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 1sep_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 0.000 177.582 177.584 -0.003 0.000 1.274 3 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 3 A CB 0.000 19.001 19.000 0.001 0.000 0.831 4 D N 1.367 121.765 120.400 -0.004 0.000 3.118 4 D HA 0.466 5.105 4.640 -0.000 0.000 0.259 4 D C 0.485 176.781 176.300 -0.006 0.000 1.292 4 D CA 1.165 55.162 54.000 -0.005 0.000 0.784 4 D CB 0.950 41.747 40.800 -0.005 0.000 1.413 4 D HN 1.723 nan 8.370 nan 0.000 0.583 5 G N 0.127 108.923 108.800 -0.007 0.000 2.757 5 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.638 5 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.638 5 G C 0.120 175.014 174.900 -0.009 0.000 1.344 5 G CA -0.642 44.452 45.100 -0.009 0.000 0.855 5 G HN 0.294 nan 8.290 nan 0.000 0.537 6 L N 1.572 122.789 121.223 -0.011 0.000 2.906 6 L HA 0.516 4.856 4.340 -0.000 0.000 0.255 6 L C 1.691 178.553 176.870 -0.013 0.000 1.166 6 L CA 0.625 55.458 54.840 -0.012 0.000 0.977 6 L CB -0.317 41.733 42.059 -0.015 0.000 1.313 6 L HN 2.196 nan 8.230 nan 0.000 0.549 7 G N 0.134 108.927 108.800 -0.011 0.000 2.645 7 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.239 7 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.239 7 G C -0.241 174.653 174.900 -0.010 0.000 1.331 7 G CA -0.294 44.800 45.100 -0.010 0.000 0.890 7 G HN 0.172 nan 8.290 nan 0.000 0.572 8 C N 1.695 120.991 119.300 -0.008 0.000 2.464 8 C HA 0.815 5.275 4.460 -0.000 0.000 0.370 8 C C 0.928 175.912 174.990 -0.010 0.000 1.267 8 C CA 1.060 60.075 59.018 -0.004 0.000 1.781 8 C CB -1.382 26.360 27.740 0.002 0.000 2.431 8 C HN 2.085 nan 8.230 nan 0.000 0.556 9 A N 4.869 127.680 122.820 -0.015 0.000 2.566 9 A HA 0.809 5.129 4.320 -0.000 0.000 0.292 9 A C -1.357 176.208 177.584 -0.031 0.000 1.112 9 A CA -0.441 51.575 52.037 -0.033 0.000 0.707 9 A CB 1.400 20.374 19.000 -0.043 0.000 1.302 9 A HN 0.747 nan 8.150 nan 0.000 0.409 10 V N 0.414 120.285 119.914 -0.071 0.000 2.357 10 V HA 0.409 4.529 4.120 -0.000 0.000 0.284 10 V C -0.668 175.371 176.094 -0.091 0.000 1.018 10 V CA -0.408 61.857 62.300 -0.058 0.000 0.841 10 V CB 0.699 32.477 31.823 -0.075 0.000 0.991 10 V HN 0.930 nan 8.190 nan 0.000 0.437 11 C N 5.144 124.418 119.300 -0.044 0.000 2.379 11 C HA 0.735 5.195 4.460 -0.000 0.000 0.323 11 C C 0.088 175.067 174.990 -0.017 0.000 1.262 11 C CA -0.826 58.168 59.018 -0.040 0.000 1.581 11 C CB 1.300 29.021 27.740 -0.031 0.000 2.221 11 C HN 0.612 nan 8.230 nan 0.000 0.497 12 V N 4.583 124.489 119.914 -0.013 0.000 2.409 12 V HA 0.567 4.687 4.120 -0.000 0.000 0.291 12 V C -0.538 175.563 176.094 0.011 0.000 1.020 12 V CA -0.357 61.949 62.300 0.010 0.000 0.848 12 V CB 1.382 33.221 31.823 0.026 0.000 0.990 12 V HN 0.671 nan 8.190 nan 0.000 0.430 13 L N 5.915 127.145 121.223 0.011 0.000 2.376 13 L HA 0.780 5.120 4.340 -0.000 0.000 0.275 13 L C 0.286 177.165 176.870 0.016 0.000 0.987 13 L CA 0.194 55.041 54.840 0.012 0.000 0.828 13 L CB 2.109 44.164 42.059 -0.006 0.000 1.249 13 L HN 0.828 nan 8.230 nan 0.000 0.409 14 T N 0.836 115.405 114.554 0.025 0.000 2.927 14 T HA 0.627 4.977 4.350 -0.000 0.000 0.281 14 T C 0.818 175.534 174.700 0.027 0.000 0.998 14 T CA -0.148 61.966 62.100 0.022 0.000 1.019 14 T CB 1.367 70.247 68.868 0.021 0.000 1.061 14 T HN 1.661 nan 8.240 nan 0.000 0.518 15 G N 0.115 108.927 108.800 0.020 0.000 2.273 15 G HA2 -0.049 3.910 3.960 -0.000 0.000 0.280 15 G HA3 -0.049 3.910 3.960 -0.000 0.000 0.280 15 G C 0.786 175.700 174.900 0.022 0.000 1.047 15 G CA 0.114 45.229 45.100 0.025 0.000 0.869 15 G HN 1.460 nan 8.290 nan 0.000 0.502 16 A N -0.245 122.580 122.820 0.007 0.000 2.169 16 A HA 0.376 4.696 4.320 -0.000 0.000 0.212 16 A C 2.506 180.084 177.584 -0.011 0.000 1.153 16 A CA 1.885 53.918 52.037 -0.007 0.000 0.756 16 A CB -0.342 18.651 19.000 -0.012 0.000 0.813 16 A HN 1.614 nan 8.150 nan 0.000 0.471 17 S N -0.308 115.389 115.700 -0.004 0.000 2.387 17 S HA 0.066 4.536 4.470 -0.000 0.000 0.226 17 S C 1.055 175.652 174.600 -0.005 0.000 1.026 17 S CA 0.316 58.513 58.200 -0.006 0.000 0.972 17 S CB -0.032 63.165 63.200 -0.005 0.000 0.814 17 S HN 0.589 nan 8.310 nan 0.000 0.477 18 R N -0.651 119.850 120.500 0.002 0.000 2.869 18 R HA 0.601 4.941 4.340 -0.000 0.000 0.263 18 R C 0.951 177.265 176.300 0.023 0.000 1.066 18 R CA -0.553 55.551 56.100 0.006 0.000 0.960 18 R CB 0.443 30.746 30.300 0.005 0.000 1.221 18 R HN 0.280 nan 8.270 nan 0.000 0.474 19 G N 1.147 109.964 108.800 0.029 0.000 2.634 19 G HA2 -0.428 3.531 3.960 -0.000 0.000 0.309 19 G HA3 -0.428 3.531 3.960 -0.000 0.000 0.309 19 G C 0.470 175.428 174.900 0.095 0.000 1.265 19 G CA 1.001 46.139 45.100 0.065 0.000 0.998 19 G HN 0.568 nan 8.290 nan 0.000 0.551 20 F N 2.664 122.610 119.950 -0.006 0.000 2.095 20 F HA 0.043 4.570 4.527 -0.001 0.000 0.298 20 F C 2.795 178.598 175.800 0.005 0.000 1.104 20 F CA 3.019 61.021 58.000 0.003 0.000 1.232 20 F CB -0.823 38.186 39.000 0.015 0.000 0.987 20 F HN 0.560 nan 8.300 nan 0.000 0.475 21 G N -0.410 108.412 108.800 0.037 0.000 2.440 21 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.218 21 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.218 21 G C 1.709 176.543 174.900 -0.112 0.000 1.154 21 G CA 0.985 46.050 45.100 -0.058 0.000 0.767 21 G HN 0.300 nan 8.290 nan 0.000 0.552 22 R N 1.113 121.572 120.500 -0.068 0.000 2.075 22 R HA 0.153 4.493 4.340 -0.000 0.000 0.232 22 R C 2.709 178.951 176.300 -0.097 0.000 1.126 22 R CA 1.772 57.834 56.100 -0.064 0.000 0.963 22 R CB -0.854 29.427 30.300 -0.031 0.000 0.858 22 R HN 0.237 nan 8.270 nan 0.000 0.435 23 A N 0.230 122.972 122.820 -0.130 0.000 1.968 23 A HA -0.046 4.273 4.320 -0.000 0.000 0.217 23 A C 2.005 179.461 177.584 -0.214 0.000 1.169 23 A CA 1.225 53.175 52.037 -0.145 0.000 0.638 23 A CB -0.573 18.350 19.000 -0.128 0.000 0.812 23 A HN 0.354 nan 8.150 nan 0.000 0.446 24 L N -0.196 120.820 121.223 -0.346 0.000 2.056 24 L HA 0.009 4.348 4.340 -0.000 0.000 0.207 24 L C 2.663 179.416 176.870 -0.195 0.000 1.078 24 L CA 1.980 56.603 54.840 -0.360 0.000 0.749 24 L CB -0.910 40.820 42.059 -0.548 0.000 0.901 24 L HN 0.348 nan 8.230 nan 0.000 0.433 25 A N 0.993 123.724 122.820 -0.148 0.000 1.881 25 A HA -0.210 4.109 4.320 -0.000 0.000 0.219 25 A C 0.088 177.628 177.584 -0.073 0.000 1.215 25 A CA 2.528 54.510 52.037 -0.091 0.000 0.648 25 A CB -2.421 16.539 19.000 -0.067 0.000 0.832 25 A HN 0.524 nan 8.150 nan 0.000 0.455 26 P HA -0.172 nan 4.420 nan 0.000 0.218 26 P C 1.275 178.544 177.300 -0.052 0.000 1.149 26 P CA 1.495 64.564 63.100 -0.051 0.000 0.817 26 P CB -0.220 31.453 31.700 -0.044 0.000 0.785 27 Q N -0.794 118.966 119.800 -0.068 0.000 2.119 27 Q HA -0.114 4.226 4.340 -0.000 0.000 0.201 27 Q C 2.290 178.255 176.000 -0.057 0.000 0.972 27 Q CA 0.843 56.609 55.803 -0.061 0.000 0.847 27 Q CB -0.618 28.076 28.738 -0.074 0.000 0.903 27 Q HN 0.157 nan 8.270 nan 0.000 0.433 28 L N 0.884 122.065 121.223 -0.070 0.000 2.017 28 L HA -0.107 4.233 4.340 -0.000 0.000 0.208 28 L C 2.213 179.058 176.870 -0.042 0.000 1.073 28 L CA 2.050 56.855 54.840 -0.059 0.000 0.745 28 L CB -0.900 41.119 42.059 -0.067 0.000 0.894 28 L HN 0.110 nan 8.230 nan 0.000 0.432 29 A N -0.271 122.525 122.820 -0.040 0.000 1.917 29 A HA -0.278 4.041 4.320 -0.000 0.000 0.219 29 A C 2.393 179.962 177.584 -0.024 0.000 1.182 29 A CA 2.078 54.097 52.037 -0.029 0.000 0.633 29 A CB -0.656 18.327 19.000 -0.027 0.000 0.819 29 A HN 0.533 nan 8.150 nan 0.000 0.448 30 R N -0.754 119.731 120.500 -0.026 0.000 2.241 30 R HA 0.025 4.364 4.340 -0.000 0.000 0.224 30 R C 1.300 177.589 176.300 -0.018 0.000 1.101 30 R CA 1.039 57.127 56.100 -0.020 0.000 0.995 30 R CB -0.305 29.983 30.300 -0.020 0.000 0.870 30 R HN 0.536 nan 8.270 nan 0.000 0.463 31 L N 0.351 121.561 121.223 -0.021 0.000 2.585 31 L HA 0.192 4.532 4.340 -0.000 0.000 0.226 31 L C 0.277 177.137 176.870 -0.016 0.000 1.113 31 L CA -0.166 54.663 54.840 -0.018 0.000 0.876 31 L CB 0.142 42.188 42.059 -0.021 0.000 1.072 31 L HN 0.044 nan 8.230 nan 0.000 0.468 32 L N -0.425 120.788 121.223 -0.017 0.000 2.375 32 L HA 0.288 4.628 4.340 -0.000 0.000 0.271 32 L C 0.480 177.344 176.870 -0.010 0.000 1.107 32 L CA -0.228 54.603 54.840 -0.014 0.000 0.806 32 L CB 1.427 43.477 42.059 -0.016 0.000 1.146 32 L HN -0.021 nan 8.230 nan 0.000 0.447 33 S N 1.969 117.664 115.700 -0.008 0.000 2.617 33 S HA 0.296 4.766 4.470 -0.000 0.000 0.269 33 S C -2.263 172.335 174.600 -0.003 0.000 1.292 33 S CA -0.961 57.236 58.200 -0.005 0.000 1.010 33 S CB 0.879 64.077 63.200 -0.004 0.000 0.944 33 S HN 0.397 nan 8.310 nan 0.000 0.536 34 P HA 0.215 nan 4.420 nan 0.000 0.266 34 P C 0.889 178.191 177.300 0.003 0.000 1.195 34 P CA 0.901 64.001 63.100 -0.000 0.000 0.768 34 P CB 0.265 31.965 31.700 0.000 0.000 0.838 35 G N 1.065 109.867 108.800 0.005 0.000 2.234 35 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.235 35 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.235 35 G C 0.487 175.394 174.900 0.012 0.000 0.997 35 G CA -0.052 45.053 45.100 0.009 