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 1nas_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 52.038 52.037 0.001 0.000 0.836 3 A CB 0.000 19.002 19.000 0.003 0.000 0.831 4 D N 1.092 121.490 120.400 -0.002 0.000 2.405 4 D HA 0.485 5.125 4.640 -0.000 0.000 0.264 4 D C 0.502 176.800 176.300 -0.004 0.000 1.240 4 D CA 0.978 54.976 54.000 -0.003 0.000 0.893 4 D CB 0.984 41.782 40.800 -0.003 0.000 1.198 4 D HN 1.278 nan 8.370 nan 0.000 0.514 5 G N 0.524 109.321 108.800 -0.005 0.000 2.781 5 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.683 5 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.683 5 G C 0.239 175.135 174.900 -0.007 0.000 1.390 5 G CA -0.734 44.362 45.100 -0.007 0.000 0.850 5 G HN 0.412 nan 8.290 nan 0.000 0.557 6 L N 1.616 122.833 121.223 -0.010 0.000 2.693 6 L HA 0.479 4.819 4.340 -0.000 0.000 0.235 6 L C 1.853 178.716 176.870 -0.012 0.000 1.127 6 L CA 0.713 55.547 54.840 -0.010 0.000 0.914 6 L CB -0.550 41.501 42.059 -0.013 0.000 1.193 6 L HN 2.140 nan 8.230 nan 0.000 0.502 7 G N 0.035 108.829 108.800 -0.010 0.000 2.642 7 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.231 7 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.231 7 G C -0.237 174.657 174.900 -0.010 0.000 1.338 7 G CA -0.308 44.786 45.100 -0.009 0.000 0.883 7 G HN 0.160 nan 8.290 nan 0.000 0.570 8 C N 1.815 121.111 119.300 -0.007 0.000 2.464 8 C HA 0.799 5.258 4.460 -0.000 0.000 0.370 8 C C 0.954 175.938 174.990 -0.010 0.000 1.267 8 C CA 1.129 60.145 59.018 -0.004 0.000 1.781 8 C CB -1.455 26.287 27.740 0.003 0.000 2.431 8 C HN 2.091 nan 8.230 nan 0.000 0.556 9 A N 4.810 127.621 122.820 -0.014 0.000 2.569 9 A HA 0.820 5.139 4.320 -0.000 0.000 0.290 9 A C -1.413 176.153 177.584 -0.029 0.000 1.136 9 A CA -0.438 51.579 52.037 -0.033 0.000 0.710 9 A CB 1.349 20.323 19.000 -0.042 0.000 1.303 9 A HN 0.735 nan 8.150 nan 0.000 0.413 10 V N 0.282 120.154 119.914 -0.069 0.000 2.378 10 V HA 0.426 4.546 4.120 -0.000 0.000 0.288 10 V C -0.739 175.303 176.094 -0.086 0.000 1.016 10 V CA -0.422 61.846 62.300 -0.054 0.000 0.840 10 V CB 0.770 32.553 31.823 -0.067 0.000 0.994 10 V HN 0.935 nan 8.190 nan 0.000 0.431 11 C N 5.121 124.399 119.300 -0.038 0.000 2.379 11 C HA 0.744 5.204 4.460 -0.000 0.000 0.323 11 C C 0.070 175.054 174.990 -0.010 0.000 1.262 11 C CA -0.834 58.163 59.018 -0.034 0.000 1.581 11 C CB 1.292 29.016 27.740 -0.027 0.000 2.221 11 C HN 0.611 nan 8.230 nan 0.000 0.497 12 V N 4.558 124.469 119.914 -0.006 0.000 2.409 12 V HA 0.574 4.694 4.120 -0.000 0.000 0.291 12 V C -0.546 175.558 176.094 0.017 0.000 1.020 12 V CA -0.359 61.951 62.300 0.017 0.000 0.848 12 V CB 1.385 33.228 31.823 0.034 0.000 0.990 12 V HN 0.673 nan 8.190 nan 0.000 0.430 13 L N 5.838 127.071 121.223 0.016 0.000 2.376 13 L HA 0.783 5.122 4.340 -0.000 0.000 0.275 13 L C 0.288 177.170 176.870 0.021 0.000 0.987 13 L CA 0.195 55.045 54.840 0.016 0.000 0.828 13 L CB 2.160 44.218 42.059 -0.001 0.000 1.249 13 L HN 0.831 nan 8.230 nan 0.000 0.409 14 T N 0.827 115.400 114.554 0.031 0.000 2.934 14 T HA 0.630 4.979 4.350 -0.000 0.000 0.283 14 T C 0.794 175.514 174.700 0.033 0.000 1.005 14 T CA -0.164 61.953 62.100 0.028 0.000 1.041 14 T CB 1.386 70.270 68.868 0.028 0.000 1.042 14 T HN 1.626 nan 8.240 nan 0.000 0.505 15 G N 0.188 109.003 108.800 0.026 0.000 2.295 15 G HA2 -0.030 3.929 3.960 -0.000 0.000 0.287 15 G HA3 -0.030 3.929 3.960 -0.000 0.000 0.287 15 G C 0.739 175.655 174.900 0.028 0.000 1.055 15 G CA 0.075 45.194 45.100 0.031 0.000 0.922 15 G HN 1.464 nan 8.290 nan 0.000 0.503 16 A N -0.289 122.538 122.820 0.012 0.000 2.218 16 A HA 0.421 4.740 4.320 -0.000 0.000 0.209 16 A C 2.457 180.037 177.584 -0.007 0.000 1.168 16 A CA 1.771 53.806 52.037 -0.003 0.000 0.804 16 A CB -0.286 18.709 19.000 -0.009 0.000 0.834 16 A HN 1.624 nan 8.150 nan 0.000 0.482 17 S N -0.305 115.395 115.700 -0.001 0.000 2.387 17 S HA 0.090 4.559 4.470 -0.000 0.000 0.226 17 S C 1.050 175.649 174.600 -0.003 0.000 1.026 17 S CA 0.259 58.457 58.200 -0.003 0.000 0.972 17 S CB -0.007 63.192 63.200 -0.002 0.000 0.814 17 S HN 0.580 nan 8.310 nan 0.000 0.477 18 R N -0.727 119.776 120.500 0.005 0.000 2.885 18 R HA 0.603 4.943 4.340 -0.000 0.000 0.260 18 R C 0.967 177.283 176.300 0.026 0.000 1.107 18 R CA -0.559 55.546 56.100 0.009 0.000 0.978 18 R CB 0.360 30.665 30.300 0.008 0.000 1.227 18 R HN 0.274 nan 8.270 nan 0.000 0.473 19 G N 1.140 109.959 108.800 0.032 0.000 2.652 19 G HA2 -0.429 3.531 3.960 -0.000 0.000 0.318 19 G HA3 -0.429 3.531 3.960 -0.000 0.000 0.318 19 G C 0.474 175.433 174.900 0.098 0.000 1.295 19 G CA 1.031 46.171 45.100 0.067 0.000 0.999 19 G HN 0.571 nan 8.290 nan 0.000 0.548 20 F N 2.648 122.595 119.950 -0.005 0.000 2.095 20 F HA 0.057 4.583 4.527 -0.000 0.000 0.298 20 F C 2.784 178.587 175.800 0.006 0.000 1.104 20 F CA 2.972 60.974 58.000 0.003 0.000 1.232 20 F CB -0.811 38.199 39.000 0.017 0.000 0.987 20 F HN 0.554 nan 8.300 nan 0.000 0.475 21 G N -0.311 108.519 108.800 0.048 0.000 2.440 21 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.218 21 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.218 21 G C 1.711 176.546 174.900 -0.109 0.000 1.154 21 G CA 0.998 46.068 45.100 -0.050 0.000 0.767 21 G HN 0.294 nan 8.290 nan 0.000 0.552 22 R N 1.144 121.605 120.500 -0.064 0.000 2.075 22 R HA 0.132 4.472 4.340 -0.000 0.000 0.232 22 R C 2.728 178.970 176.300 -0.097 0.000 1.126 22 R CA 1.793 57.855 56.100 -0.062 0.000 0.963 22 R CB -0.909 29.373 30.300 -0.030 0.000 0.858 22 R HN 0.241 nan 8.270 nan 0.000 0.435 23 A N 0.172 122.914 122.820 -0.130 0.000 1.969 23 A HA -0.054 4.266 4.320 -0.000 0.000 0.218 23 A C 2.005 179.461 177.584 -0.214 0.000 1.169 23 A CA 1.260 53.210 52.037 -0.146 0.000 0.635 23 A CB -0.543 18.380 19.000 -0.128 0.000 0.810 23 A HN 0.360 nan 8.150 nan 0.000 0.445 24 L N -0.385 120.634 121.223 -0.339 0.000 2.109 24 L HA 0.072 4.412 4.340 -0.000 0.000 0.207 24 L C 2.611 179.367 176.870 -0.191 0.000 1.086 24 L CA 1.842 56.472 54.840 -0.350 0.000 0.760 24 L CB -0.836 40.900 42.059 -0.538 0.000 0.910 24 L HN 0.329 nan 8.230 nan 0.000 0.437 25 A N 1.148 123.881 122.820 -0.146 0.000 1.869 25 A HA -0.188 4.132 4.320 -0.000 0.000 0.218 25 A C 0.078 177.619 177.584 -0.072 0.000 1.203 25 A CA 2.412 54.395 52.037 -0.090 0.000 0.638 25 A CB -2.366 16.595 19.000 -0.066 0.000 0.831 25 A HN 0.518 nan 8.150 nan 0.000 0.450 26 P HA -0.170 nan 4.420 nan 0.000 0.218 26 P C 1.246 178.515 177.300 -0.051 0.000 1.149 26 P CA 1.438 64.508 63.100 -0.050 0.000 0.817 26 P CB -0.219 31.454 31.700 -0.044 0.000 0.785 27 Q N -0.628 119.132 119.800 -0.066 0.000 2.079 27 Q HA -0.124 4.216 4.340 -0.000 0.000 0.200 27 Q C 2.319 178.285 176.000 -0.055 0.000 0.974 27 Q CA 0.934 56.701 55.803 -0.059 0.000 0.840 27 Q CB -0.730 27.964 28.738 -0.074 0.000 0.898 27 Q HN 0.165 nan 8.270 nan 0.000 0.430 28 L N 0.988 122.170 121.223 -0.068 0.000 2.046 28 L HA -0.113 4.227 4.340 -0.000 0.000 0.208 28 L C 2.208 179.053 176.870 -0.041 0.000 1.077 28 L CA 2.048 56.853 54.840 -0.058 0.000 0.747 28 L CB -0.867 41.152 42.059 -0.067 0.000 0.896 28 L HN 0.116 nan 8.230 nan 0.000 0.432 29 A N -0.211 122.586 122.820 -0.039 0.000 1.908 29 A HA -0.250 4.070 4.320 -0.000 0.000 0.218 29 A C 2.364 179.934 177.584 -0.023 0.000 1.181 29 A CA 1.912 53.932 52.037 -0.028 0.000 0.627 29 A CB -0.614 18.370 19.000 -0.027 0.000 0.818 29 A HN 0.538 nan 8.150 nan 0.000 0.445 30 R N -0.634 119.851 120.500 -0.025 0.000 2.241 30 R HA 0.006 4.345 4.340 -0.000 0.000 0.224 30 R C 1.247 177.536 176.300 -0.017 0.000 1.101 30 R CA 1.079 57.168 56.100 -0.020 0.000 0.995 30 R CB -0.345 29.943 30.300 -0.020 0.000 0.870 30 R HN 0.524 nan 8.270 nan 0.000 0.463 31 L N 0.337 121.548 121.223 -0.020 0.000 2.616 31 L HA 0.195 4.535 4.340 -0.000 0.000 0.229 31 L C 0.305 177.166 176.870 -0.015 0.000 1.110 31 L CA -0.175 54.655 54.840 -0.017 0.000 0.884 31 L CB 0.150 42.197 42.059 -0.020 0.000 1.115 31 L HN 0.038 nan 8.230 nan 0.000 0.481 32 L N -0.381 120.833 121.223 -0.016 0.000 2.334 32 L HA 0.293 4.633 4.340 -0.000 0.000 0.277 32 L C 0.467 177.332 176.870 -0.009 0.000 1.075 32 L CA -0.234 54.598 54.840 -0.013 0.000 0.804 32 L CB 1.488 43.538 42.059 -0.014 0.000 1.174 32 L HN -0.021 nan 8.230 nan 0.000 0.438 33 S N 2.262 117.958 115.700 -0.007 0.000 2.592 33 S HA 0.267 4.737 4.470 -0.000 0.000 0.271 33 S C -2.242 172.356 174.600 -0.002 0.000 1.326 33 S CA -0.935 57.262 58.200 -0.004 0.000 1.024 33 S CB 0.835 64.033 63.200 -0.003 0.000 0.921 33 S HN 0.392 nan 8.310 nan 0.000 0.527 34 P HA 0.189 nan 4.420 nan 0.000 0.266 34 P C 0.927 178.229 177.300 0.003 0.000 1.195 34 P CA 0.992 64.092 63.100 0.001 0.000 0.768 34 P CB 0.256 31.956 31.700 0.001 0.000 0.838 35 G N 1.084 109.887 108.800 0.005 0.000 2.234 35 G HA2 -0.231 3.728 3.960 -0.000 0.000 0.235 35 G HA3 -0.231 3.728 3.960 -0.000 0.000 0.235 35 G C 0.514 175.422 174.900 0.012 0.000 0.997 35 G CA 0.004 45.110 45.100 0.009 0.000 0.623 35 G HN 0.583 nan 8.290 nan 0.000 0.514 36 S N -0.449 115.255 115.700 0.008 