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 3l5n_1_A DATA FIRST_RESID 1 DATA SEQUENCE SPMYSIITPN ILRLESEETM VLEAHDAQGD VPVTVTVHDF PGKKLVLSSE DATA SEQUENCE KTVLTPATNH MGNVTFTIPX XXXXXXXKGR NKFVTVQATF GTQVVEKVVL DATA SEQUENCE VSLQSGYLFI QTDKTIYTPG STVLYRIFTV NHKLLPVGRT VMVNIENPEG DATA SEQUENCE IPVKQDSLSS QNQLGVLPLS WDIPELVNMG QWKIRAYYEN SPQQVFSTEF DATA SEQUENCE EVKEYVLPSF EVIVEPTEKF YYIYNEKGLE VTITARFLYG KKVEGTAFVI DATA SEQUENCE FGIQDGEQRI SLPESLKRIP IEDGSGEVVL SRKVLLDGVX XXRAEDLVGK DATA SEQUENCE SLYVSATVIL HSGSDMVQAE RSGIPIVTSP YQIHFTKTPK YFKPGMPFDL DATA SEQUENCE MVFVTNPDGS PAYRVPVAVQ GEDTVQSLTQ GDGVAKLSIN THPSQKPLSI DATA SEQUENCE TVRTKKQELS EAEQATRTMQ ALPYSTVGNS NNYLHLSVLR TELRPGETLN DATA SEQUENCE VNFLLRMDRA HEAKIRYYTY LIMNKGRLLK AGRQVREPGQ DLVVLPLSIT DATA SEQUENCE TDFIPSFRLV AYYTLIGASG QREVVADSVW VDVKDSCVGS LVVKSGQSED DATA SEQUENCE RQPVPGQQMT LKIEGDHGAR VVLVAVDKGV FVLNKKNKLT QSKIWDVVEK DATA SEQUENCE ADIGcTPGSG KDYAGVFSDA GLTFTSSSGQ QTAQRAELQc PQPAA 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.523 174.600 -0.128 0.000 1.055 1 S CA 0.000 58.156 58.200 -0.073 0.000 1.107 1 S CB 0.000 63.167 63.200 -0.055 0.000 0.593 2 P HA 0.219 nan 4.420 nan 0.000 0.265 2 P C -0.254 176.719 177.300 -0.545 0.000 1.222 2 P CA 0.145 63.042 63.100 -0.337 0.000 0.767 2 P CB 0.305 31.829 31.700 -0.293 0.000 0.801 3 M N 4.432 123.693 119.600 -0.565 0.000 2.535 3 M HA 0.414 4.887 4.480 -0.012 0.000 0.314 3 M C -1.938 173.962 176.300 -0.666 0.000 1.153 3 M CA -0.730 54.257 55.300 -0.521 0.000 0.924 3 M CB 1.871 34.367 32.600 -0.174 0.000 1.710 3 M HN 0.151 nan 8.290 nan 0.000 0.451 4 Y N 1.770 121.926 120.300 -0.240 0.000 2.338 4 Y HA 0.473 5.017 4.550 -0.010 0.000 0.328 4 Y C 0.471 176.146 175.900 -0.376 0.000 0.965 4 Y CA -0.513 57.268 58.100 -0.531 0.000 1.208 4 Y CB 1.449 39.272 38.460 -1.061 0.000 1.132 4 Y HN 0.756 nan 8.280 nan 0.000 0.469 5 S N 3.018 118.639 115.700 -0.132 0.000 2.747 5 S HA 0.892 5.355 4.470 -0.012 0.000 0.300 5 S C -1.016 173.479 174.600 -0.175 0.000 1.121 5 S CA -0.552 57.557 58.200 -0.152 0.000 0.995 5 S CB 2.116 65.320 63.200 0.007 0.000 1.113 5 S HN 0.582 nan 8.310 nan 0.000 0.547 6 I N -0.029 120.318 120.570 -0.371 0.000 2.746 6 I HA 0.580 4.743 4.170 -0.012 0.000 0.290 6 I C -1.952 173.949 176.117 -0.360 0.000 1.600 6 I CA -0.640 60.530 61.300 -0.217 0.000 1.019 6 I CB 1.317 39.291 38.000 -0.043 0.000 1.426 6 I HN 0.951 nan 8.210 nan 0.000 0.460 7 I N 4.883 125.341 120.570 -0.185 0.000 3.264 7 I HA 0.876 5.039 4.170 -0.012 0.000 0.315 7 I C -0.568 175.531 176.117 -0.030 0.000 1.154 7 I CA -0.631 60.576 61.300 -0.156 0.000 0.962 7 I CB 2.581 40.516 38.000 -0.107 0.000 1.265 7 I HN 0.750 nan 8.210 nan 0.000 0.463 8 T N -1.075 113.483 114.554 0.007 0.000 2.654 8 T HA 0.358 4.701 4.350 -0.012 0.000 0.303 8 T C -3.049 171.699 174.700 0.080 0.000 1.656 8 T CA -1.200 60.938 62.100 0.063 0.000 0.971 8 T CB 1.030 69.933 68.868 0.059 0.000 1.811 8 T HN 0.193 nan 8.240 nan 0.000 0.483 9 P HA 0.395 nan 4.420 nan 0.000 0.274 9 P C 0.389 177.732 177.300 0.072 0.000 1.246 9 P CA -0.377 62.772 63.100 0.083 0.000 0.795 9 P CB 0.528 32.263 31.700 0.059 0.000 1.006 10 N N 0.345 119.090 118.700 0.075 0.000 2.135 10 N HA 0.026 4.759 4.740 -0.012 0.000 0.186 10 N C 0.018 175.558 175.510 0.050 0.000 1.027 10 N CA 0.542 53.633 53.050 0.068 0.000 0.849 10 N CB 0.054 38.587 38.487 0.077 0.000 1.002 10 N HN 0.293 nan 8.380 nan 0.000 0.425 11 I N 2.114 122.705 120.570 0.034 0.000 2.411 11 I HA 0.195 4.358 4.170 -0.012 0.000 0.284 11 I C -0.315 175.793 176.117 -0.014 0.000 1.012 11 I CA -0.493 60.814 61.300 0.011 0.000 1.119 11 I CB 1.709 39.712 38.000 0.004 0.000 1.261 11 I HN 0.104 nan 8.210 nan 0.000 0.448 12 L N 6.252 127.470 121.223 -0.007 0.000 2.425 12 L HA 0.348 4.681 4.340 -0.012 0.000 0.225 12 L C 0.424 177.239 176.870 -0.091 0.000 1.222 12 L CA -0.086 54.744 54.840 -0.017 0.000 0.832 12 L CB 0.356 42.443 42.059 0.047 0.000 1.238 12 L HN 0.604 nan 8.230 nan 0.000 0.533 13 R N -0.766 119.666 120.500 -0.113 0.000 2.870 13 R HA 0.715 5.048 4.340 -0.012 0.000 0.262 13 R C -1.716 174.532 176.300 -0.088 0.000 1.112 13 R CA -0.921 55.066 56.100 -0.188 0.000 0.976 13 R CB 1.443 31.434 30.300 -0.514 0.000 1.261 13 R HN 0.314 nan 8.270 nan 0.000 0.453 14 L N 0.905 122.091 121.223 -0.061 0.000 2.386 14 L HA 0.455 4.788 4.340 -0.012 0.000 0.271 14 L C -0.235 176.617 176.870 -0.030 0.000 0.993 14 L CA -0.576 54.249 54.840 -0.025 0.000 0.819 14 L CB 1.965 44.012 42.059 -0.019 0.000 1.294 14 L HN 0.777 nan 8.230 nan 0.000 0.414 15 E N 0.331 120.514 120.200 -0.029 0.000 2.586 15 E HA -0.212 4.131 4.350 -0.012 0.000 0.259 15 E C -0.313 176.259 176.600 -0.046 0.000 1.107 15 E CA 0.832 57.207 56.400 -0.041 0.000 0.754 15 E CB -0.907 28.752 29.700 -0.070 0.000 1.335 15 E HN 0.766 nan 8.360 nan 0.000 0.411 16 S N -0.839 114.830 115.700 -0.052 0.000 2.704 16 S HA 0.597 5.060 4.470 -0.012 0.000 0.296 16 S C -0.477 174.024 174.600 -0.165 0.000 1.138 16 S CA -1.117 57.045 58.200 -0.063 0.000 0.875 16 S CB 2.168 65.357 63.200 -0.018 0.000 1.151 16 S HN 0.141 nan 8.310 nan 0.000 0.500 17 E N 1.023 121.108 120.200 -0.193 0.000 2.141 17 E HA 0.329 4.672 4.350 -0.012 0.000 0.259 17 E C -0.947 175.420 176.600 -0.388 0.000 0.883 17 E CA -0.542 55.657 56.400 -0.335 0.000 0.744 17 E CB 1.092 30.659 29.700 -0.222 0.000 1.150 17 E HN 0.463 nan 8.360 nan 0.000 0.420 18 E N 1.887 121.677 120.200 -0.683 0.000 2.214 18 E HA 0.323 4.666 4.350 -0.012 0.000 0.274 18 E C 0.101 176.413 176.600 -0.479 0.000 0.977 18 E CA -0.321 55.800 56.400 -0.465 0.000 0.827 18 E CB 2.035 31.584 29.700 -0.251 0.000 1.130 18 E HN 0.309 nan 8.360 nan 0.000 0.394 19 T N 1.416 115.917 114.554 -0.089 0.000 2.960 19 T HA 0.633 4.976 4.350 -0.012 0.000 0.279 19 T C 0.382 175.211 174.700 0.215 0.000 1.171 19 T CA -0.643 61.496 62.100 0.064 0.000 0.952 19 T CB 0.560 69.452 68.868 0.039 0.000 2.127 19 T HN 0.501 nan 8.240 nan 0.000 0.573 20 M N 0.041 119.732 119.600 0.152 0.000 3.022 20 M HA 0.215 4.688 4.480 -0.012 0.000 0.229 20 M C -2.750 173.604 176.300 0.090 0.000 0.782 20 M CA -0.597 54.778 55.300 0.125 0.000 0.840 20 M CB 0.191 32.877 32.600 0.143 0.000 1.592 20 M HN 0.380 nan 8.290 nan 0.000 0.593 21 V N 4.701 124.657 119.914 0.071 0.000 2.305 21 V HA 0.426 4.539 4.120 -0.012 0.000 0.275 21 V C 0.333 176.483 176.094 0.094 0.000 1.020 21 V CA -0.590 61.759 62.300 0.082 0.000 0.811 21 V CB 1.069 32.954 31.823 0.103 0.000 1.031 21 V HN 0.796 nan 8.190 nan 0.000 0.439 22 L N 3.573 124.863 121.223 0.112 0.000 2.474 22 L HA 0.453 4.786 4.340 -0.012 0.000 0.259 22 L C 0.425 177.392 176.870 0.163 0.000 1.232 22 L CA 0.524 55.483 54.840 0.197 0.000 0.821 22 L CB 0.393 42.556 42.059 0.175 0.000 1.108 22 L HN 0.627 nan 8.230 nan 0.000 0.495 23 E N -0.449 119.852 120.200 0.168 0.000 2.389 23 E HA 0.590 4.933 4.350 -0.012 0.000 0.281 23 E C -1.697 174.808 176.600 -0.159 0.000 1.072 23 E CA -0.639 55.732 56.400 -0.049 0.000 0.845 23 E CB 1.945 31.569 29.700 -0.127 0.000 1.239 23 E HN 0.550 nan 8.360 nan 0.000 0.434 24 A N 2.732 125.416 122.820 -0.227 0.000 3.005 24 A HA 0.326 4.639 4.320 -0.012 0.000 0.308 24 A C -1.285 176.127 177.584 -0.287 0.000 1.173 24 A CA -0.686 51.276 52.037 -0.125 0.000 0.796 24 A CB 0.158 19.278 19.000 0.199 0.000 1.325 24 A HN 0.506 nan 8.150 nan 0.000 0.467 25 H N 1.300 120.348 119.070 -0.037 0.000 2.652 25 H HA 0.218 4.768 4.556 -0.011 0.000 0.349 25 H C -0.120 175.108 175.328 -0.166 0.000 1.099 25 H CA 0.717 56.760 56.048 -0.009 0.000 1.417 25 H CB 0.813 30.654 29.762 0.132 0.000 1.457 25 H HN 0.676 nan 8.280 nan 0.000 0.568 26 D N -1.203 119.164 120.400 -0.055 0.000 3.046 26 D HA -0.163 4.470 4.640 -0.012 0.000 0.210 26 D C 0.474 176.652 176.300 -0.204 0.000 1.124 26 D CA 1.103 55.044 54.000 -0.098 0.000 0.986 26 D CB -1.258 39.515 40.800 -0.046 0.000 1.118 26 D HN 0.758 nan 8.370 nan 0.000 0.416 27 A N 0.065 122.653 122.820 -0.386 0.000 2.386 27 A HA 0.354 4.667 4.320 -0.012 0.000 0.248 27 A C 0.638 178.118 177.584 -0.173 0.000 1.082 27 A CA 0.119 52.003 52.037 -0.254 0.000 0.789 27 A CB 0.594 19.487 19.000 -0.178 0.000 1.025 27 A HN -0.003 nan 8.150 nan 0.000 0.490 28 Q N 0.688 120.475 119.800 -0.023 0.000 2.400 28 Q HA 0.477 4.810 4.340 -0.012 0.000 0.255 28 Q C 0.834 176.880 176.000 0.077 0.000 1.008 28 Q CA 0.781 56.606 55.803 0.036 0.000 0.841 28 Q CB 0.968 29.724 28.738 0.030 0.000 1.220 28 Q HN 1.579 nan 8.270 nan 0.000 0.474 29 G N 4.584 113.455 108.800 0.118 0.000 2.523 29 G HA2 -0.264 3.689 3.960 -0.012 0.000 0.271 29 G HA3 -0.264 3.689 3.960 -0.012 0.000 0.271 29 G C -0.304 174.665 174.900 0.115 0.000 1.146 29 G CA 0.039 45.202 45.100 0.105 0.000 0.961 29 G HN 0.536 nan 8.290 nan 0.000 0.549 30 D N -0.566 119.882 120.400 0.081 0.000 2.466 30 D HA 0.656 5.289 4.640 -0.012 0.000 0.262 30 D C 0.002 176.346 176.300 0.075 0.000 1.177 30 D CA 0.767 54.810 54.000 0.072 0.000 1.035 30 D CB 1.812 42.638 40.800 0.044 0.000 1.105 30 D HN 1.248 nan 8.370 nan 0.000 0.551 31 V N 0.963 120.912 119.914 0.059 0.000 2.923 31 V HA 0.232 4.345 4.120 -0.012 0.000 0.261 31 V C -2.954 173.145 176.094 0.009 0.000 1.271 31 V CA -1.301 61.025 62.300 0.044 0.000 0.932 31 V CB 1.808 33.676 31.823 0.075 0.000 1.083 31 V HN 0.333 nan 8.190 nan 0.000 0.481 32 P HA 0.337 nan 4.420 nan 0.000 0.275 32 P C -0.477 176.764 177.300 -0.098 0.000 1.276 32 P CA 0.262 63.335 63.100 -0.046 0.000 0.782 32 P CB 1.103 32.781 31.700 -0.037 0.000 0.851 33 V N 3.586 123.417 119.914 -0.138 0.000 2.713 33 V HA 0.670 4.783 4.120 -0.012 0.000 0.307 33 V C 0.464 176.429 176.094 -0.216 0.000 1.052 33 V CA -0.405 61.738 62.300 -0.262 0.000 0.967 33 V CB 1.913 33.503 31.823 -0.389 0.000 1.019 33 V HN 0.614 nan 8.190 nan 0.000 0.459 34 T N 0.202 114.604 114.554 -0.253 0.000 2.949 34 T HA 0.706 5.049 4.350 -0.012 0.000 0.300 34 T C -0.867 173.700 174.700 -0.221 0.000 0.988 34 T CA -0.546 61.441 62.100 -0.188 0.000 0.993 34 T CB 1.186 69.973 68.868 -0.134 0.000 0.984 34 T HN 0.314 nan 8.240 nan 0.000 0.442 35 V N 3.100 122.892 119.914 -0.204 0.000 2.834 35 V HA 0.894 5.007 4.120 -0.012 0.000 0.313 35 V C 0.209 176.179 176.094 -0.207 0.000 1.060 35 V CA -0.357 61.811 62.300 -0.221 0.000 0.989 35 V CB 2.044 33.737 31.823 -0.217 0.000 1.041 35 V HN 1.225 nan 8.190 nan 0.000 0.459 36 T N 1.132 115.543 114.554 -0.238 0.000 2.830 36 T HA 0.533 4.876 4.350 -0.012 0.000 0.322 36 T C -1.428 173.071 174.700 -0.335 0.000 1.501 36 T CA -0.521 61.406 62.100 -0.288 0.000 1.036 36 T CB 1.813 70.505 68.868 -0.294 0.000 1.379 36 T HN 0.404 nan 8.240 nan 0.000 0.493 37 V N 1.917 121.590 119.914 -0.402 0.000 2.524 37 V HA 0.477 4.590 4.120 -0.012 0.000 0.297 37 V C -1.209 174.671 176.094 -0.356 0.000 1.035 37 V CA -0.874 61.237 62.300 -0.316 0.000 0.867 37 V CB 1.307 32.979 31.823 -0.252 0.000 1.004 37 V HN 0.943 nan 8.190 nan 0.000 0.426 38 H N 2.449 121.515 119.070 -0.008 0.000 2.466 38 H HA 0.489 5.038 4.556 -0.012 0.000 0.338 38 H C -0.254 175.115 175.328 0.068 0.000 1.091 38 H CA -0.852 55.208 56.048 0.021 0.000 1.207 38 H CB 1.366 31.141 29.762 0.022 0.000 1.466 38 H HN 0.844 nan 8.280 nan 0.000 0.493 39 D N 1.884 122.389 120.400 0.175 0.000 2.370 39 D HA -0.094 4.539 4.640 -0.012 0.000 0.235 39 D C -0.467 175.971 176.300 0.230 0.000 1.228 39 D CA 0.028 54.130 54.000 0.170 0.000 0.884 39 D CB 0.667 41.534 40.800 0.112 0.000 1.201 39 D HN 0.296 nan 8.370 nan 0.000 0.456 40 F N 0.051 120.052 119.950 0.085 0.000 2.518 40 F HA 0.466 4.986 4.527 -0.011 0.000 0.323 40 F C -2.404 173.445 175.800 0.082 0.000 1.129 40 F CA -1.873 56.177 58.000 0.084 0.000 0.920 40 F CB 1.635 40.703 39.000 0.113 0.000 1.160 40 F HN 0.188 nan 8.300 nan 0.000 0.440 41 P HA 0.805 nan 4.420 nan 0.000 0.281 41 P C -0.111 176.982 177.300 -0.345 0.000 1.264 41 P CA -0.054 62.532 63.100 -0.856 0.000 0.824 41 P CB 1.457 32.650 31.700 -0.845 0.000 1.092 42 G N 0.459 109.076 108.800 -0.304 0.000 2.408 42 G HA2 -0.039 3.914 3.960 -0.012 0.000 0.204 42 G HA3 -0.039 3.914 3.960 -0.012 0.000 0.204 42 G C -1.426 173.395 174.900 -0.131 0.000 1.186 42 G CA -0.722 44.273 45.100 -0.175 0.000 1.139 42 G HN 0.653 nan 8.290 nan 0.000 0.563 43 K N 0.122 120.458 120.400 -0.107 0.000 2.601 43 K HA 0.529 4.842 4.320 -0.012 0.000 0.249 43 K C 0.172 176.773 176.600 0.002 0.000 0.966 43 K CA -0.527 55.690 56.287 -0.117 0.000 0.827 43 K CB 2.205 34.568 32.500 -0.229 0.000 1.178 43 K HN 0.529 nan 8.250 nan 0.000 0.437 44 K N 2.425 122.886 120.400 0.102 0.000 2.511 44 K HA 0.166 4.479 4.320 -0.012 0.000 0.209 44 K C -0.426 176.242 176.600 0.113 0.000 1.301 44 K CA -0.099 56.238 56.287 0.083 0.000 0.967 44 K CB 0.547 33.084 32.500 0.061 0.000 1.109 44 K HN 0.460 nan 8.250 nan 0.000 0.561 45 L N 0.962 122.315 121.223 0.217 0.000 3.133 45 L HA -0.161 4.172 4.340 -0.012 0.000 0.697 45 L C 0.326 177.198 176.870 0.004 0.000 1.093 45 L CA 0.491 55.397 54.840 0.108 0.000 1.305 45 L CB -1.122 40.997 42.059 0.101 0.000 1.841 45 L HN 0.146 nan 8.230 nan 0.000 0.896 46 V N 1.282 121.170 119.914 -0.043 0.000 2.575 46 V HA 0.374 4.487 4.120 -0.012 0.000 0.242 46 V C 0.814 176.880 176.094 -0.046 0.000 1.045 46 V CA 1.039 63.322 62.300 -0.028 0.000 1.065 46 V CB 0.490 32.308 31.823 -0.007 0.000 0.717 46 V HN 0.557 nan 8.190 nan 0.000 0.467 47 L N 1.333 122.494 121.223 -0.103 0.000 2.617 47 L HA 0.497 4.830 4.340 -0.012 0.000 0.259 47 L C 0.288 177.060 176.870 -0.164 0.000 0.995 47 L CA 0.352 55.135 54.840 -0.096 0.000 0.899 47 L CB 1.849 43.881 42.059 -0.045 0.000 1.181 47 L HN 0.264 nan 8.230 nan 0.000 0.437 48 S N -1.152 114.466 115.700 -0.137 0.000 2.568 48 S HA 0.016 4.479 4.470 -0.012 0.000 0.232 48 S C 1.483 176.023 174.600 -0.101 0.000 0.975 48 S CA 0.137 58.246 58.200 -0.152 0.000 0.949 48 S CB 0.403 63.520 63.200 -0.140 0.000 0.829 48 S HN 0.697 nan 8.310 nan 0.000 0.479 49 S N 1.632 117.290 115.700 -0.070 0.000 2.382 49 S HA -0.066 4.397 4.470 -0.012 0.000 0.228 49 S C 0.722 175.298 174.600 -0.040 0.000 1.027 49 S CA 0.518 58.695 58.200 -0.038 0.000 0.991 49 S CB -0.511 62.684 63.200 -0.009 0.000 0.823 49 S HN 0.499 nan 8.310 nan 0.000 0.469 50 E N 2.280 122.449 120.200 -0.052 0.000 2.398 50 E HA 0.357 4.700 4.350 -0.012 0.000 0.263 50 E C -0.122 176.438 176.600 -0.066 0.000 1.046 50 E CA 0.366 56.740 56.400 -0.044 0.000 0.908 50 E CB 0.500 30.176 29.700 -0.040 0.000 0.963 50 E HN 0.529 nan 8.360 nan 0.000 0.431 51 K N 0.741 121.110 120.400 -0.052 0.000 2.536 51 K HA 0.657 4.970 4.320 -0.012 0.000 0.269 51 K C -0.355 176.215 176.600 -0.050 0.000 0.965 51 K CA -0.779 55.470 56.287 -0.063 0.000 0.860 51 K CB 2.411 34.882 32.500 -0.050 0.000 1.423 51 K HN 0.420 nan 8.250 nan 0.000 0.438 52 T N -0.048 114.470 114.554 -0.059 0.000 2.722 52 T HA 0.365 4.708 4.350 -0.012 0.000 0.314 52 T C -2.064 172.615 174.700 -0.034 0.000 1.675 52 T CA -0.561 61.516 62.100 -0.037 0.000 1.003 52 T CB 1.643 70.495 68.868 -0.027 0.000 1.602 52 T HN 0.268 nan 8.240 nan 0.000 0.496 53 V N 2.826 122.735 119.914 -0.010 0.000 2.655 53 V HA 0.421 4.534 4.120 -0.012 0.000 0.301 53 V C -0.554 175.557 176.094 0.028 0.000 1.082 53 V CA -0.815 61.489 62.300 0.006 0.000 0.899 53 V CB 1.757 33.582 31.823 0.004 0.000 1.014 53 V HN 0.737 nan 8.190 nan 0.000 0.429 54 L N 4.553 125.811 121.223 0.057 0.000 2.404 54 L HA 0.298 4.631 4.340 -0.012 0.000 0.277 54 L C 0.934 177.849 176.870 0.074 0.000 1.184 54 L CA -0.086 54.800 54.840 0.077 0.000 1.013 54 L CB -0.491 41.649 42.059 0.134 0.000 1.318 54 L HN 0.639 nan 8.230 nan 0.000 0.435 55 T N 1.903 116.470 114.554 0.023 0.000 2.856 55 T HA 0.014 4.357 4.350 -0.012 0.000 0.329 55 T C -1.608 173.063 174.700 -0.048 0.000 1.094 55 T CA -0.735 61.366 62.100 0.001 0.000 1.112 55 T CB 0.275 69.129 68.868 -0.022 0.000 1.009 55 T HN 0.345 nan 8.240 nan 0.000 0.550 56 P HA 0.210 nan 4.420 nan 0.000 0.247 56 P C 0.677 177.849 177.300 -0.214 0.000 1.225 56 P CA 0.114 63.096 63.100 -0.196 0.000 0.768 56 P CB -0.122 31.571 31.700 -0.013 0.000 1.020 57 A N -0.240 122.502 122.820 -0.130 0.000 1.924 57 A HA -0.002 4.311 4.320 -0.012 0.000 0.211 57 A C 1.682 179.203 177.584 -0.105 0.000 1.198 57 A CA 1.327 53.307 52.037 -0.095 0.000 0.657 57 A CB -1.333 17.639 19.000 -0.048 0.000 0.852 57 A HN 0.259 nan 8.150 nan 0.000 0.454 58 T N -2.115 112.379 114.554 -0.101 0.000 3.418 58 T HA 0.166 4.509 4.350 -0.012 0.000 0.239 58 T C 0.107 174.711 174.700 -0.161 0.000 0.905 58 T CA 0.015 62.059 62.100 -0.093 0.000 0.929 58 T CB -0.933 67.908 68.868 -0.045 0.000 1.121 58 T HN 0.360 nan 8.240 nan 0.000 0.608 59 N N 3.057 121.596 118.700 -0.268 0.000 2.666 59 N HA -0.241 4.492 4.740 -0.012 0.000 0.248 59 N C -0.335 174.894 175.510 -0.468 0.000 1.118 59 N CA 1.548 54.337 53.050 -0.435 0.000 0.722 59 N CB -1.551 36.720 38.487 -0.361 0.000 1.050 59 N HN 0.875 nan 8.380 nan 0.000 0.550 60 H N -3.664 115.360 119.070 -0.076 0.000 2.933 60 H HA -0.159 4.390 4.556 -0.012 0.000 0.301 60 H C 0.015 175.303 175.328 -0.067 0.000 1.280 60 H CA 1.069 57.084 56.048 -0.054 0.000 1.155 60 H CB -1.730 28.000 29.762 -0.054 0.000 1.379 60 H HN 0.406 nan 8.280 nan 0.000 0.419 61 M N 0.880 120.484 119.600 0.006 0.000 2.106 61 M HA 0.457 4.930 4.480 -0.012 0.000 0.288 61 M C 0.590 176.907 176.300 0.029 0.000 0.941 61 M CA -0.132 55.178 55.300 0.017 0.000 0.934 61 M CB 2.089 34.680 32.600 -0.016 0.000 1.551 61 M HN 0.400 nan 8.290 nan 0.000 0.437 62 G N 3.032 111.866 108.800 0.057 0.000 2.454 62 G HA2 0.758 4.711 3.960 -0.012 0.000 0.329 62 G HA3 0.758 4.711 3.960 -0.012 0.000 0.329 62 G C -1.001 173.928 174.900 0.049 0.000 1.177 62 G CA -0.449 44.680 45.100 0.049 0.000 0.951 62 G HN 0.691 nan 8.290 nan 0.000 0.485 63 N N -0.842 117.879 118.700 0.035 0.000 2.431 63 N HA 0.524 5.257 4.740 -0.012 0.000 0.275 63 N C -1.210 174.323 175.510 0.038 0.000 1.091 63 N CA -0.368 52.706 53.050 0.040 0.000 0.922 63 N CB 2.560 41.070 38.487 0.038 0.000 1.666 63 N HN 0.793 nan 8.380 nan 0.000 0.484 64 V N -1.804 118.144 119.914 0.057 0.000 3.000 64 V HA 0.827 4.940 4.120 -0.012 0.000 0.300 64 V C -0.332 175.839 176.094 0.128 0.000 1.251 64 V CA -0.822 61.522 62.300 0.073 0.000 0.972 64 V CB 1.411 33.270 31.823 0.059 0.000 1.065 64 V HN 0.759 nan 8.190 nan 0.000 0.431 65 T N 1.336 115.957 114.554 0.112 0.000 2.876 65 T HA 0.911 5.254 4.350 -0.012 0.000 0.289 65 T C -0.749 174.029 174.700 0.129 0.000 1.014 65 T CA -0.532 61.614 62.100 0.076 0.000 0.986 65 T CB 1.800 70.653 68.868 -0.025 0.000 1.021 65 T HN 1.635 nan 8.240 nan 0.000 0.458 66 F N -0.815 119.123 119.950 -0.020 0.000 2.664 66 F HA 0.868 5.388 4.527 -0.012 0.000 0.329 66 F C -0.698 175.089 175.800 -0.023 0.000 1.090 66 F CA -1.198 56.787 58.000 -0.026 0.000 0.978 66 F CB 1.448 40.426 39.000 -0.036 0.000 1.378 66 F HN 0.492 nan 8.300 nan 0.000 0.495 67 T N 2.635 117.266 114.554 0.127 0.000 2.934 67 T HA 0.398 4.741 4.350 -0.012 0.000 0.328 67 T C -0.251 174.541 174.700 0.152 0.000 1.068 67 T CA -0.313 61.807 62.100 0.033 0.000 1.018 67 T CB 0.365 69.235 68.868 0.003 0.000 1.009 67 T HN 0.522 nan 8.240 nan 0.000 0.471 68 I N 5.582 126.282 120.570 0.218 0.000 2.680 68 I HA 0.072 4.235 4.170 -0.012 0.000 0.286 68 I C -1.685 174.475 176.117 0.072 0.000 1.144 68 I CA -1.418 59.988 61.300 0.176 0.000 1.370 68 I CB 0.356 38.469 38.000 0.188 0.000 1.420 68 I HN 0.286 nan 8.210 nan 0.000 0.540 79 G N 1.569 110.362 108.800 -0.012 0.000 2.253 79 G HA2 -0.286 3.667 3.960 -0.012 0.000 0.251 79 G HA3 -0.286 3.667 3.960 -0.012 0.000 0.251 79 G C -0.114 174.781 174.900 -0.009 0.000 0.998 79 G CA 0.811 45.903 45.100 -0.013 0.000 0.621 79 G HN 0.183 nan 8.290 nan 0.000 0.524 80 R N 0.811 121.310 120.500 -0.002 0.000 2.540 80 R HA 0.443 4.776 4.340 -0.012 0.000 0.287 80 R C -0.058 176.222 176.300 -0.033 0.000 0.980 80 R CA -0.806 55.298 56.100 0.006 0.000 0.966 80 R CB 0.581 30.906 30.300 0.041 0.000 1.106 80 R HN 0.269 nan 8.270 nan 0.000 0.480 81 N N 2.461 121.113 118.700 -0.080 0.000 2.518 81 N HA 0.059 4.792 4.740 -0.012 0.000 0.266 81 N C -0.599 174.715 175.510 -0.328 0.000 1.196 81 N CA 0.291 53.191 53.050 -0.250 0.000 0.947 81 N CB 0.933 39.179 38.487 -0.402 0.000 1.098 81 N HN 0.270 nan 8.380 nan 0.000 0.450 82 K N 1.061 121.257 120.400 -0.339 0.000 2.118 82 K HA 0.516 4.829 4.320 -0.012 0.000 0.254 82 K C -0.656 175.692 176.600 -0.420 0.000 0.961 82 K CA -0.412 55.756 56.287 -0.198 0.000 0.876 82 K CB 1.131 33.609 32.500 -0.036 0.000 1.077 82 K HN 0.336 nan 8.250 nan 0.000 0.440 83 F N -0.052 119.935 119.950 0.063 0.000 2.618 83 F HA 0.432 4.952 4.527 -0.012 0.000 0.332 83 F C -0.240 175.584 175.800 0.041 0.000 1.061 83 F CA -1.203 56.795 58.000 -0.003 0.000 0.974 83 F CB 1.658 40.573 39.000 -0.142 0.000 1.310 83 F HN 0.135 nan 8.300 nan 0.000 0.491 84 V N -1.135 118.888 119.914 0.183 0.000 2.376 84 V HA 0.462 4.575 4.120 -0.012 0.000 0.287 84 V C -0.407 175.730 176.094 0.073 0.000 1.015 84 V CA -0.694 61.679 62.300 0.122 0.000 0.834 84 V CB 0.413 32.270 31.823 0.057 0.000 1.001 84 V HN 0.731 nan 8.190 nan 0.000 0.428 85 T N 5.429 120.077 114.554 0.155 0.000 2.754 85 T HA 0.373 4.716 4.350 -0.012 0.000 0.282 85 T C 0.148 174.883 174.700 0.058 0.000 0.923 85 T CA 0.251 62.440 62.100 0.149 0.000 1.164 85 T CB 0.230 69.300 68.868 0.337 0.000 0.873 85 T HN 0.719 nan 8.240 nan 0.000 0.537 86 V N 4.346 124.254 119.914 -0.010 0.000 2.555 86 V HA 0.540 4.653 4.120 -0.012 0.000 0.302 86 V C -0.059 175.998 176.094 -0.062 0.000 1.038 86 V CA -0.933 61.321 62.300 -0.077 0.000 0.887 86 V CB 1.860 33.607 31.823 -0.128 0.000 0.991 86 V HN 0.780 nan 8.190 nan 0.000 0.434 87 Q N 2.224 121.968 119.800 -0.094 0.000 2.372 87 Q HA 0.814 5.147 4.340 -0.012 0.000 0.273 87 Q C -1.208 174.711 176.000 -0.135 0.000 1.078 87 Q CA -0.635 55.126 55.803 -0.070 0.000 0.806 87 Q CB 2.341 31.070 28.738 -0.015 0.000 1.332 87 Q HN 0.997 nan 8.270 nan 0.000 0.435 88 A N 2.206 124.944 122.820 -0.136 0.000 2.398 88 A HA 0.687 5.000 4.320 -0.012 0.000 0.301 88 A C -1.171 176.216 177.584 -0.327 0.000 1.041 88 A CA -0.523 51.338 