0.000 0.623 35 G HN 0.579 nan 8.290 nan 0.000 0.514 36 S N -0.436 115.268 115.700 0.007 0.000 2.584 36 S HA 0.516 4.986 4.470 -0.000 0.000 0.270 36 S C 0.351 174.958 174.600 0.011 0.000 1.346 36 S CA 0.294 58.498 58.200 0.006 0.000 1.018 36 S CB 1.910 65.109 63.200 -0.003 0.000 0.899 36 S HN 0.880 nan 8.310 nan 0.000 0.542 37 V N 3.093 123.016 119.914 0.015 0.000 2.656 37 V HA 0.512 4.632 4.120 -0.000 0.000 0.307 37 V C -0.410 175.692 176.094 0.013 0.000 1.051 37 V CA -0.541 61.772 62.300 0.021 0.000 0.893 37 V CB 1.719 33.569 31.823 0.044 0.000 0.999 37 V HN 0.871 nan 8.190 nan 0.000 0.426 38 M N 5.572 125.177 119.600 0.010 0.000 2.142 38 M HA 0.607 5.086 4.480 -0.000 0.000 0.299 38 M C -1.953 174.353 176.300 0.010 0.000 0.960 38 M CA -0.855 54.447 55.300 0.003 0.000 0.920 38 M CB 1.591 34.187 32.600 -0.007 0.000 1.541 38 M HN 0.624 nan 8.290 nan 0.000 0.429 39 L N 7.769 129.001 121.223 0.015 0.000 2.265 39 L HA 0.663 5.003 4.340 -0.000 0.000 0.289 39 L C -1.171 175.706 176.870 0.012 0.000 1.033 39 L CA -0.490 54.362 54.840 0.020 0.000 0.814 39 L CB 1.369 43.449 42.059 0.036 0.000 1.203 39 L HN 0.521 nan 8.230 nan 0.000 0.423 40 V N 2.183 122.101 119.914 0.007 0.000 2.513 40 V HA 0.888 5.007 4.120 -0.000 0.000 0.299 40 V C -0.084 176.014 176.094 0.006 0.000 1.035 40 V CA -0.341 61.960 62.300 0.003 0.000 0.889 40 V CB 1.270 33.090 31.823 -0.005 0.000 0.988 40 V HN 0.860 nan 8.190 nan 0.000 0.440 41 S N 2.414 118.118 115.700 0.007 0.000 2.570 41 S HA 1.009 5.479 4.470 -0.000 0.000 0.286 41 S C -0.433 174.170 174.600 0.004 0.000 1.099 41 S CA 0.316 58.520 58.200 0.007 0.000 0.913 41 S CB 1.759 64.966 63.200 0.012 0.000 1.085 41 S HN 2.348 nan 8.310 nan 0.000 0.480 42 A N 2.479 125.300 122.820 0.002 0.000 2.415 42 A HA 0.527 4.847 4.320 -0.000 0.000 0.294 42 A C -0.068 177.514 177.584 -0.003 0.000 1.019 42 A CA -0.583 51.454 52.037 -0.001 0.000 0.603 42 A CB 0.142 19.142 19.000 -0.001 0.000 1.382 42 A HN 0.728 nan 8.150 nan 0.000 0.483 43 R N 0.092 120.588 120.500 -0.006 0.000 2.127 43 R HA 0.114 4.453 4.340 -0.000 0.000 0.217 43 R C 0.861 177.157 176.300 -0.006 0.000 1.074 43 R CA 1.118 57.214 56.100 -0.007 0.000 0.991 43 R CB 0.062 30.356 30.300 -0.011 0.000 0.895 43 R HN 0.578 nan 8.270 nan 0.000 0.450 44 S N 1.204 116.900 115.700 -0.007 0.000 2.423 44 S HA -0.009 4.461 4.470 -0.000 0.000 0.302 44 S C 0.938 175.535 174.600 -0.005 0.000 1.143 44 S CA -0.370 57.827 58.200 -0.006 0.000 1.080 44 S CB 0.855 64.051 63.200 -0.007 0.000 1.081 44 S HN 0.233 nan 8.310 nan 0.000 0.522 45 E N 4.218 124.416 120.200 -0.004 0.000 2.077 45 E HA -0.104 4.245 4.350 -0.000 0.000 0.193 45 E C 1.832 178.430 176.600 -0.004 0.000 0.989 45 E CA 1.988 58.386 56.400 -0.004 0.000 0.800 45 E CB -0.327 29.371 29.700 -0.003 0.000 0.746 45 E HN 0.653 nan 8.360 nan 0.000 0.452 46 S N -0.074 115.623 115.700 -0.005 0.000 2.359 46 S HA -0.158 4.312 4.470 -0.000 0.000 0.224 46 S C 1.801 176.398 174.600 -0.006 0.000 1.035 46 S CA 1.501 59.698 58.200 -0.005 0.000 1.018 46 S CB -0.206 62.991 63.200 -0.005 0.000 0.876 46 S HN 0.327 nan 8.310 nan 0.000 0.448 47 M N 0.907 120.503 119.600 -0.006 0.000 2.175 47 M HA 0.033 4.513 4.480 -0.000 0.000 0.264 47 M C 2.065 178.361 176.300 -0.007 0.000 1.063 47 M CA 1.211 56.507 55.300 -0.007 0.000 1.119 47 M CB -1.484 31.112 32.600 -0.007 0.000 1.377 47 M HN 0.293 nan 8.290 nan 0.000 0.415 48 L N -0.791 120.428 121.223 -0.006 0.000 2.056 48 L HA -0.202 4.138 4.340 -0.000 0.000 0.207 48 L C 2.731 179.597 176.870 -0.006 0.000 1.078 48 L CA 1.148 55.984 54.840 -0.006 0.000 0.749 48 L CB -0.614 41.443 42.059 -0.004 0.000 0.901 48 L HN 0.288 nan 8.230 nan 0.000 0.433 49 R N -0.241 120.256 120.500 -0.005 0.000 2.091 49 R HA -0.192 4.148 4.340 -0.000 0.000 0.238 49 R C 2.341 178.637 176.300 -0.006 0.000 1.136 49 R CA 1.484 57.581 56.100 -0.005 0.000 0.959 49 R CB -0.293 30.004 30.300 -0.004 0.000 0.856 49 R HN 0.503 nan 8.270 nan 0.000 0.437 50 Q N 0.277 120.073 119.800 -0.007 0.000 2.084 50 Q HA -0.178 4.162 4.340 -0.000 0.000 0.202 50 Q C 2.173 178.167 176.000 -0.009 0.000 0.978 50 Q CA 1.185 56.983 55.803 -0.008 0.000 0.844 50 Q CB -0.176 28.557 28.738 -0.008 0.000 0.898 50 Q HN 0.172 nan 8.270 nan 0.000 0.426 51 L N 1.505 122.722 121.223 -0.011 0.000 2.012 51 L HA -0.222 4.118 4.340 -0.000 0.000 0.210 51 L C 2.253 179.116 176.870 -0.012 0.000 1.073 51 L CA 1.975 56.807 54.840 -0.014 0.000 0.748 51 L CB -0.506 41.543 42.059 -0.016 0.000 0.891 51 L HN 0.047 nan 8.230 nan 0.000 0.431 52 K N -0.474 119.920 120.400 -0.010 0.000 2.063 52 K HA -0.233 4.087 4.320 -0.000 0.000 0.208 52 K C 1.949 178.545 176.600 -0.007 0.000 1.048 52 K CA 1.997 58.279 56.287 -0.008 0.000 0.928 52 K CB -0.199 32.298 32.500 -0.005 0.000 0.713 52 K HN 0.521 nan 8.250 nan 0.000 0.442 53 E N 0.328 120.524 120.200 -0.007 0.000 2.077 53 E HA -0.201 4.148 4.350 -0.000 0.000 0.193 53 E C 1.977 178.572 176.600 -0.008 0.000 0.989 53 E CA 1.595 57.991 56.400 -0.006 0.000 0.800 53 E CB 0.030 29.727 29.700 -0.006 0.000 0.746 53 E HN 0.442 nan 8.360 nan 0.000 0.452 54 E N 0.616 120.810 120.200 -0.009 0.000 2.072 54 E HA -0.154 4.196 4.350 -0.000 0.000 0.191 54 E C 2.192 178.785 176.600 -0.012 0.000 0.985 54 E CA 0.737 57.130 56.400 -0.011 0.000 0.801 54 E CB -0.052 29.640 29.700 -0.013 0.000 0.750 54 E HN 0.229 nan 8.360 nan 0.000 0.452 55 L N 0.405 121.620 121.223 -0.013 0.000 2.141 55 L HA -0.089 4.250 4.340 -0.000 0.000 0.209 55 L C 2.549 179.413 176.870 -0.010 0.000 1.094 55 L CA 1.030 55.862 54.840 -0.013 0.000 0.763 55 L CB -0.614 41.437 42.059 -0.014 0.000 0.908 55 L HN 0.245 nan 8.230 nan 0.000 0.437 56 G N -0.320 108.476 108.800 -0.008 0.000 2.418 56 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.217 56 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.217 56 G C 1.761 176.658 174.900 -0.006 0.000 1.158 56 G CA 0.815 45.911 45.100 -0.006 0.000 0.771 56 G HN 0.463 nan 8.290 nan 0.000 0.545 57 A N 0.260 123.076 122.820 -0.006 0.000 1.897 57 A HA 0.013 4.333 4.320 -0.000 0.000 0.215 57 A C 2.344 179.924 177.584 -0.007 0.000 1.181 57 A CA 1.768 53.801 52.037 -0.006 0.000 0.620 57 A CB -0.306 18.690 19.000 -0.006 0.000 0.821 57 A HN 0.445 nan 8.150 nan 0.000 0.443 58 Q N -0.887 118.908 119.800 -0.008 0.000 2.049 58 Q HA -0.026 4.313 4.340 -0.000 0.000 0.198 58 Q C 0.033 176.028 176.000 -0.009 0.000 0.971 58 Q CA 0.818 56.616 55.803 -0.009 0.000 0.833 58 Q CB 0.073 28.804 28.738 -0.012 0.000 0.896 58 Q HN 0.520 nan 8.270 nan 0.000 0.434 59 Q N -0.276 119.519 119.800 -0.009 0.000 2.798 59 Q HA 0.216 4.556 4.340 -0.000 0.000 0.250 59 Q C -2.249 173.747 176.000 -0.006 0.000 1.006 59 Q CA -1.586 54.212 55.803 -0.008 0.000 0.759 59 Q CB 1.433 30.165 28.738 -0.010 0.000 1.201 59 Q HN 0.096 nan 8.270 nan 0.000 0.486 60 P HA -0.181 nan 4.420 nan 0.000 0.220 60 P C 0.902 178.201 177.300 -0.002 0.000 1.148 60 P CA 1.239 64.337 63.100 -0.003 0.000 0.803 60 P CB 0.310 32.008 31.700 -0.003 0.000 0.782 61 D N -1.150 119.249 120.400 -0.002 0.000 2.348 61 D HA -0.069 4.571 4.640 -0.000 0.000 0.216 61 D C 0.619 176.919 176.300 -0.001 0.000 0.970 61 D CA 0.273 54.272 54.000 -0.001 0.000 0.889 61 D CB -0.306 40.493 40.800 -0.002 0.000 0.912 61 D HN 0.165 nan 8.370 nan 0.000 0.524 62 L N 1.004 122.226 121.223 -0.002 0.000 2.312 62 L HA 0.275 4.615 4.340 -0.000 0.000 0.281 62 L C -0.162 176.708 176.870 0.001 0.000 1.070 62 L CA -0.625 54.214 54.840 -0.002 0.000 0.805 62 L CB 1.396 43.452 42.059 -0.005 0.000 1.174 62 L HN -0.262 nan 8.230 nan 0.000 0.434 63 K N 4.345 124.748 120.400 0.004 0.000 2.248 63 K HA 0.471 4.791 4.320 -0.000 0.000 0.281 63 K C -1.545 175.059 176.600 0.007 0.000 1.054 63 K CA -0.528 55.763 56.287 0.007 0.000 0.903 63 K CB 0.894 33.401 32.500 0.012 0.000 1.077 63 K HN 0.555 nan 8.250 nan 0.000 0.474 64 V N 5.010 124.927 119.914 0.005 0.000 2.417 64 V HA 0.331 4.451 4.120 -0.000 0.000 0.291 64 V C -0.400 175.698 176.094 0.006 0.000 1.024 64 V CA -0.909 61.393 62.300 0.004 0.000 0.861 64 V CB 1.713 33.535 31.823 -0.002 0.000 0.985 64 V HN 0.473 nan 8.190 nan 0.000 0.436 65 V N 6.224 126.143 119.914 0.010 0.000 2.555 65 V HA 0.549 4.669 4.120 -0.000 0.000 0.302 65 V C -0.253 175.847 176.094 0.010 0.000 1.038 65 V CA -0.602 61.705 62.300 0.012 0.000 0.887 65 V CB 1.919 33.753 31.823 0.019 0.000 0.991 65 V HN 0.640 nan 8.190 nan 0.000 0.434 66 L N 3.470 124.698 121.223 0.008 0.000 2.325 66 L HA 0.919 5.258 4.340 -0.000 0.000 0.278 66 L C 0.025 176.899 176.870 0.008 0.000 1.023 66 L CA -0.659 54.185 54.840 0.006 0.000 0.811 66 L CB 1.883 43.944 42.059 0.003 0.000 1.249 66 L HN 0.741 nan 8.230 nan 0.000 0.431 67 A N 2.276 125.101 122.820 0.008 0.000 2.679 67 A HA 0.724 5.044 4.320 -0.000 0.000 0.288 67 A C -0.360 177.227 177.584 0.006 0.000 1.160 67 A CA -0.417 51.625 52.037 0.009 0.000 0.763 67 A CB 1.048 20.056 19.000 0.014 0.000 1.270 67 A HN 0.721 nan 8.150 nan 0.000 0.417 68 A N 1.657 124.479 122.820 0.003 0.000 2.362 68 A HA 0.800 5.120 4.320 -0.000 0.000 0.276 68 A C 0.418 178.003 