000 2.291 214 L HA -0.109 4.229 4.340 -0.003 0.000 0.214 214 L C 1.383 178.240 176.870 -0.021 0.000 1.120 214 L CA 0.784 55.666 54.840 0.069 0.000 0.799 214 L CB -0.276 41.813 42.059 0.051 0.000 0.925 214 L HN 0.386 nan 8.230 nan 0.000 0.446 215 N N -0.975 117.698 118.700 -0.045 0.000 2.197 215 N HA -0.014 4.724 4.740 -0.003 0.000 0.228 215 N C 1.386 176.759 175.510 -0.229 0.000 1.212 215 N CA -0.023 52.946 53.050 -0.134 0.000 0.883 215 N CB 0.392 38.834 38.487 -0.076 0.000 1.107 215 N HN 0.510 nan 8.380 nan 0.000 0.519 216 W N 1.682 122.764 121.300 -0.364 0.000 2.402 216 W HA 0.061 4.719 4.660 -0.003 0.000 0.286 216 W C 1.046 177.398 176.519 -0.278 0.000 1.221 216 W CA 0.307 57.343 57.345 -0.515 0.000 1.257 216 W CB -0.492 28.559 29.460 -0.681 0.000 1.120 216 W HN -0.085 nan 8.180 nan 0.000 0.551 217 K N 0.826 120.624 120.400 -1.003 0.000 2.025 217 K HA -0.128 4.190 4.320 -0.003 0.000 0.207 217 K C 2.197 178.552 176.600 -0.409 0.000 1.049 217 K CA 1.388 57.108 56.287 -0.945 0.000 0.933 217 K CB -0.177 31.696 32.500 -1.046 0.000 0.714 217 K HN -0.139 nan 8.250 nan 0.000 0.438 218 K N 1.032 121.238 120.400 -0.324 0.000 2.288 218 K HA -0.023 4.295 4.320 -0.003 0.000 0.201 218 K C 2.046 178.565 176.600 -0.135 0.000 1.048 218 K CA 0.717 56.888 56.287 -0.194 0.000 0.956 218 K CB -0.105 32.298 32.500 -0.162 0.000 0.746 218 K HN 0.192 nan 8.250 nan 0.000 0.461 219 L N 0.536 121.684 121.223 -0.125 0.000 2.083 219 L HA -0.176 4.162 4.340 -0.003 0.000 0.209 219 L C 2.107 178.965 176.870 -0.020 0.000 1.083 219 L CA 0.840 55.643 54.840 -0.062 0.000 0.752 219 L CB -0.364 41.667 42.059 -0.046 0.000 0.899 219 L HN 0.070 nan 8.230 nan 0.000 0.433 220 I N -1.211 119.359 120.570 0.001 0.000 2.296 220 I HA -0.066 4.102 4.170 -0.003 0.000 0.242 220 I C 0.871 176.983 176.117 -0.008 0.000 1.087 220 I CA 0.954 62.276 61.300 0.036 0.000 1.393 220 I CB -0.672 37.398 38.000 0.116 0.000 1.093 220 I HN 0.249 nan 8.210 nan 0.000 0.421 221 Q N 2.320 122.091 119.800 -0.050 0.000 2.560 221 Q HA 0.273 4.612 4.340 -0.003 0.000 0.238 221 Q C -1.855 174.097 176.000 -0.080 0.000 1.079 221 Q CA -1.795 53.972 55.803 -0.059 0.000 0.866 221 Q CB 1.180 29.877 28.738 -0.067 0.000 1.153 221 Q HN 0.272 nan 8.270 nan 0.000 0.530 222 P HA -0.016 nan 4.420 nan 0.000 0.241 222 P C -0.198 177.062 177.300 -0.066 0.000 1.191 222 P CA 0.459 63.514 63.100 -0.076 0.000 0.771 222 P CB 0.798 32.453 31.700 -0.075 0.000 0.929 223 R N -0.249 120.217 120.500 -0.056 