52.037 -0.293 0.000 0.711 88 A CB 2.077 20.876 19.000 -0.335 0.000 1.240 88 A HN 0.599 nan 8.150 nan 0.000 0.420 89 T N 2.421 116.711 114.554 -0.440 0.000 2.809 89 T HA 0.459 4.802 4.350 -0.012 0.000 0.296 89 T C -0.923 173.497 174.700 -0.467 0.000 1.015 89 T CA 0.139 62.053 62.100 -0.311 0.000 0.954 89 T CB -0.155 68.613 68.868 -0.167 0.000 0.950 89 T HN 0.354 nan 8.240 nan 0.000 0.450 90 F N 3.346 123.137 119.950 -0.266 0.000 2.467 90 F HA 0.472 4.992 4.527 -0.010 0.000 0.349 90 F C 1.588 177.191 175.800 -0.328 0.000 1.182 90 F CA -0.107 57.637 58.000 -0.426 0.000 1.279 90 F CB -0.132 38.287 39.000 -0.969 0.000 1.626 90 F HN 0.925 nan 8.300 nan 0.000 0.596 91 G N 1.528 110.272 108.800 -0.094 0.000 5.306 91 G HA2 -0.388 3.565 3.960 -0.012 0.000 0.318 91 G HA3 -0.388 3.565 3.960 -0.012 0.000 0.318 91 G C 1.104 175.986 174.900 -0.030 0.000 1.413 91 G CA 0.813 45.886 45.100 -0.045 0.000 0.981 91 G HN 0.422 nan 8.290 nan 0.000 0.788 92 T N -0.076 114.477 114.554 -0.003 0.000 3.010 92 T HA 0.327 4.670 4.350 -0.012 0.000 0.252 92 T C 0.872 175.594 174.700 0.037 0.000 0.963 92 T CA 0.980 63.089 62.100 0.014 0.000 0.952 92 T CB 0.455 69.341 68.868 0.030 0.000 1.182 92 T HN 0.575 nan 8.240 nan 0.000 0.495 93 Q N 3.298 123.137 119.800 0.065 0.000 2.381 93 Q HA 0.377 4.710 4.340 -0.012 0.000 0.243 93 Q C -0.693 175.397 176.000 0.149 0.000 1.154 93 Q CA -0.126 55.753 55.803 0.127 0.000 0.899 93 Q CB -0.034 28.858 28.738 0.258 0.000 1.396 93 Q HN 0.258 nan 8.270 nan 0.000 0.485 94 V N 5.117 125.097 119.914 0.109 0.000 2.567 94 V HA 0.694 4.807 4.120 -0.012 0.000 0.289 94 V C -0.879 175.291 176.094 0.127 0.000 1.049 94 V CA -0.455 61.902 62.300 0.096 0.000 0.969 94 V CB 1.579 33.419 31.823 0.029 0.000 0.995 94 V HN 0.567 nan 8.190 nan 0.000 0.471 95 V N 6.652 126.654 119.914 0.148 0.000 2.760 95 V HA 0.663 4.776 4.120 -0.012 0.000 0.309 95 V C -0.466 175.666 176.094 0.063 0.000 1.077 95 V CA -0.550 61.821 62.300 0.118 0.000 0.910 95 V CB 1.734 33.653 31.823 0.161 0.000 1.008 95 V HN 1.060 nan 8.190 nan 0.000 0.424 96 E N 3.349 123.569 120.200 0.034 0.000 2.446 96 E HA 0.911 5.254 4.350 -0.012 0.000 0.276 96 E C -1.136 175.460 176.600 -0.006 0.000 0.969 96 E CA -1.179 55.227 56.400 0.010 0.000 0.800 96 E CB 3.252 32.967 29.700 0.025 0.000 1.341 96 E HN 0.562 nan 8.360 nan 0.000 0.460 97 K N -0.182 120.203 120.400 -0.024 0.000 2.809 97 K HA 0.397 4.710 4.320 -0.012 0.000 0.293 97 K C -2.228 174.319 176.600 -0.088 0.000 1.061 97 K CA -0.622 55.631 56.287 -0.056 0.000 0.837 97 K CB 1.784 34.248 32.500 -0.059 0.000 1.524 97 K HN 0.392 nan 8.250 nan 0.000 0.370 98 V N 1.510 121.332 119.914 -0.154 0.000 2.667 98 V HA 0.764 4.877 4.120 -0.012 0.000 0.308 98 V C -0.853 175.178 176.094 -0.106 0.000 1.048 98 V CA -0.699 61.474 62.300 -0.211 0.000 0.928 98 V CB 1.609 33.120 31.823 -0.520 0.000 1.004 98 V HN 0.528 nan 8.190 nan 0.000 0.444 99 V N 3.847 123.759 119.914 -0.003 0.000 2.888 99 V HA 0.435 4.548 4.120 -0.012 0.000 0.309 99 V C -0.468 175.747 176.094 0.201 0.000 1.114 99 V CA -0.823 61.526 62.300 0.082 0.000 0.940 99 V CB 1.880 33.727 31.823 0.040 0.000 1.021 99 V HN 0.761 nan 8.190 nan 0.000 0.426 100 L N 4.565 125.926 121.223 0.231 0.000 2.490 100 L HA 0.425 4.758 4.340 -0.012 0.000 0.274 100 L C -0.282 176.552 176.870 -0.061 0.000 1.201 100 L CA 0.874 55.750 54.840 0.060 0.000 0.869 100 L CB 0.832 42.919 42.059 0.046 0.000 1.123 100 L HN 0.485 nan 8.230 nan 0.000 0.484 101 V N 4.542 124.347 119.914 -0.182 0.000 2.581 101 V HA 0.491 4.604 4.120 -0.012 0.000 0.303 101 V C 0.041 176.062 176.094 -0.121 0.000 1.041 101 V CA -0.508 61.725 62.300 -0.111 0.000 0.907 101 V CB 1.653 33.427 31.823 -0.081 0.000 0.994 101 V HN 0.894 nan 8.190 nan 0.000 0.442 102 S N 3.511 119.165 115.700 -0.077 0.000 2.451 102 S HA 0.440 4.903 4.470 -0.012 0.000 0.301 102 S C 0.878 175.459 174.600 -0.033 0.000 1.116 102 S CA -0.779 57.388 58.200 -0.056 0.000 1.093 102 S CB 0.930 64.107 63.200 -0.038 0.000 1.017 102 S HN 0.581 nan 8.310 nan 0.000 0.482 103 L N 3.356 124.567 121.223 -0.020 0.000 2.265 103 L HA -0.017 4.316 4.340 -0.012 0.000 0.215 103 L C 0.983 177.872 176.870 0.032 0.000 1.117 103 L CA 1.284 56.124 54.840 0.000 0.000 0.782 103 L CB -1.198 40.861 42.059 -0.000 0.000 0.914 103 L HN 0.734 nan 8.230 nan 0.000 0.441 104 Q N 0.013 119.852 119.800 0.065 0.000 2.271 104 Q HA 0.012 4.345 4.340 -0.012 0.000 0.273 104 Q C 1.057 177.151 176.000 0.158 0.000 1.051 104 Q CA 0.093 55.976 55.803 0.132 0.000 0.901 104 Q CB 0.449 29.311 28.738 0.208 0.000 1.174 104 Q HN 0.200 nan 8.270 nan 0.000 0.385 105 S N 1.011 116.692 115.700 -0.032 0.000 2.540 105 S HA 0.462 4.925 4.470 -0.012 0.000 0.218 105 S C 0.738 175.040 174.600 -0.497 0.000 0.977 105 S CA -0.092 57.987 58.200 -0.203 0.000 0.918 105 S CB 0.610 63.517 63.200 -0.489 0.000 0.806 105 S HN 0.859 nan 8.310 nan 0.000 0.496 106 G N 0.485 108.935 108.800 -0.583 0.000 2.439 106 G HA2 0.325 4.278 3.960 -0.012 0.000 0.186 106 G HA3 0.325 4.278 3.960 -0.012 0.000 0.186 106 G C -2.066 172.620 174.900 -0.357 0.000 1.260 106 G CA -0.846 43.701 45.100 -0.921 0.000 1.020 106 G HN 0.200 nan 8.290 nan 0.000 0.470 107 Y N -0.631 119.749 120.300 0.133 0.000 2.576 107 Y HA 0.877 5.420 4.550 -0.012 0.000 0.346 107 Y C 0.101 175.549 175.900 -0.753 0.000 1.018 107 Y CA -1.177 56.880 58.100 -0.072 0.000 1.050 107 Y CB 2.023 40.536 38.460 0.089 0.000 1.280 107 Y HN 0.515 nan 8.280 nan 0.000 0.474 108 L N 2.077 122.051 121.223 -2.082 0.000 2.445 108 L HA 0.642 4.975 4.340 -0.012 0.000 0.262 108 L C -1.719 174.043 176.870 -1.846 0.000 0.974 108 L CA -0.632 53.101 54.840 -1.845 0.000 0.822 108 L CB 2.349 43.443 42.059 -1.608 0.000 1.339 108 L HN 0.531 nan 8.230 nan 0.000 0.409 109 F N 2.547 122.306 119.950 -0.318 0.000 2.591 109 F HA 0.665 5.185 4.527 -0.012 0.000 0.309 109 F C -0.242 175.632 175.800 0.122 0.000 1.098 109 F CA -0.563 57.400 58.000 -0.062 0.000 0.937 109 F CB 1.978 40.986 39.000 0.013 0.000 1.250 109 F HN 0.089 nan 8.300 nan 0.000 0.447 110 I N 1.855 122.616 120.570 0.319 0.000 2.828 110 I HA 0.511 4.674 4.170 -0.012 0.000 0.302 110 I C -1.269 175.018 176.117 0.282 0.000 1.101 110 I CA -0.828 60.648 61.300 0.292 0.000 1.031 110 I CB 2.542 40.662 38.000 0.199 0.000 1.231 110 I HN 0.597 nan 8.210 nan 0.000 0.427 111 Q N 3.918 123.902 119.800 0.307 0.000 2.275 111 Q HA 0.347 4.680 4.340 -0.012 0.000 0.258 111 Q C -1.612 174.547 176.000 0.265 0.000 0.960 111 Q CA -0.602 55.355 55.803 0.257 0.000 0.801 111 Q CB 2.152 31.047 28.738 0.261 0.000 1.302 111 Q HN 0.803 nan 8.270 nan 0.000 0.433 112 T N 0.451 115.154 114.554 0.249 0.000 2.743 112 T HA 0.087 4.430 4.350 -0.012 0.000 0.293 112 T C 1.062 175.926 174.700 0.274 0.000 0.945 112 T CA -0.258 62.010 62.100 0.279 0.000 1.030 112 T CB 1.153 70.211 68.868 0.317 0.000 0.912 112 T HN 0.711 nan 8.240 nan 0.000 0.483 113 D N 2.948 123.514 120.400 0.277 0.000 2.228 113 D HA -0.157 4.476 4.640 -0.012 0.000 0.203 113 D C 0.280 176.676 176.300 0.160 0.000 0.988 113 D CA 1.166 55.296 54.000 0.216 0.000 0.864 113 D CB 0.275 41.187 40.800 0.187 0.000 0.928 113 D HN 0.611 nan 8.370 nan 0.000 0.469 114 K N -1.218 119.247 120.400 0.108 0.000 2.400 114 K HA 0.279 4.592 4.320 -0.012 0.000 0.246 114 K C 0.858 177.320 176.600 -0.229 0.000 0.995 114 K CA -0.231 55.889 56.287 -0.278 0.000 0.840 114 K CB 1.877 33.906 32.500 -0.785 0.000 1.293 114 K HN -0.067 nan 8.250 nan 0.000 0.445 115 T N -2.130 112.317 114.554 -0.179 0.000 3.037 115 T HA 0.254 4.597 4.350 -0.012 0.000 0.252 115 T C 0.792 175.456 174.700 -0.061 0.000 1.073 115 T CA 0.081 62.187 62.100 0.011 0.000 1.091 115 T CB 0.133 69.091 68.868 0.151 0.000 0.935 115 T HN 0.511 nan 8.240 nan 0.000 0.488 116 I N 0.365 120.755 120.570 -0.300 0.000 2.644 116 I HA 0.526 4.689 4.170 -0.012 0.000 0.291 116 I C -2.021 173.976 176.117 -0.200 0.000 1.180 116 I CA -1.605 59.578 61.300 -0.195 0.000 1.040 116 I CB 2.108 39.889 38.000 -0.365 0.000 1.255 116 I HN 0.030 nan 8.210 nan 0.000 0.422 117 Y N 4.023 124.538 120.300 0.358 0.000 2.376 117 Y HA 0.384 4.927 4.550 -0.012 0.000 0.340 117 Y C 0.411 176.512 175.900 0.334 0.000 0.965 117 Y CA -0.758 57.549 58.100 0.345 0.000 1.078 117 Y CB 2.165 40.736 38.460 0.185 0.000 1.193 117 Y HN 0.499 nan 8.280 nan 0.000 0.452 118 T N 1.513 116.227 114.554 0.267 0.000 2.834 118 T HA 0.239 4.582 4.350 -0.012 0.000 0.298 118 T C -2.741 171.980 174.700 0.034 0.000 0.966 118 T CA -2.057 60.038 62.100 -0.008 0.000 1.141 118 T CB 0.716 69.391 68.868 -0.321 0.000 0.905 118 T HN 0.239 nan 8.240 nan 0.000 0.535 119 P HA 0.251 nan 4.420 nan 0.000 0.256 119 P C 1.112 178.378 177.300 -0.055 0.000 1.189 119 P CA 0.887 63.987 63.100 0.001 0.000 0.808 119 P CB -0.003 31.723 31.700 0.043 0.000 0.793 120 G N 2.089 110.825 108.800 -0.107 0.000 3.134 120 G HA2 -0.162 3.791 3.960 -0.012 0.000 0.195 120 G HA3 -0.162 3.791 3.960 -0.012 0.000 0.195 120 G C 0.420 175.245 174.900 -0.125 0.000 1.054 120 G CA 0.172 45.203 45.100 -0.115 0.000 0.828 120 G HN 0.634 nan 8.290 nan 0.000 0.462 121 S N 0.847 116.491 115.700 -0.094 0.000 2.606 121 S HA 0.597 5.060 4.470 -0.012 0.000 0.257 121 S C 0.385 174.897 174.600 -0.147 0.000 1.327 121 S CA 0.943 59.101 58.200 -0.069 0.000 0.984 121 S CB 1.067 64.283 63.200 0.027 0.000 0.941 121 S HN 0.979 nan 8.310 nan 0.000 0.576 122 T N 0.106 114.585 114.554 -0.126 0.000 2.943 122 T HA 0.607 4.950 4.350 -0.012 0.000 0.284 122 T C -0.415 174.111 174.700 -0.291 0.000 1.015 122 T CA -0.847 61.121 62.100 -0.220 0.000 1.042 122 T CB 1.204 69.987 68.868 -0.142 0.000 1.055 122 T HN 0.556 nan 8.240 nan 0.000 0.500 123 V N 2.229 121.868 119.914 -0.459 0.000 2.459 123 V HA 0.420 4.533 4.120 -0.012 0.000 0.295 123 V C -0.286 175.715 176.094 -0.154 0.000 1.029 123 V CA -0.809 61.116 62.300 -0.624 0.000 0.874 123 V CB 1.356 32.509 31.823 -1.117 0.000 0.985 123 V HN 0.743 nan 8.190 nan 0.000 0.438 124 L N 6.201 127.421 121.223 -0.004 0.000 2.506 124 L HA 0.443 4.776 4.340 -0.012 0.000 0.247 124 L C -0.215 176.723 176.870 0.113 0.000 1.141 124 L CA -0.465 54.389 54.840 0.024 0.000 0.973 124 L CB 0.053 42.130 42.059 0.030 0.000 1.319 124 L HN 0.746 nan 8.230 nan 0.000 0.455 125 Y N 0.367 120.640 120.300 -0.046 0.000 2.281 125 Y HA 0.712 5.255 4.550 -0.012 0.000 0.337 125 Y C 0.144 176.030 175.900 -0.023 0.000 1.304 125 Y CA -1.125 56.973 58.100 -0.003 0.000 1.465 125 Y CB 0.706 39.162 38.460 -0.008 0.000 1.350 125 Y HN 0.238 nan 8.280 nan 0.000 0.575 126 R N 1.355 121.916 120.500 0.101 0.000 2.536 126 R HA 0.462 4.795 4.340 -0.012 0.000 0.269 126 R C -2.125 174.012 176.300 -0.270 0.000 1.113 126 R CA -0.771 55.232 56.100 -0.162 0.000 0.948 126 R CB 2.029 32.269 30.300 -0.100 0.000 1.237 126 R HN 0.673 nan 8.270 nan 0.000 0.441 127 I N 2.550 122.773 120.570 -0.579 0.000 2.693 127 I HA 0.537 4.700 4.170 -0.012 0.000 0.303 127 I C -0.865 174.804 176.117 -0.747 0.000 1.025 127 I CA -0.501 60.550 61.300 -0.415 0.000 1.086 127 I CB 1.414 39.327 38.000 -0.144 0.000 1.268 127 I HN 0.397 nan 8.210 nan 0.000 0.440 128 F N 1.823 121.803 119.950 0.050 0.000 2.612 128 F HA 0.429 4.949 4.527 -0.012 0.000 0.332 128 F C 0.289 176.169 175.800 0.134 0.000 1.167 128 F CA -0.944 57.089 58.000 0.055 0.000 0.970 128 F CB 1.700 40.704 39.000 0.006 0.000 1.234 128 F HN 0.393 nan 8.300 nan 0.000 0.453 129 T N 0.709 115.359 114.554 0.160 0.000 2.910 129 T HA 0.800 5.143 4.350 -0.012 0.000 0.293 129 T C -0.250 174.585 174.700 0.225 0.000 1.015 129 T CA -0.442 61.742 62.100 0.139 0.000 1.094 129 T CB 1.518 70.430 68.868 0.074 0.000 0.968 129 T HN 0.720 nan 8.240 nan 0.000 0.521 130 V N -0.236 119.847 119.914 0.282 0.000 3.282 130 V HA 0.638 4.751 4.120 -0.012 0.000 0.295 130 V C -0.879 175.279 176.094 0.105 0.000 1.451 130 V CA -1.356 61.064 62.300 0.200 0.000 1.062 130 V CB 1.438 33.384 31.823 0.205 0.000 1.128 130 V HN 1.196 nan 8.190 nan 0.000 0.456 131 N N -0.738 117.954 118.700 -0.013 0.000 2.776 131 N HA 0.359 5.092 4.740 -0.012 0.000 0.319 131 N C 0.195 175.504 175.510 -0.336 0.000 1.316 131 N CA -0.245 52.686 53.050 -0.198 0.000 0.890 131 N CB 0.231 38.669 38.487 -0.082 0.000 1.165 131 N HN 0.850 nan 8.380 nan 0.000 0.596 132 H N -1.296 117.642 119.070 -0.220 0.000 2.787 132 H HA 0.266 4.815 4.556 -0.012 0.000 0.302 132 H C -0.094 175.243 175.328 0.015 0.000 1.098 132 H CA 0.403 56.329 56.048 -0.204 0.000 1.192 132 H CB -0.084 29.586 29.762 -0.153 0.000 1.316 132 H HN 0.494 nan 8.280 nan 0.000 0.590 133 K N -0.561 119.909 120.400 0.117 0.000 2.600 133 K HA 0.192 4.505 4.320 -0.012 0.000 0.210 133 K C -0.003 176.670 176.600 0.122 0.000 1.650 133 K CA -0.015 56.347 56.287 0.124 0.000 1.024 133 K CB 1.478 34.020 32.500 0.070 0.000 1.370 133 K HN 0.051 nan 8.250 nan 0.000 0.619 134 L N 1.173 122.465 121.223 0.115 0.000 4.696 134 L HA -0.173 4.160 4.340 -0.012 0.000 0.398 134 L C -0.424 176.465 176.870 0.032 0.000 0.971 134 L CA 0.243 55.122 54.840 0.066 0.000 1.427 134 L CB -1.496 40.593 42.059 0.049 0.000 1.965 134 L HN 0.145 nan 8.230 nan 0.000 0.593 135 L N 0.975 122.222 121.223 0.040 0.000 2.365 135 L HA 0.589 4.922 4.340 -0.012 0.000 0.267 135 L C -1.689 175.202 176.870 0.035 0.000 1.033 135 L CA -1.614 53.244 54.840 0.030 0.000 0.802 135 L CB 1.447 43.521 42.059 0.026 0.000 1.267 135 L HN -0.220 nan 8.230 nan 0.000 0.457 136 P HA 0.186 nan 4.420 nan 0.000 0.274 136 P C -1.001 176.322 177.300 0.038 0.000 1.231 136 P CA -0.057 63.067 63.100 0.040 0.000 0.790 136 P CB 2.079 33.796 31.700 0.028 0.000 0.951 137 V N 0.851 120.795 119.914 0.050 0.000 3.178 137 V HA 0.719 4.832 4.120 -0.012 0.000 0.302 137 V C -0.593 175.531 176.094 0.050 0.000 1.262 137 V CA -0.594 61.733 62.300 0.045 0.000 1.030 137 V CB 2.548 34.402 31.823 0.052 0.000 1.074 137 V HN 0.737 nan 8.190 nan 0.000 0.438 138 G N 4.177 113.000 108.800 0.037 0.000 3.039 138 G HA2 0.645 4.598 3.960 -0.012 0.000 0.329 138 G HA3 0.645 4.598 3.960 -0.012 0.000 0.329 138 G C -0.446 174.479 174.900 0.042 0.000 1.361 138 G CA -0.442 44.678 45.100 0.032 0.000 1.088 138 G HN 0.524 nan 8.290 nan 0.000 0.501 139 R N 0.694 121.240 120.500 0.078 0.000 3.322 139 R HA 0.716 5.049 4.340 -0.012 0.000 0.189 139 R C -0.332 176.010 176.300 0.070 0.000 1.510 139 R CA -0.434 55.720 56.100 0.090 0.000 0.827 139 R CB 0.141 30.541 30.300 0.168 0.000 1.856 139 R HN 0.393 nan 8.270 nan 0.000 0.497 140 T N 0.386 114.997 114.554 0.095 0.000 2.883 140 T HA 0.654 4.997 4.350 -0.012 0.000 0.301 140 T C -0.883 173.812 174.700 -0.009 0.000 1.158 140 T CA -0.634 61.480 62.100 0.024 0.000 1.007 140 T CB 2.219 71.096 68.868 0.015 0.000 1.186 140 T HN 0.251 nan 8.240 nan 0.000 0.499 141 V N 1.904 121.754 119.914 -0.107 0.000 3.178 141 V HA 0.653 4.766 4.120 -0.012 0.000 0.302 141 V C -1.452 174.473 176.094 -0.281 0.000 1.262 141 V CA -1.150 61.011 62.300 -0.232 0.000 1.030 141 V CB 2.298 33.966 31.823 -0.258 0.000 1.074 141 V HN 0.842 nan 8.190 nan 0.000 0.438 142 M N 2.531 121.849 119.600 -0.470 0.000 2.321 142 M HA 0.749 5.222 4.480 -0.012 0.000 0.315 142 M C -1.103 175.022 176.300 -0.292 0.000 1.052 142 M CA -0.935 54.112 55.300 -0.421 0.000 0.936 142 M CB 1.319 33.517 32.600 -0.669 0.000 1.639 142 M HN 0.314 nan 8.290 nan 0.000 0.433 143 V N 3.808 123.644 119.914 -0.130 0.000 2.419 143 V HA 0.393 4.506 4.120 -0.012 0.000 0.287 143 V C -0.025 176.058 176.094 -0.018 0.000 1.017 143 V CA -0.655 61.621 62.300 -0.040 0.000 0.844 143 V CB 1.573 33.407 31.823 0.017 0.000 1.011 143 V HN 0.888 nan 8.190 nan 0.000 0.429 144 N N 4.110 122.805 118.700 -0.009 0.000 2.495 144 N HA 0.693 5.426 4.740 -0.012 0.000 0.294 144 N C -0.943 174.495 175.510 -0.119 0.000 1.276 144 N CA -0.739 52.282 53.050 -0.048 0.000 0.973 144 N CB 1.633 40.118 38.487 -0.003 0.000 1.143 144 N HN 0.417 nan 8.380 nan 0.000 0.589 145 I N 0.986 121.454 120.570 -0.171 0.000 2.598 145 I HA 0.113 4.276 4.170 -0.012 0.000 0.277 145 I C -1.182 174.923 176.117 -0.020 0.000 1.179 145 I CA -0.228 60.949 61.300 -0.206 0.000 1.081 145 I CB 1.656 39.267 38.000 -0.648 0.000 1.272 145 I HN 0.364 nan 8.210 nan 0.000 0.471 146 E N 4.553 124.811 120.200 0.097 0.000 2.266 146 E HA 0.260 4.603 4.350 -0.012 0.000 0.277 146 E C -0.440 176.234 176.600 0.124 0.000 1.018 146 E CA -0.775 55.678 56.400 0.089 0.000 0.840 146 E CB 1.382 31.085 29.700 0.005 0.000 1.082 146 E HN 0.497 nan 8.360 nan 0.000 0.395 147 N N 2.424 120.962 118.700 -0.269 0.000 2.327 147 N HA 0.087 4.819 4.740 -0.012 0.000 0.257 147 N C -2.236 172.855 175.510 -0.698 0.000 1.281 147 N CA -1.743 50.609 53.050 -1.163 0.000 0.942 147 N CB -0.501 37.089 38.487 -1.495 0.000 1.199 147 N HN 0.091 nan 8.380 nan 0.000 0.532 148 P HA 0.009 nan 4.420 nan 0.000 0.247 148 P C 0.100 177.240 177.300 -0.268 0.000 1.225 148 P CA 0.841 63.694 63.100 -0.412 0.000 0.768 148 P CB -0.117 31.364 31.700 -0.365 0.000 1.020 149 E N -1.844 118.191 120.200 -0.275 0.000 2.490 149 E HA 0.273 4.616 4.350 -0.012 0.000 0.209 149 E C 0.864 177.384 176.600 -0.133 0.000 0.971 149 E CA 0.347 56.642 56.400 -0.176 0.000 0.988 149 E CB -0.172 29.431 29.700 -0.162 0.000 1.029 149 E HN 0.044 nan 8.360 nan 0.000 0.496 150 G N 1.895 110.608 108.800 -0.144 0.000 2.215 150 G HA2 -0.103 3.850 3.960 -0.012 0.000 0.198 150 G HA3 -0.103 3.850 3.960 -0.012 0.000 0.198 150 G C -0.355 174.502 174.900 -0.071 0.000 1.047 150 G CA -0.214 44.831 45.100 -0.093 0.000 0.747 150 G HN 0.174 nan 8.290 nan 0.000 0.495 151 I N 0.283 120.806 120.570 -0.079 0.000 2.439 151 I HA 0.316 4.479 4.170 -0.012 0.000 0.283 151 I C -2.394 173.716 176.117 -0.012 0.000 1.023 151 I CA -3.045 58.230 61.300 -0.042 0.000 1.100 151 I CB 1.602 39.577 38.000 -0.041 0.000 1.238 151 I HN -0.177 nan 8.210 nan 0.000 0.445 152 P HA -0.008 nan 4.420 nan 0.000 0.258 152 P C 1.143 178.452 177.300 0.015 0.000 1.187 152 P CA 0.284 63.383 63.100 -0.001 0.000 0.767 152 P CB 0.638 32.337 31.700 -0.002 0.000 0.770 153 V N 1.449 121.372 119.914 0.015 0.000 3.263 153 V HA 0.272 4.385 4.120 -0.012 0.000 0.248 153 V C 0.549 176.637 176.094 -0.010 0.000 1.145 153 V CA 0.905 63.249 62.300 0.073 0.000 1.107 153 V CB -0.312 31.677 31.823 0.278 0.000 0.797 153 V HN 0.410 nan 8.190 nan 0.000 0.467 154 K N 1.061 121.350 120.400 -0.184 0.000 2.572 154 K HA 0.436 4.749 4.320 -0.012 0.000 0.263 154 K C -1.901 174.577 176.600 -0.203 0.000 0.932 154 K CA -0.465 55.706 56.287 -0.193 0.000 0.838 154 K CB 2.205 34.523 32.500 -0.304 0.000 1.366 154 K HN 0.489 nan 8.250 nan 0.000 0.425 155 Q N 2.336 122.074 119.800 -0.103 0.000 2.501 155 Q HA 0.557 4.890 4.340 -0.012 0.000 0.288 155 Q C -1.252 174.718 176.000 -0.050 0.000 1.051 155 Q CA -0.916 54.844 55.803 -0.072 0.000 0.788 155 Q CB 2.508 31.224 28.738 -0.037 0.000 1.469 155 Q HN 0.594 nan 8.270 nan 0.000 0.416 156 D N -0.164 120.208 120.400 -0.047 0.000 2.610 156 D HA 0.426 5.059 4.640 -0.012 0.000 0.271 156 D C -0.908 175.353 176.300 -0.066 0.000 1.174 156 D CA -0.474 53.496 54.000 -0.050 0.000 0.949 156 D CB 1.952 42.719 40.800 -0.055 0.000 1.430 156 D HN 0.448 nan 8.370 nan 0.000 0.467 157 S N 0.559 116.219 115.700 -0.067 0.000 2.646 157 S HA 0.232 4.695 4.470 -0.012 0.000 0.217 157 S C -0.818 173.739 174.600 -0.071 0.000 0.836 157 S CA -0.431 57.724 58.200 -0.076 0.000 1.094 157 S CB -0.288 62.880 63.200 -0.054 0.000 1.557 157 S HN 0.301 nan 8.310 nan 0.000 0.449 158 L N 1.702 122.876 121.223 -0.082 0.000 2.479 158 L HA 0.760 5.093 4.340 -0.012 0.000 0.249 158 L C 0.183 177.007 176.870 -0.077 0.000 1.178 158 L CA 0.356 55.150 54.840 -0.076 0.000 0.811 158 L CB 1.530 43.537 42.059 -0.087 0.000 1.187 158 L HN 0.304 nan 8.230 nan 0.000 0.480 159 S N -0.977 114.685 115.700 -0.063 0.000 2.538 159 S HA 0.432 4.895 4.470 -0.012 0.000 0.288 159 S C -0.146 174.424 174.600 -0.050 0.000 1.108 159 S CA -0.173 57.998 58.200 -0.049 0.000 0.971 159 S CB 1.124 64.307 63.200 -0.029 0.000 1.041 159 S HN 0.719 nan 8.310 nan 0.000 0.483 160 S N 3.238 118.912 115.700 -0.044 0.000 2.815 160 S HA 0.243 4.706 4.470 -0.012 0.000 0.254 160 S C 0.013 174.601 174.600 -0.020 0.000 1.197 160 S CA -0.389 57.785 58.200 -0.042 0.000 1.216 160 S CB -0.243 62.932 63.200 -0.042 0.000 0.871 160 S HN 0.636 nan 8.310 nan 0.000 0.473 161 Q N 2.161 121.949 119.800 -0.019 0.000 2.267 161 Q HA 0.368 4.701 4.340 -0.012 0.000 0.255 161 Q C 0.093 176.084 176.000 -0.015 0.000 0.923 161 Q CA 0.307 56.103 55.803 -0.011 0.000 0.925 161 Q CB 0.092 28.825 28.738 -0.008 0.000 1.195 161 Q HN 0.600 nan 8.270 nan 0.000 0.417 162 N N 2.773 121.467 118.700 -0.011 0.000 2.716 162 N HA -0.297 4.436 4.740 -0.012 0.000 0.250 162 N C -0.126 175.373 175.510 -0.018 0.000 1.033 162 N CA 0.581 53.624 53.050 -0.013 0.000 0.727 162 N CB -0.195 38.284 38.487 -0.013 0.000 0.950 162 N HN 0.617 nan 8.380 nan 0.000 0.541 163 Q N 0.091 119.879 119.800 -0.020 0.000 2.280 163 Q HA 0.339 4.672 4.340 -0.012 0.000 0.244 163 Q C 0.292 176.281 176.000 -0.019 0.000 0.847 163 Q CA -0.078 55.708 55.803 -0.028 0.000 0.945 163 Q CB 0.661 29.373 28.738 -0.044 0.000 1.115 163 Q HN 0.383 nan 8.270 nan 0.000 0.513 164 L N -0.841 120.377 121.223 -0.008 0.000 4.021 164 L HA -0.166 4.167 4.340 -0.012 0.000 0.400 164 L C 0.625 177.507 176.870 0.020 0.000 1.180 164 L CA 1.260 56.102 54.840 0.004 0.000 0.904 164 L CB -1.333 40.727 42.059 0.001 0.000 2.111 164 L HN 0.392 nan 8.230 nan 0.000 0.722 165 G N -2.501 106.310 108.800 0.017 0.000 2.284 165 G HA2 -0.272 3.681 3.960 -0.012 0.000 0.247 165 G HA3 -0.272 3.681 3.960 -0.012 0.000 0.247 165 G C 0.353 175.265 174.900 0.020 0.000 1.012 165 G CA 0.179 45.304 45.100 0.041 0.000 0.618 165 G HN 0.883 nan 8.290 nan 0.000 0.521 166 V N 1.883 121.791 119.914 -0.010 0.000 2.567 166 V HA 0.725 4.838 4.120 -0.012 0.000 0.289 166 V C 0.507 176.465 176.094 -0.226 0.000 1.049 166 V CA -0.329 61.898 62.300 -0.122 0.000 0.969 166 V CB 1.635 33.459 31.823 0.001 0.000 0.995 166 V HN 0.360 nan 8.190 nan 0.000 0.471 167 L N 5.647 126.625 121.223 -0.407 0.000 2.438 167 L HA 0.507 4.840 4.340 -0.012 0.000 0.270 167 L C -2.705 173.972 176.870 -0.321 0.000 0.972 167 L CA -1.684 52.969 54.840 -0.311 0.000 0.831 167 L CB 2.581 44.471 42.059 -0.281 0.000 1.273 167 L HN 0.428 nan 8.230 nan 0.000 0.405 168 P HA 0.545 nan 4.420 nan 0.000 0.277 168 P C -1.068 176.069 177.300 -0.272 0.000 1.240 168 P CA -0.214 62.759 63.100 -0.213 0.000 0.798 168 P CB 0.995 32.607 31.700 -0.147 0.000 0.979 169 L N 0.512 121.547 121.223 -0.314 0.000 2.622 169 L HA 0.625 4.958 4.340 -0.012 0.000 0.258 169 L C -1.010 175.647 176.870 -0.356 0.000 0.996 169 L CA -0.687 53.883 54.840 -0.449 0.000 0.858 169 L CB 2.419 43.924 42.059 -0.925 0.000 1.449 169 L HN 0.395 nan 8.230 nan 0.000 0.411 170 S N -0.394 115.133 115.700 -0.288 0.000 2.616 170 S HA 0.474 4.937 4.470 -0.012 0.000 0.276 170 S C -1.966 172.658 174.600 0.040 0.000 1.159 170 S CA -0.677 57.447 58.200 -0.127 0.000 1.000 170 S CB 1.133 64.274 63.200 -0.097 0.000 1.117 170 S HN 0.613 nan 8.310 nan 0.000 0.464 171 W N 2.781 124.015 121.300 -0.111 0.000 2.739 171 W HA 0.652 5.305 4.660 -0.012 0.000 0.331 171 W C -1.680 174.741 176.519 -0.164 0.000 1.049 171 W CA -0.553 56.739 57.345 -0.088 0.000 1.234 171 W CB 1.303 30.761 29.460 -0.003 0.000 1.404 171 W HN 0.640 nan 8.180 nan 0.000 0.477 172 D N 5.139 125.121 120.400 -0.697 0.000 2.264 172 D HA 0.278 4.911 4.640 -0.012 0.000 0.250 172 D C -0.033 175.529 176.300 -1.229 0.000 1.113 172 D CA 0.185 53.745 54.000 -0.733 0.000 0.871 172 D CB 1.150 41.696 40.800 -0.425 0.000 1.167 172 D HN 0.214 nan 8.370 nan 0.000 0.447 173 I N 4.215 124.236 120.570 -0.915 0.000 2.337 173 I HA 0.188 4.351 4.170 -0.012 0.000 0.291 173 I C -1.980 173.872 176.117 -0.442 0.000 1.046 173 I CA -1.878 58.920 61.300 -0.837 0.000 1.324 173 I CB 0.771 38.444 38.000 -0.545 0.000 1.409 173 I HN 0.070 nan 8.210 nan 0.000 0.494 174 P HA 0.026 nan 4.420 nan 0.000 0.269 174 P C 0.645 177.906 177.300 -0.064 0.000 1.215 174 P CA -0.215 62.802 63.100 -0.139 0.000 0.780 174 P CB 0.750 32.429 31.700 -0.034 0.000 0.898 175 E N 0.880 121.054 120.200 -0.043 0.000 2.070 175 E HA -0.128 4.215 4.350 -0.012 0.000 0.197 175 E C 0.502 177.113 176.600 0.019 0.000 1.004 175 E CA 1.323 57.712 56.400 -0.017 0.000 0.805 175 E CB -0.236 29.454 29.700 -0.017 0.000 0.744 175 E HN 0.438 nan 8.360 nan 0.000 0.451 176 L N 1.092 122.335 121.223 0.033 0.000 2.259 176 L HA 0.338 4.671 4.340 -0.012 0.000 0.288 176 L C -0.231 176.704 176.870 0.108 0.000 1.051 176 L CA -0.461 54.416 54.840 0.061 0.000 0.824 176 L CB 1.451 43.540 42.059 0.049 0.000 1.206 176 L HN -0.216 nan 8.230 nan 0.000 0.429 177 V N 2.882 122.889 119.914 0.155 0.000 3.023 177 V HA 0.291 4.404 4.120 -0.012 0.000 0.294 177 V C -0.711 175.541 176.094 0.263 0.000 1.324 177 V CA -0.795 61.665 62.300 0.267 0.000 0.979 177 V CB 2.680 34.773 31.823 0.450 0.000 1.093 177 V HN 0.710 nan 8.190 nan 0.000 0.434 178 N N 3.385 122.184 118.700 0.165 0.000 2.353 178 N HA 0.223 4.956 4.740 -0.012 0.000 0.248 178 N C -0.315 175.254 175.510 0.098 0.000 1.240 178 N CA 0.440 53.514 53.050 0.039 0.000 0.862 178 N CB 0.463 38.878 38.487 -0.121 0.000 1.086 178 N HN 0.633 nan 8.380 nan 0.000 0.453 179 M N 0.808 120.454 119.600 0.077 0.000 2.409 179 M HA 0.542 5.015 4.480 -0.012 0.000 0.329 179 M C 0.925 177.232 176.300 0.010 0.000 1.180 179 M CA 0.254 55.623 55.300 0.114 0.000 1.053 179 M CB 1.622 34.292 32.600 0.117 0.000 1.586 179 M HN 0.738 nan 8.290 nan 0.000 0.461 180 G N 0.849 109.670 108.800 0.035 0.000 2.233 180 G HA2 -0.006 3.947 3.960 -0.012 0.000 0.162 180 G HA3 -0.006 3.947 3.960 -0.012 0.000 0.162 180 G C -1.638 173.247 174.900 -0.026 0.000 1.327 180 G CA -0.851 44.232 45.100 -0.027 0.000 1.187 180 G HN 0.512 nan 8.290 nan 0.000 0.479 181 Q N 0.549 120.290 119.800 -0.098 0.000 2.506 181 Q HA 0.373 4.706 4.340 -0.012 0.000 0.242 181 Q C -0.762 175.144 176.000 -0.156 0.000 1.060 181 Q CA -0.379 55.373 55.803 -0.084 0.000 0.826 181 Q CB 1.128 29.832 28.738 -0.056 0.000 1.169 181 Q HN 0.451 nan 8.270 nan 0.000 0.521 182 W N 2.098 123.194 121.300 -0.339 0.000 2.042 182 W HA 0.091 4.744 4.660 -0.012 0.000 0.358 182 W C 0.886 177.218 176.519 -0.311 0.000 1.325 182 W CA 0.397 57.497 57.345 -0.409 0.000 1.311 182 W CB 0.492 29.427 29.460 -0.876 0.000 1.210 182 W HN 0.253 nan 8.180 nan 0.000 0.620 183 K N 2.067 122.523 120.400 0.092 0.000 2.656 183 K HA 0.342 4.655 4.320 -0.012 0.000 0.253 183 K C -1.401 175.263 176.600 0.107 0.000 1.002 183 K CA -0.477 55.856 56.287 0.078 0.000 0.880 183 K CB 0.533 33.048 32.500 0.025 0.000 1.232 183 K HN 0.442 nan 8.250 nan 0.000 0.456 184 I N 3.891 124.527 120.570 0.109 0.000 2.440 184 I HA 0.458 4.621 4.170 -0.012 0.000 0.294 184 I C 0.184 176.317 176.117 0.027 0.000 0.995 184 I CA -0.712 60.590 61.300 0.003 0.000 1.306 184 I CB 1.210 39.103 38.000 -0.178 0.000 1.407 184 I HN 0.468 nan 8.210 nan 0.000 0.501 185 R N 4.046 124.563 120.500 0.027 0.000 2.774 185 R HA 0.924 5.257 4.340 -0.012 0.000 0.272 185 R C -1.372 174.995 176.300 0.111 0.000 1.000 185 R CA -1.048 55.106 56.100 0.090 0.000 0.906 185 R CB 2.289 32.645 30.300 0.092 0.000 1.227 185 R HN 0.748 nan 8.270 nan 0.000 0.468 186 A N 0.993 123.923 122.820 0.184 0.000 2.602 186 A HA 0.810 5.123 4.320 -0.012 0.000 0.290 186 A C -2.031 175.742 177.584 0.316 0.000 1.114 186 A CA -0.819 51.296 52.037 0.130 0.000 0.683 186 A CB 1.759 20.752 19.000 -0.011 0.000 1.281 186 A HN 0.839 nan 8.150 nan 0.000 0.416 187 Y N -2.757 117.568 120.300 0.042 0.000 2.527 187 Y HA 0.560 5.103 4.550 -0.012 0.000 0.328 187 Y C -1.559 174.356 175.900 0.025 0.000 1.216 187 Y CA -1.430 56.730 58.100 0.100 0.000 1.152 187 Y CB -0.184 38.346 38.460 0.118 0.000 1.342 187 Y HN 0.688 nan 8.280 nan 0.000 0.465 188 Y N 3.370 123.759 120.300 0.149 0.000 2.717 188 Y HA -0.010 4.533 4.550 -0.012 0.000 0.330 188 Y C 1.895 177.855 175.900 0.099 0.000 1.217 188 Y CA 1.049 59.179 58.100 0.050 0.000 1.506 188 Y CB 0.855 39.368 38.460 0.088 0.000 1.268 188 Y HN 0.929 nan 8.280 nan 0.000 0.561 189 E N 2.438 122.710 120.200 0.121 0.000 2.160 189 E HA -0.299 4.044 4.350 -0.012 0.000 0.195 189 E C 1.097 177.820 176.600 0.205 0.000 0.991 189 E CA 1.598 58.081 56.400 0.139 0.000 0.810 189 E CB 0.137 29.867 29.700 0.050 0.000 0.742 189 E HN 0.785 nan 8.360 nan 0.000 0.466 190 N N 0.836 119.643 118.700 0.179 0.000 2.036 190 N HA -0.133 4.600 4.740 -0.012 0.000 0.195 190 N C 0.677 176.273 175.510 0.142 0.000 1.037 190 N CA 1.561 54.684 53.050 0.123 0.000 0.855 190 N CB -0.355 38.169 38.487 0.061 0.000 1.033 190 N HN 0.097 nan 8.380 nan 0.000 0.423 191 S N 0.602 116.429 115.700 0.212 0.000 2.528 191 S HA 0.360 4.823 4.470 -0.012 0.000 0.303 191 S C -2.213 172.533 174.600 0.242 0.000 1.123 191 S CA -1.338 56.974 58.200 0.186 0.000 1.138 191 S CB 2.229 65.527 63.200 0.164 0.000 0.984 191 S HN 0.093 nan 8.310 nan 0.000 0.474 192 P HA -0.043 nan 4.420 nan 0.000 0.245 192 P C 0.808 177.895 177.300 -0.356 0.000 1.212 192 P CA 0.470 63.457 63.100 -0.189 0.000 0.774 192 P CB 0.176 31.829 31.700 -0.078 0.000 0.999 193 Q N -0.996 118.714 119.800 -0.149 0.000 2.392 193 Q HA 0.045 4.378 4.340 -0.012 0.000 0.219 193 Q C 1.036 176.964 176.000 -0.121 0.000 0.895 193 Q CA 0.302 56.020 55.803 -0.141 0.000 0.929 193 Q CB -0.158 28.531 28.738 -0.082 0.000 1.077 193 Q HN 0.245 nan 8.270 nan 0.000 0.532 194 Q N 2.079 121.846 119.800 -0.055 0.000 2.441 194 Q HA 0.381 4.714 4.340 -0.012 0.000 0.234 194 Q C -1.417 174.567 176.000 -0.026 0.000 1.078 194 Q CA -0.148 55.618 55.803 -0.062 0.000 0.907 194 Q CB 0.868 29.632 28.738 0.042 0.000 1.269 194 Q HN 0.037 nan 8.270 nan 0.000 0.502 195 V N 4.606 124.432 119.914 -0.147 0.000 2.769 195 V HA 0.543 4.656 4.120 -0.012 0.000 0.312 195 V C -0.585 175.394 176.094 -0.192 0.000 1.061 195 V CA -0.709 61.589 62.300 -0.003 0.000 0.931 195 V CB 1.644 33.466 31.823 -0.002 0.000 1.010 195 V HN 0.587 nan 8.190 nan 0.000 0.433 196 F N 0.809 120.777 119.950 0.029 0.000 2.458 196 F HA 0.646 5.166 4.527 -0.012 0.000 0.330 196 F C 0.624 176.429 175.800 0.008 0.000 1.082 196 F CA -0.456 57.538 58.000 -0.010 0.000 0.995 196 F CB 1.974 40.930 39.000 -0.073 0.000 1.170 196 F HN 0.329 nan 8.300 nan 0.000 0.478 197 S N 0.954 116.756 115.700 0.169 0.000 2.640 197 S HA 0.615 5.078 4.470 -0.012 0.000 0.320 197 S C -0.591 174.081 174.600 0.121 0.000 1.097 197 S CA -0.647 57.618 58.200 0.109 0.000 1.092 197 S CB 1.420 64.653 63.200 0.055 0.000 0.988 197 S HN 0.563 nan 8.310 nan 0.000 0.470 198 T N 3.181 117.807 114.554 0.120 0.000 2.876 198 T HA 0.508 4.851 4.350 -0.012 0.000 0.289 198 T C -0.801 173.991 174.700 0.154 0.000 1.014 198 T CA -0.710 61.471 62.100 0.135 0.000 0.986 198 T CB 1.617 70.575 68.868 0.149 0.000 1.021 198 T HN 0.547 nan 8.240 nan 0.000 0.458 199 E N 1.369 121.676 120.200 0.178 0.000 2.312 199 E HA 0.663 5.006 4.350 -0.012 0.000 0.267 199 E C -1.400 175.392 176.600 0.319 0.000 0.894 199 E CA -0.958 55.560 56.400 0.197 0.000 0.773 199 E CB 2.265 32.023 29.700 0.095 0.000 1.241 199 E HN 0.603 nan 8.360 nan 0.000 0.432 200 F N -0.876 119.197 119.950 0.206 0.000 2.557 200 F HA 0.457 4.977 4.527 -0.012 0.000 0.316 200 F C -0.615 175.363 175.800 0.297 0.000 1.141 200 F CA -1.030 57.127 58.000 0.262 0.000 0.922 200 F CB 1.227 40.473 39.000 0.410 0.000 1.194 200 F HN 0.270 nan 8.300 nan 0.000 0.443 201 E N 3.573 123.893 120.200 0.200 0.000 2.229 201 E HA 0.449 4.792 4.350 -0.012 0.000 0.283 201 E C -1.245 175.527 176.600 0.286 0.000 1.030 201 E CA -0.674 55.810 56.400 0.141 0.000 0.836 201 E CB 1.500 31.254 29.700 0.090 0.000 1.068 201 E HN 0.686 nan 8.360 nan 0.000 0.401 202 V N 5.584 125.703 119.914 0.341 0.000 2.432 202 V HA 0.391 4.504 4.120 -0.012 0.000 0.275 202 V C 0.087 176.370 176.094 0.315 0.000 1.043 202 V CA -0.102 62.446 62.300 0.413 0.000 0.925 202 V CB 1.147 33.255 31.823 0.476 0.000 0.985 202 V HN 0.687 nan 8.190 nan 0.000 0.466 203 K N 2.969 123.561 120.400 0.319 0.000 2.597 203 K HA 0.373 4.686 4.320 -0.012 0.000 0.282 203 K C -1.175 175.605 176.600 0.300 0.000 0.975 203 K CA -0.728 55.716 56.287 0.261 0.000 0.867 203 K CB 2.090 34.714 32.500 0.207 0.000 1.465 203 K HN 0.708 nan 8.250 nan 0.000 0.417 204 E N 3.102 123.409 120.200 0.178 0.000 2.052 204 E HA 0.175 4.518 4.350 -0.012 0.000 0.283 204 E C -1.147 175.516 176.600 0.104 0.000 1.071 204 E CA -0.344 56.100 56.400 0.073 0.000 0.851 204 E CB 0.268 29.989 29.700 0.035 0.000 1.066 204 E HN 0.366 nan 8.360 nan 0.000 0.396 205 Y N -0.376 119.930 120.300 0.011 0.000 2.638 205 Y HA 0.685 5.228 4.550 -0.012 0.000 0.339 205 Y C -0.883 175.009 175.900 -0.014 0.000 1.084 205 Y CA -1.575 56.522 58.100 -0.005 0.000 1.068 205 Y CB 0.936 39.388 38.460 -0.014 0.000 1.294 205 Y HN 0.086 nan 8.280 nan 0.000 0.480 206 V N 0.416 120.439 119.914 0.181 0.000 2.577 206 V HA 0.537 4.650 4.120 -0.012 0.000 0.303 206 V C -0.935 175.258 176.094 0.164 0.000 1.042 206 V CA -1.129 61.232 62.300 0.102 0.000 0.872 206 V CB 1.193 33.037 31.823 0.036 0.000 0.998 206 V HN 0.785 nan 8.190 nan 0.000 0.423 207 L N 6.897 128.212 121.223 0.154 0.000 2.615 207 L HA 0.359 4.692 4.340 -0.012 0.000 0.271 207 L C -1.874 175.011 176.870 0.025 0.000 1.183 207 L CA -0.194 54.696 54.840 0.083 0.000 0.933 207 L CB -0.531 41.564 42.059 0.061 0.000 1.199 207 L HN 0.573 nan 8.230 nan 0.000 0.487 208 P HA 0.159 nan 4.420 nan 0.000 0.272 208 P C 0.119 177.393 177.300 -0.043 0.000 1.230 208 P CA -0.298 62.731 63.100 -0.117 0.000 0.788 208 P CB 0.743 32.245 31.700 -0.330 0.000 0.949 209 S N 0.076 115.821 115.700 0.075 0.000 2.556 209 S HA 0.249 4.712 4.470 -0.012 0.000 0.216 209 S C 0.254 175.088 174.600 0.388 0.000 0.970 209 S CA -0.303 58.068 58.200 0.285 0.000 0.912 209 S CB -0.917 62.545 63.200 0.438 0.000 0.790 209 S HN 0.462 nan 8.310 nan 0.000 0.504 210 F N 0.645 120.655 119.950 0.101 0.000 2.691 210 F HA 0.893 5.413 4.527 -0.012 0.000 0.334 210 F C -0.804 174.973 175.800 -0.039 0.000 1.107 210 F CA -1.276 56.705 58.000 -0.032 0.000 0.991 210 F CB 0.860 39.677 39.000 -0.304 0.000 1.400 210 F HN 0.143 nan 8.300 nan 0.000 0.503 211 E N 0.157 120.453 120.200 0.160 0.000 2.343 211 E HA 0.728 5.071 4.350 -0.012 0.000 0.270 211 E C -2.044 174.634 176.600 0.130 0.000 0.895 211 E CA -1.255 55.184 56.400 0.066 0.000 0.767 211 E CB 2.726 32.457 29.700 0.051 0.000 1.248 211 E HN 0.531 nan 8.360 nan 0.000 0.440 212 V N 2.758 122.716 119.914 0.073 0.000 2.482 212 V HA 0.343 4.456 4.120 -0.012 0.000 0.295 212 V C -0.460 175.654 176.094 0.034 0.000 1.026 212 V CA -0.621 61.721 62.300 0.069 0.000 0.856 212 V CB 1.145 33.022 31.823 0.090 0.000 1.001 212 V HN 0.632 nan 8.190 nan 0.000 0.424 213 I N 5.287 125.871 120.570 0.023 0.000 2.353 213 I HA 0.489 4.652 4.170 -0.012 0.000 0.293 213 I C -0.037 176.089 176.117 0.016 0.000 0.992 213 I CA -0.980 60.331 61.300 0.018 0.000 1.268 213 I CB 1.807 39.815 38.000 0.014 0.000 1.387 213 I HN 0.469 nan 8.210 nan 0.000 0.478 214 V N 2.277 122.203 119.914 0.021 0.000 2.311 214 V HA 0.483 4.596 4.120 -0.012 0.000 0.275 214 V C -0.252 175.860 176.094 0.031 0.000 1.022 214 V CA -0.416 61.898 62.300 0.023 0.000 0.830 214 V CB 0.618 32.457 31.823 0.027 0.000 1.012 214 V HN 0.775 nan 8.190 nan 0.000 0.452 215 E N 5.909 126.125 120.200 0.027 0.000 2.437 215 E HA 0.385 4.728 4.350 -0.012 0.000 0.238 215 E C -2.794 173.821 176.600 0.025 0.000 0.969 215 E CA -1.795 54.620 56.400 0.026 0.000 0.759 215 E CB 2.179 31.889 29.700 0.017 0.000 1.283 215 E HN 0.551 nan 8.360 nan 0.000 0.416 216 P HA -0.081 nan 4.420 nan 0.000 0.268 216 P C 1.108 178.409 177.300 0.002 0.000 1.208 216 P CA 0.108 63.221 63.100 0.022 0.000 0.777 216 P CB 0.706 32.422 31.700 0.027 0.000 0.875 217 T N -1.269 113.278 114.554 -0.012 0.000 2.643 217 T HA -0.097 4.246 4.350 -0.012 0.000 0.264 217 T C 0.631 175.297 174.700 -0.057 0.000 1.045 217 T CA 1.013 63.096 62.100 -0.028 0.000 1.155 217 T CB -0.611 68.238 68.868 -0.032 0.000 0.863 217 T HN 0.312 nan 8.240 nan 0.000 0.420 218 E N 1.369 121.511 120.200 -0.098 0.000 2.354 218 E HA 0.232 4.575 4.350 -0.012 0.000 0.269 218 E C 1.013 177.536 176.600 -0.128 0.000 1.036 218 E CA -0.240 56.033 56.400 -0.213 0.000 0.876 218 E CB 1.162 30.653 29.700 -0.348 0.000 1.009 218 E HN 0.398 nan 8.360 nan 0.000 0.416 219 K N 1.564 121.901 120.400 -0.106 0.000 2.148 219 K HA -0.057 4.256 4.320 -0.012 0.000 0.204 219 K C 0.770 177.477 176.600 0.178 0.000 1.050 219 K CA 1.110 57.456 56.287 0.099 0.000 0.942 219 K CB -0.052 32.614 32.500 0.276 0.000 0.724 219 K HN 0.381 nan 8.250 nan 0.000 0.446 220 F N -3.072 116.923 119.950 0.076 0.000 2.650 220 F HA 0.425 4.945 4.527 -0.011 0.000 0.320 220 F C -0.906 174.987 175.800 0.156 0.000 1.091 220 F CA -1.860 56.197 58.000 0.095 0.000 0.962 220 F CB 0.593 39.625 39.000 0.054 0.000 1.363 220 F HN -0.253 nan 8.300 nan 0.000 0.482 221 Y N 2.185 122.598 120.300 0.188 0.000 2.356 221 Y HA 0.407 4.950 4.550 -0.012 0.000 0.334 221 Y C -1.033 174.992 175.900 0.209 0.000 0.958 221 Y CA -1.745 56.405 58.100 0.083 0.000 1.196 221 Y CB 0.353 38.820 38.460 0.012 0.000 1.137 221 Y HN 0.668 nan 8.280 nan 0.000 0.485 222 Y N 6.481 126.560 120.300 -0.369 0.000 2.526 222 Y HA 0.074 4.617 4.550 -0.012 0.000 0.330 222 Y C 0.740 176.208 175.900 -0.721 0.000 1.156 222 Y CA -0.223 57.685 58.100 -0.320 0.000 1.419 222 Y CB 0.635 38.987 38.460 -0.181 0.000 1.250 222 Y HN 0.743 nan 8.280 nan 0.000 0.540 223 I N 4.944 125.009 120.570 -0.842 0.000 2.361 223 I HA -0.300 3.863 4.170 -0.012 0.000 0.251 223 I C 0.804 176.323 176.117 -0.996 0.000 1.133 223 I CA 1.500 62.245 61.300 -0.925 0.000 1.413 223 I CB -0.607 36.774 38.000 -1.032 0.000 1.073 223 I HN 0.609 nan 8.210 nan 0.000 0.424 224 Y N -1.072 118.797 120.300 -0.719 0.000 2.625 224 Y HA 0.316 4.859 4.550 -0.012 0.000 0.285 224 Y C 0.682 176.509 175.900 -0.121 0.000 1.168 224 Y CA -0.695 57.180 58.100 -0.375 0.000 1.250 224 Y CB -0.637 37.617 38.460 -0.344 0.000 1.130 224 Y HN -0.025 nan 8.280 nan 0.000 0.526 225 N N 1.840 120.504 118.700 -0.060 0.000 2.602 225 N HA 0.054 4.787 4.740 -0.012 0.000 0.238 225 N C 0.622 176.148 175.510 0.027 0.000 1.084 225 N CA 0.046 53.122 53.050 0.044 0.000 0.952 225 N CB 0.336 38.813 38.487 -0.016 0.000 1.244 225 N HN 0.402 nan 8.380 nan 0.000 0.512 226 E N 2.058 122.293 120.200 0.058 0.000 2.086 226 E HA -0.307 4.036 4.350 -0.012 0.000 0.200 226 E C 0.998 177.645 176.600 0.078 0.000 1.012 226 E CA 1.546 57.982 56.400 0.061 0.000 0.812 226 E CB 0.032 29.761 29.700 0.047 0.000 0.743 226 E HN 0.596 nan 8.360 nan 0.000 0.453 227 K N 0.502 120.946 120.400 0.072 0.000 2.173 227 K HA -0.085 4.228 4.320 -0.012 0.000 0.207 227 K C 1.113 177.764 176.600 0.085 0.000 1.046 227 K CA 0.736 57.059 56.287 0.061 0.000 0.929 227 K CB -0.480 32.047 32.500 0.046 0.000 0.720 227 K HN 0.271 nan 8.250 nan 0.000 0.453 228 G N 1.080 110.011 108.800 0.220 0.000 2.781 228 G HA2 -0.216 3.737 3.960 -0.012 0.000 0.683 228 G HA3 -0.216 3.737 3.960 -0.012 0.000 0.683 228 G C -1.051 173.965 174.900 0.193 0.000 1.390 228 G CA -0.619 44.647 45.100 0.276 0.000 0.850 228 G HN 0.175 nan 8.290 nan 0.000 0.557 229 L N 1.210 122.357 121.223 -0.128 0.000 2.456 229 L HA 0.478 4.811 4.340 -0.012 0.000 0.277 229 L C 0.904 177.709 176.870 -0.109 0.000 1.124 229 L CA 0.251 55.038 54.840 -0.088 0.000 0.880 229 L CB -0.247 41.646 42.059 -0.277 0.000 1.192 229 L HN 0.605 nan 8.230 nan 0.000 0.463 230 E N 3.366 123.548 120.200 -0.030 0.000 2.312 230 E HA 0.598 4.941 4.350 -0.012 0.000 0.259 230 E C -1.102 175.503 176.600 0.009 0.000 1.122 230 E CA -0.802 55.588 56.400 -0.018 0.000 0.922 230 E CB 1.729 31.425 29.700 -0.005 0.000 1.109 230 E HN 0.421 nan 8.360 nan 0.000 0.442 231 V N 1.304 121.240 119.914 0.036 0.000 2.752 231 V HA 0.167 4.280 4.120 -0.012 0.000 0.302 231 V C -0.673 175.443 176.094 0.036 0.000 1.133 231 V CA -0.903 61.428 62.300 0.052 0.000 0.919 231 V CB 2.216 34.104 31.823 0.109 0.000 1.026 231 V HN 0.690 nan 8.190 nan 0.000 0.429 232 T N 6.070 120.637 114.554 0.021 0.000 2.806 232 T HA 0.546 4.889 4.350 -0.012 0.000 0.290 232 T C -0.197 174.505 174.700 0.004 0.000 0.966 232 T CA -0.240 61.864 62.100 0.008 0.000 1.060 232 T CB 0.673 69.542 68.868 0.002 0.000 0.927 232 T HN 0.342 nan 8.240 nan 0.000 0.485 233 I N 3.818 124.384 120.570 -0.008 0.000 2.337 233 I HA 0.255 4.418 4.170 -0.012 0.000 0.285 233 I C 0.354 176.453 176.117 -0.030 0.000 1.041 233 I CA -0.452 60.836 61.300 -0.019 0.000 1.199 233 I CB 0.438 38.418 38.000 -0.033 0.000 1.370 233 I HN 0.551 nan 8.210 nan 0.000 0.470 234 T N 5.839 120.378 114.554 -0.024 0.000 2.842 234 T HA 0.613 4.955 4.350 -0.012 0.000 0.308 234 T C 0.269 174.944 174.700 -0.041 0.000 1.041 234 T CA -0.413 61.666 62.100 -0.034 0.000 0.964 234 T CB 1.232 70.087 68.868 -0.022 0.000 0.972 234 T HN 0.658 nan 8.240 nan 0.000 0.460 235 A N 4.426 127.196 122.820 -0.084 0.000 2.290 235 A HA 0.829 5.142 4.320 -0.012 0.000 0.310 235 A C 0.203 177.684 177.584 -0.173 0.000 1.202 235 A CA -0.871 51.095 52.037 -0.119 0.000 0.837 235 A CB 0.521 19.377 19.000 -0.241 0.000 1.139 235 A HN 0.909 nan 8.150 nan 0.000 0.509 236 R N 1.749 122.172 120.500 -0.127 0.000 2.604 236 R HA 0.629 4.962 4.340 -0.012 0.000 0.281 236 R C -1.625 174.606 176.300 -0.114 0.000 1.020 236 R CA -0.643 55.373 56.100 -0.140 0.000 0.899 236 R CB 0.625 30.898 30.300 -0.046 0.000 1.205 236 R HN 0.340 nan 8.270 nan 0.000 0.450 237 F N 2.189 122.051 119.950 -0.147 0.000 2.586 237 F HA 0.037 4.557 4.527 -0.012 0.000 0.335 237 F C 1.892 177.537 175.800 -0.259 0.000 1.210 237 F CA 0.040 57.882 58.000 -0.263 0.000 1.359 237 F CB 0.378 38.914 39.000 -0.774 0.000 1.142 237 F HN 0.492 nan 8.300 nan 0.000 0.606 238 L N 0.646 121.894 121.223 0.041 0.000 2.042 238 L HA -0.263 4.070 4.340 -0.012 0.000 0.210 238 L C 1.782 178.716 176.870 0.107 0.000 1.076 238 L CA 1.479 56.385 54.840 0.110 0.000 0.749 238 L CB -0.682 41.516 42.059 0.230 0.000 0.893 238 L HN 0.723 nan 8.230 nan 0.000 0.432 239 Y N -1.731 118.668 120.300 0.165 0.000 2.502 239 Y HA 0.450 4.993 4.550 -0.012 0.000 0.295 239 Y C 1.563 177.525 175.900 0.102 0.000 1.193 239 Y CA 0.120 58.281 58.100 0.102 0.000 1.295 239 Y CB -0.315 38.178 38.460 0.054 0.000 1.059 239 Y HN 0.147 nan 8.280 nan 0.000 0.514 240 G N -0.306 108.494 108.800 0.001 0.000 2.659 240 G HA2 -0.230 3.723 3.960 -0.012 0.000 0.202 240 G HA3 -0.230 3.723 3.960 -0.012 0.000 0.202 240 G C 0.470 175.385 174.900 0.026 0.000 1.186 240 G CA -0.415 44.709 45.100 0.039 0.000 0.783 240 G HN 0.100 nan 8.290 nan 0.000 0.521 241 K N 1.159 121.584 120.400 0.040 0.000 2.256 241 K HA 0.218 4.531 4.320 -0.012 0.000 0.255 241 K C 0.284 176.968 176.600 0.141 0.000 1.012 241 K CA 0.445 56.795 56.287 0.106 0.000 0.841 241 K CB 0.109 32.696 32.500 0.145 0.000 1.025 241 K HN 0.461 nan 8.250 nan 0.000 0.527 242 K N 0.835 121.320 120.400 0.141 0.000 2.240 242 K HA 0.247 4.560 4.320 -0.012 0.000 0.271 242 K C -0.600 175.996 176.600 -0.005 0.000 1.018 242 K CA -0.568 55.741 56.287 0.037 0.000 0.874 242 K CB 1.560 34.067 32.500 0.012 0.000 1.098 242 K HN 0.137 nan 8.250 nan 0.000 0.458 243 V N 4.092 123.829 119.914 -0.296 0.000 2.555 243 V HA 0.022 4.135 4.120 -0.012 0.000 0.286 243 V C 0.181 176.079 176.094 -0.326 0.000 1.044 243 V CA -0.004 61.933 62.300 -0.606 0.000 1.026 243 V CB 0.836 32.030 31.823 -1.049 0.000 0.981 243 V HN 0.668 nan 8.190 nan 0.000 0.480 244 E N 3.973 124.052 120.200 -0.201 0.000 2.133 244 E HA 0.696 5.039 4.350 -0.012 0.000 0.274 244 E C 0.216 176.786 176.600 -0.051 0.000 0.930 244 E CA -0.108 56.259 56.400 -0.056 0.000 0.770 244 E CB 2.184 31.920 29.700 0.061 0.000 1.104 244 E HN 0.867 nan 8.360 nan 0.000 0.403 245 G N 1.338 110.073 108.800 -0.109 0.000 2.490 245 G HA2 0.417 4.370 3.960 -0.012 0.000 0.308 245 G HA3 0.417 4.370 3.960 -0.012 0.000 0.308 245 G C -1.140 173.516 174.900 -0.407 0.000 1.286 245 G CA -0.449 44.383 45.100 -0.447 0.000 0.825 245 G HN 0.290 nan 8.290 nan 0.000 0.479 246 T N -0.097 114.149 114.554 -0.513 0.000 2.893 246 T HA 0.794 5.137 4.350 -0.012 0.000 0.293 246 T C 0.045 174.481 174.700 -0.440 0.000 1.027 246 T CA 0.384 62.255 