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 1kjq_1_B DATA FIRST_RESID 2 DATA SEQUENCE TLLGTALRPA ATRVMLLGSG ELGKEVAIEC QRLGVEVIAV DRYADAPAMH DATA SEQUENCE VAHRSHVINM LDGDALRRVV ELEKPHYIVP EIEAIATDML IQLEEEGLNV DATA SEQUENCE VPCARATKLT MNREGIRRLA AEELQLPTST YRFADSESLF REAVADIGYP DATA SEQUENCE CIVKPVMSXX XXGQTFIRSA EQLAQAWKYA QQGXXAGAGR VIVEGVVKFD DATA SEQUENCE FEITLLTVSA VDGVHFCAPV GHRQEDGDYR ESWQPQQMSP LALERAQEIA DATA SEQUENCE RKVVLALGGY GLFGVELFVC GDEVIFSEVS PRPHDTGMVT LISQDLSEFA DATA SEQUENCE LHVRAFLGLP VGGIRQYGPA ASAVILPQLT SQNVTFDNVQ NAVGADLQIR DATA SEQUENCE LFGKPEIDGS RRLGVALATA ESVVDAIERA KHAAGQVKVQ G 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.707 174.700 0.012 0.000 1.109 2 T CA 0.000 62.117 62.100 0.028 0.000 1.349 2 T CB 0.000 68.878 68.868 0.016 0.000 0.612 3 L N 4.475 125.707 121.223 0.014 0.000 2.333 3 L HA 0.827 5.165 4.340 -0.003 0.000 0.280 3 L C -1.567 175.295 176.870 -0.013 0.000 1.004 3 L CA -0.503 54.335 54.840 -0.003 0.000 0.820 3 L CB 0.849 42.904 42.059 -0.008 0.000 1.247 3 L HN 0.648 nan 8.230 nan 0.000 0.416 4 L N 5.044 126.257 121.223 -0.017 0.000 2.346 4 L HA 0.726 5.064 4.340 -0.003 0.000 0.276 4 L C 0.743 177.598 176.870 -0.026 0.000 1.006 4 L CA -0.654 54.172 54.840 -0.023 0.000 0.817 4 L CB 1.771 43.820 42.059 -0.017 0.000 1.272 4 L HN 0.778 nan 8.230 nan 0.000 0.421 5 G N 1.074 109.852 108.800 -0.036 0.000 2.510 5 G HA2 0.445 4.403 3.960 -0.003 0.000 0.280 5 G HA3 0.445 4.403 3.960 -0.003 0.000 0.280 5 G C -0.601 174.292 174.900 -0.012 0.000 1.386 5 G CA -0.245 44.840 45.100 -0.024 0.000 1.047 5 G HN 0.448 nan 8.290 nan 0.000 0.527 6 T N 0.664 115.212 114.554 -0.010 0.000 2.758 6 T HA 0.571 4.919 4.350 -0.003 0.000 0.285 6 T C 0.556 175.242 174.700 -0.023 0.000 0.981 6 T CA 0.063 62.159 62.100 -0.007 0.000 0.965 6 T CB 1.179 70.045 68.868 -0.003 0.000 0.927 6 T HN 0.831 nan 8.240 nan 0.000 0.448 7 A N 3.463 126.263 122.820 -0.033 0.000 2.561 7 A HA 0.402 4.720 4.320 -0.003 0.000 0.234 7 A C 1.283 178.784 177.584 -0.138 0.000 1.055 7 A CA 0.148 52.107 52.037 -0.129 0.000 0.756 7 A CB -0.643 18.235 19.000 -0.203 0.000 0.986 7 A HN 1.175 nan 8.150 nan 0.000 0.505 8 L N -0.856 120.259 121.223 -0.180 0.000 5.044 8 L HA -0.193 4.145 4.340 -0.003 0.000 0.412 8 L C 0.596 177.437 176.870 -0.048 0.000 0.971 8 L CA 0.799 55.571 54.840 -0.113 0.000 1.411 8 L CB -1.300 40.708 42.059 -0.084 0.000 1.884 8 L HN 0.793 nan 8.230 nan 0.000 0.631 9 R N 0.029 120.507 120.500 -0.036 0.000 2.674 9 R HA 0.428 4.766 4.340 -0.003 0.000 0.266 9 R C -1.308 174.990 176.300 -0.004 0.000 1.016 9 R CA -2.186 53.905 56.100 -0.014 0.000 1.062 9 R CB -0.129 30.166 30.300 -0.009 0.000 1.142 9 R HN -0.269 nan 8.270 nan 0.000 0.517 10 P HA -0.131 nan 4.420 nan 0.000 0.216 10 P C 0.512 177.826 177.300 0.024 0.000 1.153 10 P CA 1.628 64.735 63.100 0.012 0.000 0.858 10 P CB 0.169 31.875 31.700 0.009 0.000 0.789 11 A N -1.281 121.549 122.820 0.017 0.000 2.327 11 A HA 0.470 4.788 4.320 -0.003 0.000 0.228 11 A C 1.007 178.599 177.584 0.014 0.000 1.275 11 A CA 0.039 52.088 52.037 0.020 0.000 0.875 11 A CB -1.139 17.864 19.000 0.005 0.000 0.925 11 A HN 0.224 nan 8.150 nan 0.000 0.493 12 A N 0.034 122.868 122.820 0.024 0.000 2.555 12 A HA 0.397 4.715 4.320 -0.003 0.000 0.233 12 A C 0.594 178.201 177.584 0.039 0.000 1.060 12 A CA 0.595 52.642 52.037 0.018 0.000 0.759 12 A CB -0.192 18.812 19.000 0.008 0.000 0.995 12 A HN 0.329 nan 8.150 nan 0.000 0.506 13 T N 3.289 117.840 114.554 -0.006 0.000 2.743 13 T HA 0.423 4.771 4.350 -0.003 0.000 0.293 13 T C 0.147 174.978 174.700 0.217 0.000 0.945 13 T CA -0.051 62.021 62.100 -0.047 0.000 1.030 13 T CB 0.245 69.100 68.868 -0.021 0.000 0.912 13 T HN 0.589 nan 8.240 nan 0.000 0.483 14 R N 2.248 123.078 120.500 0.550 0.000 2.445 14 R HA 0.636 4.974 4.340 -0.003 0.000 0.308 14 R C -1.141 175.375 176.300 0.360 0.000 0.961 14 R CA -0.745 55.568 56.100 0.354 0.000 0.862 14 R CB 1.820 32.253 30.300 0.222 0.000 1.144 14 R HN 0.345 nan 8.270 nan 0.000 0.447 15 V N 4.656 124.727 119.914 0.262 0.000 2.448 15 V HA 0.368 4.486 4.120 -0.003 0.000 0.295 15 V C -0.207 175.970 176.094 0.138 0.000 1.025 15 V CA -0.677 61.761 62.300 0.229 0.000 0.859 15 V CB 1.759 33.715 31.823 0.222 0.000 0.988 15 V HN 0.723 nan 8.190 nan 0.000 0.431 16 M N 6.485 126.138 119.600 0.089 0.000 2.149 16 M HA 0.582 5.060 4.480 -0.003 0.000 0.342 16 M C -1.549 174.769 176.300 0.031 0.000 1.068 16 M CA -0.487 54.849 55.300 0.060 0.000 0.991 16 M CB 1.042 33.664 32.600 0.037 0.000 1.596 16 M HN 0.510 nan 8.290 nan 0.000 0.439 17 L N 6.567 127.813 121.223 0.038 0.000 2.264 17 L HA 0.410 4.748 4.340 -0.003 0.000 0.289 17 L C -0.865 176.013 176.870 0.014 0.000 1.044 17 L CA -0.495 54.359 54.840 0.023 0.000 0.807 17 L CB 0.923 42.998 42.059 0.027 0.000 1.192 17 L HN 0.711 nan 8.230 nan 0.000 0.425 18 L N 4.447 125.673 121.223 0.005 0.000 2.287 18 L HA 0.607 4.945 4.340 -0.003 0.000 0.280 18 L C 0.404 177.276 176.870 0.003 0.000 1.055 18 L CA -0.405 54.437 54.840 0.003 0.000 0.863 18 L CB 0.781 42.839 42.059 -0.002 0.000 1.245 18 L HN 0.894 nan 8.230 nan 0.000 0.432 19 G N 1.491 110.291 108.800 0.000 0.000 3.444 19 G HA2 -0.131 3.827 3.960 -0.003 0.000 0.685 19 G HA3 -0.131 3.827 3.960 -0.003 0.000 0.685 19 G C -0.228 174.661 174.900 -0.018 0.000 1.145 19 G CA -0.776 44.324 45.100 0.001 0.000 0.973 19 G HN 0.420 nan 8.290 nan 0.000 0.525 20 S N 1.274 116.949 115.700 -0.041 0.000 2.661 20 S HA 0.547 5.015 4.470 -0.003 0.000 0.245 20 S C 1.286 175.842 174.600 -0.073 0.000 1.117 20 S CA 0.243 58.401 58.200 -0.070 0.000 1.091 20 S CB 0.563 63.696 63.200 -0.112 0.000 0.887 20 S HN 1.370 nan 8.310 nan 0.000 0.491 21 G N 1.911 110.679 108.800 -0.053 0.000 2.553 21 G HA2 0.212 4.170 3.960 -0.003 0.000 0.278 21 G HA3 0.212 4.170 3.960 -0.003 0.000 0.278 21 G C 0.998 175.770 174.900 -0.214 0.000 1.349 21 G CA -0.356 44.697 45.100 -0.079 0.000 1.037 21 G HN 0.381 nan 8.290 nan 0.000 0.508 22 E N -0.520 119.446 120.200 -0.389 0.000 2.160 22 E HA -0.160 4.188 4.350 -0.003 0.000 0.195 22 E C 2.305 178.583 176.600 -0.535 0.000 0.991 22 E CA 0.962 56.947 56.400 -0.692 0.000 0.810 22 E CB -0.347 28.329 29.700 -1.706 0.000 0.742 22 E HN 0.495 nan 8.360 nan 0.000 0.466 23 L N 0.670 121.692 121.223 -0.335 0.000 2.044 23 L HA 0.025 4.363 4.340 -0.003 0.000 0.205 23 L C 2.814 179.560 176.870 -0.207 0.000 1.075 23 L CA 1.208 55.928 54.840 -0.200 0.000 0.747 23 L CB -0.965 41.134 42.059 0.065 0.000 0.903 23 L HN 0.240 nan 8.230 nan 0.000 0.435 24 G N 0.164 108.889 108.800 -0.124 0.000 2.450 24 G HA2 -0.297 3.661 3.960 -0.003 0.000 0.220 24 G HA3 -0.297 3.661 3.960 -0.003 0.000 0.220 24 G C 1.691 176.515 174.900 -0.127 0.000 1.130 24 G CA 0.790 45.849 45.100 -0.069 0.000 0.760 24 G HN 0.280 nan 8.290 nan 0.000 0.557 25 K N 0.198 120.471 120.400 -0.212 0.000 2.032 25 K HA -0.118 4.200 4.320 -0.003 0.000 0.209 25 K C 2.338 178.795 176.600 -0.239 0.000 1.048 25 K CA 1.403 57.566 56.287 -0.205 0.000 0.927 25 K CB -0.079 32.283 32.500 -0.230 0.000 0.712 25 K HN 0.188 nan 8.250 nan 0.000 0.441 26 E N 0.296 120.232 120.200 -0.439 0.000 2.152 26 E HA -0.117 4.231 4.350 -0.003 0.000 0.192 26 E C 2.092 178.561 176.600 -0.218 0.000 0.983 26 E CA 0.784 56.881 56.400 -0.505 0.000 0.818 26 E CB -0.004 28.991 29.700 -1.175 0.000 0.758 26 E HN 0.149 nan 8.360 nan 0.000 0.467 27 V N 1.640 121.494 119.914 -0.101 0.000 2.343 27 V HA -0.243 3.875 4.120 -0.003 0.000 0.247 27 V C 2.463 178.601 176.094 0.073 0.000 1.051 27 V CA 1.752 64.128 62.300 0.126 0.000 1.036 27 V CB -0.791 31.174 31.823 0.236 0.000 0.654 27 V HN 0.230 nan 8.190 nan 0.000 0.451 28 A N -0.057 122.772 122.820 0.015 0.000 1.902 28 A HA -0.192 4.126 4.320 -0.003 0.000 0.217 28 A C 2.182 179.764 177.584 -0.004 0.000 1.181 28 A CA 1.960 54.005 52.037 0.015 0.000 0.623 28 A CB -0.563 18.427 19.000 -0.018 0.000 0.818 28 A HN 0.500 nan 8.150 nan 0.000 0.443 29 I N -0.287 120.262 120.570 -0.035 0.000 2.208 29 I HA -0.235 3.933 4.170 -0.003 0.000 0.245 29 I C 2.397 178.510 176.117 -0.007 0.000 1.097 29 I CA 1.336 62.617 61.300 -0.032 0.000 1.363 29 I CB -0.291 37.679 38.000 -0.050 0.000 1.051 29 I HN 0.291 nan 8.210 nan 0.000 0.413 30 E N 0.084 120.289 120.200 0.008 0.000 2.150 30 E HA -0.179 4.169 4.350 -0.003 0.000 0.193 30 E C 2.366 178.962 176.600 -0.007 0.000 0.985 30 E CA 1.119 57.525 56.400 0.010 0.000 0.814 30 E CB -0.481 29.241 29.700 0.037 0.000 0.752 30 E HN 0.536 nan 8.360 nan 0.000 0.466 31 C N 1.085 120.396 119.300 0.018 0.000 2.453 31 C HA -0.066 4.392 4.460 -0.003 0.000 0.277 31 C C 2.615 177.631 174.990 0.044 0.000 1.262 31 C CA 0.344 59.380 59.018 0.031 0.000 1.718 31 C CB -0.602 27.195 27.740 0.096 0.000 2.031 31 C HN 0.439 nan 8.230 nan 0.000 0.480 32 Q N 0.571 120.397 119.800 0.042 0.000 2.135 32 Q HA -0.158 4.180 4.340 -0.003 0.000 0.204 32 Q C 2.218 178.236 176.000 0.030 0.000 0.981 32 Q CA 1.326 57.155 55.803 0.043 0.000 0.856 32 Q CB -0.436 28.293 28.738 -0.014 0.000 0.902 32 Q HN 0.675 nan 8.270 nan 0.000 0.425 33 R N 0.052 120.559 120.500 0.011 0.000 2.241 33 R HA -0.013 4.325 4.340 -0.003 0.000 0.224 33 R C 1.677 177.977 176.300 0.001 0.000 1.101 33 R CA 0.601 56.703 56.100 0.004 0.000 0.995 33 R CB 0.036 30.334 30.300 -0.003 0.000 0.870 33 R HN 0.195 nan 8.270 nan 0.000 0.463 34 L N -0.876 120.346 121.223 -0.000 0.000 2.728 34 L HA 0.280 4.618 4.340 -0.003 0.000 0.238 34 L C 0.870 177.747 176.870 0.012 0.000 1.143 34 L CA 0.007 54.841 54.840 -0.009 0.000 0.937 34 L CB 0.780 42.815 42.059 -0.039 0.000 1.225 34 L HN 0.321 nan 8.230 nan 0.000 0.507 35 G N 0.792 109.615 108.800 0.038 0.000 2.160 35 G HA2 -0.253 3.705 3.960 -0.003 0.000 0.251 35 G HA3 -0.253 3.705 3.960 -0.003 0.000 0.251 35 G C 0.205 175.144 174.900 0.065 0.000 1.008 35 G CA 0.168 45.303 45.100 0.058 0.000 0.724 35 G HN 0.139 nan 8.290 nan 0.000 0.514 36 V N 0.398 120.360 119.914 0.079 0.000 2.583 36 V HA 0.357 4.475 4.120 -0.003 0.000 0.287 36 V C 0.900 177.087 176.094 0.154 0.000 1.051 36 V CA -0.235 62.120 62.300 0.091 0.000 1.010 36 V CB 1.739 33.611 31.823 0.082 0.000 0.988 36 V HN 0.476 nan 8.190 nan 0.000 0.478 37 E N 3.489 123.735 120.200 0.077 0.000 2.316 37 E HA 0.390 4.738 4.350 -0.003 0.000 0.275 37 E C -1.250 175.476 176.600 0.210 0.000 1.029 37 E CA -0.337 56.052 56.400 -0.019 0.000 0.871 37 E CB 1.198 30.807 29.700 -0.152 0.000 1.022 37 E HN 0.487 nan 8.360 nan 0.000 0.418 38 V N 6.220 126.411 119.914 0.463 0.000 2.448 38 V HA 0.354 4.472 4.120 -0.003 0.000 0.295 38 V C -0.402 175.812 176.094 0.200 0.000 1.025 38 V CA -0.753 61.705 62.300 0.263 0.000 0.859 38 V CB 1.432 33.364 31.823 0.182 0.000 0.988 38 V HN 0.579 nan 8.190 nan 0.000 0.431 39 I N 4.223 124.872 120.570 0.132 0.000 2.354 39 I HA 0.664 4.832 4.170 -0.003 0.000 0.286 39 I C 0.443 176.601 176.117 0.068 0.000 1.007 39 I CA -0.107 61.250 61.300 0.096 0.000 1.167 39 I CB 1.703 39.777 38.000 0.123 0.000 1.320 39 I HN 0.675 nan 8.210 nan 0.000 0.458 40 A N 6.666 129.501 122.820 0.025 0.000 2.260 40 A HA 0.821 5.139 4.320 -0.003 0.000 0.314 40 A C -0.481 177.102 177.584 -0.002 0.000 1.257 40 A CA -0.480 51.559 52.037 0.004 0.000 0.871 40 A CB 0.655 19.641 19.000 -0.023 0.000 1.166 40 A HN 0.449 nan 8.150 nan 0.000 0.522 41 V N 2.829 122.750 119.914 0.012 0.000 2.628 41 V HA 0.672 4.790 4.120 -0.003 0.000 0.306 41 V C -0.360 175.720 176.094 -0.025 0.000 1.045 41 V CA -0.509 61.804 62.300 0.021 0.000 0.905 41 V CB 1.860 33.714 31.823 0.051 0.000 0.997 41 V HN 1.028 nan 8.190 nan 0.000 0.436 42 D N 1.030 121.405 120.400 -0.042 0.000 2.713 42 D HA 0.287 4.925 4.640 -0.003 0.000 0.306 42 D C 0.279 176.570 176.300 -0.014 0.000 1.299 42 D CA -0.574 53.389 54.000 -0.062 0.000 0.823 42 D CB 1.898 42.579 40.800 -0.199 0.000 1.353 42 D HN 0.541 nan 8.370 nan 0.000 0.447 43 R N -0.079 120.462 120.500 0.069 0.000 2.317 43 R HA 0.175 4.513 4.340 -0.003 0.000 0.208 43 R C 0.011 176.437 176.300 0.210 0.000 0.914 43 R CA 0.208 56.386 56.100 0.131 0.000 1.060 43 R CB -0.258 30.127 30.300 0.142 0.000 1.015 43 R HN 0.359 nan 8.270 nan 0.000 0.498 44 Y N -2.878 117.438 120.300 0.027 0.000 2.588 44 Y HA 0.795 5.343 4.550 -0.004 0.000 0.343 44 Y C -0.813 175.107 175.900 0.033 0.000 1.065 44 Y CA -1.824 56.293 58.100 0.029 0.000 1.038 44 Y CB 1.011 39.488 38.460 0.029 0.000 1.297 44 Y HN -0.047 nan 8.280 nan 0.000 0.467 45 A N 1.351 124.217 122.820 0.076 0.000 2.351 45 A HA 0.467 4.785 4.320 -0.003 0.000 0.257 45 A C -0.021 177.558 177.584 -0.009 0.000 1.087 45 A CA 0.231 52.257 52.037 -0.019 0.000 0.798 45 A CB -0.403 18.616 19.000 0.032 0.000 1.033 45 A HN 0.976 nan 8.150 nan 0.000 0.488 46 D N -1.407 118.962 120.400 -0.052 0.000 2.870 46 D HA -0.160 4.478 4.640 -0.003 0.000 0.228 46 D C 0.411 176.798 176.300 0.144 0.000 1.147 46 D CA 1.424 55.446 54.000 0.037 0.000 0.757 46 D CB -1.962 38.881 40.800 0.072 0.000 1.091 46 D HN 1.077 nan 8.370 nan 0.000 0.429 47 A N 0.016 122.731 122.820 -0.175 0.000 2.466 47 A HA 0.376 4.694 4.320 -0.003 0.000 0.238 47 A C -0.824 176.768 177.584 0.013 0.000 1.074 47 A CA -0.632 51.261 52.037 -0.240 0.000 0.774 47 A CB 0.364 18.950 19.000 -0.690 0.000 1.015 47 A HN -0.068 nan 8.150 nan 0.000 0.498 48 P HA -0.300 nan 4.420 nan 0.000 0.219 48 P C 1.568 178.800 177.300 -0.114 0.000 1.161 48 P CA 2.958 65.942 63.100 -0.193 0.000 0.909 48 