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 1oaa_1_A DATA FIRST_RESID 3 DATA SEQUENCE ADGLGCAVCV LTGASRGFGR ALAPQLARLL SPGSVMLVSA RSESMLRQLK DATA SEQUENCE EELGAQQPDL KVVLAAADLG TEAGVQRLLS AVRELPRPEG LQRLLLINNA DATA SEQUENCE ATLGDVSKGF LNVNDLAEVN NYWALNLTSM LCLTSGTLNA FQDSPGLSKT DATA SEQUENCE VVNISSLCAL QPYKGWGLYC AGKAARDMLY QVLAAEEPSV RVLSYAPGPL DATA SEQUENCE DNDMQQLARE TSKDPELRSK LQKLKSDGAL VDCGTSAQKL LGLLQKDTFQ DATA SEQUENCE SGAHVDFYD 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.584 177.584 -0.000 0.000 1.274 3 A CA 0.000 52.039 52.037 0.003 0.000 0.836 3 A CB 0.000 19.002 19.000 0.003 0.000 0.831 4 D N -0.977 119.422 120.400 -0.001 0.000 3.082 4 D HA 0.108 4.747 4.640 -0.001 0.000 0.216 4 D C 0.690 176.988 176.300 -0.004 0.000 1.114 4 D CA 2.717 56.715 54.000 -0.003 0.000 0.886 4 D CB -1.650 39.148 40.800 -0.003 0.000 1.096 4 D HN 2.462 nan 8.370 nan 0.000 0.431 5 G N -0.742 108.055 108.800 -0.005 0.000 2.685 5 G HA2 -0.163 3.796 3.960 -0.001 0.000 0.387 5 G HA3 -0.163 3.796 3.960 -0.001 0.000 0.387 5 G C 0.193 175.089 174.900 -0.007 0.000 1.324 5 G CA -0.216 44.880 45.100 -0.007 0.000 0.878 5 G HN 0.293 nan 8.290 nan 0.000 0.527 6 L N 1.540 122.758 121.223 -0.009 0.000 3.016 6 L HA 0.520 4.860 4.340 -0.001 0.000 0.267 6 L C 1.672 178.535 176.870 -0.012 0.000 1.182 6 L CA 0.592 55.426 54.840 -0.010 0.000 0.997 6 L CB -0.228 41.824 42.059 -0.013 0.000 1.354 6 L HN 2.210 nan 8.230 nan 0.000 0.569 7 G N 0.214 109.007 108.800 -0.011 0.000 2.645 7 G HA2 -0.340 3.620 3.960 -0.001 0.000 0.239 7 G HA3 -0.340 3.620 3.960 -0.001 0.000 0.239 7 G C -0.184 174.710 174.900 -0.010 0.000 1.331 7 G CA -0.253 44.842 45.100 -0.010 0.000 0.890 7 G HN 0.191 nan 8.290 nan 0.000 0.572 8 C N 1.705 121.000 119.300 -0.008 0.000 2.464 8 C HA 0.799 5.258 4.460 -0.001 0.000 0.370 8 C C 0.921 175.904 174.990 -0.012 0.000 1.267 8 C CA 0.997 60.011 59.018 -0.005 0.000 1.781 8 C CB -1.431 26.310 27.740 0.001 0.000 2.431 8 C HN 2.058 nan 8.230 nan 0.000 0.556 9 A N 4.945 127.756 122.820 -0.016 0.000 2.515 9 A HA 0.795 5.115 4.320 -0.001 0.000 0.296 9 A C -1.314 176.249 177.584 -0.034 0.000 1.094 9 A CA -0.438 51.578 52.037 -0.035 0.000 0.718 9 A CB 1.471 20.446 19.000 -0.041 0.000 1.307 9 A HN 0.748 nan 8.150 nan 0.000 0.408 10 V N 0.659 120.528 119.914 -0.076 0.000 2.357 10 V HA 0.389 4.509 4.120 -0.001 0.000 0.284 10 V C -0.595 175.439 176.094 -0.099 0.000 1.018 10 V CA -0.404 61.857 62.300 -0.065 0.000 0.841 10 V CB 0.645 32.416 31.823 -0.086 0.000 0.991 10 V HN 0.949 nan 8.190 nan 0.000 0.437 11 C N 5.061 124.333 119.300 -0.047 0.000 2.382 11 C HA 0.769 5.229 4.460 -0.001 0.000 0.327 11 C C 0.084 175.065 174.990 -0.016 0.000 1.250 11 C CA -0.792 58.201 59.018 -0.041 0.000 1.707 11 C CB 1.387 29.109 27.740 -0.030 0.000 2.272 11 C HN 0.608 nan 8.230 nan 0.000 0.506 12 V N 4.274 124.182 119.914 -0.010 0.000 2.444 12 V HA 0.564 4.684 4.120 -0.001 0.000 0.294 12 V C -0.632 175.471 176.094 0.015 0.000 1.022 12 V CA -0.350 61.958 62.300 0.014 0.000 0.850 12 V CB 1.421 33.262 31.823 0.030 0.000 0.992 12 V HN 0.675 nan 8.190 nan 0.000 0.426 13 L N 5.798 127.030 121.223 0.015 0.000 2.376 13 L HA 0.815 5.154 4.340 -0.001 0.000 0.275 13 L C 0.309 177.192 176.870 0.021 0.000 0.987 13 L CA 0.245 55.096 54.840 0.017 0.000 0.828 13 L CB 2.181 44.241 42.059 0.001 0.000 1.249 13 L HN 0.836 nan 8.230 nan 0.000 0.409 14 T N 0.815 115.386 114.554 0.030 0.000 2.912 14 T HA 0.620 4.969 4.350 -0.001 0.000 0.280 14 T C 0.821 175.540 174.700 0.031 0.000 0.989 14 T CA -0.171 61.944 62.100 0.025 0.000 0.995 14 T CB 1.314 70.196 68.868 0.022 0.000 1.077 14 T HN 1.638 nan 8.240 nan 0.000 0.531 15 G N 0.008 108.821 108.800 0.022 0.000 2.323 15 G HA2 -0.059 3.901 3.960 -0.001 0.000 0.292 15 G HA3 -0.059 3.901 3.960 -0.001 0.000 0.292 15 G C 0.807 175.722 174.900 0.025 0.000 1.040 15 G CA 0.171 45.287 45.100 0.026 0.000 0.942 15 G HN 1.464 nan 8.290 nan 0.000 0.506 16 A N -0.272 122.554 122.820 0.009 0.000 2.169 16 A HA 0.367 4.687 4.320 -0.001 0.000 0.212 16 A C 2.497 180.074 177.584 -0.012 0.000 1.153 16 A CA 1.880 53.914 52.037 -0.006 0.000 0.756 16 A CB -0.323 18.671 19.000 -0.009 0.000 0.813 16 A HN 1.581 nan 8.150 nan 0.000 0.471 17 S N -0.415 115.282 115.700 -0.006 0.000 2.406 17 S HA 0.097 4.567 4.470 -0.001 0.000 0.228 17 S C 1.025 175.619 174.600 -0.010 0.000 1.020 17 S CA 0.237 58.432 58.200 -0.009 0.000 0.965 17 S CB -0.000 63.195 63.200 -0.007 0.000 0.798 17 S HN 0.590 nan 8.310 nan 0.000 0.488 18 R N -0.756 119.742 120.500 -0.003 0.000 2.846 18 R HA 0.600 4.940 4.340 -0.001 0.000 0.263 18 R C 0.895 177.203 176.300 0.013 0.000 1.080 18 R CA -0.557 55.543 56.100 -0.001 0.000 0.961 18 R CB 0.390 30.689 30.300 -0.002 0.000 1.231 18 R HN 0.265 nan 8.270 nan 0.000 0.465 19 G N 1.119 109.930 108.800 0.017 0.000 2.634 19 G HA2 -0.429 3.530 3.960 -0.001 0.000 0.309 19 G HA3 -0.429 3.530 3.960 -0.001 0.000 0.309 19 G C 0.456 175.403 174.900 0.078 0.000 1.265 19 G CA 1.000 46.130 45.100 0.051 0.000 0.998 19 G HN 0.571 nan 8.290 nan 0.000 0.551 20 F N 2.597 122.536 119.950 -0.019 0.000 2.095 20 F HA 0.063 4.590 4.527 -0.001 0.000 0.298 20 F C 2.782 178.578 175.800 -0.006 0.000 1.104 20 F CA 3.073 61.067 58.000 -0.010 0.000 1.232 20 F CB -0.791 38.211 39.000 0.003 0.000 0.987 20 F HN 0.563 nan 8.300 nan 0.000 0.475 21 G N -0.363 108.469 108.800 0.053 0.000 2.440 21 G HA2 -0.338 3.622 3.960 -0.001 0.000 0.218 21 G HA3 -0.338 3.622 3.960 -0.001 0.000 0.218 21 G C 1.692 176.524 174.900 -0.114 0.000 1.154 21 G CA 0.960 46.033 45.100 -0.044 0.000 0.767 21 G HN 0.293 nan 8.290 nan 0.000 0.552 22 R N 1.136 121.592 120.500 -0.073 0.000 2.075 22 R HA 0.137 4.477 4.340 -0.001 0.000 0.232 22 R C 2.726 178.960 176.300 -0.111 0.000 1.126 22 R CA 1.785 57.842 56.100 -0.072 0.000 0.963 22 R CB -0.881 29.395 30.300 -0.040 0.000 0.858 22 R HN 0.238 nan 8.270 nan 0.000 0.435 23 A N 0.267 122.996 122.820 -0.151 0.000 1.930 23 A HA -0.069 4.251 4.320 -0.001 0.000 0.217 23 A C 2.044 179.485 177.584 -0.237 0.000 1.175 23 A CA 1.343 53.277 52.037 -0.172 0.000 0.627 23 A CB -0.604 18.293 19.000 -0.171 0.000 0.815 23 A HN 0.370 nan 8.150 nan 0.000 0.443 24 L N -0.339 120.662 121.223 -0.371 0.000 2.093 24 L HA 0.038 4.378 4.340 -0.001 0.000 0.208 24 L C 2.615 179.366 176.870 -0.199 0.000 1.085 24 L CA 1.909 56.529 54.840 -0.368 0.000 0.755 24 L CB -0.752 40.979 42.059 -0.546 0.000 0.904 24 L HN 0.335 nan 8.230 nan 0.000 0.435 25 A N 1.080 123.809 122.820 -0.152 0.000 1.869 25 A HA -0.191 4.128 4.320 -0.001 0.000 0.218 25 A C 0.101 177.639 177.584 -0.076 0.000 1.203 25 A CA 2.403 54.383 52.037 -0.094 0.000 0.638 25 A CB -2.373 16.586 19.000 -0.069 0.000 0.831 25 A HN 0.525 nan 8.150 nan 0.000 0.450 26 P HA -0.173 nan 4.420 nan 0.000 0.218 26 P C 1.282 178.548 177.300 -0.056 0.000 1.149 26 P CA 1.465 64.532 63.100 -0.055 0.000 0.817 26 P CB -0.219 31.451 31.700 -0.050 0.000 0.785 27 Q N -0.749 119.007 119.800 -0.073 0.000 2.079 27 Q HA -0.125 4.214 4.340 -0.001 0.000 0.200 27 Q C 2.297 178.261 176.000 -0.060 0.000 0.974 27 Q CA 0.910 56.673 55.803 -0.066 0.000 0.840 27 Q CB -0.653 28.034 28.738 -0.084 0.000 0.898 27 Q HN 0.159 nan 8.270 nan 0.000 0.430 28 L N 0.880 122.060 121.223 -0.071 0.000 2.017 28 L HA -0.105 4.234 4.340 -0.001 0.000 0.208 28 L C 2.211 179.056 176.870 -0.042 0.000 1.073 28 L CA 2.110 56.916 54.840 -0.058 0.000 0.745 28 L CB -0.929 41.091 42.059 -0.065 0.000 0.894 28 L HN 0.109 nan 8.230 nan 0.000 0.432 29 A N -0.459 122.337 122.820 -0.040 0.000 1.917 29 A HA -0.281 4.039 4.320 -0.001 0.000 0.219 29 A C 2.490 180.059 177.584 -0.025 0.000 1.182 29 A CA 2.008 54.027 52.037 -0.029 0.000 0.633 29 A CB -0.690 18.294 19.000 -0.028 0.000 0.819 29 A HN 0.506 nan 8.150 nan 0.000 0.448 30 R N -0.887 119.597 120.500 -0.027 0.000 2.193 30 R HA -0.006 4.334 4.340 -0.001 0.000 0.229 30 R C 1.354 177.643 176.300 -0.019 0.000 1.110 30 R CA 1.071 57.158 56.100 -0.021 0.000 0.988 30 R CB -0.291 29.995 30.300 -0.023 0.000 0.871 30 R HN 0.567 nan 8.270 nan 0.000 0.458 31 L N 0.535 121.745 121.223 -0.021 0.000 2.592 31 L HA 0.162 4.501 4.340 -0.001 0.000 0.227 31 L C 0.244 177.105 176.870 -0.016 0.000 1.127 31 L CA -0.148 54.681 54.840 -0.018 0.000 0.884 31 L CB 0.132 42.179 42.059 -0.021 0.000 1.065 31 L HN 0.042 nan 8.230 nan 0.000 0.457 32 L N -0.670 120.543 121.223 -0.016 0.000 2.375 32 L HA 0.307 4.647 4.340 -0.001 0.000 0.271 32 L C 0.460 177.324 176.870 -0.010 0.000 1.107 32 L CA -0.232 54.600 54.840 -0.014 0.000 0.806 32 L CB 1.387 43.438 42.059 -0.015 0.000 1.146 32 L HN -0.028 nan 8.230 nan 0.000 0.447 33 S N 1.652 117.348 115.700 -0.008 0.000 2.632 33 S HA 0.337 4.806 4.470 -0.001 0.000 0.267 33 S C -2.252 172.346 174.600 -0.003 0.000 1.276 33 S CA -0.970 57.227 58.200 -0.005 0.000 0.998 33 S CB 0.991 64.189 63.200 -0.004 0.000 0.953 33 S HN 0.412 nan 8.310 nan 0.000 0.547 34 P HA 0.185 nan 4.420 nan 0.000 0.265 34 P C 0.830 178.131 177.300 0.003 0.000 1.187 34 P CA 1.062 64.163 63.100 0.000 0.000 0.766 34 P CB 0.204 31.905 