62.100 -0.381 0.000 0.988 246 T CB 1.599 70.257 68.868 -0.349 0.000 1.043 246 T HN 1.310 nan 8.240 nan 0.000 0.461 247 A N 1.868 124.406 122.820 -0.469 0.000 2.395 247 A HA 0.989 5.302 4.320 -0.012 0.000 0.286 247 A C -1.757 175.388 177.584 -0.732 0.000 1.208 247 A CA -0.774 50.998 52.037 -0.442 0.000 0.843 247 A CB 1.077 19.962 19.000 -0.191 0.000 1.379 247 A HN 0.691 nan 8.150 nan 0.000 0.449 248 F N -0.599 119.316 119.950 -0.059 0.000 2.617 248 F HA 0.542 5.062 4.527 -0.012 0.000 0.325 248 F C -0.209 175.528 175.800 -0.105 0.000 1.179 248 F CA -0.582 57.376 58.000 -0.069 0.000 0.965 248 F CB 2.091 41.060 39.000 -0.052 0.000 1.232 248 F HN 0.443 nan 8.300 nan 0.000 0.461 249 V N 5.557 125.463 119.914 -0.014 0.000 2.769 249 V HA 0.761 4.874 4.120 -0.012 0.000 0.312 249 V C -1.370 174.527 176.094 -0.329 0.000 1.061 249 V CA -0.720 61.460 62.300 -0.200 0.000 0.931 249 V CB 2.232 33.873 31.823 -0.304 0.000 1.010 249 V HN 0.758 nan 8.190 nan 0.000 0.433 250 I N 4.151 124.435 120.570 -0.477 0.000 2.913 250 I HA 0.569 4.732 4.170 -0.012 0.000 0.302 250 I C -1.432 174.311 176.117 -0.622 0.000 1.246 250 I CA -0.559 60.468 61.300 -0.456 0.000 1.010 250 I CB 2.259 40.164 38.000 -0.158 0.000 1.259 250 I HN 0.706 nan 8.210 nan 0.000 0.434 251 F N 3.369 123.217 119.950 -0.170 0.000 2.695 251 F HA 0.961 5.480 4.527 -0.012 0.000 0.392 251 F C 0.846 176.327 175.800 -0.533 0.000 1.209 251 F CA -0.268 57.545 58.000 -0.312 0.000 1.138 251 F CB 1.202 40.062 39.000 -0.232 0.000 1.557 251 F HN 0.487 nan 8.300 nan 0.000 0.496 252 G N -0.429 108.128 108.800 -0.405 0.000 2.328 252 G HA2 0.405 4.358 3.960 -0.012 0.000 0.299 252 G HA3 0.405 4.358 3.960 -0.012 0.000 0.299 252 G C -2.236 172.487 174.900 -0.294 0.000 1.435 252 G CA -0.975 43.817 45.100 -0.514 0.000 0.865 252 G HN 0.500 nan 8.290 nan 0.000 0.601 253 I N 1.433 121.992 120.570 -0.018 0.000 2.359 253 I HA 0.300 4.463 4.170 -0.012 0.000 0.284 253 I C 0.391 176.629 176.117 0.202 0.000 1.018 253 I CA -0.433 60.916 61.300 0.082 0.000 1.173 253 I CB 1.628 39.651 38.000 0.039 0.000 1.326 253 I HN 0.521 nan 8.210 nan 0.000 0.462 254 Q N 4.625 124.574 119.800 0.249 0.000 2.259 254 Q HA 0.160 4.493 4.340 -0.012 0.000 0.249 254 Q C -0.866 175.196 176.000 0.103 0.000 0.914 254 Q CA -0.186 55.727 55.803 0.183 0.000 0.904 254 Q CB 1.339 30.179 28.738 0.169 0.000 1.213 254 Q HN 0.498 nan 8.270 nan 0.000 0.428 255 D N 2.644 123.087 120.400 0.070 0.000 2.552 255 D HA 0.345 4.978 4.640 -0.012 0.000 0.285 255 D C 0.290 176.612 176.300 0.036 0.000 1.206 255 D CA 0.721 54.751 54.000 0.050 0.000 0.826 255 D CB 0.049 40.875 40.800 0.043 0.000 1.179 255 D HN 0.777 nan 8.370 nan 0.000 0.508 256 G N 3.089 111.910 108.800 0.035 0.000 4.315 256 G HA2 -0.322 3.631 3.960 -0.012 0.000 0.280 256 G HA3 -0.322 3.631 3.960 -0.012 0.000 0.280 256 G C 0.687 175.595 174.900 0.014 0.000 1.649 256 G CA 0.388 45.502 45.100 0.025 0.000 1.108 256 G HN 0.418 nan 8.290 nan 0.000 0.667 257 E N 0.884 121.087 120.200 0.006 0.000 2.601 257 E HA 0.308 4.651 4.350 -0.012 0.000 0.219 257 E C 0.817 177.407 176.600 -0.016 0.000 0.964 257 E CA 0.327 56.721 56.400 -0.010 0.000 1.050 257 E CB 0.878 30.572 29.700 -0.010 0.000 1.068 257 E HN 0.595 nan 8.360 nan 0.000 0.496 258 Q N 1.593 121.395 119.800 0.003 0.000 2.241 258 Q HA 0.367 4.700 4.340 -0.012 0.000 0.254 258 Q C -0.686 175.334 176.000 0.034 0.000 0.917 258 Q CA -0.585 55.225 55.803 0.012 0.000 0.919 258 Q CB 0.846 29.597 28.738 0.021 0.000 1.237 258 Q HN -0.017 nan 8.270 nan 0.000 0.434 259 R N 4.180 124.707 120.500 0.045 0.000 2.388 259 R HA 0.393 4.726 4.340 -0.012 0.000 0.314 259 R C -0.676 175.734 176.300 0.182 0.000 0.959 259 R CA -0.782 55.398 56.100 0.134 0.000 0.851 259 R CB 1.108 31.408 30.300 -0.000 0.000 1.168 259 R HN 0.601 nan 8.270 nan 0.000 0.472 260 I N 2.466 123.150 120.570 0.190 0.000 2.260 260 I HA 0.053 4.216 4.170 -0.012 0.000 0.297 260 I C 0.800 176.981 176.117 0.106 0.000 1.143 260 I CA 0.080 61.449 61.300 0.116 0.000 1.271 260 I CB 0.239 38.281 38.000 0.070 0.000 1.461 260 I HN 0.457 nan 8.210 nan 0.000 0.530 261 S N 6.571 122.339 115.700 0.113 0.000 2.525 261 S HA 0.266 4.729 4.470 -0.012 0.000 0.285 261 S C 0.182 174.798 174.600 0.026 0.000 1.283 261 S CA -0.279 57.966 58.200 0.076 0.000 1.072 261 S CB 0.115 63.368 63.200 0.088 0.000 0.867 261 S HN 0.410 nan 8.310 nan 0.000 0.492 262 L N 8.523 129.746 121.223 -0.001 0.000 2.321 262 L HA 0.329 4.662 4.340 -0.012 0.000 0.272 262 L C -1.366 175.521 176.870 0.029 0.000 1.050 262 L CA -1.559 53.288 54.840 0.011 0.000 0.893 262 L CB 1.300 43.363 42.059 0.006 0.000 1.272 262 L HN 0.547 nan 8.230 nan 0.000 0.435 263 P HA -0.106 nan 4.420 nan 0.000 0.242 263 P C 0.682 178.000 177.300 0.030 0.000 1.197 263 P CA 0.689 63.803 63.100 0.024 0.000 0.765 263 P CB 0.334 32.043 31.700 0.016 0.000 0.936 264 E N 0.385 120.604 120.200 0.032 0.000 2.476 264 E HA 0.064 4.407 4.350 -0.012 0.000 0.196 264 E C 0.752 177.379 176.600 0.046 0.000 1.029 264 E CA 0.128 56.545 56.400 0.028 0.000 0.896 264 E CB 0.352 30.058 29.700 0.010 0.000 1.012 264 E HN 0.189 nan 8.360 nan 0.000 0.475 265 S N -0.459 115.297 115.700 0.093 0.000 2.632 265 S HA 0.108 4.571 4.470 -0.012 0.000 0.237 265 S C 0.385 175.132 174.600 0.244 0.000 1.037 265 S CA -0.577 57.737 58.200 0.191 0.000 1.009 265 S CB 0.087 63.462 63.200 0.291 0.000 0.974 265 S HN 0.169 nan 8.310 nan 0.000 0.544 266 L N 4.104 125.398 121.223 0.119 0.000 2.698 266 L HA 0.287 4.620 4.340 -0.012 0.000 0.272 266 L C -0.172 176.743 176.870 0.075 0.000 1.154 266 L CA 0.559 55.434 54.840 0.058 0.000 0.964 266 L CB -0.198 41.886 42.059 0.041 0.000 1.272 266 L HN 0.002 nan 8.230 nan 0.000 0.483 267 K N 5.347 125.781 120.400 0.056 0.000 2.288 267 K HA 0.594 4.907 4.320 -0.012 0.000 0.234 267 K C -0.656 175.958 176.600 0.022 0.000 1.037 267 K CA -0.857 55.463 56.287 0.054 0.000 0.914 267 K CB 1.526 34.068 32.500 0.070 0.000 1.197 267 K HN 0.597 nan 8.250 nan 0.000 0.471 268 R N 1.348 121.834 120.500 -0.024 0.000 2.603 268 R HA 0.305 4.638 4.340 -0.012 0.000 0.280 268 R C -1.124 175.106 176.300 -0.116 0.000 1.185 268 R CA -0.256 55.765 56.100 -0.131 0.000 1.039 268 R CB 0.700 30.910 30.300 -0.151 0.000 1.247 268 R HN 0.789 nan 8.270 nan 0.000 0.413 269 I N 0.211 120.695 120.570 -0.143 0.000 3.145 269 I HA 0.722 4.885 4.170 -0.012 0.000 0.313 269 I C -2.714 173.335 176.117 -0.112 0.000 1.122 269 I CA -3.188 58.055 61.300 -0.095 0.000 0.987 269 I CB 2.812 40.776 38.000 -0.060 0.000 1.236 269 I HN 0.341 nan 8.210 nan 0.000 0.453 270 P HA 0.342 nan 4.420 nan 0.000 0.283 270 P C -0.384 176.886 177.300 -0.049 0.000 1.412 270 P CA -0.289 62.785 63.100 -0.043 0.000 0.912 270 P CB 0.276 31.971 31.700 -0.007 0.000 1.132 271 I N 3.692 124.211 120.570 -0.085 0.000 2.725 271 I HA -0.028 4.135 4.170 -0.012 0.000 0.296 271 I C 0.904 176.987 176.117 -0.057 0.000 1.155 271 I CA 0.846 62.090 61.300 -0.093 0.000 1.450 271 I CB -1.146 36.762 38.000 -0.155 0.000 1.478 271 I HN 0.301 nan 8.210 nan 0.000 0.642 272 E N 4.522 124.699 120.200 -0.038 0.000 2.191 272 E HA 0.118 4.461 4.350 -0.012 0.000 0.278 272 E C 0.405 176.982 176.600 -0.038 0.000 0.972 272 E CA -0.422 55.963 56.400 -0.024 0.000 0.804 272 E CB 1.301 30.991 29.700 -0.017 0.000 1.110 272 E HN 0.411 nan 8.360 nan 0.000 0.394 273 D N 1.907 122.286 120.400 -0.034 0.000 3.079 273 D HA -0.180 4.453 4.640 -0.012 0.000 0.214 273 D C 0.459 176.729 176.300 -0.050 0.000 1.145 273 D CA 1.663 55.645 54.000 -0.030 0.000 0.958 273 D CB -1.073 39.715 40.800 -0.019 0.000 1.117 273 D HN 0.912 nan 8.370 nan 0.000 0.416 274 G N -0.904 107.844 108.800 -0.087 0.000 2.289 274 G HA2 -0.036 3.917 3.960 -0.012 0.000 0.280 274 G HA3 -0.036 3.917 3.960 -0.012 0.000 0.280 274 G C -0.000 174.859 174.900 -0.067 0.000 1.089 274 G CA 0.862 45.899 45.100 -0.105 0.000 0.939 274 G HN 1.207 nan 8.290 nan 0.000 0.499 275 S N -1.203 114.461 115.700 -0.060 0.000 2.511 275 S HA 0.643 5.106 4.470 -0.012 0.000 0.283 275 S C 0.113 174.688 174.600 -0.040 0.000 1.078 275 S CA 0.483 58.658 58.200 -0.042 0.000 0.994 275 S CB 0.579 63.762 63.200 -0.028 0.000 1.171 275 S HN 1.767 nan 8.310 nan 0.000 0.444 276 G N 1.823 110.599 108.800 -0.041 0.000 2.569 276 G HA2 0.702 4.655 3.960 -0.012 0.000 0.300 276 G HA3 0.702 4.655 3.960 -0.012 0.000 0.300 276 G C -1.576 173.309 174.900 -0.024 0.000 1.269 276 G CA -0.549 44.528 45.100 -0.039 0.000 0.959 276 G HN 0.482 nan 8.290 nan 0.000 0.478 277 E N -0.317 119.873 120.200 -0.018 0.000 2.218 277 E HA 0.532 4.875 4.350 -0.012 0.000 0.263 277 E C -1.403 175.202 176.600 0.008 0.000 0.879 277 E CA -0.652 55.746 56.400 -0.004 0.000 0.762 277 E CB 1.926 31.623 29.700 -0.004 0.000 1.166 277 E HN 0.486 nan 8.360 nan 0.000 0.415 278 V N 5.518 125.450 119.914 0.030 0.000 2.588 278 V HA 0.724 4.837 4.120 -0.012 0.000 0.304 278 V C -1.203 174.942 176.094 0.085 0.000 1.042 278 V CA -0.514 61.826 62.300 0.067 0.000 0.877 278 V CB 1.779 33.662 31.823 0.099 0.000 0.996 278 V HN 0.586 nan 8.190 nan 0.000 0.425 279 V N 6.504 126.454 119.914 0.059 0.000 2.960 279 V HA 0.665 4.778 4.120 -0.012 0.000 0.315 279 V C -0.765 175.288 176.094 -0.069 0.000 1.087 279 V CA -0.877 61.420 62.300 -0.006 0.000 0.982 279 V CB 1.875 33.686 31.823 -0.021 0.000 1.039 279 V HN 0.823 nan 8.190 nan 0.000 0.437 280 L N 2.585 123.662 121.223 -0.243 0.000 2.409 280 L HA 0.688 5.021 4.340 -0.012 0.000 0.272 280 L C 0.235 176.940 176.870 -0.274 0.000 0.980 280 L CA 0.011 54.625 54.840 -0.377 0.000 0.826 280 L CB 2.035 43.541 42.059 -0.923 0.000 1.268 280 L HN 0.828 nan 8.230 nan 0.000 0.407 281 S N 3.683 119.278 115.700 -0.174 0.000 2.593 281 S HA 0.290 4.753 4.470 -0.012 0.000 0.269 281 S C 0.912 175.439 174.600 -0.121 0.000 1.334 281 S CA -0.423 57.713 58.200 -0.108 0.000 1.015 281 S CB 0.865 64.028 63.200 -0.062 0.000 0.912 281 S HN 0.801 nan 8.310 nan 0.000 0.541 282 R N -0.044 120.424 120.500 -0.054 0.000 2.323 282 R HA 0.071 4.404 4.340 -0.012 0.000 0.198 282 R C 1.551 177.829 176.300 -0.037 0.000 0.988 282 R CA 0.563 56.647 56.100 -0.026 0.000 1.041 282 R CB -0.086 30.248 30.300 0.057 0.000 0.926 282 R HN 0.701 nan 8.270 nan 0.000 0.476 283 K N -0.629 119.747 120.400 -0.041 0.000 2.242 283 K HA 0.052 4.365 4.320 -0.012 0.000 0.200 283 K C 1.305 177.879 176.600 -0.044 0.000 1.050 283 K CA 0.620 56.886 56.287 -0.034 0.000 0.981 283 K CB 0.329 32.816 32.500 -0.022 0.000 0.795 283 K HN -0.059 nan 8.250 nan 0.000 0.477 284 V N 1.757 121.635 119.914 -0.061 0.000 3.444 284 V HA -0.083 4.030 4.120 -0.012 0.000 0.271 284 V C 1.660 177.703 176.094 -0.086 0.000 1.188 284 V CA 0.953 63.215 62.300 -0.064 0.000 1.168 284 V CB -0.255 31.529 31.823 -0.065 0.000 0.810 284 V HN 0.282 nan 8.190 nan 0.000 0.500 285 L N -0.922 120.241 121.223 -0.100 0.000 2.316 285 L HA 0.201 4.534 4.340 -0.012 0.000 0.207 285 L C 1.917 178.749 176.870 -0.064 0.000 1.070 285 L CA 1.594 56.369 54.840 -0.108 0.000 0.820 285 L CB -0.093 41.880 42.059 -0.143 0.000 0.992 285 L HN 0.171 nan 8.230 nan 0.000 0.466 286 L N -0.598 120.597 121.223 -0.046 0.000 2.341 286 L HA -0.008 4.325 4.340 -0.012 0.000 0.214 286 L C 1.075 177.931 176.870 -0.025 0.000 1.115 286 L CA 0.638 55.459 54.840 -0.032 0.000 0.820 286 L CB -0.322 41.722 42.059 -0.025 0.000 0.944 286 L HN 0.267 nan 8.230 nan 0.000 0.452 287 D N -0.379 120.007 120.400 -0.025 0.000 2.369 287 D HA 0.049 4.682 4.640 -0.012 0.000 0.211 287 D C 1.833 178.124 176.300 -0.014 0.000 1.077 287 D CA 0.515 54.505 54.000 -0.016 0.000 0.842 287 D CB 0.667 41.459 40.800 -0.014 0.000 0.947 287 D HN 0.264 nan 8.370 nan 0.000 0.509 288 G N 1.088 109.876 108.800 -0.020 0.000 2.712 288 G HA2 0.152 4.104 3.960 -0.012 0.000 0.212 288 G HA3 0.152 4.104 3.960 -0.012 0.000 0.212 288 G C 0.893 175.787 174.900 -0.009 0.000 1.142 288 G CA 0.519 45.610 45.100 -0.014 0.000 0.789 288 G HN 0.247 nan 8.290 nan 0.000 0.535 294 A N 0.213 123.015 122.820 -0.031 0.000 2.701 294 A HA 0.200 4.513 4.320 -0.012 0.000 0.241 294 A C 0.213 177.754 177.584 -0.072 0.000 1.231 294 A CA -0.036 51.965 52.037 -0.059 0.000 1.003 294 A CB 0.416 19.362 19.000 -0.091 0.000 1.281 294 A HN 0.566 nan 8.150 nan 0.000 0.600 295 E N 0.854 121.031 120.200 -0.038 0.000 2.445 295 E HA 0.069 4.412 4.350 -0.012 0.000 0.189 295 E C 0.276 176.866 176.600 -0.017 0.000 1.069 295 E CA 0.515 56.900 56.400 -0.025 0.000 0.871 295 E CB 0.198 29.900 29.700 0.005 0.000 0.991 295 E HN 0.514 nan 8.360 nan 0.000 0.481 296 D N -0.803 119.586 120.400 -0.019 0.000 2.525 296 D HA 0.057 4.690 4.640 -0.012 0.000 0.248 296 D C 1.388 177.684 176.300 -0.006 0.000 1.000 296 D CA 0.245 54.240 54.000 -0.008 0.000 0.923 296 D CB -0.009 40.789 40.800 -0.004 0.000 1.101 296 D HN 0.124 nan 8.370 nan 0.000 0.493 297 L N 0.959 122.174 121.223 -0.013 0.000 2.642 297 L HA 0.012 4.345 4.340 -0.012 0.000 0.236 297 L C 0.372 177.243 176.870 0.002 0.000 1.169 297 L CA 0.192 55.030 54.840 -0.004 0.000 0.851 297 L CB -0.289 41.764 42.059 -0.009 0.000 0.968 297 L HN -0.172 nan 8.230 nan 0.000 0.453 298 V N 0.969 120.877 119.914 -0.010 0.000 2.470 298 V HA 0.397 4.510 4.120 -0.012 0.000 0.276 298 V C 1.153 177.253 176.094 0.010 0.000 1.040 298 V CA 0.945 63.242 62.300 -0.006 0.000 1.008 298 V CB 0.508 32.318 31.823 -0.022 0.000 0.990 298 V HN 0.583 nan 8.190 nan 0.000 0.477 299 G N 4.877 113.690 108.800 0.021 0.000 2.491 299 G HA2 -0.174 3.779 3.960 -0.012 0.000 0.203 299 G HA3 -0.174 3.779 3.960 -0.012 0.000 0.203 299 G C 0.399 175.324 174.900 0.041 0.000 1.052 299 G CA -0.236 44.882 45.100 0.029 0.000 0.675 299 G HN 0.560 nan 8.290 nan 0.000 0.504 300 K N 1.305 121.730 120.400 0.042 0.000 2.286 300 K HA 0.500 4.813 4.320 -0.012 0.000 0.256 300 K C 0.715 177.357 176.600 0.070 0.000 0.999 300 K CA 0.735 57.055 56.287 0.054 0.000 0.908 300 K CB 0.910 33.439 32.500 0.048 0.000 0.981 300 K HN 0.596 nan 8.250 nan 0.000 0.500 301 S N 0.593 116.344 115.700 0.086 0.000 2.709 301 S HA 0.663 5.126 4.470 -0.012 0.000 0.302 301 S C -0.509 174.166 174.600 0.124 0.000 1.127 301 S CA -0.972 57.291 58.200 0.106 0.000 0.905 301 S CB 0.860 64.127 63.200 0.112 0.000 1.151 301 S HN 0.434 nan 8.310 nan 0.000 0.510 302 L N 0.001 121.303 121.223 0.132 0.000 2.216 302 L HA 0.802 5.135 4.340 -0.012 0.000 0.260 302 L C -1.224 175.793 176.870 0.246 0.000 1.036 302 L CA -1.296 53.616 54.840 0.120 0.000 0.914 302 L CB 1.313 43.379 42.059 0.012 0.000 1.501 302 L HN 0.957 nan 8.230 nan 0.000 0.485 303 Y N -2.312 118.038 120.300 0.082 0.000 2.522 303 Y HA 0.663 5.206 4.550 -0.012 0.000 0.326 303 Y C -1.741 174.212 175.900 0.088 0.000 1.198 303 Y CA -1.275 56.870 58.100 0.075 0.000 1.112 303 Y CB 0.298 38.786 38.460 0.047 0.000 1.342 303 Y HN 0.176 nan 8.280 nan 0.000 0.460 304 V N 1.814 121.820 119.914 0.153 0.000 2.975 304 V HA 0.789 4.902 4.120 -0.012 0.000 0.318 304 V C -0.347 175.776 176.094 0.049 0.000 1.077 304 V CA -0.548 61.747 62.300 -0.008 0.000 1.000 304 V CB 1.713 33.532 31.823 -0.006 0.000 1.066 304 V HN 0.836 nan 8.190 nan 0.000 0.452 305 S N 1.009 116.659 115.700 -0.083 0.000 2.423 305 S HA 0.657 5.120 4.470 -0.012 0.000 0.213 305 S C -0.338 174.225 174.600 -0.062 0.000 1.131 305 S CA 0.030 58.218 58.200 -0.019 0.000 1.155 305 S CB 0.367 63.590 63.200 0.038 0.000 1.202 305 S HN 1.209 nan 8.310 nan 0.000 0.441 306 A N 2.494 125.291 122.820 -0.038 0.000 2.272 306 A HA 0.835 5.148 4.320 -0.012 0.000 0.275 306 A C 0.136 177.739 177.584 0.032 0.000 1.096 306 A CA -0.331 51.695 52.037 -0.019 0.000 0.822 306 A CB 0.555 19.546 19.000 -0.016 0.000 1.088 306 A HN 0.689 nan 8.150 nan 0.000 0.495 307 T N 0.603 115.203 114.554 0.077 0.000 3.755 307 T HA 0.316 4.659 4.350 -0.012 0.000 0.327 307 T C -1.172 173.631 174.700 0.171 0.000 0.801 307 T CA -0.368 61.809 62.100 0.127 0.000 1.026 307 T CB 0.552 69.514 68.868 0.157 0.000 1.040 307 T HN 0.489 nan 8.240 nan 0.000 0.470 308 V N 4.875 124.886 119.914 0.162 0.000 2.364 308 V HA 0.521 4.634 4.120 -0.012 0.000 0.272 308 V C -0.014 176.230 176.094 0.250 0.000 1.036 308 V CA -0.504 61.894 62.300 0.164 0.000 0.880 308 V CB 0.907 32.845 31.823 0.192 0.000 0.991 308 V HN 0.746 nan 8.190 nan 0.000 0.460 309 I N 6.137 126.774 120.570 0.112 0.000 2.410 309 I HA 0.364 4.527 4.170 -0.012 0.000 0.286 309 I C 0.175 176.255 176.117 -0.061 0.000 1.009 309 I CA -0.431 60.935 61.300 0.110 0.000 1.111 309 I CB 1.540 39.628 38.000 0.146 0.000 1.262 309 I HN 0.435 nan 8.210 nan 0.000 0.443 310 L N 4.845 126.038 121.223 -0.050 0.000 2.453 310 L HA -0.029 4.304 4.340 -0.012 0.000 0.274 310 L C 0.928 177.712 176.870 -0.145 0.000 1.270 310 L CA 0.260 55.008 54.840 -0.154 0.000 0.822 310 L CB -0.055 41.983 42.059 -0.034 0.000 1.091 310 L HN 0.615 nan 8.230 nan 0.000 0.546 311 H N -1.542 117.518 119.070 -0.017 0.000 2.533 311 H HA 0.007 4.556 4.556 -0.012 0.000 0.271 311 H C 1.379 176.724 175.328 0.029 0.000 1.000 311 H CA 0.532 56.582 56.048 0.002 0.000 1.149 311 H CB 0.279 30.034 29.762 -0.012 0.000 1.375 311 H HN 0.623 nan 8.280 nan 0.000 0.582 312 S N -1.919 113.860 115.700 0.132 0.000 2.526 312 S HA 0.181 4.644 4.470 -0.012 0.000 0.220 312 S C 1.684 176.341 174.600 0.095 0.000 1.017 312 S CA 0.159 58.427 58.200 0.113 0.000 0.930 312 S CB 0.645 63.916 63.200 0.119 0.000 0.856 312 S HN 0.439 nan 8.310 nan 0.000 0.497 313 G N 1.127 109.981 108.800 0.089 0.000 2.198 313 G HA2 -0.258 3.695 3.960 -0.012 0.000 0.257 313 G HA3 -0.258 3.695 3.960 -0.012 0.000 0.257 313 G C 0.579 175.532 174.900 0.089 0.000 1.042 313 G CA 0.485 45.635 45.100 0.083 0.000 0.791 313 G HN 0.593 nan 8.290 nan 0.000 0.502 314 S N -1.013 114.754 115.700 0.112 0.000 2.499 314 S HA 0.309 4.772 4.470 -0.012 0.000 0.225 314 S C 0.525 175.200 174.600 0.125 0.000 1.050 314 S CA 0.840 59.108 58.200 0.113 0.000 0.928 314 S CB 0.609 63.886 63.200 0.127 0.000 0.803 314 S HN 0.751 nan 8.310 nan 0.000 0.506 315 D N -0.039 120.464 120.400 0.171 0.000 2.732 315 D HA 0.573 5.206 4.640 -0.012 0.000 0.229 315 D C -1.026 175.393 176.300 0.199 0.000 1.152 315 D CA -0.472 53.634 54.000 0.176 0.000 0.854 315 D CB 1.509 42.448 40.800 0.231 0.000 1.590 315 D HN 0.068 nan 8.370 nan 0.000 0.468 316 M N 3.454 123.111 119.600 0.095 0.000 2.326 316 M HA 0.613 5.086 4.480 -0.012 0.000 0.292 316 M C -2.075 174.197 176.300 -0.046 0.000 1.081 316 M CA -0.573 54.781 55.300 0.091 0.000 0.919 316 M CB 1.831 34.480 32.600 0.082 0.000 1.634 316 M HN 0.193 nan 8.290 nan 0.000 0.451 317 V N 4.058 123.933 119.914 -0.064 0.000 2.628 317 V HA 0.483 4.596 4.120 -0.012 0.000 0.306 317 V C -0.808 175.269 176.094 -0.028 0.000 1.045 317 V CA -0.570 61.634 62.300 -0.160 0.000 0.905 317 V CB 2.135 33.719 31.823 -0.398 0.000 0.997 317 V HN 0.851 nan 8.190 nan 0.000 0.436 318 Q N 2.536 122.313 119.800 -0.037 0.000 2.381 318 Q HA 0.698 5.031 4.340 -0.012 0.000 0.263 318 Q C -0.434 175.562 176.000 -0.006 0.000 1.030 318 Q CA -0.314 55.486 55.803 -0.005 0.000 0.772 318 Q CB 2.094 30.829 28.738 -0.005 0.000 1.232 318 Q HN 0.916 nan 8.270 nan 0.000 0.476 319 A N 2.894 125.719 122.820 0.008 0.000 2.269 319 A HA 0.715 5.028 4.320 -0.012 0.000 0.319 319 A C -0.619 176.975 177.584 0.018 0.000 1.110 319 A CA -0.362 51.681 52.037 0.011 0.000 0.847 319 A CB 1.234 20.244 19.000 0.017 0.000 1.161 319 A HN 0.737 nan 8.150 nan 0.000 0.497 320 E N 0.313 120.528 120.200 0.026 0.000 2.406 320 E HA 0.421 4.764 4.350 -0.012 0.000 0.297 320 E C -1.292 175.342 176.600 0.057 0.000 0.917 320 E CA -0.623 55.805 56.400 0.046 0.000 0.795 320 E CB 1.242 30.970 29.700 0.047 0.000 1.285 320 E HN 0.641 nan 8.360 nan 0.000 0.400 321 R N 1.919 122.467 120.500 0.080 0.000 2.540 321 R HA 0.665 4.998 4.340 -0.012 0.000 0.287 321 R C -1.464 174.918 176.300 0.137 0.000 0.980 321 R CA -0.126 56.029 56.100 0.091 0.000 0.966 321 R CB 1.548 31.900 30.300 0.087 0.000 1.106 321 R HN 0.502 nan 8.270 nan 0.000 0.480 322 S N 1.297 117.068 115.700 0.117 0.000 2.546 322 S HA 0.627 5.090 4.470 -0.012 0.000 0.272 322 S C -0.083 174.585 174.600 0.114 0.000 1.140 322 S CA -0.419 57.863 58.200 0.137 0.000 0.920 322 S CB 1.643 64.881 63.200 0.063 0.000 1.083 322 S HN 1.252 nan 8.310 nan 0.000 0.476 323 G N 1.431 110.311 108.800 0.133 0.000 2.270 323 G HA2 -0.150 3.803 3.960 -0.012 0.000 0.224 323 G HA3 -0.150 3.803 3.960 -0.012 0.000 0.224 323 G C -0.360 174.613 174.900 0.122 0.000 1.079 323 G CA -0.424 44.744 45.100 0.113 0.000 0.807 323 G HN 0.865 nan 8.290 nan 0.000 0.492 324 I N 1.526 122.176 120.570 0.134 0.000 2.301 324 I HA 0.244 4.407 4.170 -0.012 0.000 0.292 324 I C -2.006 174.201 176.117 0.150 0.000 1.046 324 I CA -2.159 59.225 61.300 0.141 0.000 1.282 324 I CB 1.477 39.552 38.000 0.125 0.000 1.409 324 I HN -0.066 nan 8.210 nan 0.000 0.484 325 P HA 0.190 nan 4.420 nan 0.000 0.285 325 P C -0.363 177.062 177.300 0.207 0.000 1.259 325 P CA -0.376 62.818 63.100 0.155 0.000 0.794 325 P CB 0.787 32.559 31.700 0.119 0.000 0.940 326 I N 3.916 124.582 120.570 0.160 0.000 2.191 326 I HA 0.071 4.234 4.170 -0.012 0.000 0.289 326 I C 0.090 176.265 176.117 0.096 0.000 1.141 326 I CA -0.296 61.108 61.300 0.174 0.000 1.430 326 I CB -0.843 37.239 38.000 0.136 0.000 1.497 326 I HN 0.058 nan 8.210 nan 0.000 0.636 327 V N 1.385 121.375 119.914 0.127 0.000 2.370 327 V HA 0.394 4.507 4.120 -0.012 0.000 0.283 327 V C 1.220 177.368 176.094 0.090 0.000 1.023 327 V CA -0.573 61.741 62.300 0.022 0.000 0.857 327 V CB 0.882 32.635 31.823 -0.117 0.000 0.985 327 V HN 0.528 nan 8.190 nan 0.000 0.443 328 T N 1.668 116.261 114.554 0.065 0.000 2.777 328 T HA -0.123 4.220 4.350 -0.012 0.000 0.266 328 T C 1.186 176.037 174.700 0.251 0.000 1.040 328 T CA 1.663 63.899 62.100 0.226 0.000 1.141 328 T CB -0.064 68.865 68.868 0.103 0.000 0.868 328 T HN 0.687 nan 8.240 nan 0.000 0.444 329 S N 2.498 118.206 115.700 0.013 0.000 3.036 329 S HA 0.241 4.704 4.470 -0.012 0.000 0.301 329 S C -1.650 172.704 174.600 -0.409 0.000 1.205 329 S CA -1.811 56.304 58.200 -0.142 0.000 0.999 329 S CB 0.359 63.503 63.200 -0.094 0.000 1.337 329 S HN 0.041 nan 8.310 nan 0.000 0.515 330 