177.584 0.001 0.000 1.153 68 A CA 0.495 52.533 52.037 0.001 0.000 0.813 68 A CB 0.228 19.228 19.000 -0.001 0.000 1.081 68 A HN 2.421 nan 8.150 nan 0.000 0.507 69 A N 2.267 125.087 122.820 0.000 0.000 2.594 69 A HA 0.575 4.895 4.320 -0.000 0.000 0.296 69 A C -1.454 176.128 177.584 -0.004 0.000 1.061 69 A CA -0.575 51.462 52.037 -0.000 0.000 0.689 69 A CB 1.169 20.171 19.000 0.003 0.000 1.280 69 A HN 0.732 nan 8.150 nan 0.000 0.406 70 D N 2.195 122.591 120.400 -0.006 0.000 2.396 70 D HA 0.365 5.004 4.640 -0.000 0.000 0.225 70 D C 0.700 176.993 176.300 -0.012 0.000 1.121 70 D CA -0.263 53.730 54.000 -0.012 0.000 0.853 70 D CB 0.584 41.377 40.800 -0.012 0.000 1.043 70 D HN 0.420 nan 8.370 nan 0.000 0.500 71 L N 2.785 123.998 121.223 -0.016 0.000 2.622 71 L HA 0.095 4.435 4.340 -0.000 0.000 0.233 71 L C 2.085 178.942 176.870 -0.022 0.000 1.156 71 L CA 0.494 55.325 54.840 -0.015 0.000 0.866 71 L CB 0.064 42.113 42.059 -0.016 0.000 0.980 71 L HN 0.445 nan 8.230 nan 0.000 0.448 72 G N -0.443 108.339 108.800 -0.029 0.000 2.985 72 G HA2 -0.036 3.924 3.960 -0.000 0.000 0.209 72 G HA3 -0.036 3.924 3.960 -0.000 0.000 0.209 72 G C 0.708 175.599 174.900 -0.015 0.000 1.165 72 G CA 0.509 45.589 45.100 -0.033 0.000 0.776 72 G HN 0.375 nan 8.290 nan 0.000 0.541 73 T N -3.383 111.166 114.554 -0.009 0.000 2.912 73 T HA 0.457 4.807 4.350 -0.000 0.000 0.288 73 T C 0.711 175.413 174.700 0.004 0.000 1.030 73 T CA -0.562 61.537 62.100 -0.001 0.000 1.020 73 T CB 2.576 71.443 68.868 -0.003 0.000 1.056 73 T HN 0.082 nan 8.240 nan 0.000 0.480 74 E N 0.953 121.158 120.200 0.008 0.000 2.077 74 E HA -0.130 4.219 4.350 -0.000 0.000 0.193 74 E C 2.364 178.969 176.600 0.009 0.000 0.989 74 E CA 1.217 57.623 56.400 0.011 0.000 0.800 74 E CB -0.310 29.397 29.700 0.012 0.000 0.746 74 E HN 0.826 nan 8.360 nan 0.000 0.452 75 A N 1.234 124.058 122.820 0.006 0.000 1.933 75 A HA -0.106 4.214 4.320 -0.000 0.000 0.218 75 A C 2.409 179.996 177.584 0.005 0.000 1.175 75 A CA 1.717 53.757 52.037 0.005 0.000 0.628 75 A CB -1.031 17.971 19.000 0.003 0.000 0.814 75 A HN 0.360 nan 8.150 nan 0.000 0.444 76 G N -0.537 108.265 108.800 0.004 0.000 2.404 76 G HA2 -0.100 3.859 3.960 -0.000 0.000 0.215 76 G HA3 -0.100 3.859 3.960 -0.000 0.000 0.215 76 G C 1.508 176.412 174.900 0.007 0.000 1.174 76 G CA 1.230 46.331 45.100 0.003 0.000 0.780 76 G HN 0.314 nan 8.290 nan 0.000 0.537 77 V N 0.524 120.443 119.914 0.009 0.000 2.343 77 V HA -0.188 3.932 4.120 -0.000 0.000 0.247 77 V C 3.003 179.107 176.094 0.016 0.000 1.051 77 V CA 1.826 64.134 62.300 0.014 0.000 1.036 77 V CB -0.408 31.424 31.823 0.016 0.000 0.654 77 V HN 0.264 nan 8.190 nan 0.000 0.451 78 Q N -0.167 119.641 119.800 0.013 0.000 2.124 78 Q HA -0.193 4.146 4.340 -0.000 0.000 0.202 78 Q C 2.350 178.358 176.000 0.012 0.000 0.977 78 Q CA 1.673 57.483 55.803 0.013 0.000 0.850 78 Q CB -0.507 28.237 28.738 0.010 0.000 0.901 78 Q HN 0.636 nan 8.270 nan 0.000 0.429 79 R N 0.193 120.700 120.500 0.010 0.000 2.073 79 R HA -0.146 4.194 4.340 -0.000 0.000 0.234 79 R C 2.216 178.524 176.300 0.014 0.000 1.134 79 R CA 1.078 57.184 56.100 0.010 0.000 0.952 79 R CB -0.305 29.999 30.300 0.007 0.000 0.850 79 R HN 0.201 nan 8.270 nan 0.000 0.433 80 L N 1.264 122.497 121.223 0.016 0.000 2.046 80 L HA -0.112 4.228 4.340 -0.000 0.000 0.208 80 L C 2.088 178.976 176.870 0.030 0.000 1.077 80 L CA 1.580 56.434 54.840 0.023 0.000 0.747 80 L CB -0.474 41.599 42.059 0.023 0.000 0.896 80 L HN 0.263 nan 8.230 nan 0.000 0.432 81 L N -1.397 119.843 121.223 0.029 0.000 2.046 81 L HA -0.219 4.121 4.340 -0.000 0.000 0.208 81 L C 2.486 179.371 176.870 0.025 0.000 1.077 81 L CA 1.357 56.217 54.840 0.033 0.000 0.747 81 L CB -0.569 41.508 42.059 0.029 0.000 0.896 81 L HN 0.245 nan 8.230 nan 0.000 0.432 82 S N -0.165 115.544 115.700 0.016 0.000 2.359 82 S HA -0.211 4.259 4.470 -0.000 0.000 0.224 82 S C 2.179 176.786 174.600 0.011 0.000 1.035 82 S CA 1.286 59.491 58.200 0.009 0.000 1.018 82 S CB -0.327 62.877 63.200 0.006 0.000 0.876 82 S HN 0.523 nan 8.310 nan 0.000 0.448 83 A N 1.078 123.908 122.820 0.018 0.000 1.908 83 A HA -0.077 4.243 4.320 -0.000 0.000 0.218 83 A C 2.341 179.946 177.584 0.036 0.000 1.181 83 A CA 1.643 53.694 52.037 0.023 0.000 0.627 83 A CB -0.940 18.075 19.000 0.024 0.000 0.818 83 A HN 0.350 nan 8.150 nan 0.000 0.445 84 V N 0.151 120.096 119.914 0.050 0.000 2.295 84 V HA -0.276 3.844 4.120 -0.000 0.000 0.246 84 V C 2.592 178.718 176.094 0.053 0.000 1.049 84 V CA 2.251 64.604 62.300 0.089 0.000 1.024 84 V CB -0.832 31.060 31.823 0.116 0.000 0.648 84 V HN 0.546 nan 8.190 nan 0.000 0.447 85 R N -0.007 120.496 120.500 0.005 0.000 2.148 85 R HA -0.122 4.218 4.340 -0.000 0.000 0.227 85 R C 1.822 178.082 176.300 -0.066 0.000 1.103 85 R CA 1.222 57.287 56.100 -0.057 0.000 0.983 85 R CB -0.191 30.082 30.300 -0.044 0.000 0.874 85 R HN 0.612 nan 8.270 nan 0.000 0.451 86 E N 0.465 120.649 120.200 -0.026 0.000 2.479 86 E HA 0.105 4.455 4.350 -0.000 0.000 0.193 86 E C -0.143 176.452 176.600 -0.009 0.000 1.049 86 E CA -0.234 56.152 56.400 -0.022 0.000 0.870 86 E CB 0.305 29.999 29.700 -0.009 0.000 0.944 86 E HN 0.203 nan 8.360 nan 0.000 0.492 87 L N 2.460 123.688 121.223 0.008 0.000 2.456 87 L HA 0.133 4.473 4.340 -0.000 0.000 0.272 87 L C -2.019 174.868 176.870 0.029 0.000 1.189 87 L CA -1.738 53.128 54.840 0.043 0.000 0.846 87 L CB -0.001 42.128 42.059 0.117 0.000 1.111 87 L HN -0.181 nan 8.230 nan 0.000 0.475 88 P HA 0.106 nan 4.420 nan 0.000 0.271 88 P C -0.725 176.608 177.300 0.056 0.000 1.226 88 P CA -0.328 62.789 63.100 0.028 0.000 0.765 88 P CB 0.421 32.137 31.700 0.026 0.000 0.835 89 R N 5.315 125.841 120.500 0.043 0.000 2.288 89 R HA 0.218 4.558 4.340 -0.000 0.000 0.330 89 R C -2.024 174.315 176.300 0.066 0.000 1.069 89 R CA -1.395 54.755 56.100 0.083 0.000 0.941 89 R CB -0.289 30.039 30.300 0.047 0.000 0.998 89 R HN 0.353 nan 8.270 nan 0.000 0.452 90 P HA -0.078 nan 4.420 nan 0.000 0.271 90 P C 0.113 177.436 177.300 0.039 0.000 1.233 90 P CA -0.279 62.850 63.100 0.048 0.000 0.789 90 P CB 0.591 32.318 31.700 0.045 0.000 0.951 91 E N 0.602 120.818 120.200 0.026 0.000 1.973 91 E HA -0.229 4.120 4.350 -0.000 0.000 0.233 91 E C 0.899 177.512 176.600 0.022 0.000 0.960 91 E CA 1.580 57.992 56.400 0.020 0.000 0.884 91 E CB -1.355 28.354 29.700 0.014 0.000 0.817 91 E HN 0.483 nan 8.360 nan 0.000 0.570 92 G N 1.195 110.006 108.800 0.018 0.000 3.964 92 G HA2 0.377 4.337 3.960 -0.000 0.000 0.289 92 G HA3 0.377 4.337 3.960 -0.000 0.000 0.289 92 G C -0.473 174.439 174.900 0.020 0.000 1.176 92 G CA -0.643 44.467 45.100 0.018 0.000 1.553 92 G HN 0.192 nan 8.290 nan 0.000 0.588 93 L N 0.705 121.947 121.223 0.032 0.000 2.628 93 L HA 0.051 4.391 4.340 -0.000 0.000 0.274 93 L C 1.270 178.152 176.870 0.020 0.000 1.209 93 L CA 0.846 55.706 54.840 0.035 0.000 0.930 93 L CB 0.455 42.557 42.059 0.073 0.000 1.183 93 L HN 0.546 nan 8.230 nan 0.000 0.492 94 Q N 4.763 124.565 119.800 0.002 0.000 2.394 94 Q HA 0.189 4.529 4.340 -0.000 0.000 0.218 94 Q C -0.189 175.797 176.000 -0.023 0.000 0.907 94 Q CA 0.443 56.241 55.803 -0.007 0.000 0.919 94 Q CB 0.486 29.218 28.738 -0.009 0.000 1.051 94 Q HN 0.761 nan 8.270 nan 0.000 0.538 95 R N -0.305 120.170 120.500 -0.041 0.000 2.707 95 R HA 0.604 4.944 4.340 -0.000 0.000 0.272 95 R C -1.860 174.358 176.300 -0.137 0.000 1.011 95 R CA -0.909 55.147 56.100 -0.072 0.000 0.893 95 R CB 1.093 31.363 30.300 -0.051 0.000 1.233 95 R HN -0.054 nan 8.270 nan 0.000 0.464 96 L N 2.336 123.443 121.223 -0.193 0.000 2.333 96 L HA 0.598 4.937 4.340 -0.000 0.000 0.280 96 L C -1.766 174.994 176.870 -0.184 0.000 1.004 96 L CA -0.889 53.760 54.840 -0.320 0.000 0.820 96 L CB 1.818 43.554 42.059 -0.539 0.000 1.247 96 L HN 0.731 nan 8.230 nan 0.000 0.416 97 L N 6.059 127.192 121.223 -0.149 0.000 2.404 97 L HA 0.643 4.982 4.340 -0.000 0.000 0.272 97 L C -1.854 174.984 176.870 -0.053 0.000 0.980 97 L CA -0.458 54.338 54.840 -0.073 0.000 0.836 97 L CB 1.697 43.728 42.059 -0.046 0.000 1.238 97 L HN 0.690 nan 8.230 nan 0.000 0.408 98 L N 6.538 127.750 121.223 -0.018 0.000 2.305 98 L HA 0.662 5.002 4.340 -0.000 0.000 0.284 98 L C -1.231 175.669 176.870 0.050 0.000 1.013 98 L CA -0.073 54.776 54.840 0.016 0.000 0.819 98 L CB 1.333 43.413 42.059 0.035 0.000 1.227 98 L HN 0.572 nan 8.230 nan 0.000 0.417 99 I N 4.813 125.411 120.570 0.046 0.000 2.390 99 I HA 0.310 4.479 4.170 -0.000 0.000 0.283 99 I C -0.381 175.775 176.117 0.064 0.000 1.016 99 I CA -0.357 60.981 61.300 0.063 0.000 1.151 99 I CB 0.932 38.964 38.000 0.053 0.000 1.293 99 I HN 0.639 nan 8.210 nan 0.000 0.458 100 N N 4.635 123.373 118.700 0.063 0.000 2.555 100 N HA 0.083 4.823 4.740 -0.000 0.000 0.244 100 N C 0.700 176.224 175.510 0.023 0.000 1.114 100 N CA -0.181 52.887 53.050 0.030 0.000 0.963 100 N CB 0.406 38.890 38.487 -0.005 0.000 1.276 100 N HN 0.525 nan 8.380 nan 0.000 0.510 101 N N 1.903 120.633 118.700 0.051 0.000 2.510 101 N HA 0.121 4.861 4.740 -0.000 0.000 0.186 101 N C 0.075 175.616 175.510 0.052 0.000 1.051 101 N CA -0.139 