P CB 0.073 31.674 31.700 -0.166 0.000 0.793 49 A N -1.691 121.082 122.820 -0.080 0.000 2.067 49 A HA -0.133 4.185 4.320 -0.003 0.000 0.219 49 A C 2.095 179.676 177.584 -0.006 0.000 1.158 49 A CA 1.478 53.482 52.037 -0.056 0.000 0.661 49 A CB -1.332 17.630 19.000 -0.064 0.000 0.801 49 A HN 0.153 nan 8.150 nan 0.000 0.452 50 M N -1.241 118.372 119.600 0.021 0.000 2.296 50 M HA -0.122 4.356 4.480 -0.003 0.000 0.265 50 M C 1.797 178.133 176.300 0.060 0.000 1.064 50 M CA 1.114 56.422 55.300 0.014 0.000 1.109 50 M CB -0.615 31.967 32.600 -0.029 0.000 1.396 50 M HN 0.535 nan 8.290 nan 0.000 0.430 51 H N -0.517 118.515 119.070 -0.063 0.000 2.421 51 H HA -0.071 4.482 4.556 -0.004 0.000 0.298 51 H C 1.840 177.129 175.328 -0.064 0.000 1.087 51 H CA 1.648 57.666 56.048 -0.049 0.000 1.330 51 H CB 0.163 29.910 29.762 -0.025 0.000 1.388 51 H HN 0.401 nan 8.280 nan 0.000 0.526 52 V N -1.931 118.016 119.914 0.055 0.000 3.483 52 V HA 0.522 4.640 4.120 -0.003 0.000 0.301 52 V C 0.902 176.935 176.094 -0.101 0.000 1.389 52 V CA -0.076 62.205 62.300 -0.032 0.000 1.101 52 V CB -0.115 31.687 31.823 -0.036 0.000 0.971 52 V HN 0.228 nan 8.190 nan 0.000 0.434 53 A N -0.166 122.603 122.820 -0.084 0.000 2.252 53 A HA 0.643 4.961 4.320 -0.003 0.000 0.305 53 A C 0.802 178.287 177.584 -0.166 0.000 1.097 53 A CA -0.053 51.922 52.037 -0.104 0.000 0.849 53 A CB 0.348 19.330 19.000 -0.029 0.000 1.142 53 A HN 0.501 nan 8.150 nan 0.000 0.499 54 H N -0.054 119.013 119.070 -0.006 0.000 2.395 54 H HA 0.050 4.604 4.556 -0.003 0.000 0.299 54 H C 0.922 176.229 175.328 -0.036 0.000 1.070 54 H CA 1.974 58.015 56.048 -0.011 0.000 1.356 54 H CB 0.081 29.846 29.762 0.004 0.000 1.401 54 H HN 0.668 nan 8.280 nan 0.000 0.524 55 R N -0.616 119.916 120.500 0.054 0.000 2.733 55 R HA 0.522 4.860 4.340 -0.003 0.000 0.272 55 R C -1.385 174.834 176.300 -0.135 0.000 1.029 55 R CA -0.642 55.422 56.100 -0.060 0.000 0.888 55 R CB 1.527 31.779 30.300 -0.081 0.000 1.251 55 R HN 0.126 nan 8.270 nan 0.000 0.464 56 S N -0.060 115.483 115.700 -0.261 0.000 2.661 56 S HA 0.659 5.127 4.470 -0.003 0.000 0.285 56 S C -1.066 173.226 174.600 -0.514 0.000 1.138 56 S CA -0.856 57.181 58.200 -0.272 0.000 0.855 56 S CB 1.983 65.093 63.200 -0.150 0.000 1.136 56 S HN 0.725 nan 8.310 nan 0.000 0.484 57 H N -0.470 118.584 119.070 -0.027 0.000 2.865 57 H HA 0.507 5.061 4.556 -0.003 0.000 0.362 57 H C -1.470 173.837 175.328 -0.035 0.000 1.114 57 H CA -0.541 55.492 56.048 -0.024 0.000 1.208 57 H CB 1.927 31.679 29.762 -0.016 0.000 1.727 57 H HN 0.533 nan 8.280 nan 0.000 0.534 58 V N 5.572 125.541 119.914 0.092 0.000 2.347 58 V HA 0.396 4.514 4.120 -0.003 0.000 0.280 58 V C 0.512 176.639 176.094 0.055 0.000 1.021 58 V CA -0.408 61.918 62.300 0.043 0.000 0.847 58 V CB 0.702 32.541 31.823 0.027 0.000 0.990 58 V HN 0.599 nan 8.190 nan 0.000 0.444 59 I N 1.488 122.084 120.570 0.043 0.000 3.279 59 I HA 0.661 4.829 4.170 -0.003 0.000 0.315 59 I C -0.801 175.334 176.117 0.030 0.000 1.225 59 I CA -1.068 60.250 61.300 0.030 0.000 0.947 59 I CB 2.508 40.516 38.000 0.013 0.000 1.293 59 I HN 0.387 nan 8.210 nan 0.000 0.468 60 N N 2.916 121.629 118.700 0.021 0.000 2.415 60 N HA 0.374 5.112 4.740 -0.003 0.000 0.246 60 N C 0.179 175.697 175.510 0.013 0.000 1.078 60 N CA -0.380 52.683 53.050 0.022 0.000 0.942 60 N CB 0.824 39.321 38.487 0.016 0.000 1.140 60 N HN 0.786 nan 8.380 nan 0.000 0.501 61 M N 2.787 122.398 119.600 0.017 0.000 2.632 61 M HA -0.032 4.446 4.480 -0.003 0.000 0.256 61 M C 1.112 177.415 176.300 0.004 0.000 1.080 61 M CA 0.840 56.146 55.300 0.009 0.000 1.084 61 M CB 0.126 32.734 32.600 0.013 0.000 1.439 61 M HN 0.478 nan 8.290 nan 0.000 0.509 62 L N -0.497 120.730 121.223 0.006 0.000 2.446 62 L HA 0.017 4.355 4.340 -0.003 0.000 0.219 62 L C 0.702 177.570 176.870 -0.002 0.000 1.116 62 L CA 0.057 54.898 54.840 0.002 0.000 0.844 62 L CB -0.065 41.996 42.059 0.003 0.000 0.970 62 L HN 0.132 nan 8.230 nan 0.000 0.457 63 D N 0.256 120.655 120.400 -0.002 0.000 2.365 63 D HA 0.101 4.739 4.640 -0.003 0.000 0.237 63 D C 1.290 177.584 176.300 -0.011 0.000 1.190 63 D CA 0.024 54.020 54.000 -0.006 0.000 0.867 63 D CB 1.661 42.458 40.800 -0.004 0.000 1.050 63 D HN 0.088 nan 8.370 nan 0.000 0.491 64 G N 3.714 112.507 108.800 -0.012 0.000 2.469 64 G HA2 -0.307 3.651 3.960 -0.003 0.000 0.220 64 G HA3 -0.307 3.651 3.960 -0.003 0.000 0.220 64 G C 1.180 176.067 174.900 -0.020 0.000 1.136 64 G CA 0.517 45.607 45.100 -0.016 0.000 0.759 64 G HN 0.483 nan 8.290 nan 0.000 0.562 65 D N 0.833 121.222 120.400 -0.019 0.000 2.117 65 D HA -0.004 4.634 4.640 -0.003 0.000 0.197 65 D C 2.819 179.102 176.300 -0.027 0.000 0.987 65 D CA 1.192 55.179 54.000 -0.022 0.000 0.829 65 D CB -0.467 40.322 40.800 -0.018 0.000 0.961 65 D HN 0.315 nan 8.370 nan 0.000 0.460 66 A N 0.663 123.469 122.820 -0.024 0.000 1.902 66 A HA -0.131 4.187 4.320 -0.003 0.000 0.217 66 A C 2.129 179.689 177.584 -0.041 0.000 1.181 66 A CA 0.930 52.949 52.037 -0.030 0.000 0.623 66 A CB -0.696 18.293 19.000 -0.019 0.000 0.818 66 A HN 0.234 nan 8.150 nan 0.000 0.443 67 L N 0.048 121.251 121.223 -0.033 0.000 2.012 67 L HA -0.150 4.188 4.340 -0.003 0.000 0.210 67 L C 2.459 179.301 176.870 -0.047 0.000 1.073 67 L CA 2.496 57.314 54.840 -0.036 0.000 0.748 67 L CB -0.716 41.328 42.059 -0.026 0.000 0.891 67 L HN 0.495 nan 8.230 nan 0.000 0.431 68 R N -0.696 119.778 120.500 -0.043 0.000 2.080 68 R HA -0.184 4.154 4.340 -0.003 0.000 0.236 68 R C 2.452 178.717 176.300 -0.058 0.000 1.137 68 R CA 1.807 57.879 56.100 -0.047 0.000 0.943 68 R CB -0.231 30.046 30.300 -0.039 0.000 0.846 68 R HN 0.358 nan 8.270 nan 0.000 0.431 69 R N -0.164 120.299 120.500 -0.061 0.000 2.091 69 R HA -0.133 4.205 4.340 -0.003 0.000 0.238 69 R C 2.348 178.582 176.300 -0.110 0.000 1.136 69 R CA 1.639 57.694 56.100 -0.075 0.000 0.959 69 R CB -0.636 29.622 30.300 -0.070 0.000 0.856 69 R HN 0.197 nan 8.270 nan 0.000 0.437 70 V N 0.673 120.509 119.914 -0.129 0.000 2.427 70 V HA -0.180 3.938 4.120 -0.003 0.000 0.248 70 V C 2.204 178.213 176.094 -0.142 0.000 1.051 70 V CA 1.517 63.697 62.300 -0.200 0.000 1.048 70 V CB 0.005 31.699 31.823 -0.215 0.000 0.666 70 V HN 0.108 nan 8.190 nan 0.000 0.456 71 V N -0.001 119.857 119.914 -0.094 0.000 2.343 71 V HA -0.252 3.866 4.120 -0.003 0.000 0.247 71 V C 2.414 178.461 176.094 -0.079 0.000 1.051 71 V CA 2.434 64.689 62.300 -0.075 0.000 1.036 71 V CB -0.680 31.104 31.823 -0.065 0.000 0.654 71 V HN 0.637 nan 8.190 nan 0.000 0.451 72 E N -0.298 119.856 120.200 -0.077 0.000 2.150 72 E HA -0.226 4.122 4.350 -0.003 0.000 0.193 72 E C 2.096 178.654 176.600 -0.070 0.000 0.985 72 E CA 1.222 57.580 56.400 -0.070 0.000 0.814 72 E CB -0.172 29.492 29.700 -0.060 0.000 0.752 72 E HN 0.463 nan 8.360 nan 0.000 0.466 73 L N 1.319 122.492 121.223 -0.083 0.000 2.027 73 L HA -0.152 4.186 4.340 -0.003 0.000 0.206 73 L C 1.843 178.682 176.870 -0.052 0.000 1.074 73 L CA 1.803 56.598 54.840 -0.076 0.000 0.745 73 L CB -0.004 41.982 42.059 -0.123 0.000 0.898 73 L HN -0.046 nan 8.230 nan 0.000 0.433 74 E N -0.259 119.909 120.200 -0.053 0.000 2.385 74 E HA -0.029 4.319 4.350 -0.003 0.000 0.194 74 E C -0.047 176.521 176.600 -0.054 0.000 1.013 74 E CA 0.029 56.418 56.400 -0.018 0.000 0.866 74 E CB 0.076 29.793 29.700 0.028 0.000 0.832 74 E HN 0.351 nan 8.360 nan 0.000 0.500 75 K N 1.208 121.556 120.400 -0.087 0.000 3.451 75 K HA -0.140 4.178 4.320 -0.003 0.000 0.273 75 K C -2.476 173.989 176.600 -0.225 0.000 0.944 75 K CA 0.433 56.634 56.287 -0.143 0.000 0.734 75 K CB -1.494 30.926 32.500 -0.134 0.000 1.437 75 K HN 0.258 nan 8.250 nan 0.000 0.454 76 P HA 0.132 nan 4.420 nan 0.000 0.277 76 P C 0.392 177.519 177.300 -0.289 0.000 1.240 76 P CA -0.084 62.922 63.100 -0.158 0.000 0.798 76 P CB 0.467 32.145 31.700 -0.038 0.000 0.979 77 H N -0.196 118.836 119.070 -0.063 0.000 2.512 77 H HA 0.141 4.695 4.556 -0.003 0.000 0.279 77 H C -0.197 174.766 175.328 -0.609 0.000 0.999 77 H CA 1.234 57.111 56.048 -0.286 0.000 1.283 77 H CB -0.172 29.450 29.762 -0.234 0.000 1.421 77 H HN 0.402 nan 8.280 nan 0.000 0.554 78 Y N -0.459 119.868 120.300 0.045 0.000 2.441 78 Y HA 0.372 4.920 4.550 -0.003 0.000 0.334 78 Y C -0.955 174.865 175.900 -0.133 0.000 1.061 78 Y CA -0.972 57.078 58.100 -0.082 0.000 1.032 78 Y CB 1.682 40.031 38.460 -0.185 0.000 1.266 78 Y HN -0.155 nan 8.280 nan 0.000 0.441 79 I N 3.981 124.535 120.570 -0.028 0.000 2.355 79 I HA 0.441 4.609 4.170 -0.003 0.000 0.288 79 I C -0.906 175.147 176.117 -0.107 0.000 0.999 79 I CA -0.944 60.324 61.300 -0.053 0.000 1.163 79 I CB 1.356 39.326 38.000 -0.050 0.000 1.316 79 I HN 0.301 nan 8.210 nan 0.000 0.454 80 V N 8.539 128.385 119.914 -0.113 0.000 2.284 80 V HA 0.289 4.407 4.120 -0.003 0.000 0.274 80 V C -2.279 173.796 176.094 -0.031 0.000 1.023 80 V CA -1.750 60.475 62.300 -0.126 0.000 0.808 80 V CB 0.894 32.600 31.823 -0.195 0.000 1.035 80 V HN 0.528 nan 8.190 nan 0.000 0.445 81 P HA 0.317 nan 4.420 nan 0.000 0.276 81 P C 0.148 177.450 177.300 0.004 0.000 1.235 81 P CA -0.021 63.074 63.100 -0.007 0.000 0.772 81 P CB 1.601 33.295 31.700 -0.011 0.000 0.871 82 E N 1.686 121.888 120.200 0.003 0.000 2.511 82 E HA 0.202 4.550 4.350 -0.003 0.000 0.209 82 E C 0.444 177.040 176.600 -0.007 0.000 0.986 82 E CA 0.029 56.428 56.400 -0.001 0.000 0.974 82 E CB 0.148 29.849 29.700 0.002 0.000 1.030 82 E HN 0.512 nan 8.360 nan 0.000 0.490 83 I N -3.968 116.602 120.570 -0.001 0.000 2.994 83 I HA 0.414 4.582 4.170 -0.003 0.000 0.306 83 I C 0.483 176.603 176.117 0.004 0.000 1.195 83 I CA -0.856 60.445 61.300 0.002 0.000 1.001 83 I CB 2.085 40.092 38.000 0.012 0.000 1.244 83 I HN -0.278 nan 8.210 nan 0.000 0.437 84 E N 2.404 122.607 120.200 0.006 0.000 2.153 84 E HA -0.057 4.291 4.350 -0.003 0.000 0.194 84 E C 1.218 177.821 176.600 0.005 0.000 0.988 84 E CA 1.245 57.649 56.400 0.006 0.000 0.811 84 E CB 0.061 29.766 29.700 0.008 0.000 0.746 84 E HN 0.743 nan 8.360 nan 0.000 0.466 85 A N 1.708 124.532 122.820 0.007 0.000 3.052 85 A HA 0.198 4.516 4.320 -0.003 0.000 0.266 85 A C -0.023 177.566 177.584 0.008 0.000 1.855 85 A CA 0.470 52.511 52.037 0.007 0.000 1.473 85 A CB -0.892 18.114 19.000 0.010 0.000 1.038 85 A HN 0.092 nan 8.150 nan 0.000 0.619 86 I N -0.464 120.107 120.570 0.003 0.000 2.969 86 I HA 0.449 4.617 4.170 -0.003 0.000 0.307 86 I C 0.556 176.671 176.117 -0.003 0.000 1.149 86 I CA -1.043 60.257 61.300 0.001 0.000 1.008 86 I CB 2.196 40.195 38.000 -0.001 0.000 1.232 86 I HN 0.240 nan 8.210 nan 0.000 0.435 87 A N 1.900 124.717 122.820 -0.006 0.000 2.906 87 A HA 0.221 4.539 4.320 -0.003 0.000 0.289 87 A C 1.347 178.925 177.584 -0.010 0.000 1.675 87 A CA 0.204 52.236 52.037 -0.008 0.000 1.372 87 A CB -0.938 18.056 19.000 -0.010 0.000 1.091 87 A HN 0.909 nan 8.150 nan 0.000 0.579 88 T N -0.994 113.555 114.554 -0.008 0.000 2.881 88 T HA -0.179 4.169 4.350 -0.003 0.000 0.270 88 T C 1.042 175.736 174.700 -0.011 0.000 1.068 88 T CA 1.823 63.918 62.100 -0.009 0.000 1.131 88 T CB -0.335 68.530 68.868 -0.005 0.000 0.871 88 T HN 0.463 nan 8.240 nan 0.000 0.479 89 D N 0.664 121.057 120.400 -0.012 0.000 2.144 89 D HA -0.020 4.618 4.640 -0.003 0.000 0.199 89 D C 1.846 178.137 176.300 -0.016 0.000 0.984 89 D CA 0.971 54.964 54.000 -0.013 0.000 0.834 89 D CB -0.399 40.394 40.800 -0.012 0.000 0.955 89 D HN 0.357 nan 8.370 nan 0.000 0.465 90 M N -0.220 119.371 119.600 -0.016 0.000 2.254 90 M HA 0.022 4.500 4.480 -0.003 0.000 0.265 90 M C 1.606 177.892 176.300 -0.023 0.000 1.066 90 M CA 1.123 56.411 55.300 -0.020 0.000 1.123 90 M CB -0.183 32.404 32.600 -0.020 0.000 1.388 90 M HN -0.023 nan 8.290 nan 0.000 0.425 91 L N -0.740 120.470 121.223 -0.021 0.000 2.046 91 L HA -0.226 4.112 4.340 -0.003 0.000 0.208 91 L C 2.329 179.185 176.870 -0.024 0.000 1.077 91 L CA 0.839 55.665 54.840 -0.024 0.000 0.747 91 L CB -0.824 41.223 42.059 -0.020 0.000 0.896 91 L HN 0.299 nan 8.230 nan 0.000 0.432 92 I N -0.297 120.261 120.570 -0.020 0.000 2.127 92 I HA -0.314 3.854 4.170 -0.003 0.000 0.241 92 I C 2.632 178.735 176.117 -0.023 0.000 1.075 92 I CA 1.500 62.789 61.300 -0.019 0.000 1.334 92 I CB -0.719 37.272 38.000 -0.015 0.000 1.040 92 I HN 0.358 nan 8.210 nan 0.000 0.405 93 Q N 1.229 121.015 119.800 -0.023 0.000 2.030 93 Q HA -0.177 4.161 4.340 -0.003 0.000 0.204 93 Q C 2.241 178.224 176.000 -0.029 0.000 0.986 93 Q CA 1.819 57.607 55.803 -0.024 0.000 0.843 93 Q CB -0.548 28.177 28.738 -0.023 0.000 0.904 93 Q HN 0.483 nan 8.270 nan 0.000 0.420 94 L N 0.167 121.371 121.223 -0.033 0.000 2.079 94 L HA -0.202 4.136 4.340 -0.003 0.000 0.210 94 L C 2.522 179.366 176.870 -0.043 0.000 1.081 94 L CA 1.796 56.612 54.840 -0.040 0.000 0.752 94 L CB -0.541 41.492 42.059 -0.044 0.000 0.896 94 L HN 0.408 nan 8.230 nan 0.000 0.433 95 E N 0.460 120.636 120.200 -0.039 0.000 2.077 95 E HA -0.256 4.092 4.350 -0.003 0.000 0.193 95 E C 2.019 178.596 176.600 -0.038 0.000 0.989 95 E CA 1.252 57.627 56.400 -0.041 0.000 0.800 95 E CB 0.081 29.761 29.700 -0.034 0.000 0.746 95 E HN 0.465 nan 8.360 nan 0.000 0.452 96 E N 0.321 120.501 120.200 -0.032 0.000 2.118 96 E HA -0.198 4.150 4.350 -0.003 0.000 0.195 96 E C 1.600 178.181 176.600 -0.032 0.000 0.992 96 E CA 1.402 57.785 56.400 -0.029 0.000 0.804 96 E CB 0.056 29.741 29.700 -0.025 0.000 0.741 96 E HN 0.350 nan 8.360 nan 0.000 0.458 97 E N -1.135 119.044 120.200 -0.035 0.000 2.516 97 E HA -0.001 4.347 4.350 -0.003 0.000 0.199 97 E C 0.986 177.560 176.600 -0.043 0.000 1.069 97 E CA 0.372 56.750 56.400 -0.037 0.000 0.876 97 E CB 0.364 30.042 29.700 -0.038 0.000 0.843 97 E HN 0.396 nan 8.360 nan 0.000 0.530 98 G N 0.568 109.341 108.800 -0.046 0.000 2.184 98 G HA2 -0.230 3.728 3.960 -0.003 0.000 0.206 98 G HA3 -0.230 3.728 3.960 -0.003 0.000 0.206 98 G C 0.089 174.948 174.900 -0.069 0.000 0.995 98 G CA -0.472 44.596 45.100 -0.053 0.000 0.651 98 G HN 0.097 nan 8.290 nan 0.000 0.511 99 L N 1.092 122.272 121.223 -0.072 0.000 2.436 99 L HA 0.378 4.716 4.340 -0.003 0.000 0.265 99 L C 0.904 177.718 176.870 -0.093 0.000 1.168 99 L CA -0.393 54.392 54.840 -0.091 0.000 0.815 99 L CB 0.964 42.972 42.059 -0.085 0.000 1.109 99 L HN 0.321 nan 8.230 nan 0.000 0.462 100 N N 1.235 119.858 118.700 -0.128 0.000 2.439 100 N HA 0.316 5.054 4.740 -0.003 0.000 0.249 100 N C -1.366 174.097 175.510 -0.078 0.000 1.003 100 N CA -0.528 52.453 53.050 -0.115 0.000 0.942 100 N CB 0.903 39.269 38.487 -0.202 0.000 1.115 100 N HN 0.240 nan 8.380 nan 0.000 0.505 101 V N 3.985 123.867 119.914 -0.053 0.000 2.394 101 V HA 0.265 4.383 4.120 -0.003 0.000 0.282 101 V C 0.188 176.256 176.094 -0.043 0.000 1.031 101 V CA -0.753 61.517 62.300 -0.049 0.000 0.881 101 V CB 1.563 33.362 31.823 -0.039 0.000 0.982 101 V HN 0.353 nan 8.190 nan 0.000 0.451 102 V N 8.226 128.089 119.914 -0.085 0.000 2.432 102 V HA 0.271 4.389 4.120 -0.003 0.000 0.275 102 V C -1.106 174.961 176.094 -0.045 0.000 1.043 102 V CA -1.032 61.210 62.300 -0.097 0.000 0.925 102 V CB 1.751 33.377 31.823 -0.328 0.000 0.985 102 V HN 0.786 nan 8.190 nan 0.000 0.466 103 P HA 0.041 nan 4.420 nan 0.000 0.221 103 P C 0.243 177.574 177.300 0.051 0.000 1.155 103 P CA 0.697 63.820 63.100 0.040 0.000 0.812 103 P CB 0.319 32.066 31.700 0.077 0.000 0.801 104 C N -4.240 115.084 119.300 0.040 0.000 3.302 104 C HA 0.783 5.241 4.460 -0.003 0.000 0.347 104 C C 1.694 176.695 174.990 0.017 0.000 1.218 104 C CA -0.236 58.796 59.018 0.022 0.000 1.234 104 C CB 0.750 28.503 27.740 0.021 0.000 1.551 104 C HN 0.168 nan 8.230 nan 0.000 0.501 105 A N 1.158 123.979 122.820 0.001 0.000 1.933 105 A HA -0.089 4.229 4.320 -0.003 0.000 0.218 105 A C 2.343 179.933 177.584 0.010 0.000 1.175 105 A CA 1.958 53.994 52.037 -0.001 0.000 0.628 105 A CB -0.642 18.350 19.000 -0.012 0.000 0.814 105 A HN 1.047 nan 8.150 nan 0.000 0.444 106 R N -0.187 120.321 120.500 0.014 0.000 2.081 106 R HA -0.096 4.242 4.340 -0.003 0.000 0.235 106 R C 2.228 178.551 176.300 0.038 0.000 1.131 106 R CA 1.585 57.696 56.100 0.018 0.000 0.960 106 R CB -0.479 29.828 30.300 0.012 0.000 0.856 106 R HN 0.387 nan 8.270 nan 0.000 0.436 107 A N 0.196 123.055 122.820 0.065 0.000 1.908 107 A HA -0.146 4.172 4.320 -0.003 0.000 0.218 107 A C 2.209 179.841 177.584 0.080 0.000 1.181 107 A CA 2.076 54.179 52.037 0.110 0.000 0.627 107 A CB -1.002 18.109 19.000 0.186 0.000 0.818 107 A HN 0.499 nan 8.150 nan 0.000 0.445 108 T N -0.482 114.101 114.554 0.047 0.000 2.746 108 T HA -0.152 4.196 4.350 -0.003 0.000 0.267 108 T C 1.985 176.700 174.700 0.025 0.000 1.039 108 T CA 1.795 63.912 62.100 0.028 0.000 1.142 108 T CB -0.176 68.697 68.868 0.009 0.000 0.866 108 T HN 0.645 nan 8.240 nan 0.000 0.444 109 K N 0.725 121.137 120.400 0.020 0.000 2.002 109 K HA -0.003 4.315 4.320 -0.003 0.000 0.209 109 K C 2.259 178.869 176.600 0.017 0.000 1.048 109 K CA 1.167 57.461 56.287 0.012 0.000 0.930 109 K CB -0.377 32.126 32.500 0.005 0.000 0.714 109 K HN 0.234 nan 8.250 nan 0.000 0.438 110 L N 0.809 122.047 121.223 0.026 0.000 2.042 110 L HA -0.194 4.144 4.340 -0.003 0.000 0.210 110 L C 2.650 179.547 176.870 0.046 0.000 1.076 110 L CA 1.983 56.840 54.840 0.030 0.000 0.749 110 L CB -0.745 41.335 42.059 0.034 0.000 0.893 110 L HN 0.544 nan 8.230 nan 0.000 0.432 111 T N -2.863 111.729 114.554 0.062 0.000 2.951 111 T HA -0.223 4.125 4.350 -0.003 0.000 0.268 111 T C 1.684 176.414 174.700 0.051 0.000 1.073 111 T CA 1.064 63.208 62.100 0.074 0.000 1.134 111 T CB -0.312 68.615 68.868 0.098 0.000 0.884 111 T HN 0.446 nan 8.240 nan 0.000 0.479 112 M N 0.526 120.147 119.600 0.035 0.000 2.562 112 M HA 0.181 4.659 4.480 -0.003 0.000 0.257 112 M C 0.427 176.739 176.300 0.020 0.000 1.099 112 M CA 0.769 56.083 55.300 0.023 0.000 1.099 112 M CB -0.029 32.579 32.600 0.013 0.000 1.427 112 M HN 0.080 nan 8.290 nan 0.000 0.489 113 N N 1.478 120.191 118.700 0.022 0.000 2.442 113 N HA 0.255 4.993 4.740 -0.003 0.000 0.274 113 N C 0.021 175.554 175.510 0.038 0.000 1.002 113 N CA -0.241 52.819 53.050 0.018 0.000 0.910 113 N CB 1.101 39.585 38.487 -0.005 0.000 1.244 113 N HN 0.313 nan 8.380 nan 0.000 0.492 114 R N 1.789 122.328 120.500 0.065 0.000 2.159 114 R HA -0.161 4.177 4.340 -0.003 0.000 0.237 114 R C 1.270 177.670 176.300 0.166 0.000 1.131 114 R CA 1.277 57.444 56.100 0.112 0.000 0.982 114 R CB 0.215 30.599 30.300 0.141 0.000 0.868 114 R HN 0.689 nan 8.270 nan 0.000 0.453 115 E N 0.098 120.350 120.200 0.087 0.000 2.051 115 E HA -0.089 4.259 4.350 -0.003 0.000 0.189 115 E C 2.104 178.654 176.600 -0.083 0.000 0.979 115 E CA 0.865 57.192 56.400 -0.122 0.000 0.803 115 E CB -0.119 29.229 29.700 -0.587 0.000 0.761 115 E HN 0.369 nan 8.360 nan 0.000 0.451 116 G N 1.723 110.487 108.800 -0.060 0.000 2.514 116 G HA2 -0.320 3.638 3.960 -0.003 0.000 0.217 116 G HA3 -0.320 3.638 3.960 -0.003 0.000 0.217 116 G C 1.539 176.445 174.900 0.011 0.000 1.198 116 G CA 1.141 46.223 45.100 -0.030 0.000 0.780 116 G HN 0.357 nan 8.290 nan 0.000 0.565 117 I N 0.533 121.132 120.570 0.047 0.000 2.315 117 I HA -0.001 4.167 4.170 -0.003 0.000 0.248 117 I C 2.579 178.754 176.117 0.096 0.000 1.117 117 I CA 1.359 62.709 61.300 0.084 0.000 1.404 117 I CB -0.237 37.842 38.000 0.132 0.000 1.071 117 I HN 0.140 nan 8.210 nan 0.000 0.419 118 R N 0.708 121.263 120.500 0.092 0.000 2.075 118 R HA -0.052 4.286 4.340 -0.003 0.000 0.232 118 R C 2.390 178.690 176.300 0.001 0.000 1.126 118 R CA 1.584 57.700 56.100 0.026 0.000 0.963 118 R CB -0.457 29.804 30.300 -0.065 0.000 0.858 118 R HN 0.288 nan 8.270 nan 0.000 0.435 119 R N -0.183 120.359 120.500 0.070 0.000 2.081 119 R HA -0.118 4.220 4.340 -0.003 0.000 0.235 119 R C 2.151 178.472 176.300 0.035 0.000 1.131 119 R CA 1.485 57.639 56.100 0.091 0.000 0.960 119 R CB -0.655 29.678 30.300 0.054 0.000 0.856 119 R HN 0.187 nan 8.270 nan 0.000 0.436 120 L N 0.747 121.971 121.223 0.001 0.000 1.990 120 L HA -0.189 4.149 4.340 -0.003 0.000 0.213 120 L C 2.206 179.025 176.870 -0.084 0.000 1.072 120 L CA 2.263 57.081 54.840 -0.037 0.000 0.755 120 L CB -0.757 41.276 42.059 -0.043 0.000 0.889 120 L HN 0.145 nan 8.230 nan 0.000 0.432 121 A N -0.816 121.929 122.820 -0.124 0.000 1.873 121 A HA 0.011 4.329 4.320 -0.003 0.000 0.215 121 A C 2.374 179.883 177.584 -0.124 0.000 1.186 121 A CA 1.882 53.769 52.037 -0.250 0.000 0.616 121 A CB -1.182 17.563 19.000 -0.426 0.000 0.823 121 A HN 0.595 nan 8.150 nan 0.000 0.442 122 A N -0.605 122.201 122.820 -0.023 0.000 1.935 122 A HA 0.031 4.349 4.320 -0.003 0.000 0.214 122 A C 1.905 179.542 177.584 0.088 0.000 1.178 122 A CA 1.434 53.510 52.037 0.064 0.000 0.640 122 A CB -0.262 18.828 19.000 0.150 0.000 0.825 122 A HN 0.602 nan 8.150 nan 0.000 0.447 123 E N -0.726 119.527 120.200 0.088 0.000 2.052 123 E HA -0.048 4.300 4.350 -0.003 0.000 0.192 123 E C 2.014 178.632 176.600 0.029 0.000 0.958 123 E CA 0.721 57.169 56.400 0.081 0.000 0.835 123 E CB -0.213 29.555 29.700 0.113 0.000 0.811 123 E HN 0.652 nan 8.360 nan 0.000 0.462 124 E N 0.964 121.170 120.200 0.009 0.000 2.038 124 E HA -0.164 4.184 4.350 -0.003 0.000 0.195 124 E C 1.808 178.388 176.600 -0.033 0.000 1.000 124 E CA 1.058 57.450 56.400 -0.014 0.000 0.803 124 E CB 0.064 29.751 29.700 -0.023 0.000 0.750 124 E HN 0.134 nan 8.360 nan 0.000 0.448 125 L N 0.182 121.369 121.223 -0.059 0.000 2.592 125 L HA 0.075 4.413 4.340 -0.003 0.000 0.227 125 L C 0.223 177.055 176.870 -0.064 0.000 1.127 125 L CA -0.095 54.697 54.840 -0.080 0.000 0.884 125 L CB 0.246 42.221 42.059 -0.141 0.000 1.065 125 L HN 0.131 nan 8.230 nan 0.000 0.457 126 Q N 0.395 120.174 119.800 -0.034 0.000 2.475 126 Q HA -0.178 4.160 4.340 -0.003 0.000 0.280 126 Q C -0.338 175.648 176.000 -0.023 0.000 1.234 126 Q CA 0.949 56.744 55.803 -0.014 0.000 0.873 126 Q CB -2.133 26.600 28.738 -0.009 0.000 1.256 126 Q HN 0.492 nan 8.270 nan 0.000 0.475 127 L N 1.087 122.281 121.223 -0.049 0.000 2.379 127 L HA 0.459 4.797 4.340 -0.003 0.000 0.269 127 L C -1.580 175.302 176.870 0.020 0.000 1.084 127 L CA -2.002 52.808 54.840 -0.050 0.000 0.802 127 L CB 0.330 42.294 42.059 -0.159 0.000 1.175 127 L HN -0.136 nan 8.230 nan 0.000 0.448 128 P HA 0.184 nan 4.420 nan 0.000 0.276 128 P C -0.650 176.725 177.300 0.124 0.000 1.230 128 P CA -0.134 63.013 63.100 0.079 0.000 0.776 128 P CB 1.113 32.852 31.700 0.064 0.000 0.888 129 T N -1.364 113.277 114.554 0.144 0.000 2.754 129 T HA 0.531 4.879 4.350 -0.003 0.000 0.296 129 T C -0.060 174.747 174.700 0.178 0.000 1.205 129 T CA -0.722 61.473 62.100 0.158 0.000 1.009 129 T CB 0.596 69.549 68.868 0.141 0.000 1.368 129 T HN 0.346 nan 8.240 nan 0.000 0.509 130 S N 0.928 116.740 115.700 0.187 0.000 2.600 130 S HA 0.473 4.941 4.470 -0.003 0.000 0.265 130 S C 0.721 175.465 174.600 0.240 0.000 1.325 130 S CA -0.162 58.157 58.200 0.199 0.000 1.002 130 S CB -0.170 63.152 63.200 0.203 0.000 0.921 130 S HN 1.322 nan 8.310 nan 0.000 0.554 131 T N -0.371 114.285 114.554 0.170 0.000 2.860 131 T HA 0.482 4.830 4.350 -0.003 0.000 0.299 131 T C -0.393 174.424 174.700 0.195 0.000 1.045 131 T CA -0.381 61.801 62.100 0.138 0.000 1.071 131 T CB -0.262 68.610 68.868 0.006 0.000 0.985 131 T HN 1.086 nan 8.240 nan 0.000 0.537 132 Y N -1.763 118.477 120.300 -0.101 0.000 2.689 132 Y HA 0.819 5.367 4.550 -0.003 0.000 0.333 132 Y C -0.878 174.857 175.900 -0.275 0.000 1.208 132 Y CA -1.752 56.226 58.100 -0.203 0.000 1.055 132 Y CB 1.311 39.611 38.460 -0.265 0.000 1.304 132 Y HN 0.792 nan 8.280 nan 0.000 0.455 133 R N 0.670 120.985 120.500 -0.309 0.000 2.707 133 R HA 0.673 5.011 4.340 -0.003 0.000 0.272 133 R C -2.211 173.863 176.300 -0.376 0.000 1.011 133 R CA -0.617 55.288 56.100 -0.324 0.000 0.893 133 R CB 1.982 32.184 30.300 -0.164 0.000 1.233 133 R HN 0.604 nan 8.270 nan 0.000 0.464 134 F N 0.669 120.703 119.950 0.141 0.000 2.507 134 F HA 0.859 5.384 4.527 -0.004 0.000 0.327 134 F C 0.091 175.977 175.800 0.143 0.000 1.068 134 F CA -0.626 57.468 58.000 0.157 0.000 0.965 134 F CB 2.317 41.404 39.000 0.146 0.000 1.192 134 F HN 0.541 nan 8.300 nan 0.000 0.476 135 A N 1.045 124.090 122.820 0.375 0.000 2.547 135 A HA 0.551 4.869 4.320 -0.003 0.000 0.297 135 A C -0.977 176.804 177.584 0.330 0.000 1.056 135 A CA -0.641 51.578 52.037 0.302 0.000 0.688 135 A CB 1.196 20.373 19.000 0.297 0.000 1.282 135 A HN 0.740 nan 8.150 nan 0.000 0.400 136 D N -0.137 120.416 120.400 0.256 0.000 2.500 136 D HA 0.214 4.852 4.640 -0.003 0.000 0.217 136 D C 0.273 176.748 176.300 0.291 0.000 1.159 136 D CA 0.720 54.887 54.000 0.279 0.000 0.828 136 D CB 0.214 41.120 40.800 0.177 0.000 1.039 136 D HN 0.649 nan 8.370 nan 0.000 0.512 137 S N -1.206 114.565 115.700 0.118 0.000 2.569 137 S HA 0.354 4.822 4.470 -0.003 0.000 0.280 137 S C 0.786 174.975 174.600 -0.684 0.000 1.111 137 S CA -0.631 57.492 58.200 -0.128 0.000 0.887 137 S CB 2.472 65.635 63.200 -0.062 0.000 1.095 137 S HN 0.002 nan 8.310 nan 0.000 0.476 138 E N 1.566 121.114 120.200 -1.088 0.000 2.110 138 E HA -0.167 4.181 4.350 -0.003 0.000 0.193 138 E C 1.859 178.215 176.600 -0.408 0.000 0.988 138 E CA 1.712 57.379 56.400 -1.222 0.000 0.804 138 E CB -0.359 28.621 29.700 -1.199 0.000 0.745 138 E HN 0.709 nan 8.360 nan 0.000 0.458 139 S N 0.301 115.832 115.700 -0.281 0.000 2.359 139 S HA -0.173 4.295 4.470 -0.003 0.000 0.224 139 S C 2.059 176.583 174.600 -0.127 0.000 1.035 139 S CA 1.376 59.483 58.200 -0.155 0.000 1.018 139 S CB -0.444 62.693 63.200 -0.105 0.000 0.876 139 S HN 0.412 nan 8.310 nan 0.000 0.448 140 L N -0.070 121.088 121.223 -0.108 0.000 2.093 140 L HA 0.042 4.380 4.340 -0.003 0.000 0.208 140 L C 2.441 179.303 176.870 -0.013 0.000 1.085 140 L CA 1.544 56.359 54.840 -0.042 0.000 0.755 140 L CB -0.665 41.398 42.059 0.007 0.000 0.904 140 L HN 0.427 nan 8.230 nan 0.000 0.435 141 F N 1.011 120.850 119.950 -0.186 0.000 2.102 141 F HA -0.206 4.319 4.527 -0.003 0.000 0.298 141 F C 2.629 178.377 175.800 -0.086 0.000 1.105 141 F CA 1.502 59.440 58.000 -0.104 0.000 1.239 141 F CB -0.313 38.593 39.000 -0.158 0.000 0.991 141 F HN -0.170 nan 8.300 nan 0.000 0.474 142 R N 0.365 120.604 120.500 -0.435 0.000 2.096 142 R HA -0.141 4.197 4.340 -0.003 0.000 0.235 142 R C 2.196 178.307 176.300 -0.314 0.000 1.127 142 R CA 1.863 57.684 56.100 -0.464 0.000 0.968 142 R CB -0.382 29.773 30.300 -0.241 0.000 0.861 142 R HN 0.496 nan 8.270 nan 0.000 0.440 143 E N 0.246 120.323 120.200 -0.204 0.000 2.072 143 E HA -0.141 4.207 4.350 -0.003 0.000 0.191 143 E C 2.089 178.589 176.600 -0.167 0.000 0.985 143 E CA 0.989 57.300 56.400 -0.148 0.000 0.801 143 E CB -0.142 29.502 29.700 -0.092 0.000 0.750 143 E HN 0.334 nan 8.360 nan 0.000 0.452 144 A N 1.512 124.237 122.820 -0.159 0.000 1.883 144 A HA -0.183 4.135 4.320 -0.003 0.000 0.217 144 A C 2.589 180.037 177.584 -0.227 0.000 1.186 144 A CA 1.516 53.468 52.037 -0.142 0.000 0.624 144 A CB -0.931 18.038 19.000 -0.051 