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 2fsk_1_A DATA FIRST_RESID 2 DATA SEQUENCE VVVGLDVGYG DTKVIGVDGK RIIFPSRWAV TETESWGIGG KIPVLSTDGG DATA SEQUENCE QTKFIYGKYA SGNNIRVPQG DGRLASKEAF PLIAAALWES GIXXXXXPVD DATA SEQUENCE LVIGSGTPLG TFDLEVKAAK EALENKVLTV TGPEGEVRQF NITRLIXRPQ DATA SEQUENCE GVGAALYLLN QGIIEQQPGY GVVIDVGSRT TDVLTINLXD XEPVVELSFS DATA SEQUENCE LQIGVGDAIS ALSRKIAKET GFVVPFDLAQ EALSHPVXFR QKQVGGPEVS DATA SEQUENCE GPILEDLANR IIENIRLNLR GEVDRVTSLI PVGGGSNLIG DRFEEIAPGT DATA SEQUENCE LVKIKPEDLQ FANALGYRDA AERS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.110 176.094 0.026 0.000 1.182 2 V CA 0.000 62.315 62.300 0.025 0.000 1.235 2 V CB 0.000 31.844 31.823 0.035 0.000 1.184 3 V N 4.662 124.590 119.914 0.023 0.000 2.398 3 V HA 0.709 4.828 4.120 -0.002 0.000 0.286 3 V C -0.130 175.977 176.094 0.022 0.000 1.026 3 V CA -0.598 61.716 62.300 0.024 0.000 0.868 3 V CB 1.758 33.597 31.823 0.027 0.000 0.982 3 V HN 0.630 nan 8.190 nan 0.000 0.443 4 V N 3.145 123.071 119.914 0.020 0.000 2.715 4 V HA 0.802 4.921 4.120 -0.002 0.000 0.310 4 V C 0.622 176.735 176.094 0.032 0.000 1.054 4 V CA -0.380 61.929 62.300 0.015 0.000 0.928 4 V CB 2.267 34.087 31.823 -0.006 0.000 1.007 4 V HN 0.965 nan 8.190 nan 0.000 0.437 5 G N 2.604 111.431 108.800 0.044 0.000 2.371 5 G HA2 0.650 4.609 3.960 -0.002 0.000 0.326 5 G HA3 0.650 4.609 3.960 -0.002 0.000 0.326 5 G C -1.520 173.428 174.900 0.081 0.000 1.127 5 G CA -0.321 44.831 45.100 0.086 0.000 0.885 5 G HN 0.570 nan 8.290 nan 0.000 0.477 6 L N 1.361 122.653 121.223 0.115 0.000 2.464 6 L HA 0.713 5.052 4.340 -0.002 0.000 0.266 6 L C -1.861 175.086 176.870 0.128 0.000 0.965 6 L CA -0.717 54.164 54.840 0.068 0.000 0.833 6 L CB 2.748 44.807 42.059 0.000 0.000 1.296 6 L HN 0.454 nan 8.230 nan 0.000 0.405 7 D N 3.673 124.115 120.400 0.070 0.000 2.386 7 D HA 0.317 4.956 4.640 -0.002 0.000 0.247 7 D C -1.467 174.808 176.300 -0.042 0.000 1.336 7 D CA -0.121 53.932 54.000 0.088 0.000 0.976 7 D CB 1.661 42.523 40.800 0.102 0.000 1.257 7 D HN 0.245 nan 8.370 nan 0.000 0.570 8 V N 3.878 123.769 119.914 -0.038 0.000 2.299 8 V HA 0.577 4.696 4.120 -0.002 0.000 0.255 8 V C 1.350 177.408 176.094 -0.059 0.000 1.100 8 V CA -0.399 61.861 62.300 -0.067 0.000 0.938 8 V CB 0.737 32.541 31.823 -0.032 0.000 1.139 8 V HN 0.545 nan 8.190 nan 0.000 0.490 9 G N 2.645 111.368 108.800 -0.127 0.000 2.537 9 G HA2 0.274 4.233 3.960 -0.002 0.000 0.273 9 G HA3 0.274 4.233 3.960 -0.002 0.000 0.273 9 G C 0.421 175.236 174.900 -0.143 0.000 1.189 9 G CA -0.289 44.695 45.100 -0.193 0.000 0.881 9 G HN 0.815 nan 8.290 nan 0.000 0.535 10 Y N -0.801 119.487 120.300 -0.020 0.000 2.439 10 Y HA 0.160 4.710 4.550 -0.001 0.000 0.292 10 Y C 2.062 177.943 175.900 -0.030 0.000 1.130 10 Y CA 0.618 58.707 58.100 -0.018 0.000 1.254 10 Y CB -0.461 37.988 38.460 -0.018 0.000 1.000 10 Y HN 0.407 nan 8.280 nan 0.000 0.554 11 G N 0.216 108.800 108.800 -0.359 0.000 2.508 11 G HA2 0.042 4.001 3.960 -0.002 0.000 0.212 11 G HA3 0.042 4.001 3.960 -0.002 0.000 0.212 11 G C 0.019 174.841 174.900 -0.130 0.000 1.206 11 G CA 0.461 45.453 45.100 -0.179 0.000 0.822 11 G HN 0.333 nan 8.290 nan 0.000 0.550 12 D N -0.568 119.708 120.400 -0.207 0.000 2.601 12 D HA 0.447 5.086 4.640 -0.002 0.000 0.230 12 D C -1.081 175.041 176.300 -0.296 0.000 1.106 12 D CA -0.151 53.719 54.000 -0.218 0.000 0.873 12 D CB 2.148 42.811 40.800 -0.228 0.000 1.515 12 D HN -0.062 nan 8.370 nan 0.000 0.468 13 T N 1.591 115.869 114.554 -0.460 0.000 2.771 13 T HA 0.418 4.767 4.350 -0.002 0.000 0.281 13 T C -0.225 174.120 174.700 -0.593 0.000 0.982 13 T CA -0.598 61.162 62.100 -0.567 0.000 0.978 13 T CB 1.101 69.486 68.868 -0.805 0.000 0.930 13 T HN 0.030 nan 8.240 nan 0.000 0.447 14 K N 1.797 121.998 120.400 -0.331 0.000 2.270 14 K HA 0.771 5.090 4.320 -0.002 0.000 0.255 14 K C -1.229 175.362 176.600 -0.016 0.000 0.936 14 K CA -0.690 55.495 56.287 -0.169 0.000 0.809 14 K CB 2.289 34.650 32.500 -0.232 0.000 1.131 14 K HN 0.355 nan 8.250 nan 0.000 0.427 15 V N 4.081 124.062 119.914 0.111 0.000 2.841 15 V HA 0.580 4.699 4.120 -0.002 0.000 0.310 15 V C -1.671 174.487 176.094 0.107 0.000 1.090 15 V CA -0.816 61.541 62.300 0.094 0.000 0.930 15 V CB 1.565 33.438 31.823 0.083 0.000 1.014 15 V HN 0.604 nan 8.190 nan 0.000 0.425 16 I N 6.219 126.821 120.570 0.053 0.000 2.382 16 I HA 0.516 4.685 4.170 -0.002 0.000 0.286 16 I C 0.899 177.017 176.117 0.001 0.000 1.002 16 I CA 0.022 61.321 61.300 -0.001 0.000 1.135 16 I CB 0.924 38.912 38.000 -0.020 0.000 1.288 16 I HN 0.752 nan 8.210 nan 0.000 0.448 17 G N 4.452 113.247 108.800 -0.008 0.000 2.535 17 G HA2 0.459 4.418 3.960 -0.002 0.000 0.282 17 G HA3 0.459 4.418 3.960 -0.002 0.000 0.282 17 G C 1.172 176.068 174.900 -0.006 0.000 1.350 17 G CA 0.135 45.233 45.100 -0.004 0.000 1.039 17 G HN 0.497 nan 8.290 nan 0.000 0.509 18 V N -0.205 119.708 119.914 -0.001 0.000 2.332 18 V HA -0.083 4.036 4.120 -0.002 0.000 0.248 18 V C 2.100 178.192 176.094 -0.003 0.000 1.055 18 V CA 2.984 65.285 62.300 0.002 0.000 1.038 18 V CB -0.677 31.149 31.823 0.005 0.000 0.651 18 V HN 0.659 nan 8.190 nan 0.000 0.450 19 D N -0.831 119.563 120.400 -0.010 0.000 2.328 19 D HA 0.317 4.956 4.640 -0.002 0.000 0.221 19 D C 1.316 177.603 176.300 -0.022 0.000 1.072 19 D CA 0.729 54.721 54.000 -0.014 0.000 0.850 19 D CB 0.105 40.896 40.800 -0.015 0.000 0.922 19 D HN 1.150 nan 8.370 nan 0.000 0.516 20 G N 0.667 109.450 108.800 -0.029 0.000 2.176 20 G HA2 -0.306 3.653 3.960 -0.002 0.000 0.232 20 G HA3 -0.306 3.653 3.960 -0.002 0.000 0.232 20 G C 0.210 175.060 174.900 -0.084 0.000 0.986 20 G CA -0.009 45.061 45.100 -0.051 0.000 0.643 20 G HN 0.549 nan 8.290 nan 0.000 0.522 21 K N 1.098 121.460 120.400 -0.063 0.000 2.472 21 K HA 0.253 4.572 4.320 -0.002 0.000 0.280 21 K C 0.373 176.913 176.600 -0.100 0.000 1.028 21 K CA 0.035 56.280 56.287 -0.070 0.000 1.045 21 K CB 0.126 32.607 32.500 -0.030 0.000 0.902 21 K HN 0.356 nan 8.250 nan 0.000 0.478 22 R N 4.635 125.027 120.500 -0.180 0.000 2.255 22 R HA 0.364 4.703 4.340 -0.002 0.000 0.326 22 R C -0.700 175.563 176.300 -0.062 0.000 0.986 22 R CA -0.604 55.301 56.100 -0.324 0.000 0.847 22 R CB 0.726 30.514 30.300 -0.853 0.000 1.111 22 R HN 0.469 nan 8.270 nan 0.000 0.452 23 I N 3.716 124.381 120.570 0.158 0.000 2.545 23 I HA 0.480 4.649 4.170 -0.002 0.000 0.292 23 I C -0.552 175.793 176.117 0.380 0.000 1.040 23 I CA -0.634 60.839 61.300 0.288 0.000 1.068 23 I CB 2.160 40.332 38.000 0.287 0.000 1.251 23 I HN 0.532 nan 8.210 nan 0.000 0.424 24 I N 6.806 127.578 120.570 0.338 0.000 2.607 24 I HA 0.628 4.797 4.170 -0.002 0.000 0.290 24 I C -1.685 174.556 176.117 0.207 0.000 1.129 24 I CA -0.472 60.892 61.300 0.105 0.000 1.042 24 I CB 1.235 39.224 38.000 -0.017 0.000 1.242 24 I HN 0.573 nan 8.210 nan 0.000 0.421 25 F N 5.524 125.526 119.950 0.086 0.000 2.631 25 F HA 0.806 5.332 4.527 -0.002 0.000 0.308 25 F C -2.962 172.884 175.800 0.077 0.000 1.097 25 F CA -2.877 55.185 58.000 0.103 0.000 0.952 25 F CB 0.520 39.642 39.000 0.203 0.000 1.307 25 F HN 0.130 nan 8.300 nan 0.000 0.450 26 P HA 0.075 nan 4.420 nan 0.000 0.266 26 P C -0.392 177.064 177.300 0.259 0.000 1.195 26 P CA 0.017 63.215 63.100 0.164 0.000 0.768 26 P CB 0.799 32.580 31.700 0.134 0.000 0.838 27 S N 3.779 119.554 115.700 0.126 0.000 4.139 27 S HA 0.194 4.663 4.470 -0.002 0.000 0.215 27 S C 0.284 175.006 174.600 0.203 0.000 1.390 27 S CA -0.380 57.918 58.200 0.162 0.000 0.885 27 S CB -0.998 62.234 63.200 0.054 0.000 1.560 27 S HN 0.389 nan 8.310 nan 0.000 0.449 28 R N 0.848 121.529 120.500 0.301 0.000 2.643 28 R HA 0.676 5.015 4.340 -0.002 0.000 0.269 28 R C -1.524 175.007 176.300 0.386 0.000 1.037 28 R CA -1.148 55.078 56.100 0.211 0.000 0.894 28 R CB 1.283 31.639 30.300 0.092 0.000 1.238 28 R HN 0.453 nan 8.270 nan 0.000 0.459 29 W N 0.101 121.486 121.300 0.141 0.000 3.074 29 W HA 0.825 5.485 4.660 -0.001 0.000 0.332 29 W C -2.106 174.490 176.519 0.127 0.000 1.253 29 W CA -1.172 56.281 57.345 0.180 0.000 1.180 29 W CB 1.603 31.159 29.460 0.161 0.000 1.445 29 W HN 0.866 nan 8.180 nan 0.000 0.573 30 A N 1.466 124.565 122.820 0.465 0.000 2.520 30 A HA 0.588 4.907 4.320 -0.002 0.000 0.298 30 A C -1.092 176.754 177.584 0.437 0.000 1.051 30 A CA -0.738 51.452 52.037 0.255 0.000 0.690 30 A CB 1.449 20.516 19.000 0.112 0.000 1.281 30 A HN 0.576 nan 8.150 nan 0.000 0.402 31 V N 1.645 121.775 119.914 0.360 0.000 2.694 31 V HA 0.380 4.499 4.120 -0.002 0.000 0.306 31 V C 0.976 177.177 176.094 0.178 0.000 1.054 31 V CA 1.032 63.518 62.300 0.309 0.000 1.161 31 V CB 1.121 33.084 31.823 0.234 0.000 0.916 31 V HN 1.010 nan 8.190 nan 0.000 0.490 32 T N 3.281 117.916 114.554 0.134 0.000 2.876 32 T HA 0.339 4.688 4.350 -0.002 0.000 0.289 32 T C 0.315 175.012 174.700 -0.004 0.000 1.014 32 T CA -0.675 61.450 62.100 0.042 0.000 0.986 32 T CB 1.620 70.492 68.868 0.007 0.000 1.021 32 T HN 0.780 nan 8.240 nan 0.000 0.458 33 E N 2.278 122.463 120.200 -0.025 0.000 2.419 33 E HA 0.073 4.422 4.350 -0.002 0.000 0.190 33 E C 0.567 177.109 176.600 -0.097 0.000 1.040 33 E CA -0.128 56.241 56.400 -0.051 0.000 0.900 33 E CB 0.548 30.231 29.700 -0.028 0.000 1.054 33 E HN 0.668 nan 8.360 nan 0.000 0.462 34 T N 0.620 115.099 114.554 -0.124 0.000 2.937 34 T HA -0.036 4.313 4.350 -0.002 0.000 0.316 34 T C 1.134 175.686 174.700 -0.246 0.000 1.079 34 T CA 0.331 62.333 62.100 -0.162 0.000 1.131 34 T CB 0.755 69.523 68.868 -0.166 0.000 1.000 34 T HN 0.128 nan 8.240 nan 0.000 0.549 35 E N 1.999 122.069 120.200 -0.216 0.000 2.299 35 E HA 0.033 4.382 4.350 -0.002 0.000 0.193 35 E C 1.260 177.640 176.600 -0.367 0.000 0.998 35 E CA 0.152 56.401 56.400 -0.252 0.000 0.851 35 E CB 0.114 29.727 29.700 -0.146 0.000 0.795 35 E HN 0.714 nan 8.360 nan 0.000 0.492 36 S N -0.499 115.012 115.700 -0.315 0.000 2.641 36 S HA 0.052 4.521 4.470 -0.002 0.000 0.261 36 S C -0.050 174.240 174.600 -0.516 0.000 1.257 36 S CA -0.596 57.431 58.200 -0.288 0.000 0.983 36 S CB 0.337 63.456 63.200 -0.135 0.000 0.990 36 S HN 0.319 nan 8.310 nan 0.000 0.572 37 W N 0.445 121.701 121.300 -0.073 0.000 2.693 37 W HA 0.503 5.162 4.660 -0.002 0.000 0.415 37 W C 1.362 177.809 176.519 -0.120 0.000 0.932 37 W CA 0.021 57.300 57.345 -0.110 0.000 2.200 37 W CB -0.154 29.249 29.460 -0.096 0.000 1.188 37 W HN 1.384 nan 8.180 nan 0.000 0.665 38 G N 1.781 110.597 108.800 0.027 0.000 2.569 38 G HA2 -0.310 3.649 3.960 -0.002 0.000 0.259 38 G HA3 -0.310 3.649 3.960 -0.002 0.000 0.259 38 G C -0.564 174.343 174.900 0.012 0.000 1.263 38 G CA -0.078 45.011 45.100 -0.017 0.000 0.928 38 G HN 0.082 nan 8.290 nan 0.000 0.572 39 I N 1.719 122.283 120.570 -0.010 0.000 2.439 39 I HA 0.497 