31.700 0.001 0.000 0.820 35 G N 1.215 110.018 108.800 0.005 0.000 2.195 35 G HA2 -0.237 3.723 3.960 -0.001 0.000 0.246 35 G HA3 -0.237 3.723 3.960 -0.001 0.000 0.246 35 G C 0.514 175.421 174.900 0.012 0.000 0.984 35 G CA 0.056 45.162 45.100 0.009 0.000 0.633 35 G HN 0.580 nan 8.290 nan 0.000 0.525 36 S N -0.727 114.977 115.700 0.007 0.000 2.589 36 S HA 0.559 5.028 4.470 -0.001 0.000 0.265 36 S C 0.352 174.959 174.600 0.011 0.000 1.342 36 S CA 0.287 58.491 58.200 0.006 0.000 1.005 36 S CB 1.971 65.169 63.200 -0.003 0.000 0.909 36 S HN 0.907 nan 8.310 nan 0.000 0.555 37 V N 2.338 122.260 119.914 0.014 0.000 2.709 37 V HA 0.520 4.640 4.120 -0.001 0.000 0.308 37 V C -0.509 175.592 176.094 0.012 0.000 1.062 37 V CA -0.581 61.731 62.300 0.021 0.000 0.901 37 V CB 1.779 33.628 31.823 0.043 0.000 1.003 37 V HN 0.876 nan 8.190 nan 0.000 0.425 38 M N 5.354 124.960 119.600 0.010 0.000 2.197 38 M HA 0.628 5.107 4.480 -0.001 0.000 0.301 38 M C -1.965 174.341 176.300 0.011 0.000 0.987 38 M CA -0.855 54.447 55.300 0.004 0.000 0.921 38 M CB 1.580 34.176 32.600 -0.007 0.000 1.569 38 M HN 0.630 nan 8.290 nan 0.000 0.431 39 L N 7.877 129.110 121.223 0.017 0.000 2.265 39 L HA 0.645 4.984 4.340 -0.001 0.000 0.289 39 L C -1.177 175.701 176.870 0.014 0.000 1.033 39 L CA -0.494 54.360 54.840 0.022 0.000 0.814 39 L CB 1.280 43.362 42.059 0.039 0.000 1.203 39 L HN 0.530 nan 8.230 nan 0.000 0.423 40 V N 2.200 122.119 119.914 0.009 0.000 2.483 40 V HA 0.901 5.020 4.120 -0.001 0.000 0.295 40 V C -0.074 176.024 176.094 0.007 0.000 1.035 40 V CA -0.336 61.967 62.300 0.004 0.000 0.896 40 V CB 1.297 33.117 31.823 -0.004 0.000 0.986 40 V HN 0.856 nan 8.190 nan 0.000 0.447 41 S N 2.365 118.069 115.700 0.007 0.000 2.546 41 S HA 0.988 5.457 4.470 -0.001 0.000 0.274 41 S C -0.506 174.097 174.600 0.005 0.000 1.121 41 S CA 0.326 58.531 58.200 0.008 0.000 0.887 41 S CB 1.706 64.913 63.200 0.012 0.000 1.094 41 S HN 2.311 nan 8.310 nan 0.000 0.474 42 A N 2.801 125.622 122.820 0.002 0.000 2.415 42 A HA 0.551 4.870 4.320 -0.001 0.000 0.294 42 A C -0.057 177.524 177.584 -0.004 0.000 1.019 42 A CA -0.601 51.435 52.037 -0.002 0.000 0.603 42 A CB 0.256 19.255 19.000 -0.002 0.000 1.382 42 A HN 0.730 nan 8.150 nan 0.000 0.483 43 R N 0.154 120.650 120.500 -0.007 0.000 2.127 43 R HA 0.091 4.430 4.340 -0.001 0.000 0.217 43 R C 0.903 177.198 176.300 -0.008 0.000 1.074 43 R CA 1.150 57.245 56.100 -0.009 0.000 0.991 43 R CB 0.027 30.320 30.300 -0.012 0.000 0.895 43 R HN 0.582 nan 8.270 nan 0.000 0.450 44 S N 1.286 116.982 115.700 -0.008 0.000 2.498 44 S HA -0.017 4.453 4.470 -0.001 0.000 0.314 44 S C 0.967 175.563 174.600 -0.006 0.000 1.141 44 S CA -0.282 57.913 58.200 -0.008 0.000 1.087 44 S CB 0.617 63.811 63.200 -0.009 0.000 1.178 44 S HN 0.260 nan 8.310 nan 0.000 0.533 45 E N 3.598 123.794 120.200 -0.006 0.000 2.110 45 E HA -0.107 4.243 4.350 -0.001 0.000 0.193 45 E C 1.761 178.358 176.600 -0.005 0.000 0.988 45 E CA 1.373 57.770 56.400 -0.005 0.000 0.804 45 E CB -0.094 29.603 29.700 -0.004 0.000 0.745 45 E HN 0.736 nan 8.360 nan 0.000 0.458 46 S N 0.174 115.870 115.700 -0.006 0.000 2.368 46 S HA -0.146 4.324 4.470 -0.001 0.000 0.225 46 S C 1.892 176.488 174.600 -0.007 0.000 1.030 46 S CA 1.355 59.552 58.200 -0.006 0.000 0.999 46 S CB -0.139 63.057 63.200 -0.007 0.000 0.844 46 S HN 0.329 nan 8.310 nan 0.000 0.459 47 M N 0.599 120.194 119.600 -0.008 0.000 2.175 47 M HA -0.003 4.477 4.480 -0.001 0.000 0.264 47 M C 1.926 178.221 176.300 -0.010 0.000 1.063 47 M CA 1.135 56.430 55.300 -0.009 0.000 1.119 47 M CB -0.513 32.081 32.600 -0.010 0.000 1.377 47 M HN 0.255 nan 8.290 nan 0.000 0.415 48 L N -0.413 120.805 121.223 -0.008 0.000 2.046 48 L HA -0.200 4.140 4.340 -0.001 0.000 0.208 48 L C 2.669 179.535 176.870 -0.007 0.000 1.077 48 L CA 1.281 56.117 54.840 -0.008 0.000 0.747 48 L CB -0.591 41.465 42.059 -0.005 0.000 0.896 48 L HN 0.286 nan 8.230 nan 0.000 0.432 49 R N -0.241 120.255 120.500 -0.006 0.000 2.096 49 R HA -0.178 4.161 4.340 -0.001 0.000 0.235 49 R C 2.256 178.551 176.300 -0.007 0.000 1.127 49 R CA 1.329 57.426 56.100 -0.006 0.000 0.968 49 R CB -0.338 29.959 30.300 -0.005 0.000 0.861 49 R HN 0.530 nan 8.270 nan 0.000 0.440 50 Q N 0.442 120.237 119.800 -0.008 0.000 2.079 50 Q HA -0.149 4.190 4.340 -0.001 0.000 0.200 50 Q C 2.175 178.168 176.000 -0.012 0.000 0.974 50 Q CA 1.053 56.850 55.803 -0.010 0.000 0.840 50 Q CB -0.181 28.551 28.738 -0.010 0.000 0.898 50 Q HN 0.156 nan 8.270 nan 0.000 0.430 51 L N 1.545 122.760 121.223 -0.013 0.000 2.012 51 L HA -0.218 4.122 4.340 -0.001 0.000 0.210 51 L C 2.231 179.093 176.870 -0.015 0.000 1.073 51 L CA 1.973 56.803 54.840 -0.017 0.000 0.748 51 L CB -0.492 41.556 42.059 -0.018 0.000 0.891 51 L HN 0.040 nan 8.230 nan 0.000 0.431 52 K N -0.501 119.892 120.400 -0.011 0.000 2.063 52 K HA -0.220 4.100 4.320 -0.001 0.000 0.208 52 K C 1.920 178.515 176.600 -0.009 0.000 1.048 52 K CA 1.913 58.194 56.287 -0.009 0.000 0.928 52 K CB -0.173 32.323 32.500 -0.006 0.000 0.713 52 K HN 0.544 nan 8.250 nan 0.000 0.442 53 E N 0.395 120.590 120.200 -0.008 0.000 2.077 53 E HA -0.209 4.141 4.350 -0.001 0.000 0.193 53 E C 1.992 178.586 176.600 -0.009 0.000 0.989 53 E CA 1.554 57.949 56.400 -0.008 0.000 0.800 53 E CB -0.009 29.686 29.700 -0.007 0.000 0.746 53 E HN 0.445 nan 8.360 nan 0.000 0.452 54 E N 0.756 120.949 120.200 -0.011 0.000 2.077 54 E HA -0.160 4.190 4.350 -0.001 0.000 0.193 54 E C 2.209 178.801 176.600 -0.014 0.000 0.989 54 E CA 0.770 57.162 56.400 -0.013 0.000 0.800 54 E CB -0.066 29.625 29.700 -0.016 0.000 0.746 54 E HN 0.219 nan 8.360 nan 0.000 0.452 55 L N 0.302 121.516 121.223 -0.015 0.000 2.083 55 L HA -0.097 4.243 4.340 -0.001 0.000 0.209 55 L C 2.546 179.409 176.870 -0.011 0.000 1.083 55 L CA 1.056 55.887 54.840 -0.015 0.000 0.752 55 L CB -0.617 41.432 42.059 -0.016 0.000 0.899 55 L HN 0.253 nan 8.230 nan 0.000 0.433 56 G N -0.383 108.412 108.800 -0.009 0.000 2.418 56 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.217 56 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.217 56 G C 1.755 176.651 174.900 -0.007 0.000 1.158 56 G CA 0.808 45.904 45.100 -0.007 0.000 0.771 56 G HN 0.464 nan 8.290 nan 0.000 0.545 57 A N 0.324 123.139 122.820 -0.008 0.000 1.897 57 A HA 0.021 4.341 4.320 -0.001 0.000 0.215 57 A C 2.341 179.920 177.584 -0.008 0.000 1.181 57 A CA 1.761 53.794 52.037 -0.007 0.000 0.620 57 A CB -0.317 18.678 19.000 -0.008 0.000 0.821 57 A HN 0.435 nan 8.150 nan 0.000 0.443 58 Q N -0.814 118.980 119.800 -0.010 0.000 2.083 58 Q HA -0.043 4.297 4.340 -0.001 0.000 0.198 58 Q C 0.023 176.016 176.000 -0.010 0.000 0.969 58 Q CA 0.931 56.727 55.803 -0.011 0.000 0.838 58 Q CB 0.078 28.807 28.738 -0.015 0.000 0.900 58 Q HN 0.529 nan 8.270 nan 0.000 0.436 59 Q N -0.492 119.302 119.800 -0.010 0.000 2.932 59 Q HA 0.205 4.545 4.340 -0.001 0.000 0.248 59 Q C -2.276 173.720 176.000 -0.007 0.000 0.982 59 Q CA -1.525 54.273 55.803 -0.009 0.000 0.730 59 Q CB 1.351 30.082 28.738 -0.011 0.000 1.249 59 Q HN 0.099 nan 8.270 nan 0.000 0.476 60 P HA -0.135 nan 4.420 nan 0.000 0.219 60 P C 0.213 177.511 177.300 -0.003 0.000 1.146 60 P CA 1.251 64.349 63.100 -0.004 0.000 0.808 60 P CB 0.420 32.118 31.700 -0.003 0.000 0.779 61 D N -1.098 119.300 120.400 -0.003 0.000 2.427 61 D HA 0.124 4.764 4.640 -0.001 0.000 0.224 61 D C 0.133 176.433 176.300 -0.000 0.000 1.157 61 D CA -0.126 53.873 54.000 -0.001 0.000 0.828 61 D CB 0.144 40.944 40.800 -0.001 0.000 0.974 61 D HN 0.156 nan 8.370 nan 0.000 0.498 62 L N 0.879 122.101 121.223 -0.002 0.000 2.282 62 L HA 0.281 4.620 4.340 -0.001 0.000 0.288 62 L C -0.062 176.808 176.870 0.001 0.000 1.033 62 L CA -0.588 54.251 54.840 -0.001 0.000 0.807 62 L CB 1.259 43.315 42.059 -0.005 0.000 1.209 62 L HN -0.306 nan 8.230 nan 0.000 0.423 63 K N 4.449 124.852 120.400 0.005 0.000 2.297 63 K HA 0.434 4.754 4.320 -0.001 0.000 0.286 63 K C -1.474 175.130 176.600 0.007 0.000 1.053 63 K CA -0.403 55.889 56.287 0.007 0.000 0.940 63 K CB 0.784 33.291 32.500 0.013 0.000 1.019 63 K HN 0.591 nan 8.250 nan 0.000 0.475 64 V N 5.092 125.009 119.914 0.005 0.000 2.487 64 V HA 0.322 4.442 4.120 -0.001 0.000 0.298 64 V C -0.466 175.632 176.094 0.007 0.000 1.028 64 V CA -0.916 61.386 62.300 0.004 0.000 0.860 64 V CB 1.805 33.627 31.823 -0.001 0.000 0.991 64 V HN 0.501 nan 8.190 nan 0.000 0.427 65 V N 6.106 126.026 119.914 0.011 0.000 2.628 65 V HA 0.571 4.691 4.120 -0.001 0.000 0.306 65 V C -0.321 175.779 176.094 0.010 0.000 1.045 65 V CA -0.630 61.678 62.300 0.012 0.000 0.905 65 V CB 2.017 33.852 31.823 0.020 0.000 0.997 65 V HN 0.638 nan 8.190 nan 0.000 0.436 66 L N 3.337 124.565 121.223 0.008 0.000 2.346 66 L HA 0.915 5.255 4.340 -0.001 0.000 0.274 66 L C -0.095 176.779 176.870 0.008 0.000 1.007 66 L CA -0.692 54.152 54.840 0.006 0.000 0.818 66 L CB 1.944 44.004 42.059 0.002 0.000 1.284 66 L HN 0.731 nan 8.230 nan 0.000 0.424 67 A N 2.283 125.108 122.820 0.008 0.000 2.411 67 A HA 0.778 5.098 4.320 -0.001 0.000 0.285 67 A C -0.423 177.164 177.584 0.006 0.000 1.129 67 A CA -0.451 