52.961 53.050 0.083 0.000 0.877 101 N CB 0.337 38.919 38.487 0.159 0.000 1.183 101 N HN 0.429 nan 8.380 nan 0.000 0.443 102 A N 0.343 123.181 122.820 0.030 0.000 2.540 102 A HA 0.516 4.835 4.320 -0.000 0.000 0.239 102 A C 0.119 177.695 177.584 -0.013 0.000 1.061 102 A CA 0.590 52.633 52.037 0.010 0.000 0.758 102 A CB -0.423 18.575 19.000 -0.003 0.000 0.991 102 A HN 0.572 nan 8.150 nan 0.000 0.502 103 A N 1.703 124.517 122.820 -0.010 0.000 2.566 103 A HA 0.821 5.141 4.320 -0.000 0.000 0.290 103 A C -0.309 177.274 177.584 -0.002 0.000 1.071 103 A CA 0.038 52.062 52.037 -0.022 0.000 0.658 103 A CB 0.581 19.596 19.000 0.025 0.000 1.285 103 A HN 2.033 nan 8.150 nan 0.000 0.427 104 T N -1.259 113.298 114.554 0.005 0.000 2.906 104 T HA 0.538 4.888 4.350 -0.000 0.000 0.295 104 T C 0.433 175.247 174.700 0.189 0.000 1.061 104 T CA -0.302 61.822 62.100 0.039 0.000 1.000 104 T CB 1.398 70.262 68.868 -0.006 0.000 1.103 104 T HN 1.358 nan 8.240 nan 0.000 0.486 105 L N 1.948 123.163 121.223 -0.014 0.000 2.179 105 L HA 0.482 4.822 4.340 -0.000 0.000 0.208 105 L C 1.186 177.973 176.870 -0.138 0.000 1.096 105 L CA 2.274 56.951 54.840 -0.271 0.000 0.779 105 L CB -1.116 40.604 42.059 -0.565 0.000 0.922 105 L HN 1.449 nan 8.230 nan 0.000 0.443 106 G N -0.479 108.309 108.800 -0.020 0.000 2.756 106 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.678 106 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.678 106 G C -0.938 173.842 174.900 -0.201 0.000 1.349 106 G CA -0.182 44.857 45.100 -0.101 0.000 0.847 106 G HN 0.273 nan 8.290 nan 0.000 0.548 107 D N 0.270 120.559 120.400 -0.185 0.000 2.352 107 D HA 0.340 4.980 4.640 -0.000 0.000 0.245 107 D C 1.704 177.905 176.300 -0.165 0.000 1.224 107 D CA 0.389 54.294 54.000 -0.157 0.000 0.879 107 D CB 0.917 41.648 40.800 -0.116 0.000 1.057 107 D HN 1.163 nan 8.370 nan 0.000 0.491 108 V N 1.822 121.620 119.914 -0.193 0.000 3.596 108 V HA 0.071 4.190 4.120 -0.000 0.000 0.289 108 V C 1.461 177.557 176.094 0.004 0.000 1.336 108 V CA 0.714 62.933 62.300 -0.136 0.000 1.137 108 V CB -0.422 31.173 31.823 -0.381 0.000 0.966 108 V HN 0.455 nan 8.190 nan 0.000 0.428 109 S N 0.987 116.675 115.700 -0.020 0.000 2.524 109 S HA 0.027 4.496 4.470 -0.000 0.000 0.216 109 S C 1.711 176.323 174.600 0.020 0.000 0.987 109 S CA 0.457 58.663 58.200 0.011 0.000 0.909 109 S CB -0.094 63.100 63.200 -0.010 0.000 0.781 109 S HN 0.832 nan 8.310 nan 0.000 0.521 110 K N 1.242 121.647 120.400 0.009 0.000 2.078 110 K HA 0.524 4.843 4.320 -0.000 0.000 0.203 110 K C 1.052 177.677 176.600 0.041 0.000 1.043 110 K CA 0.456 56.751 56.287 0.012 0.000 0.960 110 K CB -0.793 31.697 32.500 -0.016 0.000 0.761 110 K HN 0.511 nan 8.250 nan 0.000 0.448 111 G N 0.520 109.358 108.800 0.063 0.000 2.617 111 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.686 111 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.686 111 G C -0.262 174.717 174.900 0.133 0.000 1.214 111 G CA -0.316 44.851 45.100 0.113 0.000 0.796 111 G HN 0.150 nan 8.290 nan 0.000 0.654 112 F N 0.944 120.914 119.950 0.034 0.000 2.063 112 F HA -0.097 4.429 4.527 -0.000 0.000 0.298 112 F C 2.717 178.528 175.800 0.019 0.000 1.109 112 F CA 2.499 60.516 58.000 0.028 0.000 1.212 112 F CB -0.163 38.860 39.000 0.038 0.000 0.973 112 F HN 0.394 nan 8.300 nan 0.000 0.480 113 L N -0.035 121.384 121.223 0.325 0.000 2.353 113 L HA -0.225 4.115 4.340 -0.000 0.000 0.220 113 L C 1.190 178.114 176.870 0.090 0.000 1.133 113 L CA 0.891 55.855 54.840 0.206 0.000 0.798 113 L CB -0.712 41.432 42.059 0.143 0.000 0.922 113 L HN 0.227 nan 8.230 nan 0.000 0.445 114 N N -0.647 118.083 118.700 0.050 0.000 2.270 114 N HA 0.065 4.805 4.740 -0.000 0.000 0.198 114 N C -0.043 175.441 175.510 -0.042 0.000 1.117 114 N CA 0.179 53.232 53.050 0.006 0.000 0.845 114 N CB 0.919 39.411 38.487 0.008 0.000 0.980 114 N HN 0.030 nan 8.380 nan 0.000 0.486 115 V N 2.022 121.882 119.914 -0.090 0.000 2.339 115 V HA 0.189 4.308 4.120 -0.000 0.000 0.261 115 V C 0.278 176.302 176.094 -0.116 0.000 1.058 115 V CA -0.142 62.065 62.300 -0.154 0.000 0.897 115 V CB 0.143 31.789 31.823 -0.296 0.000 1.052 115 V HN 0.191 nan 8.190 nan 0.000 0.480 116 N N 1.895 120.550 118.700 -0.076 0.000 2.118 116 N HA 0.086 4.825 4.740 -0.000 0.000 0.226 116 N C -0.052 175.433 175.510 -0.041 0.000 1.305 116 N CA -0.301 52.722 53.050 -0.045 0.000 0.890 116 N CB 0.751 39.225 38.487 -0.020 0.000 1.118 116 N HN 0.536 nan 8.380 nan 0.000 0.511 117 D N 1.525 121.891 120.400 -0.057 0.000 2.411 117 D HA 0.164 4.803 4.640 -0.000 0.000 0.225 117 D C 1.104 177.374 176.300 -0.051 0.000 1.156 117 D CA -0.204 53.767 54.000 -0.048 0.000 0.874 117 D CB 0.843 41.611 40.800 -0.054 0.000 1.034 117 D HN 0.104 nan 8.370 nan 0.000 0.502 118 L N 3.205 124.412 121.223 -0.026 0.000 2.012 118 L HA -0.210 4.130 4.340 -0.000 0.000 0.210 118 L C 2.513 179.374 176.870 -0.015 0.000 1.073 118 L CA 1.506 56.340 54.840 -0.009 0.000 0.748 118 L CB -0.429 41.638 42.059 0.013 0.000 0.891 118 L HN 0.425 nan 8.230 nan 0.000 0.431 119 A N -0.243 122.567 122.820 -0.017 0.000 1.902 119 A HA -0.274 4.045 4.320 -0.000 0.000 0.217 119 A C 2.299 179.858 177.584 -0.041 0.000 1.181 119 A CA 1.953 53.980 52.037 -0.017 0.000 0.623 119 A CB -0.589 18.402 19.000 -0.014 0.000 0.818 119 A HN 0.511 nan 8.150 nan 0.000 0.443 120 E N -0.158 120.006 120.200 -0.060 0.000 2.058 120 E HA -0.155 4.195 4.350 -0.000 0.000 0.194 120 E C 1.898 178.414 176.600 -0.139 0.000 0.997 120 E CA 1.666 58.015 56.400 -0.084 0.000 0.801 120 E CB -0.155 29.490 29.700 -0.091 0.000 0.746 120 E HN 0.329 nan 8.360 nan 0.000 0.450 121 V N 1.426 121.231 119.914 -0.182 0.000 2.295 121 V HA -0.278 3.842 4.120 -0.000 0.000 0.246 121 V C 1.925 177.771 176.094 -0.414 0.000 1.049 121 V CA 2.288 64.378 62.300 -0.349 0.000 1.024 121 V CB -0.806 30.876 31.823 -0.234 0.000 0.648 121 V HN 0.338 nan 8.190 nan 0.000 0.447 122 N N 0.251 118.882 118.700 -0.116 0.000 2.166 122 N HA -0.176 4.564 4.740 -0.000 0.000 0.186 122 N C 1.802 177.313 175.510 0.002 0.000 1.019 122 N CA 1.315 54.392 53.050 0.046 0.000 0.856 122 N CB -0.220 38.324 38.487 0.096 0.000 0.993 122 N HN 0.506 nan 8.380 nan 0.000 0.426 123 N N -0.053 118.618 118.700 -0.050 0.000 2.166 123 N HA -0.183 4.556 4.740 -0.000 0.000 0.186 123 N C 1.519 176.978 175.510 -0.085 0.000 1.019 123 N CA 0.880 53.904 53.050 -0.045 0.000 0.856 123 N CB -0.129 38.331 38.487 -0.045 0.000 0.993 123 N HN 0.311 nan 8.380 nan 0.000 0.426 124 Y N 0.514 120.648 120.300 -0.277 0.000 2.145 124 Y HA -0.225 4.325 4.550 -0.000 0.000 0.286 124 Y C 1.889 177.690 175.900 -0.165 0.000 1.145 124 Y CA 1.769 59.674 58.100 -0.325 0.000 1.148 124 Y CB -0.586 37.517 38.460 -0.596 0.000 0.981 124 Y HN 0.133 nan 8.280 nan 0.000 0.507 125 W N -0.482 120.873 121.300 0.092 0.000 2.358 125 W HA -0.142 4.518 4.660 -0.001 0.000 0.303 125 W C 2.656 179.145 176.519 -0.051 0.000 1.208 125 W CA 0.620 57.981 57.345 0.028 0.000 1.274 125 W CB -0.687 28.809 29.460 0.061 0.000 1.138 125 W HN 0.087 nan 8.180 nan 0.000 0.515 126 A N 0.694 123.611 122.820 0.162 0.000 1.892 126 A HA -0.239 4.081 4.320 -0.000 0.000 0.218 126 A C 1.955 179.540 177.584 0.003 0.000 1.188 126 A CA 2.010 54.090 52.037 0.072 0.000 0.631 126 A CB -1.009 18.016 19.000 0.042 0.000 0.822 126 A HN 0.311 nan 8.150 nan 0.000 0.447 127 L N 0.024 121.202 121.223 -0.074 0.000 2.023 127 L HA -0.033 4.307 4.340 -0.000 0.000 0.205 127 L C 1.649 178.435 176.870 -0.139 0.000 1.073 127 L CA 2.544 57.313 54.840 -0.118 0.000 0.745 127 L CB -0.858 41.095 42.059 -0.176 0.000 0.900 127 L HN 0.407 nan 8.230 nan 0.000 0.435 128 N N -1.386 117.174 118.700 -0.233 0.000 2.409 128 N HA 0.018 4.758 4.740 -0.000 0.000 0.179 128 N C 1.466 176.951 175.510 -0.042 0.000 1.032 128 N CA 1.247 54.182 53.050 -0.191 0.000 0.898 128 N CB 0.153 38.410 38.487 -0.383 0.000 0.971 128 N HN 0.336 nan 8.380 nan 0.000 0.441 129 L N -1.439 119.806 121.223 0.036 0.000 2.614 129 L HA 0.163 4.503 4.340 -0.000 0.000 0.185 129 L C 1.792 178.682 176.870 0.033 0.000 1.098 129 L CA 0.525 55.395 54.840 0.049 0.000 0.852 129 L CB -0.640 41.474 42.059 0.093 0.000 1.213 129 L HN 0.016 nan 8.230 nan 0.000 0.491 130 T N 0.375 114.961 114.554 0.052 0.000 2.652 130 T HA -0.210 4.140 4.350 -0.000 0.000 0.267 130 T C 2.083 176.800 174.700 0.030 0.000 1.039 130 T CA 2.061 64.186 62.100 0.042 0.000 1.153 130 T CB -0.332 68.568 68.868 0.053 0.000 0.863 130 T HN 0.474 nan 8.240 nan 0.000 0.428 131 S N 2.675 118.385 115.700 0.017 0.000 2.370 131 S HA -0.237 4.233 4.470 -0.000 0.000 0.226 131 S C 2.231 176.843 174.600 0.020 0.000 1.033 131 S CA 1.923 60.131 58.200 0.013 0.000 1.011 131 S CB -0.702 62.497 63.200 -0.003 0.000 0.852 131 S HN 0.626 nan 8.310 nan 0.000 0.457 132 M N 1.229 120.835 119.600 0.009 0.000 2.175 132 M HA 0.212 4.692 4.480 -0.000 0.000 0.264 132 M C 2.105 178.444 176.300 0.065 0.000 1.063 132 M CA 1.481 56.791 55.300 0.017 0.000 1.119 132 M CB -0.751 31.824 32.600 -0.041 0.000 1.377 132 M HN 0.330 nan 8.290 nan 0.000 0.415 133 L N -0.012 121.247 121.223 