4.666 4.170 -0.002 0.000 0.283 39 I C 1.072 177.209 176.117 0.035 0.000 1.023 39 I CA -0.316 60.988 61.300 0.006 0.000 1.100 39 I CB 1.559 39.541 38.000 -0.029 0.000 1.238 39 I HN 0.902 nan 8.210 nan 0.000 0.445 40 G N 3.372 112.215 108.800 0.072 0.000 2.305 40 G HA2 0.345 4.304 3.960 -0.002 0.000 0.243 40 G HA3 0.345 4.304 3.960 -0.002 0.000 0.243 40 G C 1.037 175.994 174.900 0.094 0.000 1.288 40 G CA 0.689 45.858 45.100 0.114 0.000 0.901 40 G HN 1.156 nan 8.290 nan 0.000 0.516 41 G N 1.248 110.120 108.800 0.119 0.000 2.179 41 G HA2 -0.275 3.684 3.960 -0.002 0.000 0.260 41 G HA3 -0.275 3.684 3.960 -0.002 0.000 0.260 41 G C 0.969 175.923 174.900 0.090 0.000 0.977 41 G CA 1.336 46.497 45.100 0.102 0.000 0.641 41 G HN 1.031 nan 8.290 nan 0.000 0.533 42 K N -0.708 119.736 120.400 0.073 0.000 2.757 42 K HA 0.538 4.857 4.320 -0.002 0.000 0.201 42 K C 0.533 177.176 176.600 0.072 0.000 1.495 42 K CA 0.675 57.008 56.287 0.075 0.000 1.090 42 K CB 0.471 32.980 32.500 0.015 0.000 1.796 42 K HN 0.586 nan 8.250 nan 0.000 0.523 43 I N 3.013 123.566 120.570 -0.028 0.000 2.787 43 I HA 0.389 4.558 4.170 -0.002 0.000 0.275 43 I C -2.812 173.239 176.117 -0.109 0.000 1.371 43 I CA -2.407 58.843 61.300 -0.083 0.000 0.949 43 I CB 1.377 39.239 38.000 -0.231 0.000 1.407 43 I HN 0.014 nan 8.210 nan 0.000 0.557 44 P HA 0.102 nan 4.420 nan 0.000 0.268 44 P C -0.636 176.563 177.300 -0.169 0.000 1.205 44 P CA 0.103 63.137 63.100 -0.110 0.000 0.771 44 P CB 1.166 32.825 31.700 -0.068 0.000 0.858 45 V N 4.804 124.638 119.914 -0.132 0.000 2.398 45 V HA 0.334 4.453 4.120 -0.002 0.000 0.286 45 V C 0.442 176.417 176.094 -0.197 0.000 1.026 45 V CA -0.412 61.790 62.300 -0.163 0.000 0.868 45 V CB 0.896 32.648 31.823 -0.118 0.000 0.982 45 V HN 0.360 nan 8.190 nan 0.000 0.443 46 L N 3.255 124.164 121.223 -0.523 0.000 2.322 46 L HA 0.762 5.100 4.340 -0.002 0.000 0.269 46 L C 0.004 176.611 176.870 -0.439 0.000 1.012 46 L CA -0.404 54.054 54.840 -0.637 0.000 0.815 46 L CB 2.116 43.581 42.059 -0.989 0.000 1.295 46 L HN 0.627 nan 8.230 nan 0.000 0.438 47 S N -1.218 114.448 115.700 -0.057 0.000 2.541 47 S HA 0.407 4.876 4.470 -0.002 0.000 0.280 47 S C 0.284 174.998 174.600 0.189 0.000 1.112 47 S CA -0.287 58.017 58.200 0.172 0.000 0.925 47 S CB 1.646 65.050 63.200 0.341 0.000 1.067 47 S HN 0.764 nan 8.310 nan 0.000 0.479 48 T N -0.400 114.323 114.554 0.282 0.000 3.069 48 T HA 0.195 4.544 4.350 -0.002 0.000 0.252 48 T C 0.116 174.937 174.700 0.202 0.000 1.053 48 T CA 0.355 62.607 62.100 0.254 0.000 0.964 48 T CB -0.357 68.719 68.868 0.347 0.000 1.005 48 T HN 0.611 nan 8.240 nan 0.000 0.532 49 D N 0.132 120.636 120.400 0.175 0.000 2.696 49 D HA 0.366 5.005 4.640 -0.002 0.000 0.269 49 D C 1.290 177.666 176.300 0.127 0.000 1.319 49 D CA -0.380 53.697 54.000 0.130 0.000 0.826 49 D CB -0.325 40.537 40.800 0.104 0.000 1.086 49 D HN 0.311 nan 8.370 nan 0.000 0.481 50 G N -0.166 108.719 108.800 0.140 0.000 2.179 50 G HA2 -0.038 3.921 3.960 -0.002 0.000 0.257 50 G HA3 -0.038 3.921 3.960 -0.002 0.000 0.257 50 G C 1.142 176.173 174.900 0.218 0.000 1.010 50 G CA 0.322 45.505 45.100 0.140 0.000 0.736 50 G HN 1.500 nan 8.290 nan 0.000 0.513 51 G N -1.912 107.058 108.800 0.282 0.000 2.144 51 G HA2 -0.217 3.742 3.960 -0.002 0.000 0.218 51 G HA3 -0.217 3.742 3.960 -0.002 0.000 0.218 51 G C 1.047 176.014 174.900 0.113 0.000 0.988 51 G CA 1.096 46.356 45.100 0.265 0.000 0.659 51 G HN 0.735 nan 8.290 nan 0.000 0.522 52 Q N 0.168 120.032 119.800 0.106 0.000 2.084 52 Q HA 0.017 4.356 4.340 -0.002 0.000 0.202 52 Q C 1.626 177.663 176.000 0.061 0.000 0.978 52 Q CA 2.017 57.862 55.803 0.069 0.000 0.844 52 Q CB -0.265 28.512 28.738 0.066 0.000 0.898 52 Q HN 1.031 nan 8.270 nan 0.000 0.426 53 T N -1.933 112.675 114.554 0.090 0.000 2.901 53 T HA 0.703 5.052 4.350 -0.002 0.000 0.293 53 T C -0.726 174.047 174.700 0.122 0.000 1.084 53 T CA -0.966 61.192 62.100 0.098 0.000 1.008 53 T CB 2.886 71.833 68.868 0.132 0.000 1.170 53 T HN -0.122 nan 8.240 nan 0.000 0.509 54 K N 0.439 120.904 120.400 0.109 0.000 2.482 54 K HA 0.758 5.077 4.320 -0.002 0.000 0.257 54 K C -1.505 175.220 176.600 0.208 0.000 0.969 54 K CA -0.908 55.417 56.287 0.064 0.000 0.842 54 K CB 2.265 34.677 32.500 -0.146 0.000 1.359 54 K HN 0.757 nan 8.250 nan 0.000 0.441 55 F N -0.963 119.027 119.950 0.065 0.000 2.645 55 F HA 0.666 5.192 4.527 -0.001 0.000 0.310 55 F C -1.207 174.680 175.800 0.145 0.000 1.102 55 F CA -1.219 56.867 58.000 0.143 0.000 0.952 55 F CB 0.895 39.996 39.000 0.167 0.000 1.326 55 F HN 0.262 nan 8.300 nan 0.000 0.456 56 I N 2.124 122.887 120.570 0.322 0.000 2.562 56 I HA 0.525 4.694 4.170 -0.002 0.000 0.301 56 I C -1.181 175.198 176.117 0.435 0.000 1.003 56 I CA -1.168 60.247 61.300 0.191 0.000 1.127 56 I CB 2.166 40.221 38.000 0.091 0.000 1.304 56 I HN 0.811 nan 8.210 nan 0.000 0.446 57 Y N 2.824 123.266 120.300 0.235 0.000 2.615 57 Y HA 0.868 5.417 4.550 -0.002 0.000 0.341 57 Y C 0.188 176.171 175.900 0.137 0.000 1.089 57 Y CA -0.515 57.747 58.100 0.270 0.000 1.049 57 Y CB 0.839 39.448 38.460 0.248 0.000 1.296 57 Y HN 0.845 nan 8.280 nan 0.000 0.470 58 G N 1.803 110.798 108.800 0.324 0.000 2.512 58 G HA2 -0.366 3.593 3.960 -0.002 0.000 0.254 58 G HA3 -0.366 3.593 3.960 -0.002 0.000 0.254 58 G C 0.801 175.737 174.900 0.059 0.000 1.199 58 G CA 0.419 45.664 45.100 0.242 0.000 0.941 58 G HN 1.186 nan 8.290 nan 0.000 0.569 59 K N -0.853 119.501 120.400 -0.076 0.000 2.074 59 K HA -0.138 4.181 4.320 -0.002 0.000 0.209 59 K C 2.186 178.601 176.600 -0.309 0.000 1.048 59 K CA 2.588 58.717 56.287 -0.264 0.000 0.926 59 K CB -0.286 31.909 32.500 -0.508 0.000 0.713 59 K HN 0.530 nan 8.250 nan 0.000 0.444 60 Y N -0.108 120.178 120.300 -0.023 0.000 2.466 60 Y HA 0.290 4.838 4.550 -0.002 0.000 0.272 60 Y C 0.529 176.426 175.900 -0.005 0.000 1.169 60 Y CA -0.081 58.004 58.100 -0.026 0.000 1.285 60 Y CB 0.116 38.538 38.460 -0.063 0.000 1.078 60 Y HN 0.041 nan 8.280 nan 0.000 0.523 61 A N 1.089 123.986 122.820 0.128 0.000 2.444 61 A HA 0.477 4.796 4.320 -0.002 0.000 0.287 61 A C 0.414 178.050 177.584 0.087 0.000 1.195 61 A CA 0.379 52.493 52.037 0.128 0.000 0.858 61 A CB -0.513 18.592 19.000 0.176 0.000 1.117 61 A HN 0.304 nan 8.150 nan 0.000 0.521 62 S N 1.641 117.387 115.700 0.078 0.000 2.903 62 S HA 0.980 5.449 4.470 -0.002 0.000 0.314 62 S C 0.357 174.976 174.600 0.030 0.000 1.177 62 S CA -0.150 58.078 58.200 0.045 0.000 0.859 62 S CB 0.793 64.023 63.200 0.049 0.000 1.265 62 S HN 2.523 nan 8.310 nan 0.000 0.584 63 G N 1.271 110.082 108.800 0.017 0.000 2.500 63 G HA2 -0.006 3.953 3.960 -0.002 0.000 0.209 63 G HA3 -0.006 3.953 3.960 -0.002 0.000 0.209 63 G C -0.582 174.311 174.900 -0.012 0.000 1.283 63 G CA 0.128 45.231 45.100 0.006 0.000 0.960 63 G HN 1.598 nan 8.290 nan 0.000 0.528 64 N N -0.623 118.064 118.700 -0.020 0.000 2.184 64 N HA 0.121 4.860 4.740 -0.002 0.000 0.234 64 N C 0.387 175.867 175.510 -0.050 0.000 1.282 64 N CA 0.403 53.432 53.050 -0.035 0.000 0.877 64 N CB 0.383 38.856 38.487 -0.024 0.000 1.184 64 N HN 0.540 nan 8.380 nan 0.000 0.510 65 N N 1.241 119.908 118.700 -0.054 0.000 2.453 65 N HA 0.155 4.894 4.740 -0.002 0.000 0.270 65 N C -0.585 174.838 175.510 -0.145 0.000 1.195 65 N CA -0.276 52.722 53.050 -0.086 0.000 0.902 65 N CB 0.370 38.821 38.487 -0.059 0.000 1.186 65 N HN 0.066 nan 8.380 nan 0.000 0.510 66 I N 1.920 122.409 120.570 -0.135 0.000 2.752 66 I HA 0.032 4.201 4.170 -0.002 0.000 0.287 66 I C 0.562 176.489 176.117 -0.316 0.000 1.188 66 I CA 0.438 61.623 61.300 -0.192 0.000 1.427 66 I CB 0.432 38.363 38.000 -0.116 0.000 1.365 66 I HN 0.039 nan 8.210 nan 0.000 0.585 67 R N 5.583 125.752 120.500 -0.552 0.000 2.494 67 R HA 0.658 4.997 4.340 -0.002 0.000 0.305 67 R C -0.729 175.274 176.300 -0.495 0.000 0.959 67 R CA -0.738 54.925 56.100 -0.728 0.000 0.864 67 R CB 1.951 31.281 30.300 -1.616 0.000 1.159 67 R HN 0.498 nan 8.270 nan 0.000 0.446 68 V N -0.249 119.523 119.914 -0.237 0.000 3.007 68 V HA 0.695 4.813 4.120 -0.002 0.000 0.311 68 V C -2.685 173.419 176.094 0.017 0.000 1.120 68 V CA -2.898 59.364 62.300 -0.062 0.000 0.980 68 V CB 2.495 34.293 31.823 -0.041 0.000 1.033 68 V HN 0.456 nan 8.190 nan 0.000 0.429 69 P HA 0.262 nan 4.420 nan 0.000 0.268 69 P C -0.039 177.307 177.300 0.076 0.000 1.205 69 P CA -0.046 63.117 63.100 0.105 0.000 0.771 69 P CB 0.439 32.219 31.700 0.134 0.000 0.858 70 Q N 0.883 120.710 119.800 0.044 0.000 2.444 70 Q HA 0.258 4.597 4.340 -0.002 0.000 0.206 70 Q C 0.930 176.918 176.000 -0.020 0.000 0.948 70 Q CA 0.394 56.192 55.803 -0.008 0.000 0.946 70 Q CB 0.190 28.918 28.738 -0.017 0.000 1.027 70 Q HN 0.689 nan 8.270 nan 0.000 0.513 71 G N -0.322 108.521 108.800 0.072 0.000 2.451 71 G HA2 0.203 4.162 3.960 -0.002 0.000 0.292 71 G HA3 0.203 4.162 3.960 -0.002 0.000 0.292 71 G C -1.784 173.274 174.900 0.263 0.000 1.427 71 G CA -0.866 44.318 45.100 0.140 0.000 0.792 71 G HN -0.147 nan 8.290 nan 0.000 0.498 72 D N -0.204 120.380 120.400 0.307 0.000 2.382 72 D HA 0.455 5.094 4.640 -0.002 0.000 0.245 72 D C 1.344 177.701 176.300 0.094 0.000 1.120 72 D CA 1.431 55.528 54.000 0.162 0.000 0.890 72 D CB 1.189 42.060 40.800 0.119 0.000 1.201 72 D HN 1.536 nan 8.370 nan 0.000 0.433 73 G N 2.391 111.222 108.800 0.053 0.000 2.283 73 G HA2 -0.319 3.640 3.960 -0.002 0.000 0.280 73 G HA3 -0.319 3.640 3.960 -0.002 0.000 0.280 73 G C 0.233 175.144 174.900 0.017 0.000 1.029 73 G CA -0.151 44.964 45.100 0.025 0.000 0.840 73 G HN 0.453 nan 8.290 nan 0.000 0.505 74 R N 0.079 120.599 120.500 0.034 0.000 4.071 74 R HA 0.310 4.649 4.340 -0.002 0.000 0.220 74 R C 1.659 177.976 176.300 0.029 0.000 1.614 74 R CA -0.438 55.680 56.100 0.030 0.000 1.505 74 R CB -0.122 30.207 30.300 0.047 0.000 1.384 74 R HN 0.451 nan 8.270 nan 0.000 0.758 75 L N 0.203 121.430 121.223 0.006 0.000 2.362 75 L HA -0.084 4.255 4.340 -0.002 0.000 0.219 75 L C 1.994 178.891 176.870 0.044 0.000 1.134 75 L CA 1.139 55.986 54.840 0.011 0.000 0.807 75 L CB -0.158 41.887 42.059 -0.023 0.000 0.927 75 L HN 0.382 nan 8.230 nan 0.000 0.447 76 A N -0.629 122.209 122.820 0.030 0.000 2.267 76 A HA 0.098 4.417 4.320 -0.002 0.000 0.213 76 A C 1.289 178.899 177.584 0.044 0.000 1.192 76 A CA 0.147 52.206 52.037 0.036 0.000 0.851 76 A CB -0.147 18.855 19.000 0.003 0.000 0.881 76 A HN 0.380 nan 8.150 nan 0.000 0.494 77 S N 0.374 116.108 115.700 0.056 0.000 2.584 77 S HA 0.164 4.633 4.470 -0.002 0.000 0.270 77 S C 0.994 175.652 174.600 0.097 0.000 1.346 77 S CA 0.138 58.377 58.200 0.064 0.000 1.018 77 S CB 0.915 64.157 63.200 0.071 0.000 0.899 77 S HN 0.538 nan 8.310 nan 0.000 0.542 78 K N 0.726 121.178 120.400 0.088 0.000 2.217 78 K HA -0.073 4.246 4.320 -0.002 