0.000 2.533 223 R HA 0.508 4.846 4.340 -0.003 0.000 0.288 223 R C -0.112 176.161 176.300 -0.044 0.000 1.039 223 R CA -0.272 55.799 56.100 -0.047 0.000 0.909 223 R CB 2.093 32.369 30.300 -0.041 0.000 1.195 223 R HN 0.007 nan 8.270 nan 0.000 0.438 224 T N -1.406 113.124 114.554 -0.040 0.000 2.696 224 T HA 0.910 5.258 4.350 -0.003 0.000 0.291 224 T C 0.047 174.735 174.700 -0.019 0.000 1.095 224 T CA -0.602 61.478 62.100 -0.034 0.000 1.026 224 T CB 2.222 71.065 68.868 -0.041 0.000 1.390 224 T HN 0.836 nan 8.240 nan 0.000 0.513 225 G N 0.348 109.141 108.800 -0.011 0.000 2.640 225 G HA2 0.344 4.302 3.960 -0.003 0.000 0.686 225 G HA3 0.344 4.302 3.960 -0.003 0.000 0.686 225 G C -0.455 174.437 174.900 -0.013 0.000 1.229 225 G CA -0.419 44.688 45.100 0.011 0.000 0.796 225 G HN 1.039 nan 8.290 nan 0.000 0.654 226 T N 0.307 114.844 114.554 -0.028 0.000 2.814 226 T HA 0.573 4.922 4.350 -0.003 0.000 0.284 226 T C -0.059 174.627 174.700 -0.023 0.000 0.998 226 T CA -0.385 61.638 62.100 -0.129 0.000 0.935 226 T CB 0.960 69.528 68.868 -0.501 0.000 1.167 226 T HN 0.456 nan 8.240 nan 0.000 0.545 227 D N 0.197 120.581 120.400 -0.026 0.000 2.970 227 D HA 0.163 4.801 4.640 -0.003 0.000 0.282 227 D C 0.827 177.251 176.300 0.207 0.000 1.291 227 D CA -0.265 53.837 54.000 0.170 0.000 0.967 227 D CB 0.082 40.898 40.800 0.027 0.000 1.017 227 D HN 0.470 nan 8.370 nan 0.000 0.512 228 H N 0.559 119.722 119.070 0.155 0.000 2.389 228 H HA 0.023 4.577 4.556 -0.003 0.000 0.299 228 H C 1.933 177.282 175.328 0.035 0.000 1.081 228 H CA 0.907 57.000 56.048 0.075 0.000 1.345 228 H CB 0.455 30.237 29.762 0.033 0.000 1.393 228 H HN 0.320 nan 8.280 nan 0.000 0.520 229 M N -0.069 119.601 119.600 0.117 0.000 2.374 229 M HA -0.049 4.429 4.480 -0.003 0.000 0.264 229 M C -0.112 175.964 176.300 -0.374 0.000 1.067 229 M CA 1.022 56.193 55.300 -0.215 0.000 1.103 229 M CB -0.021 32.283 32.600 -0.493 0.000 1.402 229 M HN -0.048 nan 8.290 nan 0.000 0.444 230 F N -0.938 119.029 119.950 0.029 0.000 2.469 230 F HA 0.506 5.031 4.527 -0.003 0.000 0.332 230 F C 0.323 176.129 175.800 0.010 0.000 1.103 230 F CA -0.657 57.350 58.000 0.013 0.000 0.979 230 F CB 1.580 40.581 39.000 0.003 0.000 1.137 230 F HN -0.242 nan 8.300 nan 0.000 0.463 231 S N 0.000 115.804 115.700 0.174 0.000 2.498 231 S HA 0.000 4.468 4.470 -0.003 0.000 0.327 231 S CA 0.000 58.267 58.200 0.112 0.000 1.107 231 S CB 0.000 63.242 63.200 0.070 0.000 0.593 231 S HN 0.000 nan 8.310 nan 0.000 0.517