P HA -0.153 nan 4.420 nan 0.000 0.216 330 P C -0.434 176.274 177.300 -0.986 0.000 1.167 330 P CA 1.493 63.724 63.100 -1.449 0.000 0.914 330 P CB -0.054 30.782 31.700 -1.439 0.000 0.793 331 Y N -0.813 119.273 120.300 -0.357 0.000 2.299 331 Y HA 0.411 4.954 4.550 -0.012 0.000 0.326 331 Y C 1.169 176.912 175.900 -0.261 0.000 1.164 331 Y CA -0.831 57.101 58.100 -0.280 0.000 1.234 331 Y CB -0.097 38.239 38.460 -0.207 0.000 1.219 331 Y HN -0.016 nan 8.280 nan 0.000 0.497 332 Q N 2.199 121.905 119.800 -0.157 0.000 2.195 332 Q HA 0.694 5.027 4.340 -0.012 0.000 0.250 332 Q C -1.053 174.744 176.000 -0.339 0.000 0.988 332 Q CA -0.932 54.715 55.803 -0.259 0.000 0.911 332 Q CB 2.271 30.805 28.738 -0.339 0.000 1.258 332 Q HN 0.636 nan 8.270 nan 0.000 0.475 333 I N 1.695 122.031 120.570 -0.390 0.000 2.493 333 I HA 0.256 4.419 4.170 -0.012 0.000 0.279 333 I C -1.049 174.811 176.117 -0.428 0.000 1.045 333 I CA -0.429 60.636 61.300 -0.392 0.000 1.106 333 I CB 0.939 38.776 38.000 -0.272 0.000 1.216 333 I HN 0.554 nan 8.210 nan 0.000 0.459 334 H N 5.164 124.113 119.070 -0.201 0.000 2.487 334 H HA 0.320 4.868 4.556 -0.012 0.000 0.333 334 H C -0.599 174.618 175.328 -0.185 0.000 1.114 334 H CA -0.163 55.867 56.048 -0.029 0.000 1.310 334 H CB 1.438 31.378 29.762 0.297 0.000 1.462 334 H HN 0.411 nan 8.280 nan 0.000 0.516 335 F N 1.179 121.285 119.950 0.259 0.000 2.963 335 F HA 0.088 4.608 4.527 -0.011 0.000 0.321 335 F C 1.447 177.337 175.800 0.150 0.000 1.234 335 F CA -0.285 57.818 58.000 0.172 0.000 1.296 335 F CB 0.447 39.515 39.000 0.113 0.000 0.981 335 F HN 0.592 nan 8.300 nan 0.000 0.507 336 T N -4.124 110.599 114.554 0.282 0.000 3.022 336 T HA 0.080 4.423 4.350 -0.012 0.000 0.250 336 T C 1.427 176.229 174.700 0.170 0.000 1.060 336 T CA 0.207 62.407 62.100 0.167 0.000 1.013 336 T CB 0.008 68.915 68.868 0.064 0.000 0.982 336 T HN 0.141 nan 8.240 nan 0.000 0.508 337 K N 1.662 122.204 120.400 0.237 0.000 2.387 337 K HA 0.160 4.473 4.320 -0.012 0.000 0.198 337 K C -0.145 176.679 176.600 0.372 0.000 1.022 337 K CA 0.072 56.605 56.287 0.410 0.000 1.128 337 K CB 0.516 33.130 32.500 0.189 0.000 0.853 337 K HN 0.333 nan 8.250 nan 0.000 0.523 338 T N 2.929 117.649 114.554 0.276 0.000 2.837 338 T HA 0.264 4.607 4.350 -0.012 0.000 0.285 338 T C -2.538 172.281 174.700 0.199 0.000 0.984 338 T CA -1.830 60.403 62.100 0.220 0.000 1.049 338 T CB 1.633 70.693 68.868 0.320 0.000 0.947 338 T HN -0.117 nan 8.240 nan 0.000 0.472 339 P HA 0.125 nan 4.420 nan 0.000 0.268 339 P C 0.466 177.900 177.300 0.222 0.000 1.208 339 P CA -0.266 62.979 63.100 0.242 0.000 0.777 339 P CB 0.508 32.428 31.700 0.368 0.000 0.875 340 K N 1.048 121.433 120.400 -0.024 0.000 2.414 340 K HA 0.212 4.525 4.320 -0.012 0.000 0.204 340 K C -0.512 175.773 176.600 -0.524 0.000 1.026 340 K CA 0.089 56.202 56.287 -0.289 0.000 1.108 340 K CB 0.281 32.512 32.500 -0.449 0.000 0.855 340 K HN 0.478 nan 8.250 nan 0.000 0.517 341 Y N -0.220 120.205 120.300 0.208 0.000 2.588 341 Y HA 0.447 4.991 4.550 -0.011 0.000 0.343 341 Y C -0.020 175.972 175.900 0.153 0.000 1.065 341 Y CA -1.911 56.282 58.100 0.156 0.000 1.038 341 Y CB 1.230 39.767 38.460 0.127 0.000 1.297 341 Y HN -0.046 nan 8.280 nan 0.000 0.467 342 F N -1.096 118.841 119.950 -0.022 0.000 2.691 342 F HA 0.960 5.480 4.527 -0.012 0.000 0.334 342 F C -1.576 174.193 175.800 -0.050 0.000 1.107 342 F CA -1.567 56.328 58.000 -0.175 0.000 0.991 342 F CB 1.527 40.164 39.000 -0.605 0.000 1.400 342 F HN 0.120 nan 8.300 nan 0.000 0.503 343 K N 1.123 121.474 120.400 -0.081 0.000 2.413 343 K HA 0.452 4.765 4.320 -0.012 0.000 0.257 343 K C -2.959 173.392 176.600 -0.415 0.000 0.946 343 K CA -2.053 54.033 56.287 -0.336 0.000 0.823 343 K CB 1.465 33.842 32.500 -0.205 0.000 1.109 343 K HN 0.220 nan 8.250 nan 0.000 0.427 344 P HA 0.125 nan 4.420 nan 0.000 0.269 344 P C 0.386 177.503 177.300 -0.305 0.000 1.252 344 P CA 0.316 63.157 63.100 -0.431 0.000 0.780 344 P CB 0.633 32.067 31.700 -0.443 0.000 0.829 345 G N 2.251 110.987 108.800 -0.107 0.000 2.168 345 G HA2 -0.142 3.811 3.960 -0.012 0.000 0.197 345 G HA3 -0.142 3.811 3.960 -0.012 0.000 0.197 345 G C -0.137 174.697 174.900 -0.109 0.000 0.997 345 G CA -0.376 44.685 45.100 -0.064 0.000 0.658 345 G HN 0.456 nan 8.290 nan 0.000 0.513 346 M N -0.903 118.592 119.600 -0.174 0.000 2.667 346 M HA 0.516 4.989 4.480 -0.012 0.000 0.286 346 M C -3.076 173.048 176.300 -0.292 0.000 1.270 346 M CA -2.186 52.928 55.300 -0.309 0.000 0.826 346 M CB 1.386 33.651 32.600 -0.558 0.000 1.743 346 M HN -0.141 nan 8.290 nan 0.000 0.460 347 P HA 0.172 nan 4.420 nan 0.000 0.271 347 P C -1.394 175.976 177.300 0.117 0.000 1.216 347 P CA 0.099 63.156 63.100 -0.072 0.000 0.776 347 P CB 0.269 31.973 31.700 0.006 0.000 0.881 348 F N 2.781 122.719 119.950 -0.020 0.000 2.427 348 F HA 0.300 4.820 4.527 -0.012 0.000 0.348 348 F C -0.259 175.562 175.800 0.035 0.000 1.125 348 F CA -1.241 56.783 58.000 0.039 0.000 0.989 348 F CB 0.587 39.573 39.000 -0.023 0.000 1.165 348 F HN 0.160 nan 8.300 nan 0.000 0.442 349 D N 5.429 125.705 120.400 -0.206 0.000 2.351 349 D HA 0.320 4.953 4.640 -0.012 0.000 0.251 349 D C -0.784 175.228 176.300 -0.480 0.000 1.137 349 D CA 0.354 54.197 54.000 -0.261 0.000 0.879 349 D CB 1.232 41.933 40.800 -0.165 0.000 1.181 349 D HN 0.375 nan 8.370 nan 0.000 0.448 350 L N 3.127 124.182 121.223 -0.279 0.000 2.298 350 L HA 0.311 4.644 4.340 -0.012 0.000 0.284 350 L C -0.202 176.606 176.870 -0.103 0.000 1.013 350 L CA -0.356 54.361 54.840 -0.206 0.000 0.824 350 L CB 1.358 43.371 42.059 -0.077 0.000 1.221 350 L HN 0.196 nan 8.230 nan 0.000 0.418 351 M N 4.465 124.026 119.600 -0.066 0.000 3.234 351 M HA 0.270 4.743 4.480 -0.012 0.000 0.211 351 M C -0.327 175.989 176.300 0.027 0.000 1.149 351 M CA -0.750 54.528 55.300 -0.036 0.000 1.050 351 M CB 0.083 32.646 32.600 -0.063 0.000 1.281 351 M HN 0.091 nan 8.290 nan 0.000 0.574 352 V N 1.118 121.024 119.914 -0.013 0.000 3.098 352 V HA -0.119 3.994 4.120 -0.012 0.000 0.298 352 V C 0.072 176.185 176.094 0.032 0.000 1.200 352 V CA 0.482 62.714 62.300 -0.113 0.000 1.321 352 V CB -0.066 31.635 31.823 -0.203 0.000 0.947 352 V HN 0.559 nan 8.190 nan 0.000 0.513 353 F N 3.953 123.816 119.950 -0.144 0.000 2.552 353 F HA 0.582 5.102 4.527 -0.012 0.000 0.369 353 F C -0.249 175.548 175.800 -0.004 0.000 1.112 353 F CA -0.878 57.106 58.000 -0.026 0.000 1.129 353 F CB 0.832 39.869 39.000 0.062 0.000 1.360 353 F HN 0.239 nan 8.300 nan 0.000 0.473 354 V N 4.007 123.637 119.914 -0.472 0.000 2.614 354 V HA 0.461 4.574 4.120 -0.012 0.000 0.291 354 V C 0.210 175.908 176.094 -0.661 0.000 1.049 354 V CA -0.104 61.904 62.300 -0.485 0.000 1.038 354 V CB 1.112 32.750 31.823 -0.309 0.000 0.980 354 V HN 0.784 nan 8.190 nan 0.000 0.481 355 T N 1.405 115.676 114.554 -0.471 0.000 2.893 355 T HA 0.453 4.796 4.350 -0.012 0.000 0.293 355 T C -0.266 174.368 174.700 -0.110 0.000 1.027 355 T CA -0.963 60.956 62.100 -0.301 0.000 0.988 355 T CB 1.378 70.132 68.868 -0.189 0.000 1.043 355 T HN 0.490 nan 8.240 nan 0.000 0.461 356 N N 2.254 120.946 118.700 -0.014 0.000 2.207 356 N HA 0.126 4.859 4.740 -0.012 0.000 0.223 356 N C -1.663 173.822 175.510 -0.041 0.000 1.339 356 N CA -1.338 51.721 53.050 0.015 0.000 0.889 356 N CB 0.227 38.794 38.487 0.132 0.000 1.128 356 N HN 0.393 nan 8.380 nan 0.000 0.456 357 P HA -0.070 nan 4.420 nan 0.000 0.221 357 P C 0.500 177.832 177.300 0.054 0.000 1.150 357 P CA 1.056 64.116 63.100 -0.067 0.000 0.800 357 P CB 0.121 31.761 31.700 -0.100 0.000 0.787 358 D N -1.433 119.031 120.400 0.106 0.000 2.178 358 D HA -0.041 4.592 4.640 -0.012 0.000 0.202 358 D C 1.664 178.031 176.300 0.110 0.000 0.974 358 D CA 1.787 55.856 54.000 0.115 0.000 0.841 358 D CB -0.870 40.005 40.800 0.125 0.000 0.953 358 D HN 0.288 nan 8.370 nan 0.000 0.478 359 G N -0.372 108.498 108.800 0.117 0.000 3.211 359 G HA2 -0.151 3.802 3.960 -0.012 0.000 0.202 359 G HA3 -0.151 3.802 3.960 -0.012 0.000 0.202 359 G C 0.241 175.242 174.900 0.168 0.000 1.035 359 G CA 0.159 45.349 45.100 0.149 0.000 0.846 359 G HN 0.571 nan 8.290 nan 0.000 0.464 360 S N 2.633 118.414 115.700 0.134 0.000 2.572 360 S HA 0.559 5.022 4.470 -0.012 0.000 0.279 360 S C -2.111 172.547 174.600 0.097 0.000 1.341 360 S CA -0.785 57.496 58.200 0.135 0.000 1.043 360 S CB 1.528 64.794 63.200 0.111 0.000 0.887 360 S HN 0.413 nan 8.310 nan 0.000 0.516 361 P HA 0.279 nan 4.420 nan 0.000 0.271 361 P C -0.348 176.966 177.300 0.024 0.000 1.218 361 P CA -0.296 62.821 63.100 0.027 0.000 0.780 361 P CB 0.482 32.301 31.700 0.199 0.000 0.901 362 A N 2.850 125.638 122.820 -0.054 0.000 2.296 362 A HA 0.460 4.773 4.320 -0.012 0.000 0.264 362 A C -0.910 176.713 177.584 0.066 0.000 1.097 362 A CA -0.054 51.977 52.037 -0.009 0.000 0.811 362 A CB 0.070 18.991 19.000 -0.131 0.000 1.072 362 A HN 0.639 nan 8.150 nan 0.000 0.495 363 Y N -0.736 119.517 120.300 -0.079 0.000 2.504 363 Y HA 0.492 5.035 4.550 -0.011 0.000 0.344 363 Y C 0.478 176.324 175.900 -0.091 0.000 1.023 363 Y CA -0.525 57.536 58.100 -0.066 0.000 1.020 363 Y CB 1.435 39.881 38.460 -0.024 0.000 1.282 363 Y HN 0.883 nan 8.280 nan 0.000 0.454 364 R N 1.964 122.009 120.500 -0.757 0.000 3.416 364 R HA -0.146 4.187 4.340 -0.012 0.000 0.263 364 R C -1.314 174.822 176.300 -0.272 0.000 1.053 364 R CA 0.864 56.667 56.100 -0.494 0.000 0.705 364 R CB -1.779 28.381 30.300 -0.233 0.000 1.124 364 R HN 0.285 nan 8.270 nan 0.000 0.444 365 V N 1.215 120.946 119.914 -0.306 0.000 2.325 365 V HA 0.394 4.507 4.120 -0.012 0.000 0.280 365 V C -1.959 173.973 176.094 -0.269 0.000 1.016 365 V CA -2.310 59.794 62.300 -0.327 0.000 0.818 365 V CB 1.491 32.994 31.823 -0.534 0.000 1.019 365 V HN 0.015 nan 8.190 nan 0.000 0.434 366 P HA 0.132 nan 4.420 nan 0.000 0.265 366 P C -0.647 176.566 177.300 -0.146 0.000 1.187 366 P CA 0.531 63.541 63.100 -0.150 0.000 0.766 366 P CB 1.018 32.652 31.700 -0.109 0.000 0.820 367 V N -0.991 118.852 119.914 -0.118 0.000 2.925 367 V HA 0.932 5.045 4.120 -0.012 0.000 0.311 367 V C -0.819 175.239 176.094 -0.060 0.000 1.104 367 V CA -1.246 60.998 62.300 -0.094 0.000 0.954 367 V CB 1.770 33.527 31.823 -0.110 0.000 1.022 367 V HN 0.743 nan 8.190 nan 0.000 0.427 368 A N 2.912 125.710 122.820 -0.037 0.000 2.469 368 A HA 0.915 5.228 4.320 -0.012 0.000 0.299 368 A C -0.300 177.284 177.584 0.000 0.000 1.098 368 A CA -0.819 51.206 52.037 -0.020 0.000 0.737 368 A CB 1.834 20.822 19.000 -0.020 0.000 1.312 368 A HN 1.421 nan 8.150 nan 0.000 0.414 369 V N 1.186 121.104 119.914 0.006 0.000 3.287 369 V HA -0.040 4.073 4.120 -0.012 0.000 0.306 369 V C 1.920 178.024 176.094 0.018 0.000 1.103 369 V CA 0.961 63.273 62.300 0.019 0.000 1.159 369 V CB 0.963 32.794 31.823 0.013 0.000 1.036 369 V HN 1.147 nan 8.190 nan 0.000 0.487 370 Q N 2.250 122.064 119.800 0.024 0.000 2.020 370 Q HA 0.002 4.335 4.340 -0.012 0.000 0.202 370 Q C 1.093 177.099 176.000 0.011 0.000 0.982 370 Q CA 1.862 57.676 55.803 0.018 0.000 0.838 370 Q CB -0.700 28.049 28.738 0.018 0.000 0.899 370 Q HN 0.949 nan 8.270 nan 0.000 0.423 371 G N -1.114 107.692 108.800 0.010 0.000 2.583 371 G HA2 0.343 4.296 3.960 -0.012 0.000 0.280 371 G HA3 0.343 4.296 3.960 -0.012 0.000 0.280 371 G C -0.973 173.931 174.900 0.006 0.000 1.376 371 G CA -0.215 44.890 45.100 0.008 0.000 1.043 371 G HN 0.297 nan 8.290 nan 0.000 0.538 372 E N -0.270 119.934 120.200 0.006 0.000 2.240 372 E HA -0.146 4.197 4.350 -0.012 0.000 0.194 372 E C 0.250 176.849 176.600 -0.002 0.000 1.385 372 E CA 0.638 57.039 56.400 0.002 0.000 0.686 372 E CB -0.798 28.902 29.700 0.001 0.000 1.125 372 E HN 0.545 nan 8.360 nan 0.000 0.359 373 D N -0.530 119.869 120.400 -0.002 0.000 2.228 373 D HA -0.136 4.497 4.640 -0.012 0.000 0.203 373 D C 1.768 178.063 176.300 -0.009 0.000 0.988 373 D CA 1.828 55.825 54.000 -0.005 0.000 0.864 373 D CB -0.090 40.708 40.800 -0.004 0.000 0.928 373 D HN 0.480 nan 8.370 nan 0.000 0.469 374 T N -0.338 114.211 114.554 -0.009 0.000 2.867 374 T HA -0.086 4.257 4.350 -0.012 0.000 0.268 374 T C 0.981 175.671 174.700 -0.016 0.000 1.057 374 T CA 0.187 62.279 62.100 -0.012 0.000 1.136 374 T CB -0.172 68.690 68.868 -0.010 0.000 0.874 374 T HN -0.083 nan 8.240 nan 0.000 0.466 375 V N 2.638 122.543 119.914 -0.015 0.000 2.655 375 V HA 0.293 4.406 4.120 -0.012 0.000 0.300 375 V C -0.241 175.838 176.094 -0.025 0.000 1.044 375 V CA 0.208 62.496 62.300 -0.019 0.000 1.095 375 V CB 1.090 32.904 31.823 -0.015 0.000 0.952 375 V HN 0.526 nan 8.190 nan 0.000 0.485 376 Q N 3.460 123.240 119.800 -0.033 0.000 2.501 376 Q HA 0.566 4.899 4.340 -0.012 0.000 0.288 376 Q C -1.361 174.606 176.000 -0.055 0.000 1.051 376 Q CA -0.589 55.188 55.803 -0.045 0.000 0.788 376 Q CB 2.661 31.371 28.738 -0.046 0.000 1.469 376 Q HN 0.724 nan 8.270 nan 0.000 0.416 377 S N 0.816 116.474 115.700 -0.071 0.000 2.599 377 S HA 0.635 5.098 4.470 -0.012 0.000 0.287 377 S C -1.479 173.055 174.600 -0.110 0.000 1.105 377 S CA -0.663 57.486 58.200 -0.086 0.000 0.899 377 S CB 1.690 64.836 63.200 -0.089 0.000 1.100 377 S HN 0.441 nan 8.310 nan 0.000 0.482 378 L N 2.380 123.530 121.223 -0.122 0.000 2.362 378 L HA 0.567 4.900 4.340 -0.012 0.000 0.275 378 L C -0.330 176.421 176.870 -0.197 0.000 0.998 378 L CA -0.209 54.536 54.840 -0.159 0.000 0.820 378 L CB 1.460 43.436 42.059 -0.139 0.000 1.270 378 L HN 0.685 nan 8.230 nan 0.000 0.415 379 T N 4.455 118.842 114.554 -0.279 0.000 2.940 379 T HA 0.203 4.546 4.350 -0.012 0.000 0.309 379 T C 0.215 174.700 174.700 -0.359 0.000 1.056 379 T CA -0.000 61.902 62.100 -0.330 0.000 1.137 379 T CB 0.521 69.124 68.868 -0.442 0.000 0.976 379 T HN 0.557 nan 8.240 nan 0.000 0.547 380 Q N 0.684 120.371 119.800 -0.188 0.000 2.193 380 Q HA 0.458 4.791 4.340 -0.012 0.000 0.246 380 Q C 1.627 177.699 176.000 0.121 0.000 0.959 380 Q CA -0.752 55.016 55.803 -0.058 0.000 0.904 380 Q CB 0.798 29.524 28.738 -0.019 0.000 1.238 380 Q HN 0.851 nan 8.270 nan 0.000 0.469 381 G N 0.345 109.303 108.800 0.263 0.000 2.708 381 G HA2 -0.164 3.789 3.960 -0.012 0.000 0.210 381 G HA3 -0.164 3.789 3.960 -0.012 0.000 0.210 381 G C 0.143 175.177 174.900 0.222 0.000 1.141 381 G CA 0.448 45.778 45.100 0.384 0.000 0.788 381 G HN 0.505 nan 8.290 nan 0.000 0.531 382 D N -0.663 119.832 120.400 0.158 0.000 2.407 382 D HA 0.216 4.849 4.640 -0.012 0.000 0.208 382 D C 1.725 178.129 176.300 0.174 0.000 1.083 382 D CA 0.663 54.744 54.000 0.135 0.000 0.844 382 D CB 0.339 41.191 40.800 0.086 0.000 0.967 382 D HN 0.278 nan 8.370 nan 0.000 0.506 383 G N 0.406 109.279 108.800 0.123 0.000 2.165 383 G HA2 -0.170 3.783 3.960 -0.012 0.000 0.226 383 G HA3 -0.170 3.783 3.960 -0.012 0.000 0.226 383 G C -0.186 174.777 174.900 0.105 0.000 1.035 383 G CA 0.021 45.161 45.100 0.067 0.000 0.744 383 G HN 0.250 nan 8.290 nan 0.000 0.501 384 V N -0.427 119.526 119.914 0.066 0.000 2.653 384 V HA 0.770 4.883 4.120 -0.012 0.000 0.298 384 V C 0.383 176.456 176.094 -0.035 0.000 1.097 384 V CA -0.181 62.147 62.300 0.046 0.000 0.908 384 V CB 1.316 33.187 31.823 0.081 0.000 1.024 384 V HN 1.296 nan 8.190 nan 0.000 0.435 385 A N 4.326 127.106 122.820 -0.066 0.000 2.580 385 A HA 0.993 5.306 4.320 -0.012 0.000 0.275 385 A C -0.447 177.087 177.584 -0.083 0.000 1.321 385 A CA -0.575 51.409 52.037 -0.089 0.000 0.924 385 A CB 1.093 20.027 19.000 -0.110 0.000 1.512 385 A HN 0.585 nan 8.150 nan 0.000 0.492 386 K N 0.253 120.602 120.400 -0.084 0.000 2.559 386 K HA 0.650 4.963 4.320 -0.012 0.000 0.249 386 K C -1.749 174.808 176.600 -0.071 0.000 0.958 386 K CA 0.087 56.326 56.287 -0.080 0.000 0.901 386 K CB 0.260 32.713 32.500 -0.078 0.000 1.124 386 K HN 0.574 nan 8.250 nan 0.000 0.437 387 L N 2.085 123.267 121.223 -0.069 0.000 2.333 387 L HA 0.692 5.025 4.340 -0.012 0.000 0.263 387 L C -0.659 176.177 176.870 -0.057 0.000 1.014 387 L CA -0.661 54.146 54.840 -0.054 0.000 0.820 387 L CB 2.296 44.331 42.059 -0.039 0.000 1.352 387 L HN 0.902 nan 8.230 nan 0.000 0.421 388 S N 1.887 117.565 115.700 -0.036 0.000 2.596 388 S HA 0.838 5.301 4.470 -0.012 0.000 0.270 388 S C -1.100 173.496 174.600 -0.006 0.000 1.155 388 S CA -0.724 57.462 58.200 -0.023 0.000 0.827 388 S CB 2.291 65.479 63.200 -0.019 0.000 1.130 388 S HN 0.561 nan 8.310 nan 0.000 0.467 389 I N -1.551 119.026 120.570 0.011 0.000 2.787 389 I HA 0.531 4.694 4.170 -0.012 0.000 0.294 389 I C -1.073 175.027 176.117 -0.029 0.000 1.365 389 I CA -1.060 60.235 61.300 -0.009 0.000 1.029 389 I CB 1.669 39.665 38.000 -0.007 0.000 1.313 389 I HN 0.706 nan 8.210 nan 0.000 0.431 390 N N 2.480 121.131 118.700 -0.080 0.000 2.492 390 N HA 0.322 5.055 4.740 -0.012 0.000 0.262 390 N C -0.777 174.608 175.510 -0.208 0.000 1.202 390 N CA 0.006 52.973 53.050 -0.138 0.000 0.926 390 N CB 0.722 39.106 38.487 -0.171 0.000 1.078 390 N HN 0.661 nan 8.380 nan 0.000 0.454 391 T N 1.961 116.406 114.554 -0.182 0.000 2.771 391 T HA 0.180 4.523 4.350 -0.012 0.000 0.281 391 T C -0.197 174.408 174.700 -0.158 0.000 0.982 391 T CA -0.619 61.381 62.100 -0.167 0.000 0.978 391 T CB 0.519 69.355 68.868 -0.054 0.000 0.930 391 T HN 0.356 nan 8.240 nan 0.000 0.447 392 H N 2.985 122.059 119.070 0.006 0.000 2.771 392 H HA 0.109 4.658 4.556 -0.013 0.000 0.364 392 H C -2.050 173.302 175.328 0.040 0.000 1.133 392 H CA -1.798 54.262 56.048 0.019 0.000 1.423 392 H CB 0.345 30.117 29.762 0.016 0.000 1.425 392 H HN 0.299 nan 8.280 nan 0.000 0.606 393 P HA -0.053 nan 4.420 nan 0.000 0.251 393 P C -0.465 176.903 177.300 0.113 0.000 1.624 393 P CA 0.351 63.517 63.100 0.109 0.000 0.907 393 P CB -0.478 31.287 31.700 0.108 0.000 1.867 394 S N -1.006 114.772 115.700 0.131 0.000 2.482 394 S HA 0.274 4.737 4.470 -0.012 0.000 0.303 394 S C 0.670 175.328 174.600 0.097 0.000 1.091 394 S CA -0.814 57.456 58.200 0.117 0.000 1.057 394 S CB 1.588 64.865 63.200 0.128 0.000 1.031 394 S HN 0.064 nan 8.310 nan 0.000 0.485 395 Q N 0.933 120.767 119.800 0.057 0.000 2.387 395 Q HA 0.064 4.397 4.340 -0.012 0.000 0.211 395 Q C -0.019 176.017 176.000 0.059 0.000 0.952 395 Q CA 0.258 56.064 55.803 0.004 0.000 0.957 395 Q CB -0.119 28.625 28.738 0.011 0.000 1.002 395 Q HN 0.658 nan 8.270 nan 0.000 0.502 396 K N 2.358 122.839 120.400 0.135 0.000 2.292 396 K HA 0.191 4.504 4.320 -0.012 0.000 0.290 396 K C -2.445 174.296 176.600 0.234 0.000 1.083 396 K CA -1.825 54.547 56.287 0.141 0.000 0.918 396 K CB 0.630 33.189 32.500 0.099 0.000 1.089 396 K HN -0.190 nan 8.250 nan 0.000 0.473 397 P HA -0.179 nan 4.420 nan 0.000 0.267 397 P C -0.975 176.365 177.300 0.067 0.000 1.175 397 P CA 0.394 63.617 63.100 0.205 0.000 0.763 397 P CB 0.404 32.166 31.700 0.103 0.000 0.795 398 L N 2.319 123.496 121.223 -0.077 0.000 2.276 398 L HA 0.274 4.607 4.340 -0.012 0.000 0.286 398 L C 0.259 177.017 176.870 -0.187 0.000 1.024 398 L CA -0.243 54.424 54.840 -0.288 0.000 0.826 398 L CB 0.980 42.570 42.059 -0.781 0.000 1.211 398 L HN 0.278 nan 8.230 nan 0.000 0.422 399 S N 4.655 120.282 115.700 -0.121 0.000 2.422 399 S HA 0.568 5.031 4.470 -0.012 0.000 0.298 399 S C -0.373 174.172 174.600 -0.092 0.000 1.118 399 S CA -0.463 57.681 58.200 -0.093 0.000 1.083 399 S CB 0.178 63.346 63.200 -0.054 0.000 0.971 399 S HN 0.370 nan 8.310 nan 0.000 0.478 400 I N 4.424 124.924 120.570 -0.117 0.000 2.354 400 I HA 0.268 4.431 4.170 -0.012 0.000 0.286 400 I C 0.082 176.170 176.117 -0.048 0.000 1.007 400 I CA -0.008 61.235 61.300 -0.095 0.000 1.167 400 I CB 1.913 39.811 38.000 -0.170 0.000 1.320 400 I HN 0.408 nan 8.210 nan 0.000 0.458 401 T N 5.655 120.217 114.554 0.014 0.000 3.253 401 T HA 0.309 4.652 4.350 -0.012 0.000 0.391 401 T C 0.157 174.913 174.700 0.093 0.000 1.527 401 T CA -0.404 61.730 62.100 0.057 0.000 1.268 401 T CB 0.192 69.079 68.868 0.032 0.000 1.126 401 T HN 0.138 nan 8.240 nan 0.000 0.620 402 V N 3.746 123.767 119.914 0.179 0.000 2.763 402 V HA 0.244 4.357 4.120 -0.012 0.000 0.306 402 V C 0.678 176.818 176.094 0.077 0.000 1.059 402 V CA 0.065 62.454 62.300 0.148 0.000 1.138 402 V CB 0.372 32.326 31.823 0.217 0.000 0.940 402 V HN 0.634 nan 8.190 nan 0.000 0.489 403 R N 1.897 122.418 120.500 0.035 0.000 2.561 403 R HA 0.417 4.750 4.340 -0.012 0.000 0.297 403 R C -0.379 175.916 176.300 -0.008 0.000 0.969 403 R CA -0.558 55.550 56.100 0.015 0.000 0.879 403 R CB 1.935 32.244 30.300 0.015 0.000 1.178 403 R HN 0.741 nan 8.270 nan 0.000 0.445 404 T N 1.533 116.081 114.554 -0.011 0.000 2.884 404 T HA 0.133 4.476 4.350 -0.012 0.000 0.298 404 T C 0.364 175.055 174.700 -0.015 0.000 0.998 404 T CA -0.052 62.029 62.100 -0.031 0.000 1.124 404 T CB 0.377 69.243 68.868 -0.004 0.000 0.931 404 T HN 0.371 nan 8.240 nan 0.000 0.531 405 K N 3.546 123.919 120.400 -0.044 0.000 2.792 405 K HA 0.186 4.499 4.320 -0.012 0.000 0.207 405 K C 0.076 176.654 176.600 -0.037 0.000 1.103 405 K CA -0.473 55.796 56.287 -0.030 0.000 1.048 405 K CB 0.641 33.120 32.500 -0.035 0.000 0.777 405 K HN 0.424 nan 8.250 nan 0.000 0.468 406 K N 2.252 122.628 120.400 -0.041 0.000 2.349 406 K HA 0.111 4.424 4.320 -0.012 0.000 0.288 406 K C 0.212 176.821 176.600 0.015 0.000 1.058 406 K CA 0.230 56.494 56.287 -0.038 0.000 0.953 406 K CB 0.677 33.124 32.500 -0.089 0.000 0.997 406 K HN 0.237 nan 8.250 nan 0.000 0.477 407 Q N 2.047 121.847 119.800 0.000 0.000 3.026 407 Q HA -0.104 4.229 4.340 -0.012 0.000 0.195 407 Q C 0.206 176.219 176.000 0.022 0.000 1.160 407 Q CA 0.714 56.521 55.803 0.007 0.000 1.225 407 Q CB 0.238 28.975 28.738 -0.003 0.000 1.328 407 Q HN 0.679 nan 8.270 nan 0.000 0.696 408 E N -2.544 117.661 120.200 0.010 0.000 4.129 408 E HA -0.254 4.089 4.350 -0.012 0.000 0.360 408 E C -0.951 175.644 176.600 -0.009 0.000 0.598 408 E CA 0.756 57.159 56.400 0.005 0.000 1.308 408 E CB -0.779 28.933 29.700 0.021 0.000 1.777 408 E HN 0.223 nan 8.360 nan 0.000 0.397 409 L N -0.497 120.728 121.223 0.004 0.000 2.250 409 L HA 0.541 4.874 4.340 -0.012 0.000 0.252 409 L C 0.246 177.114 176.870 -0.004 0.000 1.054 409 L CA -0.275 54.556 54.840 -0.014 0.000 0.856 409 L CB 1.538 43.596 42.059 -0.003 0.000 1.443 409 L HN 0.100 nan 8.230 nan 0.000 0.427 410 S N -1.722 113.975 115.700 -0.006 0.000 2.718 410 S HA 0.457 4.920 4.470 -0.012 0.000 0.300 410 S C 0.061 174.665 174.600 0.007 0.000 1.117 410 S CA -0.718 57.481 58.200 -0.001 0.000 1.002 410 S CB 1.310 64.507 63.200 -0.005 0.000 1.092 410 S HN 0.498 nan 8.310 nan 0.000 0.542 411 E N 0.213 120.416 120.200 0.005 0.000 2.357 411 E HA 0.168 4.511 4.350 -0.012 0.000 0.194 411 E C 0.931 177.534 176.600 0.006 0.000 1.177 411 E CA 0.299 56.703 56.400 0.007 0.000 0.998 411 E CB -0.284 29.418 29.700 0.003 0.000 1.106 411 E HN 0.697 nan 8.360 nan 0.000 0.470 412 A N -0.022 122.803 122.820 0.007 0.000 2.048 412 A HA 0.102 4.415 4.320 -0.012 0.000 0.197 412 A C 1.648 179.247 177.584 0.025 0.000 1.486 412 A CA -0.175 51.866 52.037 0.007 0.000 1.029 412 A CB 0.433 19.429 19.000 -0.007 0.000 1.101 412 A HN 0.047 nan 8.150 nan 0.000 0.470 413 E N 0.511 120.730 120.200 0.032 0.000 2.479 413 E HA 0.029 4.372 4.350 -0.012 0.000 0.193 413 E C -0.308 176.291 176.600 -0.002 0.000 1.049 413 E CA -0.024 56.401 56.400 0.043 0.000 0.870 413 E CB 0.201 29.916 29.700 0.025 0.000 0.944 413 E HN 0.419 nan 8.360 nan 0.000 0.492 414 Q N 0.821 120.631 119.800 0.017 0.000 2.307 414 Q HA 0.318 4.651 4.340 -0.012 0.000 0.259 414 Q C -0.284 175.728 176.000 0.020 0.000 0.998 414 Q CA -0.170 55.656 55.803 0.038 0.000 0.923 414 Q CB 1.151 29.917 28.738 0.047 0.000 1.196 414 Q HN 0.089 nan 8.270 nan 0.000 0.416 415 A N 3.092 125.919 122.820 0.012 0.000 2.386 415 A HA 0.582 4.895 4.320 -0.012 0.000 0.248 415 A C 0.407 177.989 177.584 -0.004 0.000 1.082 415 A CA 0.000 52.029 52.037 -0.013 0.000 0.789 415 A CB 0.355 19.323 19.000 -0.053 0.000 1.025 415 A HN 0.777 nan 8.150 nan 0.000 0.490 416 T N -0.946 113.605 114.554 -0.005 0.000 2.864 416 T HA 0.773 5.116 4.350 -0.012 0.000 0.299 416 T C -0.719 174.003 174.700 0.037 0.000 1.166 416 T CA -0.925 61.185 62.100 0.016 0.000 1.007 416 T CB 1.666 70.552 68.868 0.031 0.000 1.219 416 T HN 1.059 nan 8.240 nan 0.000 0.506 417 R N 0.242 120.808 120.500 0.109 0.000 2.535 417 R HA 0.589 4.922 4.340 -0.012 0.000 0.274 417 R C -1.705 174.834 176.300 0.399 0.000 1.090 417 R CA -0.251 55.980 56.100 0.219 0.000 0.930 417 R CB 1.641 32.047 30.300 0.176 0.000 1.223 417 R HN 0.840 nan 8.270 nan 0.000 0.441 418 T N 5.990 120.673 114.554 0.215 0.000 2.772 418 T HA 0.497 4.840 4.350 -0.012 0.000 0.288 418 T C 0.031 174.670 174.700 -0.102 0.000 0.994 418 T CA -0.602 61.528 62.100 0.050 0.000 0.951 418 T CB 0.601 69.480 68.868 0.018 0.000 0.933 418 T HN 0.669 nan 8.240 nan 0.000 0.447 419 M N 2.304 121.626 119.600 -0.463 0.000 2.872 419 M HA 0.728 5.201 4.480 -0.012 0.000 0.290 419 M C -0.868 175.243 176.300 -0.316 0.000 1.180 419 M CA -0.995 54.016 55.300 -0.482 0.000 0.839 419 M CB 1.832 33.843 32.600 -0.981 0.000 1.667 419 M HN 0.400 nan 8.290 nan 0.000 0.512 420 Q N 0.504 120.174 119.800 -0.217 0.000 2.289 420 Q HA 0.740 5.073 4.340 -0.012 0.000 0.270 420 Q C -2.098 173.836 176.000 -0.110 0.000 1.038 420 Q CA -0.700 55.016 55.803 -0.144 0.000 0.812 420 Q CB 2.594 31.282 28.738 -0.083 0.000 1.300 420 Q HN 0.958 nan 8.270 nan 0.000 0.427 421 A N 4.138 126.888 122.820 -0.115 0.000 2.312 421 A HA 0.772 5.085 4.320 -0.012 0.000 0.326 421 A C -1.229 176.472 177.584 0.195 0.000 1.172 421 A CA -0.542 51.458 52.037 -0.062 0.000 0.821 421 A CB 0.794 19.563 19.000 -0.386 0.000 1.166 421 A HN 0.747 nan 8.150 nan 0.000 0.493 422 L N 2.142 123.567 121.223 0.337 0.000 2.333 422 L HA 0.448 4.781 4.340 -0.012 0.000 0.269 422 L C -2.304 174.609 176.870 0.070 0.000 1.010 422 L CA -2.346 52.699 54.840 0.341 0.000 0.818 422 L CB 2.513 44.753 42.059 0.300 0.000 1.306 422 L HN 0.443 nan 8.230 nan 0.000 0.430 423 P HA -0.093 nan 4.420 nan 0.000 0.270 423 P C -1.522 175.612 177.300 -0.276 0.000 1.221 423 P CA 0.277 63.010 63.100 -0.612 0.000 0.788 423 P CB 0.236 31.746 31.700 -0.316 0.000 0.904 424 Y N 1.101 121.182 120.300 -0.366 0.000 2.356 424 Y HA 0.346 4.888 4.550 -0.013 0.000 0.334 424 Y C 0.242 176.127 175.900 -0.025 0.000 0.958 424 Y CA -0.635 57.358 58.100 -0.178 0.000 1.196 424 Y CB 0.823 39.208 38.460 -0.125 0.000 1.137 424 Y HN 0.224 nan 8.280 nan 0.000 0.485 425 S N 5.209 120.727 115.700 -0.304 0.000 2.430 425 S HA 0.243 4.706 4.470 -0.012 0.000 0.282 425 S C -0.231 174.318 174.600 -0.085 0.000 1.186 425 S CA -0.403 57.713 58.200 -0.141 0.000 1.060 425 S CB -0.073 63.023 63.200 -0.174 0.000 0.966 425 S HN 0.738 nan 8.310 nan 0.000 0.501 426 T N 5.247 119.847 114.554 0.077 0.000 2.845 426 T HA 0.306 4.649 4.350 -0.012 0.000 0.288 426 T C 0.127 174.812 174.700 -0.025 0.000 0.980 426 T CA -0.571 61.560 62.100 0.052 0.000 1.071 426 T CB 1.095 69.918 68.868 -0.075 0.000 0.941 426 T HN 0.569 nan 8.240 nan 0.000 0.487 427 V N 3.466 123.335 119.914 -0.075 0.000 2.673 427 V HA 0.366 4.479 4.120 -0.012 0.000 0.303 427 V C 1.700 177.731 176.094 -0.104 0.000 1.046 427 V CA 1.460 63.702 62.300 -0.097 0.000 1.126 427 V CB 0.189 31.863 31.823 -0.247 0.000 0.934 427 V HN 1.249 nan 8.190 nan 0.000 0.487 428 G N 4.246 113.002 108.800 -0.074 0.000 2.498 428 G HA2 -0.390 3.563 3.960 -0.012 0.000 0.229 428 G HA3 -0.390 3.563 3.960 -0.012 0.000 0.229 428 G C 0.787 175.649 174.900 -0.064 0.000 1.156 428 G CA 1.036 46.091 45.100 -0.075 0.000 0.680 428 G HN 1.543 nan 8.290 nan 0.000 0.512 429 N N -0.199 118.456 118.700 -0.075 0.000 2.778 429 N HA -0.200 4.533 4.740 -0.012 0.000 0.249 429 N C 1.223 176.682 175.510 -0.085 0.000 1.069 429 N CA 2.202 55.212 53.050 -0.067 0.000 0.831 429 N CB -1.517 36.954 38.487 -0.027 0.000 1.142 429 N HN 0.814 nan 8.380 nan 0.000 0.573 430 S N -0.077 115.563 115.700 -0.101 0.000 2.383 430 S HA -0.054 4.409 4.470 -0.012 0.000 0.229 430 S C 0.293 174.830 174.600 -0.105 0.000 1.030 430 S CA 1.539 59.688 58.200 -0.085 0.000 1.002 430 S CB -0.171 62.974 63.200 -0.092 0.000 0.829 430 S HN 0.672 nan 8.310 nan 0.000 0.467 431 N N 0.569 119.149 118.700 -0.201 0.000 4.927 431 N HA -0.050 4.683 4.740 -0.012 0.000 0.255 431 N C -2.064 173.201 175.510 -0.409 0.000 0.914 431 N CA -0.078 52.780 53.050 -0.319 0.000 1.822 431 N CB -1.416 37.004 38.487 -0.112 0.000 1.642 431 N HN 0.113 nan 8.380 nan 0.000 0.751 432 N N 1.169 119.595 118.700 -0.458 0.000 2.621 432 N HA 0.336 5.069 4.740 -0.012 0.000 0.237 432 N C -0.925 174.442 175.510 -0.238 0.000 0.997 432 N CA -0.080 52.827 53.050 -0.239 0.000 0.918 432 N CB 0.292 38.746 38.487 -0.055 0.000 1.122 432 N HN 0.182 nan 8.380 nan 0.000 0.510 433 Y N 0.555 120.938 120.300 0.138 0.000 2.534 433 Y HA 0.638 5.181 4.550 -0.011 0.000 0.329 433 Y C 0.010 176.009 175.900 0.165 0.000 1.154 433 Y CA -1.175 56.984 58.100 0.099 0.000 1.192 433 Y CB 1.216 39.704 38.460 0.047 0.000 1.275 433 Y HN 0.224 nan 8.280 nan 0.000 0.491 434 L N 1.446 122.830 121.223 0.268 0.000 2.410 434 L HA 0.495 4.828 4.340 -0.012 0.000 0.270 434 L C -1.714 175.241 176.870 0.141 0.000 0.983 434 L CA -0.509 54.488 54.840 0.261 0.000 0.822 434 L CB 1.565 43.808 42.059 0.306 0.000 1.285 434 L HN 0.767 nan 8.230 nan 0.000 0.409 435 H N 4.398 123.492 119.070 0.040 0.000 2.658 435 H HA 0.608 5.157 4.556 -0.012 0.000 0.337 435 H C -1.608 173.679 175.328 -0.067 0.000 1.009 435 H CA -0.476 55.557 56.048 -0.024 0.000 1.231 435 H CB 1.177 30.938 29.762 -0.002 0.000 1.508 435 H HN 0.602 nan 8.280 nan 0.000 0.517 436 L N 5.187 126.049 121.223 -0.602 0.000 2.264 436 L HA 0.363 4.696 4.340 -0.012 0.000 0.287 436 L C -0.215 176.313 176.870 -0.571 0.000 1.039 436 L CA -0.700 53.823 54.840 -0.529 0.000 0.829 436 L CB 1.046 42.854 42.059 -0.417 0.000 1.211 436 L HN 0.627 nan 8.230 nan 0.000 0.427 437 S N 2.580 118.056 115.700 -0.372 0.000 2.462 437 S HA 0.731 5.194 4.470 -0.012 0.000 0.294 437 S C -0.346 174.161 174.600 -0.155 0.000 1.144 437 S CA -0.782 57.297 58.200 -0.202 0.000 1.088 437 S CB 2.345 65.531 63.200 -0.025 0.000 1.009 437 S HN 0.261 nan 8.310 nan 0.000 0.484 438 V N 3.214 123.051 119.914 -0.128 0.000 2.709 438 V HA 0.290 4.403 4.120 -0.012 0.000 0.308 438 V C -0.883 175.160 176.094 -0.085 0.000 1.062 438 V CA -0.965 61.270 62.300 -0.109 0.000 0.901 438 V CB 1.846 33.592 31.823 -0.128 0.000 1.003 438 V HN 0.856 nan 8.190 nan 0.000 0.425 439 L N 5.521 126.704 121.223 -0.067 0.000 2.449 439 L HA 0.194 4.527 4.340 -0.012 0.000 0.266 439 L C 1.161 177.985 176.870 -0.077 0.000 1.321 439 L CA 0.450 55.253 54.840 -0.061 0.000 1.194 439 L CB -1.113 40.917 42.059 -0.047 0.000 1.384 439 L HN 0.652 nan 8.230 nan 0.000 0.438 440 R N 0.445 120.886 120.500 -0.097 0.000 2.474 440 R HA 0.239 4.572 4.340 -0.012 0.000 0.339 440 R C -0.150 176.088 176.300 -0.102 0.000 1.033 440 R CA 0.197 56.223 56.100 -0.123 0.000 0.997 440 R CB -0.531 29.676 30.300 -0.156 0.000 0.963 440 R HN 0.538 nan 8.270 nan 0.000 0.438 441 T N -0.284 114.217 114.554 -0.089 0.000 2.932 441 T HA 0.228 4.571 4.350 -0.012 0.000 0.289 441 T C 0.045 174.699 174.700 -0.077 0.000 1.039 441 T CA -1.170 60.885 62.100 -0.074 0.000 1.024 441 T CB 1.632 70.465 68.868 -0.057 0.000 1.090 441 T HN 0.602 nan 8.240 nan 0.000 0.496 442 E N 1.560 121.720 120.200 -0.067 0.000 2.574 442 E HA 0.086 4.429 4.350 -0.012 0.000 0.306 442 E C -0.165 176.403 176.600 -0.053 0.000 1.166 442 E CA -0.147 56.215 56.400 -0.063 0.000 1.263 442 E CB -0.574 29.097 29.700 -0.048 0.000 1.078 442 E HN 0.433 nan 8.360 nan 0.000 0.481 443 L N 2.254 123.446 121.223 -0.051 0.000 2.559 443 L HA -0.029 4.304 4.340 -0.012 0.000 0.282 443 L C 0.764 177.604 176.870 -0.049 0.000 1.232 443 L CA 0.850 55.664 54.840 -0.044 0.000 0.885 443 L CB 0.035 42.082 42.059 -0.019 0.000 1.131 443 L HN 0.220 nan 8.230 nan 0.000 0.498 444 R N 3.232 123.698 120.500 -0.056 0.000 2.778 444 R HA 0.448 4.781 4.340 -0.012 0.000 0.277 444 R C -2.503 173.756 176.300 -0.068 0.000 0.977 444 R CA -2.106 53.961 56.100 -0.056 0.000 0.950 444 R CB 0.910 31.184 30.300 -0.044 0.000 1.165 444 R HN 0.294 nan 8.270 nan 0.000 0.474 445 P HA -0.019 nan 4.420 nan 0.000 0.260 445 P C 0.424 177.692 177.300 -0.053 0.000 1.185 445 P CA 1.149 64.213 63.100 -0.061 0.000 0.763 445 P CB 0.450 32.130 31.700 -0.032 0.000 0.776 446 G N 1.900 110.660 108.800 -0.067 0.000 2.184 446 G HA2 -0.169 3.784 3.960 -0.012 0.000 0.206 446 G HA3 -0.169 3.784 3.960 -0.012 0.000 0.206 446 G C 0.094 174.959 174.900 -0.058 0.000 0.995 446 G CA -0.455 44.614 45.100 -0.051 0.000 0.651 446 G HN 0.505 nan 8.290 nan 0.000 0.511 447 E N 0.087 120.242 120.200 -0.076 0.000 2.280 447 E HA 0.549 4.892 4.350 -0.012 0.000 0.261 447 E C -0.378 176.172 176.600 -0.083 0.000 1.088 447 E CA -0.091 56.267 56.400 -0.070 0.000 0.915 447 E CB 1.302 30.961 29.700 -0.069 0.000 1.141 447 E HN 0.042 nan 8.360 nan 0.000 0.433 448 T N 1.604 116.118 114.554 -0.065 0.000 2.772 448 T HA 0.378 4.721 4.350 -0.012 0.000 0.288 448 T C -1.341 173.324 174.700 -0.058 0.000 0.994 448 T CA -0.691 61.371 62.100 -0.063 0.000 0.951 448 T CB 0.210 69.053 68.868 -0.042 0.000 0.933 448 T HN 0.153 nan 8.240 nan 0.000 0.447 449 L N 6.424 127.606 121.223 -0.069 0.000 2.287 449 L HA 0.595 4.928 4.340 -0.012 0.000 0.287 449 L C -0.153 176.697 176.870 -0.033 0.000 1.022 449 L CA -0.458 54.352 54.840 -0.049 0.000 0.814 449 L CB 1.024 43.058 42.059 -0.042 0.000 1.217 449 L HN 0.557 nan 8.230 nan 0.000 0.420 450 N N 3.172 121.858 118.700 -0.024 0.000 2.415 450 N HA 0.388 5.121 4.740 -0.012 0.000 0.248 450 N C -1.086 174.418 175.510 -0.011 0.000 1.271 450 N CA -0.133 52.914 53.050 -0.006 0.000 0.913 450 N CB 1.232 39.717 38.487 -0.003 0.000 1.129 450 N HN 0.385 nan 8.380 nan 0.000 0.444 451 V N 1.925 121.856 119.914 0.029 0.000 2.532 451 V HA 0.304 4.417 4.120 -0.012 0.000 0.294 451 V C -0.999 175.129 176.094 0.057 0.000 1.036 451 V CA -1.030 61.259 62.300 -0.019 0.000 0.876 451 V CB 1.412 33.246 31.823 0.020 0.000 1.012 451 V HN 0.558 nan 8.190 nan 0.000 0.432 452 N N 4.481 123.094 118.700 -0.146 0.000 2.400 452 N HA 0.645 5.378 4.740 -0.012 0.000 0.288 452 N C -1.122 174.268 175.510 -0.200 0.000 1.024 452 N CA -0.342 52.705 53.050 -0.005 0.000 0.894 452 N CB 1.585 40.066 38.487 -0.011 0.000 1.173 452 N HN 0.516 nan 8.380 nan 0.000 0.487 453 F N 1.374 121.235 119.950 -0.149 0.000 2.382 453 F HA 0.318 4.837 4.527 -0.013 0.000 0.361 453 F C 0.021 175.774 175.800 -0.078 0.000 1.109 453 F CA -1.128 56.743 58.000 -0.214 0.000 1.031 453 F CB 1.260 39.941 39.000 -0.531 0.000 1.234 453 F HN 0.201 nan 8.300 nan 0.000 0.445 454 L N 6.027 127.329 121.223 0.130 0.000 2.371 454 L HA 0.468 4.801 4.340 -0.012 0.000 0.262 454 L C -0.603 176.386 176.870 0.199 0.000 1.054 454 L CA -0.679 54.260 54.840 0.164 0.000 0.924 454 L CB 0.013 42.180 42.059 0.181 0.000 1.295 454 L HN 0.535 nan 8.230 nan 0.000 0.441 455 L N 3.837 125.183 121.223 0.205 0.000 2.479 455 L HA 0.360 4.693 4.340 -0.012 0.000 0.270 455 L C 0.086 177.053 176.870 0.162 0.000 1.236 455 L CA 0.461 55.419 54.840 0.197 0.000 0.823 455 L CB 0.363 42.492 42.059 0.117 0.000 1.098 455 L HN 0.779 nan 8.230 nan 0.000 0.500 456 R N 3.857 124.452 120.500 0.159 0.000 2.984 456 R HA 0.551 4.884 4.340 -0.012 0.000 0.252 456 R C -1.839 174.513 176.300 0.087 0.000 1.842 456 R CA -0.280 55.912 56.100 0.154 0.000 1.389 456 R CB 0.179 30.644 30.300 0.275 0.000 1.454 456 R HN 0.732 nan 8.270 nan 0.000 0.578 457 M N -0.079 119.552 119.600 0.051 0.000 2.520 457 M HA 0.517 4.990 4.480 -0.012 0.000 0.280 457 M C -1.151 175.169 176.300 0.034 0.000 1.232 457 M CA -1.183 54.135 55.300 0.030 0.000 0.892 457 M CB 1.779 34.389 32.600 0.015 0.000 1.728 457 M HN 0.136 nan 8.290 nan 0.000 0.475 458 D N 1.290 121.718 120.400 0.046 0.000 2.341 458 D HA -0.005 4.628 4.640 -0.012 0.000 0.233 458 D C 0.480 176.790 176.300 0.017 0.000 1.270 458 D CA -0.069 53.955 54.000 0.040 0.000 0.883 458 D CB 0.412 41.249 40.800 0.062 0.000 1.207 458 D HN 0.832 nan 8.370 nan 0.000 0.471 459 R N -0.726 119.764 120.500 -0.017 0.000 2.586 459 R HA 0.469 4.802 4.340 -0.012 0.000 0.306 459 R C 0.337 176.578 176.300 -0.099 0.000 1.079 459 R CA -0.220 55.853 56.100 -0.044 0.000 1.083 459 R CB -0.084 30.197 30.300 -0.032 0.000 1.306 459 R HN 0.373 nan 8.270 nan 0.000 0.567 460 A N -0.210 122.503 122.820 -0.178 0.000 2.288 460 A HA 0.171 4.483 4.320 -0.012 0.000 0.216 460 A C 0.433 177.714 177.584 -0.505 0.000 1.199 460 A CA -0.088 51.738 52.037 -0.351 0.000 0.891 460 A CB 0.005 18.733 19.000 -0.453 0.000 0.923 460 A HN 0.507 nan 8.150 nan 0.000 0.500 461 H N -0.411 118.628 119.070 -0.052 0.000 2.575 461 H HA 0.154 4.708 4.556 -0.003 0.000 0.256 461 H C 0.273 175.540 175.328 -0.102 0.000 1.162 461 H CA 0.787 56.795 56.048 -0.068 0.000 0.969 461 H CB 0.263 29.990 29.762 -0.059 0.000 1.796 461 H HN 0.815 nan 8.280 nan 0.000 0.607 462 E N -0.161 120.019 120.200 -0.034 0.000 2.526 462 E HA 0.267 4.610 4.350 -0.012 0.000 0.208 462 E C 1.305 177.850 176.600 -0.091 0.000 0.997 462 E CA 0.149 56.499 56.400 -0.083 0.000 0.961 462 E CB 0.596 30.256 29.700 -0.067 0.000 1.030 462 E HN 0.131 nan 8.360 nan 0.000 0.483 463 A N 0.959 123.734 122.820 -0.075 0.000 2.337 463 A HA 0.224 4.537 4.320 -0.012 0.000 0.227 463 A C 1.422 178.965 177.584 -0.067 0.000 1.259 463 A CA -0.127 51.870 52.037 -0.067 0.000 0.870 463 A CB -0.020 18.945 19.000 -0.058 0.000 0.927 463 A HN 0.086 nan 8.150 nan 0.000 0.497 464 K N -0.640 119.707 120.400 -0.087 0.000 2.464 464 K HA 0.269 4.582 4.320 -0.012 0.000 0.206 464 K C -0.461 176.032 176.600 -0.178 0.000 1.186 464 K CA -0.095 56.137 56.287 -0.092 0.000 0.990 464 K CB 0.651 33.123 32.500 -0.047 0.000 1.003 464 K HN 0.245 nan 8.250 nan 0.000 0.562 465 I N 2.830 123.248 120.570 -0.253 0.000 2.269 465 I HA 0.113 4.276 4.170 -0.012 0.000 0.293 465 I C 0.704 176.584 176.117 -0.394 0.000 1.106 465 I CA 0.242 61.286 61.300 -0.427 0.000 1.248 465 I CB 0.723 38.361 38.000 -0.604 0.000 1.444 465 I HN -0.002 nan 8.210 nan 0.000 0.497 466 R N 5.365 125.640 120.500 -0.376 0.000 2.365 466 R HA 0.174 4.507 4.340 -0.012 0.000 0.223 466 R C -0.680 175.603 176.300 -0.029 0.000 0.899 466 R CA 0.134 56.145 56.100 -0.149 0.000 1.059 466 R CB 0.034 30.345 30.300 0.019 0.000 1.086 466 R HN 0.610 nan 8.270 nan 0.000 0.522 467 Y N -2.662 117.533 120.300 -0.174 0.000 2.424 467 Y HA 0.495 5.040 4.550 -0.009 0.000 0.323 467 Y C -1.160 174.640 175.900 -0.166 0.000 1.174 467 Y CA -2.217 55.828 58.100 -0.091 0.000 1.060 467 Y CB -0.046 38.419 38.460 0.009 0.000 1.314 467 Y HN -0.200 nan 8.280 nan 0.000 0.439 468 Y N 1.336 121.727 120.300 0.153 0.000 2.374 468 Y HA 0.757 5.299 4.550 -0.012 0.000 0.322 468 Y C 0.362 176.398 175.900 0.227 0.000 1.275 468 Y CA -0.445 57.748 58.100 0.154 0.000 1.307 468 Y CB 1.942 40.577 38.460 0.292 0.000 1.282 468 Y HN 0.714 nan 8.280 nan 0.000 0.509 469 T N 1.625 116.306 114.554 0.211 0.000 2.900 469 T HA 0.567 4.910 4.350 -0.012 0.000 0.295 469 T C -1.592 173.427 174.700 0.531 0.000 1.044 469 T CA -0.857 61.405 62.100 0.270 0.000 0.995 469 T CB 1.378 70.385 68.868 0.231 0.000 1.072 469 T HN 0.570 nan 8.240 nan 0.000 0.473 470 Y N 0.418 120.985 120.300 0.446 0.000 2.725 470 Y HA 0.870 5.413 4.550 -0.012 0.000 0.333 470 Y C -2.614 173.491 175.900 0.341 0.000 1.242 470 Y CA -1.795 56.548 58.100 0.405 0.000 1.059 470 Y CB 0.694 39.359 38.460 0.342 0.000 1.306 470 Y HN 0.546 nan 8.280 nan 0.000 0.454 471 L N 1.744 123.368 121.223 0.668 0.000 2.671 471 L HA 0.580 4.913 4.340 -0.012 0.000 0.259 471 L C -1.576 175.571 176.870 0.461 0.000 1.021 471 L CA -0.680 54.447 54.840 0.478 0.000 0.871 471 L CB 2.430 44.690 42.059 0.335 0.000 1.472 471 L HN 0.602 nan 8.230 nan 0.000 0.410 472 I N 2.276 123.063 120.570 0.363 0.000 2.448 472 I HA 0.385 4.548 4.170 -0.012 0.000 0.281 472 I C -0.277 175.971 176.117 0.217 0.000 1.027 472 I CA -0.430 61.072 61.300 0.337 0.000 1.111 472 I CB 1.602 39.801 38.000 0.332 0.000 1.236 472 I HN 0.516 nan 8.210 nan 0.000 0.452 473 M N 4.340 124.098 119.600 0.262 0.000 2.157 473 M HA 0.235 4.708 4.480 -0.012 0.000 0.304 473 M C 0.338 176.752 176.300 0.190 0.000 1.171 473 M CA 0.355 55.776 55.300 0.202 0.000 1.157 473 M CB 0.269 32.993 32.600 0.207 0.000 1.403 473 M HN 0.567 nan 8.290 nan 0.000 0.473 474 N N 0.424 119.214 118.700 0.149 0.000 3.987 474 N HA 0.028 4.761 4.740 -0.012 0.000 0.170 474 N C -0.879 174.725 175.510 0.158 0.000 1.436 474 N CA -0.014 53.115 53.050 0.132 0.000 0.843 474 N CB 0.399 38.857 38.487 -0.047 0.000 1.734 474 N HN 0.711 nan 8.380 nan 0.000 0.746 475 K N 0.685 121.210 120.400 0.208 0.000 3.553 475 K HA -0.216 4.097 4.320 -0.012 0.000 0.303 475 K C 0.755 177.492 176.600 0.228 0.000 1.327 475 K CA 1.288 57.723 56.287 0.246 0.000 0.983 475 K CB -1.402 31.280 32.500 0.303 0.000 1.275 475 K HN 0.811 nan 8.250 nan 0.000 0.453 476 G N 0.766 109.665 108.800 0.165 0.000 2.421 476 G HA2 -0.227 3.726 3.960 -0.012 0.000 0.188 476 G HA3 -0.227 3.726 3.960 -0.012 0.000 0.188 476 G C -0.050 174.895 174.900 0.076 0.000 1.001 476 G CA 0.071 45.244 45.100 0.121 0.000 0.693 476 G HN 0.428 nan 8.290 nan 0.000 0.479 477 R N 0.178 120.725 120.500 0.078 0.000 2.691 477 R HA 0.851 5.184 4.340 -0.012 0.000 0.259 477 R C -0.442 175.885 176.300 0.045 0.000 1.048 477 R CA -0.920 55.202 56.100 0.037 0.000 1.086 477 R CB 0.956 31.270 30.300 0.023 0.000 1.166 477 R HN 0.129 nan 8.270 nan 0.000 0.526 478 L N 2.345 123.587 121.223 0.031 0.000 2.275 478 L HA 0.234 4.567 4.340 -0.012 0.000 0.288 478 L C 0.495 177.374 176.870 0.016 0.000 1.046 478 L CA -0.700 54.169 54.840 0.049 0.000 0.805 478 L CB 1.573 43.674 42.059 0.070 0.000 1.193 478 L HN 0.657 nan 8.230 nan 0.000 0.426 479 L N 3.047 124.270 121.223 0.001 0.000 2.200 479 L HA 0.247 4.580 4.340 -0.012 0.000 0.200 479 L C 0.464 177.337 176.870 0.005 0.000 1.072 479 L CA 1.397 56.200 54.840 -0.062 0.000 0.787 479 L CB -0.094 41.812 42.059 -0.254 0.000 0.957 479 L HN 0.699 nan 8.230 nan 0.000 0.459 480 K N -1.042 119.404 120.400 0.076 0.000 2.562 480 K HA 0.657 4.970 4.320 -0.012 0.000 0.267 480 K C -1.909 174.799 176.600 0.180 0.000 0.938 480 K CA -0.295 56.073 56.287 0.134 0.000 0.840 480 K CB 2.017 34.628 32.500 0.185 0.000 1.390 480 K HN -0.020 nan 8.250 nan 0.000 0.428 481 A N 1.044 123.932 122.820 0.113 0.000 2.601 481 A HA 0.893 5.206 4.320 -0.012 0.000 0.291 481 A C -0.555 176.969 177.584 -0.099 0.000 1.075 481 A CA -0.093 51.917 52.037 -0.044 0.000 0.671 481 A CB 1.264 20.237 19.000 -0.045 0.000 1.277 481 A HN 1.235 nan 8.150 nan 0.000 0.417 482 G N 0.147 108.745 108.800 -0.337 0.000 2.586 482 G HA2 0.553 4.506 3.960 -0.012 0.000 0.105 482 G HA3 0.553 4.506 3.960 -0.012 0.000 0.105 482 G C -1.526 173.267 174.900 -0.178 0.000 1.129 482 G CA -0.427 44.584 45.100 -0.149 0.000 1.127 482 G HN 0.813 nan 8.290 nan 0.000 0.532 483 R N -0.418 120.112 120.500 0.049 0.000 2.764 483 R HA 0.701 5.034 4.340 -0.012 0.000 0.270 483 R C -1.371 175.131 176.300 0.338 0.000 1.014 483 R CA -0.650 55.559 56.100 0.182 0.000 0.904 483 R CB 1.697 32.044 30.300 0.079 0.000 1.236 483 R HN 0.708 nan 8.270 nan 0.000 0.466 484 Q N 0.330 120.342 119.800 0.353 0.000 2.413 484 Q HA 0.557 4.890 4.340 -0.012 0.000 0.276 484 Q C -1.302 174.816 176.000 0.196 0.000 1.099 484 Q CA -0.829 55.108 55.803 0.224 0.000 0.814 484 Q CB 2.253 31.056 28.738 0.108 0.000 1.379 484 Q HN 0.459 nan 8.270 nan 0.000 0.436 485 V N 1.048 121.024 119.914 0.103 0.000 2.427 485 V HA 0.755 4.868 4.120 -0.012 0.000 0.286 485 V C -0.597 175.533 176.094 0.061 0.000 1.034 485 V CA -0.786 61.571 62.300 0.094 0.000 0.893 485 V CB 1.329 33.188 31.823 0.061 0.000 0.982 485 V HN 0.843 nan 8.190 nan 0.000 0.452 486 R N 2.636 123.172 120.500 0.060 0.000 2.502 486 R HA 0.539 4.872 4.340 -0.012 0.000 0.300 486 R C -0.991 175.305 176.300 -0.007 0.000 0.984 486 R CA -0.481 55.646 56.100 0.044 0.000 0.882 486 R CB 2.079 32.450 30.300 0.119 0.000 1.180 486 R HN 0.892 nan 8.270 nan 0.000 0.444 487 E N 4.216 124.416 120.200 -0.002 0.000 2.313 487 E HA 0.299 4.642 4.350 -0.012 0.000 0.272 487 E C -2.391 174.196 176.600 -0.022 0.000 1.038 487 E CA -1.994 54.399 56.400 -0.011 0.000 0.863 487 E CB 1.222 30.920 29.700 -0.003 0.000 1.060 487 E HN 0.369 nan 8.360 nan 0.000 0.402 488 P HA 0.064 nan 4.420 nan 0.000 0.261 488 P C 0.211 177.497 