0.000 0.202 78 K C 1.132 177.872 176.600 0.234 0.000 1.051 78 K CA 1.364 57.717 56.287 0.110 0.000 0.952 78 K CB -0.270 32.275 32.500 0.076 0.000 0.736 78 K HN 0.632 nan 8.250 nan 0.000 0.453 79 E N 1.292 121.642 120.200 0.249 0.000 2.150 79 E HA -0.062 4.287 4.350 -0.002 0.000 0.193 79 E C 1.964 178.801 176.600 0.395 0.000 0.985 79 E CA 1.318 57.952 56.400 0.389 0.000 0.814 79 E CB -0.103 29.727 29.700 0.216 0.000 0.752 79 E HN 0.509 nan 8.360 nan 0.000 0.466 80 A N -0.059 122.890 122.820 0.214 0.000 2.016 80 A HA -0.066 4.253 4.320 -0.002 0.000 0.217 80 A C 1.895 179.505 177.584 0.043 0.000 1.162 80 A CA 0.478 52.594 52.037 0.131 0.000 0.662 80 A CB -0.549 18.505 19.000 0.090 0.000 0.812 80 A HN 0.299 nan 8.150 nan 0.000 0.450 81 F N 1.365 121.254 119.950 -0.101 0.000 2.102 81 F HA -0.055 4.471 4.527 -0.002 0.000 0.298 81 F C -0.717 174.888 175.800 -0.325 0.000 1.105 81 F CA 1.940 59.835 58.000 -0.174 0.000 1.239 81 F CB -0.937 37.970 39.000 -0.155 0.000 0.991 81 F HN 0.162 nan 8.300 nan 0.000 0.474 82 P HA -0.169 nan 4.420 nan 0.000 0.218 82 P C 1.849 178.796 177.300 -0.588 0.000 1.148 82 P CA 1.617 64.084 63.100 -1.055 0.000 0.822 82 P CB -0.111 30.181 31.700 -2.348 0.000 0.784 83 L N -1.788 119.247 121.223 -0.313 0.000 2.156 83 L HA -0.103 4.236 4.340 -0.002 0.000 0.208 83 L C 2.316 179.163 176.870 -0.040 0.000 1.095 83 L CA 1.068 55.907 54.840 -0.002 0.000 0.770 83 L CB -0.716 41.431 42.059 0.147 0.000 0.914 83 L HN -0.051 nan 8.230 nan 0.000 0.439 84 I N 0.196 120.650 120.570 -0.193 0.000 2.179 84 I HA -0.267 3.902 4.170 -0.002 0.000 0.242 84 I C 2.839 178.780 176.117 -0.294 0.000 1.088 84 I CA 1.211 62.365 61.300 -0.242 0.000 1.357 84 I CB -0.421 37.374 38.000 -0.341 0.000 1.051 84 I HN 0.186 nan 8.210 nan 0.000 0.409 85 A N 0.708 123.295 122.820 -0.388 0.000 1.902 85 A HA -0.167 4.152 4.320 -0.002 0.000 0.217 85 A C 2.528 180.024 177.584 -0.147 0.000 1.181 85 A CA 1.885 53.759 52.037 -0.271 0.000 0.623 85 A CB -0.868 18.022 19.000 -0.185 0.000 0.818 85 A HN 0.431 nan 8.150 nan 0.000 0.443 86 A N -0.244 122.454 122.820 -0.203 0.000 1.933 86 A HA 0.191 4.510 4.320 -0.002 0.000 0.218 86 A C 2.476 179.953 177.584 -0.178 0.000 1.175 86 A CA 1.966 53.716 52.037 -0.479 0.000 0.628 86 A CB -0.923 17.331 19.000 -1.243 0.000 0.814 86 A HN 1.021 nan 8.150 nan 0.000 0.444 87 A N -0.117 122.738 122.820 0.059 0.000 1.877 87 A HA -0.041 4.278 4.320 -0.002 0.000 0.216 87 A C 2.159 179.738 177.584 -0.009 0.000 1.186 87 A CA 1.486 53.626 52.037 0.171 0.000 0.620 87 A CB -0.589 18.474 19.000 0.105 0.000 0.822 87 A HN 0.469 nan 8.150 nan 0.000 0.443 88 L N -1.895 119.210 121.223 -0.196 0.000 2.093 88 L HA -0.192 4.147 4.340 -0.002 0.000 0.208 88 L C 2.640 179.360 176.870 -0.249 0.000 1.085 88 L CA 1.248 55.814 54.840 -0.456 0.000 0.755 88 L CB -0.552 40.868 42.059 -1.064 0.000 0.904 88 L HN 0.751 nan 8.230 nan 0.000 0.435 89 W N 1.610 122.790 121.300 -0.200 0.000 2.335 89 W HA -0.220 4.439 4.660 -0.002 0.000 0.311 89 W C 2.287 178.819 176.519 0.023 0.000 1.213 89 W CA 1.630 58.973 57.345 -0.004 0.000 1.274 89 W CB 0.004 29.435 29.460 -0.048 0.000 1.148 89 W HN 0.208 nan 8.180 nan 0.000 0.498 90 E N 0.095 120.402 120.200 0.179 0.000 2.150 90 E HA -0.172 4.177 4.350 -0.002 0.000 0.193 90 E C 2.243 178.881 176.600 0.064 0.000 0.985 90 E CA 1.657 58.154 56.400 0.162 0.000 0.814 90 E CB -0.667 29.180 29.700 0.245 0.000 0.752 90 E HN 0.337 nan 8.360 nan 0.000 0.466 91 S N 0.108 115.823 115.700 0.025 0.000 2.442 91 S HA -0.063 4.406 4.470 -0.002 0.000 0.236 91 S C 1.515 176.097 174.600 -0.030 0.000 1.007 91 S CA 0.964 59.164 58.200 0.001 0.000 0.965 91 S CB -0.534 62.654 63.200 -0.020 0.000 0.773 91 S HN 0.299 nan 8.310 nan 0.000 0.504 92 G N 1.562 110.308 108.800 -0.090 0.000 2.367 92 G HA2 -0.195 3.764 3.960 -0.002 0.000 0.295 92 G HA3 -0.195 3.764 3.960 -0.002 0.000 0.295 92 G C -0.147 174.707 174.900 -0.077 0.000 1.019 92 G CA 0.538 45.554 45.100 -0.140 0.000 1.224 92 G HN 0.921 nan 8.290 nan 0.000 0.510 100 V N 1.675 121.518 119.914 -0.118 0.000 2.407 100 V HA 0.265 4.384 4.120 -0.002 0.000 0.278 100 V C 0.223 176.333 176.094 0.026 0.000 1.037 100 V CA -0.156 62.117 62.300 -0.045 0.000 0.900 100 V CB 1.513 33.311 31.823 -0.042 0.000 0.983 100 V HN 0.436 nan 8.190 nan 0.000 0.459 101 D N 4.643 125.058 120.400 0.024 0.000 2.343 101 D HA 0.427 5.066 4.640 -0.002 0.000 0.255 101 D C -0.410 175.920 176.300 0.051 0.000 1.187 101 D CA 0.339 54.362 54.000 0.037 0.000 0.875 101 D CB 0.824 41.636 40.800 0.021 0.000 1.136 101 D HN 0.292 nan 8.370 nan 0.000 0.469 102 L N 2.422 123.682 121.223 0.061 0.000 2.386 102 L HA 0.476 4.815 4.340 -0.002 0.000 0.271 102 L C -0.764 176.128 176.870 0.037 0.000 0.993 102 L CA -1.086 53.790 54.840 0.059 0.000 0.819 102 L CB 2.228 44.336 42.059 0.081 0.000 1.294 102 L HN 0.034 nan 8.230 nan 0.000 0.414 103 V N 4.506 124.437 119.914 0.028 0.000 2.384 103 V HA 0.428 4.547 4.120 -0.002 0.000 0.287 103 V C 0.121 176.224 176.094 0.015 0.000 1.020 103 V CA -0.383 61.929 62.300 0.020 0.000 0.850 103 V CB 1.966 33.802 31.823 0.021 0.000 0.987 103 V HN 0.480 nan 8.190 nan 0.000 0.436 104 I N 4.257 124.830 120.570 0.004 0.000 2.321 104 I HA 0.468 4.637 4.170 -0.002 0.000 0.291 104 I C 0.956 177.072 176.117 -0.001 0.000 0.998 104 I CA -0.181 61.117 61.300 -0.004 0.000 1.227 104 I CB 1.488 39.472 38.000 -0.026 0.000 1.368 104 I HN 0.699 nan 8.210 nan 0.000 0.466 105 G N 3.921 112.734 108.800 0.023 0.000 2.320 105 G HA2 0.483 4.442 3.960 -0.002 0.000 0.300 105 G HA3 0.483 4.442 3.960 -0.002 0.000 0.300 105 G C -0.490 174.418 174.900 0.014 0.000 1.126 105 G CA -0.054 45.069 45.100 0.038 0.000 0.896 105 G HN 0.566 nan 8.290 nan 0.000 0.436 106 S N 0.533 116.128 115.700 -0.174 0.000 2.880 106 S HA 0.942 5.411 4.470 -0.002 0.000 0.308 106 S C -0.064 173.884 174.600 -1.087 0.000 1.195 106 S CA 0.122 58.060 58.200 -0.438 0.000 0.866 106 S CB 1.500 64.572 63.200 -0.213 0.000 1.254 106 S HN 1.504 nan 8.310 nan 0.000 0.571 107 G N -0.444 107.756 108.800 -1.000 0.000 2.600 107 G HA2 0.613 4.572 3.960 -0.002 0.000 0.293 107 G HA3 0.613 4.572 3.960 -0.002 0.000 0.293 107 G C -1.268 173.518 174.900 -0.191 0.000 1.408 107 G CA 0.126 44.748 45.100 -0.797 0.000 0.782 107 G HN 0.858 nan 8.290 nan 0.000 0.482 108 T N -0.173 114.407 114.554 0.043 0.000 2.893 108 T HA 0.632 4.981 4.350 -0.002 0.000 0.337 108 T C -3.066 171.750 174.700 0.194 0.000 1.587 108 T CA -0.624 61.539 62.100 0.105 0.000 1.066 108 T CB 1.983 70.869 68.868 0.030 0.000 1.414 108 T HN 0.360 nan 8.240 nan 0.000 0.488 109 P HA 0.129 nan 4.420 nan 0.000 0.265 109 P C 0.890 178.278 177.300 0.147 0.000 1.187 109 P CA -0.320 62.849 63.100 0.114 0.000 0.766 109 P CB 0.386 32.139 31.700 0.087 0.000 0.820 110 L N 4.290 125.553 121.223 0.066 0.000 2.081 110 L HA -0.133 4.206 4.340 -0.002 0.000 0.212 110 L C 2.335 179.263 176.870 0.097 0.000 1.080 110 L CA 2.596 57.454 54.840 0.030 0.000 0.754 110 L CB -1.617 40.404 42.059 -0.064 0.000 0.893 110 L HN 0.557 nan 8.230 nan 0.000 0.433 111 G N -1.791 107.053 108.800 0.074 0.000 2.503 111 G HA2 -0.323 3.636 3.960 -0.002 0.000 0.221 111 G HA3 -0.323 3.636 3.960 -0.002 0.000 0.221 111 G C 1.119 176.069 174.900 0.084 0.000 1.131 111 G CA 1.433 46.575 45.100 0.071 0.000 0.756 111 G HN 0.529 nan 8.290 nan 0.000 0.572 112 T N -3.164 111.450 114.554 0.102 0.000 3.339 112 T HA 0.335 4.684 4.350 -0.002 0.000 0.292 112 T C 1.259 176.016 174.700 0.094 0.000 1.012 112 T CA -0.404 61.742 62.100 0.077 0.000 0.937 112 T CB -0.008 68.887 68.868 0.045 0.000 1.164 112 T HN 0.062 nan 8.240 nan 0.000 0.509 113 F N 3.560 123.507 119.950 -0.005 0.000 2.027 113 F HA -0.186 4.340 4.527 -0.002 0.000 0.297 113 F C 1.671 177.462 175.800 -0.015 0.000 1.129 113 F CA 2.000 59.992 58.000 -0.013 0.000 1.195 113 F CB -0.273 38.719 39.000 -0.013 0.000 0.960 113 F HN 0.134 nan 8.300 nan 0.000 0.485 114 D N 0.338 120.730 120.400 -0.013 0.000 2.144 114 D HA -0.172 4.467 4.640 -0.002 0.000 0.199 114 D C 2.518 178.729 176.300 -0.148 0.000 0.984 114 D CA 1.504 55.429 54.000 -0.125 0.000 0.834 114 D CB -0.549 40.261 40.800 0.016 0.000 0.955 114 D HN 0.345 nan 8.370 nan 0.000 0.465 115 L N 1.027 122.200 121.223 -0.084 0.000 1.994 115 L HA -0.155 4.184 4.340 -0.002 0.000 0.208 115 L C 2.475 179.285 176.870 -0.101 0.000 1.071 115 L CA 1.068 55.866 54.840 -0.070 0.000 0.745 115 L CB -0.329 41.710 42.059 -0.033 0.000 0.892 115 L HN -0.082 nan 8.230 nan 0.000 0.431 116 E N -0.157 119.973 120.200 -0.116 0.000 2.110 116 E HA -0.166 4.183 4.350 -0.002 0.000 0.193 116 E C 2.338 178.820 176.600 -0.197 0.000 0.988 116 E CA 1.068 57.393 56.400 -0.126 0.000 0.804 116 E CB -0.300 29.343 29.700 -0.095 0.000 0.745 116 E HN 0.315 nan 8.360 nan 0.000 0.458 117 V N 1.656 121.368 119.914 -0.337 0.000 2.358 117 V HA -0.243 3.876 4.120 -0.002 0.000 0.246 117 V C 2.536 178.505 176.094 -0.209 0.000 1.047 117 V CA 1.956 64.035 62.300 -0.369 0.000 1.035 117 V CB -0.420 31.031 31.823 -0.619 0.000 0.658 117 V HN 0.236 nan 8.190 nan 0.000 0.452 118 K N 0.629 120.929 120.400 -0.166 0.000 2.025 118 K HA -0.126 4.193 4.320 -0.002 0.000 0.207 118 K C 2.201 178.755 176.600 -0.078 0.000 1.049 118 K CA 1.538 57.763 56.287 -0.102 0.000 0.933 118 K CB -0.396 32.057 32.500 -0.078 0.000 0.714 118 K HN 0.359 nan 8.250 nan 0.000 0.438 119 A N 1.075 123.850 122.820 -0.074 0.000 1.940 119 A HA -0.121 4.198 4.320 -0.002 0.000 0.219 119 A C 2.327 179.885 177.584 -0.045 0.000 1.176 119 A CA 1.978 53.984 52.037 -0.051 0.000 0.631 119 A CB -0.814 18.160 19.000 -0.044 0.000 0.814 119 A HN 0.539 nan 8.150 nan 0.000 0.446 120 A N -0.377 122.405 122.820 -0.065 0.000 1.897 120 A HA -0.083 4.236 4.320 -0.002 0.000 0.215 120 A C 2.096 179.657 177.584 -0.038 0.000 1.181 120 A CA 1.594 53.601 52.037 -0.050 0.000 0.620 120 A CB -0.385 18.565 19.000 -0.084 0.000 0.821 120 A HN 0.516 nan 8.150 nan 0.000 0.443 121 K N -0.433 119.934 120.400 -0.055 0.000 2.032 121 K HA -0.162 4.157 4.320 -0.002 0.000 0.209 121 K C 2.353 178.941 176.600 -0.020 0.000 1.048 121 K CA 1.798 58.062 56.287 -0.038 0.000 0.927 121 K CB -0.279 32.193 32.500 -0.048 0.000 0.712 121 K HN 0.619 nan 8.250 nan 0.000 0.441 122 E N 0.935 121.121 120.200 -0.023 0.000 2.106 122 E HA -0.070 4.278 4.350 -0.002 0.000 0.192 122 E C 1.915 178.512 176.600 -0.005 0.000 0.984 122 E CA 1.272 57.663 56.400 -0.015 0.000 0.806 122 E CB -0.619 29.069 29.700 -0.021 0.000 0.750 122 E HN 0.448 nan 8.360 nan 0.000 0.458 123 A N -0.472 122.348 122.820 0.001 0.000 1.968 123 A HA 0.265 4.584 4.320 -0.002 0.000 0.217 123 A C 2.320 179.943 177.584 0.064 0.000 1.169 123 A CA 1.439 53.488 52.037 0.020 0.000 0.638 