0.061 0.000 1.988 133 L HA -0.179 4.161 4.340 -0.000 0.000 0.207 133 L C 2.069 178.989 176.870 0.083 0.000 1.071 133 L CA 1.733 56.628 54.840 0.092 0.000 0.744 133 L CB -0.392 41.706 42.059 0.064 0.000 0.893 133 L HN 0.579 nan 8.230 nan 0.000 0.433 134 C N -0.326 119.009 119.300 0.058 0.000 2.432 134 C HA -0.108 4.352 4.460 -0.000 0.000 0.280 134 C C 2.660 177.684 174.990 0.056 0.000 1.353 134 C CA 0.225 59.274 59.018 0.051 0.000 1.766 134 C CB -0.868 26.895 27.740 0.038 0.000 1.924 134 C HN 0.535 nan 8.230 nan 0.000 0.509 135 L N 0.441 121.701 121.223 0.061 0.000 2.109 135 L HA -0.128 4.212 4.340 -0.000 0.000 0.207 135 L C 2.665 179.584 176.870 0.082 0.000 1.086 135 L CA 1.479 56.358 54.840 0.065 0.000 0.760 135 L CB -0.564 41.530 42.059 0.060 0.000 0.910 135 L HN 0.380 nan 8.230 nan 0.000 0.437 136 T N -0.793 113.823 114.554 0.104 0.000 2.674 136 T HA -0.179 4.171 4.350 -0.000 0.000 0.265 136 T C 2.045 176.788 174.700 0.072 0.000 1.039 136 T CA 1.728 63.895 62.100 0.112 0.000 1.150 136 T CB -0.283 68.696 68.868 0.184 0.000 0.864 136 T HN 0.556 nan 8.240 nan 0.000 0.427 137 S N 1.494 117.233 115.700 0.065 0.000 2.356 137 S HA -0.038 4.431 4.470 -0.000 0.000 0.223 137 S C 2.420 177.052 174.600 0.055 0.000 1.032 137 S CA 1.327 59.556 58.200 0.048 0.000 1.005 137 S CB -1.301 61.924 63.200 0.042 0.000 0.867 137 S HN 0.527 nan 8.310 nan 0.000 0.449 138 G N 1.474 110.310 108.800 0.059 0.000 2.446 138 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.217 138 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.217 138 G C 1.516 176.470 174.900 0.089 0.000 1.168 138 G CA 1.505 46.641 45.100 0.061 0.000 0.771 138 G HN 0.549 nan 8.290 nan 0.000 0.551 139 T N 1.366 115.985 114.554 0.108 0.000 2.708 139 T HA -0.031 4.319 4.350 -0.000 0.000 0.266 139 T C 2.441 177.271 174.700 0.216 0.000 1.037 139 T CA 0.968 63.169 62.100 0.167 0.000 1.146 139 T CB -0.227 68.713 68.868 0.121 0.000 0.865 139 T HN 0.139 nan 8.240 nan 0.000 0.435 140 L N 0.872 122.171 121.223 0.127 0.000 2.083 140 L HA -0.107 4.233 4.340 -0.000 0.000 0.209 140 L C 2.363 179.316 176.870 0.138 0.000 1.083 140 L CA 1.382 56.291 54.840 0.115 0.000 0.752 140 L CB -0.670 41.417 42.059 0.048 0.000 0.899 140 L HN 0.363 nan 8.230 nan 0.000 0.433 141 N N -0.172 118.588 118.700 0.100 0.000 2.244 141 N HA -0.129 4.611 4.740 -0.000 0.000 0.183 141 N C 1.884 177.430 175.510 0.060 0.000 1.016 141 N CA 0.849 53.940 53.050 0.068 0.000 0.866 141 N CB -0.120 38.392 38.487 0.041 0.000 0.980 141 N HN 0.300 nan 8.380 nan 0.000 0.430 142 A N 0.389 123.259 122.820 0.082 0.000 2.070 142 A HA -0.028 4.292 4.320 -0.000 0.000 0.220 142 A C 0.359 177.797 177.584 -0.245 0.000 1.159 142 A CA 1.081 53.085 52.037 -0.055 0.000 0.656 142 A CB -0.212 18.764 19.000 -0.039 0.000 0.800 142 A HN 0.126 nan 8.150 nan 0.000 0.453 143 F N -1.254 118.698 119.950 0.003 0.000 2.541 143 F HA 0.569 5.096 4.527 0.000 0.000 0.331 143 F C 0.308 176.108 175.800 0.000 0.000 1.057 143 F CA -0.837 57.164 58.000 0.002 0.000 0.975 143 F CB 1.461 40.462 39.000 0.003 0.000 1.246 143 F HN 0.041 nan 8.300 nan 0.000 0.484 144 Q N 0.060 119.956 119.800 0.160 0.000 2.297 144 Q HA 0.321 4.661 4.340 -0.000 0.000 0.268 144 Q C -1.297 174.755 176.000 0.086 0.000 1.045 144 Q CA -0.902 54.954 55.803 0.088 0.000 0.861 144 Q CB 1.188 29.950 28.738 0.040 0.000 1.344 144 Q HN 0.376 nan 8.270 nan 0.000 0.452 145 D N 1.397 121.829 120.400 0.054 0.000 2.597 145 D HA -0.015 4.625 4.640 -0.000 0.000 0.228 145 D C -0.439 175.880 176.300 0.031 0.000 1.120 145 D CA 0.234 54.257 54.000 0.038 0.000 1.083 145 D CB 0.058 40.872 40.800 0.023 0.000 1.116 145 D HN 0.288 nan 8.370 nan 0.000 0.487 146 S N 1.680 117.404 115.700 0.040 0.000 2.548 146 S HA 0.159 4.629 4.470 -0.000 0.000 0.277 146 S C -1.359 173.252 174.600 0.019 0.000 1.315 146 S CA -1.328 56.891 58.200 0.031 0.000 1.050 146 S CB 1.340 64.565 63.200 0.042 0.000 0.918 146 S HN -0.011 nan 8.310 nan 0.000 0.497 147 P HA -0.011 nan 4.420 nan 0.000 0.223 147 P C 0.811 178.113 177.300 0.003 0.000 1.140 147 P CA 1.075 64.178 63.100 0.005 0.000 0.783 147 P CB -0.009 31.693 31.700 0.004 0.000 0.759 148 G N -2.378 106.425 108.800 0.006 0.000 3.274 148 G HA2 0.159 4.119 3.960 -0.000 0.000 0.250 148 G HA3 0.159 4.119 3.960 -0.000 0.000 0.250 148 G C -0.280 174.621 174.900 0.002 0.000 1.024 148 G CA -0.000 45.101 45.100 0.002 0.000 0.840 148 G HN 0.141 nan 8.290 nan 0.000 0.522 149 L N 3.288 124.515 121.223 0.008 0.000 2.268 149 L HA 0.545 4.884 4.340 -0.000 0.000 0.289 149 L C 0.516 177.379 176.870 -0.013 0.000 1.064 149 L CA -0.943 53.900 54.840 0.004 0.000 0.824 149 L CB 0.835 42.912 42.059 0.031 0.000 1.202 149 L HN 0.056 nan 8.230 nan 0.000 0.433 150 S N 4.347 120.031 115.700 -0.027 0.000 2.489 150 S HA 0.541 5.011 4.470 -0.000 0.000 0.277 150 S C -0.321 174.251 174.600 -0.048 0.000 1.230 150 S CA -0.771 57.410 58.200 -0.032 0.000 1.053 150 S CB 0.733 63.914 63.200 -0.031 0.000 0.955 150 S HN 0.613 nan 8.310 nan 0.000 0.488 151 K N 2.479 122.853 120.400 -0.043 0.000 2.274 151 K HA 0.529 4.849 4.320 -0.000 0.000 0.262 151 K C -0.880 175.704 176.600 -0.027 0.000 0.961 151 K CA -0.542 55.711 56.287 -0.058 0.000 0.833 151 K CB 1.931 34.401 32.500 -0.051 0.000 1.102 151 K HN 0.609 nan 8.250 nan 0.000 0.436 152 T N 1.582 116.124 114.554 -0.020 0.000 2.848 152 T HA 0.381 4.731 4.350 -0.000 0.000 0.285 152 T C -0.757 173.955 174.700 0.020 0.000 0.995 152 T CA -0.832 61.289 62.100 0.034 0.000 0.970 152 T CB 1.399 70.317 68.868 0.082 0.000 0.976 152 T HN 0.410 nan 8.240 nan 0.000 0.441 153 V N 0.937 120.869 119.914 0.030 0.000 2.540 153 V HA 0.935 5.054 4.120 -0.000 0.000 0.302 153 V C -0.702 175.499 176.094 0.179 0.000 1.035 153 V CA -0.846 61.494 62.300 0.066 0.000 0.873 153 V CB 1.571 33.382 31.823 -0.020 0.000 0.992 153 V HN 0.618 nan 8.190 nan 0.000 0.428 154 V N 4.447 124.494 119.914 0.221 0.000 2.540 154 V HA 0.512 4.632 4.120 -0.000 0.000 0.302 154 V C -0.100 176.095 176.094 0.167 0.000 1.035 154 V CA -0.527 61.887 62.300 0.191 0.000 0.873 154 V CB 1.715 33.578 31.823 0.067 0.000 0.992 154 V HN 1.074 nan 8.190 nan 0.000 0.428 155 N N 4.817 123.543 118.700 0.043 0.000 2.469 155 N HA 0.293 5.033 4.740 -0.000 0.000 0.253 155 N C -0.923 174.519 175.510 -0.114 0.000 0.970 155 N CA -0.756 52.154 53.050 -0.234 0.000 0.940 155 N CB 1.000 39.095 38.487 -0.652 0.000 1.128 155 N HN 0.493 nan 8.380 nan 0.000 0.503 156 I N 2.535 123.063 120.570 -0.070 0.000 2.421 156 I HA 0.010 4.180 4.170 -0.000 0.000 0.291 156 I C 1.118 177.149 176.117 -0.143 0.000 1.089 156 I CA 0.354 61.614 61.300 -0.067 0.000 1.354 156 I CB 0.168 38.156 38.000 -0.020 0.000 1.413 156 I HN 0.516 nan 8.210 nan 0.000 0.513 157 S N 4.680 120.264 115.700 -0.193 0.000 2.505 157 S HA 0.709 5.179 4.470 -0.000 0.000 0.273 157 S C -0.030 174.471 174.600 -0.165 0.000 1.123 157 S CA -0.260 57.831 58.200 -0.181 0.000 1.006 157 S CB 1.445 64.536 63.200 -0.182 0.000 1.243 157 S HN 0.720 nan 8.310 nan 0.000 0.498 158 S N -1.115 114.545 115.700 -0.065 0.000 2.595 158 S HA 0.339 4.809 4.470 -0.000 0.000 0.270 158 S C -0.115 174.557 174.600 0.120 0.000 1.145 158 S CA -0.400 57.798 58.200 -0.003 0.000 0.825 158 S CB 0.734 63.944 63.200 0.017 0.000 1.107 158 S HN 0.674 nan 8.310 nan 0.000 0.461 159 L N 2.543 123.824 121.223 0.097 0.000 2.191 159 L HA 0.130 4.470 4.340 -0.000 0.000 0.212 159 L C 2.157 179.042 176.870 0.026 0.000 1.103 159 L CA 2.103 57.003 54.840 0.100 0.000 0.769 159 L CB -0.814 41.317 42.059 0.120 0.000 0.908 159 L HN 0.818 nan 8.230 nan 0.000 0.438 160 C N -0.206 119.071 119.300 -0.038 0.000 2.430 160 C HA -0.003 4.457 4.460 -0.000 0.000 0.288 160 C C 2.863 177.845 174.990 -0.014 0.000 1.448 160 C CA 0.506 59.480 59.018 -0.072 0.000 1.784 160 C CB -2.058 25.681 27.740 -0.002 0.000 1.776 160 C HN 0.705 nan 8.230 nan 0.000 0.547 161 A N 0.109 122.916 122.820 -0.022 0.000 2.066 161 A HA 0.085 4.405 4.320 -0.000 0.000 0.218 161 A C 1.956 179.514 177.584 -0.044 0.000 1.157 161 A CA 1.156 53.178 52.037 -0.026 0.000 0.670 161 A CB -0.231 18.779 19.000 0.017 0.000 0.804 161 A HN 0.641 nan 8.150 nan 0.000 0.453 162 L N -2.015 119.168 121.223 -0.068 0.000 2.537 162 L HA 0.193 4.533 4.340 -0.000 0.000 0.224 162 L C 0.540 177.406 176.870 -0.006 0.000 1.065 162 L CA 0.170 54.963 54.840 -0.078 0.000 0.860 162 L CB 0.111 42.072 42.059 -0.163 0.000 1.086 162 L HN 0.285 nan 8.230 nan 0.000 0.482 163 Q N 1.001 120.832 119.800 0.051 0.000 2.356 163 Q HA 0.386 4.726 4.340 -0.000 0.000 0.270 163 Q C -2.506 173.606 176.000 0.185 0.000 1.058 163 Q CA -1.981 53.886 55.803 0.106 0.000 0.802 163 Q CB 2.747 31.574 28.738 0.149 0.000 1.303 163 Q HN -0.139 nan 8.270 nan 0.000 0.444 164 P HA 0.118 nan 4.420 nan 0.000 0.279 164 P C -1.468 175.960 177.300 0.213 0.000 1.239 164 P CA -0.103 63.097 63.100 0.166 0.000 0.789 164 P CB 0.638 32.387 31.700 0.081 0.000 0.933 165 Y N 1.128 121.368 120.300 -0.100 0.000 2.350 165 Y HA 0.269 4.818 4.550 -0.000 0.000 0.338 165 Y C 1.032 176.804 175.900 -0.214 0.000 0.961 