51.592 52.037 0.009 0.000 0.736 67 A CB 1.329 20.337 19.000 0.014 0.000 1.186 67 A HN 0.734 nan 8.150 nan 0.000 0.445 68 A N 1.950 124.772 122.820 0.003 0.000 2.309 68 A HA 0.812 5.131 4.320 -0.001 0.000 0.290 68 A C 0.298 177.882 177.584 0.001 0.000 1.206 68 A CA 0.375 52.413 52.037 0.000 0.000 0.850 68 A CB 0.203 19.202 19.000 -0.001 0.000 1.118 68 A HN 2.413 nan 8.150 nan 0.000 0.523 69 A N 2.356 125.176 122.820 -0.001 0.000 2.589 69 A HA 0.589 4.908 4.320 -0.001 0.000 0.296 69 A C -1.508 176.073 177.584 -0.005 0.000 1.062 69 A CA -0.568 51.469 52.037 -0.001 0.000 0.686 69 A CB 1.201 20.203 19.000 0.003 0.000 1.282 69 A HN 0.707 nan 8.150 nan 0.000 0.404 70 D N 2.210 122.606 120.400 -0.007 0.000 2.396 70 D HA 0.371 5.011 4.640 -0.001 0.000 0.225 70 D C 0.614 176.907 176.300 -0.013 0.000 1.121 70 D CA -0.250 53.742 54.000 -0.013 0.000 0.853 70 D CB 0.681 41.473 40.800 -0.014 0.000 1.043 70 D HN 0.419 nan 8.370 nan 0.000 0.500 71 L N 2.854 124.066 121.223 -0.017 0.000 2.622 71 L HA 0.117 4.457 4.340 -0.001 0.000 0.233 71 L C 2.122 178.977 176.870 -0.024 0.000 1.156 71 L CA 0.390 55.221 54.840 -0.016 0.000 0.866 71 L CB 0.122 42.171 42.059 -0.018 0.000 0.980 71 L HN 0.453 nan 8.230 nan 0.000 0.448 72 G N -0.525 108.256 108.800 -0.031 0.000 2.813 72 G HA2 -0.055 3.905 3.960 -0.001 0.000 0.209 72 G HA3 -0.055 3.905 3.960 -0.001 0.000 0.209 72 G C 0.746 175.637 174.900 -0.015 0.000 1.150 72 G CA 0.591 45.670 45.100 -0.034 0.000 0.785 72 G HN 0.376 nan 8.290 nan 0.000 0.535 73 T N -3.345 111.204 114.554 -0.009 0.000 2.912 73 T HA 0.448 4.798 4.350 -0.001 0.000 0.288 73 T C 0.753 175.456 174.700 0.004 0.000 1.030 73 T CA -0.536 61.563 62.100 -0.001 0.000 1.020 73 T CB 2.525 71.391 68.868 -0.003 0.000 1.056 73 T HN 0.079 nan 8.240 nan 0.000 0.480 74 E N 0.925 121.129 120.200 0.008 0.000 2.077 74 E HA -0.135 4.215 4.350 -0.001 0.000 0.193 74 E C 2.375 178.980 176.600 0.009 0.000 0.989 74 E CA 1.248 57.654 56.400 0.011 0.000 0.800 74 E CB -0.339 29.368 29.700 0.012 0.000 0.746 74 E HN 0.826 nan 8.360 nan 0.000 0.452 75 A N 1.313 124.137 122.820 0.006 0.000 1.902 75 A HA -0.113 4.207 4.320 -0.001 0.000 0.217 75 A C 2.435 180.022 177.584 0.005 0.000 1.181 75 A CA 1.774 53.814 52.037 0.005 0.000 0.623 75 A CB -1.071 17.930 19.000 0.003 0.000 0.818 75 A HN 0.359 nan 8.150 nan 0.000 0.443 76 G N -0.607 108.195 108.800 0.003 0.000 2.421 76 G HA2 -0.097 3.863 3.960 -0.001 0.000 0.216 76 G HA3 -0.097 3.863 3.960 -0.001 0.000 0.216 76 G C 1.502 176.406 174.900 0.007 0.000 1.171 76 G CA 1.236 46.337 45.100 0.003 0.000 0.775 76 G HN 0.321 nan 8.290 nan 0.000 0.543 77 V N 0.649 120.568 119.914 0.008 0.000 2.343 77 V HA -0.233 3.887 4.120 -0.001 0.000 0.247 77 V C 2.883 178.987 176.094 0.016 0.000 1.051 77 V CA 2.201 64.509 62.300 0.014 0.000 1.036 77 V CB -0.628 31.204 31.823 0.016 0.000 0.654 77 V HN 0.433 nan 8.190 nan 0.000 0.451 78 Q N -0.336 119.472 119.800 0.014 0.000 2.119 78 Q HA -0.207 4.132 4.340 -0.001 0.000 0.201 78 Q C 2.448 178.456 176.000 0.012 0.000 0.972 78 Q CA 1.565 57.376 55.803 0.013 0.000 0.847 78 Q CB -0.274 28.470 28.738 0.010 0.000 0.903 78 Q HN 0.557 nan 8.270 nan 0.000 0.433 79 R N 0.569 121.076 120.500 0.010 0.000 2.075 79 R HA -0.159 4.180 4.340 -0.001 0.000 0.232 79 R C 2.146 178.455 176.300 0.014 0.000 1.126 79 R CA 0.974 57.080 56.100 0.010 0.000 0.963 79 R CB -0.175 30.130 30.300 0.007 0.000 0.858 79 R HN 0.223 nan 8.270 nan 0.000 0.435 80 L N 1.089 122.322 121.223 0.017 0.000 2.056 80 L HA -0.084 4.255 4.340 -0.001 0.000 0.207 80 L C 1.997 178.885 176.870 0.031 0.000 1.078 80 L CA 1.560 56.414 54.840 0.023 0.000 0.749 80 L CB -0.444 41.629 42.059 0.024 0.000 0.901 80 L HN 0.249 nan 8.230 nan 0.000 0.433 81 L N -1.304 119.937 121.223 0.030 0.000 2.046 81 L HA -0.216 4.123 4.340 -0.001 0.000 0.208 81 L C 2.496 179.382 176.870 0.026 0.000 1.077 81 L CA 1.378 56.239 54.840 0.035 0.000 0.747 81 L CB -0.548 41.529 42.059 0.030 0.000 0.896 81 L HN 0.251 nan 8.230 nan 0.000 0.432 82 S N -0.191 115.519 115.700 0.017 0.000 2.359 82 S HA -0.219 4.250 4.470 -0.001 0.000 0.224 82 S C 2.160 176.766 174.600 0.011 0.000 1.035 82 S CA 1.311 59.516 58.200 0.009 0.000 1.018 82 S CB -0.326 62.877 63.200 0.006 0.000 0.876 82 S HN 0.529 nan 8.310 nan 0.000 0.448 83 A N 1.024 123.856 122.820 0.019 0.000 1.940 83 A HA -0.068 4.251 4.320 -0.001 0.000 0.219 83 A C 2.335 179.942 177.584 0.038 0.000 1.176 83 A CA 1.573 53.624 52.037 0.024 0.000 0.631 83 A CB -0.915 18.100 19.000 0.025 0.000 0.814 83 A HN 0.348 nan 8.150 nan 0.000 0.446 84 V N 0.025 119.972 119.914 0.054 0.000 2.295 84 V HA -0.283 3.836 4.120 -0.001 0.000 0.246 84 V C 2.612 178.741 176.094 0.059 0.000 1.049 84 V CA 2.321 64.680 62.300 0.098 0.000 1.024 84 V CB -0.802 31.098 31.823 0.127 0.000 0.648 84 V HN 0.547 nan 8.190 nan 0.000 0.447 85 R N -0.256 120.246 120.500 0.003 0.000 2.148 85 R HA -0.138 4.202 4.340 -0.001 0.000 0.227 85 R C 2.046 178.304 176.300 -0.070 0.000 1.103 85 R CA 1.172 57.231 56.100 -0.068 0.000 0.983 85 R CB -0.154 30.114 30.300 -0.053 0.000 0.874 85 R HN 0.490 nan 8.270 nan 0.000 0.451 86 E N 0.265 120.449 120.200 -0.026 0.000 2.478 86 E HA 0.083 4.433 4.350 -0.001 0.000 0.194 86 E C -0.140 176.455 176.600 -0.008 0.000 1.045 86 E CA -0.016 56.372 56.400 -0.021 0.000 0.868 86 E CB 0.237 29.932 29.700 -0.007 0.000 0.885 86 E HN 0.164 nan 8.360 nan 0.000 0.505 87 L N 2.048 123.278 121.223 0.012 0.000 2.485 87 L HA 0.107 4.447 4.340 -0.001 0.000 0.275 87 L C -1.922 174.967 176.870 0.032 0.000 1.207 87 L CA -1.513 53.356 54.840 0.047 0.000 0.855 87 L CB -0.010 42.124 42.059 0.125 0.000 1.114 87 L HN -0.100 nan 8.230 nan 0.000 0.485 88 P HA 0.132 nan 4.420 nan 0.000 0.276 88 P C -0.724 176.614 177.300 0.063 0.000 1.253 88 P CA -0.343 62.776 63.100 0.032 0.000 0.766 88 P CB 0.471 32.189 31.700 0.030 0.000 0.845 89 R N 5.187 125.719 120.500 0.054 0.000 2.248 89 R HA 0.241 4.581 4.340 -0.001 0.000 0.328 89 R C -2.128 174.214 176.300 0.070 0.000 1.067 89 R CA -1.526 54.632 56.100 0.097 0.000 0.924 89 R CB -0.098 30.247 30.300 0.075 0.000 1.013 89 R HN 0.368 nan 8.270 nan 0.000 0.454 90 P HA -0.062 nan 4.420 nan 0.000 0.269 90 P C 0.336 177.660 177.300 0.040 0.000 1.217 90 P CA -0.129 62.999 63.100 0.047 0.000 0.783 90 P CB 0.621 32.346 31.700 0.042 0.000 0.898 91 E N 0.936 121.152 120.200 0.027 0.000 2.012 91 E HA -0.184 4.166 4.350 -0.001 0.000 0.211 91 E C 1.018 177.632 176.600 0.022 0.000 1.029 91 E CA 1.553 57.966 56.400 0.021 0.000 0.867 91 E CB -1.118 28.591 29.700 0.015 0.000 0.790 91 E HN 0.480 nan 8.360 nan 0.000 0.482 92 G N 1.551 110.362 108.800 0.019 0.000 4.126 92 G HA2 0.362 4.321 3.960 -0.001 0.000 0.282 92 G HA3 0.362 4.321 3.960 -0.001 0.000 0.282 92 G C -0.479 174.432 174.900 0.018 0.000 1.221 92 G CA -0.653 44.457 45.100 0.017 0.000 1.527 92 G HN 0.129 nan 8.290 nan 0.000 0.612 93 L N 0.454 121.695 121.223 0.029 0.000 2.628 93 L HA 0.079 4.418 4.340 -0.001 0.000 0.274 93 L C 1.231 178.110 176.870 0.015 0.000 1.209 93 L CA 0.847 55.705 54.840 0.029 0.000 0.930 93 L CB 0.506 42.602 42.059 0.062 0.000 1.183 93 L HN 0.495 nan 8.230 nan 0.000 0.492 94 Q N 4.250 124.049 119.800 -0.002 0.000 2.378 94 Q HA 0.226 4.566 4.340 -0.001 0.000 0.229 94 Q C 0.111 176.096 176.000 -0.025 0.000 0.882 94 Q CA 0.140 55.937 55.803 -0.009 0.000 0.936 94 Q CB 0.756 29.488 28.738 -0.010 0.000 1.092 94 Q HN 0.652 nan 8.270 nan 0.000 0.535 95 R N 0.604 121.078 120.500 -0.043 0.000 2.584 95 R HA 0.416 4.756 4.340 -0.001 0.000 0.276 95 R C -2.186 174.033 176.300 -0.135 0.000 1.046 95 R CA -0.674 55.383 56.100 -0.071 0.000 0.906 95 R CB 1.454 31.725 30.300 -0.049 0.000 1.215 95 R HN 0.031 nan 8.270 nan 0.000 0.449 96 L N 4.865 125.974 121.223 -0.189 0.000 2.313 96 L HA 0.578 4.917 4.340 -0.001 0.000 0.283 96 L C -1.868 174.894 176.870 -0.179 0.000 1.013 96 L CA -0.671 53.978 54.840 -0.318 0.000 0.816 96 L CB 1.563 43.320 42.059 -0.502 0.000 1.236 96 L HN 0.674 nan 8.230 nan 0.000 0.419 97 L N 6.097 127.232 121.223 -0.146 0.000 2.406 97 L HA 0.659 4.999 4.340 -0.001 0.000 0.272 97 L C -1.920 174.921 176.870 -0.049 0.000 0.980 97 L CA -0.469 54.330 54.840 -0.068 0.000 0.831 97 L CB 1.773 43.807 42.059 -0.042 0.000 1.253 97 L HN 0.678 nan 8.230 nan 0.000 0.406 98 L N 6.432 127.648 121.223 -0.012 0.000 2.333 98 L HA 0.675 5.015 4.340 -0.001 0.000 0.280 98 L C -1.306 175.596 176.870 0.054 0.000 1.004 98 L CA -0.099 54.754 54.840 0.021 0.000 0.820 98 L CB 1.432 43.515 42.059 0.040 0.000 1.247 98 L HN 0.582 nan 8.230 nan 0.000 0.416 99 I N 4.767 125.367 120.570 0.050 0.000 2.390 99 I HA 0.316 4.485 4.170 -0.001 0.000 0.283 99 I C -0.423 175.734 176.117 0.066 0.000 1.016 99 I CA -0.369 60.971 61.300 0.067 0.000 1.151 99 I CB 1.047 39.085 38.000 0.064 0.000 1.293 99 I HN 0.642 nan 8.210 nan 0.000 0.458 100 N N 4.654 123.390 118.700 0.060 0.000 2.555 100 N HA 0.087 4.827 4.740 -0.001 0.000 0.244 100 N C 0.690 176.208 175.510 0.013 0.000 1.114 100 N CA -0.195 52.869 53.050 0.025 0.000 0.963 100 N CB 0.408 38.888 38.487 -0.011 