0.000 0.822 144 A HN 0.127 nan 8.150 nan 0.000 0.444 145 V N -0.173 119.526 119.914 -0.359 0.000 2.392 145 V HA -0.280 3.838 4.120 -0.003 0.000 0.249 145 V C 3.036 178.872 176.094 -0.431 0.000 1.059 145 V CA 2.017 64.045 62.300 -0.454 0.000 1.051 145 V CB -1.266 30.185 31.823 -0.620 0.000 0.658 145 V HN 0.647 nan 8.190 nan 0.000 0.455 146 A N 0.126 122.757 122.820 -0.315 0.000 1.902 146 A HA -0.234 4.084 4.320 -0.003 0.000 0.217 146 A C 1.959 179.433 177.584 -0.183 0.000 1.181 146 A CA 1.972 53.877 52.037 -0.221 0.000 0.623 146 A CB -0.569 18.349 19.000 -0.137 0.000 0.818 146 A HN 0.572 nan 8.150 nan 0.000 0.443 147 D N 0.045 120.344 120.400 -0.169 0.000 2.144 147 D HA -0.095 4.543 4.640 -0.003 0.000 0.200 147 D C 1.789 178.001 176.300 -0.148 0.000 0.978 147 D CA 0.814 54.732 54.000 -0.136 0.000 0.833 147 D CB -0.248 40.480 40.800 -0.121 0.000 0.961 147 D HN 0.358 nan 8.370 nan 0.000 0.470 148 I N 0.211 120.670 120.570 -0.186 0.000 2.406 148 I HA 0.073 4.241 4.170 -0.003 0.000 0.249 148 I C 1.486 177.494 176.117 -0.181 0.000 1.122 148 I CA 0.969 62.165 61.300 -0.173 0.000 1.431 148 I CB -1.088 36.808 38.000 -0.175 0.000 1.087 148 I HN 0.057 nan 8.210 nan 0.000 0.424 149 G N -0.062 108.575 108.800 -0.271 0.000 2.712 149 G HA2 -0.218 3.740 3.960 -0.003 0.000 0.683 149 G HA3 -0.218 3.740 3.960 -0.003 0.000 0.683 149 G C -1.019 173.663 174.900 -0.362 0.000 1.320 149 G CA -0.769 44.176 45.100 -0.257 0.000 0.847 149 G HN 0.134 nan 8.290 nan 0.000 0.553 150 Y N 1.042 121.309 120.300 -0.054 0.000 2.361 150 Y HA 0.628 5.176 4.550 -0.003 0.000 0.332 150 Y C -0.835 175.046 175.900 -0.031 0.000 1.101 150 Y CA -1.121 56.950 58.100 -0.049 0.000 1.137 150 Y CB 1.442 39.888 38.460 -0.023 0.000 1.207 150 Y HN 0.652 nan 8.280 nan 0.000 0.463 151 P HA 0.544 nan 4.420 nan 0.000 0.281 151 P C -1.057 176.130 177.300 -0.189 0.000 1.281 151 P CA -0.536 62.596 63.100 0.054 0.000 0.811 151 P CB 1.205 32.931 31.700 0.043 0.000 1.154 152 C N -1.758 117.346 119.300 -0.327 0.000 3.288 152 C HA 0.783 5.241 4.460 -0.003 0.000 0.318 152 C C -0.836 173.942 174.990 -0.352 0.000 1.356 152 C CA -0.929 57.901 59.018 -0.312 0.000 1.359 152 C CB 0.394 27.987 27.740 -0.244 0.000 1.688 152 C HN 0.511 nan 8.230 nan 0.000 0.467 153 I N 1.476 121.923 120.570 -0.204 0.000 2.474 153 I HA 0.639 4.807 4.170 -0.003 0.000 0.294 153 I C -0.424 175.719 176.117 0.044 0.000 1.005 153 I CA -0.685 60.560 61.300 -0.091 0.000 1.113 153 I CB 1.848 39.824 38.000 -0.039 0.000 1.289 153 I HN 0.697 nan 8.210 nan 0.000 0.436 154 V N 7.023 127.008 119.914 0.118 0.000 2.513 154 V HA 0.590 4.708 4.120 -0.003 0.000 0.299 154 V C -0.842 175.303 176.094 0.086 0.000 1.035 154 V CA -0.256 62.138 62.300 0.157 0.000 0.889 154 V CB 1.723 33.718 31.823 0.287 0.000 0.988 154 V HN 0.775 nan 8.190 nan 0.000 0.440 155 K N 6.792 127.229 120.400 0.063 0.000 2.502 155 K HA 0.607 4.925 4.320 -0.003 0.000 0.257 155 K C -3.001 173.601 176.600 0.003 0.000 0.938 155 K CA -1.911 54.387 56.287 0.019 0.000 0.819 155 K CB 2.150 34.675 32.500 0.043 0.000 1.333 155 K HN 0.330 nan 8.250 nan 0.000 0.434 156 P HA -0.041 nan 4.420 nan 0.000 0.275 156 P C 0.930 178.227 177.300 -0.004 0.000 1.227 156 P CA -0.562 62.490 63.100 -0.079 0.000 0.781 156 P CB 0.853 32.467 31.700 -0.143 0.000 0.906 157 V N 0.240 120.171 119.914 0.029 0.000 2.667 157 V HA 0.083 4.201 4.120 -0.003 0.000 0.252 157 V C 0.707 176.814 176.094 0.021 0.000 1.065 157 V CA 1.429 63.767 62.300 0.063 0.000 1.083 157 V CB -0.877 30.995 31.823 0.081 0.000 0.692 157 V HN 0.351 nan 8.190 nan 0.000 0.468 158 M N 0.531 120.125 119.600 -0.010 0.000 2.271 158 M HA 0.624 5.102 4.480 -0.003 0.000 0.285 158 M C -0.709 175.566 176.300 -0.043 0.000 1.059 158 M CA 0.139 55.427 55.300 -0.020 0.000 0.940 158 M CB 2.309 34.898 32.600 -0.018 0.000 1.636 158 M HN 0.236 nan 8.290 nan 0.000 0.460 165 Q N 0.799 120.495 119.800 -0.174 0.000 2.230 165 Q HA 0.651 4.989 4.340 -0.003 0.000 0.248 165 Q C -0.874 175.292 176.000 0.278 0.000 0.915 165 Q CA 0.070 55.917 55.803 0.074 0.000 0.900 165 Q CB 1.781 30.584 28.738 0.108 0.000 1.229 165 Q HN 0.081 nan 8.270 nan 0.000 0.439 166 T N 1.606 116.308 114.554 0.247 0.000 2.971 166 T HA 0.291 4.639 4.350 -0.003 0.000 0.304 166 T C -1.416 173.441 174.700 0.261 0.000 1.038 166 T CA -0.580 61.694 62.100 0.290 0.000 1.007 166 T CB 0.629 69.674 68.868 0.295 0.000 1.055 166 T HN 0.401 nan 8.240 nan 0.000 0.451 167 F N 4.399 124.440 119.950 0.151 0.000 2.405 167 F HA 0.536 5.061 4.527 -0.003 0.000 0.358 167 F C -0.339 175.549 175.800 0.146 0.000 1.151 167 F CA -1.272 56.807 58.000 0.131 0.000 1.161 167 F CB -0.110 38.950 39.000 0.099 0.000 1.245 167 F HN 0.437 nan 8.300 nan 0.000 0.545 168 I N 7.875 128.492 120.570 0.077 0.000 2.337 168 I HA 0.249 4.417 4.170 -0.003 0.000 0.291 168 I C 0.835 177.111 176.117 0.265 0.000 1.046 168 I CA -0.042 61.388 61.300 0.216 0.000 1.324 168 I CB 1.108 39.243 38.000 0.225 0.000 1.409 168 I HN 0.643 nan 8.210 nan 0.000 0.494 169 R N 3.390 124.075 120.500 0.308 0.000 2.146 169 R HA 0.163 4.501 4.340 -0.003 0.000 0.206 169 R C 0.393 176.687 176.300 -0.009 0.000 1.049 169 R CA 0.348 56.596 56.100 0.247 0.000 1.029 169 R CB 0.088 30.520 30.300 0.219 0.000 0.949 169 R HN 0.725 nan 8.270 nan 0.000 0.471 170 S N -1.385 114.257 115.700 -0.096 0.000 2.638 170 S HA 0.568 5.036 4.470 -0.003 0.000 0.274 170 S C 0.399 174.840 174.600 -0.265 0.000 1.157 170 S CA -0.482 57.426 58.200 -0.488 0.000 0.826 170 S CB 1.755 64.779 63.200 -0.293 0.000 1.139 170 S HN 0.040 nan 8.310 nan 0.000 0.474 171 A N 0.362 122.964 122.820 -0.364 0.000 2.125 171 A HA 0.004 4.322 4.320 -0.003 0.000 0.219 171 A C 1.643 179.243 177.584 0.026 0.000 1.156 171 A CA 1.748 53.771 52.037 -0.024 0.000 0.671 171 A CB -1.078 17.930 19.000 0.014 0.000 0.794 171 A HN 0.862 nan 8.150 nan 0.000 0.459 172 E N 0.118 120.311 120.200 -0.012 0.000 2.153 172 E HA -0.199 4.149 4.350 -0.003 0.000 0.194 172 E C 2.001 178.645 176.600 0.074 0.000 0.988 172 E CA 1.536 57.951 56.400 0.025 0.000 0.811 172 E CB -0.241 29.462 29.700 0.004 0.000 0.746 172 E HN 0.799 nan 8.360 nan 0.000 0.466 173 Q N -0.180 119.682 119.800 0.104 0.000 2.432 173 Q HA 0.065 4.403 4.340 -0.003 0.000 0.205 173 Q C 1.932 178.070 176.000 0.229 0.000 0.945 173 Q CA 0.133 56.029 55.803 0.155 0.000 0.924 173 Q CB 0.049 28.892 28.738 0.175 0.000 1.016 173 Q HN 0.286 nan 8.270 nan 0.000 0.503 174 L N 0.629 121.998 121.223 0.244 0.000 2.010 174 L HA -0.342 3.997 4.340 -0.003 0.000 0.219 174 L C 2.558 179.675 176.870 0.411 0.000 1.077 174 L CA 1.568 56.615 54.840 0.344 0.000 0.773 174 L CB -0.924 41.259 42.059 0.206 0.000 0.892 174 L HN 0.277 nan 8.230 nan 0.000 0.436 175 A N -0.530 122.452 122.820 0.270 0.000 1.883 175 A HA -0.310 4.008 4.320 -0.003 0.000 0.217 175 A C 2.219 179.963 177.584 0.267 0.000 1.186 175 A CA 2.185 54.376 52.037 0.255 0.000 0.624 175 A CB -0.627 18.474 19.000 0.167 0.000 0.822 175 A HN 0.462 nan 8.150 nan 0.000 0.444 176 Q N -0.408 119.519 119.800 0.211 0.000 2.119 176 Q HA 0.045 4.383 4.340 -0.003 0.000 0.201 176 Q C 2.039 178.164 176.000 0.208 0.000 0.972 176 Q CA 1.937 57.843 55.803 0.172 0.000 0.847 176 Q CB -0.594 28.211 28.738 0.112 0.000 0.903 176 Q HN 0.555 nan 8.270 nan 0.000 0.433 177 A N 0.593 123.575 122.820 0.270 0.000 1.883 177 A HA -0.221 4.097 4.320 -0.003 0.000 0.217 177 A C 2.025 179.672 177.584 0.104 0.000 1.186 177 A CA 1.551 53.750 52.037 0.269 0.000 0.624 177 A CB -1.574 17.690 19.000 0.440 0.000 0.822 177 A HN 0.802 nan 8.150 nan 0.000 0.444 178 W N 0.899 122.111 121.300 -0.146 0.000 2.354 178 W HA -0.214 4.444 4.660 -0.003 0.000 0.315 178 W C 2.137 178.567 176.519 -0.149 0.000 1.206 178 W CA 2.218 59.322 57.345 -0.402 0.000 1.290 178 W CB -0.307 29.011 29.460 -0.237 0.000 1.152 178 W HN 0.415 nan 8.180 nan 0.000 0.489 179 K N -0.170 120.235 120.400 0.007 0.000 2.044 179 K HA -0.332 3.986 4.320 -0.003 0.000 0.210 179 K C 2.265 178.816 176.600 -0.080 0.000 1.049 179 K CA 2.134 58.381 56.287 -0.065 0.000 0.927 179 K CB -1.234 31.321 32.500 0.092 0.000 0.713 179 K HN 0.292 nan 8.250 nan 0.000 0.443 180 Y N 0.398 120.623 120.300 -0.125 0.000 2.181 180 Y HA -0.267 4.281 4.550 -0.004 0.000 0.288 180 Y C 2.088 177.881 175.900 -0.178 0.000 1.146 180 Y CA 1.224 59.260 58.100 -0.107 0.000 1.164 180 Y CB -0.118 38.319 38.460 -0.038 0.000 0.982 180 Y HN 0.249 nan 8.280 nan 0.000 0.515 181 A N 0.176 122.806 122.820 -0.317 0.000 1.940 181 A HA -0.254 4.064 4.320 -0.003 0.000 0.219 181 A C 2.005 179.288 177.584 -0.501 0.000 1.176 181 A CA 1.771 53.532 52.037 -0.459 0.000 0.631 181 A CB -0.587 18.106 19.000 -0.512 0.000 0.814 181 A HN 0.519 nan 8.150 nan 0.000 0.446 182 Q N -0.644 118.807 119.800 -0.581 0.000 2.084 182 Q HA -0.211 4.127 4.340 -0.003 0.000 0.202 182 Q C 2.129 177.956 176.000 -0.288 0.000 0.978 182 Q CA 1.933 57.429 55.803 -0.512 0.000 0.844 182 Q CB -0.527 27.873 28.738 -0.564 0.000 0.898 182 Q HN 0.893 nan 8.270 nan 0.000 0.426 183 Q N -0.169 119.503 119.800 -0.212 0.000 2.137 183 Q HA 0.012 4.350 4.340 -0.003 0.000 0.198 183 Q C 0.711 176.615 176.000 -0.161 0.000 0.960 183 Q CA 0.726 56.455 55.803 -0.124 0.000 0.847 183 Q CB 0.030 28.761 28.738 -0.012 0.000 0.915 183 Q HN 0.309 nan 8.270 nan 0.000 0.448 188 G N -0.675 108.102 108.800 -0.039 0.000 3.690 188 G HA2 0.567 4.525 3.960 -0.003 0.000 0.283 188 G HA3 0.567 4.525 3.960 -0.003 0.000 0.283 188 G C 0.936 175.824 174.900 -0.020 0.000 1.057 188 G CA 1.200 46.284 45.100 -0.026 0.000 0.821 188 G HN 1.903 nan 8.290 nan 0.000 0.526 189 A N -0.857 121.948 122.820 -0.025 0.000 2.847 189 A HA 0.191 4.509 4.320 -0.003 0.000 0.263 189 A C 1.951 179.530 177.584 -0.009 0.000 1.391 189 A CA 1.652 53.682 52.037 -0.011 0.000 0.866 189 A CB -1.555 17.448 19.000 0.006 0.000 1.057 189 A HN 2.350 nan 8.150 nan 0.000 0.673 190 G N -2.114 106.650 108.800 -0.060 0.000 2.143 190 G HA2 -0.253 3.705 3.960 -0.003 0.000 0.248 190 G HA3 -0.253 3.705 3.960 -0.003 0.000 0.248 190 G C 0.020 174.891 174.900 -0.048 0.000 0.991 190 G CA 0.783 45.806 45.100 -0.128 0.000 0.689 190 G HN 1.475 nan 8.290 nan 0.000 0.522 191 R N -0.408 120.103 120.500 0.019 0.000 2.500 191 R HA 0.721 5.059 4.340 -0.003 0.000 0.275 191 R C 0.393 176.751 176.300 0.097 0.000 1.051 191 R CA -0.095 56.072 56.100 0.112 0.000 1.088 191 R CB 1.920 32.286 30.300 0.109 0.000 1.063 191 R HN 0.760 nan 8.270 nan 0.000 0.511 192 V N -0.784 119.253 119.914 0.205 0.000 3.141 192 V HA 0.669 4.787 4.120 -0.003 0.000 0.312 192 V C -0.488 175.796 176.094 0.316 0.000 1.157 192 V CA -1.139 61.276 62.300 0.192 0.000 1.041 192 V CB 2.125 34.032 31.823 0.139 0.000 1.071 192 V HN 0.814 nan 8.190 nan 0.000 0.441 193 I N 1.404 122.116 120.570 0.237 0.000 2.530 193 I HA 0.759 4.927 4.170 -0.003 0.000 0.297 193 I C -1.359 174.815 176.117 0.094 0.000 1.011 193 I CA -0.970 60.407 61.300 0.128 0.000 1.107 193 I CB 2.084 40.140 38.000 0.094 0.000 1.285 193 I HN 0.607 nan 8.210 nan 0.000 0.436 194 V N 6.862 126.793 119.914 0.028 0.000 2.407 194 V HA 0.427 4.545 4.120 -0.003 0.000 0.291 194 V C -0.577 175.511 176.094 -0.010 0.000 1.018 194 V CA -0.539 61.794 62.300 0.055 0.000 0.842 194 V CB 1.520 33.386 31.823 0.072 0.000 0.996 194 V HN 0.718 nan 8.190 nan 0.000 0.426 195 E N 2.711 122.914 120.200 0.005 0.000 2.195 195 E HA 0.621 4.969 4.350 -0.003 0.000 0.271 195 E C 0.274 176.859 176.600 -0.025 0.000 0.923 195 E CA -0.699 55.712 56.400 0.019 0.000 0.790 195 E CB 2.362 32.097 29.700 0.057 0.000 1.155 195 E HN 0.768 nan 8.360 nan 0.000 0.402 196 G N 0.735 109.531 108.800 -0.006 0.000 2.569 196 G HA2 0.272 4.230 3.960 -0.003 0.000 0.249 196 G HA3 0.272 4.230 3.960 -0.003 0.000 0.249 196 G C -0.229 174.663 174.900 -0.014 0.000 1.216 196 G CA -0.479 44.600 45.100 -0.035 0.000 0.845 196 G HN 0.278 nan 8.290 nan 0.000 0.568 197 V N 1.421 121.307 119.914 -0.046 0.000 2.432 197 V HA 0.144 4.262 4.120 -0.003 0.000 0.271 197 V C 0.437 176.536 176.094 0.008 0.000 1.046 197 V CA -0.462 61.825 62.300 -0.023 0.000 0.945 197 V CB 1.226 33.029 31.823 -0.032 0.000 0.992 197 V HN 0.452 nan 8.190 nan 0.000 0.471 198 V N 5.308 125.233 119.914 0.019 0.000 2.498 198 V HA 0.296 4.414 4.120 -0.003 0.000 0.279 198 V C 0.253 176.313 176.094 -0.056 0.000 1.048 198 V CA -0.642 61.688 62.300 0.050 0.000 0.967 198 V CB 1.461 33.381 31.823 0.161 0.000 0.988 198 V HN 0.817 nan 8.190 nan 0.000 0.473 199 K N 6.335 126.700 120.400 -0.058 0.000 2.281 199 K HA 0.509 4.827 4.320 -0.003 0.000 0.272 199 K C -0.905 175.621 176.600 -0.125 0.000 1.048 199 K CA -0.286 55.876 56.287 -0.208 0.000 0.898 199 K CB 0.228 32.649 32.500 -0.131 0.000 1.128 199 K HN 0.484 nan 8.250 nan 0.000 0.460 200 F N 0.658 120.527 119.950 -0.134 0.000 2.579 200 F HA 0.521 5.046 4.527 -0.004 0.000 0.324 200 F C 0.497 176.227 175.800 -0.117 0.000 1.058 200 F CA -1.046 56.872 58.000 -0.138 0.000 0.944 200 F CB 1.216 40.117 39.000 -0.164 0.000 1.245 200 F HN 0.276 nan 8.300 nan 0.000 0.477 201 D N 1.019 121.486 120.400 0.111 0.000 2.117 201 D HA 0.026 4.664 4.640 -0.003 0.000 0.198 201 D C -0.046 176.491 176.300 0.394 0.000 0.982 201 D CA 2.038 56.114 54.000 0.126 0.000 0.828 201 D CB -0.114 40.720 40.800 0.056 0.000 0.967 201 D HN 0.478 nan 8.370 nan 0.000 0.464 202 F N -0.990 119.247 119.950 0.477 0.000 2.773 202 F HA 0.433 4.958 4.527 -0.003 0.000 0.314 202 F C -1.197 174.637 175.800 0.055 0.000 1.160 202 F CA -1.478 56.746 58.000 0.374 0.000 0.920 202 F CB 1.103 40.261 39.000 0.264 0.000 1.323 202 F HN -0.249 nan 8.300 nan 0.000 0.457 203 E N 2.138 122.383 120.200 0.076 0.000 2.227 203 E HA 0.804 5.152 4.350 -0.003 0.000 0.268 203 E C -1.208 175.254 176.600 -0.231 0.000 0.907 203 E CA -0.970 55.265 56.400 -0.274 0.000 0.786 203 E CB 3.169 32.612 29.700 -0.429 0.000 1.191 203 E HN 0.898 nan 8.360 nan 0.000 0.411 204 I N -1.922 118.558 120.570 -0.149 0.000 3.174 204 I HA 0.580 4.748 4.170 -0.003 0.000 0.313 204 I C -0.997 175.131 176.117 0.019 0.000 1.155 204 I CA -0.974 60.292 61.300 -0.056 0.000 0.977 204 I CB 2.682 40.697 38.000 0.026 0.000 1.248 204 I HN 0.365 nan 8.210 nan 0.000 0.453 205 T N 4.279 118.849 114.554 0.025 0.000 2.791 205 T HA 0.486 4.834 4.350 -0.003 0.000 0.288 205 T C -0.722 173.930 174.700 -0.079 0.000 0.999 205 T CA -0.214 61.822 62.100 -0.106 0.000 0.952 205 T CB 1.205 69.938 68.868 -0.225 0.000 0.938 205 T HN 0.462 nan 8.240 nan 0.000 0.444 206 L N 5.619 126.805 121.223 -0.060 0.000 2.272 206 L HA 0.484 4.822 4.340 -0.003 0.000 0.284 206 L C -0.684 176.214 176.870 0.047 0.000 1.045 206 L CA -0.485 54.359 54.840 0.006 0.000 0.842 206 L CB 0.014 42.080 42.059 0.012 0.000 1.224 206 L HN 0.598 nan 8.230 nan 0.000 0.430 207 L N 5.161 126.404 121.223 0.034 0.000 2.385 207 L HA 0.300 4.638 4.340 -0.003 0.000 0.281 207 L C 0.106 177.040 176.870 0.106 0.000 1.106 207 L CA 0.132 54.990 54.840 0.030 0.000 0.856 207 L CB 0.150 42.186 42.059 -0.038 0.000 1.186 207 L HN 0.568 nan 8.230 nan 0.000 0.453 208 T N 3.043 117.677 114.554 0.134 0.000 2.791 208 T HA 0.316 4.664 4.350 -0.003 0.000 0.288 208 T C -0.373 174.391 174.700 0.107 0.000 0.999 208 T CA -0.361 61.799 62.100 0.100 0.000 0.952 208 T CB 1.995 70.951 68.868 0.147 0.000 0.938 208 T HN 0.262 nan 8.240 nan 0.000 0.444 209 V N 3.630 123.548 119.914 0.006 0.000 2.394 209 V HA 0.675 4.793 4.120 -0.003 0.000 0.282 209 V C -0.118 175.998 176.094 0.036 0.000 1.031 209 V CA -0.311 62.038 62.300 0.081 0.000 0.881 209 V CB 1.693 33.535 31.823 0.032 0.000 0.982 209 V HN 0.856 nan 8.190 nan 0.000 0.451 210 S N 5.611 121.415 115.700 0.173 0.000 2.438 210 S HA 0.866 5.334 4.470 -0.003 0.000 0.316 210 S C -0.183 174.487 174.600 0.116 0.000 1.084 210 S CA 0.254 58.541 58.200 0.145 0.000 1.107 210 S CB 0.766 64.120 63.200 0.256 0.000 0.981 210 S HN 1.382 nan 8.310 nan 0.000 0.466 211 A N 3.337 126.093 122.820 -0.106 0.000 2.524 211 A HA 0.674 4.992 4.320 -0.003 0.000 0.289 211 A C 1.186 178.357 177.584 -0.689 0.000 1.248 211 A CA -0.156 51.555 52.037 -0.544 0.000 0.712 211 A CB 0.025 18.847 19.000 -0.296 0.000 1.312 211 A HN 1.345 nan 8.150 nan 0.000 0.441 212 V N -1.393 118.026 119.914 -0.825 0.000 2.469 212 V HA -0.143 3.975 4.120 -0.003 0.000 0.251 212 V C 1.105 177.123 176.094 -0.126 0.000 1.064 212 V CA 2.582 64.663 62.300 -0.364 0.000 1.066 212 V CB -1.048 30.651 31.823 -0.208 0.000 0.667 212 V HN 0.835 nan 8.190 nan 0.000 0.461 213 D N 0.121 120.454 120.400 -0.111 0.000 2.370 213 D HA 0.407 5.045 4.640 -0.003 0.000 0.230 213 D C 0.971 177.267 176.300 -0.007 0.000 1.143 213 D CA 0.717 54.705 54.000 -0.020 0.000 0.834 213 D CB 0.104 40.916 40.800 0.019 0.000 0.944 213 D HN 0.995 nan 8.370 nan 0.000 0.504 214 G N -0.723 108.048 108.800 -0.048 0.000 2.548 214 G HA2 -0.146 3.812 3.960 -0.003 0.000 0.208 214 G HA3 -0.146 3.812 3.960 -0.003 0.000 0.208 214 G C -1.010 173.805 174.900 -0.142 0.000 1.308 214 G CA -0.356 44.691 45.100 -0.090 0.000 0.924 214 G HN 0.298 nan 8.290 nan 0.000 0.540 215 V N 1.318 121.066 119.914 -0.276 0.000 2.427 215 V HA 0.685 4.803 4.120 -0.003 0.000 0.286 215 V C 0.137 175.805 176.094 -0.709 0.000 1.034 215 V CA -0.275 61.789 62.300 -0.393 0.000 0.893 215 V CB 1.330 32.913 31.823 -0.399 0.000 0.982 215 V HN 0.823 nan 8.190 nan 0.000 0.452 216 H N 3.311 122.077 119.070 -0.506 0.000 2.747 216 H HA 0.702 5.256 4.556 -0.003 0.000 0.371 216 H C -1.216 173.744 175.328 -0.612 0.000 1.161 216 H CA -0.373 55.391 56.048 -0.473 0.000 1.167 216 H CB 1.959 31.596 29.762 -0.209 0.000 1.732 216 H HN 0.518 nan 8.280 nan 0.000 0.544 217 F N 0.259 120.274 119.950 0.107 0.000 2.508 217 F HA 0.417 4.942 4.527 -0.003 0.000 0.325 217 F C -0.091 175.725 175.800 0.026 0.000 1.090 217 F CA -0.791 57.235 58.000 0.044 0.000 0.945 217 F CB 1.169 40.177 39.000 0.013 0.000 1.156 217 F HN 0.377 nan 8.300 nan 0.000 0.463 218 C N 1.825 121.236 119.300 0.184 0.000 2.520 218 C HA 0.696 5.154 4.460 -0.003 0.000 0.376 218 C C 0.788 175.829 174.990 0.085 0.000 1.268 218 C CA -0.816 58.251 59.018 0.080 0.000 2.414 218 C CB 0.522 28.273 27.740 0.018 0.000 2.521 218 C HN 0.927 nan 8.230 nan 0.000 0.618 219 A N 4.024 126.867 122.820 0.039 0.000 2.520 219 A HA 0.401 4.719 4.320 -0.003 0.000 0.235 219 A C -2.042 175.550 177.584 0.013 0.000 1.065 219 A CA -0.503 51.551 52.037 0.028 0.000 0.764 219 A CB -0.526 18.484 19.000 0.018 0.000 1.002 219 A HN 0.749 nan 8.150 nan 0.000 0.502 220 P HA 0.149 nan 4.420 nan 0.000 0.265 220 P C -0.688 176.586 177.300 -0.044 0.000 1.193 220 P CA 0.170 63.264 63.100 -0.011 0.000 0.765 220 P CB 0.494 32.200 31.700 0.010 0.000 0.823 221 V N 3.988 123.851 119.914 -0.085 0.000 2.347 221 V HA 0.467 4.585 4.120 -0.003 0.000 0.280 221 V C 1.091 177.001 176.094 -0.307 0.000 1.021 221 V CA -0.257 61.935 62.300 -0.180 0.000 0.847 221 V CB 1.204 32.939 31.823 -0.147 0.000 0.990 221 V HN 0.743 nan 8.190 nan 0.000 0.444 222 G N 3.552 111.906 108.800 -0.743 0.000 2.448 222 G HA2 0.622 4.580 3.960 -0.003 0.000 0.285 222 G HA3 0.622 4.580 3.960 -0.003 0.000 0.285 222 G C -0.729 173.214 174.900 -1.596 0.000 1.176 222 G CA -0.203 44.240 45.100 -1.095 0.000 0.852 222 G HN 1.071 nan 8.290 nan 0.000 0.530 223 H N -1.749 116.677 119.070 -1.072 0.000 3.037 223 H HA 0.702 5.256 4.556 -0.003 0.000 0.355 223 H C -0.827 174.510 175.328 0.015 0.000 1.263 223 H CA -1.150 54.515 56.048 -0.639 0.000 1.129 223 H CB 1.573 31.191 29.762 -0.239 0.000 1.861 223 H HN 0.581 nan 8.280 nan 0.000 0.546 224 R N 1.954 122.712 120.500 0.430 0.000 2.437 224 R HA 0.304 4.642 4.340 -0.003 0.000 0.310 224 R C -1.138 175.403 176.300 0.402 0.000 0.955 224 R CA -0.840 55.526 56.100 0.443 0.000 0.851 224 R CB 1.217 31.804 30.300 0.478 0.000 1.161 224 R HN 0.684 nan 8.270 nan 0.000 0.446 225 Q N 2.516 122.523 119.800 0.345 0.000 2.245 225 Q HA 0.267 4.605 4.340 -0.003 0.000 0.256 225 Q C -1.038 175.085 176.000 0.205 0.000 0.942 225 Q CA -0.334 55.650 55.803 0.300 0.000 0.896 225 Q CB 2.302 31.231 28.738 0.317 0.000 1.272 225 Q HN 0.682 nan 8.270 nan 0.000 0.442 226 E N 1.703 122.000 120.200 0.161 0.000 2.307 226 E HA 0.112 4.460 4.350 -0.003 0.000 0.280 226 E C -1.225 175.432 176.600 0.095 0.000 0.900 226 E CA -0.271 56.195 56.400 0.111 0.000 0.790 226 E CB 0.833 30.585 29.700 0.087 0.000 1.261 226 E HN 0.530 nan 8.360 nan 0.000 0.405 227 D N 3.594 124.046 120.400 0.087 0.000 2.708 227 D HA -0.209 4.429 4.640 -0.003 0.000 0.236 227 D C 0.664 177.023 176.300 0.098 0.000 1.146 227 D CA 2.546 56.596 54.000 0.082 0.000 0.662 227 D CB -1.199 39.635 40.800 0.056 0.000 1.059 227 D HN 1.035 nan 8.370 nan 0.000 0.428 228 G N -0.674 108.200 108.800 0.123 0.000 2.176 228 G HA2 -0.255 3.703 3.960 -0.003 0.000 0.253 228 G HA3 -0.255 3.703 3.960 -0.003 0.000 0.253 228 G C -0.089 174.883 174.900 0.121 0.000 0.979 228 G CA 0.325 45.500 45.100 0.126 0.000 0.641 228 G HN 0.560 nan 8.290 nan 0.000 0.530 229 D N -0.772 119.700 120.400 0.120 0.000 2.738 229 D HA 0.450 5.088 4.640 -0.003 0.000 0.237 229 D C -0.097 176.299 176.300 0.159 0.000 1.123 229 D CA -0.536 53.533 54.000 0.116 0.000 0.856 229 D CB 1.640 42.470 40.800 0.051 0.000 1.552 229 D HN 0.267 nan 8.370 nan 0.000 0.480 230 Y N 1.544 121.893 120.300 0.082 0.000 2.411 230 Y HA 0.226 4.774 4.550 -0.003 0.000 0.333 230 Y C 0.693 176.664 175.900 0.118 0.000 1.186 230 Y CA 0.047 58.215 58.100 0.113 0.000 1.381 230 Y CB 0.824 39.306 38.460 0.037 0.000 1.273 230 Y HN 0.183 nan 8.280 nan 0.000 0.546 231 R N 2.612 123.101 120.500 -0.019 0.000 2.140 231 R HA 0.255 4.593 4.340 -0.003 0.000 0.200 231 R C -0.503 175.756 176.300 -0.068 0.000 1.069 231 R CA 0.363 56.392 56.100 -0.118 0.000 1.088 231 R CB -0.212 30.116 30.300 0.047 0.000 1.012 231 R HN 0.804 nan 8.270 nan 0.000 0.500 232 E N 0.000 120.366 120.200 0.277 0.000 2.367 232 E HA 0.418 4.766 4.350 -0.003 0.000 0.273 232 E C -1.131 175.864 176.600 0.659 0.000 0.903 232 E CA -0.565 56.104 56.400 0.448 0.000 0.764 232 E CB 2.377 32.353 29.700 0.461 0.000 1.252 232 E HN 0.093 nan 8.360 nan 0.000 0.446 233 S N 0.156 116.204 115.700 0.581 0.000 2.595 233 S HA 0.879 5.347 4.470 -0.003 0.000 0.281 233 S C -1.581 173.222 174.600 0.338 0.000 1.117 233 S CA -1.065 57.251 58.200 0.193 0.000 0.873 233 S CB 0.994 64.170 63.200 -0.041 0.000 1.108 233 S HN 0.660 nan 8.310 nan 0.000 0.477 234 W N -0.075 121.302 121.300 0.127 0.000 3.137 234 W HA 0.798 5.456 4.660 -0.004 0.000 0.324 234 W C -1.480 175.070 176.519 0.052 0.000 1.253 234 W CA -0.742 56.652 57.345 0.082 0.000 1.183 234 W CB 1.050 30.546 29.460 0.061 0.000 1.424 234 W HN 0.917 nan 8.180 nan 0.000 0.566 235 Q N 2.118 122.073 119.800 0.258 0.000 2.353 235 Q HA 0.442 4.780 4.340 -0.003 0.000 0.275 235 Q C -2.853 173.235 176.000 0.147 0.000 1.029 235 Q CA -2.044 53.840 55.803 0.134 0.000 0.848 235 Q CB 3.631 32.403 28.738 0.057 0.000 1.390 235 Q HN 0.270 nan 8.270 nan 0.000 0.401 236 P HA 0.101 nan 4.420 nan 0.000 0.288 236 P C -1.304 176.072 177.300 0.126 0.000 1.267 236 P CA -0.414 62.737 63.100 0.085 0.000 0.815 236 P CB 1.099 32.832 31.700 0.054 0.000 0.989 237 Q N 2.110 121.963 119.800 0.088 0.000 2.296 237 Q HA 0.061 4.399 4.340 -0.003 0.000 0.262 237 Q C -0.121 175.865 176.000 -0.025 0.000 0.981 237 Q CA 0.273 56.117 55.803 0.069 0.000 0.905 237 Q CB 0.250 28.959 28.738 -0.049 0.000 1.186 237 Q HN 0.320 nan 8.270 nan 0.000 0.399 238 Q N 3.966 123.723 119.800 -0.072 0.000 2.274 238 Q HA 0.259 4.597 4.340 -0.003 0.000 0.280 238 Q C -0.929 175.052 176.000 -0.031 0.000 1.047 238 Q CA 0.573 56.347 55.803 -0.048 0.000 0.907 238 Q CB 0.416 29.117 28.738 -0.063 0.000 1.171 238 Q HN 0.734 nan 8.270 nan 0.000 0.381 239 M N 1.625 121.268 119.600 0.072 0.000 2.520 239 M HA 0.271 4.749 4.480 -0.003 0.000 0.283 239 M C -0.454 175.914 176.300 0.114 0.000 1.237 239 M CA -0.875 54.530 55.300 0.175 0.000 0.885 239 M CB 2.435 35.136 32.600 0.167 0.000 1.727 239 M HN 0.693 nan 8.290 nan 0.000 0.468 240 S N 0.531 116.303 115.700 0.119 0.000 2.593 240 S HA 0.313 4.781 4.470 -0.003 0.000 0.269 240 S C -2.210 172.418 174.600 0.046 0.000 1.334 240 S CA -0.920 57.323 58.200 0.071 0.000 1.015 240 S CB 0.219 63.457 63.200 0.063 0.000 0.912 240 S HN 0.452 nan 8.310 nan 0.000 0.541 241 P HA -0.074 nan 4.420 nan 0.000 0.218 241 P C 1.563 178.865 177.300 0.002 0.000 1.148 241 P CA 0.429 63.536 63.100 0.012 0.000 0.822 241 P CB -0.050 31.656 31.700 0.011 0.000 0.784 242 L N -0.223 121.005 121.223 0.009 0.000 2.056 242 L HA -0.014 4.324 4.340 -0.003 0.000 0.207 242 L C 2.242 179.109 176.870 -0.005 0.000 1.078 242 L CA 1.910 56.750 54.840 0.000 0.000 0.749 242 L CB -1.577 40.486 42.059 0.007 0.000 0.901 242 L HN -0.122 nan 8.230 nan 0.000 0.433 243 A N -0.705 122.122 122.820 0.012 0.000 1.902 243 A HA -0.191 4.127 4.320 -0.003 0.000 0.217 243 A C 2.220 179.796 177.584 -0.012 0.000 1.181 243 A CA 1.858 53.902 52.037 0.011 0.000 0.623 243 A CB -0.973 18.056 19.000 0.048 0.000 0.818 243 A HN 0.452 nan 8.150 nan 0.000 0.443 244 L N 0.280 121.495 121.223 -0.013 0.000 2.046 244 L HA -0.151 4.187 4.340 -0.003 0.000 0.208 244 L C 2.189 178.988 176.870 -0.119 0.000 1.077 244 L CA 2.397 57.202 54.840 -0.058 0.000 0.747 244 L CB -0.831 41.202 42.059 -0.043 0.000 0.896 244 L HN 0.546 nan 8.230 nan 0.000 0.432 245 E N -0.854 119.293 120.200 -0.088 0.000 2.085 245 E HA -0.241 4.107 4.350 -0.003 0.000 0.194 245 E C 2.275 178.808 176.600 -0.112 0.000 0.994 245 E CA 1.379 57.717 56.400 -0.103 0.000 0.801 245 E CB -0.178 29.488 29.700 -0.058 0.000 0.743 245 E HN 0.467 nan 8.360 nan 0.000 0.453 246 R N 0.471 120.925 120.500 -0.077 0.000 2.081 246 R HA -0.100 4.238 4.340 -0.003 0.000 0.235 246 R C 2.421 178.669 176.300 -0.086 0.000 1.131 246 R CA 1.161 57.222 56.100 -0.065 0.000 0.960 246 R CB -0.346 29.932 30.300 -0.037 0.000 0.856 246 R HN 0.127 nan 8.270 nan 0.000 0.436 247 A N 1.186 123.943 122.820 -0.104 0.000 1.902 247 A HA -0.228 4.090 4.320 -0.003 0.000 0.217 247 A C 2.063 179.525 177.584 -0.204 0.000 1.181 247 A CA 1.309 53.275 52.037 -0.119 0.000 0.623 247 A CB -0.416 18.517 19.000 -0.111 0.000 0.818 247 A HN 0.338 nan 8.150 nan 0.000 0.443 248 Q N -0.648 118.929 119.800 -0.371 0.000 2.124 248 Q HA -0.221 4.117 4.340 -0.003 0.000 0.202 248 Q C 2.129 177.973 176.000 -0.260 0.000 0.977 248 Q CA 1.643 57.024 55.803 -0.704 0.000 0.850 248 Q CB -0.217 27.898 28.738 -1.038 0.000 0.901 248 Q HN 0.949 nan 8.270 nan 0.000 0.429 249 E N 0.935 121.046 120.200 -0.148 0.000 2.072 249 E HA -0.197 4.151 4.350 -0.003 0.000 0.191 249 E C 1.872 178.445 176.600 -0.046 0.000 0.985 249 E CA 0.992 57.358 56.400 -0.057 0.000 0.801 249 E CB -0.219 29.449 29.700 -0.053 0.000 0.750 249 E HN 0.348 nan 8.360 nan 0.000 0.452 250 I N 1.579 122.112 120.570 -0.062 0.000 2.179 250 I HA -0.244 3.924 4.170 -0.003 