165 Y CA -0.938 56.963 58.100 -0.332 0.000 1.100 165 Y CB 1.861 39.844 38.460 -0.794 0.000 1.179 165 Y HN 0.206 nan 8.280 nan 0.000 0.454 166 K N 1.747 122.074 120.400 -0.123 0.000 2.472 166 K HA 0.248 4.568 4.320 -0.000 0.000 0.280 166 K C 0.963 177.638 176.600 0.124 0.000 1.028 166 K CA 1.138 57.424 56.287 -0.001 0.000 1.045 166 K CB 0.121 32.595 32.500 -0.043 0.000 0.902 166 K HN 1.045 nan 8.250 nan 0.000 0.478 167 G N 2.860 111.803 108.800 0.238 0.000 2.199 167 G HA2 -0.195 3.764 3.960 -0.000 0.000 0.254 167 G HA3 -0.195 3.764 3.960 -0.000 0.000 0.254 167 G C -0.301 174.898 174.900 0.497 0.000 0.982 167 G CA -0.179 45.121 45.100 0.334 0.000 0.632 167 G HN 0.670 nan 8.290 nan 0.000 0.529 168 W N 1.832 123.199 121.300 0.111 0.000 2.817 168 W HA 0.618 5.278 4.660 -0.000 0.000 0.433 168 W C 1.645 178.229 176.519 0.109 0.000 0.838 168 W CA -1.028 56.375 57.345 0.096 0.000 2.356 168 W CB -0.315 29.233 29.460 0.146 0.000 1.216 168 W HN 0.261 nan 8.180 nan 0.000 0.793 169 G N 0.740 109.711 108.800 0.285 0.000 2.491 169 G HA2 -0.286 3.673 3.960 -0.000 0.000 0.218 169 G HA3 -0.286 3.673 3.960 -0.000 0.000 0.218 169 G C 1.467 176.444 174.900 0.129 0.000 1.180 169 G CA 1.052 46.292 45.100 0.234 0.000 0.774 169 G HN 0.253 nan 8.290 nan 0.000 0.562 170 L N -1.224 119.940 121.223 -0.099 0.000 2.017 170 L HA -0.094 4.246 4.340 -0.000 0.000 0.208 170 L C 2.610 179.385 176.870 -0.158 0.000 1.073 170 L CA 1.478 56.090 54.840 -0.380 0.000 0.745 170 L CB -0.581 40.819 42.059 -1.099 0.000 0.894 170 L HN 0.281 nan 8.230 nan 0.000 0.432 171 Y N 0.162 120.351 120.300 -0.184 0.000 2.145 171 Y HA -0.314 4.236 4.550 -0.001 0.000 0.286 171 Y C 2.736 178.738 175.900 0.171 0.000 1.145 171 Y CA 1.624 59.769 58.100 0.075 0.000 1.148 171 Y CB -0.543 37.928 38.460 0.018 0.000 0.981 171 Y HN 0.173 nan 8.280 nan 0.000 0.507 172 C N 0.043 119.502 119.300 0.264 0.000 2.432 172 C HA -0.157 4.303 4.460 -0.000 0.000 0.277 172 C C 3.059 178.115 174.990 0.110 0.000 1.249 172 C CA 1.241 60.351 59.018 0.153 0.000 1.725 172 C CB -1.774 26.100 27.740 0.223 0.000 2.028 172 C HN 0.726 nan 8.230 nan 0.000 0.477 173 A N 0.790 123.723 122.820 0.189 0.000 1.902 173 A HA 0.035 4.355 4.320 -0.000 0.000 0.217 173 A C 2.408 180.108 177.584 0.195 0.000 1.181 173 A CA 2.190 54.347 52.037 0.199 0.000 0.623 173 A CB -1.307 17.880 19.000 0.311 0.000 0.818 173 A HN 0.565 nan 8.150 nan 0.000 0.443 174 G N -0.330 108.674 108.800 0.339 0.000 2.418 174 G HA2 -0.213 3.746 3.960 -0.000 0.000 0.217 174 G HA3 -0.213 3.746 3.960 -0.000 0.000 0.217 174 G C 1.619 176.558 174.900 0.065 0.000 1.158 174 G CA 1.099 46.397 45.100 0.331 0.000 0.771 174 G HN 0.392 nan 8.290 nan 0.000 0.545 175 K N 0.981 121.342 120.400 -0.065 0.000 2.097 175 K HA 0.087 4.407 4.320 -0.000 0.000 0.205 175 K C 2.865 179.434 176.600 -0.052 0.000 1.050 175 K CA 1.135 57.339 56.287 -0.137 0.000 0.938 175 K CB -0.820 31.519 32.500 -0.268 0.000 0.718 175 K HN 0.266 nan 8.250 nan 0.000 0.442 176 A N 1.428 124.238 122.820 -0.016 0.000 1.902 176 A HA -0.092 4.228 4.320 -0.000 0.000 0.217 176 A C 2.411 179.992 177.584 -0.005 0.000 1.181 176 A CA 2.106 54.142 52.037 -0.002 0.000 0.623 176 A CB -0.586 18.421 19.000 0.013 0.000 0.818 176 A HN 0.293 nan 8.150 nan 0.000 0.443 177 A N -0.254 122.559 122.820 -0.011 0.000 1.898 177 A HA -0.136 4.183 4.320 -0.000 0.000 0.216 177 A C 2.233 179.802 177.584 -0.025 0.000 1.181 177 A CA 1.509 53.528 52.037 -0.030 0.000 0.620 177 A CB -0.440 18.521 19.000 -0.064 0.000 0.819 177 A HN 0.545 nan 8.150 nan 0.000 0.442 178 R N -0.309 120.163 120.500 -0.045 0.000 2.083 178 R HA -0.140 4.199 4.340 -0.000 0.000 0.237 178 R C 1.732 177.978 176.300 -0.090 0.000 1.137 178 R CA 1.678 57.715 56.100 -0.105 0.000 0.951 178 R CB -0.452 29.749 30.300 -0.164 0.000 0.851 178 R HN 0.455 nan 8.270 nan 0.000 0.434 179 D N 0.150 120.531 120.400 -0.031 0.000 2.117 179 D HA -0.176 4.464 4.640 -0.000 0.000 0.197 179 D C 1.703 178.055 176.300 0.087 0.000 0.987 179 D CA 1.154 55.181 54.000 0.046 0.000 0.829 179 D CB -0.094 40.760 40.800 0.090 0.000 0.961 179 D HN 0.028 nan 8.370 nan 0.000 0.460 180 M N -0.016 119.617 119.600 0.055 0.000 2.132 180 M HA -0.034 4.446 4.480 -0.000 0.000 0.263 180 M C 1.740 178.092 176.300 0.087 0.000 1.065 180 M CA 1.265 56.600 55.300 0.058 0.000 1.122 180 M CB -0.440 32.176 32.600 0.026 0.000 1.365 180 M HN 0.000 nan 8.290 nan 0.000 0.411 181 L N -1.298 119.981 121.223 0.093 0.000 2.042 181 L HA -0.265 4.074 4.340 -0.000 0.000 0.210 181 L C 2.272 179.301 176.870 0.264 0.000 1.076 181 L CA 1.317 56.244 54.840 0.144 0.000 0.749 181 L CB -0.873 41.270 42.059 0.139 0.000 0.893 181 L HN 0.273 nan 8.230 nan 0.000 0.432 182 Y N 0.137 120.449 120.300 0.021 0.000 2.373 182 Y HA -0.189 4.361 4.550 -0.001 0.000 0.293 182 Y C 2.705 178.627 175.900 0.037 0.000 1.129 182 Y CA 0.692 58.809 58.100 0.029 0.000 1.226 182 Y CB -0.526 37.951 38.460 0.029 0.000 1.000 182 Y HN 0.276 nan 8.280 nan 0.000 0.549 183 Q N -0.930 118.975 119.800 0.174 0.000 2.079 183 Q HA -0.140 4.199 4.340 -0.000 0.000 0.200 183 Q C 2.350 178.389 176.000 0.065 0.000 0.974 183 Q CA 1.710 57.575 55.803 0.104 0.000 0.840 183 Q CB -0.249 28.541 28.738 0.087 0.000 0.898 183 Q HN 0.283 nan 8.270 nan 0.000 0.430 184 V N 1.071 121.023 119.914 0.064 0.000 2.307 184 V HA -0.251 3.869 4.120 -0.000 0.000 0.245 184 V C 2.199 178.303 176.094 0.017 0.000 1.045 184 V CA 1.448 63.771 62.300 0.038 0.000 1.024 184 V CB -0.538 31.308 31.823 0.038 0.000 0.651 184 V HN 0.327 nan 8.190 nan 0.000 0.449 185 L N 1.139 122.364 121.223 0.004 0.000 2.012 185 L HA -0.131 4.209 4.340 -0.000 0.000 0.210 185 L C 2.452 179.288 176.870 -0.057 0.000 1.073 185 L CA 2.509 57.317 54.840 -0.054 0.000 0.748 185 L CB -1.019 40.945 42.059 -0.158 0.000 0.891 185 L HN 0.219 nan 8.230 nan 0.000 0.431 186 A N -0.486 122.307 122.820 -0.046 0.000 1.940 186 A HA -0.127 4.192 4.320 -0.000 0.000 0.219 186 A C 2.441 180.023 177.584 -0.003 0.000 1.176 186 A CA 1.983 54.008 52.037 -0.019 0.000 0.631 186 A CB -1.195 17.818 19.000 0.021 0.000 0.814 186 A HN 0.624 nan 8.150 nan 0.000 0.446 187 A N -0.481 122.342 122.820 0.006 0.000 1.929 187 A HA -0.107 4.212 4.320 -0.000 0.000 0.216 187 A C 1.932 179.516 177.584 0.000 0.000 1.176 187 A CA 1.491 53.533 52.037 0.008 0.000 0.628 187 A CB -0.400 18.609 19.000 0.014 0.000 0.816 187 A HN 0.632 nan 8.150 nan 0.000 0.444 188 E N -0.217 119.980 120.200 -0.004 0.000 2.107 188 E HA -0.064 4.286 4.350 -0.000 0.000 0.191 188 E C -0.128 176.465 176.600 -0.010 0.000 0.982 188 E CA 0.708 57.105 56.400 -0.006 0.000 0.809 188 E CB 0.091 29.788 29.700 -0.006 0.000 0.756 188 E HN 0.440 nan 8.360 nan 0.000 0.459 189 E N 0.411 120.600 120.200 -0.019 0.000 2.683 189 E HA 0.133 4.483 4.350 -0.000 0.000 0.224 189 E C -2.154 174.433 176.600 -0.021 0.000 1.046 189 E CA -1.773 54.614 56.400 -0.021 0.000 0.811 189 E CB 1.232 30.913 29.700 -0.030 0.000 1.296 189 E HN 0.067 nan 8.360 nan 0.000 0.421 190 P HA -0.159 nan 4.420 nan 0.000 0.221 190 P C 1.373 178.660 177.300 -0.022 0.000 1.145 190 P CA 1.117 64.207 63.100 -0.017 0.000 0.795 190 P CB 0.320 32.012 31.700 -0.014 0.000 0.775 191 S N -2.308 113.380 115.700 -0.021 0.000 2.558 191 S HA 0.061 4.530 4.470 -0.000 0.000 0.217 191 S C 0.703 175.288 174.600 -0.025 0.000 0.975 191 S CA -0.092 58.095 58.200 -0.022 0.000 0.912 191 S CB -0.749 62.442 63.200 -0.015 0.000 0.776 191 S HN -0.138 nan 8.310 nan 0.000 0.526 192 V N 3.282 123.180 119.914 -0.027 0.000 2.439 192 V HA 0.451 4.570 4.120 -0.000 0.000 0.282 192 V C 0.033 176.118 176.094 -0.016 0.000 1.039 192 V CA -0.888 61.394 62.300 -0.029 0.000 0.913 192 V CB 1.281 33.075 31.823 -0.048 0.000 0.983 192 V HN 0.320 nan 8.190 nan 0.000 0.460 193 R N 3.596 124.103 120.500 0.012 0.000 2.216 193 R HA 0.461 4.801 4.340 -0.000 0.000 0.332 193 R C -0.901 175.497 176.300 0.164 0.000 1.056 193 R CA -0.277 55.877 56.100 0.090 0.000 0.901 193 R CB 1.122 31.479 30.300 0.096 0.000 1.039 193 R HN 0.471 nan 8.270 nan 0.000 0.456 194 V N 5.148 125.177 119.914 0.192 0.000 2.459 194 V HA 0.449 4.569 4.120 -0.000 0.000 0.295 194 V C -0.395 175.819 176.094 0.200 0.000 1.029 194 V CA -0.928 61.427 62.300 0.092 0.000 0.874 194 V CB 1.732 33.513 31.823 -0.070 0.000 0.985 194 V HN 0.496 nan 8.190 nan 0.000 0.438 195 L N 4.161 125.440 121.223 0.094 0.000 2.436 195 L HA 0.710 5.050 4.340 -0.000 0.000 0.268 195 L C -0.326 176.574 176.870 0.050 0.000 0.974 195 L CA 0.263 55.045 54.840 -0.096 0.000 0.826 195 L CB 2.576 44.248 42.059 -0.645 0.000 1.291 195 L HN 0.575 nan 8.230 nan 0.000 0.406 196 S N 4.075 119.784 115.700 0.015 0.000 2.498 196 S HA 0.448 4.918 4.470 -0.000 0.000 0.324 196 S C -1.446 173.065 174.600 -0.148 0.000 1.071 196 S CA -0.204 57.974 58.200 -0.037 0.000 1.113 196 S CB 0.380 63.577 63.200 -0.004 0.000 0.976 196 S HN 0.483 nan 8.310 nan 0.000 0.462 197 Y N 3.133 123.275 120.300 -0.263 0.000 2.328 197 Y HA 0.624 5.174 4.550 -0.001 0.000 0.337 197 Y C -0.315 175.403 175.900 -0.304 0.000 0.966 197 Y CA -1.149 