0.000 1.276 100 N HN 0.529 nan 8.380 nan 0.000 0.510 101 N N 1.917 120.645 118.700 0.046 0.000 2.510 101 N HA 0.118 4.858 4.740 -0.001 0.000 0.186 101 N C 0.113 175.649 175.510 0.043 0.000 1.051 101 N CA -0.129 52.966 53.050 0.075 0.000 0.877 101 N CB 0.321 38.909 38.487 0.168 0.000 1.183 101 N HN 0.421 nan 8.380 nan 0.000 0.443 102 A N 0.310 123.146 122.820 0.027 0.000 2.565 102 A HA 0.514 4.833 4.320 -0.001 0.000 0.237 102 A C 0.142 177.716 177.584 -0.016 0.000 1.053 102 A CA 0.588 52.630 52.037 0.007 0.000 0.755 102 A CB -0.411 18.587 19.000 -0.005 0.000 0.980 102 A HN 0.605 nan 8.150 nan 0.000 0.506 103 A N 1.487 124.298 122.820 -0.015 0.000 2.544 103 A HA 0.808 5.127 4.320 -0.001 0.000 0.291 103 A C -0.317 177.263 177.584 -0.007 0.000 1.055 103 A CA 0.046 52.069 52.037 -0.023 0.000 0.651 103 A CB 0.508 19.525 19.000 0.029 0.000 1.296 103 A HN 2.118 nan 8.150 nan 0.000 0.431 104 T N -1.398 113.159 114.554 0.004 0.000 2.906 104 T HA 0.548 4.898 4.350 -0.001 0.000 0.295 104 T C 0.358 175.163 174.700 0.176 0.000 1.061 104 T CA -0.317 61.802 62.100 0.031 0.000 1.000 104 T CB 1.377 70.242 68.868 -0.006 0.000 1.103 104 T HN 1.344 nan 8.240 nan 0.000 0.486 105 L N 1.820 123.020 121.223 -0.037 0.000 2.240 105 L HA 0.483 4.823 4.340 -0.001 0.000 0.211 105 L C 1.224 178.022 176.870 -0.120 0.000 1.106 105 L CA 2.199 56.860 54.840 -0.297 0.000 0.793 105 L CB -1.142 40.554 42.059 -0.605 0.000 0.927 105 L HN 1.448 nan 8.230 nan 0.000 0.446 106 G N -0.336 108.471 108.800 0.011 0.000 2.795 106 G HA2 -0.256 3.704 3.960 -0.001 0.000 0.664 106 G HA3 -0.256 3.704 3.960 -0.001 0.000 0.664 106 G C -0.833 173.968 174.900 -0.164 0.000 1.381 106 G CA -0.173 44.893 45.100 -0.057 0.000 0.853 106 G HN 0.311 nan 8.290 nan 0.000 0.545 107 D N 0.012 120.324 120.400 -0.147 0.000 2.338 107 D HA 0.331 4.970 4.640 -0.001 0.000 0.255 107 D C 1.595 177.817 176.300 -0.129 0.000 1.237 107 D CA 0.438 54.362 54.000 -0.127 0.000 0.883 107 D CB 0.930 41.673 40.800 -0.095 0.000 1.087 107 D HN 1.241 nan 8.370 nan 0.000 0.485 108 V N 1.771 121.602 119.914 -0.139 0.000 3.271 108 V HA 0.134 4.254 4.120 -0.001 0.000 0.327 108 V C 1.324 177.441 176.094 0.037 0.000 1.389 108 V CA 0.498 62.757 62.300 -0.069 0.000 1.156 108 V CB -0.383 31.278 31.823 -0.269 0.000 1.103 108 V HN 0.467 nan 8.190 nan 0.000 0.453 109 S N 0.909 116.610 115.700 0.003 0.000 2.548 109 S HA 0.084 4.554 4.470 -0.001 0.000 0.215 109 S C 1.544 176.162 174.600 0.031 0.000 0.976 109 S CA 0.481 58.695 58.200 0.024 0.000 0.908 109 S CB -0.141 63.058 63.200 -0.001 0.000 0.781 109 S HN 0.860 nan 8.310 nan 0.000 0.519 110 K N 0.134 120.550 120.400 0.027 0.000 2.435 110 K HA 0.566 4.886 4.320 -0.001 0.000 0.199 110 K C 0.900 177.530 176.600 0.050 0.000 1.153 110 K CA 0.105 56.408 56.287 0.027 0.000 0.974 110 K CB 0.168 32.669 32.500 0.002 0.000 0.997 110 K HN 0.430 nan 8.250 nan 0.000 0.547 111 G N 1.249 110.095 108.800 0.076 0.000 2.690 111 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.686 111 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.686 111 G C -0.186 174.797 174.900 0.139 0.000 1.277 111 G CA -0.290 44.882 45.100 0.119 0.000 0.799 111 G HN 0.109 nan 8.290 nan 0.000 0.613 112 F N 0.736 120.706 119.950 0.033 0.000 2.120 112 F HA -0.029 4.498 4.527 -0.000 0.000 0.300 112 F C 2.649 178.461 175.800 0.019 0.000 1.095 112 F CA 2.392 60.409 58.000 0.028 0.000 1.249 112 F CB -0.123 38.898 39.000 0.036 0.000 0.995 112 F HN 0.371 nan 8.300 nan 0.000 0.480 113 L N -0.088 121.316 121.223 0.302 0.000 2.353 113 L HA -0.196 4.143 4.340 -0.001 0.000 0.220 113 L C 1.216 178.127 176.870 0.069 0.000 1.133 113 L CA 0.783 55.737 54.840 0.191 0.000 0.798 113 L CB -0.656 41.489 42.059 0.143 0.000 0.922 113 L HN 0.166 nan 8.230 nan 0.000 0.445 114 N N -0.573 118.147 118.700 0.032 0.000 2.270 114 N HA 0.061 4.801 4.740 -0.001 0.000 0.198 114 N C -0.064 175.409 175.510 -0.062 0.000 1.117 114 N CA 0.183 53.228 53.050 -0.009 0.000 0.845 114 N CB 0.883 39.371 38.487 0.002 0.000 0.980 114 N HN 0.019 nan 8.380 nan 0.000 0.486 115 V N 2.020 121.858 119.914 -0.126 0.000 2.299 115 V HA 0.174 4.294 4.120 -0.001 0.000 0.255 115 V C 0.295 176.296 176.094 -0.155 0.000 1.100 115 V CA -0.071 62.111 62.300 -0.196 0.000 0.938 115 V CB -0.146 31.457 31.823 -0.366 0.000 1.139 115 V HN 0.191 nan 8.190 nan 0.000 0.490 116 N N 1.670 120.311 118.700 -0.098 0.000 2.143 116 N HA 0.083 4.823 4.740 -0.001 0.000 0.222 116 N C 0.038 175.517 175.510 -0.052 0.000 1.264 116 N CA -0.296 52.716 53.050 -0.063 0.000 0.897 116 N CB 0.733 39.199 38.487 -0.035 0.000 1.092 116 N HN 0.504 nan 8.380 nan 0.000 0.516 117 D N 1.537 121.897 120.400 -0.067 0.000 2.411 117 D HA 0.153 4.792 4.640 -0.001 0.000 0.225 117 D C 1.103 177.369 176.300 -0.057 0.000 1.156 117 D CA -0.179 53.789 54.000 -0.054 0.000 0.874 117 D CB 0.802 41.567 40.800 -0.059 0.000 1.034 117 D HN 0.111 nan 8.370 nan 0.000 0.502 118 L N 3.170 124.374 121.223 -0.031 0.000 2.012 118 L HA -0.187 4.152 4.340 -0.001 0.000 0.210 118 L C 2.486 179.346 176.870 -0.018 0.000 1.073 118 L CA 1.406 56.237 54.840 -0.014 0.000 0.748 118 L CB -0.446 41.618 42.059 0.009 0.000 0.891 118 L HN 0.414 nan 8.230 nan 0.000 0.431 119 A N -0.147 122.662 122.820 -0.018 0.000 1.933 119 A HA -0.261 4.058 4.320 -0.001 0.000 0.218 119 A C 2.285 179.845 177.584 -0.041 0.000 1.175 119 A CA 1.870 53.897 52.037 -0.017 0.000 0.628 119 A CB -0.534 18.458 19.000 -0.013 0.000 0.814 119 A HN 0.508 nan 8.150 nan 0.000 0.444 120 E N -0.188 119.977 120.200 -0.060 0.000 2.077 120 E HA -0.143 4.206 4.350 -0.001 0.000 0.193 120 E C 1.834 178.353 176.600 -0.135 0.000 0.989 120 E CA 1.561 57.912 56.400 -0.081 0.000 0.800 120 E CB -0.133 29.514 29.700 -0.088 0.000 0.746 120 E HN 0.322 nan 8.360 nan 0.000 0.452 121 V N 1.333 121.138 119.914 -0.181 0.000 2.307 121 V HA -0.261 3.859 4.120 -0.001 0.000 0.245 121 V C 1.883 177.724 176.094 -0.423 0.000 1.045 121 V CA 2.240 64.327 62.300 -0.356 0.000 1.024 121 V CB -0.777 30.899 31.823 -0.245 0.000 0.651 121 V HN 0.337 nan 8.190 nan 0.000 0.449 122 N N 0.601 119.229 118.700 -0.120 0.000 2.166 122 N HA -0.178 4.561 4.740 -0.001 0.000 0.186 122 N C 1.653 177.169 175.510 0.009 0.000 1.019 122 N CA 1.429 54.506 53.050 0.045 0.000 0.856 122 N CB -0.209 38.334 38.487 0.093 0.000 0.993 122 N HN 0.456 nan 8.380 nan 0.000 0.426 123 N N 0.192 118.867 118.700 -0.041 0.000 2.188 123 N HA -0.162 4.578 4.740 -0.001 0.000 0.184 123 N C 1.401 176.864 175.510 -0.079 0.000 1.018 123 N CA 0.719 53.747 53.050 -0.037 0.000 0.858 123 N CB -0.481 37.983 38.487 -0.038 0.000 0.989 123 N HN 0.362 nan 8.380 nan 0.000 0.426 124 Y N 0.105 120.252 120.300 -0.255 0.000 2.128 124 Y HA -0.220 4.330 4.550 -0.000 0.000 0.284 124 Y C 1.855 177.667 175.900 -0.148 0.000 1.154 124 Y CA 1.710 59.632 58.100 -0.297 0.000 1.149 124 Y CB -0.471 37.657 38.460 -0.552 0.000 0.976 124 Y HN 0.110 nan 8.280 nan 0.000 0.505 125 W N -0.487 120.874 121.300 0.101 0.000 2.381 125 W HA -0.120 4.539 4.660 -0.001 0.000 0.301 125 W C 2.662 179.152 176.519 -0.048 0.000 1.205 125 W CA 0.647 58.014 57.345 0.037 0.000 1.285 125 W CB -0.678 28.824 29.460 0.071 0.000 1.133 125 W HN 0.081 nan 8.180 nan 0.000 0.521 126 A N 0.600 123.517 122.820 0.162 0.000 1.908 126 A HA -0.223 4.097 4.320 -0.001 0.000 0.218 126 A C 1.952 179.536 177.584 0.000 0.000 1.181 126 A CA 1.910 53.991 52.037 0.073 0.000 0.627 126 A CB -0.924 18.103 19.000 0.045 0.000 0.818 126 A HN 0.312 nan 8.150 nan 0.000 0.445 127 L N -0.080 121.095 121.223 -0.079 0.000 2.068 127 L HA -0.001 4.339 4.340 -0.001 0.000 0.204 127 L C 1.589 178.372 176.870 -0.145 0.000 1.076 127 L CA 2.457 57.222 54.840 -0.125 0.000 0.753 127 L CB -0.807 41.136 42.059 -0.192 0.000 0.910 127 L HN 0.390 nan 8.230 nan 0.000 0.439 128 N N -1.564 116.997 118.700 -0.231 0.000 2.416 128 N HA 0.061 4.801 4.740 -0.001 0.000 0.177 128 N C 1.432 176.918 175.510 -0.040 0.000 1.036 128 N CA 1.077 54.013 53.050 -0.190 0.000 0.901 128 N CB 0.235 38.483 38.487 -0.398 0.000 0.976 128 N HN 0.318 nan 8.380 nan 0.000 0.444 129 L N -1.512 119.733 121.223 0.036 0.000 2.614 129 L HA 0.170 4.510 4.340 -0.001 0.000 0.185 129 L C 1.742 178.634 176.870 0.037 0.000 1.098 129 L CA 0.530 55.402 54.840 0.053 0.000 0.852 129 L CB -0.581 41.537 42.059 0.100 0.000 1.213 129 L HN 0.006 nan 8.230 nan 0.000 0.491 130 T N 0.331 114.918 114.554 0.055 0.000 2.684 130 T HA -0.187 4.162 4.350 -0.001 0.000 0.267 130 T C 2.089 176.808 174.700 0.032 0.000 1.036 130 T CA 1.935 64.061 62.100 0.044 0.000 1.148 130 T CB -0.267 68.633 68.868 0.054 0.000 0.863 130 T HN 0.471 nan 8.240 nan 0.000 0.436 131 S N 2.770 118.481 115.700 0.018 0.000 2.356 131 S HA -0.211 4.258 4.470 -0.001 0.000 0.223 131 S C 2.230 176.844 174.600 0.023 0.000 1.032 131 S CA 1.776 59.985 58.200 0.015 0.000 1.005 131 S CB -0.679 62.520 63.200 -0.002 0.000 0.867 131 S HN 0.618 nan 8.310 nan 0.000 0.449 132 M N 1.317 120.924 119.600 0.012 0.000 2.229 132 M HA 0.231 4.711 4.480 -0.001 0.000 0.264 132 M C 2.105 178.448 176.300 0.072 0.000 1.063 