0.000 2.576 36 S HA 0.499 4.969 4.470 -0.000 0.000 0.272 36 S C 0.350 174.957 174.600 0.013 0.000 1.352 36 S CA 0.371 58.575 58.200 0.008 0.000 1.021 36 S CB 1.883 65.083 63.200 -0.001 0.000 0.887 36 S HN 0.910 nan 8.310 nan 0.000 0.542 37 V N 2.820 122.744 119.914 0.018 0.000 2.656 37 V HA 0.521 4.641 4.120 -0.000 0.000 0.307 37 V C -0.416 175.688 176.094 0.017 0.000 1.051 37 V CA -0.534 61.781 62.300 0.024 0.000 0.893 37 V CB 1.728 33.580 31.823 0.047 0.000 0.999 37 V HN 0.867 nan 8.190 nan 0.000 0.426 38 M N 5.590 125.198 119.600 0.013 0.000 2.197 38 M HA 0.603 5.083 4.480 -0.000 0.000 0.301 38 M C -2.021 174.287 176.300 0.013 0.000 0.987 38 M CA -0.852 54.452 55.300 0.007 0.000 0.921 38 M CB 1.627 34.224 32.600 -0.004 0.000 1.569 38 M HN 0.621 nan 8.290 nan 0.000 0.431 39 L N 7.739 128.974 121.223 0.019 0.000 2.265 39 L HA 0.667 5.007 4.340 -0.000 0.000 0.289 39 L C -1.190 175.689 176.870 0.015 0.000 1.033 39 L CA -0.483 54.371 54.840 0.023 0.000 0.814 39 L CB 1.372 43.455 42.059 0.039 0.000 1.203 39 L HN 0.517 nan 8.230 nan 0.000 0.423 40 V N 2.220 122.140 119.914 0.010 0.000 2.513 40 V HA 0.892 5.012 4.120 -0.000 0.000 0.299 40 V C -0.074 176.025 176.094 0.008 0.000 1.035 40 V CA -0.342 61.961 62.300 0.005 0.000 0.889 40 V CB 1.227 33.048 31.823 -0.002 0.000 0.988 40 V HN 0.867 nan 8.190 nan 0.000 0.440 41 S N 2.407 118.113 115.700 0.010 0.000 2.599 41 S HA 1.015 5.485 4.470 -0.000 0.000 0.287 41 S C -0.430 174.174 174.600 0.008 0.000 1.105 41 S CA 0.316 58.522 58.200 0.010 0.000 0.899 41 S CB 1.798 65.007 63.200 0.015 0.000 1.100 41 S HN 2.371 nan 8.310 nan 0.000 0.482 42 A N 2.308 125.132 122.820 0.005 0.000 2.343 42 A HA 0.520 4.839 4.320 -0.000 0.000 0.296 42 A C -0.057 177.527 177.584 -0.000 0.000 1.020 42 A CA -0.562 51.476 52.037 0.003 0.000 0.579 42 A CB 0.078 19.079 19.000 0.002 0.000 1.441 42 A HN 0.722 nan 8.150 nan 0.000 0.552 43 R N 0.085 120.583 120.500 -0.003 0.000 2.112 43 R HA 0.115 4.455 4.340 -0.000 0.000 0.216 43 R C 0.895 177.192 176.300 -0.004 0.000 1.080 43 R CA 1.126 57.223 56.100 -0.005 0.000 0.996 43 R CB 0.028 30.323 30.300 -0.008 0.000 0.902 43 R HN 0.594 nan 8.270 nan 0.000 0.449 44 S N 1.296 116.993 115.700 -0.004 0.000 2.498 44 S HA -0.015 4.455 4.470 -0.000 0.000 0.314 44 S C 0.936 175.534 174.600 -0.004 0.000 1.141 44 S CA -0.344 57.853 58.200 -0.005 0.000 1.087 44 S CB 0.797 63.994 63.200 -0.005 0.000 1.178 44 S HN 0.224 nan 8.310 nan 0.000 0.533 45 E N 4.187 124.385 120.200 -0.003 0.000 2.110 45 E HA -0.100 4.250 4.350 -0.000 0.000 0.193 45 E C 1.797 178.395 176.600 -0.003 0.000 0.988 45 E CA 1.956 58.355 56.400 -0.002 0.000 0.804 45 E CB -0.324 29.375 29.700 -0.002 0.000 0.745 45 E HN 0.642 nan 8.360 nan 0.000 0.458 46 S N -0.097 115.600 115.700 -0.004 0.000 2.356 46 S HA -0.131 4.339 4.470 -0.000 0.000 0.223 46 S C 1.780 176.377 174.600 -0.005 0.000 1.032 46 S CA 1.433 59.631 58.200 -0.004 0.000 1.005 46 S CB -0.188 63.009 63.200 -0.005 0.000 0.867 46 S HN 0.325 nan 8.310 nan 0.000 0.449 47 M N 0.947 120.544 119.600 -0.005 0.000 2.175 47 M HA 0.045 4.525 4.480 -0.000 0.000 0.264 47 M C 2.037 178.333 176.300 -0.006 0.000 1.063 47 M CA 1.169 56.466 55.300 -0.006 0.000 1.119 47 M CB -1.427 31.169 32.600 -0.006 0.000 1.377 47 M HN 0.294 nan 8.290 nan 0.000 0.415 48 L N -0.721 120.499 121.223 -0.005 0.000 2.056 48 L HA -0.202 4.138 4.340 -0.000 0.000 0.207 48 L C 2.709 179.576 176.870 -0.005 0.000 1.078 48 L CA 1.141 55.979 54.840 -0.005 0.000 0.749 48 L CB -0.602 41.455 42.059 -0.002 0.000 0.901 48 L HN 0.295 nan 8.230 nan 0.000 0.433 49 R N -0.264 120.234 120.500 -0.004 0.000 2.096 49 R HA -0.178 4.162 4.340 -0.000 0.000 0.235 49 R C 2.309 178.606 176.300 -0.005 0.000 1.127 49 R CA 1.335 57.432 56.100 -0.004 0.000 0.968 49 R CB -0.288 30.010 30.300 -0.003 0.000 0.861 49 R HN 0.514 nan 8.270 nan 0.000 0.440 50 Q N 0.339 120.135 119.800 -0.006 0.000 2.079 50 Q HA -0.161 4.178 4.340 -0.000 0.000 0.200 50 Q C 2.180 178.175 176.000 -0.009 0.000 0.974 50 Q CA 1.089 56.888 55.803 -0.007 0.000 0.840 50 Q CB -0.160 28.574 28.738 -0.007 0.000 0.898 50 Q HN 0.165 nan 8.270 nan 0.000 0.430 51 L N 1.534 122.751 121.223 -0.010 0.000 2.012 51 L HA -0.219 4.121 4.340 -0.000 0.000 0.210 51 L C 2.261 179.124 176.870 -0.012 0.000 1.073 51 L CA 1.955 56.788 54.840 -0.013 0.000 0.748 51 L CB -0.484 41.566 42.059 -0.015 0.000 0.891 51 L HN 0.041 nan 8.230 nan 0.000 0.431 52 K N -0.496 119.899 120.400 -0.009 0.000 2.063 52 K HA -0.229 4.091 4.320 -0.000 0.000 0.208 52 K C 1.943 178.539 176.600 -0.007 0.000 1.048 52 K CA 1.953 58.236 56.287 -0.007 0.000 0.928 52 K CB -0.173 32.325 32.500 -0.004 0.000 0.713 52 K HN 0.512 nan 8.250 nan 0.000 0.442 53 E N 0.377 120.573 120.200 -0.006 0.000 2.085 53 E HA -0.208 4.142 4.350 -0.000 0.000 0.194 53 E C 1.985 178.580 176.600 -0.007 0.000 0.994 53 E CA 1.696 58.092 56.400 -0.006 0.000 0.801 53 E CB 0.015 29.711 29.700 -0.005 0.000 0.743 53 E HN 0.432 nan 8.360 nan 0.000 0.453 54 E N 0.628 120.823 120.200 -0.009 0.000 2.077 54 E HA -0.158 4.192 4.350 -0.000 0.000 0.193 54 E C 2.191 178.784 176.600 -0.011 0.000 0.989 54 E CA 0.769 57.163 56.400 -0.010 0.000 0.800 54 E CB -0.069 29.624 29.700 -0.013 0.000 0.746 54 E HN 0.228 nan 8.360 nan 0.000 0.452 55 L N 0.428 121.644 121.223 -0.012 0.000 2.141 55 L HA -0.086 4.254 4.340 -0.000 0.000 0.209 55 L C 2.533 179.398 176.870 -0.009 0.000 1.094 55 L CA 0.973 55.805 54.840 -0.013 0.000 0.763 55 L CB -0.612 41.439 42.059 -0.014 0.000 0.908 55 L HN 0.248 nan 8.230 nan 0.000 0.437 56 G N -0.254 108.542 108.800 -0.007 0.000 2.418 56 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.217 56 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.217 56 G C 1.758 176.655 174.900 -0.005 0.000 1.158 56 G CA 0.824 45.920 45.100 -0.005 0.000 0.771 56 G HN 0.463 nan 8.290 nan 0.000 0.545 57 A N 0.142 122.959 122.820 -0.006 0.000 1.929 57 A HA 0.028 4.348 4.320 -0.000 0.000 0.216 57 A C 2.338 179.918 177.584 -0.006 0.000 1.176 57 A CA 1.754 53.787 52.037 -0.006 0.000 0.628 57 A CB -0.308 18.689 19.000 -0.006 0.000 0.816 57 A HN 0.444 nan 8.150 nan 0.000 0.444 58 Q N -0.747 119.048 119.800 -0.008 0.000 2.020 58 Q HA -0.054 4.285 4.340 -0.000 0.000 0.198 58 Q C 0.065 176.060 176.000 -0.008 0.000 0.974 58 Q CA 0.918 56.715 55.803 -0.009 0.000 0.829 58 Q CB 0.027 28.758 28.738 -0.012 0.000 0.894 58 Q HN 0.550 nan 8.270 nan 0.000 0.433 59 Q N -0.301 119.494 119.800 -0.008 0.000 2.798 59 Q HA 0.216 4.556 4.340 -0.000 0.000 0.250 59 Q C -2.261 173.736 176.000 -0.005 0.000 1.006 59 Q CA -1.597 54.201 55.803 -0.007 0.000 0.759 59 Q CB 1.322 30.055 28.738 -0.009 0.000 1.201 59 Q HN 0.112 nan 8.270 nan 0.000 0.486 60 P HA -0.198 nan 4.420 nan 0.000 0.219 60 P C 0.833 178.132 177.300 -0.002 0.000 1.146 60 P CA 1.349 64.448 63.100 -0.003 0.000 0.808 60 P CB 0.281 31.979 31.700 -0.002 0.000 0.779 61 D N -1.411 118.988 120.400 -0.002 0.000 2.363 61 D HA -0.044 4.596 4.640 -0.000 0.000 0.220 61 D C 0.555 176.855 176.300 0.000 0.000 0.994 61 D CA 0.162 54.162 54.000 -0.001 0.000 0.890 61 D CB -0.195 40.604 40.800 -0.001 0.000 0.906 61 D HN 0.172 nan 8.370 nan 0.000 0.530 62 L N 1.133 122.356 121.223 -0.001 0.000 2.289 62 L HA 0.276 4.616 4.340 -0.000 0.000 0.285 62 L C -0.215 176.656 176.870 0.002 0.000 1.049 62 L CA -0.660 54.179 54.840 -0.001 0.000 0.804 62 L CB 1.470 43.526 42.059 -0.004 0.000 1.195 62 L HN -0.262 nan 8.230 nan 0.000 0.428 63 K N 4.463 124.866 120.400 0.005 0.000 2.248 63 K HA 0.481 4.801 4.320 -0.000 0.000 0.281 63 K C -1.519 175.086 176.600 0.008 0.000 1.054 63 K CA -0.538 55.754 56.287 0.008 0.000 0.903 63 K CB 0.904 33.412 32.500 0.013 0.000 1.077 63 K HN 0.560 nan 8.250 nan 0.000 0.474 64 V N 4.943 124.860 119.914 0.006 0.000 2.417 64 V HA 0.335 4.455 4.120 -0.000 0.000 0.291 64 V C -0.401 175.698 176.094 0.008 0.000 1.024 64 V CA -0.918 61.385 62.300 0.005 0.000 0.861 64 V CB 1.704 33.526 31.823 -0.000 0.000 0.985 64 V HN 0.483 nan 8.190 nan 0.000 0.436 65 V N 6.223 126.143 119.914 0.011 0.000 2.555 65 V HA 0.547 4.667 4.120 -0.000 0.000 0.302 65 V C -0.256 175.845 176.094 0.011 0.000 1.038 65 V CA -0.566 61.742 62.300 0.013 0.000 0.887 65 V CB 1.873 33.708 31.823 0.020 0.000 0.991 65 V HN 0.651 nan 8.190 nan 0.000 0.434 66 L N 3.493 124.721 121.223 0.009 0.000 2.331 66 L HA 0.943 5.283 4.340 -0.000 0.000 0.275 66 L C 0.006 176.881 176.870 0.009 0.000 1.022 66 L CA -0.701 54.143 54.840 0.007 0.000 0.812 66 L CB 1.862 43.923 42.059 0.004 0.000 1.257 66 L HN 0.721 nan 8.230 nan 0.000 0.435 67 A N 2.060 124.886 122.820 0.009 0.000 2.679 67 A HA 0.724 5.044 4.320 -0.000 0.000 0.288 67 A C -0.393 177.196 177.584 0.008 0.000 1.160 67 A CA -0.408 51.635 52.037 0.010 0.000 0.763 67 A CB 1.045 20.054 19.000 0.015 0.000 1.270 67 A HN 0.736 nan 8.150 nan 0.000 0.417 68 A N 1.661 124.484 122.820 0.005 0.000 2.362 68 A HA 0.806 5.126 4.320 -0.000 0.000 0.276 68 A C 0.414 177.999 177.584 0.003 0.000 1.153 68 A CA 0.489 52.528 52.037 0.003 0.000 0.813 68 A CB 0.225 