177.300 -0.024 0.000 1.203 488 P CA 0.984 64.062 63.100 -0.037 0.000 0.767 488 P CB 0.449 32.128 31.700 -0.035 0.000 0.785 489 G N 2.637 111.424 108.800 -0.023 0.000 2.192 489 G HA2 -0.193 3.760 3.960 -0.012 0.000 0.193 489 G HA3 -0.193 3.760 3.960 -0.012 0.000 0.193 489 G C -0.011 174.889 174.900 -0.001 0.000 0.999 489 G CA -0.512 44.581 45.100 -0.012 0.000 0.659 489 G HN 0.540 nan 8.290 nan 0.000 0.503 490 Q N 0.839 120.640 119.800 0.003 0.000 2.462 490 Q HA 0.345 4.678 4.340 -0.012 0.000 0.247 490 Q C -0.320 175.705 176.000 0.042 0.000 1.044 490 Q CA -0.672 55.143 55.803 0.020 0.000 0.803 490 Q CB 0.943 29.692 28.738 0.019 0.000 1.190 490 Q HN 0.176 nan 8.270 nan 0.000 0.507 491 D N 1.453 121.881 120.400 0.047 0.000 2.352 491 D HA 0.032 4.665 4.640 -0.012 0.000 0.232 491 D C -0.331 176.034 176.300 0.107 0.000 1.055 491 D CA 0.599 54.644 54.000 0.075 0.000 0.891 491 D CB 0.360 41.196 40.800 0.060 0.000 0.897 491 D HN 0.222 nan 8.370 nan 0.000 0.529 492 L N 0.391 121.665 121.223 0.085 0.000 2.543 492 L HA 0.307 4.640 4.340 -0.012 0.000 0.265 492 L C -1.426 175.461 176.870 0.029 0.000 0.945 492 L CA -0.934 53.954 54.840 0.081 0.000 0.869 492 L CB 2.116 44.221 42.059 0.076 0.000 1.294 492 L HN -0.176 nan 8.230 nan 0.000 0.405 493 V N 2.835 122.724 119.914 -0.041 0.000 2.638 493 V HA 0.794 4.907 4.120 -0.012 0.000 0.306 493 V C -0.323 175.686 176.094 -0.142 0.000 1.052 493 V CA -0.810 61.406 62.300 -0.140 0.000 0.885 493 V CB 1.456 33.133 31.823 -0.243 0.000 0.999 493 V HN 0.507 nan 8.190 nan 0.000 0.424 494 V N 4.497 124.389 119.914 -0.037 0.000 2.953 494 V HA 0.503 4.616 4.120 -0.012 0.000 0.304 494 V C -0.112 175.996 176.094 0.023 0.000 1.073 494 V CA -0.450 61.891 62.300 0.068 0.000 1.064 494 V CB 1.477 33.329 31.823 0.049 0.000 1.047 494 V HN 0.827 nan 8.190 nan 0.000 0.478 495 L N 5.795 127.117 121.223 0.164 0.000 2.388 495 L HA 0.603 4.936 4.340 -0.012 0.000 0.267 495 L C -2.708 174.190 176.870 0.047 0.000 0.995 495 L CA -2.390 52.507 54.840 0.094 0.000 0.864 495 L CB 1.379 43.551 42.059 0.189 0.000 1.216 495 L HN 0.397 nan 8.230 nan 0.000 0.430 496 P HA 0.255 nan 4.420 nan 0.000 0.270 496 P C -1.197 176.095 177.300 -0.013 0.000 1.242 496 P CA -0.065 63.034 63.100 -0.001 0.000 0.768 496 P CB 0.761 32.460 31.700 -0.001 0.000 0.820 497 L N 3.539 124.740 121.223 -0.037 0.000 2.385 497 L HA 0.493 4.826 4.340 -0.012 0.000 0.273 497 L C -0.481 176.325 176.870 -0.108 0.000 0.990 497 L CA -0.274 54.527 54.840 -0.065 0.000 0.821 497 L CB 1.959 43.968 42.059 -0.083 0.000 1.279 497 L HN 0.137 nan 8.230 nan 0.000 0.412 498 S N 5.339 120.972 115.700 -0.111 0.000 2.508 498 S HA 0.618 5.081 4.470 -0.012 0.000 0.284 498 S C -0.194 174.256 174.600 -0.249 0.000 1.192 498 S CA -0.593 57.526 58.200 -0.134 0.000 1.070 498 S CB 0.973 64.130 63.200 -0.071 0.000 1.004 498 S HN 0.417 nan 8.310 nan 0.000 0.493 499 I N 3.830 124.236 120.570 -0.274 0.000 2.371 499 I HA 0.243 4.406 4.170 -0.012 0.000 0.290 499 I C 1.160 177.150 176.117 -0.210 0.000 1.028 499 I CA -0.206 60.853 61.300 -0.402 0.000 1.345 499 I CB 0.472 38.273 38.000 -0.331 0.000 1.407 499 I HN 0.694 nan 8.210 nan 0.000 0.501 500 T N 0.769 115.235 114.554 -0.147 0.000 2.889 500 T HA 0.282 4.625 4.350 -0.012 0.000 0.278 500 T C 1.134 175.876 174.700 0.069 0.000 0.995 500 T CA -0.262 61.854 62.100 0.026 0.000 0.966 500 T CB 1.160 70.099 68.868 0.118 0.000 1.237 500 T HN 0.647 nan 8.240 nan 0.000 0.591 501 T N -1.770 112.835 114.554 0.085 0.000 3.160 501 T HA 0.069 4.412 4.350 -0.012 0.000 0.257 501 T C 0.548 175.313 174.700 0.108 0.000 1.147 501 T CA 0.280 62.423 62.100 0.073 0.000 1.064 501 T CB -0.414 68.499 68.868 0.075 0.000 0.949 501 T HN 0.619 nan 8.240 nan 0.000 0.526 502 D N 0.720 121.226 120.400 0.177 0.000 2.323 502 D HA 0.113 4.746 4.640 -0.012 0.000 0.218 502 D C 1.525 177.885 176.300 0.100 0.000 0.973 502 D CA 0.232 54.313 54.000 0.134 0.000 0.890 502 D CB -0.589 40.248 40.800 0.060 0.000 1.011 502 D HN 0.471 nan 8.370 nan 0.000 0.499 503 F N 1.627 121.531 119.950 -0.077 0.000 2.269 503 F HA 0.008 4.528 4.527 -0.012 0.000 0.301 503 F C 1.286 177.106 175.800 0.033 0.000 1.082 503 F CA 0.092 58.041 58.000 -0.084 0.000 1.360 503 F CB -0.423 38.300 39.000 -0.462 0.000 1.041 503 F HN -0.216 nan 8.300 nan 0.000 0.512 504 I N 2.196 122.830 120.570 0.106 0.000 2.826 504 I HA -0.117 4.046 4.170 -0.012 0.000 0.295 504 I C -1.470 174.522 176.117 -0.208 0.000 1.213 504 I CA -1.172 60.033 61.300 -0.159 0.000 1.436 504 I CB 0.184 37.948 38.000 -0.393 0.000 1.348 504 I HN -0.122 nan 8.210 nan 0.000 0.570 505 P HA -0.024 nan 4.420 nan 0.000 0.209 505 P C 0.074 177.434 177.300 0.099 0.000 1.201 505 P CA 0.508 63.530 63.100 -0.129 0.000 0.911 505 P CB 0.138 31.823 31.700 -0.024 0.000 0.758 506 S N -0.319 115.512 115.700 0.219 0.000 2.593 506 S HA 0.704 5.167 4.470 -0.012 0.000 0.297 506 S C -0.759 174.107 174.600 0.443 0.000 1.112 506 S CA -0.724 57.661 58.200 0.308 0.000 1.043 506 S CB 0.566 64.052 63.200 0.476 0.000 1.054 506 S HN 0.158 nan 8.310 nan 0.000 0.516 507 F N -0.375 119.749 119.950 0.289 0.000 2.608 507 F HA 0.740 5.260 4.527 -0.012 0.000 0.309 507 F C -0.341 175.654 175.800 0.326 0.000 1.103 507 F CA -1.151 57.025 58.000 0.294 0.000 0.954 507 F CB 1.180 40.390 39.000 0.350 0.000 1.267 507 F HN 0.648 nan 8.300 nan 0.000 0.444 508 R N 2.118 122.799 120.500 0.301 0.000 2.523 508 R HA 0.768 5.101 4.340 -0.012 0.000 0.216 508 R C -1.464 174.997 176.300 0.268 0.000 1.279 508 R CA -1.119 55.097 56.100 0.194 0.000 1.015 508 R CB 0.638 31.058 30.300 0.200 0.000 1.756 508 R HN 0.757 nan 8.270 nan 0.000 0.528 509 L N 0.442 121.792 121.223 0.211 0.000 3.349 509 L HA 0.239 4.572 4.340 -0.012 0.000 0.265 509 L C -1.757 175.217 176.870 0.173 0.000 0.964 509 L CA -0.560 54.427 54.840 0.245 0.000 1.103 509 L CB 1.344 43.542 42.059 0.232 0.000 1.838 509 L HN 0.497 nan 8.230 nan 0.000 0.527 510 V N 2.030 122.086 119.914 0.236 0.000 2.769 510 V HA 1.091 5.204 4.120 -0.012 0.000 0.312 510 V C -0.224 176.071 176.094 0.335 0.000 1.061 510 V CA 0.239 62.659 62.300 0.200 0.000 0.931 510 V CB 1.448 33.371 31.823 0.167 0.000 1.010 510 V HN 1.424 nan 8.190 nan 0.000 0.433 511 A N 3.180 126.186 122.820 0.310 0.000 2.593 511 A HA 1.095 5.408 4.320 -0.012 0.000 0.290 511 A C -1.048 176.872 177.584 0.560 0.000 1.126 511 A CA -0.252 52.069 52.037 0.473 0.000 0.695 511 A CB 1.957 21.145 19.000 0.314 0.000 1.290 511 A HN 2.561 nan 8.150 nan 0.000 0.414 512 Y N -2.686 117.845 120.300 0.385 0.000 3.005 512 Y HA 0.530 5.073 4.550 -0.012 0.000 0.408 512 Y C -1.680 174.415 175.900 0.326 0.000 1.148 512 Y CA -1.356 56.896 58.100 0.253 0.000 1.235 512 Y CB 0.096 38.638 38.460 0.138 0.000 1.602 512 Y HN 1.525 nan 8.280 nan 0.000 0.479 513 Y N -0.964 119.236 120.300 -0.167 0.000 2.665 513 Y HA 0.895 5.438 4.550 -0.011 0.000 0.336 513 Y C -0.879 174.906 175.900 -0.192 0.000 1.085 513 Y CA -0.991 56.849 58.100 -0.433 0.000 1.096 513 Y CB 1.828 40.039 38.460 -0.415 0.000 1.301 513 Y HN 0.872 nan 8.280 nan 0.000 0.493 514 T N 2.790 117.252 114.554 -0.154 0.000 2.912 514 T HA 0.738 5.081 4.350 -0.012 0.000 0.299 514 T C -1.568 173.058 174.700 -0.122 0.000 1.052 514 T CA -0.663 61.365 62.100 -0.120 0.000 0.996 514 T CB 0.913 69.643 68.868 -0.230 0.000 1.070 514 T HN 1.062 nan 8.240 nan 0.000 0.465 515 L N 3.080 124.270 121.223 -0.055 0.000 2.671 515 L HA 0.743 5.076 4.340 -0.012 0.000 0.259 515 L C -1.948 174.884 176.870 -0.063 0.000 1.021 515 L CA -1.182 53.622 54.840 -0.061 0.000 0.871 515 L CB 2.028 44.063 42.059 -0.040 0.000 1.472 515 L HN 0.744 nan 8.230 nan 0.000 0.410 516 I N 1.651 122.186 120.570 -0.059 0.000 2.355 516 I HA 0.805 4.968 4.170 -0.012 0.000 0.288 516 I C -0.242 175.817 176.117 -0.097 0.000 0.999 516 I CA -0.004 61.253 61.300 -0.071 0.000 1.163 516 I CB 1.181 39.153 38.000 -0.047 0.000 1.316 516 I HN 0.871 nan 8.210 nan 0.000 0.454 517 G N 4.020 112.700 108.800 -0.199 0.000 2.690 517 G HA2 0.701 4.654 3.960 -0.012 0.000 0.291 517 G HA3 0.701 4.654 3.960 -0.012 0.000 0.291 517 G C -0.384 174.310 174.900 -0.344 0.000 1.403 517 G CA 0.048 44.886 45.100 -0.437 0.000 0.864 517 G HN 1.257 nan 8.290 nan 0.000 0.480 518 A N 0.035 122.655 122.820 -0.334 0.000 1.325 518 A HA 0.009 4.322 4.320 -0.012 0.000 0.277 518 A C 0.816 178.378 177.584 -0.038 0.000 2.151 518 A CA 1.313 53.272 52.037 -0.129 0.000 1.090 518 A CB -1.426 17.497 19.000 -0.129 0.000 1.467 518 A HN 2.173 nan 8.150 nan 0.000 0.720 519 S N -0.651 115.021 115.700 -0.046 0.000 2.680 519 S HA 0.555 5.018 4.470 -0.012 0.000 0.140 519 S C 0.620 175.204 174.600 -0.027 0.000 1.357 519 S CA 1.128 59.315 58.200 -0.022 0.000 1.201 519 S CB 0.142 63.333 63.200 -0.016 0.000 1.547 519 S HN 2.656 nan 8.310 nan 0.000 0.411 520 G N 2.413 111.197 108.800 -0.027 0.000 2.147 520 G HA2 -0.254 3.699 3.960 -0.012 0.000 0.244 520 G HA3 -0.254 3.699 3.960 -0.012 0.000 0.244 520 G C -0.107 174.769 174.900 -0.039 0.000 1.005 520 G CA 0.590 45.674 45.100 -0.027 0.000 0.713 520 G HN 0.619 nan 8.290 nan 0.000 0.515 521 Q N 0.061 119.827 119.800 -0.057 0.000 2.425 521 Q HA 0.567 4.900 4.340 -0.012 0.000 0.254 521 Q C 0.360 176.310 176.000 -0.083 0.000 1.032 521 Q CA -1.093 54.670 55.803 -0.068 0.000 0.798 521 Q CB 0.503 29.194 28.738 -0.078 0.000 1.210 521 Q HN 0.154 nan 8.270 nan 0.000 0.491 522 R N 2.361 122.821 120.500 -0.067 0.000 2.570 522 R HA 0.088 4.421 4.340 -0.012 0.000 0.277 522 R C -0.623 175.617 176.300 -0.100 0.000 1.039 522 R CA 0.352 56.409 56.100 -0.071 0.000 1.065 522 R CB 0.489 30.762 30.300 -0.047 0.000 0.964 522 R HN 0.686 nan 8.270 nan 0.000 0.428 523 E N 1.023 121.150 120.200 -0.121 0.000 2.256 523 E HA 0.521 4.864 4.350 -0.012 0.000 0.267 523 E C -1.370 175.090 176.600 -0.234 0.000 0.892 523 E CA -0.841 55.451 56.400 -0.181 0.000 0.775 523 E CB 1.546 31.152 29.700 -0.156 0.000 1.207 523 E HN 0.207 nan 8.360 nan 0.000 0.420 524 V N 4.304 123.971 119.914 -0.411 0.000 2.447 524 V HA 0.356 4.469 4.120 -0.012 0.000 0.292 524 V C -0.889 174.846 176.094 -0.597 0.000 1.021 524 V CA -0.678 61.319 62.300 -0.505 0.000 0.850 524 V CB 1.559 33.006 31.823 -0.625 0.000 1.005 524 V HN 0.503 nan 8.190 nan 0.000 0.426 525 V N 3.475 123.114 119.914 -0.458 0.000 2.680 525 V HA 1.018 5.131 4.120 -0.012 0.000 0.309 525 V C 0.207 176.203 176.094 -0.164 0.000 1.052 525 V CA -0.258 61.887 62.300 -0.259 0.000 0.908 525 V CB 1.782 33.453 31.823 -0.254 0.000 1.001 525 V HN 1.026 nan 8.190 nan 0.000 0.431 526 A N 2.442 125.308 122.820 0.076 0.000 2.567 526 A HA 0.930 5.243 4.320 -0.012 0.000 0.289 526 A C -1.865 175.704 177.584 -0.026 0.000 1.177 526 A CA -0.436 51.655 52.037 0.089 0.000 0.694 526 A CB 2.165 21.199 19.000 0.058 0.000 1.292 526 A HN 0.723 nan 8.150 nan 0.000 0.425 527 D N -0.523 119.848 120.400 -0.048 0.000 2.726 527 D HA 0.462 5.095 4.640 -0.012 0.000 0.203 527 D C -0.298 175.960 176.300 -0.071 0.000 1.297 527 D CA 0.438 54.370 54.000 -0.114 0.000 0.863 527 D CB 1.585 42.284 40.800 -0.168 0.000 1.669 527 D HN 0.797 nan 8.370 nan 0.000 0.561 528 S N 1.253 116.919 115.700 -0.058 0.000 2.713 528 S HA 0.894 5.357 4.470 -0.012 0.000 0.277 528 S C -0.176 174.434 174.600 0.016 0.000 1.168 528 S CA -0.568 57.623 58.200 -0.015 0.000 0.994 528 S CB 1.927 65.118 63.200 -0.016 0.000 1.054 528 S HN 0.734 nan 8.310 nan 0.000 0.555 529 V N 0.049 119.994 119.914 0.052 0.000 3.088 529 V HA 0.524 4.637 4.120 -0.012 0.000 0.272 529 V C -2.575 173.576 176.094 0.095 0.000 1.611 529 V CA -0.593 61.738 62.300 0.052 0.000 0.990 529 V CB 1.860 33.659 31.823 -0.039 0.000 1.234 529 V HN 1.144 nan 8.190 nan 0.000 0.453 530 W N 6.706 127.922 121.300 -0.140 0.000 2.715 530 W HA 0.828 5.481 4.660 -0.012 0.000 0.331 530 W C -1.940 174.410 176.519 -0.282 0.000 1.031 530 W CA -0.697 56.529 57.345 -0.198 0.000 1.237 530 W CB 1.812 31.209 29.460 -0.104 0.000 1.378 530 W HN 0.521 nan 8.180 nan 0.000 0.454 531 V N 5.826 125.283 119.914 -0.761 0.000 2.709 531 V HA 0.247 4.360 4.120 -0.012 0.000 0.308 531 V C -0.875 174.767 176.094 -0.752 0.000 1.062 531 V CA -0.713 61.067 62.300 -0.867 0.000 0.901 531 V CB 1.918 33.331 31.823 -0.684 0.000 1.003 531 V HN 0.431 nan 8.190 nan 0.000 0.425 532 D N 2.731 122.756 120.400 -0.624 0.000 2.280 532 D HA 0.460 5.093 4.640 -0.012 0.000 0.243 532 D C -0.523 175.699 176.300 -0.131 0.000 1.129 532 D CA 0.196 54.017 54.000 -0.299 0.000 0.848 532 D CB 1.727 42.344 40.800 -0.305 0.000 1.107 532 D HN 0.237 nan 8.370 nan 0.000 0.471 533 V N 3.750 123.681 119.914 0.028 0.000 2.612 533 V HA 0.186 4.299 4.120 -0.012 0.000 0.301 533 V C 0.357 176.420 176.094 -0.052 0.000 1.046 533 V CA -0.958 61.369 62.300 0.045 0.000 0.946 533 V CB 1.736 33.662 31.823 0.173 0.000 1.003 533 V HN 0.448 nan 8.190 nan 0.000 0.459 534 K N 3.070 123.426 120.400 -0.073 0.000 2.441 534 K HA -0.086 4.227 4.320 -0.012 0.000 0.273 534 K C -0.253 176.232 176.600 -0.193 0.000 1.090 534 K CA 0.447 56.670 56.287 -0.106 0.000 1.158 534 K CB -0.380 32.073 32.500 -0.079 0.000 0.847 534 K HN 0.525 nan 8.250 nan 0.000 0.483 535 D N 2.747 123.004 120.400 -0.238 0.000 2.346 535 D HA 0.026 4.659 4.640 -0.012 0.000 0.267 535 D C -0.439 175.644 176.300 -0.362 0.000 1.320 535 D CA 0.353 54.081 54.000 -0.453 0.000 0.951 535 D CB -0.036 40.571 40.800 -0.321 0.000 1.079 535 D HN 0.494 nan 8.370 nan 0.000 0.509 536 S N 0.211 115.654 115.700 -0.428 0.000 2.569 536 S HA 0.436 4.899 4.470 -0.012 0.000 0.280 536 S C 0.208 174.921 174.600 0.189 0.000 1.111 536 S CA -1.182 56.973 58.200 -0.076 0.000 0.887 536 S CB 1.167 64.339 63.200 -0.047 0.000 1.095 536 S HN 0.575 nan 8.310 nan 0.000 0.476 537 C N 1.802 121.318 119.300 0.360 0.000 2.642 537 C HA 0.434 4.887 4.460 -0.012 0.000 0.420 537 C C 1.874 177.035 174.990 0.286 0.000 1.349 537 C CA -0.357 58.918 59.018 0.429 0.000 1.821 537 C CB -0.988 26.867 27.740 0.193 0.000 2.637 537 C HN 0.748 nan 8.230 nan 0.000 0.605 538 V N 5.121 125.229 119.914 0.322 0.000 2.343 538 V HA 0.030 4.143 4.120 -0.012 0.000 0.247 538 V C 2.309 178.473 176.094 0.116 0.000 1.051 538 V CA 2.691 65.110 62.300 0.198 0.000 1.036 538 V CB -1.255 30.696 31.823 0.213 0.000 0.654 538 V HN 1.172 nan 8.190 nan 0.000 0.451 539 G N -0.687 108.171 108.800 0.096 0.000 2.832 539 G HA2 0.310 4.263 3.960 -0.012 0.000 0.187 539 G HA3 0.310 4.263 3.960 -0.012 0.000 0.187 539 G C 0.170 175.105 174.900 0.057 0.000 1.817 539 G CA 0.869 46.008 45.100 0.066 0.000 0.896 539 G HN 0.823 nan 8.290 nan 0.000 0.453 540 S N -1.998 113.730 115.700 0.047 0.000 2.580 540 S HA 0.556 5.019 4.470 -0.012 0.000 0.281 540 S C -1.825 172.793 174.600 0.031 0.000 1.129 540 S CA -0.645 57.578 58.200 0.040 0.000 0.862 540 S CB 1.788 65.009 63.200 0.034 0.000 1.090 540 S HN 1.422 nan 8.310 nan 0.000 0.451 541 L N 1.633 122.872 121.223 0.026 0.000 2.666 541 L HA 0.812 5.145 4.340 -0.012 0.000 0.259 541 L C -2.007 174.872 176.870 0.016 0.000 0.919 541 L CA -0.101 54.750 54.840 0.018 0.000 0.927 541 L CB 1.588 43.652 42.059 0.009 0.000 1.423 541 L HN 0.907 nan 8.230 nan 0.000 0.426 542 V N 4.350 124.273 119.914 0.015 0.000 2.971 542 V HA 0.730 4.843 4.120 -0.012 0.000 0.309 542 V C -1.007 175.095 176.094 0.014 0.000 1.130 542 V CA -0.808 61.500 62.300 0.014 0.000 0.964 542 V CB 2.397 34.229 31.823 0.015 0.000 1.029 542 V HN 0.483 nan 8.190 nan 0.000 0.427 543 V N 3.914 123.836 119.914 0.014 0.000 2.444 543 V HA 0.633 4.746 4.120 -0.012 0.000 0.294 543 V C -0.133 175.970 176.094 0.016 0.000 1.022 543 V CA -0.561 61.748 62.300 0.015 0.000 0.850 543 V CB 1.530 33.363 31.823 0.016 0.000 0.992 543 V HN 1.054 nan 8.190 nan 0.000 0.426 544 K N 1.932 122.342 120.400 0.016 0.000 2.263 544 K HA 0.745 5.058 4.320 -0.012 0.000 0.249 544 K C -0.518 176.092 176.600 0.017 0.000 1.076 544 K CA -0.758 55.539 56.287 0.017 0.000 0.884 544 K CB 1.878 34.387 32.500 0.015 0.000 1.394 544 K HN 0.377 nan 8.250 nan 0.000 0.476 545 S N -0.360 115.351 115.700 0.017 0.000 2.439 545 S HA 0.254 4.717 4.470 -0.012 0.000 0.282 545 S C 1.094 175.702 174.600 0.014 0.000 1.170 545 S CA -0.117 58.092 58.200 0.016 0.000 1.054 545 S CB 0.146 63.356 63.200 0.017 0.000 0.956 545 S HN 0.741 nan 8.310 nan 0.000 0.490 546 G N 3.983 112.791 108.800 0.013 0.000 2.553 546 G HA2 -0.192 3.761 3.960 -0.012 0.000 0.218 546 G HA3 -0.192 3.761 3.960 -0.012 0.000 0.218 546 G C 0.390 175.295 174.900 0.010 0.000 1.195 546 G CA 0.641 45.748 45.100 0.011 0.000 0.779 546 G HN 0.771 nan 8.290 nan 0.000 0.577 547 Q N 0.365 120.170 119.800 0.009 0.000 2.394 547 Q HA 0.144 4.477 4.340 -0.012 0.000 0.347 547 Q C 1.788 177.793 176.000 0.009 0.000 1.144 547 Q CA 0.545 56.353 55.803 0.008 0.000 1.050 547 Q CB 0.669 29.412 28.738 0.008 0.000 1.188 547 Q HN 0.483 nan 8.270 nan 0.000 0.406 548 S N 0.982 116.687 115.700 0.007 0.000 2.470 548 S HA -0.075 4.388 4.470 -0.012 0.000 0.225 548 S C 0.398 175.002 174.600 0.008 0.000 1.006 548 S CA 0.466 58.670 58.200 0.007 0.000 0.934 548 S CB 0.205 63.409 63.200 0.006 0.000 0.778 548 S HN 0.678 nan 8.310 nan 0.000 0.517 549 E N 1.764 121.969 120.200 0.008 0.000 2.129 549 E HA 0.416 4.759 4.350 -0.012 0.000 0.268 549 E C -1.937 174.668 176.600 0.009 0.000 0.900 549 E CA -0.610 55.795 56.400 0.008 0.000 0.755 549 E CB 0.945 30.649 29.700 0.007 0.000 1.117 549 E HN -0.031 nan 8.360 nan 0.000 0.410 550 D N 3.329 123.735 120.400 0.011 0.000 2.317 550 D HA 0.329 4.962 4.640 -0.012 0.000 0.234 550 D C -0.538 175.770 176.300 0.013 0.000 1.112 550 D CA -0.231 53.777 54.000 0.013 0.000 0.840 550 D CB 0.747 41.557 40.800 0.016 0.000 1.078 550 D HN 0.275 nan 8.370 nan 0.000 0.486 551 R N 1.923 122.430 120.500 0.012 0.000 2.670 551 R HA 0.319 4.652 4.340 -0.012 0.000 0.289 551 R C -0.275 176.032 176.300 0.011 0.000 0.965 551 R CA -0.893 55.214 56.100 0.011 0.000 0.899 551 R CB 1.672 31.977 30.300 0.007 0.000 1.173 551 R HN 0.316 nan 8.270 nan 0.000 0.456 552 Q N 2.995 122.802 119.800 0.013 0.000 2.256 552 Q HA 0.061 4.394 4.340 -0.012 0.000 0.281 552 Q C -1.952 174.049 176.000 0.001 0.000 1.162 552 Q CA -1.011 54.799 55.803 0.011 0.000 0.943 552 Q CB -0.320 28.426 28.738 0.013 0.000 1.195 552 Q HN 0.182 nan 8.270 nan 0.000 0.403 553 P HA 0.006 nan 4.420 nan 0.000 0.271 553 P C -0.569 176.723 177.300 -0.013 0.000 1.216 553 P CA -0.169 62.929 63.100 -0.003 0.000 0.771 553 P CB 0.610 32.312 31.700 0.002 0.000 0.864 554 V N 4.813 124.716 119.914 -0.019 0.000 2.953 554 V HA 0.206 4.319 4.120 -0.012 0.000 0.304 554 V C -1.944 174.135 176.094 -0.024 0.000 1.073 554 V CA -1.748 60.535 62.300 -0.030 0.000 1.064 554 V CB -0.107 31.698 31.823 -0.031 0.000 1.047 554 V HN 0.524 nan 8.190 nan 0.000 0.478 555 P HA 0.262 nan 4.420 nan 0.000 0.260 555 P C 0.796 178.086 177.300 -0.017 0.000 1.207 555 P CA 1.507 64.593 63.100 -0.023 0.000 0.780 555 P CB 0.166 31.848 31.700 -0.031 0.000 0.789 556 G N 1.958 110.752 108.800 -0.011 0.000 2.284 556 G HA2 -0.190 3.763 3.960 -0.012 0.000 0.201 556 G HA3 -0.190 3.763 3.960 -0.012 0.000 0.201 556 G C 0.211 175.107 174.900 -0.006 0.000 0.998 556 G CA -0.346 44.749 45.100 -0.008 0.000 0.651 556 G HN 0.623 nan 8.290 nan 0.000 0.489 557 Q N 0.620 120.416 119.800 -0.006 0.000 2.368 557 Q HA 0.502 4.835 4.340 -0.012 0.000 0.237 557 Q C -0.051 175.949 176.000 -0.000 0.000 0.987 557 Q CA -0.265 55.535 55.803 -0.004 0.000 0.896 557 Q CB 0.386 29.121 28.738 -0.005 0.000 1.241 557 Q HN 0.471 nan 8.270 nan 0.000 0.485 558 Q N 2.812 122.612 119.800 0.000 0.000 2.294 558 Q HA 0.290 4.623 4.340 -0.012 0.000 0.257 558 Q C -0.679 175.324 176.000 0.004 0.000 0.955 558 Q CA -0.005 55.799 55.803 0.002 0.000 0.936 558 Q CB 0.866 29.605 28.738 0.002 0.000 1.188 558 Q HN 0.520 nan 8.270 nan 0.000 0.420 559 M N 0.017 119.621 119.600 0.006 0.000 2.106 559 M HA 0.420 4.893 4.480 -0.012 0.000 0.288 559 M C -0.897 175.409 176.300 0.010 0.000 0.941 559 M CA -0.735 54.570 55.300 0.008 0.000 0.934 559 M CB 1.672 34.278 32.600 0.010 0.000 1.551 559 M HN 0.160 nan 8.290 nan 0.000 0.437 560 T N 3.957 118.516 114.554 0.009 0.000 2.934 560 T HA 0.277 4.620 4.350 -0.012 0.000 0.306 560 T C -0.564 174.144 174.700 0.012 0.000 1.042 560 T CA 0.148 62.254 62.100 0.010 0.000 1.145 560 T CB 0.330 69.203 68.868 0.008 0.000 0.982 560 T HN 0.596 nan 8.240 nan 0.000 0.544 561 L N 3.908 125.139 121.223 0.013 0.000 2.342 561 L HA 0.426 4.759 4.340 -0.012 0.000 0.276 561 L C 0.046 176.925 176.870 0.015 0.000 0.997 561 L CA -0.352 54.497 54.840 0.015 0.000 0.838 561 L CB 1.169 43.238 42.059 0.017 0.000 1.224 561 L HN 0.474 nan 8.230 nan 0.000 0.416 562 K N 3.987 124.396 120.400 0.015 0.000 2.154 562 K HA 0.688 5.001 4.320 -0.012 0.000 0.264 562 K C -1.223 175.386 176.600 0.016 0.000 1.008 562 K CA -0.352 55.943 56.287 0.014 0.000 0.937 562 K CB 0.758 33.266 32.500 0.013 0.000 1.002 562 K HN 0.569 nan 8.250 nan 0.000 0.469 563 I N 1.680 122.260 120.570 0.017 0.000 2.785 563 I HA 0.136 4.299 4.170 -0.012 0.000 0.293 563 I C -1.536 174.593 176.117 0.020 0.000 1.446 563 I CA -0.383 60.928 61.300 0.018 0.000 1.028 563 I CB 2.469 40.481 38.000 0.020 0.000 1.349 563 I HN 0.580 nan 8.210 nan 0.000 0.438 564 E N 3.614 123.826 120.200 0.021 0.000 2.283 564 E HA 0.719 5.062 4.350 -0.012 0.000 0.258 564 E C -0.434 176.182 176.600 0.026 0.000 0.893 564 E CA -0.718 55.696 56.400 0.023 0.000 0.798 564 E CB 2.418 32.129 29.700 0.019 0.000 1.242 564 E HN 0.783 nan 8.360 nan 0.000 0.414 565 G N 2.010 110.830 108.800 0.034 0.000 2.870 565 G HA2 0.271 4.224 3.960 -0.012 0.000 0.299 565 G HA3 0.271 4.224 3.960 -0.012 0.000 0.299 565 G C -1.131 173.800 174.900 0.051 0.000 1.324 565 G CA -0.688 44.434 45.100 0.037 0.000 0.808 565 G HN 0.369 nan 8.290 nan 0.000 0.535 566 D N 0.266 120.697 120.400 0.052 0.000 2.345 566 D HA 0.263 4.895 4.640 -0.012 0.000 0.247 566 D C -0.301 176.058 176.300 0.100 0.000 1.108 566 D CA 0.151 54.192 54.000 0.069 0.000 0.894 566 D CB 1.567 42.397 40.800 0.049 0.000 1.203 566 D HN 0.323 nan 8.370 nan 0.000 0.430 567 H N -0.269 118.809 119.070 0.014 0.000 2.707 567 H HA 0.306 4.855 4.556 -0.012 0.000 0.359 