123 A CB -0.000 19.018 19.000 0.031 0.000 0.812 123 A HN 0.431 nan 8.150 nan 0.000 0.446 124 L N -2.008 119.249 121.223 0.056 0.000 2.624 124 L HA 0.223 4.562 4.340 -0.002 0.000 0.222 124 L C 0.855 177.753 176.870 0.048 0.000 1.046 124 L CA -0.143 54.741 54.840 0.074 0.000 0.872 124 L CB 0.021 42.108 42.059 0.047 0.000 1.190 124 L HN 0.271 nan 8.230 nan 0.000 0.487 125 E N 1.326 121.541 120.200 0.024 0.000 2.392 125 E HA -0.015 4.334 4.350 -0.002 0.000 0.264 125 E C -0.233 176.382 176.600 0.024 0.000 1.024 125 E CA 0.043 56.454 56.400 0.017 0.000 0.903 125 E CB 0.295 29.996 29.700 0.003 0.000 0.963 125 E HN 0.187 nan 8.360 nan 0.000 0.432 126 N N 1.714 120.430 118.700 0.026 0.000 2.716 126 N HA -0.222 4.517 4.740 -0.002 0.000 0.250 126 N C -1.381 174.152 175.510 0.039 0.000 1.033 126 N CA 0.678 53.746 53.050 0.029 0.000 0.727 126 N CB -0.439 38.060 38.487 0.020 0.000 0.950 126 N HN 0.220 nan 8.380 nan 0.000 0.541 127 K N -0.189 120.245 120.400 0.056 0.000 2.208 127 K HA 0.642 4.961 4.320 -0.002 0.000 0.247 127 K C -0.595 176.061 176.600 0.092 0.000 0.953 127 K CA -0.793 55.539 56.287 0.075 0.000 0.837 127 K CB 1.806 34.367 32.500 0.101 0.000 1.131 127 K HN -0.041 nan 8.250 nan 0.000 0.431 128 V N 4.034 124.007 119.914 0.098 0.000 2.370 128 V HA 0.393 4.512 4.120 -0.002 0.000 0.283 128 V C -0.383 175.805 176.094 0.158 0.000 1.023 128 V CA -0.874 61.493 62.300 0.112 0.000 0.857 128 V CB 1.010 32.877 31.823 0.074 0.000 0.985 128 V HN 0.487 nan 8.190 nan 0.000 0.443 129 L N 4.513 125.861 121.223 0.208 0.000 2.264 129 L HA 0.487 4.826 4.340 -0.002 0.000 0.289 129 L C 0.149 177.183 176.870 0.274 0.000 1.044 129 L CA -0.015 54.975 54.840 0.251 0.000 0.807 129 L CB 1.572 43.751 42.059 0.200 0.000 1.192 129 L HN 0.586 nan 8.230 nan 0.000 0.425 130 T N 3.177 117.858 114.554 0.212 0.000 2.788 130 T HA 0.440 4.789 4.350 -0.002 0.000 0.296 130 T C -0.089 174.724 174.700 0.188 0.000 1.009 130 T CA -0.338 61.854 62.100 0.154 0.000 0.949 130 T CB 1.540 70.464 68.868 0.093 0.000 0.946 130 T HN 0.198 nan 8.240 nan 0.000 0.453 131 V N 4.147 124.210 119.914 0.248 0.000 2.417 131 V HA 0.482 4.601 4.120 -0.002 0.000 0.291 131 V C 0.364 176.552 176.094 0.158 0.000 1.024 131 V CA -0.829 61.619 62.300 0.248 0.000 0.861 131 V CB 1.763 33.859 31.823 0.455 0.000 0.985 131 V HN 0.889 nan 8.190 nan 0.000 0.436 132 T N 3.573 118.073 114.554 -0.089 0.000 2.829 132 T HA 0.770 5.119 4.350 -0.002 0.000 0.282 132 T C 0.458 174.721 174.700 -0.729 0.000 0.990 132 T CA -0.109 61.748 62.100 -0.405 0.000 1.028 132 T CB 1.806 70.265 68.868 -0.683 0.000 0.951 132 T HN 1.001 nan 8.240 nan 0.000 0.460 133 G N 1.843 110.099 108.800 -0.906 0.000 3.021 133 G HA2 0.675 4.633 3.960 -0.002 0.000 0.290 133 G HA3 0.675 4.633 3.960 -0.002 0.000 0.290 133 G C -3.099 171.568 174.900 -0.388 0.000 1.291 133 G CA -1.650 42.871 45.100 -0.965 0.000 0.834 133 G HN 0.418 nan 8.290 nan 0.000 0.564 134 P HA 0.084 nan 4.420 nan 0.000 0.263 134 P C -0.416 176.919 177.300 0.059 0.000 1.168 134 P CA 0.833 63.990 63.100 0.096 0.000 0.759 134 P CB 0.317 32.109 31.700 0.153 0.000 0.782 135 E N 1.856 122.105 120.200 0.082 0.000 2.883 135 E HA -0.264 4.085 4.350 -0.002 0.000 0.271 135 E C 1.088 177.626 176.600 -0.104 0.000 1.049 135 E CA 1.492 57.916 56.400 0.040 0.000 0.817 135 E CB -2.421 27.300 29.700 0.035 0.000 1.407 135 E HN 0.949 nan 8.360 nan 0.000 0.434 136 G N 0.729 109.248 108.800 -0.467 0.000 2.187 136 G HA2 -0.419 3.540 3.960 -0.002 0.000 0.261 136 G HA3 -0.419 3.540 3.960 -0.002 0.000 0.261 136 G C 0.105 174.738 174.900 -0.445 0.000 1.000 136 G CA 0.863 45.470 45.100 -0.822 0.000 0.718 136 G HN 0.501 nan 8.290 nan 0.000 0.519 137 E N 0.014 120.081 120.200 -0.221 0.000 2.415 137 E HA 0.306 4.655 4.350 -0.002 0.000 0.263 137 E C 0.160 176.751 176.600 -0.014 0.000 0.995 137 E CA -0.244 56.125 56.400 -0.051 0.000 0.915 137 E CB 0.525 30.276 29.700 0.085 0.000 0.951 137 E HN 0.139 nan 8.360 nan 0.000 0.449 138 V N 6.347 126.231 119.914 -0.049 0.000 2.394 138 V HA 0.373 4.492 4.120 -0.002 0.000 0.282 138 V C 0.108 176.175 176.094 -0.046 0.000 1.031 138 V CA -0.467 61.818 62.300 -0.026 0.000 0.881 138 V CB 1.278 33.059 31.823 -0.071 0.000 0.982 138 V HN 0.645 nan 8.190 nan 0.000 0.451 139 R N 3.899 124.388 120.500 -0.019 0.000 2.599 139 R HA 0.624 4.963 4.340 -0.002 0.000 0.295 139 R C -0.979 175.050 176.300 -0.453 0.000 0.963 139 R CA -0.715 55.203 56.100 -0.304 0.000 0.883 139 R CB 2.350 32.405 30.300 -0.408 0.000 1.171 139 R HN 0.674 nan 8.270 nan 0.000 0.450 140 Q N 2.445 121.860 119.800 -0.642 0.000 2.337 140 Q HA 0.455 4.794 4.340 -0.002 0.000 0.266 140 Q C -1.304 174.307 176.000 -0.648 0.000 1.023 140 Q CA -0.571 54.964 55.803 -0.446 0.000 0.829 140 Q CB 2.264 30.876 28.738 -0.211 0.000 1.306 140 Q HN 0.411 nan 8.270 nan 0.000 0.449 141 F N 1.433 121.388 119.950 0.008 0.000 2.612 141 F HA 0.246 4.772 4.527 -0.002 0.000 0.332 141 F C -0.011 175.794 175.800 0.009 0.000 1.167 141 F CA -1.026 56.974 58.000 -0.000 0.000 0.970 141 F CB 1.237 40.234 39.000 -0.005 0.000 1.234 141 F HN 0.382 nan 8.300 nan 0.000 0.453 142 N N 4.366 123.154 118.700 0.146 0.000 2.500 142 N HA 0.322 5.061 4.740 -0.002 0.000 0.236 142 N C -0.718 174.848 175.510 0.093 0.000 1.022 142 N CA -0.223 52.884 53.050 0.096 0.000 0.935 142 N CB 0.457 38.974 38.487 0.050 0.000 1.147 142 N HN 0.595 nan 8.380 nan 0.000 0.512 143 I N 3.147 123.770 120.570 0.088 0.000 2.389 143 I HA -0.001 4.168 4.170 -0.002 0.000 0.295 143 I C 1.587 177.730 176.117 0.042 0.000 1.117 143 I CA -0.080 61.255 61.300 0.059 0.000 1.317 143 I CB 0.460 38.488 38.000 0.047 0.000 1.431 143 I HN 0.609 nan 8.210 nan 0.000 0.521 144 T N 3.023 117.598 114.554 0.035 0.000 3.054 144 T HA 0.119 4.468 4.350 -0.002 0.000 0.259 144 T C 0.850 175.560 174.700 0.018 0.000 1.092 144 T CA 0.141 62.256 62.100 0.026 0.000 1.121 144 T CB 0.290 69.172 68.868 0.023 0.000 0.912 144 T HN 0.523 nan 8.240 nan 0.000 0.489 145 R N -0.378 120.131 120.500 0.016 0.000 2.561 145 R HA 0.591 4.930 4.340 -0.002 0.000 0.266 145 R C -2.449 173.853 176.300 0.002 0.000 1.091 145 R CA -0.844 55.261 56.100 0.008 0.000 0.927 145 R CB 1.664 31.971 30.300 0.011 0.000 1.240 145 R HN 0.217 nan 8.270 nan 0.000 0.449 146 L N 5.749 126.967 121.223 -0.008 0.000 2.313 146 L HA 0.585 4.924 4.340 -0.002 0.000 0.283 146 L C -1.075 175.781 176.870 -0.023 0.000 1.013 146 L CA -0.439 54.388 54.840 -0.022 0.000 0.816 146 L CB 1.337 43.375 42.059 -0.035 0.000 1.236 146 L HN 0.544 nan 8.230 nan 0.000 0.419 150 P HA 0.022 nan 4.420 nan 0.000 0.268 150 P C -0.489 176.881 177.300 0.117 0.000 1.205 150 P CA -0.149 62.871 63.100 -0.132 0.000 0.771 150 P CB 0.528 31.984 31.700 -0.407 0.000 0.858 151 Q N 1.776 121.676 119.800 0.167 0.000 2.283 151 Q HA 0.187 4.526 4.340 -0.002 0.000 0.301 151 Q C 1.234 177.264 176.000 0.050 0.000 1.063 151 Q CA 1.533 57.447 55.803 0.184 0.000 0.952 151 Q CB -0.439 28.380 28.738 0.134 0.000 1.166 151 Q HN 0.809 nan 8.270 nan 0.000 0.381 152 G N 1.854 110.663 108.800 0.015 0.000 2.399 152 G HA2 -0.308 3.651 3.960 -0.002 0.000 0.216 152 G HA3 -0.308 3.651 3.960 -0.002 0.000 0.216 152 G C 0.672 175.552 174.900 -0.033 0.000 1.096 152 G CA 0.143 45.220 45.100 -0.039 0.000 0.650 152 G HN 0.552 nan 8.290 nan 0.000 0.512 153 V N 2.204 122.114 119.914 -0.007 0.000 2.343 153 V HA 0.041 4.160 4.120 -0.002 0.000 0.247 153 V C 3.151 179.261 176.094 0.027 0.000 1.051 153 V CA 3.187 65.489 62.300 0.003 0.000 1.036 153 V CB -1.251 30.569 31.823 -0.006 0.000 0.654 153 V HN 0.883 nan 8.190 nan 0.000 0.451 154 G N -0.114 108.708 108.800 0.038 0.000 2.491 154 G HA2 -0.296 3.663 3.960 -0.002 0.000 0.218 154 G HA3 -0.296 3.663 3.960 -0.002 0.000 0.218 154 G C 1.780 176.607 174.900 -0.122 0.000 1.180 154 G CA 1.323 46.336 45.100 -0.145 0.000 0.774 154 G HN 0.629 nan 8.290 nan 0.000 0.562 155 A N 1.054 123.805 122.820 -0.114 0.000 1.877 155 A HA 0.262 4.580 4.320 -0.002 0.000 0.216 155 A C 2.843 180.455 177.584 0.048 0.000 1.186 155 A CA 2.431 54.452 52.037 -0.026 0.000 0.620 155 A CB -0.846 18.132 19.000 -0.037 0.000 0.822 155 A HN 0.895 nan 8.150 nan 0.000 0.443 156 A N -0.310 122.519 122.820 0.014 0.000 1.902 156 A HA -0.009 4.310 4.320 -0.002 0.000 0.217 156 A C 2.155 179.754 177.584 0.026 0.000 1.181 156 A CA 1.459 53.505 52.037 0.015 0.000 0.623 156 A CB -0.603 18.395 19.000 -0.004 0.000 0.818 156 A HN 0.473 nan 8.150 nan 0.000 0.443 157 L N -2.088 119.158 121.223 0.039 0.000 2.083 157 L HA -0.193 4.146 4.340 -0.002 0.000 0.209 157 L C 2.581 179.496 176.870 0.076 0.000 1.083 157 L CA 1.674 56.544 54.840 0.049 0.000 0.752 157 L CB -0.701 41.396 42.059 0.063 0.000 0.899 157 L HN 0.568 nan 8.230 nan 0.000 0.433 158 Y N 0.830 121.110 120.300 -0.033 0.000 2.181 158 Y HA -0.232 4.317 4.550 -0.002 0.000 0.288 158 Y C 2.244 178.133 175.900 -0.019 0.000 1.146 158 Y CA 1.455 59.537 58.100 -0.029 0.000 1.164 158 Y CB -0.245 38.189 38.460 -0.044 0.000 0.982 158 Y HN 0.013 nan 8.280 nan 0.000 0.515 159 L N -0.965 120.204 121.223 -0.089 0.000 2.156 159 L HA -0.157 4.182 4.340 -0.002 0.000 0.208 159 L C 2.354 179.127 176.870 -0.163 0.000 1.095 159 L CA 0.775 55.499 54.840 -0.193 0.000 0.770 159 L CB -0.619 41.406 42.059 -0.056 0.000 0.914 159 L HN 0.288 nan 8.230 nan 0.000 0.439 160 L N 0.304 121.474 121.223 -0.088 0.000 2.017 160 L HA -0.214 4.125 4.340 -0.002 0.000 0.208 160 L C 1.951 178.770 176.870 -0.086 0.000 1.073 160 L CA 1.994 56.795 54.840 -0.065 0.000 0.745 160 L CB -0.651 41.392 42.059 -0.027 0.000 0.894 160 L HN 0.252 nan 8.230 nan 0.000 0.432 161 N N -1.263 117.378 118.700 -0.098 0.000 2.289 161 N HA -0.162 4.577 4.740 -0.002 0.000 0.184 161 N C 1.286 176.707 175.510 -0.148 0.000 1.016 161 N CA 0.796 53.792 53.050 -0.090 0.000 0.872 161 N CB -0.029 38.437 38.487 -0.035 0.000 0.973 161 N HN 0.435 nan 8.380 nan 0.000 0.433 162 Q N -0.326 119.314 119.800 -0.268 0.000 2.403 162 Q HA 0.112 4.451 4.340 -0.002 0.000 0.203 162 Q C 1.084 176.988 176.000 -0.159 0.000 0.932 162 Q CA 0.394 56.037 55.803 -0.267 0.000 0.945 162 Q CB 0.655 29.113 28.738 -0.465 0.000 1.045 162 Q HN 0.475 nan 8.270 nan 0.000 0.511 163 G N 1.195 109.921 108.800 -0.123 0.000 2.148 163 G HA2 -0.294 3.665 3.960 -0.002 0.000 0.254 163 G HA3 -0.294 3.665 3.960 -0.002 0.000 0.254 163 G C 0.840 175.696 174.900 -0.072 0.000 0.981 163 G CA 0.547 45.600 45.100 -0.079 0.000 0.670 163 G HN 0.423 nan 8.290 nan 0.000 0.528 164 I N 0.491 121.004 120.570 -0.094 0.000 2.584 164 I HA 0.216 4.385 4.170 -0.002 0.000 0.255 164 I C 1.700 177.791 176.117 -0.043 0.000 1.145 164 I CA 1.281 62.540 61.300 -0.068 0.000 1.462 164 I CB -0.065 37.885 38.000 -0.083 0.000 1.102 