56.784 58.100 -0.278 0.000 1.136 197 Y CB 0.769 39.122 38.460 -0.177 0.000 1.170 197 Y HN 0.639 nan 8.280 nan 0.000 0.470 198 A N 9.200 131.489 122.820 -0.886 0.000 2.260 198 A HA 0.429 4.749 4.320 -0.000 0.000 0.312 198 A C -2.095 174.870 177.584 -1.031 0.000 1.321 198 A CA -1.651 49.971 52.037 -0.693 0.000 0.928 198 A CB 0.262 19.054 19.000 -0.346 0.000 1.158 198 A HN 0.693 nan 8.150 nan 0.000 0.542 199 P HA 0.102 nan 4.420 nan 0.000 0.237 199 P C 0.813 177.832 177.300 -0.467 0.000 1.178 199 P CA 1.418 64.060 63.100 -0.764 0.000 0.766 199 P CB -0.014 31.162 31.700 -0.874 0.000 0.876 200 G N 1.155 109.764 108.800 -0.318 0.000 2.710 200 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.668 200 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.668 200 G C -2.939 171.887 174.900 -0.123 0.000 1.320 200 G CA -0.664 44.325 45.100 -0.185 0.000 0.860 200 G HN 0.060 nan 8.290 nan 0.000 0.538 201 P HA 0.388 nan 4.420 nan 0.000 0.273 201 P C 0.305 177.581 177.300 -0.039 0.000 1.428 201 P CA -0.114 63.001 63.100 0.025 0.000 0.995 201 P CB 0.152 31.915 31.700 0.104 0.000 1.286 202 L N 2.674 123.861 121.223 -0.060 0.000 2.417 202 L HA 0.232 4.572 4.340 -0.000 0.000 0.268 202 L C 1.100 177.961 176.870 -0.014 0.000 1.158 202 L CA -0.249 54.558 54.840 -0.055 0.000 0.819 202 L CB 0.298 42.337 42.059 -0.034 0.000 1.112 202 L HN 0.242 nan 8.230 nan 0.000 0.458 203 D N 2.944 123.338 120.400 -0.009 0.000 2.517 203 D HA 0.155 4.795 4.640 -0.000 0.000 0.220 203 D C -0.599 175.706 176.300 0.009 0.000 1.158 203 D CA -0.085 53.917 54.000 0.004 0.000 0.992 203 D CB -0.126 40.678 40.800 0.005 0.000 1.058 203 D HN 0.644 nan 8.370 nan 0.000 0.516 204 N N 0.773 119.477 118.700 0.007 0.000 3.439 204 N HA 0.178 4.917 4.740 -0.000 0.000 0.313 204 N C 0.398 175.906 175.510 -0.004 0.000 1.598 204 N CA -0.515 52.539 53.050 0.008 0.000 0.830 204 N CB 0.276 38.777 38.487 0.022 0.000 1.849 204 N HN -0.248 nan 8.380 nan 0.000 0.598 205 D N 0.053 120.449 120.400 -0.008 0.000 2.104 205 D HA -0.150 4.490 4.640 -0.000 0.000 0.194 205 D C 1.514 177.788 176.300 -0.043 0.000 0.994 205 D CA 1.557 55.544 54.000 -0.022 0.000 0.830 205 D CB -0.153 40.635 40.800 -0.021 0.000 0.959 205 D HN 0.586 nan 8.370 nan 0.000 0.452 206 M N 0.163 119.732 119.600 -0.052 0.000 2.117 206 M HA -0.245 4.235 4.480 -0.000 0.000 0.262 206 M C 2.110 178.345 176.300 -0.109 0.000 1.065 206 M CA 1.442 56.681 55.300 -0.101 0.000 1.114 206 M CB 0.094 32.630 32.600 -0.106 0.000 1.361 206 M HN -0.140 nan 8.290 nan 0.000 0.408 207 Q N 0.563 120.330 119.800 -0.054 0.000 2.050 207 Q HA -0.259 4.080 4.340 -0.000 0.000 0.202 207 Q C 1.921 177.916 176.000 -0.008 0.000 0.980 207 Q CA 2.365 58.158 55.803 -0.016 0.000 0.840 207 Q CB -0.437 28.307 28.738 0.009 0.000 0.898 207 Q HN 0.684 nan 8.270 nan 0.000 0.424 208 Q N -0.734 119.057 119.800 -0.016 0.000 2.084 208 Q HA -0.189 4.151 4.340 -0.000 0.000 0.202 208 Q C 2.004 177.989 176.000 -0.025 0.000 0.978 208 Q CA 1.568 57.365 55.803 -0.011 0.000 0.844 208 Q CB -0.259 28.472 28.738 -0.012 0.000 0.898 208 Q HN 0.464 nan 8.270 nan 0.000 0.426 209 L N 0.734 121.922 121.223 -0.058 0.000 2.012 209 L HA -0.152 4.188 4.340 -0.000 0.000 0.210 209 L C 2.263 179.076 176.870 -0.094 0.000 1.073 209 L CA 2.403 57.193 54.840 -0.084 0.000 0.748 209 L CB -0.932 41.053 42.059 -0.124 0.000 0.891 209 L HN 0.265 nan 8.230 nan 0.000 0.431 210 A N -0.418 122.327 122.820 -0.126 0.000 1.877 210 A HA -0.268 4.051 4.320 -0.000 0.000 0.216 210 A C 2.551 180.193 177.584 0.096 0.000 1.186 210 A CA 1.910 53.896 52.037 -0.085 0.000 0.620 210 A CB -0.723 18.215 19.000 -0.103 0.000 0.822 210 A HN 0.540 nan 8.150 nan 0.000 0.443 211 R N -0.197 120.352 120.500 0.082 0.000 2.096 211 R HA -0.155 4.185 4.340 -0.000 0.000 0.235 211 R C 1.850 178.185 176.300 0.059 0.000 1.127 211 R CA 1.889 58.042 56.100 0.088 0.000 0.968 211 R CB -0.210 30.127 30.300 0.061 0.000 0.861 211 R HN 0.683 nan 8.270 nan 0.000 0.440 212 E N -1.235 118.982 120.200 0.029 0.000 2.250 212 E HA -0.053 4.297 4.350 -0.000 0.000 0.192 212 E C 1.340 177.949 176.600 0.016 0.000 0.986 212 E CA 1.389 57.799 56.400 0.018 0.000 0.849 212 E CB 0.533 30.234 29.700 0.002 0.000 0.797 212 E HN 0.493 nan 8.360 nan 0.000 0.482 213 T N -2.412 112.148 114.554 0.010 0.000 3.010 213 T HA 0.162 4.512 4.350 -0.000 0.000 0.257 213 T C 0.874 175.598 174.700 0.039 0.000 1.020 213 T CA -0.415 61.688 62.100 0.005 0.000 0.938 213 T CB 0.404 69.252 68.868 -0.034 0.000 1.049 213 T HN -0.219 nan 8.240 nan 0.000 0.522 214 S N 2.300 118.060 115.700 0.100 0.000 2.544 214 S HA 0.145 4.615 4.470 -0.000 0.000 0.290 214 S C 1.321 175.998 174.600 0.130 0.000 1.276 214 S CA -0.338 57.980 58.200 0.197 0.000 1.075 214 S CB 1.164 64.571 63.200 0.346 0.000 0.849 214 S HN 0.507 nan 8.310 nan 0.000 0.494 215 K N 2.773 123.247 120.400 0.124 0.000 2.057 215 K HA -0.146 4.173 4.320 -0.000 0.000 0.207 215 K C 0.397 177.035 176.600 0.063 0.000 1.049 215 K CA 1.199 57.533 56.287 0.079 0.000 0.931 215 K CB -0.053 32.493 32.500 0.077 0.000 0.714 215 K HN 0.663 nan 8.250 nan 0.000 0.440 216 D N 0.312 120.754 120.400 0.070 0.000 2.401 216 D HA 0.013 4.653 4.640 -0.000 0.000 0.254 216 D C -1.873 174.436 176.300 0.015 0.000 1.192 216 D CA -1.482 52.534 54.000 0.027 0.000 0.885 216 D CB 1.477 42.275 40.800 -0.003 0.000 1.147 216 D HN 0.006 nan 8.370 nan 0.000 0.478 217 P HA -0.133 nan 4.420 nan 0.000 0.215 217 P C 0.889 178.180 177.300 -0.016 0.000 1.157 217 P CA 0.938 64.037 63.100 -0.002 0.000 0.868 217 P CB 0.227 31.923 31.700 -0.006 0.000 0.788 218 E N -1.065 119.114 120.200 -0.035 0.000 2.072 218 E HA -0.168 4.182 4.350 -0.000 0.000 0.191 218 E C 1.823 178.379 176.600 -0.073 0.000 0.985 218 E CA 0.633 56.999 56.400 -0.056 0.000 0.801 218 E CB -0.643 29.013 29.700 -0.073 0.000 0.750 218 E HN -0.022 nan 8.360 nan 0.000 0.452 219 L N 1.139 122.311 121.223 -0.086 0.000 1.994 219 L HA -0.150 4.190 4.340 -0.000 0.000 0.208 219 L C 2.084 178.943 176.870 -0.019 0.000 1.071 219 L CA 1.788 56.563 54.840 -0.108 0.000 0.745 219 L CB -0.454 41.525 42.059 -0.133 0.000 0.892 219 L HN 0.005 nan 8.230 nan 0.000 0.431 220 R N -0.990 119.525 120.500 0.024 0.000 2.103 220 R HA -0.196 4.143 4.340 -0.000 0.000 0.242 220 R C 2.497 178.812 176.300 0.026 0.000 1.142 220 R CA 1.654 57.783 56.100 0.049 0.000 0.960 220 R CB -0.762 29.565 30.300 0.045 0.000 0.858 220 R HN 0.503 nan 8.270 nan 0.000 0.439 221 S N 0.642 116.344 115.700 0.003 0.000 2.359 221 S HA -0.165 4.305 4.470 -0.000 0.000 0.224 221 S C 1.728 176.324 174.600 -0.006 0.000 1.035 221 S CA 1.467 59.665 58.200 -0.004 0.000 1.018 221 S CB 0.045 63.236 63.200 -0.015 0.000 0.876 221 S HN 0.261 nan 8.310 nan 0.000 0.448 222 K N 0.524 120.911 120.400 -0.022 0.000 2.057 222 K HA -0.004 4.315 4.320 -0.000 0.000 0.207 222 K C 2.144 178.749 176.600 0.008 0.000 1.049 222 K CA 1.495 57.767 56.287 -0.025 0.000 0.931 222 K CB -0.368 32.092 32.500 -0.066 0.000 0.714 222 K HN 0.382 nan 8.250 nan 0.000 0.440 223 L N 1.041 122.283 121.223 0.032 0.000 2.046 223 L HA -0.220 4.120 4.340 -0.000 0.000 0.208 223 L C 2.554 179.454 176.870 0.050 0.000 1.077 223 L CA 1.343 56.223 54.840 0.067 0.000 0.747 223 L CB -0.509 41.620 42.059 0.115 0.000 0.896 223 L HN 0.263 nan 8.230 nan 0.000 0.432 224 Q N 0.103 119.925 119.800 0.037 0.000 2.084 224 Q HA -0.269 4.071 4.340 -0.000 0.000 0.202 224 Q C 2.260 178.273 176.000 0.022 0.000 0.978 224 Q CA 1.684 57.504 55.803 0.028 0.000 0.844 224 Q CB -0.123 28.627 28.738 0.021 0.000 0.898 224 Q HN 0.368 nan 8.270 nan 0.000 0.426 225 K N 0.883 121.293 120.400 0.016 0.000 2.057 225 K HA -0.146 4.173 4.320 -0.000 0.000 0.207 225 K C 2.037 178.648 176.600 0.019 0.000 1.049 225 K CA 0.842 57.136 56.287 0.012 0.000 0.931 225 K CB -0.067 32.434 32.500 0.002 0.000 0.714 225 K HN 0.148 nan 8.250 nan 0.000 0.440 226 L N 0.998 122.237 121.223 0.026 0.000 2.013 226 L HA -0.258 4.082 4.340 -0.000 0.000 0.212 226 L C 2.724 179.616 176.870 0.037 0.000 1.073 226 L CA 1.756 56.617 54.840 0.036 0.000 0.753 226 L CB -0.477 41.612 42.059 0.051 0.000 0.890 226 L HN 0.297 nan 8.230 nan 0.000 0.432 227 K N 0.183 120.603 120.400 0.034 0.000 2.001 227 K HA -0.193 4.127 4.320 -0.000 0.000 0.208 227 K C 2.364 178.979 176.600 0.025 0.000 1.048 227 K CA 1.834 58.139 56.287 0.030 0.000 0.932 227 K CB -0.094 32.422 32.500 0.027 0.000 0.715 227 K HN 0.334 nan 8.250 nan 0.000 0.437 228 S N 0.751 116.464 115.700 0.021 0.000 2.383 228 S HA -0.165 4.305 4.470 -0.000 0.000 0.229 228 S C 1.293 175.905 174.600 0.019 0.000 1.030 228 S CA 1.676 59.886 58.200 0.018 0.000 1.002 228 S CB -0.454 62.755 63.200 0.014 0.000 0.829 228 S HN 0.327 nan 8.310 nan 0.000 0.467 229 D N 1.575 121.987 120.400 0.021 0.000 2.363 229 D HA 0.246 4.886 4.640 -0.000 0.000 0.226 229 D C 1.387 177.704 176.300 0.030 0.000 1.020 229 D CA 0.828 54.841 54.000 0.022 0.000 0.892 229 D CB -0.549 40.263 40.800 0.020 0.000 0.900 229 D HN 0.646 nan 8.370 nan 0.000 0.531 230 G N 0.574 109.393 108.800 0.032 0.000 2.221 230 