567 H C 1.414 176.749 175.328 0.013 0.000 1.113 567 H CA 1.144 57.199 56.048 0.012 0.000 1.422 567 H CB 0.727 30.496 29.762 0.012 0.000 1.443 567 H HN 0.638 nan 8.280 nan 0.000 0.591 568 G N 2.028 110.442 108.800 -0.643 0.000 2.220 568 G HA2 -0.267 3.686 3.960 -0.012 0.000 0.269 568 G HA3 -0.267 3.686 3.960 -0.012 0.000 0.269 568 G C 0.442 175.241 174.900 -0.169 0.000 0.977 568 G CA 0.505 45.336 45.100 -0.448 0.000 0.634 568 G HN 0.980 nan 8.290 nan 0.000 0.539 569 A N 0.047 122.814 122.820 -0.090 0.000 2.388 569 A HA 0.691 5.004 4.320 -0.012 0.000 0.257 569 A C 0.717 178.289 177.584 -0.020 0.000 1.095 569 A CA 0.634 52.651 52.037 -0.034 0.000 0.791 569 A CB 0.330 19.327 19.000 -0.004 0.000 1.029 569 A HN 0.831 nan 8.150 nan 0.000 0.489 570 R N 1.407 121.902 120.500 -0.008 0.000 2.500 570 R HA 0.578 4.911 4.340 -0.012 0.000 0.275 570 R C -1.321 174.990 176.300 0.019 0.000 1.051 570 R CA -0.196 55.907 56.100 0.006 0.000 1.088 570 R CB 0.763 31.070 30.300 0.011 0.000 1.063 570 R HN 0.470 nan 8.270 nan 0.000 0.511 571 V N 4.587 124.516 119.914 0.025 0.000 2.760 571 V HA 0.376 4.489 4.120 -0.012 0.000 0.309 571 V C -0.732 175.386 176.094 0.041 0.000 1.077 571 V CA -0.856 61.462 62.300 0.030 0.000 0.910 571 V CB 1.853 33.689 31.823 0.022 0.000 1.008 571 V HN 0.682 nan 8.190 nan 0.000 0.424 572 V N 3.436 123.384 119.914 0.056 0.000 2.628 572 V HA 0.931 5.044 4.120 -0.012 0.000 0.306 572 V C -0.841 175.288 176.094 0.058 0.000 1.045 572 V CA -0.785 61.558 62.300 0.071 0.000 0.905 572 V CB 1.538 33.440 31.823 0.131 0.000 0.997 572 V HN 0.834 nan 8.190 nan 0.000 0.436 573 L N 3.449 124.703 121.223 0.053 0.000 2.445 573 L HA 1.027 5.360 4.340 -0.012 0.000 0.262 573 L C -0.703 176.197 176.870 0.051 0.000 0.974 573 L CA -1.012 53.855 54.840 0.046 0.000 0.822 573 L CB 1.935 44.015 42.059 0.035 0.000 1.339 573 L HN 0.815 nan 8.230 nan 0.000 0.409 574 V N 0.576 120.524 119.914 0.057 0.000 2.924 574 V HA 0.936 5.049 4.120 -0.012 0.000 0.300 574 V C -0.898 175.238 176.094 0.070 0.000 1.227 574 V CA 0.227 62.566 62.300 0.064 0.000 0.954 574 V CB 1.956 33.828 31.823 0.081 0.000 1.055 574 V HN 1.302 nan 8.190 nan 0.000 0.429 575 A N 4.963 127.822 122.820 0.065 0.000 2.282 575 A HA 0.974 5.287 4.320 -0.012 0.000 0.319 575 A C -0.792 176.844 177.584 0.087 0.000 1.121 575 A CA -0.546 51.535 52.037 0.073 0.000 0.836 575 A CB 1.781 20.814 19.000 0.055 0.000 1.146 575 A HN 1.688 nan 8.150 nan 0.000 0.494 576 V N 1.534 121.516 119.914 0.113 0.000 2.711 576 V HA 0.212 4.325 4.120 -0.012 0.000 0.304 576 V C -0.836 175.298 176.094 0.066 0.000 1.097 576 V CA -0.955 61.402 62.300 0.094 0.000 0.906 576 V CB 1.791 33.753 31.823 0.232 0.000 1.015 576 V HN 0.994 nan 8.190 nan 0.000 0.427 577 D N 3.014 123.393 120.400 -0.036 0.000 2.493 577 D HA 0.041 4.674 4.640 -0.012 0.000 0.240 577 D C 0.854 177.121 176.300 -0.055 0.000 1.142 577 D CA 0.314 54.297 54.000 -0.029 0.000 0.872 577 D CB 1.141 41.912 40.800 -0.049 0.000 1.173 577 D HN 0.522 nan 8.370 nan 0.000 0.467 578 K N 1.811 122.256 120.400 0.075 0.000 2.611 578 K HA 0.031 4.344 4.320 -0.012 0.000 0.193 578 K C 1.402 178.036 176.600 0.057 0.000 1.026 578 K CA 0.119 56.497 56.287 0.153 0.000 1.063 578 K CB 0.187 32.795 32.500 0.180 0.000 0.839 578 K HN 0.442 nan 8.250 nan 0.000 0.505 579 G N -0.404 108.378 108.800 -0.030 0.000 3.088 579 G HA2 0.008 3.961 3.960 -0.012 0.000 0.217 579 G HA3 0.008 3.961 3.960 -0.012 0.000 0.217 579 G C 1.015 175.829 174.900 -0.144 0.000 1.159 579 G CA -0.138 44.932 45.100 -0.049 0.000 0.760 579 G HN 0.097 nan 8.290 nan 0.000 0.550 580 V N -0.422 119.301 119.914 -0.318 0.000 3.431 580 V HA 0.238 4.351 4.120 -0.012 0.000 0.253 580 V C 0.973 176.791 176.094 -0.459 0.000 1.184 580 V CA 0.259 62.278 62.300 -0.469 0.000 1.104 580 V CB -0.433 30.981 31.823 -0.682 0.000 0.799 580 V HN 0.223 nan 8.190 nan 0.000 0.462 581 F N -0.014 119.888 119.950 -0.079 0.000 2.898 581 F HA 0.401 4.921 4.527 -0.012 0.000 0.290 581 F C 1.052 176.809 175.800 -0.071 0.000 1.195 581 F CA -0.055 57.903 58.000 -0.070 0.000 1.387 581 F CB -0.109 38.868 39.000 -0.037 0.000 0.976 581 F HN -0.085 nan 8.300 nan 0.000 0.510 582 V N -0.612 119.299 119.914 -0.004 0.000 3.382 582 V HA 0.075 4.188 4.120 -0.012 0.000 0.296 582 V C 1.108 177.142 176.094 -0.100 0.000 1.529 582 V CA 0.338 62.608 62.300 -0.052 0.000 1.048 582 V CB 0.454 32.214 31.823 -0.104 0.000 0.878 582 V HN 0.239 nan 8.190 nan 0.000 0.442 583 L N -0.314 120.836 121.223 -0.122 0.000 2.577 583 L HA 0.473 4.806 4.340 -0.012 0.000 0.225 583 L C 0.570 177.379 176.870 -0.102 0.000 1.053 583 L CA 0.721 55.480 54.840 -0.137 0.000 0.866 583 L CB 0.185 42.111 42.059 -0.222 0.000 1.132 583 L HN 0.280 nan 8.230 nan 0.000 0.486 584 N N 0.443 119.095 118.700 -0.080 0.000 2.537 584 N HA 0.227 4.960 4.740 -0.012 0.000 0.281 584 N C -0.809 174.762 175.510 0.103 0.000 1.097 584 N CA -0.314 52.725 53.050 -0.019 0.000 0.964 584 N CB 1.276 39.722 38.487 -0.067 0.000 1.588 584 N HN 0.194 nan 8.380 nan 0.000 0.511 585 K N 1.167 121.632 120.400 0.109 0.000 2.826 585 K HA 0.394 4.707 4.320 -0.012 0.000 0.206 585 K C -0.535 176.093 176.600 0.046 0.000 1.116 585 K CA -0.469 55.900 56.287 0.136 0.000 1.045 585 K CB 0.342 32.886 32.500 0.073 0.000 0.758 585 K HN 0.235 nan 8.250 nan 0.000 0.465 586 K N 0.514 120.952 120.400 0.062 0.000 2.288 586 K HA 0.402 4.715 4.320 -0.012 0.000 0.234 586 K C -0.285 176.361 176.600 0.076 0.000 1.037 586 K CA -0.889 55.427 56.287 0.049 0.000 0.914 586 K CB 0.573 33.098 32.500 0.042 0.000 1.197 586 K HN 0.201 nan 8.250 nan 0.000 0.471 587 N N -0.477 118.268 118.700 0.076 0.000 2.815 587 N HA -0.233 4.500 4.740 -0.012 0.000 0.247 587 N C -0.697 174.881 175.510 0.113 0.000 1.030 587 N CA 0.826 53.939 53.050 0.106 0.000 0.881 587 N CB -0.920 37.651 38.487 0.141 0.000 1.134 587 N HN 0.422 nan 8.380 nan 0.000 0.582 588 K N 0.344 120.789 120.400 0.075 0.000 2.386 588 K HA 0.457 4.770 4.320 -0.012 0.000 0.249 588 K C -0.149 176.474 176.600 0.038 0.000 1.055 588 K CA -0.331 55.986 56.287 0.050 0.000 0.930 588 K CB 0.480 32.954 32.500 -0.043 0.000 1.230 588 K HN -0.003 nan 8.250 nan 0.000 0.507 589 L N 0.275 121.504 121.223 0.010 0.000 2.356 589 L HA 0.329 4.662 4.340 -0.012 0.000 0.277 589 L C -1.197 175.652 176.870 -0.036 0.000 0.996 589 L CA 0.192 55.030 54.840 -0.002 0.000 0.822 589 L CB 1.900 43.953 42.059 -0.008 0.000 1.256 589 L HN 0.471 nan 8.230 nan 0.000 0.413 590 T N 3.229 117.765 114.554 -0.030 0.000 2.824 590 T HA 0.212 4.555 4.350 -0.012 0.000 0.282 590 T C 0.541 175.210 174.700 -0.051 0.000 0.993 590 T CA -0.174 61.908 62.100 -0.030 0.000 0.967 590 T CB 1.827 70.694 68.868 -0.001 0.000 0.960 590 T HN 0.638 nan 8.240 nan 0.000 0.441 591 Q N 2.146 121.913 119.800 -0.056 0.000 2.124 591 Q HA -0.081 4.252 4.340 -0.012 0.000 0.202 591 Q C 2.323 178.322 176.000 -0.000 0.000 0.977 591 Q CA 1.843 57.586 55.803 -0.099 0.000 0.850 591 Q CB -0.491 28.233 28.738 -0.022 0.000 0.901 591 Q HN 0.633 nan 8.270 nan 0.000 0.429 592 S N -0.768 114.987 115.700 0.092 0.000 2.442 592 S HA -0.067 4.396 4.470 -0.012 0.000 0.236 592 S C 1.282 175.944 174.600 0.104 0.000 1.007 592 S CA 1.015 59.307 58.200 0.154 0.000 0.965 592 S CB -0.064 63.201 63.200 0.108 0.000 0.773 592 S HN 0.411 nan 8.310 nan 0.000 0.504 593 K N 0.260 120.685 120.400 0.042 0.000 2.426 593 K HA 0.157 4.470 4.320 -0.012 0.000 0.193 593 K C 1.294 177.898 176.600 0.006 0.000 1.028 593 K CA 0.058 56.367 56.287 0.037 0.000 1.047 593 K CB 0.130 32.650 32.500 0.033 0.000 0.821 593 K HN 0.335 nan 8.250 nan 0.000 0.513 594 I N -0.258 120.264 120.570 -0.079 0.000 2.188 594 I HA -0.162 4.001 4.170 -0.012 0.000 0.237 594 I C 1.852 177.839 176.117 -0.216 0.000 1.073 594 I CA 1.435 62.584 61.300 -0.252 0.000 1.359 594 I CB -1.299 36.391 38.000 -0.518 0.000 1.083 594 I HN 0.236 nan 8.210 nan 0.000 0.412 595 W N 1.311 122.588 121.300 -0.037 0.000 2.374 595 W HA -0.190 4.463 4.660 -0.011 0.000 0.288 595 W C 2.190 178.709 176.519 -0.000 0.000 1.218 595 W CA 0.708 58.044 57.345 -0.015 0.000 1.245 595 W CB -0.639 28.826 29.460 0.009 0.000 1.126 595 W HN 0.189 nan 8.180 nan 0.000 0.545 596 D N 0.163 120.686 120.400 0.205 0.000 2.311 596 D HA -0.128 4.505 4.640 -0.012 0.000 0.212 596 D C 1.772 178.125 176.300 0.088 0.000 0.972 596 D CA 1.042 55.121 54.000 0.132 0.000 0.887 596 D CB 0.233 41.093 40.800 0.100 0.000 0.915 596 D HN 0.077 nan 8.370 nan 0.000 0.497 597 V N -0.546 119.402 119.914 0.058 0.000 3.263 597 V HA -0.019 4.094 4.120 -0.012 0.000 0.248 597 V C 2.219 178.281 176.094 -0.053 0.000 1.145 597 V CA 0.266 62.577 62.300 0.018 0.000 1.107 597 V CB 0.807 32.650 31.823 0.034 0.000 0.797 597 V HN -0.022 nan 8.190 nan 0.000 0.467 598 V N 0.281 120.152 119.914 -0.072 0.000 3.510 598 V HA -0.005 4.108 4.120 -0.012 0.000 0.270 598 V C 2.245 178.416 176.094 0.128 0.000 1.201 598 V CA 1.295 63.542 62.300 -0.089 0.000 1.166 598 V CB -0.201 31.608 31.823 -0.023 0.000 0.825 598 V HN 0.484 nan 8.190 nan 0.000 0.484 599 E N 0.843 121.123 120.200 0.133 0.000 2.162 599 E HA -0.021 4.322 4.350 -0.012 0.000 0.193 599 E C 2.035 178.694 176.600 0.099 0.000 0.953 599 E CA 0.477 56.964 56.400 0.145 0.000 0.849 599 E CB 0.166 29.958 29.700 0.153 0.000 0.810 599 E HN 0.504 nan 8.360 nan 0.000 0.470 600 K N 0.449 120.895 120.400 0.076 0.000 2.286 600 K HA -0.068 4.245 4.320 -0.012 0.000 0.203 600 K C 0.941 177.588 176.600 0.077 0.000 1.045 600 K CA 1.010 57.331 56.287 0.056 0.000 0.935 600 K CB -0.012 32.516 32.500 0.046 0.000 0.737 600 K HN -0.034 nan 8.250 nan 0.000 0.460 601 A N 1.720 124.613 122.820 0.122 0.000 3.290 601 A HA 0.106 4.419 4.320 -0.012 0.000 0.297 601 A C -0.871 176.836 177.584 0.204 0.000 1.285 601 A CA -0.587 51.566 52.037 0.193 0.000 1.060 601 A CB -0.036 19.169 19.000 0.342 0.000 1.114 601 A HN 0.009 nan 8.150 nan 0.000 0.601 602 D N 0.087 120.564 120.400 0.128 0.000 2.326 602 D HA 0.483 5.116 4.640 -0.012 0.000 0.248 602 D C 1.178 177.520 176.300 0.071 0.000 1.001 602 D CA -0.529 53.536 54.000 0.109 0.000 0.961 602 D CB 1.285 42.126 40.800 0.069 0.000 1.183 602 D HN 0.290 nan 8.370 nan 0.000 0.502 603 I N -1.302 119.306 120.570 0.063 0.000 3.941 603 I HA 0.434 4.597 4.170 -0.012 0.000 0.321 603 I C 0.990 177.125 176.117 0.029 0.000 1.284 603 I CA -0.476 60.851 61.300 0.046 0.000 1.226 603 I CB 0.307 38.337 38.000 0.051 0.000 1.045 603 I HN 0.185 nan 8.210 nan 0.000 0.420 604 G N 0.232 109.040 108.800 0.014 0.000 2.390 604 G HA2 0.409 4.362 3.960 -0.012 0.000 0.270 604 G HA3 0.409 4.362 3.960 -0.012 0.000 0.270 604 G C 0.095 174.938 174.900 -0.096 0.000 1.211 604 G CA -0.261 44.823 45.100 -0.026 0.000 0.842 604 G HN 0.414 nan 8.290 nan 0.000 0.519 605 c N 0.001 118.542 118.600 -0.098 0.000 2.854 605 c HA 0.250 4.813 4.570 -0.012 0.000 0.524 605 c C 1.300 175.297 174.090 -0.156 0.000 1.332 605 c CA 0.146 56.403 56.329 -0.121 0.000 2.553 605 c CB 0.151 42.630 42.510 -0.051 0.000 3.360 605 c HN 0.580 nan 8.230 nan 0.000 0.541 606 T N 3.086 117.586 114.554 -0.089 0.000 3.355 606 T HA 0.194 4.537 4.350 -0.012 0.000 0.376 606 T C -1.884 172.776 174.700 -0.066 0.000 1.683 606 T CA -0.384 61.676 62.100 -0.067 0.000 1.269 606 T CB 0.655 69.549 68.868 0.044 0.000 1.158 606 T HN 0.248 nan 8.240 nan 0.000 0.703 607 P HA -0.092 nan 4.420 nan 0.000 0.216 607 P C 1.887 179.255 177.300 0.114 0.000 1.150 607 P CA 0.754 63.737 63.100 -0.196 0.000 0.837 607 P CB 0.063 31.229 31.700 -0.890 0.000 0.786 608 G N -0.928 107.963 108.800 0.151 0.000 2.440 608 G HA2 -0.128 3.825 3.960 -0.012 0.000 0.218 608 G HA3 -0.128 3.825 3.960 -0.012 0.000 0.218 608 G C 0.619 175.667 174.900 0.248 0.000 1.154 608 G CA 1.384 46.624 45.100 0.234 0.000 0.767 608 G HN 0.507 nan 8.290 nan 0.000 0.552 609 S N -2.942 112.923 115.700 0.276 0.000 2.800 609 S HA 0.695 5.158 4.470 -0.012 0.000 0.293 609 S C -0.617 174.257 174.600 0.458 0.000 1.209 609 S CA -0.258 58.181 58.200 0.399 0.000 0.884 609 S CB 1.551 65.080 63.200 0.547 0.000 1.244 609 S HN 1.091 nan 8.310 nan 0.000 0.540 610 G N -0.381 108.667 108.800 0.413 0.000 2.719 610 G HA2 0.552 4.505 3.960 -0.012 0.000 0.298 610 G HA3 0.552 4.505 3.960 -0.012 0.000 0.298 610 G C -0.367 174.153 174.900 -0.633 0.000 1.411 610 G CA -0.726 44.348 45.100 -0.044 0.000 0.991 610 G HN 0.629 nan 8.290 nan 0.000 0.509 611 K N -0.464 119.178 120.400 -1.262 0.000 1.984 611 K HA 0.022 4.335 4.320 -0.012 0.000 0.209 611 K C 0.573 176.714 176.600 -0.765 0.000 1.046 611 K CA 1.873 57.518 56.287 -1.070 0.000 0.934 611 K CB 0.125 32.158 32.500 -0.778 0.000 0.717 611 K HN 0.749 nan 8.250 nan 0.000 0.438 612 D N -2.287 117.681 120.400 -0.720 0.000 2.592 612 D HA -0.031 4.602 4.640 -0.012 0.000 0.263 612 D C 0.664 176.578 176.300 -0.644 0.000 1.132 612 D CA -0.723 52.771 54.000 -0.843 0.000 0.996 612 D CB -0.159 40.301 40.800 -0.568 0.000 1.442 612 D HN 0.134 nan 8.370 nan 0.000 0.486 613 Y N -1.522 118.511 120.300 -0.446 0.000 2.446 613 Y HA 0.092 4.636 4.550 -0.010 0.000 0.287 613 Y C 1.802 177.708 175.900 0.010 0.000 1.159 613 Y CA 1.242 59.283 58.100 -0.099 0.000 1.297 613 Y CB -0.672 37.756 38.460 -0.054 0.000 0.974 613 Y HN 0.388 nan 8.280 nan 0.000 0.557 614 A N 1.050 123.574 122.820 -0.493 0.000 1.997 614 A HA 0.233 4.546 4.320 -0.012 0.000 0.212 614 A C 2.398 179.969 177.584 -0.023 0.000 1.178 614 A CA 0.674 52.627 52.037 -0.139 0.000 0.698 614 A CB -1.222 17.549 19.000 -0.382 0.000 0.842 614 A HN 0.527 nan 8.150 nan 0.000 0.458 615 G N -0.298 108.387 108.800 -0.191 0.000 2.418 615 G HA2 -0.124 3.829 3.960 -0.012 0.000 0.217 615 G HA3 -0.124 3.829 3.960 -0.012 0.000 0.217 615 G C 1.447 176.299 174.900 -0.079 0.000 1.158 615 G CA 1.183 46.194 45.100 -0.147 0.000 0.771 615 G HN 0.261 nan 8.290 nan 0.000 0.545 616 V N 0.224 120.062 119.914 -0.126 0.000 2.688 616 V HA -0.141 3.972 4.120 -0.012 0.000 0.256 616 V C 2.434 178.409 176.094 -0.198 0.000 1.084 616 V CA 1.482 63.699 62.300 -0.137 0.000 1.103 616 V CB -0.503 31.216 31.823 -0.173 0.000 0.688 616 V HN 0.347 nan 8.190 nan 0.000 0.480 617 F N -0.009 119.962 119.950 0.035 0.000 2.179 617 F HA -0.042 4.478 4.527 -0.012 0.000 0.292 617 F C 2.595 178.425 175.800 0.051 0.000 1.089 617 F CA 1.497 59.532 58.000 0.058 0.000 1.295 617 F CB -0.833 38.208 39.000 0.067 0.000 1.041 617 F HN -0.000 nan 8.300 nan 0.000 0.487 618 S N -0.842 114.983 115.700 0.209 0.000 2.474 618 S HA -0.106 4.357 4.470 -0.012 0.000 0.235 618 S C 0.463 175.115 174.600 0.086 0.000 0.997 618 S CA 0.964 59.238 58.200 0.122 0.000 0.949 618 S CB -0.355 62.892 63.200 0.080 0.000 0.766 618 S HN 0.245 nan 8.310 nan 0.000 0.517 619 D N 0.765 121.212 120.400 0.078 0.000 2.706 619 D HA 0.553 5.186 4.640 -0.012 0.000 0.236 619 D C 0.769 177.097 176.300 0.047 0.000 1.231 619 D CA 0.065 54.104 54.000 0.066 0.000 0.828 619 D CB 0.451 41.316 40.800 0.107 0.000 1.015 619 D HN 0.349 nan 8.370 nan 0.000 0.484 620 A N -0.891 121.964 122.820 0.059 0.000 2.604 620 A HA 0.505 4.818 4.320 -0.012 0.000 0.157 620 A C 1.196 178.832 177.584 0.087 0.000 1.680 620 A CA 0.244 52.319 52.037 0.063 0.000 1.227 620 A CB 0.124 19.177 19.000 0.087 0.000 1.493 620 A HN 0.274 nan 8.150 nan 0.000 0.453 621 G N -0.043 108.819 108.800 0.103 0.000 2.580 621 G HA2 0.062 4.015 3.960 -0.012 0.000 0.204 621 G HA3 0.062 4.015 3.960 -0.012 0.000 0.204 621 G C -0.583 174.400 174.900 0.138 0.000 1.107 621 G CA 0.096 45.258 45.100 0.104 0.000 0.881 621 G HN 0.960 nan 8.290 nan 0.000 0.497 622 L N 0.048 121.380 121.223 0.181 0.000 2.506 622 L HA 0.764 5.097 4.340 -0.012 0.000 0.257 622 L C 0.140 177.111 176.870 0.169 0.000 0.964 622 L CA -0.639 54.325 54.840 0.206 0.000 0.836 622 L CB 2.663 44.929 42.059 0.346 0.000 1.384 622 L HN 0.417 nan 8.230 nan 0.000 0.410 623 T N -0.986 113.608 114.554 0.066 0.000 2.772 623 T HA 0.530 4.873 4.350 -0.012 0.000 0.288 623 T C -0.732 173.896 174.700 -0.120 0.000 0.994 623 T CA -0.411 61.688 62.100 -0.002 0.000 0.951 623 T CB 0.832 69.699 68.868 -0.002 0.000 0.933 623 T HN 0.305 nan 8.240 nan 0.000 0.447 624 F N 3.226 122.929 119.950 -0.412 0.000 2.371 624 F HA 0.668 5.188 4.527 -0.011 0.000 0.329 624 F C -0.013 175.643 175.800 -0.240 0.000 1.107 624 F CA 0.256 57.946 58.000 -0.517 0.000 1.137 624 F CB 1.279 39.697 39.000 -0.970 0.000 1.214 624 F HN 0.830 nan 8.300 nan 0.000 0.536 625 T N 2.277 116.335 114.554 -0.827 0.000 2.827 625 T HA 0.538 4.881 4.350 -0.012 0.000 0.328 625 T C -1.317 173.050 174.700 -0.555 0.000 1.598 625 T CA -0.824 61.038 62.100 -0.398 0.000 1.043 625 T CB 1.367 70.114 68.868 -0.201 0.000 1.447 625 T HN 0.762 nan 8.240 nan 0.000 0.491 626 S N -0.174 115.422 115.700 -0.174 0.000 2.800 626 S HA 0.724 5.187 4.470 -0.012 0.000 0.293 626 S C -0.018 174.581 174.600 -0.001 0.000 1.209 626 S CA -0.225 57.918 58.200 -0.096 0.000 0.884 626 S CB 1.235 64.471 63.200 0.060 0.000 1.244 626 S HN 1.201 nan 8.310 nan 0.000 0.540 627 S N -0.760 114.948 115.700 0.012 0.000 2.624 627 S HA 0.553 5.016 4.470 -0.012 0.000 0.246 627 S C -0.185 174.426 174.600 0.018 0.000 1.072 627 S CA -0.212 58.005 58.200 0.029 0.000 1.045 627 S CB -0.465 62.762 63.200 0.046 0.000 0.851 627 S HN 0.605 nan 8.310 nan 0.000 0.480 628 S N -0.253 115.468 115.700 0.035 0.000 2.968 628 S HA 0.529 4.992 4.470 -0.012 0.000 0.243 628 S C 0.936 175.564 174.600 0.047 0.000 0.799 628 S CA -0.087 58.130 58.200 0.029 0.000 1.101 628 S CB 0.400 63.605 63.200 0.009 0.000 1.313 628 S HN 1.126 nan 8.310 nan 0.000 0.521 629 G N 1.300 110.137 108.800 0.062 0.000 2.349 629 G HA2 -0.226 3.727 3.960 -0.012 0.000 0.213 629 G HA3 -0.226 3.727 3.960 -0.012 0.000 0.213 629 G C -0.078 174.882 174.900 0.100 0.000 1.044 629 G CA -0.511 44.627 45.100 0.064 0.000 0.633 629 G HN 0.437 nan 8.290 nan 0.000 0.506 630 Q N 1.724 121.616 119.800 0.153 0.000 2.311 630 Q HA 0.562 4.895 4.340 -0.012 0.000 0.272 630 Q C 0.437 176.622 176.000 0.308 0.000 1.012 630 Q CA 0.996 56.940 55.803 0.235 0.000 0.891 630 Q CB 0.778 29.674 28.738 0.263 0.000 1.201 630 Q HN 0.869 nan 8.270 nan 0.000 0.391 631 Q N -0.620 119.315 119.800 0.225 0.000 2.633 631 Q HA 0.610 4.943 4.340 -0.012 0.000 0.289 631 Q C -1.057 174.984 176.000 0.068 0.000 0.940 631 Q CA -1.067 54.867 55.803 0.218 0.000 0.785 631 Q CB 0.716 29.517 28.738 0.106 0.000 1.467 631 Q HN 0.554 nan 8.270 nan 0.000 0.401 632 T N -1.444 113.148 114.554 0.064 0.000 2.824 632 T HA 0.725 5.068 4.350 -0.012 0.000 0.277 632 T C 0.510 175.203 174.700 -0.011 0.000 0.975 632 T CA -0.314 61.791 62.100 0.009 0.000 0.966 632 T CB 0.811 69.717 68.868 0.062 0.000 1.054 632 T HN 0.834 nan 8.240 nan 0.000 0.533 633 A N 1.215 124.025 122.820 -0.015 0.000 2.488 633 A HA 0.242 4.555 4.320 -0.012 0.000 0.249 633 A C 0.624 178.207 177.584 -0.003 0.000 1.083 633 A CA -0.490 51.536 52.037 -0.018 0.000 0.768 633 A CB -0.343 18.646 19.000 -0.017 0.000 1.017 633 A HN 0.876 nan 8.150 nan 0.000 0.496 634 Q N 2.678 122.467 119.800 -0.017 0.000 2.300 634 Q HA 0.108 4.441 4.340 -0.012 0.000 0.262 634 Q C 0.055 176.065 176.000 0.018 0.000 1.109 634 Q CA -0.048 55.745 55.803 -0.017 0.000 0.905 634 Q CB 0.167 28.868 28.738 -0.061 0.000 1.280 634 Q HN 0.657 nan 8.270 nan 0.000 0.426 635 R N 3.602 124.129 120.500 0.045 0.000 2.205 635 R HA 0.346 4.679 4.340 -0.012 0.000 0.342 635 R C -0.262 176.105 176.300 0.111 0.000 1.058 635 R CA 0.347 56.485 56.100 0.064 0.000 0.904 635 R CB 0.558 30.892 30.300 0.057 0.000 1.089 635 R HN 0.716 nan 8.270 nan 0.000 0.471 636 A N 3.855 126.750 122.820 0.124 0.000 2.390 636 A HA 0.080 4.393 4.320 -0.012 0.000 0.232 636 A C 0.229 177.864 177.584 0.084 0.000 1.233 636 A CA -0.199 51.949 52.037 0.186 0.000 0.907 636 A CB 0.224 19.382 19.000 0.264 0.000 0.967 636 A HN 0.712 nan 8.150 nan 0.000 0.512 637 E N 0.800 121.034 120.200 0.057 0.000 1.963 637 E HA 0.460 4.803 4.350 -0.012 0.000 0.274 637 E C 0.803 177.415 176.600 0.019 0.000 1.061 637 E CA -0.267 56.153 56.400 0.033 0.000 0.847 637 E CB -0.062 29.657 29.700 0.031 0.000 1.083 637 E HN 0.414 nan 8.360 nan 0.000 0.402 638 L N 2.438 123.663 121.223 0.003 0.000 1.924 638 L HA -0.225 4.108 4.340 -0.012 0.000 0.222 638 L C 0.712 177.587 176.870 0.009 0.000 1.081 638 L CA 1.268 56.107 54.840 -0.002 0.000 0.780 638 L CB -0.446 41.604 42.059 -0.014 0.000 0.891 638 L HN 0.549 nan 8.230 nan 0.000 0.434 639 Q N 0.076 119.880 119.800 0.006 0.000 2.274 639 Q HA 0.086 4.419 4.340 -0.012 0.000 0.280 639 Q C -0.024 175.982 176.000 0.009 0.000 1.047 639 Q CA -0.117 55.691 55.803 0.008 0.000 0.907 639 Q CB 0.512 29.251 28.738 0.003 0.000 1.171 639 Q HN 0.286 nan 8.270 nan 0.000 0.381 640 c N 4.581 123.186 118.600 0.008 0.000 2.939 640 c HA -0.028 4.535 4.570 -0.012 0.000 0.377 640 c C -1.617 172.476 174.090 0.006 0.000 1.266 640 c CA -0.910 55.423 56.329 0.005 0.000 1.931 640 c CB -0.941 41.565 42.510 -0.007 0.000 2.591 640 c HN 0.704 nan 8.230 nan 0.000 0.733 641 P HA 0.060 nan 4.420 nan 0.000 0.252 641 P C -0.620 176.684 177.300 0.006 0.000 1.183 641 P CA 0.650 63.756 63.100 0.010 0.000 0.973 641 P CB -0.337 31.372 31.700 0.014 0.000 0.990 642 Q N 4.637 124.441 119.800 0.007 0.000 3.042 642 Q HA -0.091 4.242 4.340 -0.012 0.000 0.358 642 Q C -1.595 174.409 176.000 0.008 0.000 1.064 642 Q CA -0.803 55.003 55.803 0.006 0.000 1.188 642 Q CB -0.887 27.856 28.738 0.007 0.000 0.967 642 Q HN 0.412 nan 8.270 nan 0.000 0.414 643 P HA -0.085 nan 4.420 nan 0.000 0.256 643 P C -0.528 176.782 177.300 0.016 0.000 1.173 643 P CA 0.390 63.495 63.100 0.009 0.000 0.768 643 P CB 0.517 32.221 31.700 0.007 0.000 0.758 644 A N 4.051 126.882 122.820 0.018 0.000 2.840 644 A HA 0.524 4.837 4.320 -0.012 0.000 0.269 644 A C 0.932 178.534 177.584 0.029 0.000 1.439 644 A CA 0.381 52.431 52.037 0.021 0.000 1.083 644 A CB -1.387 17.624 19.000 0.019 0.000 1.019 644 A HN 0.757 nan 8.150 nan 0.000 0.607 645 A N 0.000 122.841 122.820 0.036 0.000 2.254 645 A HA 0.000 4.313 4.320 -0.012 0.000 0.244 645 A CA 0.000 52.068 52.037 0.051 0.000 0.836 645 A CB 0.000 19.030 19.000 0.049 0.000 0.831 645 A HN 0.000 nan 8.150 nan 0.000 0.486