164 I HN 0.542 nan 8.210 nan 0.000 0.433 165 I N -2.527 118.016 120.570 -0.044 0.000 3.170 165 I HA 0.630 4.799 4.170 -0.002 0.000 0.312 165 I C -0.570 175.532 176.117 -0.024 0.000 1.085 165 I CA -0.730 60.556 61.300 -0.024 0.000 0.999 165 I CB 1.988 39.980 38.000 -0.014 0.000 1.233 165 I HN -0.151 nan 8.210 nan 0.000 0.467 166 E N 1.450 121.642 120.200 -0.013 0.000 2.331 166 E HA 0.314 4.662 4.350 -0.002 0.000 0.275 166 E C -1.512 175.087 176.600 -0.002 0.000 0.895 166 E CA -0.697 55.697 56.400 -0.010 0.000 0.753 166 E CB 2.103 31.797 29.700 -0.010 0.000 1.216 166 E HN 0.668 nan 8.360 nan 0.000 0.434 167 Q N 2.896 122.696 119.800 -0.000 0.000 2.311 167 Q HA 0.105 4.444 4.340 -0.002 0.000 0.272 167 Q C -0.418 175.586 176.000 0.007 0.000 1.012 167 Q CA 0.572 56.379 55.803 0.007 0.000 0.891 167 Q CB 0.915 29.657 28.738 0.006 0.000 1.201 167 Q HN 0.544 nan 8.270 nan 0.000 0.391 168 Q N 0.790 120.597 119.800 0.012 0.000 2.804 168 Q HA 0.518 4.856 4.340 -0.002 0.000 0.302 168 Q C -2.984 173.023 176.000 0.011 0.000 0.885 168 Q CA -2.082 53.726 55.803 0.007 0.000 0.759 168 Q CB 0.624 29.363 28.738 0.002 0.000 1.465 168 Q HN 0.240 nan 8.270 nan 0.000 0.432 169 P HA 0.476 nan 4.420 nan 0.000 0.271 169 P C -0.214 177.067 177.300 -0.033 0.000 1.216 169 P CA 1.181 64.271 63.100 -0.016 0.000 0.776 169 P CB 0.683 32.364 31.700 -0.031 0.000 0.881 170 G N 0.724 109.485 108.800 -0.065 0.000 2.440 170 G HA2 0.065 4.024 3.960 -0.002 0.000 0.684 170 G HA3 0.065 4.024 3.960 -0.002 0.000 0.684 170 G C -1.993 172.963 174.900 0.094 0.000 1.309 170 G CA -0.957 44.078 45.100 -0.107 0.000 0.931 170 G HN 0.216 nan 8.290 nan 0.000 0.612 171 Y N 0.064 120.362 120.300 -0.004 0.000 2.409 171 Y HA 0.707 5.256 4.550 -0.002 0.000 0.339 171 Y C 1.066 176.960 175.900 -0.010 0.000 1.033 171 Y CA -0.860 57.235 58.100 -0.008 0.000 1.094 171 Y CB 1.964 40.421 38.460 -0.005 0.000 1.210 171 Y HN 0.990 nan 8.280 nan 0.000 0.456 172 G N 1.282 110.162 108.800 0.134 0.000 2.371 172 G HA2 0.543 4.502 3.960 -0.002 0.000 0.326 172 G HA3 0.543 4.502 3.960 -0.002 0.000 0.326 172 G C -1.572 173.336 174.900 0.013 0.000 1.127 172 G CA -0.609 44.525 45.100 0.057 0.000 0.885 172 G HN 0.395 nan 8.290 nan 0.000 0.477 173 V N 2.590 122.504 119.914 0.001 0.000 2.350 173 V HA 0.240 4.359 4.120 -0.002 0.000 0.285 173 V C -0.014 176.041 176.094 -0.064 0.000 1.014 173 V CA -0.699 61.572 62.300 -0.048 0.000 0.831 173 V CB 1.444 33.244 31.823 -0.039 0.000 1.000 173 V HN 0.529 nan 8.190 nan 0.000 0.433 174 V N 6.913 126.773 119.914 -0.091 0.000 2.408 174 V HA 0.378 4.497 4.120 -0.002 0.000 0.267 174 V C 0.122 176.136 176.094 -0.133 0.000 1.047 174 V CA -0.057 62.193 62.300 -0.083 0.000 0.937 174 V CB 1.037 32.817 31.823 -0.073 0.000 0.999 174 V HN 0.665 nan 8.190 nan 0.000 0.472 175 I N 4.364 124.862 120.570 -0.120 0.000 2.337 175 I HA 0.323 4.492 4.170 -0.002 0.000 0.285 175 I C -0.292 175.777 176.117 -0.080 0.000 1.041 175 I CA -0.243 60.946 61.300 -0.184 0.000 1.199 175 I CB 1.262 39.046 38.000 -0.359 0.000 1.370 175 I HN 0.477 nan 8.210 nan 0.000 0.470 176 D N 7.100 127.452 120.400 -0.080 0.000 2.467 176 D HA 0.187 4.826 4.640 -0.002 0.000 0.220 176 D C -0.514 175.782 176.300 -0.007 0.000 1.103 176 D CA -0.326 53.653 54.000 -0.035 0.000 0.886 176 D CB 1.377 42.145 40.800 -0.052 0.000 1.025 176 D HN 0.111 nan 8.370 nan 0.000 0.514 177 V N 4.337 124.276 119.914 0.041 0.000 2.356 177 V HA 0.470 4.589 4.120 -0.002 0.000 0.258 177 V C 1.382 177.503 176.094 0.045 0.000 1.065 177 V CA -0.425 61.919 62.300 0.074 0.000 0.935 177 V CB 0.732 32.647 31.823 0.153 0.000 1.061 177 V HN 0.513 nan 8.190 nan 0.000 0.484 178 G N 3.369 112.198 108.800 0.047 0.000 2.510 178 G HA2 0.362 4.321 3.960 -0.002 0.000 0.280 178 G HA3 0.362 4.321 3.960 -0.002 0.000 0.280 178 G C 1.110 176.075 174.900 0.108 0.000 1.386 178 G CA 0.295 45.414 45.100 0.033 0.000 1.047 178 G HN 0.686 nan 8.290 nan 0.000 0.527 179 S N -1.067 114.729 115.700 0.159 0.000 2.395 179 S HA -0.013 4.455 4.470 -0.002 0.000 0.225 179 S C 1.837 176.578 174.600 0.235 0.000 1.027 179 S CA 0.708 59.042 58.200 0.223 0.000 0.965 179 S CB -0.018 63.338 63.200 0.259 0.000 0.812 179 S HN 0.516 nan 8.310 nan 0.000 0.482 180 R N 1.085 121.770 120.500 0.308 0.000 2.446 180 R HA 0.261 4.599 4.340 -0.002 0.000 0.254 180 R C -0.139 176.225 176.300 0.107 0.000 0.918 180 R CA 0.636 56.810 56.100 0.122 0.000 1.069 180 R CB 1.015 31.253 30.300 -0.102 0.000 1.194 180 R HN 0.604 nan 8.270 nan 0.000 0.534 181 T N -2.317 112.365 114.554 0.213 0.000 2.864 181 T HA 0.441 4.790 4.350 -0.002 0.000 0.299 181 T C -0.415 174.359 174.700 0.123 0.000 1.166 181 T CA -0.702 61.488 62.100 0.150 0.000 1.007 181 T CB 2.635 71.606 68.868 0.172 0.000 1.219 181 T HN -0.238 nan 8.240 nan 0.000 0.506 182 T N 1.751 116.352 114.554 0.080 0.000 2.892 182 T HA 0.442 4.791 4.350 -0.002 0.000 0.311 182 T C -1.222 173.470 174.700 -0.013 0.000 1.033 182 T CA -0.516 61.605 62.100 0.034 0.000 0.991 182 T CB 0.826 69.713 68.868 0.032 0.000 0.981 182 T HN 0.818 nan 8.240 nan 0.000 0.457 183 D N 2.808 123.182 120.400 -0.043 0.000 2.313 183 D HA 0.407 5.045 4.640 -0.002 0.000 0.239 183 D C -0.471 175.705 176.300 -0.208 0.000 1.142 183 D CA -0.323 53.621 54.000 -0.094 0.000 0.847 183 D CB 0.787 41.560 40.800 -0.043 0.000 1.082 183 D HN 0.170 nan 8.370 nan 0.000 0.480 184 V N 5.502 125.179 119.914 -0.395 0.000 2.347 184 V HA 0.327 4.446 4.120 -0.002 0.000 0.280 184 V C -0.260 175.535 176.094 -0.498 0.000 1.021 184 V CA -0.821 61.144 62.300 -0.560 0.000 0.847 184 V CB 1.156 32.361 31.823 -1.030 0.000 0.990 184 V HN 0.519 nan 8.190 nan 0.000 0.444 185 L N 5.076 126.114 121.223 -0.307 0.000 2.318 185 L HA 0.554 4.893 4.340 -0.002 0.000 0.277 185 L C 0.293 177.042 176.870 -0.201 0.000 1.008 185 L CA 0.343 55.045 54.840 -0.230 0.000 0.846 185 L CB 1.680 43.647 42.059 -0.155 0.000 1.220 185 L HN 0.651 nan 8.230 nan 0.000 0.423 186 T N 6.266 120.692 114.554 -0.213 0.000 2.729 186 T HA 0.412 4.761 4.350 -0.002 0.000 0.296 186 T C -0.156 174.403 174.700 -0.236 0.000 0.928 186 T CA 0.123 62.099 62.100 -0.207 0.000 1.045 186 T CB 0.436 69.163 68.868 -0.236 0.000 0.902 186 T HN 0.434 nan 8.240 nan 0.000 0.500 187 I N 3.719 124.181 120.570 -0.180 0.000 2.493 187 I HA 0.377 4.546 4.170 -0.002 0.000 0.298 187 I C -0.215 175.835 176.117 -0.112 0.000 0.998 187 I CA -0.978 60.236 61.300 -0.144 0.000 1.137 187 I CB 1.484 39.438 38.000 -0.077 0.000 1.310 187 I HN 0.411 nan 8.210 nan 0.000 0.445 188 N N 7.553 126.202 118.700 -0.085 0.000 2.430 188 N HA 0.288 5.027 4.740 -0.002 0.000 0.265 188 N C -0.620 174.937 175.510 0.079 0.000 1.100 188 N CA -0.068 53.029 53.050 0.079 0.000 0.961 188 N CB 0.583 39.117 38.487 0.078 0.000 1.075 188 N HN 0.517 nan 8.380 nan 0.000 0.478 194 P HA 0.060 nan 4.420 nan 0.000 0.271 194 P C -0.387 176.821 177.300 -0.154 0.000 1.218 194 P CA -0.300 62.710 63.100 -0.149 0.000 0.780 194 P CB 0.578 32.181 31.700 -0.162 0.000 0.901 195 V N 4.207 123.997 119.914 -0.206 0.000 2.288 195 V HA 0.004 4.123 4.120 -0.002 0.000 0.266 195 V C 1.828 177.842 176.094 -0.133 0.000 1.048 195 V CA -0.187 61.988 62.300 -0.209 0.000 0.842 195 V CB 0.604 32.183 31.823 -0.406 0.000 1.064 195 V HN 0.343 nan 8.190 nan 0.000 0.472 196 V N 3.684 123.549 119.914 -0.082 0.000 2.392 196 V HA -0.215 3.904 4.120 -0.002 0.000 0.249 196 V C 2.207 178.296 176.094 -0.008 0.000 1.059 196 V CA 1.981 64.255 62.300 -0.044 0.000 1.051 196 V CB -0.411 31.396 31.823 -0.026 0.000 0.658 196 V HN 0.857 nan 8.190 nan 0.000 0.455 197 E N -0.144 120.052 120.200 -0.006 0.000 2.347 197 E HA 0.009 4.358 4.350 -0.002 0.000 0.196 197 E C 1.484 178.121 176.600 0.062 0.000 1.008 197 E CA 0.653 57.068 56.400 0.025 0.000 0.852 197 E CB -0.052 29.660 29.700 0.020 0.000 0.783 197 E HN 0.521 nan 8.360 nan 0.000 0.505 198 L N -0.142 121.108 121.223 0.045 0.000 3.014 198 L HA 0.300 4.638 4.340 -0.002 0.000 0.263 198 L C -0.207 176.726 176.870 0.104 0.000 1.207 198 L CA -0.184 54.720 54.840 0.107 0.000 1.017 198 L CB 0.605 42.668 42.059 0.007 0.000 1.360 198 L HN -0.120 nan 8.230 nan 0.000 0.560 199 S N 0.865 116.604 115.700 0.064 0.000 2.503 199 S HA 0.829 5.298 4.470 -0.002 0.000 0.301 199 S C -0.675 173.952 174.600 0.046 0.000 1.087 199 S CA -0.462 57.668 58.200 -0.115 0.000 1.042 199 S CB 1.817 64.931 63.200 -0.143 0.000 1.043 199 S HN 0.223 nan 8.310 nan 0.000 0.489 200 F N -1.312 118.615 119.950 -0.039 0.000 2.770 200 F HA 0.757 5.283 4.527 -0.002 0.000 0.313 200 F C -0.767 175.022 175.800 -0.019 0.000 1.154 200 F CA -1.016 56.969 58.000 -0.025 0.000 0.923 200 F CB 1.079 40.063 39.000 -0.025 0.000 1.301 200 F HN 0.421 nan 8.300 nan 0.000 0.449 201 S N 1.595 117.420 115.700 0.207 0.000 2.478 201 S HA 0.787 5.256 4.470 -0.002 0.000 0.312 201 S C -1.138 173.582 174.600 0.200 0.000 1.094 201 S CA -0.584 57.689 58.200 0.122 0.000 1.081 201 S CB 0.570 63.817 63.200 0.079 0.000 1.007 201 S HN 0.693 nan 8.310 nan 0.000 0.475 202 L N 4.429 125.759 121.223 0.179 0.000 2.322 202 L HA 0.483 4.822 4.340 -0.002 0.000 0.279 202 L C 0.463 177.385 176.870 0.087 0.000 1.036 202 L CA -0.577 54.349 54.840 0.144 0.000 0.807 202 L CB 1.322 43.471 42.059 0.150 0.000 1.226 202 L HN 0.659 nan 8.230 nan 0.000 0.433 203 Q N 3.761 123.598 119.800 0.062 0.000 3.122 203 Q HA 0.424 4.763 4.340 -0.002 0.000 0.360 203 Q C -0.738 175.287 176.000 0.042 0.000 1.300 203 Q CA 0.115 55.942 55.803 0.039 0.000 0.982 203 Q CB 0.409 29.158 28.738 0.018 0.000 1.534 203 Q HN 0.444 nan 8.270 nan 0.000 0.474 204 I N -1.050 119.556 120.570 0.060 0.000 2.752 204 I HA 0.747 4.916 4.170 -0.002 0.000 0.295 204 I C -0.860 175.307 176.117 0.084 0.000 1.219 204 I CA -0.590 60.748 61.300 0.064 0.000 1.030 204 I CB 1.877 39.914 38.000 0.063 0.000 1.259 204 I HN 0.318 nan 8.210 nan 0.000 0.423 205 G N 3.873 112.727 108.800 0.090 0.000 2.682 205 G HA2 0.384 4.343 3.960 -0.002 0.000 0.303 205 G HA3 0.384 4.343 3.960 -0.002 0.000 0.303 205 G C 0.210 175.168 174.900 0.098 0.000 1.341 205 G CA -0.080 45.084 45.100 0.106 0.000 0.784 205 G HN 0.425 nan 8.290 nan 0.000 0.497 206 V N 1.106 121.079 119.914 0.098 0.000 2.324 206 V HA -0.099 4.020 4.120 -0.002 0.000 0.250 206 V C 3.162 179.306 176.094 0.083 0.000 1.060 206 V CA 2.862 65.207 62.300 0.074 0.000 1.042 206 V CB -1.187 30.674 31.823 0.063 0.000 0.650 206 V HN 0.986 nan 8.190 nan 0.000 0.450 207 G N -0.007 108.884 108.800 0.152 0.000 2.507 207 G HA2 -0.321 3.638 3.960 -0.002 0.000 0.221 207 G HA3 -0.321 3.638 3.960 -0.002 0.000 0.221 207 G C 1.090 176.069 174.900 0.132 0.000 1.119 207 G CA 1.431 46.658 45.100 0.211 0.000 0.751 207 G HN 0.589 nan 8.290 nan 0.000 0.574 