19.225 19.000 0.001 0.000 1.081 68 A HN 2.433 nan 8.150 nan 0.000 0.507 69 A N 2.294 125.115 122.820 0.002 0.000 2.594 69 A HA 0.575 4.895 4.320 -0.000 0.000 0.296 69 A C -1.448 176.135 177.584 -0.002 0.000 1.061 69 A CA -0.580 51.458 52.037 0.002 0.000 0.689 69 A CB 1.154 20.157 19.000 0.005 0.000 1.280 69 A HN 0.731 nan 8.150 nan 0.000 0.406 70 D N 2.173 122.571 120.400 -0.004 0.000 2.396 70 D HA 0.368 5.007 4.640 -0.000 0.000 0.225 70 D C 0.688 176.982 176.300 -0.009 0.000 1.121 70 D CA -0.253 53.742 54.000 -0.009 0.000 0.853 70 D CB 0.681 41.475 40.800 -0.010 0.000 1.043 70 D HN 0.425 nan 8.370 nan 0.000 0.500 71 L N 2.826 124.041 121.223 -0.012 0.000 2.622 71 L HA 0.104 4.444 4.340 -0.000 0.000 0.233 71 L C 2.115 178.974 176.870 -0.019 0.000 1.156 71 L CA 0.449 55.282 54.840 -0.012 0.000 0.866 71 L CB 0.092 42.144 42.059 -0.012 0.000 0.980 71 L HN 0.445 nan 8.230 nan 0.000 0.448 72 G N -0.404 108.380 108.800 -0.026 0.000 2.985 72 G HA2 -0.038 3.922 3.960 -0.000 0.000 0.209 72 G HA3 -0.038 3.922 3.960 -0.000 0.000 0.209 72 G C 0.705 175.598 174.900 -0.013 0.000 1.165 72 G CA 0.527 45.608 45.100 -0.030 0.000 0.776 72 G HN 0.374 nan 8.290 nan 0.000 0.541 73 T N -3.402 111.148 114.554 -0.007 0.000 2.912 73 T HA 0.452 4.802 4.350 -0.000 0.000 0.288 73 T C 0.721 175.424 174.700 0.005 0.000 1.030 73 T CA -0.570 61.530 62.100 -0.000 0.000 1.020 73 T CB 2.528 71.395 68.868 -0.002 0.000 1.056 73 T HN 0.091 nan 8.240 nan 0.000 0.480 74 E N 0.950 121.155 120.200 0.009 0.000 2.110 74 E HA -0.124 4.226 4.350 -0.000 0.000 0.193 74 E C 2.352 178.958 176.600 0.010 0.000 0.988 74 E CA 1.178 57.585 56.400 0.011 0.000 0.804 74 E CB -0.300 29.407 29.700 0.013 0.000 0.745 74 E HN 0.819 nan 8.360 nan 0.000 0.458 75 A N 1.329 124.153 122.820 0.007 0.000 1.902 75 A HA -0.105 4.215 4.320 -0.000 0.000 0.217 75 A C 2.440 180.028 177.584 0.006 0.000 1.181 75 A CA 1.723 53.764 52.037 0.006 0.000 0.623 75 A CB -1.073 17.930 19.000 0.004 0.000 0.818 75 A HN 0.358 nan 8.150 nan 0.000 0.443 76 G N -0.565 108.238 108.800 0.005 0.000 2.418 76 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.217 76 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.217 76 G C 1.498 176.403 174.900 0.009 0.000 1.158 76 G CA 1.247 46.350 45.100 0.005 0.000 0.771 76 G HN 0.324 nan 8.290 nan 0.000 0.545 77 V N 0.512 120.432 119.914 0.010 0.000 2.343 77 V HA -0.180 3.939 4.120 -0.000 0.000 0.247 77 V C 2.981 179.085 176.094 0.017 0.000 1.051 77 V CA 1.778 64.087 62.300 0.015 0.000 1.036 77 V CB -0.412 31.422 31.823 0.017 0.000 0.654 77 V HN 0.264 nan 8.190 nan 0.000 0.451 78 Q N -0.104 119.704 119.800 0.015 0.000 2.124 78 Q HA -0.187 4.153 4.340 -0.000 0.000 0.202 78 Q C 2.344 178.352 176.000 0.013 0.000 0.977 78 Q CA 1.630 57.442 55.803 0.014 0.000 0.850 78 Q CB -0.498 28.247 28.738 0.011 0.000 0.901 78 Q HN 0.635 nan 8.270 nan 0.000 0.429 79 R N 0.234 120.741 120.500 0.011 0.000 2.073 79 R HA -0.158 4.182 4.340 -0.000 0.000 0.234 79 R C 2.220 178.529 176.300 0.015 0.000 1.134 79 R CA 1.149 57.255 56.100 0.011 0.000 0.952 79 R CB -0.327 29.978 30.300 0.008 0.000 0.850 79 R HN 0.192 nan 8.270 nan 0.000 0.433 80 L N 1.248 122.482 121.223 0.018 0.000 2.046 80 L HA -0.124 4.216 4.340 -0.000 0.000 0.208 80 L C 2.095 178.984 176.870 0.031 0.000 1.077 80 L CA 1.606 56.461 54.840 0.024 0.000 0.747 80 L CB -0.513 41.561 42.059 0.025 0.000 0.896 80 L HN 0.275 nan 8.230 nan 0.000 0.432 81 L N -1.426 119.815 121.223 0.029 0.000 2.046 81 L HA -0.216 4.124 4.340 -0.000 0.000 0.208 81 L C 2.469 179.353 176.870 0.024 0.000 1.077 81 L CA 1.347 56.207 54.840 0.033 0.000 0.747 81 L CB -0.604 41.472 42.059 0.030 0.000 0.896 81 L HN 0.234 nan 8.230 nan 0.000 0.432 82 S N -0.093 115.617 115.700 0.016 0.000 2.359 82 S HA -0.206 4.264 4.470 -0.000 0.000 0.224 82 S C 2.197 176.803 174.600 0.009 0.000 1.035 82 S CA 1.258 59.463 58.200 0.008 0.000 1.018 82 S CB -0.340 62.863 63.200 0.006 0.000 0.876 82 S HN 0.517 nan 8.310 nan 0.000 0.448 83 A N 1.159 123.990 122.820 0.017 0.000 1.908 83 A HA -0.078 4.241 4.320 -0.000 0.000 0.218 83 A C 2.353 179.956 177.584 0.033 0.000 1.181 83 A CA 1.674 53.724 52.037 0.022 0.000 0.627 83 A CB -0.972 18.043 19.000 0.025 0.000 0.818 83 A HN 0.347 nan 8.150 nan 0.000 0.445 84 V N 0.157 120.100 119.914 0.047 0.000 2.295 84 V HA -0.274 3.846 4.120 -0.000 0.000 0.246 84 V C 2.560 178.676 176.094 0.036 0.000 1.049 84 V CA 2.239 64.588 62.300 0.083 0.000 1.024 84 V CB -0.841 31.051 31.823 0.114 0.000 0.648 84 V HN 0.540 nan 8.190 nan 0.000 0.447 85 R N -0.069 120.428 120.500 -0.006 0.000 2.193 85 R HA -0.122 4.218 4.340 -0.000 0.000 0.229 85 R C 1.756 178.011 176.300 -0.074 0.000 1.110 85 R CA 1.154 57.214 56.100 -0.066 0.000 0.988 85 R CB -0.158 30.114 30.300 -0.047 0.000 0.871 85 R HN 0.624 nan 8.270 nan 0.000 0.458 86 E N 0.286 120.466 120.200 -0.033 0.000 2.481 86 E HA 0.123 4.473 4.350 -0.000 0.000 0.198 86 E C -0.202 176.390 176.600 -0.014 0.000 1.027 86 E CA -0.262 56.122 56.400 -0.027 0.000 0.900 86 E CB 0.393 30.086 29.700 -0.013 0.000 0.993 86 E HN 0.186 nan 8.360 nan 0.000 0.482 87 L N 2.639 123.863 121.223 0.003 0.000 2.456 87 L HA 0.131 4.471 4.340 -0.000 0.000 0.272 87 L C -2.027 174.857 176.870 0.023 0.000 1.189 87 L CA -1.657 53.207 54.840 0.039 0.000 0.846 87 L CB -0.173 41.954 42.059 0.113 0.000 1.111 87 L HN -0.182 nan 8.230 nan 0.000 0.475 88 P HA 0.138 nan 4.420 nan 0.000 0.276 88 P C -0.748 176.585 177.300 0.055 0.000 1.235 88 P CA -0.412 62.704 63.100 0.026 0.000 0.772 88 P CB 0.509 32.224 31.700 0.024 0.000 0.871 89 R N 4.843 125.368 120.500 0.042 0.000 2.248 89 R HA 0.256 4.596 4.340 -0.000 0.000 0.328 89 R C -2.041 174.299 176.300 0.066 0.000 1.067 89 R CA -1.435 54.715 56.100 0.083 0.000 0.924 89 R CB -0.295 30.036 30.300 0.053 0.000 1.013 89 R HN 0.364 nan 8.270 nan 0.000 0.454 90 P HA -0.067 nan 4.420 nan 0.000 0.271 90 P C 0.068 177.391 177.300 0.039 0.000 1.233 90 P CA -0.259 62.870 63.100 0.049 0.000 0.789 90 P CB 0.636 32.363 31.700 0.046 0.000 0.951 91 E N 0.719 120.935 120.200 0.027 0.000 2.024 91 E HA -0.225 4.125 4.350 -0.000 0.000 0.236 91 E C 0.956 177.569 176.600 0.022 0.000 0.995 91 E CA 1.624 58.036 56.400 0.020 0.000 0.904 91 E CB -1.298 28.411 29.700 0.015 0.000 0.823 91 E HN 0.487 nan 8.360 nan 0.000 0.552 92 G N 1.194 110.005 108.800 0.018 0.000 3.964 92 G HA2 0.375 4.335 3.960 -0.000 0.000 0.289 92 G HA3 0.375 4.335 3.960 -0.000 0.000 0.289 92 G C -0.494 174.418 174.900 0.019 0.000 1.176 92 G CA -0.659 44.452 45.100 0.017 0.000 1.553 92 G HN 0.166 nan 8.290 nan 0.000 0.588 93 L N 0.632 121.873 121.223 0.031 0.000 2.660 93 L HA 0.047 4.387 4.340 -0.000 0.000 0.272 93 L C 1.268 178.149 176.870 0.019 0.000 1.194 93 L CA 0.849 55.709 54.840 0.034 0.000 0.945 93 L CB 0.412 42.514 42.059 0.072 0.000 1.212 93 L HN 0.532 nan 8.230 nan 0.000 0.490 94 Q N 4.784 124.585 119.800 0.001 0.000 2.394 94 Q HA 0.188 4.527 4.340 -0.000 0.000 0.218 94 Q C -0.071 175.914 176.000 -0.025 0.000 0.907 94 Q CA 0.401 56.199 55.803 -0.008 0.000 0.919 94 Q CB 0.520 29.253 28.738 -0.009 0.000 1.051 94 Q HN 0.760 nan 8.270 nan 0.000 0.538 95 R N -0.285 120.188 120.500 -0.044 0.000 2.707 95 R HA 0.572 4.912 4.340 -0.000 0.000 0.272 95 R C -1.974 174.240 176.300 -0.144 0.000 1.011 95 R CA -0.865 55.189 56.100 -0.077 0.000 0.893 95 R CB 1.073 31.341 30.300 -0.053 0.000 1.233 95 R HN -0.027 nan 8.270 nan 0.000 0.464 96 L N 2.496 123.600 121.223 -0.199 0.000 2.333 96 L HA 0.604 4.944 4.340 -0.000 0.000 0.280 96 L C -1.796 174.965 176.870 -0.182 0.000 1.004 96 L CA -0.869 53.778 54.840 -0.322 0.000 0.820 96 L CB 1.798 43.532 42.059 -0.542 0.000 1.247 96 L HN 0.726 nan 8.230 nan 0.000 0.416 97 L N 6.030 127.165 121.223 -0.146 0.000 2.404 97 L HA 0.647 4.987 4.340 -0.000 0.000 0.272 97 L C -1.884 174.957 176.870 -0.049 0.000 0.980 97 L CA -0.461 54.338 54.840 -0.069 0.000 0.836 97 L CB 1.708 43.741 42.059 -0.044 0.000 1.238 97 L HN 0.689 nan 8.230 nan 0.000 0.408 98 L N 6.472 127.687 121.223 -0.014 0.000 2.325 98 L HA 0.663 5.003 4.340 -0.000 0.000 0.281 98 L C -1.254 175.649 176.870 0.054 0.000 1.004 98 L CA -0.075 54.777 54.840 0.020 0.000 0.823 98 L CB 1.364 43.445 42.059 0.037 0.000 1.236 98 L HN 0.577 nan 8.230 nan 0.000 0.415 99 I N 4.823 125.424 120.570 0.051 0.000 2.390 99 I HA 0.306 4.476 4.170 -0.000 0.000 0.283 99 I C -0.391 175.770 176.117 0.073 0.000 1.016 99 I CA -0.363 60.978 61.300 0.070 0.000 1.151 99 I CB 0.958 38.993 38.000 0.058 0.000 1.293 99 I HN 0.644 nan 8.210 nan 0.000 0.458 100 N N 4.674 123.420 118.700 0.077 0.000 2.555 100 N HA 0.082 4.822 4.740 -0.000 0.000 0.244 100 N C 0.685 176.217 175.510 0.038 0.000 1.114 100 N CA -0.177 52.900 53.050 0.044 0.000 0.963 100 N CB 0.410 38.905 38.487 0.013 0.000 1.276 100 N HN 0.523 nan 8.380 nan 0.000 0.510 101 N N 1.920 120.658 118.700 0.063 0.000 2.510 101 N HA 0.127 4.867 4.740 -0.000 0.000 0.186 101 N C 0.105 175.653 175.510 0.063 0.000 1.051 101 N CA -0.130 52.977 53.050 0.094 0.000 0.877 101 N CB 0.318 38.905 38.487 