0.000 0.242 250 I C 2.736 178.820 176.117 -0.055 0.000 1.088 250 I CA 1.173 62.433 61.300 -0.066 0.000 1.357 250 I CB -0.364 37.616 38.000 -0.033 0.000 1.051 250 I HN 0.275 nan 8.210 nan 0.000 0.409 251 A N 0.810 123.634 122.820 0.007 0.000 1.877 251 A HA -0.267 4.051 4.320 -0.003 0.000 0.216 251 A C 2.429 180.055 177.584 0.070 0.000 1.186 251 A CA 2.012 54.099 52.037 0.083 0.000 0.620 251 A CB -0.695 18.423 19.000 0.197 0.000 0.822 251 A HN 0.402 nan 8.150 nan 0.000 0.443 252 R N -0.079 120.511 120.500 0.149 0.000 2.073 252 R HA -0.155 4.183 4.340 -0.003 0.000 0.234 252 R C 2.087 178.353 176.300 -0.057 0.000 1.134 252 R CA 1.916 58.056 56.100 0.067 0.000 0.952 252 R CB -0.295 30.091 30.300 0.143 0.000 0.850 252 R HN 0.505 nan 8.270 nan 0.000 0.433 253 K N -0.079 120.281 120.400 -0.066 0.000 2.032 253 K HA -0.111 4.207 4.320 -0.003 0.000 0.209 253 K C 2.060 178.563 176.600 -0.161 0.000 1.048 253 K CA 1.739 57.961 56.287 -0.108 0.000 0.927 253 K CB -0.113 32.318 32.500 -0.116 0.000 0.712 253 K HN 0.041 nan 8.250 nan 0.000 0.441 254 V N 1.342 121.134 119.914 -0.204 0.000 2.295 254 V HA -0.240 3.878 4.120 -0.003 0.000 0.246 254 V C 2.387 178.321 176.094 -0.267 0.000 1.049 254 V CA 1.973 64.122 62.300 -0.252 0.000 1.024 254 V CB -0.543 31.106 31.823 -0.290 0.000 0.648 254 V HN 0.309 nan 8.190 nan 0.000 0.447 255 V N -1.063 118.637 119.914 -0.358 0.000 2.343 255 V HA -0.205 3.913 4.120 -0.003 0.000 0.247 255 V C 2.150 177.982 176.094 -0.437 0.000 1.051 255 V CA 2.020 63.907 62.300 -0.688 0.000 1.036 255 V CB -0.702 30.552 31.823 -0.948 0.000 0.654 255 V HN 0.465 nan 8.190 nan 0.000 0.451 256 L N 0.466 121.541 121.223 -0.247 0.000 2.156 256 L HA 0.044 4.382 4.340 -0.003 0.000 0.208 256 L C 3.010 179.813 176.870 -0.111 0.000 1.095 256 L CA 1.383 56.139 54.840 -0.141 0.000 0.770 256 L CB -0.845 41.157 42.059 -0.096 0.000 0.914 256 L HN 0.460 nan 8.230 nan 0.000 0.439 257 A N 0.123 122.868 122.820 -0.125 0.000 1.929 257 A HA -0.105 4.213 4.320 -0.003 0.000 0.216 257 A C 2.236 179.782 177.584 -0.064 0.000 1.176 257 A CA 1.097 53.080 52.037 -0.090 0.000 0.628 257 A CB -0.495 18.441 19.000 -0.106 0.000 0.816 257 A HN 0.330 nan 8.150 nan 0.000 0.444 258 L N -1.120 120.058 121.223 -0.075 0.000 2.093 258 L HA 0.127 4.465 4.340 -0.003 0.000 0.208 258 L C 1.439 178.342 176.870 0.055 0.000 1.085 258 L CA 0.686 55.535 54.840 0.015 0.000 0.755 258 L CB -0.981 41.133 42.059 0.092 0.000 0.904 258 L HN 0.654 nan 8.230 nan 0.000 0.435 259 G N -1.012 107.802 108.800 0.024 0.000 2.758 259 G HA2 0.234 4.192 3.960 -0.003 0.000 0.686 259 G HA3 0.234 4.192 3.960 -0.003 0.000 0.686 259 G C 0.055 175.052 174.900 0.161 0.000 1.389 259 G CA -0.474 44.657 45.100 0.051 0.000 0.845 259 G HN 0.817 nan 8.290 nan 0.000 0.572 260 G N -0.873 107.971 108.800 0.073 0.000 2.712 260 G HA2 0.302 4.260 3.960 -0.003 0.000 0.686 260 G HA3 0.302 4.260 3.960 -0.003 0.000 0.686 260 G C -0.417 174.637 174.900 0.257 0.000 1.321 260 G CA 0.134 45.265 45.100 0.052 0.000 0.813 260 G HN 1.849 nan 8.290 nan 0.000 0.599 261 Y N 0.582 120.993 120.300 0.186 0.000 2.319 261 Y HA 0.637 5.184 4.550 -0.003 0.000 0.328 261 Y C 1.262 177.271 175.900 0.182 0.000 1.133 261 Y CA -0.007 58.209 58.100 0.192 0.000 1.265 261 Y CB 1.375 39.917 38.460 0.136 0.000 1.218 261 Y HN 1.656 nan 8.280 nan 0.000 0.508 262 G N 1.709 110.745 108.800 0.394 0.000 2.320 262 G HA2 0.245 4.203 3.960 -0.003 0.000 0.297 262 G HA3 0.245 4.203 3.960 -0.003 0.000 0.297 262 G C -2.503 172.588 174.900 0.319 0.000 1.344 262 G CA -1.063 44.194 45.100 0.262 0.000 0.851 262 G HN 0.511 nan 8.290 nan 0.000 0.567 263 L N 0.535 121.991 121.223 0.389 0.000 2.275 263 L HA 0.823 5.161 4.340 -0.003 0.000 0.288 263 L C -1.282 175.548 176.870 -0.067 0.000 1.046 263 L CA -0.508 54.427 54.840 0.159 0.000 0.805 263 L CB 0.415 42.500 42.059 0.042 0.000 1.193 263 L HN 0.411 nan 8.230 nan 0.000 0.426 264 F N 2.321 122.279 119.950 0.014 0.000 2.480 264 F HA 0.592 5.117 4.527 -0.003 0.000 0.329 264 F C 0.953 176.727 175.800 -0.043 0.000 1.091 264 F CA -0.695 57.304 58.000 -0.001 0.000 0.972 264 F CB 2.071 41.090 39.000 0.032 0.000 1.150 264 F HN 0.551 nan 8.300 nan 0.000 0.467 265 G N 2.203 111.054 108.800 0.084 0.000 2.547 265 G HA2 0.502 4.460 3.960 -0.003 0.000 0.327 265 G HA3 0.502 4.460 3.960 -0.003 0.000 0.327 265 G C -1.223 173.609 174.900 -0.114 0.000 1.118 265 G CA -0.460 44.592 45.100 -0.081 0.000 1.022 265 G HN 0.450 nan 8.290 nan 0.000 0.464 266 V N 3.224 123.111 119.914 -0.045 0.000 2.389 266 V HA 0.174 4.292 4.120 -0.003 0.000 0.264 266 V C 0.362 176.356 176.094 -0.168 0.000 1.049 266 V CA -0.454 61.834 62.300 -0.021 0.000 0.932 266 V CB 0.914 32.794 31.823 0.094 0.000 1.011 266 V HN 0.677 nan 8.190 nan 0.000 0.475 267 E N 5.528 125.541 120.200 -0.312 0.000 2.194 267 E HA 0.566 4.914 4.350 -0.003 0.000 0.284 267 E C -0.963 175.319 176.600 -0.529 0.000 1.035 267 E CA -0.250 55.915 56.400 -0.392 0.000 0.836 267 E CB 1.318 30.771 29.700 -0.412 0.000 1.070 267 E HN 0.518 nan 8.360 nan 0.000 0.401 268 L N 2.658 123.624 121.223 -0.429 0.000 2.371 268 L HA 0.541 4.879 4.340 -0.003 0.000 0.262 268 L C -0.907 175.680 176.870 -0.472 0.000 1.006 268 L CA -1.052 53.502 54.840 -0.476 0.000 0.818 268 L CB 1.207 43.140 42.059 -0.211 0.000 1.354 268 L HN 0.375 nan 8.230 nan 0.000 0.415 269 F N 0.887 120.637 119.950 -0.333 0.000 2.469 269 F HA 0.631 5.156 4.527 -0.004 0.000 0.332 269 F C -0.012 175.586 175.800 -0.336 0.000 1.103 269 F CA -1.228 56.454 58.000 -0.531 0.000 0.979 269 F CB 1.893 40.607 39.000 -0.477 0.000 1.137 269 F HN -0.091 nan 8.300 nan 0.000 0.463 270 V N 2.227 121.996 119.914 -0.242 0.000 2.448 270 V HA 0.413 4.531 4.120 -0.003 0.000 0.295 270 V C -0.807 175.113 176.094 -0.291 0.000 1.025 270 V CA -0.705 61.391 62.300 -0.340 0.000 0.859 270 V CB 1.600 32.992 31.823 -0.718 0.000 0.988 270 V HN 0.883 nan 8.190 nan 0.000 0.431 271 C N 4.840 124.068 119.300 -0.120 0.000 2.437 271 C HA 0.783 5.241 4.460 -0.003 0.000 0.307 271 C C 1.255 176.222 174.990 -0.038 0.000 1.093 271 C CA 0.026 59.015 59.018 -0.048 0.000 1.463 271 C CB -0.439 27.319 27.740 0.029 0.000 1.926 271 C HN 1.369 nan 8.230 nan 0.000 0.420 272 G N 3.690 112.469 108.800 -0.034 0.000 2.557 272 G HA2 -0.247 3.711 3.960 -0.003 0.000 0.292 272 G HA3 -0.247 3.711 3.960 -0.003 0.000 0.292 272 G C 0.367 175.277 174.900 0.017 0.000 1.162 272 G CA 0.891 45.999 45.100 0.014 0.000 0.964 272 G HN 0.509 nan 8.290 nan 0.000 0.541 273 D N 2.294 122.705 120.400 0.018 0.000 2.369 273 D HA 0.215 4.853 4.640 -0.003 0.000 0.211 273 D C 0.429 176.732 176.300 0.005 0.000 1.077 273 D CA 0.386 54.397 54.000 0.018 0.000 0.842 273 D CB 0.268 41.079 40.800 0.019 0.000 0.947 273 D HN 0.481 nan 8.370 nan 0.000 0.509 274 E N 0.862 121.062 120.200 -0.000 0.000 2.249 274 E HA 0.334 4.682 4.350 -0.003 0.000 0.280 274 E C -0.080 176.515 176.600 -0.009 0.000 1.016 274 E CA -0.551 55.850 56.400 0.003 0.000 0.830 274 E CB 2.622 32.332 29.700 0.016 0.000 1.081 274 E HN -0.198 nan 8.360 nan 0.000 0.395 275 V N 3.915 123.827 119.914 -0.003 0.000 2.540 275 V HA 0.409 4.527 4.120 -0.003 0.000 0.302 275 V C -0.228 175.874 176.094 0.012 0.000 1.035 275 V CA -0.797 61.495 62.300 -0.013 0.000 0.873 275 V CB 1.397 33.203 31.823 -0.027 0.000 0.992 275 V HN 0.485 nan 8.190 nan 0.000 0.428 276 I N 4.588 125.166 120.570 0.014 0.000 2.406 276 I HA 0.413 4.581 4.170 -0.003 0.000 0.290 276 I C -0.423 175.655 176.117 -0.065 0.000 0.999 276 I CA -0.297 61.028 61.300 0.040 0.000 1.124 276 I CB 1.640 39.727 38.000 0.146 0.000 1.289 276 I HN 0.578 nan 8.210 nan 0.000 0.441 277 F N 5.180 125.034 119.950 -0.160 0.000 2.443 277 F HA 0.296 4.822 4.527 -0.003 0.000 0.353 277 F C 1.209 176.817 175.800 -0.319 0.000 1.101 277 F CA 0.657 58.517 58.000 -0.234 0.000 1.226 277 F CB 1.289 40.200 39.000 -0.149 0.000 1.140 277 F HN 0.577 nan 8.300 nan 0.000 0.557 278 S N 2.928 117.845 115.700 -1.305 0.000 2.694 278 S HA 0.324 4.792 4.470 -0.003 0.000 0.225 278 S C -0.039 173.835 174.600 -1.211 0.000 1.012 278 S CA 0.232 57.759 58.200 -1.121 0.000 0.896 278 S CB -0.104 62.343 63.200 -1.255 0.000 0.838 278 S HN 0.842 nan 8.310 nan 0.000 0.604 279 E N -1.213 118.164 120.200 -1.372 0.000 2.435 279 E HA 0.500 4.848 4.350 -0.003 0.000 0.277 279 E C -2.295 174.047 176.600 -0.430 0.000 1.106 279 E CA -0.516 55.431 56.400 -0.754 0.000 0.868 279 E CB 2.104 31.627 29.700 -0.296 0.000 1.454 279 E HN 0.148 nan 8.360 nan 0.000 0.452 280 V N 1.477 121.371 119.914 -0.033 0.000 2.817 280 V HA 0.476 4.594 4.120 -0.003 0.000 0.303 280 V C -1.416 174.735 176.094 0.096 0.000 1.151 280 V CA -0.218 62.128 62.300 0.077 0.000 0.929 280 V CB 1.868 33.861 31.823 0.284 0.000 1.030 280 V HN 0.726 nan 8.190 nan 0.000 0.427 281 S N 7.247 122.982 115.700 0.060 0.000 2.513 281 S HA 0.616 5.084 4.470 -0.003 0.000 0.276 281 S C -2.427 172.205 174.600 0.053 0.000 1.254 281 S CA -1.340 56.901 58.200 0.069 0.000 1.053 281 S CB 1.502 64.766 63.200 0.107 0.000 0.958 281 S HN 0.755 nan 8.310 nan 0.000 0.491 282 P HA 0.285 nan 4.420 nan 0.000 0.211 282 P C -0.505 176.566 177.300 -0.382 0.000 1.833 282 P CA -0.322 62.632 63.100 -0.242 0.000 0.938 282 P CB -0.689 30.967 31.700 -0.073 0.000 1.808 283 R N -2.376 117.912 120.500 -0.353 0.000 2.993 283 R HA 0.436 4.774 4.340 -0.003 0.000 0.288 283 R C -3.479 172.596 176.300 -0.374 0.000 0.982 283 R CA -1.993 53.820 56.100 -0.478 0.000 0.832 283 R CB -0.888 29.248 30.300 -0.274 0.000 1.340 283 R HN -0.291 nan 8.270 nan 0.000 0.516 284 P HA -0.056 nan 4.420 nan 0.000 0.265 284 P C -1.048 176.178 177.300 -0.123 0.000 1.187 284 P CA 0.342 63.258 63.100 -0.308 0.000 0.766 284 P CB 0.279 31.792 31.700 -0.311 0.000 0.820 285 H N 2.639 121.569 119.070 -0.233 0.000 2.492 285 H HA 0.080 4.634 4.556 -0.003 0.000 0.345 285 H C 0.674 175.881 175.328 -0.202 0.000 1.136 285 H CA -0.565 55.365 56.048 -0.197 0.000 1.202 285 H CB 1.551 31.181 29.762 -0.220 0.000 1.524 285 H HN 0.412 nan 8.280 nan 0.000 0.506 286 D N 2.000 122.045 120.400 -0.591 0.000 2.133 286 D HA -0.234 4.404 4.640 -0.003 0.000 0.195 286 D C 1.705 177.652 176.300 -0.588 0.000 0.997 286 D CA 2.135 55.903 54.000 -0.387 0.000 0.840 286 D CB -0.886 39.787 40.800 -0.212 0.000 0.947 286 D HN 0.649 nan 8.370 nan 0.000 0.452 287 T N -2.771 111.291 114.554 -0.821 0.000 2.881 287 T HA -0.027 4.321 4.350 -0.003 0.000 0.270 287 T C 2.119 176.572 174.700 -0.412 0.000 1.068 287 T CA 1.186 62.729 62.100 -0.929 0.000 1.131 287 T CB -1.119 67.331 68.868 -0.697 0.000 0.871 287 T HN 0.305 nan 8.240 nan 0.000 0.479 288 G N 0.606 109.263 108.800 -0.239 0.000 2.776 288 G HA2 0.078 4.036 3.960 -0.003 0.000 0.209 288 G HA3 0.078 4.036 3.960 -0.003 0.000 0.209 288 G C 1.370 176.205 174.900 -0.107 0.000 1.145 288 G CA 0.062 45.054 45.100 -0.180 0.000 0.791 288 G HN 0.492 nan 8.290 nan 0.000 0.530 289 M N 0.024 119.622 119.600 -0.002 0.000 2.446 289 M HA -0.048 4.430 4.480 -0.003 0.000 0.263 289 M C 2.527 178.926 176.300 0.166 0.000 1.066 289 M CA 0.582 56.002 55.300 0.199 0.000 1.087 289 M CB -0.113 32.660 32.600 0.289 0.000 1.406 289 M HN 0.182 nan 8.290 nan 0.000 0.459 290 V N 0.822 120.795 119.914 0.097 0.000 2.568 290 V HA -0.241 3.877 4.120 -0.003 0.000 0.253 290 V C 2.319 178.469 176.094 0.093 0.000 1.072 290 V CA 2.504 64.871 62.300 0.112 0.000 1.084 290 V CB -0.717 31.164 31.823 0.096 0.000 0.676 290 V HN 0.692 nan 8.190 nan 0.000 0.469 291 T N -2.345 112.237 114.554 0.047 0.000 3.098 291 T HA -0.078 4.270 4.350 -0.003 0.000 0.266 291 T C 1.693 176.447 174.700 0.091 0.000 1.145 291 T CA 1.378 63.495 62.100 0.028 0.000 1.092 291 T CB -0.508 68.324 68.868 -0.060 0.000 0.908 291 T HN 0.504 nan 8.240 nan 0.000 0.526 292 L N -0.567 120.750 121.223 0.157 0.000 2.275 292 L HA 0.303 4.641 4.340 -0.003 0.000 0.215 292 L C 2.343 179.302 176.870 0.147 0.000 1.119 292 L CA 1.018 55.968 54.840 0.183 0.000 0.790 292 L CB -0.199 41.984 42.059 0.208 0.000 0.919 292 L HN 0.339 nan 8.230 nan 0.000 0.443 293 I N -1.973 118.683 120.570 0.143 0.000 4.456 293 I HA -0.058 4.110 4.170 -0.003 0.000 0.329 293 I C 2.047 178.284 176.117 0.200 0.000 1.313 293 I CA 0.352 61.743 61.300 0.150 0.000 1.205 293 I CB 0.505 38.579 38.000 0.123 0.000 1.179 293 I HN 0.135 nan 8.210 nan 0.000 0.419 294 S N -0.507 115.290 115.700 0.162 0.000 2.548 294 S HA 0.261 4.729 4.470 -0.003 0.000 0.215 294 S C 0.562 175.185 174.600 0.039 0.000 0.976 294 S CA -0.246 58.044 58.200 0.151 0.000 0.908 294 S CB 0.130 63.386 63.200 0.093 0.000 0.781 294 S HN 0.447 nan 8.310 nan 0.000 0.519 295 Q N 0.321 120.114 119.800 -0.011 0.000 2.501 295 Q HA 0.265 4.603 4.340 -0.003 0.000 0.288 295 Q C -0.449 175.438 176.000 -0.188 0.000 1.051 295 Q CA -0.462 55.164 55.803 -0.296 0.000 0.788 295 Q CB 1.540 30.181 28.738 -0.162 0.000 1.469 295 Q HN 0.236 nan 8.270 nan 0.000 0.416 296 D N 0.268 120.469 120.400 -0.330 0.000 2.117 296 D HA -0.099 4.539 4.640 -0.003 0.000 0.198 296 D C 0.333 176.635 176.300 0.004 0.000 0.982 296 D CA 1.258 55.248 54.000 -0.017 0.000 0.828 296 D CB 0.157 40.948 40.800 -0.015 0.000 0.967 296 D HN 0.303 nan 8.370 nan 0.000 0.464 297 L N 1.716 122.905 121.223 -0.058 0.000 2.280 297 L HA 0.286 4.624 4.340 -0.003 0.000 0.287 297 L C 0.586 177.435 176.870 -0.035 0.000 1.023 297 L CA -0.847 53.969 54.840 -0.039 0.000 0.819 297 L CB 1.626 43.644 