132 M CA 1.422 56.735 55.300 0.021 0.000 1.114 132 M CB -0.832 31.745 32.600 -0.037 0.000 1.387 132 M HN 0.323 nan 8.290 nan 0.000 0.420 133 L N 0.029 121.294 121.223 0.068 0.000 1.988 133 L HA -0.174 4.165 4.340 -0.001 0.000 0.207 133 L C 2.018 178.941 176.870 0.088 0.000 1.071 133 L CA 1.748 56.650 54.840 0.102 0.000 0.744 133 L CB -0.388 41.714 42.059 0.071 0.000 0.893 133 L HN 0.573 nan 8.230 nan 0.000 0.433 134 C N -0.395 118.942 119.300 0.062 0.000 2.432 134 C HA -0.096 4.364 4.460 -0.001 0.000 0.280 134 C C 2.535 177.560 174.990 0.058 0.000 1.353 134 C CA 0.219 59.269 59.018 0.053 0.000 1.766 134 C CB -0.882 26.882 27.740 0.040 0.000 1.924 134 C HN 0.600 nan 8.230 nan 0.000 0.509 135 L N 0.993 122.254 121.223 0.063 0.000 2.156 135 L HA -0.055 4.284 4.340 -0.001 0.000 0.208 135 L C 2.436 179.356 176.870 0.084 0.000 1.095 135 L CA 1.998 56.878 54.840 0.067 0.000 0.770 135 L CB -1.030 41.065 42.059 0.060 0.000 0.914 135 L HN 0.240 nan 8.230 nan 0.000 0.439 136 T N -0.837 113.780 114.554 0.105 0.000 2.701 136 T HA -0.144 4.206 4.350 -0.001 0.000 0.263 136 T C 2.021 176.764 174.700 0.071 0.000 1.040 136 T CA 1.693 63.861 62.100 0.113 0.000 1.147 136 T CB -0.406 68.575 68.868 0.189 0.000 0.865 136 T HN 0.641 nan 8.240 nan 0.000 0.426 137 S N 1.463 117.202 115.700 0.065 0.000 2.368 137 S HA -0.027 4.443 4.470 -0.001 0.000 0.225 137 S C 2.427 177.060 174.600 0.055 0.000 1.030 137 S CA 1.284 59.512 58.200 0.047 0.000 0.999 137 S CB -1.238 61.987 63.200 0.041 0.000 0.844 137 S HN 0.517 nan 8.310 nan 0.000 0.459 138 G N 1.212 110.048 108.800 0.060 0.000 2.422 138 G HA2 -0.109 3.851 3.960 -0.001 0.000 0.218 138 G HA3 -0.109 3.851 3.960 -0.001 0.000 0.218 138 G C 1.471 176.425 174.900 0.091 0.000 1.146 138 G CA 1.382 46.519 45.100 0.062 0.000 0.769 138 G HN 0.552 nan 8.290 nan 0.000 0.547 139 T N 1.196 115.815 114.554 0.108 0.000 2.812 139 T HA 0.035 4.385 4.350 -0.001 0.000 0.264 139 T C 2.439 177.266 174.700 0.211 0.000 1.042 139 T CA 0.648 62.848 62.100 0.166 0.000 1.140 139 T CB -0.166 68.776 68.868 0.122 0.000 0.870 139 T HN 0.130 nan 8.240 nan 0.000 0.445 140 L N 1.049 122.347 121.223 0.124 0.000 2.046 140 L HA -0.113 4.227 4.340 -0.001 0.000 0.208 140 L C 2.310 179.265 176.870 0.142 0.000 1.077 140 L CA 1.429 56.335 54.840 0.110 0.000 0.747 140 L CB -0.643 41.444 42.059 0.046 0.000 0.896 140 L HN 0.356 nan 8.230 nan 0.000 0.432 141 N N -0.310 118.453 118.700 0.104 0.000 2.309 141 N HA -0.111 4.629 4.740 -0.001 0.000 0.182 141 N C 1.779 177.328 175.510 0.066 0.000 1.018 141 N CA 0.741 53.835 53.050 0.073 0.000 0.876 141 N CB -0.085 38.429 38.487 0.044 0.000 0.972 141 N HN 0.303 nan 8.380 nan 0.000 0.434 142 A N 0.304 123.183 122.820 0.099 0.000 2.121 142 A HA 0.018 4.337 4.320 -0.001 0.000 0.218 142 A C 0.053 177.480 177.584 -0.261 0.000 1.154 142 A CA 0.846 52.853 52.037 -0.051 0.000 0.679 142 A CB -0.104 18.883 19.000 -0.022 0.000 0.795 142 A HN 0.126 nan 8.150 nan 0.000 0.458 143 F N 0.106 120.059 119.950 0.004 0.000 2.467 143 F HA 0.353 4.880 4.527 0.000 0.000 0.336 143 F C 0.399 176.199 175.800 0.001 0.000 1.123 143 F CA -0.860 57.141 58.000 0.003 0.000 0.964 143 F CB 1.335 40.337 39.000 0.004 0.000 1.136 143 F HN 0.074 nan 8.300 nan 0.000 0.447 144 Q N 2.781 122.643 119.800 0.103 0.000 2.361 144 Q HA 0.066 4.406 4.340 -0.001 0.000 0.276 144 Q C -0.532 175.522 176.000 0.091 0.000 1.022 144 Q CA -0.203 55.642 55.803 0.069 0.000 0.898 144 Q CB 0.716 29.475 28.738 0.035 0.000 1.246 144 Q HN 0.479 nan 8.270 nan 0.000 0.410 145 D N 1.194 121.631 120.400 0.062 0.000 2.382 145 D HA 0.177 4.816 4.640 -0.001 0.000 0.240 145 D C -0.137 176.188 176.300 0.040 0.000 1.146 145 D CA 0.335 54.365 54.000 0.049 0.000 0.897 145 D CB 1.002 41.821 40.800 0.030 0.000 1.197 145 D HN 0.561 nan 8.370 nan 0.000 0.432 146 S N -0.509 115.210 115.700 0.033 0.000 2.556 146 S HA 0.336 4.805 4.470 -0.001 0.000 0.280 146 S C -2.543 172.066 174.600 0.015 0.000 1.141 146 S CA -1.013 57.202 58.200 0.025 0.000 0.883 146 S CB 1.785 65.004 63.200 0.032 0.000 1.103 146 S HN -0.008 nan 8.310 nan 0.000 0.453 147 P HA -0.017 nan 4.420 nan 0.000 0.218 147 P C 1.369 178.670 177.300 0.001 0.000 1.152 147 P CA 1.999 65.101 63.100 0.003 0.000 0.857 147 P CB -0.199 31.503 31.700 0.002 0.000 0.787 148 G N -2.053 106.751 108.800 0.005 0.000 3.042 148 G HA2 0.157 4.116 3.960 -0.001 0.000 0.212 148 G HA3 0.157 4.116 3.960 -0.001 0.000 0.212 148 G C -0.048 174.854 174.900 0.003 0.000 1.166 148 G CA -0.048 45.054 45.100 0.003 0.000 0.767 148 G HN 0.194 nan 8.290 nan 0.000 0.546 149 L N 2.380 123.607 121.223 0.006 0.000 2.294 149 L HA 0.575 4.915 4.340 -0.001 0.000 0.283 149 L C 0.286 177.148 176.870 -0.013 0.000 1.015 149 L CA -1.057 53.783 54.840 0.001 0.000 0.831 149 L CB 1.437 43.510 42.059 0.024 0.000 1.217 149 L HN 0.015 nan 8.230 nan 0.000 0.420 150 S N 4.181 119.865 115.700 -0.027 0.000 2.562 150 S HA 0.611 5.081 4.470 -0.001 0.000 0.275 150 S C -0.396 174.177 174.600 -0.046 0.000 1.281 150 S CA -0.716 57.465 58.200 -0.031 0.000 1.045 150 S CB 0.979 64.162 63.200 -0.029 0.000 0.962 150 S HN 0.632 nan 8.310 nan 0.000 0.503 151 K N 2.147 122.523 120.400 -0.039 0.000 2.413 151 K HA 0.519 4.839 4.320 -0.001 0.000 0.257 151 K C -1.060 175.526 176.600 -0.023 0.000 0.946 151 K CA -0.548 55.707 56.287 -0.053 0.000 0.823 151 K CB 2.096 34.570 32.500 -0.043 0.000 1.109 151 K HN 0.653 nan 8.250 nan 0.000 0.427 152 T N 1.501 116.045 114.554 -0.016 0.000 2.861 152 T HA 0.422 4.772 4.350 -0.001 0.000 0.287 152 T C -0.793 173.922 174.700 0.024 0.000 1.003 152 T CA -0.815 61.307 62.100 0.037 0.000 0.977 152 T CB 1.531 70.447 68.868 0.081 0.000 0.996 152 T HN 0.403 nan 8.240 nan 0.000 0.448 153 V N 0.635 120.571 119.914 0.037 0.000 2.656 153 V HA 0.948 5.068 4.120 -0.001 0.000 0.307 153 V C -0.854 175.355 176.094 0.191 0.000 1.051 153 V CA -0.851 61.494 62.300 0.075 0.000 0.893 153 V CB 1.670 33.488 31.823 -0.009 0.000 0.999 153 V HN 0.631 nan 8.190 nan 0.000 0.426 154 V N 4.269 124.327 119.914 0.239 0.000 2.540 154 V HA 0.512 4.631 4.120 -0.001 0.000 0.302 154 V C -0.151 176.037 176.094 0.158 0.000 1.035 154 V CA -0.520 61.901 62.300 0.202 0.000 0.873 154 V CB 1.723 33.584 31.823 0.065 0.000 0.992 154 V HN 1.080 nan 8.190 nan 0.000 0.428 155 N N 4.858 123.565 118.700 0.012 0.000 2.469 155 N HA 0.307 5.047 4.740 -0.001 0.000 0.253 155 N C -0.908 174.514 175.510 -0.147 0.000 0.970 155 N CA -0.767 52.106 53.050 -0.296 0.000 0.940 155 N CB 0.932 38.973 38.487 -0.742 0.000 1.128 155 N HN 0.496 nan 8.380 nan 0.000 0.503 156 I N 2.546 123.054 120.570 -0.104 0.000 2.421 156 I HA 0.022 4.192 4.170 -0.001 0.000 0.291 156 I C 1.081 177.097 176.117 -0.169 0.000 1.089 156 I CA 0.317 61.553 61.300 -0.107 0.000 1.354 156 I CB 0.214 38.161 38.000 -0.088 0.000 1.413 156 I HN 0.517 nan 8.210 nan 0.000 0.513 157 S N 4.708 120.280 115.700 -0.212 0.000 2.589 157 S HA 0.720 5.190 4.470 -0.001 0.000 0.272 157 S C -0.088 174.411 174.600 -0.168 0.000 1.096 157 S CA -0.279 57.806 58.200 -0.191 0.000 0.985 157 S CB 1.476 64.558 63.200 -0.196 0.000 1.278 157 S HN 0.712 nan 8.310 nan 0.000 0.528 158 S N -0.973 114.692 115.700 -0.058 0.000 2.578 158 S HA 0.326 4.796 4.470 -0.001 0.000 0.272 158 S C -0.132 174.555 174.600 0.145 0.000 1.145 158 S CA -0.434 57.771 58.200 0.009 0.000 0.835 158 S CB 0.794 64.002 63.200 0.012 0.000 1.104 158 S HN 0.703 nan 8.310 nan 0.000 0.458 159 L N 2.815 124.116 121.223 0.130 0.000 2.265 159 L HA 0.098 4.437 4.340 -0.001 0.000 0.215 159 L C 2.126 179.053 176.870 0.095 0.000 1.117 159 L CA 2.139 57.064 54.840 0.142 0.000 0.782 159 L CB -0.889 41.272 42.059 0.171 0.000 0.914 159 L HN 0.822 nan 8.230 nan 0.000 0.441 160 C N -0.451 118.870 119.300 0.035 0.000 2.437 160 C HA 0.011 4.471 4.460 -0.001 0.000 0.283 160 C C 2.909 177.925 174.990 0.044 0.000 1.424 160 C CA 0.439 59.475 59.018 0.029 0.000 1.782 160 C CB -1.939 25.848 27.740 0.078 0.000 1.833 160 C HN 0.712 nan 8.230 nan 0.000 0.532 161 A N 0.414 123.242 122.820 0.012 0.000 2.015 161 A HA -0.007 4.313 4.320 -0.001 0.000 0.219 161 A C 2.001 179.574 177.584 -0.019 0.000 1.163 161 A CA 1.331 53.366 52.037 -0.003 0.000 0.646 161 A CB -0.304 18.718 19.000 0.036 0.000 0.806 161 A HN 0.652 nan 8.150 nan 0.000 0.448 162 L N -2.186 119.013 121.223 -0.040 0.000 2.470 162 L HA 0.185 4.525 4.340 -0.001 0.000 0.219 162 L C 0.629 177.503 176.870 0.008 0.000 1.071 162 L CA 0.184 54.988 54.840 -0.061 0.000 0.850 162 L CB 0.054 42.022 42.059 -0.152 0.000 1.040 162 L HN 0.313 nan 8.230 nan 0.000 0.475 163 Q N 0.822 120.670 119.800 0.080 0.000 2.347 163 Q HA 0.389 4.729 4.340 -0.001 0.000 0.271 163 Q C -2.522 173.597 176.000 0.197 0.000 1.064 163 Q CA -1.936 53.932 55.803 0.109 0.000 0.800 163 Q CB 3.006 31.833 28.738 0.148 0.000 1.304 163 Q HN -0.142 nan 8.270 nan 0.000 0.438 164 P HA 0.145 nan 4.420 nan 0.000 0.279 164 P C -1.468 175.905 177.300 0.121 0.000 1.239 164 P CA -0.111 63.074 63.100 0.141 0.000 0.789 164 P CB 0.641 32.368 31.700 0.045 0.000 0.933 165 Y N 0.842 121.076 120.300 -0.111 0.000 2.350 165 Y HA 0.281 4.831 4.550 -0.000 0.000 0.338 165 Y C 0.998 176.736 175.900 -0.269 0.000 0.961 165 Y CA -0.816 57.074 58.100 -0.350 0.000 1.100 165 Y CB 1.885 39.871 38.460 -0.790 0.000 1.179 165 Y HN 0.199 nan 8.280 nan 0.000 0.454 166 K N 1.653 121.950 120.400 -0.171 0.000 2.484 166 K HA 0.260 4.580 4.320 -0.001 0.000 0.280 166 K C 0.990 177.615 176.600 0.042 0.000 1.013 166 K CA 1.174 57.430 56.287 -0.051 0.000 1.029 166 K CB 0.115 32.570 32.500 -0.075 0.000 0.902 166 K HN 1.039 nan 8.250 nan 0.000 0.481 167 G N 2.697 111.611 108.800 0.189 0.000 2.199 167 G HA2 -0.194 3.765 3.960 -0.001 0.000 0.254 167 G HA3 -0.194 3.765 3.960 -0.001 0.000 0.254 167 G C -0.360 174.842 174.900 0.502 0.000 0.982 167 G CA -0.166 45.122 45.100 0.313 0.000 0.632 167 G HN 0.658 nan 8.290 nan 0.000 0.529 168 W N 1.865 123.233 121.300 0.113 0.000 2.410 168 W HA 0.639 5.299 4.660 -0.000 0.000 0.400 168 W C 1.566 178.161 176.519 0.127 0.000 0.777 168 W CA -1.130 56.277 57.345 0.103 0.000 2.632 168 W CB -0.313 29.236 29.460 0.149 0.000 1.504 168 W HN 0.253 nan 8.180 nan 0.000 0.757 169 G N 0.638 109.618 108.800 0.301 0.000 2.459 169 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.217 169 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.217 169 G C 1.463 176.462 174.900 0.165 0.000 1.183 169 G CA 0.935 46.195 45.100 0.267 0.000 0.776 169 G HN 0.242 nan 8.290 nan 0.000 0.552 170 L N -1.117 120.066 121.223 -0.066 0.000 2.017 170 L HA -0.109 4.231 4.340 -0.001 0.000 0.208 170 L C 2.620 179.417 176.870 -0.122 0.000 1.073 170 L CA 1.522 56.147 54.840 -0.357 0.000 0.745 170 L CB -0.565 40.818 42.059 -1.126 0.000 0.894 170 L HN 0.296 nan 8.230 nan 0.000 0.432 171 Y N 0.145 120.356 120.300 -0.147 0.000 2.114 171 Y HA -0.301 4.249 4.550 -0.001 0.000 0.284 171 Y C 2.747 178.762 175.900 0.192 0.000 1.143 171 Y CA 1.608 59.766 58.100 0.097 0.000 1.135 171 Y CB -0.574 37.903 38.460 0.028 0.000 0.980 171 Y HN 0.158 nan 8.280 nan 0.000 0.499 172 C N 0.204 119.665 119.300 0.268 0.000 2.413 172 C HA -0.169 4.291 4.460 -0.001 0.000 0.276 172 C C 3.065 178.127 174.990 0.120 0.000 1.236 172 C CA 1.292 60.409 59.018 0.165 0.000 1.735 172 C CB -1.786 26.106 27.740 0.253 0.000 2.031 172 C HN 0.732 nan 8.230 nan 0.000 0.474 173 A N 0.747 123.688 122.820 0.203 0.000 1.908 173 A HA 0.021 4.341 4.320 -0.001 0.000 0.218 173 A C 2.404 180.112 177.584 0.206 0.000 1.181 173 A CA 2.208 54.372 52.037 0.212 0.000 0.627 173 A CB -1.293 17.907 19.000 0.333 0.000 0.818 173 A HN 0.572 nan 8.150 nan 0.000 0.445 174 G N -0.358 108.649 108.800 0.344 0.000 2.418 174 G HA2 -0.211 3.748 3.960 -0.001 0.000 0.217 174 G HA3 -0.211 3.748 3.960 -0.001 0.000 0.217 174 G C 1.621 176.559 174.900 0.063 0.000 1.158 174 G CA 1.099 46.394 45.100 0.325 0.000 0.771 174 G HN 0.394 nan 8.290 nan 0.000 0.545 175 K N 0.989 121.347 120.400 -0.069 0.000 2.057 175 K HA 0.094 4.414 4.320 -0.001 0.000 0.206 175 K C 2.874 179.446 176.600 -0.047 0.000 1.050 175 K CA 1.133 57.338 56.287 -0.136 0.000 0.935 175 K CB -0.855 31.485 32.500 -0.266 0.000 0.715 175 K HN 0.260 nan 8.250 nan 0.000 0.439 176 A N 1.475 124.289 122.820 -0.010 0.000 1.902 176 A HA -0.110 4.209 4.320 -0.001 0.000 0.217 176 A C 2.421 180.005 177.584 -0.001 0.000 1.181 176 A CA 2.203 54.242 52.037 0.004 0.000 0.623 176 A CB -0.639 18.372 19.000 0.019 0.000 0.818 176 A HN 0.296 nan 8.150 nan 0.000 0.443 177 A N -0.278 122.537 122.820 -0.008 0.000 1.902 177 A HA -0.147 4.172 4.320 -0.001 0.000 0.217 177 A C 2.233 179.806 177.584 -0.018 0.000 1.181 177 A CA 1.560 53.581 52.037 -0.026 0.000 0.623 177 A CB -0.448 18.516 19.000 -0.060 0.000 0.818 177 A HN 0.551 nan 8.150 nan 0.000 0.443 178 R N -0.325 120.152 120.500 -0.039 0.000 2.083 178 R HA -0.140 4.200 4.340 -0.001 0.000 0.237 178 R C 1.754 178.009 176.300 -0.074 0.000 1.137 178 R CA 1.668 57.709 56.100 -0.097 0.000 0.951 178 R CB -0.464 29.735 30.300 -0.167 0.000 0.851 178 R HN 0.453 nan 8.270 nan 0.000 0.434 179 D N 0.145 120.532 120.400 -0.023 0.000 2.123 179 D HA -0.179 4.461 4.640 -0.001 0.000 0.196 179 D C 1.705 178.063 176.300 0.097 0.000 0.992 179 D CA 1.203 55.236 54.000 0.056 0.000 0.833 179 D CB -0.074 40.782 40.800 0.093 0.000 0.954 179 D HN 0.038 nan 8.370 nan 0.000 0.455 180 M N -0.137 119.501 119.600 0.063 0.000 2.132 180 M HA -0.006 4.474 4.480 -0.001 0.000 0.263 180 M C 1.703 178.059 176.300 0.092 0.000 1.065 180 M CA 1.211 56.550 55.300 0.064 0.000 1.122 180 M CB -0.326 32.292 32.600 0.030 0.000 1.365 180 M HN -0.011 nan 8.290 nan 0.000 0.411 181 L N -1.226 120.059 121.223 0.103 0.000 2.042 181 L HA -0.261 4.079 4.340 -0.001 0.000 0.210 181 L C 2.235 179.265 176.870 0.266 0.000 1.076 181 L CA 1.296 56.229 54.840 0.153 0.000 0.749 181 L CB -0.884 41.270 42.059 0.158 0.000 0.893 181 L HN 0.277 nan 8.230 nan 0.000 0.432 182 Y N 0.074 120.388 120.300 0.022 0.000 2.314 182 Y HA -0.176 4.374 4.550 -0.001 0.000 0.293 182 Y C 2.733 178.656 175.900 0.038 0.000 1.129 182 Y CA 0.665 58.783 58.100 0.030 0.000 1.201 182 Y CB -0.488 37.989 38.460 0.030 0.000 0.999 182 Y HN 0.254 nan 8.280 nan 0.000 0.541 183 Q N -0.858 119.044 119.800 0.169 0.000 2.119 183 Q HA -0.141 4.198 4.340 -0.001 0.000 0.201 183 Q C 2.348 178.384 176.000 0.060 0.000 0.972 183 Q CA 1.703 57.566 55.803 0.100 0.000 0.847 183 Q CB -0.261 28.529 28.738 0.086 0.000 0.903 183 Q HN 0.309 nan 8.270 nan 0.000 0.433 184 V N 1.102 121.052 119.914 0.060 0.000 2.307 184 V HA -0.245 3.874 4.120 -0.001 0.000 0.245 184 V C 2.229 178.330 176.094 0.012 0.000 1.045 184 V CA 1.397 63.717 62.300 0.034 0.000 1.024 184 V CB -0.544 31.301 31.823 0.036 0.000 0.651 184 V HN 0.307 nan 8.190 nan 0.000 0.449 185 L N 1.156 122.377 121.223 -0.004 0.000 2.012 185 L HA -0.123 4.217 4.340 -0.001 0.000 0.210 185 L C 2.451 179.285 176.870 -0.060 0.000 1.073 185 L CA 2.500 57.305 54.840 -0.059 0.000 0.748 185 L CB -1.046 40.916 42.059 -0.162 0.000 0.891 185 L HN 0.219 nan 8.230 nan 0.000 0.431 186 A N -0.429 122.360 122.820 -0.052 0.000 1.908 186 A HA -0.140 4.180 4.320 -0.001 0.000 0.218 186 A C 2.450 180.031 177.584 -0.006 0.000 1.181 186 A CA 2.058 54.080 52.037 -0.024 0.000 0.627 186 A CB -1.232 17.778 19.000 0.017 0.000 0.818 186 A HN 0.624 nan 8.150 nan 0.000 0.445 187 A N -0.444 122.378 122.820 0.004 0.000 1.930 187 A HA -0.121 4.198 4.320 -0.001 0.000 0.217 187 A C 1.918 179.502 177.584 -0.001 0.000 1.175 187 A CA 1.527 53.568 52.037 0.006 0.000 0.627 187 A CB -0.425 18.582 19.000 0.013 0.000 0.815 187 A HN 0.639 nan 8.150 nan 0.000 0.443 188 E N -0.336 119.860 120.200 -0.005 0.000 2.152 188 E HA -0.060 4.290 4.350 -0.001 0.000 0.192 188 E C -0.148 176.446 176.600 -0.011 0.000 0.983 188 E CA 0.690 57.086 56.400 -0.007 0.000 0.818 188 E CB 0.123 29.818 29.700 -0.007 0.000 0.758 188 E HN 0.412 nan 8.360 nan 0.000 0.467 189 E N 0.523 120.712 120.200 -0.018 0.000 3.037 189 E HA 0.102 4.452 4.350 -0.001 0.000 0.220 189 E C -2.035 174.552 176.600 -0.021 0.000 1.142 189 E CA -1.679 54.709 56.400 -0.020 0.000 0.888 189 E CB 1.111 30.794 29.700 -0.029 0.000 1.329 189 E HN 0.119 nan 8.360 nan 0.000 0.409 190 P HA -0.134 nan 4.420 nan 0.000 0.228 190 P C 1.078 178.365 177.300 -0.021 0.000 1.151 190 P CA 0.912 64.002 63.100 -0.016 0.000 0.770 190 P CB 0.307 31.999 31.700 -0.013 0.000 0.786 191 S N -1.881 113.807 115.700 -0.019 0.000 2.558 191 S HA 0.096 4.565 4.470 -0.001 0.000 0.217 191 S C 0.773 175.359 174.600 -0.023 0.000 0.975 191 S CA -0.260 57.928 58.200 -0.021 0.000 0.912 191 S CB -0.656 62.536 63.200 -0.014 0.000 0.776 191 S HN -0.111 nan 8.310 nan 0.000 0.526 192 V N 3.276 123.175 119.914 -0.025 0.000 2.427 192 V HA 0.453 4.573 4.120 -0.001 0.000 0.286 192 V C 0.008 176.094 176.094 -0.013 0.000 1.034 192 V CA -0.872 61.413 62.300 -0.026 0.000 0.893 192 V CB 1.267 33.063 31.823 -0.045 0.000 0.982 192 V HN 0.315 nan 8.190 nan 0.000 0.452 193 R N 3.583 124.092 120.500 0.016 0.000 2.202 193 R HA 0.495 4.835 4.340 -0.001 0.000 0.334 193 R C -0.926 175.473 176.300 0.165 0.000 1.036 193 R CA -0.293 55.863 56.100 0.094 0.000 0.878 193 R CB 1.207 31.569 30.300 0.103 0.000 1.067 193 R HN 0.472 nan 8.270 nan 0.000 0.457 194 V N 5.081 125.114 119.914 0.198 0.000 2.495 194 V HA 0.455 4.574 4.120 -0.001 0.000 0.298 194 V C -0.512 175.705 176.094 0.204 0.000 1.031 194 V CA -0.943 61.409 62.300 0.087 0.000 0.871 194 V CB 1.816 33.594 31.823 -0.075 0.000 0.988 194 V HN 0.491 nan 8.190 nan 0.000 0.432 195 L N 4.156 125.440 121.223 0.100 0.000 2.436 195 L HA 0.705 5.045 4.340 -0.001 0.000 0.268 195 L C -0.328 176.578 176.870 0.061 0.000 0.974 195 L CA 0.230 55.014 54.840 -0.093 0.000 0.826 195 L CB 2.554 44.224 42.059 -0.649 0.000 1.291 195 L HN 0.577 nan 8.230 nan 0.000 0.406 196 S N 4.159 119.877 115.700 0.029 0.000 2.438 196 S HA 0.470 4.940 4.470 -0.001 0.000 0.316 196 S C -1.414 173.096 174.600 -0.151 0.000 1.084 196 S CA -0.184 57.992 58.200 -0.039 0.000 1.107 196 S CB 0.408 63.604 63.200 -0.007 0.000 0.981 196 S HN 0.489 nan 8.310 nan 0.000 0.466 197 Y N 3.047 123.183 120.300 -0.275 