0.167 0.000 1.183 101 N HN 0.436 nan 8.380 nan 0.000 0.443 102 A N 0.326 123.171 122.820 0.040 0.000 2.565 102 A HA 0.501 4.821 4.320 -0.000 0.000 0.237 102 A C 0.116 177.700 177.584 -0.001 0.000 1.053 102 A CA 0.628 52.678 52.037 0.021 0.000 0.755 102 A CB -0.433 18.570 19.000 0.006 0.000 0.980 102 A HN 0.599 nan 8.150 nan 0.000 0.506 103 A N 1.547 124.368 122.820 0.001 0.000 2.549 103 A HA 0.767 5.087 4.320 -0.000 0.000 0.291 103 A C -0.308 177.283 177.584 0.013 0.000 1.034 103 A CA 0.017 52.048 52.037 -0.009 0.000 0.655 103 A CB 0.401 19.421 19.000 0.034 0.000 1.299 103 A HN 2.033 nan 8.150 nan 0.000 0.427 104 T N -1.079 113.484 114.554 0.016 0.000 2.916 104 T HA 0.563 4.913 4.350 -0.000 0.000 0.292 104 T C 0.458 175.285 174.700 0.211 0.000 1.055 104 T CA -0.300 61.832 62.100 0.054 0.000 1.009 104 T CB 1.426 70.296 68.868 0.004 0.000 1.118 104 T HN 1.342 nan 8.240 nan 0.000 0.497 105 L N 1.509 122.754 121.223 0.036 0.000 2.270 105 L HA 0.496 4.836 4.340 -0.000 0.000 0.210 105 L C 1.165 177.974 176.870 -0.103 0.000 1.104 105 L CA 2.118 56.848 54.840 -0.183 0.000 0.804 105 L CB -1.075 40.688 42.059 -0.493 0.000 0.937 105 L HN 1.425 nan 8.230 nan 0.000 0.450 106 G N -0.366 108.437 108.800 0.004 0.000 2.756 106 G HA2 -0.240 3.719 3.960 -0.000 0.000 0.678 106 G HA3 -0.240 3.719 3.960 -0.000 0.000 0.678 106 G C -0.940 173.837 174.900 -0.204 0.000 1.349 106 G CA -0.175 44.865 45.100 -0.099 0.000 0.847 106 G HN 0.265 nan 8.290 nan 0.000 0.548 107 D N 0.222 120.506 120.400 -0.194 0.000 2.352 107 D HA 0.359 4.999 4.640 -0.000 0.000 0.245 107 D C 1.676 177.866 176.300 -0.184 0.000 1.224 107 D CA 0.348 54.247 54.000 -0.168 0.000 0.879 107 D CB 0.907 41.634 40.800 -0.122 0.000 1.057 107 D HN 1.171 nan 8.370 nan 0.000 0.491 108 V N 1.844 121.626 119.914 -0.220 0.000 3.633 108 V HA 0.087 4.207 4.120 -0.000 0.000 0.283 108 V C 1.358 177.437 176.094 -0.025 0.000 1.305 108 V CA 0.699 62.890 62.300 -0.181 0.000 1.153 108 V CB -0.465 31.091 31.823 -0.446 0.000 0.950 108 V HN 0.460 nan 8.190 nan 0.000 0.432 109 S N 0.720 116.398 115.700 -0.037 0.000 2.535 109 S HA 0.092 4.562 4.470 -0.000 0.000 0.214 109 S C 1.609 176.216 174.600 0.010 0.000 0.980 109 S CA 0.365 58.565 58.200 -0.001 0.000 0.907 109 S CB -0.122 63.068 63.200 -0.018 0.000 0.790 109 S HN 0.850 nan 8.310 nan 0.000 0.510 110 K N 0.600 121.002 120.400 0.002 0.000 2.335 110 K HA 0.532 4.852 4.320 -0.000 0.000 0.195 110 K C 0.960 177.583 176.600 0.038 0.000 1.058 110 K CA 0.255 56.547 56.287 0.009 0.000 0.988 110 K CB -0.252 32.238 32.500 -0.017 0.000 0.880 110 K HN 0.451 nan 8.250 nan 0.000 0.513 111 G N 1.258 110.096 108.800 0.063 0.000 2.719 111 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.686 111 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.686 111 G C -0.199 174.780 174.900 0.131 0.000 1.201 111 G CA -0.273 44.894 45.100 0.113 0.000 0.768 111 G HN 0.130 nan 8.290 nan 0.000 0.629 112 F N 1.188 121.156 119.950 0.029 0.000 2.091 112 F HA -0.089 4.437 4.527 -0.000 0.000 0.299 112 F C 2.681 178.489 175.800 0.014 0.000 1.103 112 F CA 2.472 60.486 58.000 0.023 0.000 1.228 112 F CB -0.156 38.864 39.000 0.034 0.000 0.984 112 F HN 0.400 nan 8.300 nan 0.000 0.477 113 L N -0.078 121.336 121.223 0.318 0.000 2.353 113 L HA -0.205 4.135 4.340 -0.000 0.000 0.220 113 L C 1.147 178.067 176.870 0.083 0.000 1.133 113 L CA 0.811 55.773 54.840 0.202 0.000 0.798 113 L CB -0.690 41.454 42.059 0.142 0.000 0.922 113 L HN 0.194 nan 8.230 nan 0.000 0.445 114 N N -0.631 118.096 118.700 0.044 0.000 2.268 114 N HA 0.074 4.814 4.740 -0.000 0.000 0.204 114 N C -0.119 175.362 175.510 -0.047 0.000 1.124 114 N CA 0.174 53.225 53.050 0.001 0.000 0.838 114 N CB 0.955 39.445 38.487 0.005 0.000 0.994 114 N HN 0.016 nan 8.380 nan 0.000 0.489 115 V N 1.987 121.843 119.914 -0.096 0.000 2.322 115 V HA 0.198 4.317 4.120 -0.000 0.000 0.258 115 V C 0.263 176.282 176.094 -0.125 0.000 1.074 115 V CA -0.186 62.018 62.300 -0.159 0.000 0.909 115 V CB 0.271 31.916 31.823 -0.296 0.000 1.090 115 V HN 0.166 nan 8.190 nan 0.000 0.486 116 N N 1.780 120.431 118.700 -0.083 0.000 2.143 116 N HA 0.083 4.823 4.740 -0.000 0.000 0.222 116 N C -0.006 175.476 175.510 -0.048 0.000 1.264 116 N CA -0.300 52.718 53.050 -0.052 0.000 0.897 116 N CB 0.669 39.140 38.487 -0.027 0.000 1.092 116 N HN 0.539 nan 8.380 nan 0.000 0.516 117 D N 1.312 121.674 120.400 -0.063 0.000 2.365 117 D HA 0.156 4.795 4.640 -0.000 0.000 0.237 117 D C 1.090 177.356 176.300 -0.058 0.000 1.190 117 D CA -0.154 53.814 54.000 -0.053 0.000 0.867 117 D CB 0.760 41.525 40.800 -0.057 0.000 1.050 117 D HN 0.086 nan 8.370 nan 0.000 0.491 118 L N 3.214 124.418 121.223 -0.033 0.000 2.042 118 L HA -0.174 4.166 4.340 -0.000 0.000 0.210 118 L C 2.434 179.290 176.870 -0.023 0.000 1.076 118 L CA 1.346 56.175 54.840 -0.018 0.000 0.749 118 L CB -0.444 41.618 42.059 0.006 0.000 0.893 118 L HN 0.431 nan 8.230 nan 0.000 0.432 119 A N -0.092 122.714 122.820 -0.023 0.000 1.902 119 A HA -0.264 4.056 4.320 -0.000 0.000 0.217 119 A C 2.305 179.861 177.584 -0.046 0.000 1.181 119 A CA 1.884 53.908 52.037 -0.022 0.000 0.623 119 A CB -0.552 18.437 19.000 -0.018 0.000 0.818 119 A HN 0.499 nan 8.150 nan 0.000 0.443 120 E N -0.124 120.037 120.200 -0.065 0.000 2.085 120 E HA -0.153 4.197 4.350 -0.000 0.000 0.194 120 E C 1.879 178.394 176.600 -0.141 0.000 0.994 120 E CA 1.649 57.997 56.400 -0.087 0.000 0.801 120 E CB -0.151 29.493 29.700 -0.094 0.000 0.743 120 E HN 0.330 nan 8.360 nan 0.000 0.453 121 V N 1.392 121.192 119.914 -0.190 0.000 2.295 121 V HA -0.274 3.845 4.120 -0.000 0.000 0.246 121 V C 1.930 177.762 176.094 -0.436 0.000 1.049 121 V CA 2.285 64.367 62.300 -0.364 0.000 1.024 121 V CB -0.809 30.858 31.823 -0.260 0.000 0.648 121 V HN 0.336 nan 8.190 nan 0.000 0.447 122 N N 0.369 118.986 118.700 -0.137 0.000 2.166 122 N HA -0.194 4.546 4.740 -0.000 0.000 0.186 122 N C 1.894 177.403 175.510 -0.001 0.000 1.019 122 N CA 1.152 54.220 53.050 0.030 0.000 0.856 122 N CB -0.209 38.330 38.487 0.086 0.000 0.993 122 N HN 0.432 nan 8.380 nan 0.000 0.426 123 N N 0.263 118.932 118.700 -0.052 0.000 2.188 123 N HA -0.178 4.562 4.740 -0.000 0.000 0.184 123 N C 1.527 176.987 175.510 -0.083 0.000 1.018 123 N CA 0.928 53.952 53.050 -0.044 0.000 0.858 123 N CB -0.112 38.348 38.487 -0.044 0.000 0.989 123 N HN 0.319 nan 8.380 nan 0.000 0.426 124 Y N 0.161 120.304 120.300 -0.262 0.000 2.145 124 Y HA -0.194 4.356 4.550 -0.000 0.000 0.286 124 Y C 1.950 177.769 175.900 -0.134 0.000 1.145 124 Y CA 1.923 59.842 58.100 -0.301 0.000 1.148 124 Y CB -0.639 37.480 38.460 -0.568 0.000 0.981 124 Y HN 0.131 nan 8.280 nan 0.000 0.507 125 W N -0.528 120.824 121.300 0.087 0.000 2.388 125 W HA -0.117 4.543 4.660 -0.001 0.000 0.294 125 W C 2.644 179.135 176.519 -0.048 0.000 1.212 125 W CA 0.574 57.937 57.345 0.030 0.000 1.271 125 W CB -0.637 28.861 29.460 0.063 0.000 1.126 125 W HN 0.079 nan 8.180 nan 0.000 0.535 126 A N 0.691 123.610 122.820 0.165 0.000 1.892 126 A HA -0.236 4.083 4.320 -0.000 0.000 0.218 126 A C 1.950 179.537 177.584 0.006 0.000 1.188 126 A CA 1.976 54.058 52.037 0.074 0.000 0.631 126 A CB -0.980 18.046 19.000 0.043 0.000 0.822 126 A HN 0.305 nan 8.150 nan 0.000 0.447 127 L N 0.053 121.234 121.223 -0.070 0.000 2.049 127 L HA -0.026 4.314 4.340 -0.000 0.000 0.203 127 L C 1.636 178.429 176.870 -0.128 0.000 1.074 127 L CA 2.535 57.307 54.840 -0.113 0.000 0.749 127 L CB -0.921 41.035 42.059 -0.172 0.000 0.907 127 L HN 0.405 nan 8.230 nan 0.000 0.439 128 N N -1.369 117.202 118.700 -0.214 0.000 2.409 128 N HA 0.018 4.758 4.740 -0.000 0.000 0.179 128 N C 1.485 176.976 175.510 -0.032 0.000 1.032 128 N CA 1.266 54.215 53.050 -0.168 0.000 0.898 128 N CB 0.146 38.437 38.487 -0.327 0.000 0.971 128 N HN 0.335 nan 8.380 nan 0.000 0.441 129 L N -1.424 119.823 121.223 0.040 0.000 2.541 129 L HA 0.165 4.505 4.340 -0.000 0.000 0.187 129 L C 1.789 178.678 176.870 0.031 0.000 1.098 129 L CA 0.538 55.406 54.840 0.046 0.000 0.846 129 L CB -0.642 41.466 42.059 0.082 0.000 1.151 129 L HN 0.016 nan 8.230 nan 0.000 0.492 130 T N 0.394 114.978 114.554 0.051 0.000 2.652 130 T HA -0.200 4.149 4.350 -0.000 0.000 0.267 130 T C 2.078 176.796 174.700 0.030 0.000 1.039 130 T CA 2.048 64.173 62.100 0.041 0.000 1.153 130 T CB -0.308 68.592 68.868 0.053 0.000 0.863 130 T HN 0.471 nan 8.240 nan 0.000 0.428 131 S N 2.483 118.194 115.700 0.019 0.000 2.382 131 S HA -0.203 4.267 4.470 -0.000 0.000 0.228 131 S C 2.209 176.823 174.600 0.023 0.000 1.027 131 S CA 1.729 59.939 58.200 0.016 0.000 0.991 131 S CB -0.667 62.535 63.200 0.002 0.000 0.823 131 S HN 0.630 nan 8.310 nan 0.000 0.469 132 M N 1.283 120.890 119.600 0.012 0.000 2.200 132 M HA 0.235 4.715 4.480 -0.000 0.000 0.265 132 M C 2.088 178.425 176.300 0.063 0.000 1.066 132 M CA 1.415 56.725 55.300 0.017 0.000 1.127 132 M CB -0.766 31.809 32.600 -0.041 0.000 1.379 132 M HN 0.307 nan 8.290 nan 0.000 0.420 133 L N 0.075 121.334 121.223 0.059 0.000 1.976 133 L HA -0.190 4.150 4.340 -0.000 0.000 0.209 133 L C 2.078 