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.265 230 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.265 230 G C 0.905 175.836 174.900 0.051 0.000 1.041 230 G CA 0.437 45.560 45.100 0.037 0.000 0.807 230 G HN 0.486 nan 8.290 nan 0.000 0.502 231 A N -0.738 122.115 122.820 0.055 0.000 2.308 231 A HA 0.657 4.977 4.320 -0.000 0.000 0.217 231 A C 1.229 178.869 177.584 0.093 0.000 1.216 231 A CA 0.083 52.167 52.037 0.080 0.000 0.864 231 A CB 0.202 19.242 19.000 0.066 0.000 0.902 231 A HN 0.596 nan 8.150 nan 0.000 0.499 232 L N 0.836 122.096 121.223 0.061 0.000 2.397 232 L HA 0.218 4.558 4.340 -0.000 0.000 0.271 232 L C -0.256 176.618 176.870 0.007 0.000 1.148 232 L CA -0.481 54.383 54.840 0.040 0.000 0.825 232 L CB 1.347 43.421 42.059 0.026 0.000 1.117 232 L HN -0.017 nan 8.230 nan 0.000 0.456 233 V N 1.624 121.498 119.914 -0.066 0.000 2.498 233 V HA 0.033 4.153 4.120 -0.000 0.000 0.279 233 V C 0.077 176.097 176.094 -0.122 0.000 1.048 233 V CA -0.517 61.672 62.300 -0.185 0.000 0.967 233 V CB 1.435 32.930 31.823 -0.548 0.000 0.988 233 V HN 0.715 nan 8.190 nan 0.000 0.473 234 D N 2.883 123.240 120.400 -0.073 0.000 2.424 234 D HA 0.055 4.695 4.640 -0.000 0.000 0.244 234 D C 1.047 177.341 176.300 -0.010 0.000 1.134 234 D CA -0.064 53.924 54.000 -0.021 0.000 0.881 234 D CB 1.120 41.925 40.800 0.008 0.000 1.191 234 D HN 0.577 nan 8.370 nan 0.000 0.445 235 C N 3.068 122.387 119.300 0.032 0.000 2.401 235 C HA -0.064 4.396 4.460 -0.000 0.000 0.276 235 C C 2.562 177.598 174.990 0.077 0.000 1.233 235 C CA 1.147 60.228 59.018 0.105 0.000 1.753 235 C CB -1.291 26.506 27.740 0.093 0.000 2.029 235 C HN 0.885 nan 8.230 nan 0.000 0.478 236 G N -0.220 108.594 108.800 0.024 0.000 2.402 236 G HA2 -0.184 3.775 3.960 -0.000 0.000 0.216 236 G HA3 -0.184 3.775 3.960 -0.000 0.000 0.216 236 G C 1.660 176.592 174.900 0.052 0.000 1.162 236 G CA 1.585 46.689 45.100 0.006 0.000 0.777 236 G HN 0.512 nan 8.290 nan 0.000 0.539 237 T N 0.627 115.226 114.554 0.076 0.000 2.684 237 T HA -0.154 4.196 4.350 -0.000 0.000 0.267 237 T C 2.647 177.503 174.700 0.259 0.000 1.036 237 T CA 1.682 63.868 62.100 0.143 0.000 1.148 237 T CB -0.342 68.605 68.868 0.131 0.000 0.863 237 T HN 0.316 nan 8.240 nan 0.000 0.436 238 S N 0.675 116.493 115.700 0.196 0.000 2.368 238 S HA -0.009 4.461 4.470 -0.000 0.000 0.224 238 S C 2.406 177.315 174.600 0.515 0.000 1.029 238 S CA 1.165 59.587 58.200 0.369 0.000 0.988 238 S CB -0.528 62.763 63.200 0.151 0.000 0.838 238 S HN 0.510 nan 8.310 nan 0.000 0.462 239 A N 0.820 123.838 122.820 0.330 0.000 1.940 239 A HA -0.179 4.141 4.320 -0.000 0.000 0.219 239 A C 2.132 179.729 177.584 0.022 0.000 1.176 239 A CA 1.864 53.907 52.037 0.009 0.000 0.631 239 A CB -0.878 17.940 19.000 -0.302 0.000 0.814 239 A HN 0.712 nan 8.150 nan 0.000 0.446 240 Q N -0.625 119.214 119.800 0.064 0.000 2.084 240 Q HA -0.245 4.094 4.340 -0.000 0.000 0.202 240 Q C 2.099 178.126 176.000 0.044 0.000 0.978 240 Q CA 1.971 57.799 55.803 0.042 0.000 0.844 240 Q CB -0.099 28.676 28.738 0.062 0.000 0.898 240 Q HN 0.504 nan 8.270 nan 0.000 0.426 241 K N 0.464 120.938 120.400 0.123 0.000 2.057 241 K HA -0.179 4.141 4.320 -0.000 0.000 0.207 241 K C 1.871 178.415 176.600 -0.093 0.000 1.049 241 K CA 1.179 57.507 56.287 0.069 0.000 0.931 241 K CB -0.613 32.015 32.500 0.213 0.000 0.714 241 K HN 0.265 nan 8.250 nan 0.000 0.440 242 L N 0.612 121.698 121.223 -0.228 0.000 2.046 242 L HA -0.046 4.294 4.340 -0.000 0.000 0.208 242 L C 1.927 178.652 176.870 -0.241 0.000 1.077 242 L CA 1.648 56.171 54.840 -0.527 0.000 0.747 242 L CB -0.496 41.233 42.059 -0.550 0.000 0.896 242 L HN 0.278 nan 8.230 nan 0.000 0.432 243 L N -0.604 120.543 121.223 -0.128 0.000 2.083 243 L HA -0.129 4.211 4.340 -0.000 0.000 0.209 243 L C 2.535 179.377 176.870 -0.047 0.000 1.083 243 L CA 1.214 56.008 54.840 -0.076 0.000 0.752 243 L CB -1.420 40.605 42.059 -0.056 0.000 0.899 243 L HN 0.485 nan 8.230 nan 0.000 0.433 244 G N 0.113 108.887 108.800 -0.043 0.000 2.418 244 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.217 244 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.217 244 G C 1.633 176.532 174.900 -0.001 0.000 1.158 244 G CA 0.494 45.583 45.100 -0.018 0.000 0.771 244 G HN 0.216 nan 8.290 nan 0.000 0.545 245 L N -0.086 121.122 121.223 -0.025 0.000 2.046 245 L HA -0.028 4.311 4.340 -0.000 0.000 0.208 245 L C 2.927 179.882 176.870 0.142 0.000 1.077 245 L CA 0.665 55.529 54.840 0.040 0.000 0.747 245 L CB -0.414 41.600 42.059 -0.075 0.000 0.896 245 L HN 0.191 nan 8.230 nan 0.000 0.432 246 L N -0.880 120.380 121.223 0.062 0.000 2.083 246 L HA -0.225 4.115 4.340 -0.000 0.000 0.209 246 L C 2.688 179.615 176.870 0.096 0.000 1.083 246 L CA 1.267 56.182 54.840 0.125 0.000 0.752 246 L CB -0.499 41.579 42.059 0.031 0.000 0.899 246 L HN 0.364 nan 8.230 nan 0.000 0.433 247 Q N 0.045 119.871 119.800 0.045 0.000 2.046 247 Q HA -0.193 4.146 4.340 -0.000 0.000 0.200 247 Q C 2.254 178.270 176.000 0.027 0.000 0.975 247 Q CA 1.357 57.175 55.803 0.025 0.000 0.836 247 Q CB -0.017 28.726 28.738 0.008 0.000 0.896 247 Q HN 0.434 nan 8.270 nan 0.000 0.428 248 K N 0.533 120.956 120.400 0.039 0.000 2.057 248 K HA -0.158 4.161 4.320 -0.000 0.000 0.207 248 K C 0.370 176.975 176.600 0.007 0.000 1.049 248 K CA 1.043 57.346 56.287 0.027 0.000 0.931 248 K CB -0.052 32.472 32.500 0.040 0.000 0.714 248 K HN 0.098 nan 8.250 nan 0.000 0.440 249 D N 0.189 120.613 120.400 0.040 0.000 2.699 249 D HA -0.122 4.518 4.640 -0.000 0.000 0.239 249 D C 0.123 176.273 176.300 -0.251 0.000 1.136 249 D CA 1.248 55.182 54.000 -0.110 0.000 0.668 249 D CB -1.008 39.727 40.800 -0.108 0.000 1.060 249 D HN 0.461 nan 8.370 nan 0.000 0.429 250 T N -2.628 111.844 114.554 -0.137 0.000 3.044 250 T HA 0.256 4.606 4.350 -0.000 0.000 0.260 250 T C 0.975 175.614 174.700 -0.102 0.000 1.019 250 T CA -0.328 61.698 62.100 -0.124 0.000 0.921 250 T CB -0.464 68.391 68.868 -0.023 0.000 1.053 250 T HN 0.292 nan 8.240 nan 0.000 0.533 251 F N 2.083 122.039 119.950 0.010 0.000 2.450 251 F HA 0.649 5.175 4.527 -0.001 0.000 0.339 251 F C 0.436 176.249 175.800 0.022 0.000 1.146 251 F CA -1.749 56.264 58.000 0.021 0.000 1.267 251 F CB 0.328 39.346 39.000 0.029 0.000 1.178 251 F HN -0.088 nan 8.300 nan 0.000 0.585 252 Q N 2.296 122.235 119.800 0.231 0.000 2.296 252 Q HA 0.189 4.529 4.340 -0.000 0.000 0.262 252 Q C -0.144 176.016 176.000 0.267 0.000 0.981 252 Q CA -0.000 55.890 55.803 0.145 0.000 0.905 252 Q CB 1.026 29.835 28.738 0.118 0.000 1.186 252 Q HN 0.853 nan 8.270 nan 0.000 0.399 253 S N 3.253 119.050 115.700 0.161 0.000 2.537 253 S HA 0.407 4.876 4.470 -0.000 0.000 0.286 253 S C 0.938 175.637 174.600 0.164 0.000 1.299 253 S CA 1.004 59.328 58.200 0.206 0.000 1.067 253 S CB -0.394 62.857 63.200 0.085 0.000 0.864 253 S HN 1.230 nan 8.310 nan 0.000 0.494 254 G N 2.785 111.692 108.800 0.179 0.000 2.195 254 G HA2 -0.150 3.809 3.960 -0.000 0.000 0.246 254 G HA3 -0.150 3.809 3.960 -0.000 0.000 0.246 254 G C 0.280 175.275 174.900 0.159 0.000 0.984 254 G CA 0.094 45.282 45.100 0.147 0.000 0.633 254 G HN 1.346 nan 8.290 nan 0.000 0.525 255 A N -0.188 122.735 122.820 0.172 0.000 2.386 255 A HA 0.621 4.941 4.320 -0.000 0.000 0.248 255 A C 0.065 177.741 177.584 0.153 0.000 1.082 255 A CA 0.591 52.725 52.037 0.163 0.000 0.789 255 A CB 0.286 19.390 19.000 0.173 0.000 1.025 255 A HN 1.292 nan 8.150 nan 0.000 0.490 256 H N 0.621 119.729 119.070 0.064 0.000 2.597 256 H HA 0.549 5.105 4.556 -0.000 0.000 0.303 256 H C -1.146 174.209 175.328 0.045 0.000 1.057 256 H CA -0.374 55.698 56.048 0.040 0.000 1.261 256 H CB 0.739 30.515 29.762 0.024 0.000 1.397 256 H HN 0.320 nan 8.280 nan 0.000 0.461 257 V N 5.256 125.117 119.914 -0.087 0.000 2.495 257 V HA 0.158 4.277 4.120 -0.000 0.000 0.298 257 V C -0.112 175.937 176.094 -0.074 0.000 1.031 257 V CA -0.781 61.539 62.300 0.033 0.000 0.871 257 V CB 1.676 33.550 31.823 0.085 0.000 0.988 257 V HN 0.874 nan 8.190 nan 0.000 0.432 258 D N 1.567 121.987 120.400 0.034 0.000 2.217 258 D HA 0.320 4.959 4.640 -0.000 0.000 0.248 258 D C 0.715 177.031 176.300 0.027 0.000 1.008 258 D CA -0.534 53.454 54.000 -0.019 0.000 0.914 258 D CB 1.319 42.212 40.800 0.154 0.000 1.182 258 D HN 0.373 nan 8.370 nan 0.000 0.451 259 F N 2.259 122.066 119.950 -0.239 0.000 2.154 259 F HA -0.228 4.299 4.527 -0.000 0.000 0.301 259 F C 0.831 176.522 175.800 -0.183 0.000 1.087 259 F CA 1.559 59.448 58.000 -0.186 0.000 1.274 259 F CB -0.180 38.580 39.000 -0.400 0.000 1.009 259 F HN 0.508 nan 8.300 nan 0.000 0.485 260 Y N 0.496 120.845 120.300 0.082 0.000 2.578 260 Y HA 0.036 4.586 4.550 -0.000 0.000 0.297 260 Y C 1.074 176.953 175.900 -0.035 0.000 1.176 260 Y CA -0.235 57.861 58.100 -0.007 0.000 1.315 260 Y CB -0.934 37.593 38.460 0.112 0.000 1.031 260 Y HN -0.025 nan 8.280 nan 0.000 0.524 261 D N 0.000 120.450 120.400 0.084 0.000 6.856 261 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 261 D CA 0.000 54.043 54.000 0.072 0.000 0.868 261 D CB 0.000 40.853 40.800 0.088 0.000 0.688 261 D HN 0.000 nan 8.370 nan 0.000 0.683