208 D N 0.625 121.079 120.400 0.089 0.000 2.144 208 D HA 0.112 4.751 4.640 -0.002 0.000 0.200 208 D C 2.754 179.075 176.300 0.037 0.000 0.978 208 D CA 1.185 55.220 54.000 0.059 0.000 0.833 208 D CB -0.201 40.630 40.800 0.052 0.000 0.961 208 D HN 0.344 nan 8.370 nan 0.000 0.470 209 A N 0.394 123.230 122.820 0.026 0.000 1.898 209 A HA -0.089 4.230 4.320 -0.002 0.000 0.216 209 A C 2.179 179.746 177.584 -0.029 0.000 1.181 209 A CA 0.773 52.809 52.037 -0.001 0.000 0.620 209 A CB -0.686 18.309 19.000 -0.008 0.000 0.819 209 A HN 0.166 nan 8.150 nan 0.000 0.442 210 I N -0.241 120.300 120.570 -0.048 0.000 2.226 210 I HA -0.232 3.937 4.170 -0.002 0.000 0.245 210 I C 2.648 178.720 176.117 -0.076 0.000 1.100 210 I CA 1.495 62.717 61.300 -0.131 0.000 1.374 210 I CB -0.294 37.526 38.000 -0.299 0.000 1.057 210 I HN 0.218 nan 8.210 nan 0.000 0.413 211 S N 0.614 116.318 115.700 0.008 0.000 2.368 211 S HA -0.097 4.372 4.470 -0.002 0.000 0.224 211 S C 2.286 176.892 174.600 0.010 0.000 1.029 211 S CA 1.182 59.403 58.200 0.035 0.000 0.988 211 S CB -0.310 62.931 63.200 0.068 0.000 0.838 211 S HN 0.528 nan 8.310 nan 0.000 0.462 212 A N 1.371 124.194 122.820 0.005 0.000 1.908 212 A HA -0.097 4.222 4.320 -0.002 0.000 0.218 212 A C 2.114 179.691 177.584 -0.011 0.000 1.181 212 A CA 1.474 53.511 52.037 -0.001 0.000 0.627 212 A CB -0.704 18.297 19.000 0.001 0.000 0.818 212 A HN 0.426 nan 8.150 nan 0.000 0.445 213 L N -0.470 120.737 121.223 -0.027 0.000 2.056 213 L HA -0.052 4.287 4.340 -0.002 0.000 0.207 213 L C 2.597 179.447 176.870 -0.032 0.000 1.078 213 L CA 2.469 57.289 54.840 -0.035 0.000 0.749 213 L CB -0.794 41.231 42.059 -0.058 0.000 0.901 213 L HN 0.347 nan 8.230 nan 0.000 0.433 214 S N -0.627 115.049 115.700 -0.040 0.000 2.348 214 S HA -0.210 4.259 4.470 -0.002 0.000 0.221 214 S C 2.201 176.795 174.600 -0.010 0.000 1.033 214 S CA 1.350 59.530 58.200 -0.034 0.000 1.010 214 S CB -0.217 62.964 63.200 -0.032 0.000 0.891 214 S HN 0.501 nan 8.310 nan 0.000 0.442 215 R N 0.744 121.243 120.500 -0.002 0.000 2.096 215 R HA -0.117 4.221 4.340 -0.002 0.000 0.240 215 R C 2.611 178.913 176.300 0.003 0.000 1.139 215 R CA 1.753 57.855 56.100 0.004 0.000 0.952 215 R CB -0.356 29.948 30.300 0.006 0.000 0.854 215 R HN 0.437 nan 8.270 nan 0.000 0.436 216 K N 0.916 121.316 120.400 -0.001 0.000 2.097 216 K HA -0.121 4.198 4.320 -0.002 0.000 0.206 216 K C 2.026 178.629 176.600 0.004 0.000 1.049 216 K CA 1.198 57.485 56.287 -0.000 0.000 0.933 216 K CB -0.015 32.483 32.500 -0.003 0.000 0.717 216 K HN 0.112 nan 8.250 nan 0.000 0.442 217 I N 0.911 121.486 120.570 0.009 0.000 2.202 217 I HA -0.249 3.920 4.170 -0.002 0.000 0.242 217 I C 2.494 178.631 176.117 0.034 0.000 1.091 217 I CA 1.192 62.509 61.300 0.028 0.000 1.368 217 I CB -0.349 37.672 38.000 0.036 0.000 1.058 217 I HN 0.228 nan 8.210 nan 0.000 0.410 218 A N 0.682 123.520 122.820 0.031 0.000 1.883 218 A HA -0.286 4.033 4.320 -0.002 0.000 0.217 218 A C 2.353 179.937 177.584 -0.001 0.000 1.186 218 A CA 2.079 54.137 52.037 0.035 0.000 0.624 218 A CB -0.602 18.419 19.000 0.036 0.000 0.822 218 A HN 0.341 nan 8.150 nan 0.000 0.444 219 K N -0.222 120.176 120.400 -0.003 0.000 2.044 219 K HA -0.214 4.105 4.320 -0.002 0.000 0.210 219 K C 1.742 178.325 176.600 -0.028 0.000 1.049 219 K CA 2.032 58.311 56.287 -0.013 0.000 0.927 219 K CB -0.167 32.328 32.500 -0.007 0.000 0.713 219 K HN 0.651 nan 8.250 nan 0.000 0.443 220 E N -1.575 118.609 120.200 -0.027 0.000 2.400 220 E HA -0.036 4.313 4.350 -0.002 0.000 0.195 220 E C 1.210 177.769 176.600 -0.068 0.000 1.012 220 E CA 0.711 57.091 56.400 -0.035 0.000 0.875 220 E CB 0.604 30.294 29.700 -0.016 0.000 0.859 220 E HN 0.194 nan 8.360 nan 0.000 0.498 221 T N -1.989 112.503 114.554 -0.102 0.000 2.964 221 T HA 0.231 4.580 4.350 -0.002 0.000 0.250 221 T C 1.119 175.535 174.700 -0.473 0.000 0.982 221 T CA 0.775 62.749 62.100 -0.211 0.000 0.959 221 T CB 0.737 69.562 68.868 -0.072 0.000 1.141 221 T HN 0.324 nan 8.240 nan 0.000 0.494 222 G N 1.317 109.930 108.800 -0.311 0.000 2.218 222 G HA2 -0.110 3.849 3.960 -0.002 0.000 0.216 222 G HA3 -0.110 3.849 3.960 -0.002 0.000 0.216 222 G C -0.038 174.781 174.900 -0.134 0.000 0.994 222 G CA 0.157 45.088 45.100 -0.283 0.000 0.637 222 G HN 0.641 nan 8.290 nan 0.000 0.505 223 F N -0.802 119.197 119.950 0.082 0.000 2.692 223 F HA 0.865 5.391 4.527 -0.002 0.000 0.320 223 F C -0.453 175.359 175.800 0.020 0.000 1.123 223 F CA -2.920 55.140 58.000 0.099 0.000 0.961 223 F CB 0.994 40.122 39.000 0.213 0.000 1.383 223 F HN 0.164 nan 8.300 nan 0.000 0.483 224 V N 2.400 122.440 119.914 0.210 0.000 2.370 224 V HA 0.499 4.617 4.120 -0.002 0.000 0.283 224 V C -0.132 175.747 176.094 -0.359 0.000 1.023 224 V CA -1.011 61.268 62.300 -0.034 0.000 0.857 224 V CB 1.094 32.914 31.823 -0.004 0.000 0.985 224 V HN 0.722 nan 8.190 nan 0.000 0.443 225 V N 6.312 126.015 119.914 -0.351 0.000 2.655 225 V HA 0.180 4.299 4.120 -0.002 0.000 0.300 225 V C -1.880 174.036 176.094 -0.297 0.000 1.044 225 V CA -1.349 60.657 62.300 -0.491 0.000 1.095 225 V CB 0.155 31.821 31.823 -0.262 0.000 0.952 225 V HN 0.752 nan 8.190 nan 0.000 0.485 226 P HA 0.046 nan 4.420 nan 0.000 0.267 226 P C 0.542 177.836 177.300 -0.010 0.000 1.200 226 P CA -0.126 62.925 63.100 -0.082 0.000 0.772 226 P CB 0.337 32.009 31.700 -0.046 0.000 0.855 227 F N 2.455 122.366 119.950 -0.065 0.000 2.087 227 F HA -0.296 4.230 4.527 -0.002 0.000 0.299 227 F C 1.687 177.465 175.800 -0.036 0.000 1.100 227 F CA 2.011 59.985 58.000 -0.044 0.000 1.226 227 F CB -0.280 38.705 39.000 -0.026 0.000 0.983 227 F HN 0.259 nan 8.300 nan 0.000 0.479 228 D N 0.126 120.601 120.400 0.126 0.000 2.117 228 D HA -0.173 4.466 4.640 -0.002 0.000 0.197 228 D C 2.157 178.418 176.300 -0.065 0.000 0.987 228 D CA 1.222 55.247 54.000 0.043 0.000 0.829 228 D CB -0.431 40.423 40.800 0.089 0.000 0.961 228 D HN 0.313 nan 8.370 nan 0.000 0.460 229 L N 0.295 121.482 121.223 -0.061 0.000 2.109 229 L HA 0.037 4.376 4.340 -0.002 0.000 0.207 229 L C 2.104 178.902 176.870 -0.120 0.000 1.086 229 L CA 1.303 56.106 54.840 -0.062 0.000 0.760 229 L CB -0.535 41.501 42.059 -0.038 0.000 0.910 229 L HN -0.035 nan 8.230 nan 0.000 0.437 230 A N -1.120 121.589 122.820 -0.185 0.000 1.933 230 A HA -0.296 4.023 4.320 -0.002 0.000 0.218 230 A C 2.277 179.700 177.584 -0.267 0.000 1.175 230 A CA 1.881 53.789 52.037 -0.215 0.000 0.628 230 A CB -0.655 18.201 19.000 -0.239 0.000 0.814 230 A HN 0.607 nan 8.150 nan 0.000 0.444 231 Q N -0.527 119.048 119.800 -0.375 0.000 2.050 231 Q HA -0.231 4.108 4.340 -0.002 0.000 0.202 231 Q C 2.088 177.954 176.000 -0.224 0.000 0.980 231 Q CA 1.794 57.395 55.803 -0.337 0.000 0.840 231 Q CB -0.216 28.298 28.738 -0.373 0.000 0.898 231 Q HN 0.746 nan 8.270 nan 0.000 0.424 232 E N -0.524 119.567 120.200 -0.182 0.000 2.118 232 E HA -0.217 4.132 4.350 -0.002 0.000 0.195 232 E C 1.663 178.090 176.600 -0.290 0.000 0.992 232 E CA 1.050 57.334 56.400 -0.193 0.000 0.804 232 E CB -0.104 29.564 29.700 -0.054 0.000 0.741 232 E HN 0.497 nan 8.360 nan 0.000 0.458 233 A N 0.527 123.239 122.820 -0.179 0.000 2.168 233 A HA -0.064 4.254 4.320 -0.002 0.000 0.215 233 A C 2.048 179.543 177.584 -0.149 0.000 1.152 233 A CA 0.411 52.368 52.037 -0.134 0.000 0.716 233 A CB -0.346 18.609 19.000 -0.074 0.000 0.794 233 A HN 0.189 nan 8.150 nan 0.000 0.465 234 L N -0.050 121.067 121.223 -0.177 0.000 2.083 234 L HA -0.168 4.171 4.340 -0.002 0.000 0.209 234 L C 2.853 179.629 176.870 -0.156 0.000 1.083 234 L CA 1.748 56.501 54.840 -0.145 0.000 0.752 234 L CB -0.264 41.713 42.059 -0.138 0.000 0.899 234 L HN 0.623 nan 8.230 nan 0.000 0.433 235 S N -1.955 113.587 115.700 -0.262 0.000 2.497 235 S HA 0.059 4.528 4.470 -0.002 0.000 0.221 235 S C 0.530 175.003 174.600 -0.212 0.000 1.037 235 S CA -0.578 57.475 58.200 -0.245 0.000 0.920 235 S CB 0.064 63.120 63.200 -0.240 0.000 0.800 235 S HN 0.522 nan 8.310 nan 0.000 0.505 236 H N -0.884 118.178 119.070 -0.013 0.000 3.008 236 H HA 0.543 5.098 4.556 -0.002 0.000 0.354 236 H C -3.615 171.712 175.328 -0.001 0.000 1.252 236 H CA -2.326 53.719 56.048 -0.005 0.000 1.117 236 H CB 0.171 29.932 29.762 -0.002 0.000 1.857 236 H HN -0.071 nan 8.280 nan 0.000 0.547 237 P HA 0.085 nan 4.420 nan 0.000 0.268 237 P C -0.267 177.117 177.300 0.139 0.000 1.205 237 P CA -0.018 63.148 63.100 0.110 0.000 0.771 237 P CB 0.879 32.626 31.700 0.078 0.000 0.858 241 R N 3.821 123.659 120.500 -1.103 0.000 3.266 241 R HA -0.211 4.127 4.340 -0.002 0.000 0.245 241 R C 0.546 176.741 176.300 -0.175 0.000 0.941 241 R CA 2.039 57.688 56.100 -0.752 0.000 0.638 241 R CB -3.106 26.492 30.300 -1.169 0.000 1.019 241 R HN 1.082 nan 8.270 nan 0.000 0.462 242 Q N -2.944 116.780 119.800 -0.127 0.000 2.481 242 Q HA -0.198 4.141 4.340 -0.002 0.000 0.258 242 Q C -0.068 175.962 176.000 0.048 0.000 0.961 242 Q CA 2.094 57.883 55.803 -0.022 0.000 1.121 242 Q CB -0.842 27.883 28.738 -0.021 0.000 1.503 242 Q HN 0.901 nan 8.270 nan 0.000 0.544 243 K N 0.601 121.060 120.400 0.098 0.000 2.259 243 K HA 0.396 4.715 4.320 -0.002 0.000 0.252 243 K C -0.589 176.083 176.600 0.121 0.000 0.936 243 K CA -0.596 55.769 56.287 0.130 0.000 0.810 243 K CB 1.493 34.116 32.500 0.205 0.000 1.143 243 K HN 0.124 nan 8.250 nan 0.000 0.427 244 Q N 2.662 122.517 119.800 0.091 0.000 2.261 244 Q HA 0.414 4.753 4.340 -0.002 0.000 0.252 244 Q C -1.444 174.609 176.000 0.088 0.000 0.915 244 Q CA -0.462 55.390 55.803 0.083 0.000 0.915 244 Q CB 1.266 30.039 28.738 0.058 0.000 1.204 244 Q HN 0.322 nan 8.270 nan 0.000 0.421 245 V N 3.992 123.959 119.914 0.089 0.000 2.851 245 V HA 0.659 4.778 4.120 -0.002 0.000 0.307 245 V C 0.239 176.367 176.094 0.056 0.000 1.129 245 V CA 0.563 62.913 62.300 0.084 0.000 0.932 245 V CB 1.595 33.495 31.823 0.128 0.000 1.024 245 V HN 1.180 nan 8.190 nan 0.000 0.426 246 G N 3.812 112.633 108.800 0.034 0.000 2.512 246 G HA2 0.407 4.366 3.960 -0.002 0.000 0.254 246 G HA3 0.407 4.366 3.960 -0.002 0.000 0.254 246 G C 0.814 175.722 174.900 0.014 0.000 1.199 246 G CA 0.252 45.358 45.100 0.012 0.000 0.941 246 G HN 2.744 nan 8.290 nan 0.000 0.569 247 G N -1.558 107.243 108.800 0.000 0.000 2.829 247 G HA2 0.237 4.196 3.960 -0.002 0.000 0.628 247 G HA3 0.237 4.196 3.960 -0.002 0.000 0.628 247 G C -0.759 174.136 174.900 -0.007 0.000 1.412 247 G CA 0.581 45.685 45.100 0.008 0.000 0.864 247 G HN 1.295 nan 8.290 nan 0.000 0.544 248 P HA -0.018 nan 4.420 nan 0.000 0.220 248 P C 1.669 178.965 177.300 -0.007 0.000 1.148 248 P CA 2.678 65.771 63.100 -0.011 0.000 0.803 248 P CB -0.245 31.453 31.700 -0.003 0.000 0.782 249 E N 0.455 120.655 120.200 0.002 0.000 2.110 249 E HA -0.137 4.212 4.350 -0.002 0.000 0.193 249 E C 2.056 