178.999 176.870 0.084 0.000 1.071 133 L CA 1.822 56.717 54.840 0.091 0.000 0.746 133 L CB -0.422 41.675 42.059 0.063 0.000 0.890 133 L HN 0.585 nan 8.230 nan 0.000 0.432 134 C N -0.271 119.065 119.300 0.060 0.000 2.432 134 C HA -0.102 4.358 4.460 -0.000 0.000 0.280 134 C C 2.671 177.696 174.990 0.058 0.000 1.353 134 C CA 0.241 59.291 59.018 0.053 0.000 1.766 134 C CB -0.905 26.859 27.740 0.040 0.000 1.924 134 C HN 0.530 nan 8.230 nan 0.000 0.509 135 L N 0.392 121.653 121.223 0.063 0.000 2.093 135 L HA -0.129 4.211 4.340 -0.000 0.000 0.208 135 L C 2.704 179.625 176.870 0.085 0.000 1.085 135 L CA 1.489 56.370 54.840 0.068 0.000 0.755 135 L CB -0.647 41.450 42.059 0.063 0.000 0.904 135 L HN 0.373 nan 8.230 nan 0.000 0.435 136 T N -0.841 113.777 114.554 0.107 0.000 2.674 136 T HA -0.180 4.170 4.350 -0.000 0.000 0.265 136 T C 2.071 176.817 174.700 0.078 0.000 1.039 136 T CA 1.715 63.884 62.100 0.116 0.000 1.150 136 T CB -0.283 68.698 68.868 0.188 0.000 0.864 136 T HN 0.533 nan 8.240 nan 0.000 0.427 137 S N 1.554 117.297 115.700 0.071 0.000 2.356 137 S HA -0.039 4.431 4.470 -0.000 0.000 0.223 137 S C 2.435 177.070 174.600 0.058 0.000 1.032 137 S CA 1.301 59.534 58.200 0.054 0.000 1.005 137 S CB -1.346 61.882 63.200 0.046 0.000 0.867 137 S HN 0.528 nan 8.310 nan 0.000 0.449 138 G N 1.554 110.390 108.800 0.061 0.000 2.446 138 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.217 138 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.217 138 G C 1.511 176.463 174.900 0.087 0.000 1.168 138 G CA 1.559 46.696 45.100 0.061 0.000 0.771 138 G HN 0.556 nan 8.290 nan 0.000 0.551 139 T N 1.311 115.929 114.554 0.107 0.000 2.746 139 T HA -0.015 4.335 4.350 -0.000 0.000 0.267 139 T C 2.434 177.263 174.700 0.215 0.000 1.039 139 T CA 0.924 63.124 62.100 0.166 0.000 1.142 139 T CB -0.202 68.743 68.868 0.128 0.000 0.866 139 T HN 0.145 nan 8.240 nan 0.000 0.444 140 L N 0.866 122.167 121.223 0.130 0.000 2.093 140 L HA -0.082 4.257 4.340 -0.000 0.000 0.208 140 L C 2.388 179.338 176.870 0.134 0.000 1.085 140 L CA 1.294 56.204 54.840 0.117 0.000 0.755 140 L CB -0.647 41.443 42.059 0.052 0.000 0.904 140 L HN 0.364 nan 8.230 nan 0.000 0.435 141 N N -0.098 118.660 118.700 0.098 0.000 2.188 141 N HA -0.133 4.607 4.740 -0.000 0.000 0.184 141 N C 1.939 177.484 175.510 0.057 0.000 1.018 141 N CA 0.890 53.980 53.050 0.066 0.000 0.858 141 N CB -0.129 38.383 38.487 0.042 0.000 0.989 141 N HN 0.288 nan 8.380 nan 0.000 0.426 142 A N 0.702 123.563 122.820 0.069 0.000 2.024 142 A HA -0.076 4.243 4.320 -0.000 0.000 0.220 142 A C 0.337 177.802 177.584 -0.198 0.000 1.164 142 A CA 1.114 53.121 52.037 -0.051 0.000 0.643 142 A CB -0.345 18.631 19.000 -0.040 0.000 0.806 142 A HN 0.158 nan 8.150 nan 0.000 0.451 143 F N 0.198 120.151 119.950 0.005 0.000 2.420 143 F HA 0.386 4.913 4.527 0.000 0.000 0.342 143 F C 0.593 176.394 175.800 0.002 0.000 1.113 143 F CA -0.557 57.445 58.000 0.004 0.000 1.059 143 F CB 1.312 40.314 39.000 0.005 0.000 1.128 143 F HN 0.144 nan 8.300 nan 0.000 0.475 144 Q N 2.674 122.545 119.800 0.118 0.000 2.299 144 Q HA 0.184 4.524 4.340 -0.000 0.000 0.246 144 Q C -0.746 175.311 176.000 0.095 0.000 0.935 144 Q CA -0.689 55.159 55.803 0.076 0.000 0.887 144 Q CB 1.005 29.761 28.738 0.031 0.000 1.223 144 Q HN 0.505 nan 8.270 nan 0.000 0.439 145 D N 1.457 121.894 120.400 0.062 0.000 2.345 145 D HA 0.143 4.782 4.640 -0.000 0.000 0.247 145 D C -0.333 175.990 176.300 0.039 0.000 1.108 145 D CA 0.256 54.285 54.000 0.048 0.000 0.894 145 D CB 1.167 41.986 40.800 0.031 0.000 1.203 145 D HN 0.504 nan 8.370 nan 0.000 0.430 146 S N 0.635 116.355 115.700 0.034 0.000 2.540 146 S HA 0.389 4.859 4.470 -0.000 0.000 0.275 146 S C -2.426 172.184 174.600 0.016 0.000 1.123 146 S CA -1.250 56.966 58.200 0.026 0.000 0.907 146 S CB 2.252 65.472 63.200 0.033 0.000 1.081 146 S HN -0.024 nan 8.310 nan 0.000 0.476 147 P HA 0.035 nan 4.420 nan 0.000 0.223 147 P C 1.036 178.336 177.300 0.001 0.000 1.140 147 P CA 1.573 64.675 63.100 0.004 0.000 0.783 147 P CB -0.153 31.548 31.700 0.003 0.000 0.759 148 G N -2.433 106.370 108.800 0.004 0.000 3.274 148 G HA2 0.130 4.090 3.960 -0.000 0.000 0.250 148 G HA3 0.130 4.090 3.960 -0.000 0.000 0.250 148 G C -0.204 174.696 174.900 -0.000 0.000 1.024 148 G CA -0.024 45.076 45.100 0.001 0.000 0.840 148 G HN 0.145 nan 8.290 nan 0.000 0.522 149 L N 3.478 124.705 121.223 0.006 0.000 2.295 149 L HA 0.522 4.861 4.340 -0.000 0.000 0.288 149 L C 0.574 177.435 176.870 -0.015 0.000 1.079 149 L CA -0.951 53.890 54.840 0.002 0.000 0.830 149 L CB 0.550 42.625 42.059 0.027 0.000 1.200 149 L HN 0.070 nan 8.230 nan 0.000 0.438 150 S N 4.403 120.086 115.700 -0.028 0.000 2.513 150 S HA 0.561 5.031 4.470 -0.000 0.000 0.276 150 S C -0.319 174.252 174.600 -0.049 0.000 1.254 150 S CA -0.770 57.410 58.200 -0.034 0.000 1.053 150 S CB 0.850 64.031 63.200 -0.032 0.000 0.958 150 S HN 0.613 nan 8.310 nan 0.000 0.491 151 K N 2.332 122.706 120.400 -0.043 0.000 2.358 151 K HA 0.526 4.846 4.320 -0.000 0.000 0.260 151 K C -0.982 175.602 176.600 -0.027 0.000 0.956 151 K CA -0.554 55.699 56.287 -0.057 0.000 0.834 151 K CB 2.026 34.496 32.500 -0.051 0.000 1.102 151 K HN 0.622 nan 8.250 nan 0.000 0.431 152 T N 1.588 116.131 114.554 -0.019 0.000 2.848 152 T HA 0.386 4.736 4.350 -0.000 0.000 0.285 152 T C -0.683 174.029 174.700 0.019 0.000 0.995 152 T CA -0.835 61.286 62.100 0.035 0.000 0.970 152 T CB 1.363 70.283 68.868 0.086 0.000 0.976 152 T HN 0.405 nan 8.240 nan 0.000 0.441 153 V N 0.923 120.851 119.914 0.024 0.000 2.540 153 V HA 0.934 5.054 4.120 -0.000 0.000 0.302 153 V C -0.689 175.494 176.094 0.149 0.000 1.035 153 V CA -0.857 61.473 62.300 0.051 0.000 0.873 153 V CB 1.592 33.395 31.823 -0.032 0.000 0.992 153 V HN 0.620 nan 8.190 nan 0.000 0.428 154 V N 4.391 124.431 119.914 0.210 0.000 2.540 154 V HA 0.505 4.624 4.120 -0.000 0.000 0.302 154 V C -0.097 176.121 176.094 0.207 0.000 1.035 154 V CA -0.530 61.891 62.300 0.202 0.000 0.873 154 V CB 1.688 33.556 31.823 0.074 0.000 0.992 154 V HN 1.072 nan 8.190 nan 0.000 0.428 155 N N 4.838 123.608 118.700 0.116 0.000 2.469 155 N HA 0.292 5.032 4.740 -0.000 0.000 0.253 155 N C -0.907 174.557 175.510 -0.076 0.000 0.970 155 N CA -0.764 52.185 53.050 -0.168 0.000 0.940 155 N CB 0.964 39.110 38.487 -0.568 0.000 1.128 155 N HN 0.490 nan 8.380 nan 0.000 0.503 156 I N 2.572 123.116 120.570 -0.043 0.000 2.421 156 I HA 0.012 4.181 4.170 -0.000 0.000 0.291 156 I C 1.106 177.157 176.117 -0.110 0.000 1.089 156 I CA 0.357 61.633 61.300 -0.039 0.000 1.354 156 I CB 0.126 38.127 38.000 0.001 0.000 1.413 156 I HN 0.514 nan 8.210 nan 0.000 0.513 157 S N 4.733 120.340 115.700 -0.155 0.000 2.589 157 S HA 0.726 5.196 4.470 -0.000 0.000 0.272 157 S C -0.043 174.494 174.600 -0.105 0.000 1.096 157 S CA -0.250 57.867 58.200 -0.138 0.000 0.985 157 S CB 1.481 64.593 63.200 -0.146 0.000 1.278 157 S HN 0.712 nan 8.310 nan 0.000 0.528 158 S N -1.141 114.565 115.700 0.009 0.000 2.595 158 S HA 0.339 4.809 4.470 -0.000 0.000 0.270 158 S C -0.139 174.607 174.600 0.243 0.000 1.145 158 S CA -0.355 57.907 58.200 0.103 0.000 0.825 158 S CB 0.720 64.028 63.200 0.180 0.000 1.107 158 S HN 0.713 nan 8.310 nan 0.000 0.461 159 L N 2.472 123.834 121.223 0.233 0.000 2.265 159 L HA 0.145 4.485 4.340 -0.000 0.000 0.215 159 L C 2.129 179.151 176.870 0.253 0.000 1.117 159 L CA 2.072 57.051 54.840 0.232 0.000 0.782 159 L CB -0.856 41.334 42.059 0.220 0.000 0.914 159 L HN 0.807 nan 8.230 nan 0.000 0.441 160 C N -0.250 119.253 119.300 0.338 0.000 2.422 160 C HA 0.011 4.471 4.460 -0.000 0.000 0.286 160 C C 2.891 178.009 174.990 0.213 0.000 1.412 160 C CA 0.488 59.752 59.018 0.409 0.000 1.786 160 C CB -1.970 26.140 27.740 0.617 0.000 1.835 160 C HN 0.712 nan 8.230 nan 0.000 0.533 161 A N 0.353 123.254 122.820 0.135 0.000 2.014 161 A HA 0.038 4.357 4.320 -0.000 0.000 0.218 161 A C 1.966 179.557 177.584 0.011 0.000 1.163 161 A CA 1.241 53.319 52.037 0.067 0.000 0.652 161 A CB -0.268 18.790 19.000 0.097 0.000 0.808 161 A HN 0.649 nan 8.150 nan 0.000 0.449 162 L N -1.968 119.242 121.223 -0.022 0.000 2.470 162 L HA 0.176 4.516 4.340 -0.000 0.000 0.219 162 L C 0.480 177.313 176.870 -0.061 0.000 1.071 162 L CA 0.135 54.929 54.840 -0.078 0.000 0.850 162 L CB -0.011 41.952 42.059 -0.160 0.000 1.040 162 L HN 0.292 nan 8.230 nan 0.000 0.475 163 Q N 1.395 121.168 119.800 -0.044 0.000 2.356 163 Q HA 0.392 4.732 4.340 -0.000 0.000 0.270 163 Q C -2.532 173.309 176.000 -0.264 0.000 1.058 163 Q CA -2.036 53.661 55.803 -0.177 0.000 0.802 163 Q CB 2.657 31.240 28.738 -0.257 0.000 1.303 163 Q HN -0.127 nan 8.270 nan 0.000 0.444 164 P HA 0.131 nan 4.420 nan 0.000 0.279 164 P C -1.472 175.526 177.300 -0.503 0.000 1.239 164 P CA -0.070 62.899 63.100 -0.218 0.000 0.789 164 P CB 0.590 32.215 31.700 -0.125 0.000 0.933 165 Y N 0.794 121.065 120.300 -0.048 0.000 2.391 165 Y HA 0.270 4.820 4.550 -0.000 0.000 0.341 165 Y C 0.988 176.820 175.900 -0.114 0.000 0.965 165 Y CA -0.775 57.187 58.100 -0.230 0.000 1.067 165 Y CB 2.039 40.122 38.460 -0.630 0.000 1.199 165 Y HN 0.176 nan 8.280 nan 0.000 0.450 166 K N 1.805 122.215 120.400 0.017 0.000 2.472 166 K HA 0.215 4.535 4.320 -0.000 0.000 0.280 166 K C 0.970 177.698 176.600 0.213 0.000 1.028 166 K CA 1.173 57.512 56.287 0.086 0.000 1.045 166 K CB 0.045 32.572 32.500 0.046 0.000 0.902 166 K HN 1.066 nan 8.250 nan 0.000 0.478 167 G N 2.831 111.798 108.800 0.279 0.000 2.176 167 G HA2 -0.202 3.757 3.960 -0.000 0.000 0.253 167 G HA3 -0.202 3.757 3.960 -0.000 0.000 0.253 167 G C -0.279 174.898 174.900 0.461 0.000 0.979 167 G CA -0.208 45.096 45.100 0.340 0.000 0.641 167 G HN 0.682 nan 8.290 nan 0.000 0.530 168 W N 1.858 123.224 121.300 0.109 0.000 2.817 168 W HA 0.601 5.261 4.660 -0.000 0.000 0.433 168 W C 1.700 178.305 176.519 0.142 0.000 0.838 168 W CA -0.851 56.564 57.345 0.116 0.000 2.356 168 W CB -0.234 29.338 29.460 0.186 0.000 1.216 168 W HN 0.264 nan 8.180 nan 0.000 0.793 169 G N 0.699 109.674 108.800 0.293 0.000 2.491 169 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.218 169 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.218 169 G C 1.470 176.460 174.900 0.149 0.000 1.180 169 G CA 1.063 46.311 45.100 0.247 0.000 0.774 169 G HN 0.247 nan 8.290 nan 0.000 0.562 170 L N -1.205 119.969 121.223 -0.082 0.000 2.017 170 L HA -0.094 4.246 4.340 -0.000 0.000 0.208 170 L C 2.622 179.416 176.870 -0.128 0.000 1.073 170 L CA 1.474 56.101 54.840 -0.355 0.000 0.745 170 L CB -0.555 40.854 42.059 -1.083 0.000 0.894 170 L HN 0.296 nan 8.230 nan 0.000 0.432 171 Y N 0.118 120.331 120.300 -0.144 0.000 2.145 171 Y HA -0.302 4.248 4.550 -0.000 0.000 0.286 171 Y C 2.738 178.786 175.900 0.247 0.000 1.145 171 Y CA 1.647 59.820 58.100 0.122 0.000 1.148 171 Y CB -0.482 38.013 38.460 0.060 0.000 0.981 171 Y HN 0.168 nan 8.280 nan 0.000 0.507 172 C N 0.066 119.591 119.300 0.374 0.000 2.432 172 C HA -0.149 4.311 4.460 -0.000 0.000 0.277 172 C C 3.053 178.150 174.990 0.178 0.000 1.249 172 C CA 1.216 60.400 59.018 0.278 0.000 1.725 172 C CB -1.765 26.172 27.740 0.328 0.000 2.028 172 C HN 0.724 nan 8.230 nan 0.000 0.477 173 A N 0.797 123.753 122.820 0.227 0.000 1.902 173 A HA 0.046 4.366 4.320 -0.000 0.000 0.217 173 A C 2.403 180.111 177.584 0.207 0.000 1.181 173 A CA 2.150 54.316 52.037 0.215 0.000 0.623 173 A CB -1.264 17.925 19.000 0.316 0.000 0.818 173 A HN 0.565 nan 8.150 nan 0.000 0.443 174 G N -0.383 108.624 108.800 0.344 0.000 2.418 174 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.217 174 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.217 174 G C 1.615 176.565 174.900 0.083 0.000 1.158 174 G CA 1.058 46.357 45.100 0.332 0.000 0.771 174 G HN 0.381 nan 8.290 nan 0.000 0.545 175 K N 0.975 121.359 120.400 -0.025 0.000 2.097 175 K HA 0.114 4.434 4.320 -0.000 0.000 0.205 175 K C 2.850 179.443 176.600 -0.011 0.000 1.050 175 K CA 1.105 57.340 56.287 -0.088 0.000 0.938 175 K CB -0.789 31.605 32.500 -0.178 0.000 0.718 175 K HN 0.261 nan 8.250 nan 0.000 0.442 176 A N 1.402 124.235 122.820 0.022 0.000 1.902 176 A HA -0.083 4.236 4.320 -0.000 0.000 0.217 176 A C 2.409 179.998 177.584 0.009 0.000 1.181 176 A CA 2.098 54.149 52.037 0.024 0.000 0.623 176 A CB -0.613 18.406 19.000 0.031 0.000 0.818 176 A HN 0.284 nan 8.150 nan 0.000 0.443 177 A N -0.256 122.563 122.820 -0.002 0.000 1.902 177 A HA -0.147 4.173 4.320 -0.000 0.000 0.217 177 A C 2.231 179.801 177.584 -0.023 0.000 1.181 177 A CA 1.542 53.562 52.037 -0.027 0.000 0.623 177 A CB -0.449 18.509 19.000 -0.070 0.000 0.818 177 A HN 0.545 nan 8.150 nan 0.000 0.443 178 R N -0.344 120.132 120.500 -0.040 0.000 2.083 178 R HA -0.143 4.197 4.340 -0.000 0.000 0.237 178 R C 1.728 177.975 176.300 -0.089 0.000 1.137 178 R CA 1.670 57.707 56.100 -0.105 0.000 0.951 178 R CB -0.437 29.770 30.300 -0.156 0.000 0.851 178 R HN 0.461 nan 8.270 nan 0.000 0.434 179 D N 0.134 120.523 120.400 -0.019 0.000 2.117 179 D HA -0.176 4.463 4.640 -0.000 0.000 0.197 179 D C 1.703 178.060 176.300 0.095 0.000 0.987 179 D CA 1.168 55.203 54.000 0.060 0.000 0.829 179 D CB -0.096 40.769 40.800 0.108 0.000 0.961 179 D HN 0.025 nan 8.370 nan 0.000 0.460 180 M N 0.001 119.638 119.600 0.061 0.000 2.132 180 M HA -0.036 4.444 4.480 -0.000 0.000 0.263 180 M C 1.753 178.107 176.300 0.090 0.000 1.065 180 M CA 1.267 56.605 55.300 0.063 0.000 1.122 180 M CB -0.450 32.167 32.600 0.029 0.000 1.365 180 M HN -0.001 nan 8.290 nan 0.000 0.411 181 L N -1.298 119.980 121.223 0.093 0.000 2.042 181 L HA -0.267 4.073 4.340 -0.000 0.000 0.210 181 L C 2.270 179.303 176.870 0.273 0.000 1.076 181 L CA 1.298 56.224 54.840 0.143 0.000 0.749 181 L CB -0.902 41.233 42.059 0.126 0.000 0.893 181 L HN 0.276 nan 8.230 nan 0.000 0.432 182 Y N 0.156 120.473 120.300 0.027 0.000 2.373 182 Y HA -0.174 4.376 4.550 -0.001 0.000 0.293 182 Y C 2.702 178.627 175.900 0.042 0.000 1.129 182 Y CA 0.626 58.747 58.100 0.035 0.000 1.226 182 Y CB -0.535 37.946 38.460 0.036 0.000 1.000 182 Y HN 0.282 nan 8.280 nan 0.000 0.549 183 Q N -0.915 118.993 119.800 0.179 0.000 2.079 183 Q HA -0.136 4.204 4.340 -0.000 0.000 0.200 183 Q C 2.348 178.389 176.000 0.070 0.000 0.974 183 Q CA 1.697 57.565 55.803 0.108 0.000 0.840 183 Q CB -0.259 28.533 28.738 0.091 0.000 0.898 183 Q HN 0.287 nan 8.270 nan 0.000 0.430 184 V N 1.149 121.105 119.914 0.070 0.000 2.307 184 V HA -0.251 3.869 4.120 -0.000 0.000 0.245 184 V C 2.215 178.324 176.094 0.024 0.000 1.045 184 V CA 1.462 63.788 62.300 0.044 0.000 1.024 184 V CB -0.563 31.286 31.823 0.044 0.000 0.651 184 V HN 0.318 nan 8.190 nan 0.000 0.449 185 L N 1.157 122.389 121.223 0.016 0.000 2.012 185 L HA -0.134 4.206 4.340 -0.000 0.000 0.210 185 L C 2.445 179.286 176.870 -0.049 0.000 1.073 185 L CA 2.498 57.313 54.840 -0.041 0.000 0.748 185 L CB -1.041 40.936 42.059 -0.136 0.000 0.891 185 L HN 0.221 nan 8.230 nan 0.000 0.431 186 A N -0.476 122.321 122.820 -0.039 0.000 1.908 186 A HA -0.123 4.196 4.320 -0.000 0.000 0.218 186 A C 2.449 180.032 177.584 -0.001 0.000 1.181 186 A CA 1.982 54.009 52.037 -0.017 0.000 0.627 186 A CB -1.201 17.812 19.000 0.021 0.000 0.818 186 A HN 0.620 nan 8.150 nan 0.000 0.445 187 A N -0.447 122.378 122.820 0.009 0.000 1.930 187 A HA -0.121 4.199 4.320 -0.000 0.000 0.217 187 A C 1.932 179.518 177.584 0.003 0.000 1.175 187 A CA 1.529 53.572 52.037 0.010 0.000 0.627 187 A CB -0.413 18.596 19.000 0.016 0.000 0.815 187 A HN 0.638 nan 8.150 nan 0.000 0.443 188 E N -0.221 119.978 120.200 -0.001 0.000 2.107 188 E HA -0.064 4.286 4.350 -0.000 0.000 0.191 188 E C -0.133 176.462 176.600 -0.008 0.000 0.982 188 E CA 0.700 57.099 56.400 -0.003 0.000 0.809 188 E CB 0.086 29.784 29.700 -0.002 0.000 0.756 188 E HN 0.442 nan 8.360 nan 0.000 0.459 189 E N 0.456 120.647 120.200 -0.016 0.000 2.376 189 E HA 0.134 4.483 4.350 -0.000 0.000 0.236 189 E C -2.141 174.448 176.600 -0.020 0.000 0.962 189 E CA -1.804 54.585 56.400 -0.018 0.000 0.768 189 E CB 1.266 30.950 29.700 -0.027 0.000 1.236 189 E HN 0.060 nan 8.360 nan 0.000 0.431 190 P HA -0.148 nan 4.420 nan 0.000 0.219 190 P C 1.321 178.607 177.300 -0.023 0.000 1.146 190 P CA 1.079 64.169 63.100 -0.017 0.000 0.808 190 P CB 0.323 32.015 31.700 -0.013 0.000 0.779 191 S N -2.327 113.361 115.700 -0.021 0.000 2.562 191 S HA 0.072 4.542 4.470 -0.000 0.000 0.221 191 S C 0.675 175.259 174.600 -0.026 0.000 0.975 191 S CA -0.106 58.080 58.200 -0.023 0.000 0.918 191 S CB -0.732 62.459 63.200 -0.015 0.000 0.772 191 S HN -0.140 nan 8.310 nan 0.000 0.531 192 V N 3.106 123.004 119.914 -0.027 0.000 2.427 192 V HA 0.460 4.580 4.120 -0.000 0.000 0.286 192 V C -0.040 176.044 176.094 -0.018 0.000 1.034 192 V CA -0.931 61.352 62.300 -0.029 0.000 0.893 192 V CB 1.390 33.185 31.823 -0.046 0.000 0.982 192 V HN 0.300 nan 8.190 nan 0.000 0.452 193 R N 3.536 124.041 120.500 0.009 0.000 2.210 193 R HA 0.462 4.802 4.340 -0.000 0.000 0.338 193 R C -0.898 175.499 176.300 0.162 0.000 1.062 193 R CA -0.266 55.885 56.100 0.084 0.000 0.902 193 R CB 1.089 31.441 30.300 0.088 0.000 1.050 193 R HN 0.474 nan 8.270 nan 0.000 0.461 194 V N 5.074 125.100 119.914 0.188 0.000 2.459 194 V HA 0.460 4.580 4.120 -0.000 0.000 0.295 194 V C -0.372 175.836 176.094 0.191 0.000 1.029 194 V CA -0.951 61.396 62.300 0.078 0.000 0.874 194 V CB 1.704 33.473 31.823 -0.090 0.000 0.985 194 V HN 0.495 nan 8.190 nan 0.000 0.438 195 L N 4.065 125.337 121.223 0.083 0.000 2.431 195 L HA 0.730 5.070 4.340 -0.000 0.000 0.266 195 L C -0.357 176.552 176.870 0.065 0.000 0.978 195 L CA 0.226 55.015 54.840 -0.085 0.000 0.822 195 L CB 2.593 44.274 42.059 -0.631 0.000 1.310 195 L HN 0.576 nan 8.230 nan 0.000 0.409 196 S N 4.018 119.738 115.700 0.033 0.000 2.498 196 S HA 0.461 4.931 4.470 -0.000 0.000 0.324 196 S C -1.487 173.038 174.600 -0.124 0.000 1.071 196 S CA -0.200 57.992 58.200 -0.014 0.000 1.113 196 S CB 0.413 63.620 63.200 0.012 0.000 0.976 196 S HN 0.490 nan 8.310 nan 0.000 0.462 197 Y N 3.127 123.283 120.300 -0.239 0.000 2.328 197 Y HA 0.621 5.171 4.550 -0.000 0.000 0.337 197 Y C -0.314 175.422 175.900 -0.273 0.000 0.966 197 Y CA -1.099 56.849 58.100 -0.253 0.000 