42.059 -0.069 0.000 1.212 297 L HN 0.020 nan 8.230 nan 0.000 0.420 298 S N 0.887 116.594 115.700 0.012 0.000 2.589 298 S HA 0.042 4.510 4.470 -0.003 0.000 0.265 298 S C 1.117 175.650 174.600 -0.112 0.000 1.342 298 S CA -0.191 58.014 58.200 0.008 0.000 1.005 298 S CB 0.926 64.234 63.200 0.180 0.000 0.909 298 S HN 0.807 nan 8.310 nan 0.000 0.555 299 E N 0.632 120.637 120.200 -0.324 0.000 2.209 299 E HA -0.185 4.163 4.350 -0.003 0.000 0.196 299 E C 1.135 177.473 176.600 -0.436 0.000 0.993 299 E CA 1.230 57.363 56.400 -0.446 0.000 0.819 299 E CB -0.652 28.680 29.700 -0.614 0.000 0.745 299 E HN 0.733 nan 8.360 nan 0.000 0.477 300 F N 1.881 121.831 119.950 -0.000 0.000 2.128 300 F HA 0.101 4.627 4.527 -0.002 0.000 0.295 300 F C 2.734 178.545 175.800 0.018 0.000 1.100 300 F CA 0.850 58.864 58.000 0.023 0.000 1.260 300 F CB -0.746 38.259 39.000 0.007 0.000 1.009 300 F HN 0.109 nan 8.300 nan 0.000 0.476 301 A N 0.454 123.361 122.820 0.145 0.000 1.933 301 A HA -0.099 4.219 4.320 -0.003 0.000 0.218 301 A C 2.223 179.785 177.584 -0.038 0.000 1.175 301 A CA 1.338 53.397 52.037 0.036 0.000 0.628 301 A CB -1.137 17.877 19.000 0.023 0.000 0.814 301 A HN 0.410 nan 8.150 nan 0.000 0.444 302 L N -1.740 119.461 121.223 -0.036 0.000 2.046 302 L HA -0.193 4.145 4.340 -0.003 0.000 0.208 302 L C 2.648 179.505 176.870 -0.021 0.000 1.077 302 L CA 1.665 56.474 54.840 -0.053 0.000 0.747 302 L CB -0.626 41.400 42.059 -0.055 0.000 0.896 302 L HN 0.549 nan 8.230 nan 0.000 0.432 303 H N -0.329 118.687 119.070 -0.090 0.000 2.321 303 H HA -0.148 4.406 4.556 -0.003 0.000 0.300 303 H C 2.103 177.304 175.328 -0.213 0.000 1.087 303 H CA 1.900 57.929 56.048 -0.032 0.000 1.319 303 H CB -0.147 29.655 29.762 0.067 0.000 1.379 303 H HN -0.006 nan 8.280 nan 0.000 0.501 304 V N 0.519 120.201 119.914 -0.387 0.000 2.295 304 V HA -0.239 3.879 4.120 -0.003 0.000 0.246 304 V C 2.640 178.223 176.094 -0.852 0.000 1.049 304 V CA 2.079 63.753 62.300 -1.043 0.000 1.024 304 V CB -0.555 30.957 31.823 -0.518 0.000 0.648 304 V HN 0.307 nan 8.190 nan 0.000 0.447 305 R N 1.055 121.300 120.500 -0.426 0.000 2.094 305 R HA -0.189 4.149 4.340 -0.003 0.000 0.239 305 R C 2.161 178.277 176.300 -0.306 0.000 1.137 305 R CA 2.231 58.148 56.100 -0.306 0.000 0.943 305 R CB -0.974 29.209 30.300 -0.195 0.000 0.850 305 R HN 0.450 nan 8.270 nan 0.000 0.433 306 A N 0.266 122.931 122.820 -0.258 0.000 1.858 306 A HA -0.113 4.205 4.320 -0.003 0.000 0.216 306 A C 2.100 179.636 177.584 -0.081 0.000 1.190 306 A CA 1.587 53.518 52.037 -0.177 0.000 0.617 306 A CB -1.031 17.945 19.000 -0.041 0.000 0.827 306 A HN 0.606 nan 8.150 nan 0.000 0.443 307 F N -0.003 119.872 119.950 -0.126 0.000 2.293 307 F HA 0.044 4.569 4.527 -0.004 0.000 0.300 307 F C 1.371 177.115 175.800 -0.093 0.000 1.086 307 F CA 0.871 58.818 58.000 -0.089 0.000 1.375 307 F CB -0.841 38.010 39.000 -0.247 0.000 1.045 307 F HN 0.079 nan 8.300 nan 0.000 0.516 308 L N 0.791 121.845 121.223 -0.281 0.000 2.610 308 L HA 0.228 4.566 4.340 -0.003 0.000 0.232 308 L C 1.777 178.670 176.870 0.038 0.000 1.149 308 L CA 0.714 55.458 54.840 -0.161 0.000 0.872 308 L CB -1.041 40.829 42.059 -0.315 0.000 0.992 308 L HN 0.594 nan 8.230 nan 0.000 0.447 309 G N 0.418 109.256 108.800 0.064 0.000 2.137 309 G HA2 -0.261 3.697 3.960 -0.003 0.000 0.237 309 G HA3 -0.261 3.697 3.960 -0.003 0.000 0.237 309 G C 0.060 174.920 174.900 -0.067 0.000 1.002 309 G CA -0.136 45.003 45.100 0.065 0.000 0.702 309 G HN 0.246 nan 8.290 nan 0.000 0.515 310 L N 1.050 122.193 121.223 -0.133 0.000 2.360 310 L HA 0.568 4.906 4.340 -0.003 0.000 0.271 310 L C -1.653 175.118 176.870 -0.166 0.000 1.057 310 L CA -2.508 52.254 54.840 -0.130 0.000 0.803 310 L CB 1.512 43.490 42.059 -0.134 0.000 1.207 310 L HN -0.074 nan 8.230 nan 0.000 0.445 311 P HA 0.100 nan 4.420 nan 0.000 0.278 311 P C 0.381 177.598 177.300 -0.139 0.000 1.238 311 P CA -0.361 62.661 63.100 -0.129 0.000 0.794 311 P CB 1.843 33.489 31.700 -0.089 0.000 0.955 312 V N 2.003 121.825 119.914 -0.153 0.000 2.331 312 V HA 0.056 4.174 4.120 -0.003 0.000 0.242 312 V C 2.174 178.112 176.094 -0.261 0.000 1.034 312 V CA 2.381 64.561 62.300 -0.198 0.000 1.027 312 V CB -1.591 30.111 31.823 -0.202 0.000 0.667 312 V HN 0.954 nan 8.190 nan 0.000 0.457 313 G N -0.150 108.446 108.800 -0.341 0.000 3.444 313 G HA2 -0.149 3.809 3.960 -0.003 0.000 0.222 313 G HA3 -0.149 3.809 3.960 -0.003 0.000 0.222 313 G C 0.589 175.205 174.900 -0.472 0.000 1.358 313 G CA 0.195 45.105 45.100 -0.316 0.000 0.880 313 G HN 1.569 nan 8.290 nan 0.000 0.555 314 G N -1.064 107.500 108.800 -0.394 0.000 2.601 314 G HA2 0.643 4.601 3.960 -0.003 0.000 0.291 314 G HA3 0.643 4.601 3.960 -0.003 0.000 0.291 314 G C -1.621 173.148 174.900 -0.219 0.000 1.456 314 G CA -0.288 44.626 45.100 -0.311 0.000 0.804 314 G HN 0.936 nan 8.290 nan 0.000 0.499 315 I N 1.174 121.651 120.570 -0.156 0.000 2.468 315 I HA 0.426 4.594 4.170 -0.003 0.000 0.285 315 I C -0.511 175.524 176.117 -0.135 0.000 1.039 315 I CA -1.006 60.214 61.300 -0.134 0.000 1.074 315 I CB 2.057 39.999 38.000 -0.098 0.000 1.228 315 I HN 0.129 nan 8.210 nan 0.000 0.436 316 R N 4.801 125.182 120.500 -0.199 0.000 2.368 316 R HA 0.434 4.772 4.340 -0.003 0.000 0.302 316 R C -0.437 175.595 176.300 -0.446 0.000 1.002 316 R CA -0.684 55.257 56.100 -0.265 0.000 0.929 316 R CB 1.325 31.470 30.300 -0.258 0.000 1.073 316 R HN 0.515 nan 8.270 nan 0.000 0.464 317 Q N 2.541 122.150 119.800 -0.318 0.000 2.322 317 Q HA 0.222 4.560 4.340 -0.003 0.000 0.265 317 Q C -0.741 175.169 176.000 -0.150 0.000 0.985 317 Q CA -0.388 55.268 55.803 -0.245 0.000 0.849 317 Q CB 1.197 29.885 28.738 -0.084 0.000 1.274 317 Q HN 0.673 nan 8.270 nan 0.000 0.449 318 Y N 2.057 122.373 120.300 0.027 0.000 2.801 318 Y HA 0.320 4.868 4.550 -0.003 0.000 0.340 318 Y C 1.250 177.168 175.900 0.031 0.000 1.088 318 Y CA -0.000 58.115 58.100 0.026 0.000 1.444 318 Y CB 0.447 38.923 38.460 0.026 0.000 1.251 318 Y HN 0.915 nan 8.280 nan 0.000 0.522 319 G N 1.008 109.904 108.800 0.160 0.000 2.760 319 G HA2 -0.221 3.737 3.960 -0.003 0.000 0.246 319 G HA3 -0.221 3.737 3.960 -0.003 0.000 0.246 319 G C -2.972 171.991 174.900 0.106 0.000 1.359 319 G CA -1.571 43.596 45.100 0.112 0.000 0.861 319 G HN 0.085 nan 8.290 nan 0.000 0.541 320 P HA 0.426 nan 4.420 nan 0.000 0.261 320 P C 0.107 177.472 177.300 0.108 0.000 1.183 320 P CA 1.357 64.513 63.100 0.093 0.000 0.761 320 P CB 0.812 32.550 31.700 0.064 0.000 0.785 321 A N 2.457 125.359 122.820 0.137 0.000 2.587 321 A HA 0.887 5.205 4.320 -0.003 0.000 0.293 321 A C -1.456 176.247 177.584 0.198 0.000 1.087 321 A CA -0.298 51.827 52.037 0.147 0.000 0.692 321 A CB 1.782 20.867 19.000 0.141 0.000 1.291 321 A HN 0.534 nan 8.150 nan 0.000 0.407 322 A N 0.013 122.948 122.820 0.192 0.000 2.609 322 A HA 0.916 5.234 4.320 -0.003 0.000 0.291 322 A C -0.347 177.368 177.584 0.218 0.000 1.096 322 A CA 0.189 52.377 52.037 0.252 0.000 0.684 322 A CB 1.139 20.296 19.000 0.261 0.000 1.282 322 A HN 2.388 nan 8.150 nan 0.000 0.412 323 S N -0.156 115.705 115.700 0.268 0.000 2.566 323 S HA 0.908 5.376 4.470 -0.003 0.000 0.298 323 S C -0.498 174.262 174.600 0.267 0.000 1.083 323 S CA -0.042 58.313 58.200 0.258 0.000 0.978 323 S CB 1.862 65.245 63.200 0.305 0.000 1.073 323 S HN 2.370 nan 8.310 nan 0.000 0.491 324 A N 1.887 124.808 122.820 0.168 0.000 2.408 324 A HA 0.676 4.994 4.320 -0.003 0.000 0.295 324 A C -0.094 177.491 177.584 0.002 0.000 1.040 324 A CA -0.621 51.467 52.037 0.085 0.000 0.707 324 A CB 1.018 20.066 19.000 0.081 0.000 1.235 324 A HN 1.950 nan 8.150 nan 0.000 0.418 325 V N 0.796 120.642 119.914 -0.114 0.000 2.924 325 V HA 0.594 4.712 4.120 -0.003 0.000 0.305 325 V C 0.074 176.120 176.094 -0.080 0.000 1.073 325 V CA -0.219 62.006 62.300 -0.126 0.000 1.098 325 V CB 0.641 32.306 31.823 -0.263 0.000 1.000 325 V HN 0.596 nan 8.190 nan 0.000 0.484 326 I N 4.598 125.118 120.570 -0.083 0.000 2.307 326 I HA 0.361 4.529 4.170 -0.003 0.000 0.287 326 I C -0.424 175.675 176.117 -0.030 0.000 1.054 326 I CA -0.151 61.110 61.300 -0.066 0.000 1.218 326 I CB 1.261 39.193 38.000 -0.113 0.000 1.398 326 I HN 0.539 nan 8.210 nan 0.000 0.475 327 L N 10.092 131.306 121.223 -0.014 0.000 2.529 327 L HA 0.543 4.881 4.340 -0.003 0.000 0.246 327 L C -2.190 174.686 176.870 0.009 0.000 1.394 327 L CA -1.391 53.450 54.840 0.002 0.000 0.906 327 L CB 0.333 42.380 42.059 -0.020 0.000 1.170 327 L HN 0.258 nan 8.230 nan 0.000 0.501 328 P HA 0.186 nan 4.420 nan 0.000 0.277 328 P C -1.315 175.989 177.300 0.007 0.000 1.276 328 P CA -0.418 62.688 63.100 0.011 0.000 0.788 328 P CB 0.853 32.562 31.700 0.015 0.000 1.114 329 Q N 0.426 120.224 119.800 -0.003 0.000 2.483 329 Q HA 0.566 4.904 4.340 -0.003 0.000 0.245 329 Q C -1.156 174.837 176.000 -0.013 0.000 0.902 329 Q CA -0.487 55.313 55.803 -0.005 0.000 0.767 329 Q CB 0.475 29.211 28.738 -0.003 0.000 1.341 329 Q HN 0.548 nan 8.270 nan 0.000 0.453 330 L N -0.766 120.447 121.223 -0.016 0.000 3.041 330 L HA 0.746 5.084 4.340 -0.003 0.000 0.278 330 L C -1.430 175.427 176.870 -0.022 0.000 1.051 330 L CA -0.921 53.905 54.840 -0.023 0.000 0.957 330 L CB 2.148 44.186 42.059 -0.036 0.000 1.538 330 L HN 0.190 nan 8.230 nan 0.000 0.393 331 T N 0.966 115.505 114.554 -0.025 0.000 2.815 331 T HA 0.714 5.062 4.350 -0.003 0.000 0.289 331 T C -0.819 173.864 174.700 -0.028 0.000 1.000 331 T CA -0.427 61.659 62.100 -0.023 0.000 0.958 331 T CB 1.206 70.063 68.868 -0.018 0.000 0.944 331 T HN 0.799 nan 8.240 nan 0.000 0.442 332 S N 2.308 117.991 115.700 -0.028 0.000 2.565 332 S HA 0.385 4.853 4.470 -0.003 0.000 0.274 332 S C -1.144 173.444 174.600 -0.020 0.000 1.144 332 S CA -0.606 57.575 58.200 -0.032 0.000 0.849 332 S CB 1.607 64.774 63.200 -0.055 0.000 1.103 332 S HN 0.522 nan 8.310 nan 0.000 0.455 333 Q N 1.923 121.715 119.800 -0.015 0.000 2.155 333 Q HA 0.457 4.795 4.340 -0.003 0.000 0.220 333 Q C -0.334 175.667 176.000 0.003 0.000 0.819 333 Q CA -0.074 55.730 55.803 0.003 0.000 1.032 333 Q CB 0.645 29.389 28.738 0.009 0.000 1.151 333 Q HN 0.443 nan 8.270 nan 0.000 0.487 334 N N -0.191 118.496 118.700 -0.021 0.000 2.639 334 N HA 0.113 4.851 4.740 -0.003 0.000 0.265 334 N C -1.538 173.928 175.510 -0.074 0.000 1.689 334 N CA -0.045 52.990 53.050 -0.025 0.000 0.813 334 N CB 0.734 39.208 38.487 -0.021 0.000 1.353 334 N HN -0.143 nan 8.380 nan 0.000 0.510 335 V N 1.254 121.105 119.914 -0.105 0.000 2.740 335 V HA 0.352 4.470 4.120 -0.003 0.000 0.303 335 V C 0.921 176.792 176.094 -0.372 0.000 1.054 335 V CA 0.153 62.294 62.300 -0.265 0.000 1.106 335 V CB 0.961 32.599 31.823 -0.309 0.000 0.957 335 V HN 0.605 nan 8.190 nan 0.000 0.486 336 T N 1.550 115.805 114.554 -0.499 0.000 2.916 336 T HA 0.769 5.117 4.350 -0.003 0.000 0.292 336 T C -1.068 173.229 174.700 -0.672 0.000 1.055 336 T CA -0.601 61.251 62.100 -0.412 0.000 1.009 336 T CB 1.637 70.414 68.868 -0.151 0.000 1.118 336 T HN 0.175 nan 8.240 nan 0.000 0.497 337 F N 1.062 120.997 119.950 -0.026 0.000 2.496 337 F HA 0.553 5.080 4.527 0.000 0.000 0.341 337 F C 0.069 175.851 175.800 -0.030 0.000 1.134 337 F CA -0.867 57.111 58.000 -0.036 0.000 0.968 337 F CB 1.677 40.648 39.000 -0.049 0.000 1.205 337 F HN 0.621 nan 8.300 nan 0.000 0.436 338 D N 0.952 121.406 120.400 0.089 0.000 2.384 338 D HA 0.280 4.918 4.640 -0.003 0.000 0.250 338 D C 0.421 176.748 176.300 0.046 0.000 1.029 338 D CA -0.278 53.752 54.000 0.050 0.000 0.990 338 D CB 1.106 41.911 40.800 0.010 0.000 1.175 338 D HN 0.484 nan 8.370 nan 0.000 0.532 339 N N 0.146 118.862 118.700 0.027 0.000 2.741 339 N HA -0.216 4.522 4.740 -0.003 0.000 0.251 339 N C 0.981 176.501 175.510 0.016 0.000 1.112 339 N CA 1.087 54.146 53.050 0.016 0.000 0.750 339 N CB -1.322 37.168 38.487 0.005 0.000 1.119 339 N HN 0.230 nan 8.380 nan 0.000 0.561 340 V N -1.527 118.402 119.914 0.025 0.000 2.568 340 V HA -0.293 3.825 4.120 -0.003 0.000 0.253 340 V C 2.530 178.627 176.094 0.005 0.000 1.072 340 V CA 2.096 64.403 62.300 0.012 0.000 1.084 340 V CB -0.635 31.196 31.823 0.012 0.000 0.676 340 V HN 0.616 nan 8.190 nan 0.000 0.469 341 Q N 1.040 120.846 119.800 0.010 0.000 2.291 341 Q HA -0.211 4.127 4.340 -0.003 0.000 0.206 341 Q C 1.288 177.298 176.000 0.016 0.000 0.976 341 Q CA 1.954 57.764 55.803 0.011 0.000 0.875 341 Q CB -0.958 27.787 28.738 0.012 0.000 0.927 341 Q HN 0.713 nan 8.270 nan 0.000 0.450 342 N N 0.143 118.853 118.700 0.017 0.000 2.270 342 N HA 0.219 4.957 4.740 -0.003 0.000 0.198 342 N C 0.359 175.888 175.510 0.032 0.000 1.117 342 N CA 0.711 53.779 53.050 0.031 0.000 0.845 342 N CB 0.922 39.426 38.487 0.029 0.000 0.980 342 N HN 0.410 nan 8.380 nan 0.000 0.486 343 A N -0.061 122.767 122.820 0.013 0.000 2.469 343 A HA 0.267 4.585 4.320 -0.003 0.000 0.245 343 A C 0.608 178.199 177.584 0.012 0.000 1.221 343 A CA -0.123 51.918 52.037 0.006 0.000 0.946 343 A CB 0.326 19.313 19.000 -0.022 0.000 1.049 343 A HN 0.025 nan 8.150 nan 0.000 0.529 344 V N -4.595 115.328 119.914 0.015 0.000 3.102 344 V HA 1.030 5.148 4.120 -0.003 0.000 0.312 344 V C 0.017 176.122 176.094 0.018 0.000 1.135 344 V CA -0.043 62.264 62.300 0.011 0.000 1.022 344 V CB 1.226 33.049 31.823 -0.001 0.000 1.056 344 V HN 1.226 nan 8.190 nan 0.000 0.436 345 G N 0.227 109.036 108.800 0.015 0.000 2.367 345 G HA2 0.651 4.609 3.960 -0.003 0.000 0.272 345 G HA3 0.651 4.609 3.960 -0.003 0.000 0.272 345 G C -0.366 174.540 