178.656 176.600 -0.001 0.000 0.988 249 E CA 1.809 58.210 56.400 0.002 0.000 0.804 249 E CB -1.453 28.252 29.700 0.007 0.000 0.745 249 E HN 0.241 nan 8.360 nan 0.000 0.458 250 V N 0.272 120.185 119.914 -0.002 0.000 3.125 250 V HA 0.001 4.120 4.120 -0.002 0.000 0.249 250 V C 2.435 178.522 176.094 -0.013 0.000 1.113 250 V CA 1.962 64.259 62.300 -0.005 0.000 1.106 250 V CB 0.426 32.248 31.823 -0.001 0.000 0.768 250 V HN 0.640 nan 8.190 nan 0.000 0.468 251 S N -0.051 115.637 115.700 -0.020 0.000 2.527 251 S HA 0.128 4.597 4.470 -0.002 0.000 0.222 251 S C 1.938 176.523 174.600 -0.026 0.000 0.985 251 S CA 0.900 59.082 58.200 -0.030 0.000 0.921 251 S CB -0.160 63.012 63.200 -0.048 0.000 0.772 251 S HN 0.673 nan 8.310 nan 0.000 0.529 252 G N 2.876 111.664 108.800 -0.020 0.000 2.434 252 G HA2 -0.047 3.912 3.960 -0.002 0.000 0.214 252 G HA3 -0.047 3.912 3.960 -0.002 0.000 0.214 252 G C -0.642 174.249 174.900 -0.015 0.000 1.202 252 G CA 0.791 45.880 45.100 -0.019 0.000 0.788 252 G HN 0.545 nan 8.290 nan 0.000 0.539 253 P HA -0.010 nan 4.420 nan 0.000 0.219 253 P C 1.760 179.057 177.300 -0.004 0.000 1.146 253 P CA 0.698 63.795 63.100 -0.006 0.000 0.808 253 P CB -0.010 31.688 31.700 -0.003 0.000 0.779 254 I N -1.383 119.182 120.570 -0.008 0.000 2.233 254 I HA -0.169 4.000 4.170 -0.002 0.000 0.243 254 I C 2.282 178.397 176.117 -0.004 0.000 1.093 254 I CA 1.111 62.408 61.300 -0.006 0.000 1.380 254 I CB -0.586 37.407 38.000 -0.012 0.000 1.067 254 I HN -0.131 nan 8.210 nan 0.000 0.413 255 L N 0.462 121.677 121.223 -0.013 0.000 2.131 255 L HA -0.223 4.116 4.340 -0.002 0.000 0.210 255 L C 2.495 179.358 176.870 -0.010 0.000 1.092 255 L CA 1.325 56.156 54.840 -0.015 0.000 0.759 255 L CB -0.440 41.599 42.059 -0.032 0.000 0.903 255 L HN 0.302 nan 8.230 nan 0.000 0.435 256 E N 0.297 120.491 120.200 -0.009 0.000 2.072 256 E HA -0.254 4.094 4.350 -0.002 0.000 0.190 256 E C 1.756 178.364 176.600 0.013 0.000 0.982 256 E CA 1.314 57.712 56.400 -0.004 0.000 0.803 256 E CB 0.114 29.810 29.700 -0.006 0.000 0.755 256 E HN 0.357 nan 8.360 nan 0.000 0.453 257 D N -0.348 120.061 120.400 0.015 0.000 2.117 257 D HA -0.191 4.448 4.640 -0.002 0.000 0.197 257 D C 1.953 178.276 176.300 0.040 0.000 0.987 257 D CA 1.038 55.052 54.000 0.024 0.000 0.829 257 D CB -0.143 40.668 40.800 0.018 0.000 0.961 257 D HN 0.221 nan 8.370 nan 0.000 0.460 258 L N 0.596 121.843 121.223 0.040 0.000 1.989 258 L HA -0.093 4.246 4.340 -0.002 0.000 0.211 258 L C 2.187 179.118 176.870 0.102 0.000 1.071 258 L CA 2.448 57.325 54.840 0.062 0.000 0.749 258 L CB -1.203 40.887 42.059 0.052 0.000 0.890 258 L HN 0.097 nan 8.230 nan 0.000 0.431 259 A N -0.490 122.384 122.820 0.089 0.000 1.877 259 A HA -0.225 4.094 4.320 -0.002 0.000 0.216 259 A C 2.100 179.788 177.584 0.173 0.000 1.186 259 A CA 1.876 54.000 52.037 0.145 0.000 0.620 259 A CB -0.873 18.134 19.000 0.013 0.000 0.822 259 A HN 0.619 nan 8.150 nan 0.000 0.443 260 N N -0.150 118.609 118.700 0.098 0.000 2.104 260 N HA -0.140 4.599 4.740 -0.002 0.000 0.190 260 N C 1.823 177.384 175.510 0.084 0.000 1.024 260 N CA 1.517 54.617 53.050 0.083 0.000 0.853 260 N CB -0.440 38.077 38.487 0.050 0.000 1.008 260 N HN 0.536 nan 8.380 nan 0.000 0.424 261 R N 0.303 120.849 120.500 0.077 0.000 2.075 261 R HA 0.067 4.406 4.340 -0.002 0.000 0.232 261 R C 2.249 178.595 176.300 0.077 0.000 1.126 261 R CA 0.791 56.930 56.100 0.064 0.000 0.963 261 R CB -0.285 30.047 30.300 0.054 0.000 0.858 261 R HN 0.242 nan 8.270 nan 0.000 0.435 262 I N 0.510 121.147 120.570 0.112 0.000 2.226 262 I HA -0.283 3.886 4.170 -0.002 0.000 0.245 262 I C 2.208 178.366 176.117 0.069 0.000 1.100 262 I CA 1.331 62.689 61.300 0.096 0.000 1.374 262 I CB -0.179 37.896 38.000 0.125 0.000 1.057 262 I HN 0.124 nan 8.210 nan 0.000 0.413 263 I N 0.540 121.187 120.570 0.128 0.000 2.142 263 I HA -0.302 3.867 4.170 -0.002 0.000 0.240 263 I C 2.510 178.669 176.117 0.069 0.000 1.078 263 I CA 1.563 62.931 61.300 0.114 0.000 1.343 263 I CB -0.416 37.686 38.000 0.171 0.000 1.046 263 I HN 0.240 nan 8.210 nan 0.000 0.405 264 E N 0.637 120.872 120.200 0.059 0.000 2.070 264 E HA -0.270 4.079 4.350 -0.002 0.000 0.197 264 E C 1.869 178.475 176.600 0.010 0.000 1.004 264 E CA 1.755 58.174 56.400 0.032 0.000 0.805 264 E CB -0.288 29.427 29.700 0.025 0.000 0.744 264 E HN 0.489 nan 8.360 nan 0.000 0.451 265 N N 0.317 119.024 118.700 0.012 0.000 2.244 265 N HA -0.074 4.665 4.740 -0.002 0.000 0.183 265 N C 1.754 177.239 175.510 -0.042 0.000 1.016 265 N CA 0.709 53.741 53.050 -0.031 0.000 0.866 265 N CB 0.040 38.523 38.487 -0.007 0.000 0.980 265 N HN 0.100 nan 8.380 nan 0.000 0.430 266 I N 0.217 120.824 120.570 0.063 0.000 2.353 266 I HA -0.170 3.998 4.170 -0.002 0.000 0.248 266 I C 2.189 178.348 176.117 0.069 0.000 1.119 266 I CA 0.774 62.169 61.300 0.159 0.000 1.417 266 I CB -0.055 38.028 38.000 0.139 0.000 1.078 266 I HN 0.088 nan 8.210 nan 0.000 0.421 267 R N 0.522 121.043 120.500 0.036 0.000 2.070 267 R HA -0.178 4.161 4.340 -0.002 0.000 0.233 267 R C 2.394 178.692 176.300 -0.003 0.000 1.137 267 R CA 1.465 57.580 56.100 0.025 0.000 0.945 267 R CB -0.616 29.699 30.300 0.025 0.000 0.845 267 R HN 0.307 nan 8.270 nan 0.000 0.430 268 L N 1.026 122.229 121.223 -0.033 0.000 2.021 268 L HA -0.310 4.029 4.340 -0.002 0.000 0.215 268 L C 1.527 178.336 176.870 -0.100 0.000 1.074 268 L CA 1.912 56.713 54.840 -0.066 0.000 0.760 268 L CB -0.257 41.748 42.059 -0.090 0.000 0.889 268 L HN 0.269 nan 8.230 nan 0.000 0.433 269 N N -1.083 117.515 118.700 -0.170 0.000 2.216 269 N HA -0.104 4.635 4.740 -0.002 0.000 0.183 269 N C 1.769 177.256 175.510 -0.038 0.000 1.017 269 N CA 0.984 53.901 53.050 -0.223 0.000 0.861 269 N CB 0.017 38.112 38.487 -0.653 0.000 0.986 269 N HN 0.273 nan 8.380 nan 0.000 0.428 270 L N 0.154 121.398 121.223 0.035 0.000 2.209 270 L HA 0.108 4.447 4.340 -0.002 0.000 0.207 270 L C 1.072 177.974 176.870 0.053 0.000 1.094 270 L CA 0.313 55.202 54.840 0.080 0.000 0.790 270 L CB -0.250 41.872 42.059 0.105 0.000 0.932 270 L HN 0.148 nan 8.230 nan 0.000 0.447 271 R N -0.803 119.713 120.500 0.027 0.000 3.772 271 R HA -0.288 4.051 4.340 -0.002 0.000 0.480 271 R C 1.453 177.771 176.300 0.030 0.000 0.241 271 R CA 1.166 57.278 56.100 0.020 0.000 1.508 271 R CB -1.914 28.393 30.300 0.011 0.000 0.956 271 R HN 0.369 nan 8.270 nan 0.000 0.583 272 G N 0.667 109.483 108.800 0.027 0.000 2.572 272 G HA2 -0.141 3.817 3.960 -0.002 0.000 0.216 272 G HA3 -0.141 3.817 3.960 -0.002 0.000 0.216 272 G C 0.915 175.835 174.900 0.032 0.000 1.133 272 G CA 0.537 45.651 45.100 0.024 0.000 0.791 272 G HN 0.439 nan 8.290 nan 0.000 0.538 273 E N 0.566 120.800 120.200 0.057 0.000 2.338 273 E HA -0.077 4.272 4.350 -0.002 0.000 0.197 273 E C 2.487 179.142 176.600 0.092 0.000 1.007 273 E CA 0.199 56.651 56.400 0.088 0.000 0.849 273 E CB -0.514 29.287 29.700 0.168 0.000 0.774 273 E HN 0.308 nan 8.360 nan 0.000 0.506 274 V N 2.233 122.192 119.914 0.075 0.000 2.546 274 V HA -0.236 3.883 4.120 -0.002 0.000 0.254 274 V C 1.174 177.290 176.094 0.038 0.000 1.076 274 V CA 1.951 64.291 62.300 0.067 0.000 1.087 274 V CB -0.252 31.604 31.823 0.054 0.000 0.674 274 V HN 0.114 nan 8.190 nan 0.000 0.470 275 D N -0.423 119.986 120.400 0.014 0.000 2.378 275 D HA -0.083 4.555 4.640 -0.002 0.000 0.222 275 D C 2.069 178.341 176.300 -0.046 0.000 0.980 275 D CA 0.723 54.716 54.000 -0.011 0.000 0.907 275 D CB -0.136 40.655 40.800 -0.016 0.000 0.899 275 D HN 0.517 nan 8.370 nan 0.000 0.527 276 R N 0.129 120.585 120.500 -0.075 0.000 2.317 276 R HA 0.124 4.463 4.340 -0.002 0.000 0.208 276 R C 0.232 176.454 176.300 -0.129 0.000 0.914 276 R CA -0.054 55.922 56.100 -0.208 0.000 1.060 276 R CB 0.883 30.878 30.300 -0.508 0.000 1.015 276 R HN -0.047 nan 8.270 nan 0.000 0.498 277 V N 1.811 121.724 119.914 -0.002 0.000 2.455 277 V HA 0.016 4.135 4.120 -0.002 0.000 0.273 277 V C 1.389 177.501 176.094 0.030 0.000 1.045 277 V CA 0.394 62.731 62.300 0.062 0.000 0.976 277 V CB 1.326 33.197 31.823 0.081 0.000 0.993 277 V HN 0.338 nan 8.190 nan 0.000 0.475 278 T N -0.125 114.451 114.554 0.037 0.000 2.990 278 T HA 0.201 4.550 4.350 -0.002 0.000 0.250 278 T C 0.584 175.301 174.700 0.029 0.000 1.041 278 T CA -0.021 62.093 62.100 0.022 0.000 1.010 278 T CB 0.360 69.234 68.868 0.010 0.000 1.003 278 T HN 0.487 nan 8.240 nan 0.000 0.499 279 S N 0.679 116.403 115.700 0.040 0.000 2.571 279 S HA 0.688 5.157 4.470 -0.002 0.000 0.284 279 S C -1.217 173.407 174.600 0.040 0.000 1.128 279 S CA -0.804 57.418 58.200 0.035 0.000 0.970 279 S CB 1.845 65.062 63.200 0.029 0.000 1.039 279 S HN 0.324 nan 8.310 nan 0.000 0.485 280 L N 3.320 124.569 121.223 0.044 0.000 2.341 280 L HA 0.632 4.971 4.340 -0.002 0.000 0.278 280 L C -0.963 175.940 176.870 0.056 0.000 1.005 280 L CA -0.536 54.333 54.840 0.049 0.000 0.818 280 L CB 1.376 43.480 42.059 0.074 0.000 1.259 280 L HN 0.609 nan 8.230 nan 0.000 0.418 281 I N 4.679 125.276 120.570 0.045 0.000 2.623 281 I HA 0.252 4.421 4.170 -0.002 0.000 0.275 281 I C -2.446 173.706 176.117 0.058 0.000 1.108 281 I CA -1.547 59.780 61.300 0.045 0.000 1.120 281 I CB 1.678 39.690 38.000 0.020 0.000 1.249 281 I HN 0.277 nan 8.210 nan 0.000 0.500 282 P HA 0.172 nan 4.420 nan 0.000 0.281 282 P C -0.294 177.065 177.300 0.098 0.000 1.286 282 P CA -0.080 63.121 63.100 0.168 0.000 0.772 282 P CB 1.013 32.874 31.700 0.268 0.000 0.862 283 V N 0.642 120.595 119.914 0.064 0.000 3.164 283 V HA 1.001 5.120 4.120 -0.002 0.000 0.313 283 V C 0.175 176.278 176.094 0.014 0.000 1.188 283 V CA -0.485 61.831 62.300 0.027 0.000 1.058 283 V CB 1.041 32.861 31.823 -0.005 0.000 1.110 283 V HN 0.870 nan 8.190 nan 0.000 0.453 284 G N -0.512 108.272 108.800 -0.027 0.000 2.758 284 G HA2 0.213 4.172 3.960 -0.002 0.000 0.686 284 G HA3 0.213 4.172 3.960 -0.002 0.000 0.686 284 G C 0.623 175.506 174.900 -0.028 0.000 1.389 284 G CA -0.072 45.000 45.100 -0.046 0.000 0.845 284 G HN 2.041 nan 8.290 nan 0.000 0.572 285 G N -0.148 108.624 108.800 -0.047 0.000 2.408 285 G HA2 0.247 4.206 3.960 -0.002 0.000 0.217 285 G HA3 0.247 4.206 3.960 -0.002 0.000 0.217 285 G C 1.949 176.845 174.900 -0.006 0.000 1.150 285 G CA 1.785 46.864 45.100 -0.034 0.000 0.776 285 G HN 1.934 nan 8.290 nan 0.000 0.542 286 G N 0.546 109.354 108.800 0.012 0.000 2.448 286 G HA2 -0.127 3.832 3.960 -0.002 0.000 0.219 286 G HA3 -0.127 3.832 3.960 -0.002 0.000 0.219 286 G C 1.983 176.905 174.900 0.037 0.000 1.127 286 G CA 1.265 46.385 45.100 0.033 0.000 0.766 286 G HN 0.408 nan 8.290 nan 0.000 0.552 287 S N 0.561 116.292 115.700 0.052 0.000 2.447 287 S HA -0.091 4.378 4.470 -0.002 0.000 0.233 287 S C 2.205 176.798 174.600 -0.012 0.000 1.006 287 S CA 0.592 58.822 58.200 