1.136 197 Y CB 0.758 39.124 38.460 -0.158 0.000 1.170 197 Y HN 0.646 nan 8.280 nan 0.000 0.470 198 A N 9.155 131.472 122.820 -0.839 0.000 2.260 198 A HA 0.424 4.744 4.320 -0.000 0.000 0.312 198 A C -2.106 174.899 177.584 -0.966 0.000 1.321 198 A CA -1.640 50.012 52.037 -0.641 0.000 0.928 198 A CB 0.195 19.020 19.000 -0.292 0.000 1.158 198 A HN 0.687 nan 8.150 nan 0.000 0.542 199 P HA 0.111 nan 4.420 nan 0.000 0.242 199 P C 0.814 177.856 177.300 -0.430 0.000 1.197 199 P CA 1.345 64.023 63.100 -0.703 0.000 0.765 199 P CB -0.120 31.096 31.700 -0.806 0.000 0.936 200 G N 1.364 109.998 108.800 -0.276 0.000 2.757 200 G HA2 -0.128 3.831 3.960 -0.000 0.000 0.638 200 G HA3 -0.128 3.831 3.960 -0.000 0.000 0.638 200 G C -2.875 171.954 174.900 -0.117 0.000 1.344 200 G CA -0.662 44.346 45.100 -0.153 0.000 0.855 200 G HN 0.087 nan 8.290 nan 0.000 0.537 201 P HA 0.389 nan 4.420 nan 0.000 0.273 201 P C 0.331 177.591 177.300 -0.066 0.000 1.428 201 P CA -0.146 62.946 63.100 -0.014 0.000 0.995 201 P CB 0.121 31.846 31.700 0.042 0.000 1.286 202 L N 2.615 123.788 121.223 -0.082 0.000 2.417 202 L HA 0.229 4.569 4.340 -0.000 0.000 0.268 202 L C 1.082 177.932 176.870 -0.033 0.000 1.158 202 L CA -0.202 54.595 54.840 -0.071 0.000 0.819 202 L CB 0.277 42.310 42.059 -0.044 0.000 1.112 202 L HN 0.246 nan 8.230 nan 0.000 0.458 203 D N 2.885 123.271 120.400 -0.025 0.000 2.494 203 D HA 0.176 4.816 4.640 -0.000 0.000 0.217 203 D C -0.616 175.683 176.300 -0.002 0.000 1.153 203 D CA -0.113 53.881 54.000 -0.011 0.000 0.954 203 D CB -0.071 40.724 40.800 -0.008 0.000 1.034 203 D HN 0.653 nan 8.370 nan 0.000 0.518 204 N N 0.947 119.645 118.700 -0.003 0.000 3.439 204 N HA 0.176 4.916 4.740 -0.000 0.000 0.313 204 N C 0.394 175.899 175.510 -0.009 0.000 1.598 204 N CA -0.511 52.540 53.050 0.001 0.000 0.830 204 N CB 0.267 38.764 38.487 0.018 0.000 1.849 204 N HN -0.225 nan 8.380 nan 0.000 0.598 205 D N 0.059 120.454 120.400 -0.009 0.000 2.104 205 D HA -0.159 4.480 4.640 -0.000 0.000 0.194 205 D C 1.506 177.782 176.300 -0.039 0.000 0.994 205 D CA 1.555 55.542 54.000 -0.021 0.000 0.830 205 D CB -0.156 40.633 40.800 -0.018 0.000 0.959 205 D HN 0.573 nan 8.370 nan 0.000 0.452 206 M N 0.247 119.820 119.600 -0.044 0.000 2.117 206 M HA -0.245 4.235 4.480 -0.000 0.000 0.262 206 M C 2.161 178.404 176.300 -0.095 0.000 1.065 206 M CA 1.443 56.692 55.300 -0.085 0.000 1.114 206 M CB 0.092 32.642 32.600 -0.083 0.000 1.361 206 M HN -0.145 nan 8.290 nan 0.000 0.408 207 Q N 0.514 120.281 119.800 -0.054 0.000 2.050 207 Q HA -0.261 4.079 4.340 -0.000 0.000 0.202 207 Q C 1.920 177.904 176.000 -0.026 0.000 0.980 207 Q CA 2.350 58.135 55.803 -0.031 0.000 0.840 207 Q CB -0.407 28.322 28.738 -0.016 0.000 0.898 207 Q HN 0.674 nan 8.270 nan 0.000 0.424 208 Q N -0.720 119.063 119.800 -0.028 0.000 2.050 208 Q HA -0.190 4.150 4.340 -0.000 0.000 0.202 208 Q C 2.015 177.994 176.000 -0.035 0.000 0.980 208 Q CA 1.586 57.375 55.803 -0.023 0.000 0.840 208 Q CB -0.264 28.462 28.738 -0.021 0.000 0.898 208 Q HN 0.470 nan 8.270 nan 0.000 0.424 209 L N 0.662 121.849 121.223 -0.059 0.000 2.012 209 L HA -0.151 4.189 4.340 -0.000 0.000 0.210 209 L C 2.219 179.033 176.870 -0.092 0.000 1.073 209 L CA 2.326 57.117 54.840 -0.082 0.000 0.748 209 L CB -0.839 41.152 42.059 -0.113 0.000 0.891 209 L HN 0.270 nan 8.230 nan 0.000 0.431 210 A N -0.406 122.349 122.820 -0.108 0.000 1.877 210 A HA -0.252 4.068 4.320 -0.000 0.000 0.216 210 A C 2.540 180.164 177.584 0.067 0.000 1.186 210 A CA 1.798 53.800 52.037 -0.058 0.000 0.620 210 A CB -0.711 18.287 19.000 -0.004 0.000 0.822 210 A HN 0.522 nan 8.150 nan 0.000 0.443 211 R N -0.087 120.439 120.500 0.043 0.000 2.091 211 R HA -0.179 4.161 4.340 -0.000 0.000 0.238 211 R C 1.867 178.184 176.300 0.028 0.000 1.136 211 R CA 1.997 58.121 56.100 0.041 0.000 0.959 211 R CB -0.232 30.079 30.300 0.018 0.000 0.856 211 R HN 0.693 nan 8.270 nan 0.000 0.437 212 E N -1.264 118.941 120.200 0.009 0.000 2.250 212 E HA -0.054 4.295 4.350 -0.000 0.000 0.192 212 E C 1.432 178.034 176.600 0.003 0.000 0.986 212 E CA 1.400 57.802 56.400 0.003 0.000 0.849 212 E CB 0.467 30.162 29.700 -0.009 0.000 0.797 212 E HN 0.514 nan 8.360 nan 0.000 0.482 213 T N -2.253 112.299 114.554 -0.003 0.000 3.023 213 T HA 0.150 4.500 4.350 -0.000 0.000 0.253 213 T C 0.944 175.657 174.700 0.023 0.000 1.038 213 T CA -0.407 61.689 62.100 -0.007 0.000 0.962 213 T CB 0.367 69.210 68.868 -0.042 0.000 1.018 213 T HN -0.216 nan 8.240 nan 0.000 0.521 214 S N 2.305 118.049 115.700 0.074 0.000 2.544 214 S HA 0.123 4.593 4.470 -0.000 0.000 0.290 214 S C 1.337 176.003 174.600 0.110 0.000 1.276 214 S CA -0.300 57.997 58.200 0.162 0.000 1.075 214 S CB 1.084 64.449 63.200 0.275 0.000 0.849 214 S HN 0.504 nan 8.310 nan 0.000 0.494 215 K N 2.841 123.309 120.400 0.112 0.000 2.026 215 K HA -0.146 4.174 4.320 -0.000 0.000 0.208 215 K C 0.414 177.055 176.600 0.069 0.000 1.048 215 K CA 1.203 57.536 56.287 0.077 0.000 0.929 215 K CB -0.066 32.481 32.500 0.078 0.000 0.713 215 K HN 0.666 nan 8.250 nan 0.000 0.439 216 D N 0.362 120.813 120.400 0.084 0.000 2.450 216 D HA 0.010 4.650 4.640 -0.000 0.000 0.247 216 D C -1.855 174.468 176.300 0.038 0.000 1.162 216 D CA -1.450 52.582 54.000 0.054 0.000 0.879 216 D CB 1.462 42.290 40.800 0.047 0.000 1.163 216 D HN 0.006 nan 8.370 nan 0.000 0.472 217 P HA -0.155 nan 4.420 nan 0.000 0.214 217 P C 0.791 178.097 177.300 0.010 0.000 1.163 217 P CA 1.172 64.282 63.100 0.017 0.000 0.883 217 P CB 0.168 31.875 31.700 0.012 0.000 0.788 218 E N -0.927 119.276 120.200 0.005 0.000 2.077 218 E HA -0.177 4.173 4.350 -0.000 0.000 0.193 218 E C 1.916 178.512 176.600 -0.007 0.000 0.989 218 E CA 0.791 57.189 56.400 -0.002 0.000 0.800 218 E CB -0.695 29.002 29.700 -0.006 0.000 0.746 218 E HN 0.088 nan 8.360 nan 0.000 0.452 219 L N 1.487 122.705 121.223 -0.009 0.000 2.017 219 L HA -0.159 4.181 4.340 -0.000 0.000 0.208 219 L C 2.199 179.057 176.870 -0.019 0.000 1.073 219 L CA 1.709 56.528 54.840 -0.035 0.000 0.745 219 L CB -0.334 41.688 42.059 -0.063 0.000 0.894 219 L HN -0.061 nan 8.230 nan 0.000 0.432 220 R N -0.947 119.562 120.500 0.015 0.000 2.083 220 R HA -0.186 4.153 4.340 -0.000 0.000 0.237 220 R C 2.504 178.809 176.300 0.009 0.000 1.137 220 R CA 1.626 57.741 56.100 0.025 0.000 0.951 220 R CB -0.752 29.567 30.300 0.031 0.000 0.851 220 R HN 0.545 nan 8.270 nan 0.000 0.434 221 S N 0.944 116.646 115.700 0.004 0.000 2.359 221 S HA -0.225 4.245 4.470 -0.000 0.000 0.224 221 S C 1.985 176.581 174.600 -0.006 0.000 1.035 221 S CA 1.809 60.008 58.200 -0.000 0.000 1.018 221 S CB -0.122 63.077 63.200 -0.001 0.000 0.876 221 S HN 0.326 nan 8.310 nan 0.000 0.448 222 K N 0.462 120.854 120.400 -0.014 0.000 2.026 222 K HA -0.056 4.264 4.320 -0.000 0.000 0.208 222 K C 2.241 178.827 176.600 -0.022 0.000 1.048 222 K CA 1.621 57.895 56.287 -0.020 0.000 0.929 222 K CB -0.397 32.085 32.500 -0.030 0.000 0.713 222 K HN 0.477 nan 8.250 nan 0.000 0.439 223 L N 0.834 122.042 121.223 -0.025 0.000 2.083 223 L HA -0.189 4.151 4.340 -0.000 0.000 0.209 223 L C 2.739 179.607 176.870 -0.002 0.000 1.083 223 L CA 1.346 56.177 54.840 -0.015 0.000 0.752 223 L CB -0.490 41.569 42.059 0.001 0.000 0.899 223 L HN 0.336 nan 8.230 nan 0.000 0.433 224 Q N 0.088 119.889 119.800 0.001 0.000 2.084 224 Q HA -0.265 4.075 4.340 -0.000 0.000 0.202 224 Q C 2.248 178.249 176.000 0.002 0.000 0.978 224 Q CA 1.632 57.437 55.803 0.003 0.000 0.844 224 Q CB -0.098 28.642 28.738 0.004 0.000 0.898 224 Q HN 0.363 nan 8.270 nan 0.000 0.426 225 K N 0.874 121.273 120.400 -0.001 0.000 2.057 225 K HA -0.153 4.167 4.320 -0.000 0.000 0.207 225 K C 2.021 178.622 176.600 0.002 0.000 1.049 225 K CA 0.878 57.164 56.287 -0.000 0.000 0.931 225 K CB -0.081 32.416 32.500 -0.004 0.000 0.714 225 K HN 0.136 nan 8.250 nan 0.000 0.440 226 L N 0.977 122.200 121.223 0.001 0.000 2.013 226 L HA -0.265 4.075 4.340 -0.000 0.000 0.212 226 L C 2.720 179.597 176.870 0.012 0.000 1.073 226 L CA 1.721 56.565 54.840 0.007 0.000 0.753 226 L CB -0.455 41.607 42.059 0.005 0.000 0.890 226 L HN 0.290 nan 8.230 nan 0.000 0.432 227 K N 0.058 120.463 120.400 0.008 0.000 2.001 227 K HA -0.188 4.132 4.320 -0.000 0.000 0.208 227 K C 2.377 178.982 176.600 0.010 0.000 1.048 227 K CA 1.803 58.095 56.287 0.009 0.000 0.932 227 K CB -0.083 32.420 32.500 0.006 0.000 0.715 227 K HN 0.347 nan 8.250 nan 0.000 0.437 228 S N 0.891 116.596 115.700 0.008 0.000 2.370 228 S HA -0.164 4.306 4.470 -0.000 0.000 0.226 228 S C 1.295 175.901 174.600 0.010 0.000 1.033 228 S CA 1.692 59.897 58.200 0.008 0.000 1.011 228 S CB -0.476 62.727 63.200 0.006 0.000 0.852 228 S HN 0.315 nan 8.310 nan 0.000 0.457 229 D N 1.638 122.044 120.400 0.011 0.000 2.363 229 D HA 0.248 4.887 4.640 -0.000 0.000 0.226 229 D C 1.390 177.702 176.300 0.021 0.000 1.020 229 D CA 0.826 54.834 54.000 0.014 0.000 0.892 229 D CB -0.593 40.215 40.800 0.012 0.000 0.900 229 D HN 0.651 nan 8.370 nan 0.000 0.531 230 G N 0.524 109.337 108.800 0.021 0.000 2.249 230 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.273 