0.000 2.328 197 Y HA 0.621 5.170 4.550 -0.001 0.000 0.337 197 Y C -0.374 175.335 175.900 -0.319 0.000 0.966 197 Y CA -1.148 56.778 58.100 -0.290 0.000 1.136 197 Y CB 0.752 39.095 38.460 -0.195 0.000 1.170 197 Y HN 0.650 nan 8.280 nan 0.000 0.470 198 A N 9.063 131.323 122.820 -0.933 0.000 2.252 198 A HA 0.444 4.764 4.320 -0.001 0.000 0.309 198 A C -2.146 174.821 177.584 -1.028 0.000 1.285 198 A CA -1.653 49.960 52.037 -0.707 0.000 0.900 198 A CB 0.278 19.072 19.000 -0.343 0.000 1.157 198 A HN 0.686 nan 8.150 nan 0.000 0.536 199 P HA 0.135 nan 4.420 nan 0.000 0.245 199 P C 0.774 177.821 177.300 -0.420 0.000 1.212 199 P CA 1.307 63.993 63.100 -0.690 0.000 0.774 199 P CB -0.031 31.231 31.700 -0.730 0.000 0.999 200 G N 1.326 109.954 108.800 -0.287 0.000 2.712 200 G HA2 -0.111 3.849 3.960 -0.001 0.000 0.683 200 G HA3 -0.111 3.849 3.960 -0.001 0.000 0.683 200 G C -2.982 171.843 174.900 -0.126 0.000 1.320 200 G CA -0.727 44.249 45.100 -0.207 0.000 0.847 200 G HN 0.049 nan 8.290 nan 0.000 0.553 201 P HA 0.390 nan 4.420 nan 0.000 0.273 201 P C 0.375 177.652 177.300 -0.039 0.000 1.428 201 P CA -0.171 62.945 63.100 0.027 0.000 0.995 201 P CB 0.175 31.945 31.700 0.116 0.000 1.286 202 L N 2.596 123.781 121.223 -0.062 0.000 2.417 202 L HA 0.218 4.557 4.340 -0.001 0.000 0.268 202 L C 1.119 177.977 176.870 -0.021 0.000 1.158 202 L CA -0.184 54.622 54.840 -0.057 0.000 0.819 202 L CB 0.239 42.281 42.059 -0.029 0.000 1.112 202 L HN 0.243 nan 8.230 nan 0.000 0.458 203 D N 2.882 123.273 120.400 -0.016 0.000 2.517 203 D HA 0.142 4.782 4.640 -0.001 0.000 0.220 203 D C -0.548 175.752 176.300 -0.001 0.000 1.158 203 D CA -0.065 53.933 54.000 -0.003 0.000 0.992 203 D CB -0.144 40.656 40.800 -0.001 0.000 1.058 203 D HN 0.649 nan 8.370 nan 0.000 0.516 204 N N 0.598 119.296 118.700 -0.004 0.000 3.418 204 N HA 0.130 4.870 4.740 -0.001 0.000 0.316 204 N C 0.586 176.085 175.510 -0.017 0.000 1.601 204 N CA -0.545 52.502 53.050 -0.005 0.000 0.805 204 N CB 0.277 38.769 38.487 0.008 0.000 1.873 204 N HN -0.084 nan 8.380 nan 0.000 0.615 205 D N -0.267 120.120 120.400 -0.021 0.000 2.144 205 D HA -0.184 4.456 4.640 -0.001 0.000 0.199 205 D C 1.508 177.772 176.300 -0.060 0.000 0.984 205 D CA 1.261 55.240 54.000 -0.035 0.000 0.834 205 D CB -0.272 40.509 40.800 -0.031 0.000 0.955 205 D HN 0.581 nan 8.370 nan 0.000 0.465 206 M N -0.349 119.208 119.600 -0.072 0.000 2.175 206 M HA -0.193 4.287 4.480 -0.001 0.000 0.264 206 M C 2.298 178.510 176.300 -0.146 0.000 1.063 206 M CA 1.494 56.717 55.300 -0.129 0.000 1.119 206 M CB 0.019 32.536 32.600 -0.138 0.000 1.377 206 M HN -0.046 nan 8.290 nan 0.000 0.415 207 Q N 0.602 120.350 119.800 -0.087 0.000 2.084 207 Q HA -0.258 4.082 4.340 -0.001 0.000 0.202 207 Q C 1.936 177.916 176.000 -0.034 0.000 0.978 207 Q CA 2.364 58.137 55.803 -0.050 0.000 0.844 207 Q CB -0.437 28.293 28.738 -0.013 0.000 0.898 207 Q HN 0.690 nan 8.270 nan 0.000 0.426 208 Q N -0.682 119.097 119.800 -0.034 0.000 2.084 208 Q HA -0.186 4.153 4.340 -0.001 0.000 0.202 208 Q C 2.005 177.983 176.000 -0.038 0.000 0.978 208 Q CA 1.541 57.330 55.803 -0.023 0.000 0.844 208 Q CB -0.257 28.468 28.738 -0.021 0.000 0.898 208 Q HN 0.473 nan 8.270 nan 0.000 0.426 209 L N 0.767 121.946 121.223 -0.073 0.000 2.012 209 L HA -0.150 4.189 4.340 -0.001 0.000 0.210 209 L C 2.238 179.043 176.870 -0.110 0.000 1.073 209 L CA 2.362 57.144 54.840 -0.098 0.000 0.748 209 L CB -0.873 41.104 42.059 -0.137 0.000 0.891 209 L HN 0.274 nan 8.230 nan 0.000 0.431 210 A N -0.447 122.284 122.820 -0.149 0.000 1.873 210 A HA -0.240 4.080 4.320 -0.001 0.000 0.215 210 A C 2.545 180.182 177.584 0.087 0.000 1.186 210 A CA 1.725 53.698 52.037 -0.108 0.000 0.616 210 A CB -0.687 18.215 19.000 -0.163 0.000 0.823 210 A HN 0.522 nan 8.150 nan 0.000 0.442 211 R N -0.145 120.398 120.500 0.071 0.000 2.096 211 R HA -0.146 4.193 4.340 -0.001 0.000 0.235 211 R C 1.744 178.081 176.300 0.061 0.000 1.127 211 R CA 1.857 58.009 56.100 0.087 0.000 0.968 211 R CB -0.175 30.160 30.300 0.058 0.000 0.861 211 R HN 0.683 nan 8.270 nan 0.000 0.440 212 E N -1.295 118.923 120.200 0.031 0.000 2.276 212 E HA -0.038 4.311 4.350 -0.001 0.000 0.193 212 E C 1.346 177.958 176.600 0.021 0.000 0.983 212 E CA 1.319 57.732 56.400 0.020 0.000 0.861 212 E CB 0.634 30.335 29.700 0.003 0.000 0.817 212 E HN 0.470 nan 8.360 nan 0.000 0.485 213 T N -2.208 112.357 114.554 0.017 0.000 3.010 213 T HA 0.163 4.513 4.350 -0.001 0.000 0.257 213 T C 0.905 175.636 174.700 0.052 0.000 1.020 213 T CA -0.397 61.712 62.100 0.014 0.000 0.938 213 T CB 0.368 69.222 68.868 -0.024 0.000 1.049 213 T HN -0.216 nan 8.240 nan 0.000 0.522 214 S N 2.164 117.933 115.700 0.115 0.000 2.546 214 S HA 0.155 4.624 4.470 -0.001 0.000 0.290 214 S C 1.271 175.953 174.600 0.137 0.000 1.290 214 S CA -0.353 57.977 58.200 0.216 0.000 1.069 214 S CB 1.235 64.656 63.200 0.367 0.000 0.846 214 S HN 0.505 nan 8.310 nan 0.000 0.495 215 K N 2.263 122.741 120.400 0.130 0.000 2.097 215 K HA -0.127 4.193 4.320 -0.001 0.000 0.205 215 K C 0.345 176.984 176.600 0.065 0.000 1.050 215 K CA 1.090 57.426 56.287 0.082 0.000 0.938 215 K CB -0.009 32.539 32.500 0.080 0.000 0.718 215 K HN 0.658 nan 8.250 nan 0.000 0.442 216 D N 0.700 121.141 120.400 0.068 0.000 2.371 216 D HA 0.014 4.654 4.640 -0.001 0.000 0.256 216 D C -1.541 174.773 176.300 0.024 0.000 1.193 216 D CA -1.805 52.212 54.000 0.029 0.000 0.881 216 D CB 1.411 42.209 40.800 -0.004 0.000 1.143 216 D HN 0.041 nan 8.370 nan 0.000 0.473 217 P HA -0.154 nan 4.420 nan 0.000 0.217 217 P C 0.723 178.023 177.300 -0.000 0.000 1.150 217 P CA 1.108 64.214 63.100 0.010 0.000 0.832 217 P CB 0.317 32.020 31.700 0.005 0.000 0.787 218 E N -0.692 119.497 120.200 -0.018 0.000 2.107 218 E HA -0.121 4.228 4.350 -0.001 0.000 0.191 218 E C 2.027 178.604 176.600 -0.039 0.000 0.982 218 E CA 0.439 56.819 56.400 -0.032 0.000 0.809 218 E CB -0.491 29.179 29.700 -0.050 0.000 0.756 218 E HN 0.082 nan 8.360 nan 0.000 0.459 219 L N 1.437 122.632 121.223 -0.047 0.000 2.005 219 L HA -0.144 4.196 4.340 -0.001 0.000 0.207 219 L C 2.101 178.988 176.870 0.027 0.000 1.072 219 L CA 1.720 56.530 54.840 -0.050 0.000 0.744 219 L CB -0.299 41.711 42.059 -0.082 0.000 0.895 219 L HN -0.081 nan 8.230 nan 0.000 0.433 220 R N -0.936 119.596 120.500 0.053 0.000 2.103 220 R HA -0.187 4.153 4.340 -0.001 0.000 0.242 220 R C 2.503 178.831 176.300 0.045 0.000 1.142 220 R CA 1.572 57.714 56.100 0.069 0.000 0.960 220 R CB -0.757 29.579 30.300 0.059 0.000 0.858 220 R HN 0.510 nan 8.270 nan 0.000 0.439 221 S N 0.702 116.416 115.700 0.023 0.000 2.368 221 S HA -0.151 4.318 4.470 -0.001 0.000 0.225 221 S C 1.752 176.362 174.600 0.016 0.000 1.030 221 S CA 1.359 59.568 58.200 0.015 0.000 0.999 221 S CB 0.057 63.258 63.200 0.002 0.000 0.844 221 S HN 0.235 nan 8.310 nan 0.000 0.459 222 K N 0.455 120.861 120.400 0.009 0.000 2.057 222 K HA 0.009 4.329 4.320 -0.001 0.000 0.207 222 K C 2.099 178.724 176.600 0.041 0.000 1.049 222 K CA 1.484 57.778 56.287 0.011 0.000 0.931 222 K CB -0.310 32.183 32.500 -0.012 0.000 0.714 222 K HN 0.386 nan 8.250 nan 0.000 0.440 223 L N 0.797 122.059 121.223 0.065 0.000 2.056 223 L HA -0.214 4.125 4.340 -0.001 0.000 0.207 223 L C 2.465 179.373 176.870 0.064 0.000 1.078 223 L CA 1.302 56.196 54.840 0.089 0.000 0.749 223 L CB -0.468 41.670 42.059 0.131 0.000 0.901 223 L HN 0.249 nan 8.230 nan 0.000 0.433 224 Q N 0.147 119.977 119.800 0.050 0.000 2.096 224 Q HA -0.273 4.067 4.340 -0.001 0.000 0.204 224 Q C 2.237 178.256 176.000 0.032 0.000 0.982 224 Q CA 1.809 57.634 55.803 0.037 0.000 0.850 224 Q CB -0.126 28.629 28.738 0.029 0.000 0.901 224 Q HN 0.351 nan 8.270 nan 0.000 0.422 225 K N 0.782 121.199 120.400 0.029 0.000 2.097 225 K HA -0.133 4.187 4.320 -0.001 0.000 0.205 225 K C 1.966 178.584 176.600 0.031 0.000 1.050 225 K CA 0.788 57.090 56.287 0.024 0.000 0.938 225 K CB -0.038 32.472 32.500 0.017 0.000 0.718 225 K HN 0.145 nan 8.250 nan 0.000 0.442 226 L N 1.027 122.274 121.223 0.041 0.000 2.012 226 L HA -0.243 4.097 4.340 -0.001 0.000 0.210 226 L C 2.707 179.605 176.870 0.048 0.000 1.073 226 L CA 1.747 56.618 54.840 0.052 0.000 0.748 226 L CB -0.461 41.639 42.059 0.069 0.000 0.891 226 L HN 0.286 nan 8.230 nan 0.000 0.431 227 K N 0.212 120.638 120.400 0.043 0.000 2.002 227 K HA -0.190 4.130 4.320 -0.001 0.000 0.209 227 K C 2.335 178.952 176.600 0.030 0.000 1.048 227 K CA 1.837 58.145 56.287 0.035 0.000 0.930 227 K CB -0.097 32.422 32.500 0.032 0.000 0.714 227 K HN 0.324 nan 8.250 nan 0.000 0.438 228 S N 0.444 116.160 115.700 0.027 0.000 2.399 228 S HA -0.133 4.337 4.470 -0.001 0.000 0.231 228 S C 1.201 175.816 174.600 0.024 0.000 1.022 228 S CA 1.490 59.704 58.200 0.022 0.000 0.983 228 S CB -0.318 62.893 63.200 0.019 0.000 0.803 228 S HN 0.317 nan 8.310 nan 0.000 0.480 229 D N 1.509 121.925 120.400 0.027 0.000 2.349 229 D HA 0.260 4.900 4.640 -0.001 0.000 0.224 229 D C 1.410 177.731 176.300 0.035 0.000 1.029 229 D CA 0.776 54.793 54.000 0.029 0.000 0.879 229 D CB -0.434 40.383 40.800 0.029 0.000 0.906 229 D HN 0.611 nan 8.370 