0.049 0.000 0.957 287 S CB -0.226 63.034 63.200 0.101 0.000 0.773 287 S HN 0.379 nan 8.310 nan 0.000 0.507 288 N N 1.431 120.125 118.700 -0.009 0.000 2.289 288 N HA 0.024 4.763 4.740 -0.002 0.000 0.184 288 N C 1.265 176.754 175.510 -0.036 0.000 1.016 288 N CA 0.914 53.954 53.050 -0.017 0.000 0.872 288 N CB -0.181 38.301 38.487 -0.009 0.000 0.973 288 N HN 0.415 nan 8.380 nan 0.000 0.433 289 L N -0.469 120.725 121.223 -0.048 0.000 2.316 289 L HA 0.204 4.543 4.340 -0.002 0.000 0.207 289 L C 1.641 178.451 176.870 -0.099 0.000 1.070 289 L CA 0.445 55.248 54.840 -0.063 0.000 0.820 289 L CB 0.035 42.062 42.059 -0.054 0.000 0.992 289 L HN 0.099 nan 8.230 nan 0.000 0.466 290 I N -5.080 115.401 120.570 -0.148 0.000 4.240 290 I HA 0.378 4.547 4.170 -0.002 0.000 0.331 290 I C 1.950 177.754 176.117 -0.522 0.000 1.381 290 I CA 0.217 61.354 61.300 -0.272 0.000 1.136 290 I CB -0.156 37.702 38.000 -0.238 0.000 1.137 290 I HN -0.032 nan 8.210 nan 0.000 0.411 291 G N 1.998 110.569 108.800 -0.383 0.000 2.469 291 G HA2 -0.259 3.700 3.960 -0.002 0.000 0.219 291 G HA3 -0.259 3.700 3.960 -0.002 0.000 0.219 291 G C 1.084 175.758 174.900 -0.377 0.000 1.150 291 G CA 1.546 46.411 45.100 -0.392 0.000 0.763 291 G HN 0.375 nan 8.290 nan 0.000 0.561 292 D N 0.224 120.479 120.400 -0.241 0.000 2.178 292 D HA -0.049 4.590 4.640 -0.002 0.000 0.202 292 D C 2.584 178.789 176.300 -0.158 0.000 0.974 292 D CA 0.299 54.214 54.000 -0.141 0.000 0.841 292 D CB -0.184 40.564 40.800 -0.087 0.000 0.953 292 D HN 0.072 nan 8.370 nan 0.000 0.478 293 R N 0.261 120.597 120.500 -0.274 0.000 2.170 293 R HA -0.115 4.224 4.340 -0.002 0.000 0.242 293 R C 1.870 178.143 176.300 -0.045 0.000 1.145 293 R CA 0.494 56.478 56.100 -0.193 0.000 0.984 293 R CB -0.720 29.430 30.300 -0.251 0.000 0.869 293 R HN 0.292 nan 8.270 nan 0.000 0.455 294 F N 0.754 120.713 119.950 0.015 0.000 2.502 294 F HA -0.011 4.515 4.527 -0.002 0.000 0.298 294 F C 2.233 178.044 175.800 0.019 0.000 1.111 294 F CA 0.114 58.125 58.000 0.020 0.000 1.445 294 F CB -0.679 38.332 39.000 0.018 0.000 1.081 294 F HN 0.142 nan 8.300 nan 0.000 0.558 295 E N 1.198 121.493 120.200 0.159 0.000 2.209 295 E HA -0.245 4.104 4.350 -0.002 0.000 0.196 295 E C 2.031 178.683 176.600 0.087 0.000 0.993 295 E CA 1.316 57.777 56.400 0.102 0.000 0.819 295 E CB -0.178 29.556 29.700 0.056 0.000 0.745 295 E HN 0.635 nan 8.360 nan 0.000 0.477 296 E N 0.387 120.640 120.200 0.089 0.000 2.409 296 E HA -0.175 4.174 4.350 -0.002 0.000 0.198 296 E C 1.866 178.513 176.600 0.078 0.000 1.024 296 E CA 0.636 57.079 56.400 0.071 0.000 0.861 296 E CB -0.262 29.472 29.700 0.058 0.000 0.788 296 E HN 0.409 nan 8.360 nan 0.000 0.521 297 I N 1.543 122.174 120.570 0.102 0.000 2.226 297 I HA -0.164 4.005 4.170 -0.002 0.000 0.245 297 I C 1.254 177.408 176.117 0.062 0.000 1.100 297 I CA 1.301 62.650 61.300 0.081 0.000 1.374 297 I CB -0.005 38.044 38.000 0.083 0.000 1.057 297 I HN 0.192 nan 8.210 nan 0.000 0.413 298 A N 0.654 123.511 122.820 0.062 0.000 2.876 298 A HA 0.510 4.829 4.320 -0.002 0.000 0.309 298 A C -2.646 174.964 177.584 0.043 0.000 1.168 298 A CA -1.107 50.959 52.037 0.047 0.000 0.762 298 A CB -0.069 18.959 19.000 0.046 0.000 1.262 298 A HN -0.133 nan 8.150 nan 0.000 0.435 299 P HA 0.283 nan 4.420 nan 0.000 0.264 299 P C 1.249 178.564 177.300 0.025 0.000 1.183 299 P CA 2.250 65.369 63.100 0.031 0.000 0.763 299 P CB 0.788 32.502 31.700 0.024 0.000 0.807 300 G N 2.168 110.983 108.800 0.024 0.000 2.176 300 G HA2 -0.279 3.680 3.960 -0.002 0.000 0.253 300 G HA3 -0.279 3.680 3.960 -0.002 0.000 0.253 300 G C 0.783 175.695 174.900 0.021 0.000 0.979 300 G CA 0.590 45.701 45.100 0.019 0.000 0.641 300 G HN 0.669 nan 8.290 nan 0.000 0.530 301 T N -1.852 112.719 114.554 0.029 0.000 3.069 301 T HA 0.546 4.895 4.350 -0.002 0.000 0.252 301 T C 1.016 175.738 174.700 0.037 0.000 1.053 301 T CA 0.484 62.602 62.100 0.031 0.000 0.964 301 T CB 0.489 69.378 68.868 0.034 0.000 1.005 301 T HN 0.945 nan 8.240 nan 0.000 0.532 302 L N 3.269 124.517 121.223 0.041 0.000 2.513 302 L HA 0.351 4.690 4.340 -0.002 0.000 0.272 302 L C -0.337 176.555 176.870 0.036 0.000 1.187 302 L CA -0.061 54.807 54.840 0.048 0.000 0.895 302 L CB 0.415 42.501 42.059 0.045 0.000 1.147 302 L HN 0.079 nan 8.230 nan 0.000 0.483 303 V N 4.802 124.740 119.914 0.039 0.000 2.481 303 V HA 0.526 4.645 4.120 -0.002 0.000 0.286 303 V C 0.573 176.686 176.094 0.031 0.000 1.042 303 V CA -0.429 61.888 62.300 0.029 0.000 0.928 303 V CB 0.985 32.823 31.823 0.026 0.000 0.986 303 V HN 0.846 nan 8.190 nan 0.000 0.462 304 K N 5.218 125.632 120.400 0.022 0.000 2.284 304 K HA 0.683 5.002 4.320 -0.002 0.000 0.287 304 K C -0.806 175.811 176.600 0.028 0.000 1.081 304 K CA -0.105 56.195 56.287 0.023 0.000 0.910 304 K CB 0.317 32.826 32.500 0.015 0.000 1.088 304 K HN 0.662 nan 8.250 nan 0.000 0.478 305 I N 2.497 123.090 120.570 0.039 0.000 2.474 305 I HA 0.269 4.438 4.170 -0.002 0.000 0.294 305 I C 0.281 176.431 176.117 0.055 0.000 1.005 305 I CA -0.989 60.345 61.300 0.057 0.000 1.113 305 I CB 2.294 40.335 38.000 0.069 0.000 1.289 305 I HN 0.547 nan 8.210 nan 0.000 0.436 306 K N 6.412 126.852 120.400 0.068 0.000 2.436 306 K HA 0.106 4.425 4.320 -0.002 0.000 0.275 306 K C -1.716 174.921 176.600 0.062 0.000 0.999 306 K CA -1.196 55.127 56.287 0.060 0.000 0.980 306 K CB 0.428 32.968 32.500 0.067 0.000 0.919 306 K HN 0.257 nan 8.250 nan 0.000 0.484 307 P HA -0.241 nan 4.420 nan 0.000 0.216 307 P C 0.958 178.297 177.300 0.065 0.000 1.150 307 P CA 1.388 64.516 63.100 0.046 0.000 0.843 307 P CB 0.110 31.832 31.700 0.036 0.000 0.787 308 E N -0.787 119.459 120.200 0.077 0.000 2.511 308 E HA -0.127 4.222 4.350 -0.002 0.000 0.196 308 E C 0.428 177.126 176.600 0.164 0.000 1.066 308 E CA 0.916 57.382 56.400 0.111 0.000 0.871 308 E CB -0.639 29.107 29.700 0.076 0.000 0.863 308 E HN 0.220 nan 8.360 nan 0.000 0.520 309 D N 0.590 121.068 120.400 0.131 0.000 2.392 309 D HA 0.153 4.792 4.640 -0.002 0.000 0.206 309 D C 2.011 178.372 176.300 0.100 0.000 1.046 309 D CA -0.021 54.060 54.000 0.135 0.000 0.865 309 D CB 0.105 40.993 40.800 0.147 0.000 0.969 309 D HN 0.148 nan 8.370 nan 0.000 0.509 310 L N 0.462 121.726 121.223 0.068 0.000 2.043 310 L HA -0.208 4.131 4.340 -0.002 0.000 0.212 310 L C 2.139 178.977 176.870 -0.054 0.000 1.075 310 L CA 1.356 56.205 54.840 0.015 0.000 0.752 310 L CB -0.199 41.866 42.059 0.009 0.000 0.891 310 L HN 0.028 nan 8.230 nan 0.000 0.432 311 Q N -1.739 117.991 119.800 -0.116 0.000 2.408 311 Q HA 0.027 4.365 4.340 -0.002 0.000 0.205 311 Q C 1.377 177.102 176.000 -0.458 0.000 0.919 311 Q CA 0.555 56.166 55.803 -0.320 0.000 0.932 311 Q CB 0.458 28.920 28.738 -0.460 0.000 1.058 311 Q HN 0.446 nan 8.270 nan 0.000 0.517 312 F N -0.844 119.019 119.950 -0.147 0.000 2.704 312 F HA 0.281 4.807 4.527 -0.001 0.000 0.304 312 F C 1.885 177.500 175.800 -0.309 0.000 1.094 312 F CA 0.060 57.937 58.000 -0.206 0.000 1.275 312 F CB 0.127 39.008 39.000 -0.198 0.000 1.073 312 F HN -0.026 nan 8.300 nan 0.000 0.586 313 A N 0.531 123.273 122.820 -0.130 0.000 1.933 313 A HA -0.232 4.087 4.320 -0.002 0.000 0.218 313 A C 1.955 179.368 177.584 -0.284 0.000 1.175 313 A CA 2.228 54.127 52.037 -0.230 0.000 0.628 313 A CB -0.906 18.067 19.000 -0.045 0.000 0.814 313 A HN 0.439 nan 8.150 nan 0.000 0.444 314 N N -0.109 118.399 118.700 -0.321 0.000 2.084 314 N HA -0.057 4.682 4.740 -0.002 0.000 0.190 314 N C 1.971 176.933 175.510 -0.914 0.000 1.030 314 N CA 1.246 53.922 53.050 -0.623 0.000 0.849 314 N CB -0.267 37.898 38.487 -0.536 0.000 1.012 314 N HN 0.470 nan 8.380 nan 0.000 0.423 315 A N 0.897 123.434 122.820 -0.473 0.000 1.933 315 A HA -0.099 4.220 4.320 -0.002 0.000 0.218 315 A C 2.123 179.619 177.584 -0.147 0.000 1.175 315 A CA 1.048 52.965 52.037 -0.200 0.000 0.628 315 A CB -0.720 18.287 19.000 0.011 0.000 0.814 315 A HN 0.198 nan 8.150 nan 0.000 0.444 316 L N -0.828 120.254 121.223 -0.234 0.000 2.017 316 L HA -0.133 4.206 4.340 -0.002 0.000 0.208 316 L C 2.839 179.651 176.870 -0.096 0.000 1.073 316 L CA 1.252 55.944 54.840 -0.246 0.000 0.745 316 L CB -0.736 40.904 42.059 -0.698 0.000 0.894 316 L HN 0.484 nan 8.230 nan 0.000 0.432 317 G N -1.390 107.335 108.800 -0.124 0.000 2.422 317 G HA2 -0.252 3.707 3.960 -0.002 0.000 0.218 317 G HA3 -0.252 3.707 3.960 -0.002 0.000 0.218 317 G C 1.278 176.222 174.900 0.073 0.000 1.140 317 G CA 0.325 45.427 45.100 0.004 0.000 0.775 317 G HN 0.220 nan 8.290 nan 0.000 0.545 318 Y N 0.631 120.946 120.300 0.025 0.000 2.181 318 Y HA -0.018 4.531 4.550 -0.002 0.000 0.288 318 Y C 2.778 178.692 175.900 0.024 0.000 1.146 318 Y CA 0.720 58.836 58.100 0.026 0.000 1.164 318 Y CB -0.665 37.805 38.460 0.017 0.000 0.982 318 Y HN 0.093 nan 8.280 nan 0.000 0.515 319 R N 0.976 121.577 120.500 0.168 0.000 2.073 319 R HA -0.154 4.185 4.340 -0.002 0.000 0.234 319 R C 1.394 177.747 176.300 0.088 0.000 1.134 319 R CA 1.805 57.965 56.100 0.100 0.000 0.952 319 R CB -0.556 29.778 30.300 0.056 0.000 0.850 319 R HN 0.288 nan 8.270 nan 0.000 0.433 320 D N 0.383 120.838 120.400 0.092 0.000 2.123 320 D HA -0.133 4.506 4.640 -0.002 0.000 0.196 320 D C 1.742 178.090 176.300 0.081 0.000 0.992 320 D CA 1.746 55.798 54.000 0.087 0.000 0.833 320 D CB -0.304 40.560 40.800 0.106 0.000 0.954 320 D HN 0.348 nan 8.370 nan 0.000 0.455 321 A N 0.895 123.776 122.820 0.101 0.000 1.898 321 A HA -0.018 4.301 4.320 -0.002 0.000 0.216 321 A C 2.309 179.937 177.584 0.074 0.000 1.181 321 A CA 2.188 54.280 52.037 0.092 0.000 0.620 321 A CB -0.711 18.361 19.000 0.121 0.000 0.819 321 A HN 0.235 nan 8.150 nan 0.000 0.442 322 A N -0.346 122.521 122.820 0.078 0.000 1.902 322 A HA -0.180 4.139 4.320 -0.002 0.000 0.217 322 A C 1.931 179.542 177.584 0.045 0.000 1.181 322 A CA 1.773 53.844 52.037 0.056 0.000 0.623 322 A CB -0.547 18.486 19.000 0.055 0.000 0.818 322 A HN 0.613 nan 8.150 nan 0.000 0.443 323 E N -0.654 119.574 120.200 0.047 0.000 2.085 323 E HA -0.155 4.194 4.350 -0.002 0.000 0.194 323 E C 2.188 178.808 176.600 0.033 0.000 0.994 323 E CA 0.918 57.340 56.400 0.037 0.000 0.801 323 E CB -0.091 29.631 29.700 0.037 0.000 0.743 323 E HN 0.418 nan 8.360 nan 0.000 0.453 324 R N 0.530 121.052 120.500 0.037 0.000 2.280 324 R HA 0.050 4.388 4.340 -0.002 0.000 0.207 324 R C 0.642 176.959 176.300 0.029 0.000 1.043 324 R CA 0.144 56.263 56.100 0.032 0.000 1.006 324 R CB 0.193 30.514 30.300 0.034 0.000 0.885 324 R HN 0.038 nan 8.270 nan 0.000 0.467 325 S N 0.000 115.719 115.700 0.031 0.000 2.498 325 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 325 S CA 0.000 58.216 58.200 0.027 0.000 1.107 325 S CB 0.000 63.218 63.200 0.029 0.000 0.593 325 S HN 0.000 nan 8.310 nan 0.000 0.517