230 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.273 230 G C 0.960 175.884 174.900 0.040 0.000 1.036 230 G CA 0.456 45.573 45.100 0.027 0.000 0.824 230 G HN 0.489 nan 8.290 nan 0.000 0.504 231 A N -0.780 122.064 122.820 0.041 0.000 2.275 231 A HA 0.641 4.961 4.320 -0.000 0.000 0.212 231 A C 1.262 178.892 177.584 0.076 0.000 1.201 231 A CA 0.149 52.224 52.037 0.064 0.000 0.843 231 A CB 0.180 19.209 19.000 0.050 0.000 0.873 231 A HN 0.609 nan 8.150 nan 0.000 0.492 232 L N 0.934 122.183 121.223 0.042 0.000 2.426 232 L HA 0.204 4.544 4.340 -0.000 0.000 0.271 232 L C -0.249 176.619 176.870 -0.005 0.000 1.169 232 L CA -0.455 54.397 54.840 0.020 0.000 0.836 232 L CB 1.306 43.368 42.059 0.005 0.000 1.112 232 L HN -0.022 nan 8.230 nan 0.000 0.465 233 V N 1.876 121.747 119.914 -0.071 0.000 2.546 233 V HA 0.026 4.146 4.120 -0.000 0.000 0.284 233 V C 0.101 176.117 176.094 -0.129 0.000 1.050 233 V CA -0.485 61.708 62.300 -0.179 0.000 0.981 233 V CB 1.524 33.033 31.823 -0.523 0.000 0.990 233 V HN 0.729 nan 8.190 nan 0.000 0.474 234 D N 2.768 123.117 120.400 -0.086 0.000 2.389 234 D HA 0.065 4.705 4.640 -0.000 0.000 0.247 234 D C 1.033 177.317 176.300 -0.026 0.000 1.128 234 D CA -0.111 53.869 54.000 -0.034 0.000 0.884 234 D CB 1.134 41.931 40.800 -0.006 0.000 1.194 234 D HN 0.569 nan 8.370 nan 0.000 0.441 235 C N 3.037 122.348 119.300 0.019 0.000 2.401 235 C HA -0.057 4.403 4.460 -0.000 0.000 0.276 235 C C 2.576 177.603 174.990 0.062 0.000 1.233 235 C CA 1.131 60.204 59.018 0.092 0.000 1.753 235 C CB -1.294 26.497 27.740 0.086 0.000 2.029 235 C HN 0.888 nan 8.230 nan 0.000 0.478 236 G N -0.219 108.587 108.800 0.010 0.000 2.408 236 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.217 236 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.217 236 G C 1.654 176.575 174.900 0.035 0.000 1.150 236 G CA 1.576 46.672 45.100 -0.007 0.000 0.776 236 G HN 0.516 nan 8.290 nan 0.000 0.542 237 T N 0.605 115.191 114.554 0.053 0.000 2.746 237 T HA -0.147 4.203 4.350 -0.000 0.000 0.267 237 T C 2.644 177.465 174.700 0.203 0.000 1.039 237 T CA 1.633 63.798 62.100 0.109 0.000 1.142 237 T CB -0.310 68.614 68.868 0.094 0.000 0.866 237 T HN 0.309 nan 8.240 nan 0.000 0.444 238 S N 0.672 116.452 115.700 0.133 0.000 2.368 238 S HA -0.013 4.457 4.470 -0.000 0.000 0.224 238 S C 2.426 177.302 174.600 0.459 0.000 1.029 238 S CA 1.156 59.530 58.200 0.289 0.000 0.988 238 S CB -0.539 62.735 63.200 0.124 0.000 0.838 238 S HN 0.517 nan 8.310 nan 0.000 0.462 239 A N 0.769 123.764 122.820 0.291 0.000 1.940 239 A HA -0.192 4.128 4.320 -0.000 0.000 0.219 239 A C 2.113 179.704 177.584 0.011 0.000 1.176 239 A CA 1.926 53.960 52.037 -0.005 0.000 0.631 239 A CB -0.867 17.957 19.000 -0.294 0.000 0.814 239 A HN 0.710 nan 8.150 nan 0.000 0.446 240 Q N -0.725 119.108 119.800 0.054 0.000 2.119 240 Q HA -0.226 4.114 4.340 -0.000 0.000 0.201 240 Q C 2.077 178.106 176.000 0.048 0.000 0.972 240 Q CA 1.901 57.727 55.803 0.039 0.000 0.847 240 Q CB -0.084 28.689 28.738 0.057 0.000 0.903 240 Q HN 0.511 nan 8.270 nan 0.000 0.433 241 K N 0.341 120.817 120.400 0.128 0.000 2.057 241 K HA -0.169 4.150 4.320 -0.000 0.000 0.207 241 K C 1.864 178.421 176.600 -0.072 0.000 1.049 241 K CA 1.096 57.438 56.287 0.092 0.000 0.931 241 K CB -0.555 32.106 32.500 0.268 0.000 0.714 241 K HN 0.255 nan 8.250 nan 0.000 0.440 242 L N 0.689 121.784 121.223 -0.214 0.000 2.017 242 L HA -0.072 4.268 4.340 -0.000 0.000 0.208 242 L C 1.879 178.608 176.870 -0.235 0.000 1.073 242 L CA 1.692 56.225 54.840 -0.512 0.000 0.745 242 L CB -0.543 41.193 42.059 -0.539 0.000 0.894 242 L HN 0.278 nan 8.230 nan 0.000 0.432 243 L N -0.632 120.516 121.223 -0.124 0.000 2.083 243 L HA -0.124 4.215 4.340 -0.000 0.000 0.209 243 L C 2.528 179.373 176.870 -0.041 0.000 1.083 243 L CA 1.192 55.989 54.840 -0.072 0.000 0.752 243 L CB -1.382 40.645 42.059 -0.054 0.000 0.899 243 L HN 0.487 nan 8.230 nan 0.000 0.433 244 G N 0.116 108.895 108.800 -0.035 0.000 2.418 244 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.217 244 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.217 244 G C 1.630 176.534 174.900 0.007 0.000 1.158 244 G CA 0.504 45.599 45.100 -0.010 0.000 0.771 244 G HN 0.216 nan 8.290 nan 0.000 0.545 245 L N -0.068 121.146 121.223 -0.015 0.000 2.042 245 L HA -0.041 4.299 4.340 -0.000 0.000 0.210 245 L C 2.920 179.876 176.870 0.143 0.000 1.076 245 L CA 0.694 55.562 54.840 0.046 0.000 0.749 245 L CB -0.397 41.625 42.059 -0.063 0.000 0.893 245 L HN 0.192 nan 8.230 nan 0.000 0.432 246 L N -0.963 120.299 121.223 0.064 0.000 2.093 246 L HA -0.217 4.122 4.340 -0.000 0.000 0.208 246 L C 2.663 179.594 176.870 0.102 0.000 1.085 246 L CA 1.193 56.111 54.840 0.129 0.000 0.755 246 L CB -0.469 41.611 42.059 0.035 0.000 0.904 246 L HN 0.364 nan 8.230 nan 0.000 0.435 247 Q N 0.007 119.838 119.800 0.051 0.000 2.049 247 Q HA -0.175 4.165 4.340 -0.000 0.000 0.198 247 Q C 2.240 178.258 176.000 0.031 0.000 0.971 247 Q CA 1.259 57.080 55.803 0.030 0.000 0.833 247 Q CB 0.029 28.775 28.738 0.013 0.000 0.896 247 Q HN 0.446 nan 8.270 nan 0.000 0.434 248 K N 0.531 120.957 120.400 0.044 0.000 2.057 248 K HA -0.148 4.172 4.320 -0.000 0.000 0.207 248 K C 0.391 177.000 176.600 0.014 0.000 1.049 248 K CA 1.010 57.316 56.287 0.032 0.000 0.931 248 K CB -0.024 32.503 32.500 0.045 0.000 0.714 248 K HN 0.078 nan 8.250 nan 0.000 0.440 249 D N 0.311 120.741 120.400 0.051 0.000 2.723 249 D HA -0.120 4.520 4.640 -0.000 0.000 0.236 249 D C 0.138 176.293 176.300 -0.242 0.000 1.138 249 D CA 1.257 55.198 54.000 -0.097 0.000 0.676 249 D CB -1.053 39.684 40.800 -0.105 0.000 1.069 249 D HN 0.460 nan 8.370 nan 0.000 0.430 250 T N -2.585 111.898 114.554 -0.118 0.000 3.044 250 T HA 0.258 4.608 4.350 -0.000 0.000 0.260 250 T C 0.992 175.642 174.700 -0.082 0.000 1.019 250 T CA -0.339 61.695 62.100 -0.110 0.000 0.921 250 T CB -0.494 68.364 68.868 -0.017 0.000 1.053 250 T HN 0.293 nan 8.240 nan 0.000 0.533 251 F N 2.083 122.040 119.950 0.012 0.000 2.506 251 F HA 0.639 5.165 4.527 -0.000 0.000 0.351 251 F C 0.426 176.240 175.800 0.023 0.000 1.136 251 F CA -1.734 56.281 58.000 0.024 0.000 1.298 251 F CB 0.341 39.361 39.000 0.033 0.000 1.145 251 F HN -0.075 nan 8.300 nan 0.000 0.593 252 Q N 2.389 122.325 119.800 0.227 0.000 2.296 252 Q HA 0.193 4.533 4.340 -0.000 0.000 0.262 252 Q C -0.155 176.000 176.000 0.258 0.000 0.981 252 Q CA -0.022 55.865 55.803 0.140 0.000 0.905 252 Q CB 1.056 29.864 28.738 0.116 0.000 1.186 252 Q HN 0.851 nan 8.270 nan 0.000 0.399 253 S N 3.286 119.080 115.700 0.157 0.000 2.525 253 S HA 0.406 4.875 4.470 -0.000 0.000 0.285 253 S C 0.932 175.628 174.600 0.161 0.000 1.283 253 S CA 1.024 59.344 58.200 0.199 0.000 1.072 253 S CB -0.426 62.821 63.200 0.079 0.000 0.867 253 S HN 1.218 nan 8.310 nan 0.000 0.492 254 G N 2.828 111.734 108.800 0.176 0.000 2.195 254 G HA2 -0.145 3.814 3.960 -0.000 0.000 0.246 254 G HA3 -0.145 3.814 3.960 -0.000 0.000 0.246 254 G C 0.269 175.266 174.900 0.161 0.000 0.984 254 G CA 0.060 45.247 45.100 0.146 0.000 0.633 254 G HN 1.342 nan 8.290 nan 0.000 0.525 255 A N -0.119 122.805 122.820 0.175 0.000 2.386 255 A HA 0.610 4.930 4.320 -0.000 0.000 0.248 255 A C 0.071 177.753 177.584 0.163 0.000 1.082 255 A CA 0.600 52.737 52.037 0.168 0.000 0.789 255 A CB 0.248 19.354 19.000 0.175 0.000 1.025 255 A HN 1.265 nan 8.150 nan 0.000 0.490 256 H N 0.846 119.960 119.070 0.074 0.000 2.640 256 H HA 0.539 5.095 4.556 -0.000 0.000 0.297 256 H C -1.094 174.268 175.328 0.056 0.000 1.073 256 H CA -0.354 55.726 56.048 0.054 0.000 1.305 256 H CB 0.658 30.444 29.762 0.039 0.000 1.404 256 H HN 0.321 nan 8.280 nan 0.000 0.459 257 V N 5.233 125.122 119.914 -0.042 0.000 2.495 257 V HA 0.162 4.281 4.120 -0.000 0.000 0.298 257 V C -0.069 175.998 176.094 -0.045 0.000 1.031 257 V CA -0.802 61.534 62.300 0.061 0.000 0.871 257 V CB 1.669 33.552 31.823 0.101 0.000 0.988 257 V HN 0.867 nan 8.190 nan 0.000 0.432 258 D N 1.515 121.946 120.400 0.051 0.000 2.217 258 D HA 0.329 4.969 4.640 -0.000 0.000 0.248 258 D C 0.709 177.017 176.300 0.013 0.000 1.008 258 D CA -0.556 53.435 54.000 -0.015 0.000 0.914 258 D CB 1.322 42.217 40.800 0.158 0.000 1.182 258 D HN 0.362 nan 8.370 nan 0.000 0.451 259 F N 2.033 121.838 119.950 -0.242 0.000 2.154 259 F HA -0.206 4.320 4.527 -0.000 0.000 0.301 259 F C 0.790 176.484 175.800 -0.176 0.000 1.087 259 F CA 1.548 59.432 58.000 -0.194 0.000 1.274 259 F CB -0.204 38.544 39.000 -0.419 0.000 1.009 259 F HN 0.495 nan 8.300 nan 0.000 0.485 260 Y N 0.423 120.717 120.300 -0.010 0.000 2.502 260 Y HA 0.077 4.627 4.550 -0.000 0.000 0.295 260 Y C 1.014 176.874 175.900 -0.066 0.000 1.193 260 Y CA -0.426 57.627 58.100 -0.079 0.000 1.295 260 Y CB -0.929 37.572 38.460 0.069 0.000 1.059 260 Y HN -0.045 nan 8.280 nan 0.000 0.514 261 D N 0.000 120.438 120.400 0.063 0.000 6.856 261 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 261 D CA 0.000 54.037 54.000 0.062 0.000 0.868 261 D CB 0.000 40.849 40.800 0.082 0.000 0.688 261 D HN 0.000 nan 8.370 nan 0.000 0.683