nan 0.000 0.528 230 G N 0.601 109.423 108.800 0.037 0.000 2.225 230 G HA2 -0.302 3.657 3.960 -0.001 0.000 0.267 230 G HA3 -0.302 3.657 3.960 -0.001 0.000 0.267 230 G C 1.001 175.935 174.900 0.057 0.000 1.024 230 G CA 0.492 45.616 45.100 0.041 0.000 0.784 230 G HN 0.487 nan 8.290 nan 0.000 0.507 231 A N -0.762 122.096 122.820 0.064 0.000 2.275 231 A HA 0.652 4.972 4.320 -0.001 0.000 0.212 231 A C 1.357 179.005 177.584 0.106 0.000 1.201 231 A CA 0.213 52.306 52.037 0.093 0.000 0.843 231 A CB 0.133 19.183 19.000 0.084 0.000 0.873 231 A HN 0.601 nan 8.150 nan 0.000 0.492 232 L N 0.280 121.545 121.223 0.070 0.000 2.473 232 L HA 0.189 4.529 4.340 -0.001 0.000 0.268 232 L C -0.217 176.663 176.870 0.016 0.000 1.215 232 L CA -0.353 54.516 54.840 0.047 0.000 0.823 232 L CB 1.003 43.079 42.059 0.028 0.000 1.099 232 L HN -0.009 nan 8.230 nan 0.000 0.483 233 V N 0.894 120.773 119.914 -0.059 0.000 2.427 233 V HA 0.087 4.207 4.120 -0.001 0.000 0.286 233 V C -0.101 175.919 176.094 -0.124 0.000 1.034 233 V CA -0.653 61.544 62.300 -0.172 0.000 0.893 233 V CB 1.563 33.075 31.823 -0.519 0.000 0.982 233 V HN 0.720 nan 8.190 nan 0.000 0.452 234 D N 2.854 123.206 120.400 -0.079 0.000 2.424 234 D HA 0.039 4.679 4.640 -0.001 0.000 0.244 234 D C 1.079 177.358 176.300 -0.035 0.000 1.134 234 D CA -0.016 53.963 54.000 -0.036 0.000 0.881 234 D CB 1.137 41.931 40.800 -0.009 0.000 1.191 234 D HN 0.574 nan 8.370 nan 0.000 0.445 235 C N 3.114 122.417 119.300 0.004 0.000 2.403 235 C HA -0.051 4.409 4.460 -0.001 0.000 0.277 235 C C 2.580 177.576 174.990 0.011 0.000 1.248 235 C CA 1.047 60.104 59.018 0.065 0.000 1.762 235 C CB -1.323 26.449 27.740 0.055 0.000 2.014 235 C HN 0.884 nan 8.230 nan 0.000 0.486 236 G N 0.001 108.785 108.800 -0.026 0.000 2.418 236 G HA2 -0.190 3.770 3.960 -0.001 0.000 0.217 236 G HA3 -0.190 3.770 3.960 -0.001 0.000 0.217 236 G C 1.657 176.560 174.900 0.005 0.000 1.158 236 G CA 1.610 46.685 45.100 -0.042 0.000 0.771 236 G HN 0.513 nan 8.290 nan 0.000 0.545 237 T N 0.595 115.167 114.554 0.031 0.000 2.708 237 T HA -0.148 4.201 4.350 -0.001 0.000 0.266 237 T C 2.652 177.465 174.700 0.189 0.000 1.037 237 T CA 1.680 63.837 62.100 0.096 0.000 1.146 237 T CB -0.332 68.586 68.868 0.083 0.000 0.865 237 T HN 0.330 nan 8.240 nan 0.000 0.435 238 S N 0.752 116.514 115.700 0.103 0.000 2.383 238 S HA -0.004 4.466 4.470 -0.001 0.000 0.227 238 S C 2.398 177.268 174.600 0.450 0.000 1.026 238 S CA 1.165 59.532 58.200 0.279 0.000 0.981 238 S CB -0.517 62.748 63.200 0.109 0.000 0.818 238 S HN 0.502 nan 8.310 nan 0.000 0.472 239 A N 1.000 123.960 122.820 0.232 0.000 1.940 239 A HA -0.185 4.135 4.320 -0.001 0.000 0.219 239 A C 2.151 179.726 177.584 -0.016 0.000 1.176 239 A CA 1.879 53.869 52.037 -0.078 0.000 0.631 239 A CB -0.926 17.842 19.000 -0.386 0.000 0.814 239 A HN 0.742 nan 8.150 nan 0.000 0.446 240 Q N -0.705 119.115 119.800 0.033 0.000 2.119 240 Q HA -0.235 4.104 4.340 -0.001 0.000 0.201 240 Q C 2.030 178.057 176.000 0.045 0.000 0.972 240 Q CA 1.904 57.724 55.803 0.028 0.000 0.847 240 Q CB -0.087 28.680 28.738 0.048 0.000 0.903 240 Q HN 0.475 nan 8.270 nan 0.000 0.433 241 K N 0.495 120.973 120.400 0.129 0.000 2.025 241 K HA -0.158 4.162 4.320 -0.001 0.000 0.207 241 K C 1.922 178.476 176.600 -0.077 0.000 1.049 241 K CA 1.138 57.485 56.287 0.100 0.000 0.933 241 K CB -0.606 32.079 32.500 0.307 0.000 0.714 241 K HN 0.274 nan 8.250 nan 0.000 0.438 242 L N 0.688 121.762 121.223 -0.247 0.000 2.012 242 L HA -0.073 4.267 4.340 -0.001 0.000 0.210 242 L C 1.886 178.610 176.870 -0.243 0.000 1.073 242 L CA 1.702 56.209 54.840 -0.555 0.000 0.748 242 L CB -0.543 41.145 42.059 -0.618 0.000 0.891 242 L HN 0.267 nan 8.230 nan 0.000 0.431 243 L N -0.586 120.558 121.223 -0.131 0.000 2.131 243 L HA -0.115 4.225 4.340 -0.001 0.000 0.210 243 L C 2.529 179.374 176.870 -0.043 0.000 1.092 243 L CA 1.117 55.912 54.840 -0.075 0.000 0.759 243 L CB -1.382 40.642 42.059 -0.059 0.000 0.903 243 L HN 0.488 nan 8.230 nan 0.000 0.435 244 G N 0.221 108.999 108.800 -0.037 0.000 2.421 244 G HA2 -0.210 3.750 3.960 -0.001 0.000 0.216 244 G HA3 -0.210 3.750 3.960 -0.001 0.000 0.216 244 G C 1.620 176.526 174.900 0.009 0.000 1.171 244 G CA 0.525 45.619 45.100 -0.009 0.000 0.775 244 G HN 0.223 nan 8.290 nan 0.000 0.543 245 L N -0.056 121.160 121.223 -0.012 0.000 2.042 245 L HA -0.044 4.296 4.340 -0.001 0.000 0.210 245 L C 2.921 179.883 176.870 0.154 0.000 1.076 245 L CA 0.667 55.539 54.840 0.054 0.000 0.749 245 L CB -0.401 41.626 42.059 -0.054 0.000 0.893 245 L HN 0.193 nan 8.230 nan 0.000 0.432 246 L N -0.989 120.277 121.223 0.071 0.000 2.093 246 L HA -0.207 4.133 4.340 -0.001 0.000 0.208 246 L C 2.668 179.600 176.870 0.104 0.000 1.085 246 L CA 1.194 56.115 54.840 0.135 0.000 0.755 246 L CB -0.470 41.612 42.059 0.039 0.000 0.904 246 L HN 0.341 nan 8.230 nan 0.000 0.435 247 Q N 0.096 119.927 119.800 0.051 0.000 2.046 247 Q HA -0.184 4.155 4.340 -0.001 0.000 0.200 247 Q C 2.230 178.249 176.000 0.033 0.000 0.975 247 Q CA 1.329 57.151 55.803 0.030 0.000 0.836 247 Q CB 0.014 28.760 28.738 0.013 0.000 0.896 247 Q HN 0.444 nan 8.270 nan 0.000 0.428 248 K N 0.524 120.952 120.400 0.046 0.000 2.097 248 K HA -0.147 4.173 4.320 -0.001 0.000 0.205 248 K C 0.395 177.004 176.600 0.015 0.000 1.050 248 K CA 0.997 57.304 56.287 0.033 0.000 0.938 248 K CB -0.015 32.512 32.500 0.045 0.000 0.718 248 K HN 0.078 nan 8.250 nan 0.000 0.442 249 D N 0.313 120.742 120.400 0.049 0.000 2.723 249 D HA -0.124 4.515 4.640 -0.001 0.000 0.236 249 D C 0.102 176.255 176.300 -0.245 0.000 1.138 249 D CA 1.290 55.231 54.000 -0.099 0.000 0.676 249 D CB -1.071 39.673 40.800 -0.094 0.000 1.069 249 D HN 0.462 nan 8.370 nan 0.000 0.430 250 T N -2.661 111.805 114.554 -0.147 0.000 3.040 250 T HA 0.274 4.624 4.350 -0.001 0.000 0.266 250 T C 0.970 175.598 174.700 -0.120 0.000 1.005 250 T CA -0.323 61.694 62.100 -0.139 0.000 0.906 250 T CB -0.508 68.340 68.868 -0.033 0.000 1.082 250 T HN 0.276 nan 8.240 nan 0.000 0.531 251 F N 2.009 121.968 119.950 0.015 0.000 2.490 251 F HA 0.647 5.174 4.527 -0.001 0.000 0.336 251 F C 0.457 176.272 175.800 0.026 0.000 1.178 251 F CA -1.650 56.367 58.000 0.027 0.000 1.301 251 F CB 0.287 39.309 39.000 0.037 0.000 1.175 251 F HN -0.061 nan 8.300 nan 0.000 0.593 252 Q N 2.038 121.978 119.800 0.233 0.000 2.296 252 Q HA 0.200 4.539 4.340 -0.001 0.000 0.262 252 Q C -0.211 175.955 176.000 0.277 0.000 0.981 252 Q CA -0.055 55.837 55.803 0.149 0.000 0.905 252 Q CB 1.073 29.884 28.738 0.122 0.000 1.186 252 Q HN 0.840 nan 8.270 nan 0.000 0.399 253 S N 3.268 119.066 115.700 0.164 0.000 2.525 253 S HA 0.411 4.881 4.470 -0.001 0.000 0.285 253 S C 0.930 175.627 174.600 0.162 0.000 1.283 253 S CA 1.012 59.334 58.200 0.204 0.000 1.072 253 S CB -0.426 62.823 63.200 0.082 0.000 0.867 253 S HN 1.200 nan 8.310 nan 0.000 0.492 254 G N 2.875 111.781 108.800 0.178 0.000 2.195 254 G HA2 -0.155 3.805 3.960 -0.001 0.000 0.246 254 G HA3 -0.155 3.805 3.960 -0.001 0.000 0.246 254 G C 0.292 175.291 174.900 0.165 0.000 0.984 254 G CA 0.085 45.274 45.100 0.148 0.000 0.633 254 G HN 1.331 nan 8.290 nan 0.000 0.525 255 A N -0.221 122.707 122.820 0.180 0.000 2.366 255 A HA 0.628 4.948 4.320 -0.001 0.000 0.249 255 A C 0.051 177.733 177.584 0.163 0.000 1.084 255 A CA 0.617 52.757 52.037 0.171 0.000 0.794 255 A CB 0.309 19.417 19.000 0.181 0.000 1.034 255 A HN 1.288 nan 8.150 nan 0.000 0.491 256 H N 0.187 119.297 119.070 0.068 0.000 2.519 256 H HA 0.572 5.127 4.556 -0.001 0.000 0.316 256 H C -1.218 174.137 175.328 0.046 0.000 1.065 256 H CA -0.396 55.677 56.048 0.041 0.000 1.264 256 H CB 0.900 30.678 29.762 0.026 0.000 1.413 256 H HN 0.327 nan 8.280 nan 0.000 0.465 257 V N 5.205 125.067 119.914 -0.088 0.000 2.540 257 V HA 0.160 4.280 4.120 -0.001 0.000 0.302 257 V C -0.261 175.773 176.094 -0.101 0.000 1.035 257 V CA -0.842 61.475 62.300 0.028 0.000 0.873 257 V CB 1.719 33.595 31.823 0.087 0.000 0.992 257 V HN 0.885 nan 8.190 nan 0.000 0.428 258 D N 1.590 121.996 120.400 0.009 0.000 2.217 258 D HA 0.338 4.977 4.640 -0.001 0.000 0.248 258 D C 0.760 177.064 176.300 0.006 0.000 1.008 258 D CA -0.537 53.434 54.000 -0.049 0.000 0.914 258 D CB 1.305 42.186 40.800 0.135 0.000 1.182 258 D HN 0.371 nan 8.370 nan 0.000 0.451 259 F N 2.395 122.198 119.950 -0.244 0.000 2.115 259 F HA -0.248 4.278 4.527 -0.001 0.000 0.300 259 F C 0.810 176.529 175.800 -0.135 0.000 1.092 259 F CA 1.636 59.536 58.000 -0.167 0.000 1.245 259 F CB -0.216 38.553 39.000 -0.386 0.000 0.995 259 F HN 0.521 nan 8.300 nan 0.000 0.481 260 Y N 0.432 120.732 120.300 0.000 0.000 2.529 260 Y HA 0.053 4.603 4.550 -0.000 0.000 0.290 260 Y C 1.156 177.016 175.900 -0.066 0.000 1.177 260 Y CA -0.278 57.775 58.100 -0.078 0.000 1.305 260 Y CB -0.971 37.535 38.460 0.076 0.000 1.047 260 Y HN -0.040 nan 8.280 nan 0.000 0.522 261 D N 0.000 120.451 120.400 0.086 0.000 6.856 261 D HA 0.000 4.640 4.640 -0.001 0.000 0.175 261 D CA 0.000 54.044 54.000 0.073 0.000 0.868 261 D CB 0.000 40.852 40.800 0.086 0.000 0.688 261 D HN 0.000 nan 8.370 nan 0.000 0.683