174.900 0.010 0.000 1.271 345 G CA -0.102 45.006 45.100 0.013 0.000 0.893 345 G HN 1.951 nan 8.290 nan 0.000 0.485 346 A N -0.006 122.818 122.820 0.007 0.000 2.488 346 A HA 0.493 4.811 4.320 -0.003 0.000 0.249 346 A C 0.794 178.383 177.584 0.008 0.000 1.083 346 A CA 1.243 53.282 52.037 0.003 0.000 0.768 346 A CB -0.340 18.659 19.000 -0.000 0.000 1.017 346 A HN 1.399 nan 8.150 nan 0.000 0.496 347 D N -1.400 119.004 120.400 0.007 0.000 2.911 347 D HA -0.178 4.460 4.640 -0.003 0.000 0.227 347 D C -0.472 175.845 176.300 0.028 0.000 1.164 347 D CA 1.679 55.688 54.000 0.015 0.000 0.782 347 D CB -1.346 39.464 40.800 0.016 0.000 1.094 347 D HN 0.547 nan 8.370 nan 0.000 0.425 348 L N -0.006 121.232 121.223 0.026 0.000 2.526 348 L HA 0.385 4.723 4.340 -0.003 0.000 0.263 348 L C -1.226 175.659 176.870 0.025 0.000 0.943 348 L CA -0.184 54.676 54.840 0.033 0.000 0.859 348 L CB 1.973 44.053 42.059 0.035 0.000 1.313 348 L HN -0.015 nan 8.230 nan 0.000 0.406 349 Q N 4.386 124.202 119.800 0.026 0.000 2.544 349 Q HA 0.802 5.140 4.340 -0.003 0.000 0.291 349 Q C -1.340 174.658 176.000 -0.002 0.000 1.068 349 Q CA -0.896 54.914 55.803 0.012 0.000 0.785 349 Q CB 3.261 32.013 28.738 0.023 0.000 1.481 349 Q HN 0.731 nan 8.270 nan 0.000 0.430 350 I N -2.693 117.857 120.570 -0.033 0.000 2.865 350 I HA 0.706 4.874 4.170 -0.003 0.000 0.302 350 I C -1.229 174.826 176.117 -0.104 0.000 1.140 350 I CA -1.117 60.137 61.300 -0.077 0.000 1.021 350 I CB 2.121 40.048 38.000 -0.122 0.000 1.233 350 I HN 0.286 nan 8.210 nan 0.000 0.427 351 R N 4.768 125.172 120.500 -0.160 0.000 2.599 351 R HA 0.711 5.049 4.340 -0.003 0.000 0.295 351 R C -1.487 174.527 176.300 -0.477 0.000 0.963 351 R CA -0.831 55.157 56.100 -0.186 0.000 0.883 351 R CB 2.143 32.442 30.300 -0.001 0.000 1.171 351 R HN 0.714 nan 8.270 nan 0.000 0.450 352 L N 3.536 124.490 121.223 -0.448 0.000 2.349 352 L HA 0.387 4.725 4.340 -0.003 0.000 0.278 352 L C 0.468 177.140 176.870 -0.330 0.000 0.996 352 L CA -0.532 53.919 54.840 -0.650 0.000 0.825 352 L CB 1.224 42.835 42.059 -0.747 0.000 1.243 352 L HN 0.483 nan 8.230 nan 0.000 0.412 353 F N 1.334 121.170 119.950 -0.191 0.000 2.407 353 F HA 0.096 4.621 4.527 -0.003 0.000 0.299 353 F C 1.940 177.614 175.800 -0.211 0.000 1.097 353 F CA 0.529 58.433 58.000 -0.161 0.000 1.422 353 F CB -0.519 38.418 39.000 -0.105 0.000 1.067 353 F HN 0.771 nan 8.300 nan 0.000 0.539 354 G N 0.133 108.939 108.800 0.010 0.000 2.141 354 G HA2 -0.305 3.653 3.960 -0.003 0.000 0.242 354 G HA3 -0.305 3.653 3.960 -0.003 0.000 0.242 354 G C 0.376 175.299 174.900 0.038 0.000 0.982 354 G CA -0.238 44.820 45.100 -0.071 0.000 0.662 354 G HN 0.345 nan 8.290 nan 0.000 0.527 355 K N 0.829 121.312 120.400 0.138 0.000 2.472 355 K HA 0.204 4.522 4.320 -0.003 0.000 0.280 355 K C -0.772 175.947 176.600 0.199 0.000 1.028 355 K CA -0.459 55.944 56.287 0.193 0.000 1.045 355 K CB 1.188 33.804 32.500 0.194 0.000 0.902 355 K HN 0.127 nan 8.250 nan 0.000 0.478 356 P HA -0.169 nan 4.420 nan 0.000 0.221 356 P C -0.414 176.951 177.300 0.108 0.000 1.150 356 P CA 1.333 64.541 63.100 0.180 0.000 0.800 356 P CB 0.238 32.063 31.700 0.208 0.000 0.787 357 E N -1.667 118.581 120.200 0.079 0.000 2.429 357 E HA 0.610 4.958 4.350 -0.003 0.000 0.280 357 E C -1.574 175.031 176.600 0.009 0.000 1.068 357 E CA -1.103 55.316 56.400 0.031 0.000 0.837 357 E CB 1.220 30.928 29.700 0.013 0.000 1.357 357 E HN -0.063 nan 8.360 nan 0.000 0.455 358 I N 0.573 121.140 120.570 -0.004 0.000 2.802 358 I HA 0.444 4.612 4.170 -0.003 0.000 0.298 358 I C -2.010 174.096 176.117 -0.018 0.000 1.176 358 I CA -0.494 60.801 61.300 -0.009 0.000 1.025 358 I CB 2.281 40.283 38.000 0.004 0.000 1.243 358 I HN 0.712 nan 8.210 nan 0.000 0.424 359 D N 5.219 125.608 120.400 -0.019 0.000 2.823 359 D HA 0.581 5.219 4.640 -0.003 0.000 0.255 359 D C -0.263 176.029 176.300 -0.013 0.000 1.257 359 D CA 0.906 54.895 54.000 -0.018 0.000 0.803 359 D CB 0.733 41.520 40.800 -0.022 0.000 1.384 359 D HN 1.057 nan 8.370 nan 0.000 0.541 360 G N 0.591 109.386 108.800 -0.009 0.000 2.295 360 G HA2 0.083 4.041 3.960 -0.003 0.000 0.195 360 G HA3 0.083 4.041 3.960 -0.003 0.000 0.195 360 G C -0.878 174.023 174.900 0.001 0.000 1.269 360 G CA -0.294 44.804 45.100 -0.004 0.000 1.170 360 G HN 0.508 nan 8.290 nan 0.000 0.511 361 S N -0.002 115.702 115.700 0.007 0.000 2.513 361 S HA 0.692 5.160 4.470 -0.003 0.000 0.276 361 S C 0.123 174.735 174.600 0.020 0.000 1.254 361 S CA 0.329 58.537 58.200 0.014 0.000 1.053 361 S CB 0.647 63.858 63.200 0.017 0.000 0.958 361 S HN 0.907 nan 8.310 nan 0.000 0.491 362 R N 3.138 123.656 120.500 0.030 0.000 2.594 362 R HA 0.289 4.627 4.340 -0.003 0.000 0.265 362 R C -1.228 175.115 176.300 0.071 0.000 1.070 362 R CA -0.742 55.386 56.100 0.046 0.000 0.909 362 R CB 1.113 31.437 30.300 0.040 0.000 1.243 362 R HN 0.713 nan 8.270 nan 0.000 0.455 363 R N 4.845 125.406 120.500 0.101 0.000 2.288 363 R HA 0.170 4.508 4.340 -0.003 0.000 0.330 363 R C 0.216 176.653 176.300 0.228 0.000 1.069 363 R CA 0.073 56.260 56.100 0.145 0.000 0.941 363 R CB 0.412 30.822 30.300 0.184 0.000 0.998 363 R HN 0.636 nan 8.270 nan 0.000 0.452 364 L N 3.211 124.499 121.223 0.109 0.000 2.590 364 L HA 0.347 4.685 4.340 -0.003 0.000 0.227 364 L C 1.037 177.629 176.870 -0.463 0.000 1.099 364 L CA 0.195 55.070 54.840 0.058 0.000 0.872 364 L CB 0.604 42.784 42.059 0.202 0.000 1.088 364 L HN 0.823 nan 8.230 nan 0.000 0.479 365 G N -0.801 107.557 108.800 -0.737 0.000 2.489 365 G HA2 0.460 4.418 3.960 -0.003 0.000 0.305 365 G HA3 0.460 4.418 3.960 -0.003 0.000 0.305 365 G C -2.093 172.407 174.900 -0.667 0.000 1.311 365 G CA -0.240 44.039 45.100 -1.368 0.000 0.813 365 G HN -0.288 nan 8.290 nan 0.000 0.480 366 V N -0.908 118.737 119.914 -0.447 0.000 3.048 366 V HA 0.812 4.930 4.120 -0.003 0.000 0.303 366 V C -0.743 175.310 176.094 -0.069 0.000 1.214 366 V CA 0.074 62.318 62.300 -0.094 0.000 0.984 366 V CB 1.802 33.725 31.823 0.166 0.000 1.054 366 V HN 2.107 nan 8.190 nan 0.000 0.430 367 A N 6.012 128.827 122.820 -0.008 0.000 2.312 367 A HA 0.950 5.268 4.320 -0.003 0.000 0.326 367 A C -1.230 176.396 177.584 0.071 0.000 1.172 367 A CA -0.589 51.456 52.037 0.013 0.000 0.821 367 A CB 1.072 20.079 19.000 0.013 0.000 1.166 367 A HN 0.896 nan 8.150 nan 0.000 0.493 368 L N 1.206 122.471 121.223 0.070 0.000 2.386 368 L HA 0.813 5.151 4.340 -0.003 0.000 0.271 368 L C 0.063 176.984 176.870 0.085 0.000 0.993 368 L CA -0.395 54.503 54.840 0.097 0.000 0.819 368 L CB 2.141 44.258 42.059 0.097 0.000 1.294 368 L HN 0.889 nan 8.230 nan 0.000 0.414 369 A N 1.138 124.018 122.820 0.099 0.000 2.606 369 A HA 0.897 5.215 4.320 -0.003 0.000 0.293 369 A C -0.676 176.962 177.584 0.090 0.000 1.082 369 A CA -0.473 51.614 52.037 0.083 0.000 0.685 369 A CB 2.127 21.174 19.000 0.077 0.000 1.284 369 A HN 0.627 nan 8.150 nan 0.000 0.408 370 T N -1.426 113.171 114.554 0.072 0.000 2.924 370 T HA 0.984 5.332 4.350 -0.003 0.000 0.291 370 T C -0.188 174.543 174.700 0.051 0.000 1.045 370 T CA -0.007 62.137 62.100 0.072 0.000 1.015 370 T CB 1.725 70.637 68.868 0.074 0.000 1.103 370 T HN 2.473 nan 8.240 nan 0.000 0.496 371 A N 0.706 123.555 122.820 0.048 0.000 2.493 371 A HA 0.686 5.004 4.320 -0.003 0.000 0.300 371 A C 0.190 177.791 177.584 0.029 0.000 1.152 371 A CA -0.608 51.447 52.037 0.030 0.000 0.643 371 A CB 0.365 19.377 19.000 0.021 0.000 1.316 371 A HN 0.635 nan 8.150 nan 0.000 0.469 372 E N 0.228 120.437 120.200 0.016 0.000 2.435 372 E HA 0.197 4.545 4.350 -0.003 0.000 0.195 372 E C -0.008 176.600 176.600 0.012 0.000 1.029 372 E CA 0.904 57.312 56.400 0.015 0.000 0.865 372 E CB 0.365 30.070 29.700 0.007 0.000 0.833 372 E HN 0.390 nan 8.360 nan 0.000 0.510 373 S N -1.268 114.436 115.700 0.007 0.000 2.564 373 S HA 0.269 4.737 4.470 -0.003 0.000 0.274 373 S C 1.033 175.629 174.600 -0.006 0.000 1.124 373 S CA -0.662 57.536 58.200 -0.004 0.000 0.869 373 S CB 2.207 65.395 63.200 -0.021 0.000 1.105 373 S HN -0.187 nan 8.310 nan 0.000 0.472 374 V N 2.055 121.958 119.914 -0.019 0.000 2.295 374 V HA -0.125 3.993 4.120 -0.003 0.000 0.246 374 V C 2.160 178.190 176.094 -0.107 0.000 1.049 374 V CA 1.905 64.184 62.300 -0.035 0.000 1.024 374 V CB -0.436 31.356 31.823 -0.051 0.000 0.648 374 V HN 0.740 nan 8.190 nan 0.000 0.447 375 V N 0.122 119.955 119.914 -0.135 0.000 2.343 375 V HA -0.270 3.848 4.120 -0.003 0.000 0.247 375 V C 2.247 178.289 176.094 -0.085 0.000 1.051 375 V CA 2.273 64.483 62.300 -0.150 0.000 1.036 375 V CB -0.649 31.095 31.823 -0.132 0.000 0.654 375 V HN 0.573 nan 8.190 nan 0.000 0.451 376 D N 0.116 120.486 120.400 -0.051 0.000 2.144 376 D HA -0.087 4.551 4.640 -0.003 0.000 0.200 376 D C 2.200 178.497 176.300 -0.005 0.000 0.978 376 D CA 1.517 55.501 54.000 -0.027 0.000 0.833 376 D CB -0.306 40.484 40.800 -0.018 0.000 0.961 376 D HN 0.437 nan 8.370 nan 0.000 0.470 377 A N 0.500 123.326 122.820 0.010 0.000 1.898 377 A HA -0.121 4.197 4.320 -0.003 0.000 0.216 377 A C 2.341 179.961 177.584 0.060 0.000 1.181 377 A CA 0.839 52.904 52.037 0.047 0.000 0.620 377 A CB -0.692 18.354 19.000 0.076 0.000 0.819 377 A HN 0.193 nan 8.150 nan 0.000 0.442 378 I N -0.489 120.101 120.570 0.034 0.000 2.163 378 I HA -0.272 3.896 4.170 -0.003 0.000 0.243 378 I C 2.574 178.716 176.117 0.041 0.000 1.085 378 I CA 1.921 63.248 61.300 0.043 0.000 1.347 378 I CB -0.285 37.674 38.000 -0.069 0.000 1.044 378 I HN 0.468 nan 8.210 nan 0.000 0.408 379 E N 1.377 121.584 120.200 0.011 0.000 2.077 379 E HA -0.256 4.092 4.350 -0.003 0.000 0.193 379 E C 2.236 178.873 176.600 0.062 0.000 0.989 379 E CA 1.415 57.830 56.400 0.026 0.000 0.800 379 E CB -0.192 29.505 29.700 -0.005 0.000 0.746 379 E HN 0.223 nan 8.360 nan 0.000 0.452 380 R N -0.350 120.179 120.500 0.049 0.000 2.081 380 R HA -0.096 4.242 4.340 -0.003 0.000 0.235 380 R C 2.206 178.567 176.300 0.103 0.000 1.131 380 R CA 1.502 57.642 56.100 0.067 0.000 0.960 380 R CB -0.425 29.901 30.300 0.043 0.000 0.856 380 R HN 0.274 nan 8.270 nan 0.000 0.436 381 A N 0.900 123.776 122.820 0.093 0.000 1.898 381 A HA -0.147 4.171 4.320 -0.003 0.000 0.216 381 A C 1.970 179.606 177.584 0.086 0.000 1.181 381 A CA 1.466 53.560 52.037 0.095 0.000 0.620 381 A CB -0.304 18.765 19.000 0.116 0.000 0.819 381 A HN 0.306 nan 8.150 nan 0.000 0.442 382 K N -1.416 119.039 120.400 0.091 0.000 2.026 382 K HA -0.211 4.107 4.320 -0.003 0.000 0.208 382 K C 2.082 178.721 176.600 0.065 0.000 1.048 382 K CA 1.778 58.108 56.287 0.072 0.000 0.929 382 K CB -0.347 32.195 32.500 0.070 0.000 0.713 382 K HN 0.746 nan 8.250 nan 0.000 0.439 383 H N 0.387 119.465 119.070 0.013 0.000 2.321 383 H HA -0.082 4.472 4.556 -0.003 0.000 0.300 383 H C 1.782 177.114 175.328 0.007 0.000 1.087 383 H CA 1.923 57.975 56.048 0.007 0.000 1.319 383 H CB -0.054 29.711 29.762 0.005 0.000 1.379 383 H HN 0.238 nan 8.280 nan 0.000 0.501 384 A N 0.864 123.725 122.820 0.068 0.000 1.877 384 A HA -0.089 4.229 4.320 -0.003 0.000 0.216 384 A C 2.627 180.179 177.584 -0.053 0.000 1.186 384 A CA 1.743 53.784 52.037 0.007 0.000 0.620 384 A CB -1.424 17.609 19.000 0.054 0.000 0.822 384 A HN 0.629 nan 8.150 nan 0.000 0.443 385 A N -0.552 122.248 122.820 -0.034 0.000 1.940 385 A HA 0.074 4.392 4.320 -0.003 0.000 0.219 385 A C 2.344 179.889 177.584 -0.065 0.000 1.176 385 A CA 1.947 53.956 52.037 -0.046 0.000 0.631 385 A CB -1.314 17.669 19.000 -0.029 0.000 0.814 385 A HN 0.808 nan 8.150 nan 0.000 0.446 386 G N -1.778 106.963 108.800 -0.097 0.000 2.534 386 G HA2 -0.078 3.880 3.960 -0.003 0.000 0.217 386 G HA3 -0.078 3.880 3.960 -0.003 0.000 0.217 386 G C 1.449 176.260 174.900 -0.148 0.000 1.128 386 G CA 0.628 45.658 45.100 -0.116 0.000 0.784 386 G HN 0.451 nan 8.290 nan 0.000 0.542 387 Q N -0.009 119.679 119.800 -0.187 0.000 2.311 387 Q HA 0.082 4.420 4.340 -0.003 0.000 0.203 387 Q C 1.073 177.035 176.000 -0.063 0.000 0.954 387 Q CA 0.101 55.813 55.803 -0.150 0.000 0.885 387 Q CB 0.007 28.651 28.738 -0.157 0.000 0.963 387 Q HN 0.312 nan 8.270 nan 0.000 0.471 388 V N 2.799 122.689 119.914 -0.039 0.000 2.529 388 V HA -0.023 4.095 4.120 -0.003 0.000 0.292 388 V C 0.445 176.557 176.094 0.031 0.000 1.028 388 V CA 0.369 62.679 62.300 0.018 0.000 1.074 388 V CB 0.345 32.190 31.823 0.037 0.000 0.958 388 V HN 0.049 nan 8.190 nan 0.000 0.481 389 K N 4.264 124.686 120.400 0.037 0.000 2.264 389 K HA 0.458 4.776 4.320 -0.003 0.000 0.277 389 K C -0.867 175.728 176.600 -0.008 0.000 1.067 389 K CA -0.496 55.794 56.287 0.006 0.000 0.900 389 K CB 1.566 34.061 32.500 -0.009 0.000 1.124 389 K HN 0.481 nan 8.250 nan 0.000 0.469 390 V N 4.575 124.469 119.914 -0.034 0.000 2.385 390 V HA 0.092 4.210 4.120 -0.003 0.000 0.269 390 V C 0.080 176.071 176.094 -0.173 0.000 1.043 390 V CA -0.467 61.746 62.300 -0.144 0.000 0.906 390 V CB 0.711 32.486 31.823 -0.080 0.000 0.995 390 V HN 0.702 nan 8.190 nan 0.000 0.467 391 Q N 2.609 122.262 119.800 -0.245 0.000 2.257 391 Q HA 0.688 5.026 4.340 -0.003 0.000 0.262 391 Q C 0.359 176.244 176.000 -0.192 0.000 0.997 391 Q CA -0.474 55.224 55.803 -0.176 0.000 0.873 391 Q CB 2.421 31.075 28.738 -0.141 0.000 1.312 391 Q HN 0.846 nan 8.270 nan 0.000 0.450 392 G N 0.000 108.725 108.800 -0.125 0.000 5.446 392 G HA2 0.000 3.958 3.960 -0.003 0.000 0.244 392 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 392 G CA 0.000 45.038 45.100 -0.104 0.000 0.502 392 G HN 0.000 nan 8.290 nan 0.000 0.925