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 1gq8_1_A DATA FIRST_RESID 2 DATA SEQUENCE SSTVGPNVVV AADGSGDYKT VSEAVAAAPE DSKTRYVIRI KAGVYRENVD DATA SEQUENCE VPKKKKNIMF LGDGRTSTII TASKNVQDGS TTFNSATVAA VGAGFLARDI DATA SEQUENCE TFQNTAGAAK HQAVALRVGS DLSAFYRCDI LAYQDSLYVH SNRQFFINCF DATA SEQUENCE IAGTVDFIFG NAAVVLQDCD IHARRPGSGQ KNMVTAQGRT DPNQNTGIVI DATA SEQUENCE QKSRIGATSD LQPVQSSFPT YLGRPWKEYS RTVVMQSSIT NVINPAGWFP DATA SEQUENCE WDGNFALDTL YYGEYQNTGA GAATSGRVTW KGFKVITSST EAQGFTPGSF DATA SEQUENCE IAGGSWLKAT TFPFSLGL 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.601 174.600 0.001 0.000 1.055 2 S CA 0.000 58.201 58.200 0.002 0.000 1.107 2 S CB 0.000 63.203 63.200 0.006 0.000 0.593 3 S N 1.008 116.709 115.700 0.002 0.000 2.756 3 S HA 0.658 5.129 4.470 0.001 0.000 0.303 3 S C 0.611 175.215 174.600 0.006 0.000 1.135 3 S CA 0.182 58.382 58.200 -0.000 0.000 1.066 3 S CB 0.883 64.079 63.200 -0.007 0.000 1.008 3 S HN 1.252 nan 8.310 nan 0.000 0.482 4 T N 2.239 116.801 114.554 0.013 0.000 3.356 4 T HA 0.301 4.652 4.350 0.001 0.000 0.220 4 T C 0.527 175.237 174.700 0.017 0.000 0.963 4 T CA 0.303 62.416 62.100 0.022 0.000 1.540 4 T CB -0.722 68.170 68.868 0.039 0.000 1.320 4 T HN 0.396 nan 8.240 nan 0.000 0.448 5 V N 2.911 122.839 119.914 0.023 0.000 2.455 5 V HA 0.540 4.661 4.120 0.001 0.000 0.273 5 V C 1.389 177.478 176.094 -0.008 0.000 1.045 5 V CA -0.731 61.575 62.300 0.010 0.000 0.976 5 V CB 0.239 32.074 31.823 0.021 0.000 0.993 5 V HN 0.867 nan 8.190 nan 0.000 0.475 6 G N 7.886 116.674 108.800 -0.019 0.000 2.280 6 G HA2 0.039 3.999 3.960 0.001 0.000 0.273 6 G HA3 0.039 3.999 3.960 0.001 0.000 0.273 6 G C -2.013 172.851 174.900 -0.061 0.000 0.778 6 G CA -0.256 44.823 45.100 -0.035 0.000 1.067 6 G HN 0.600 nan 8.290 nan 0.000 0.325 7 P HA 0.243 nan 4.420 nan 0.000 0.297 7 P C -0.046 177.163 177.300 -0.152 0.000 1.331 7 P CA -0.820 62.220 63.100 -0.100 0.000 0.803 7 P CB 1.907 33.570 31.700 -0.061 0.000 0.929 8 N N 1.436 119.964 118.700 -0.287 0.000 2.395 8 N HA 0.096 4.836 4.740 0.001 0.000 0.175 8 N C 0.413 175.783 175.510 -0.233 0.000 1.029 8 N CA 0.524 53.354 53.050 -0.367 0.000 0.897 8 N CB 0.267 38.210 38.487 -0.907 0.000 0.991 8 N HN 0.247 nan 8.380 nan 0.000 0.441 9 V N -0.682 119.126 119.914 -0.177 0.000 3.225 9 V HA 0.449 4.569 4.120 0.001 0.000 0.293 9 V C -1.793 174.293 176.094 -0.013 0.000 1.405 9 V CA -0.820 61.461 62.300 -0.032 0.000 1.038 9 V CB 2.045 33.940 31.823 0.120 0.000 1.123 9 V HN -0.306 nan 8.190 nan 0.000 0.447 10 V N 4.650 124.566 119.914 0.003 0.000 2.487 10 V HA 0.615 4.736 4.120 0.001 0.000 0.298 10 V C -0.418 175.699 176.094 0.038 0.000 1.028 10 V CA -0.573 61.729 62.300 0.003 0.000 0.860 10 V CB 1.786 33.599 31.823 -0.016 0.000 0.991 10 V HN 0.670 nan 8.190 nan 0.000 0.427 11 V N 3.783 123.719 119.914 0.037 0.000 2.435 11 V HA 0.889 5.010 4.120 0.001 0.000 0.290 11 V C 0.186 176.342 176.094 0.104 0.000 1.030 11 V CA -0.263 62.077 62.300 0.068 0.000 0.881 11 V CB 1.630 33.431 31.823 -0.038 0.000 0.983 11 V HN 1.045 nan 8.190 nan 0.000 0.445 12 A N 3.442 126.362 122.820 0.167 0.000 2.429 12 A HA 0.750 5.071 4.320 0.001 0.000 0.289 12 A C 0.607 178.300 177.584 0.182 0.000 1.043 12 A CA 0.140 52.289 52.037 0.186 0.000 0.722 12 A CB 1.623 20.677 19.000 0.090 0.000 1.243 12 A HN 1.180 nan 8.150 nan 0.000 0.415 13 A N 1.810 124.721 122.820 0.153 0.000 2.019 13 A HA -0.069 4.252 4.320 0.001 0.000 0.219 13 A C 1.371 178.936 177.584 -0.031 0.000 1.164 13 A CA 2.132 54.139 52.037 -0.050 0.000 0.644 13 A CB -0.408 18.337 19.000 -0.426 0.000 0.805 13 A HN 0.945 nan 8.150 nan 0.000 0.449 14 D N -2.068 118.327 120.400 -0.008 0.000 2.349 14 D HA 0.255 4.895 4.640 0.001 0.000 0.224 14 D C 1.157 177.461 176.300 0.007 0.000 1.029 14 D CA 0.879 54.874 54.000 -0.009 0.000 0.879 14 D CB -0.656 40.139 40.800 -0.008 0.000 0.906 14 D HN 0.751 nan 8.370 nan 0.000 0.528 15 G N 0.167 108.981 108.800 0.023 0.000 2.159 15 G HA2 -0.344 3.616 3.960 0.001 0.000 0.256 15 G HA3 -0.344 3.616 3.960 0.001 0.000 0.256 15 G C 1.025 175.931 174.900 0.011 0.000 0.977 15 G CA 0.743 45.856 45.100 0.022 0.000 0.652 15 G HN 0.729 nan 8.290 nan 0.000 0.531 16 S N -0.473 115.234 115.700 0.012 0.000 2.593 16 S HA 0.548 5.019 4.470 0.001 0.000 0.217 16 S C 1.377 175.974 174.600 -0.006 0.000 0.966 16 S CA 0.988 59.189 58.200 0.002 0.000 0.914 16 S CB 0.594 63.796 63.200 0.004 0.000 0.776 16 S HN 1.512 nan 8.310 nan 0.000 0.523 17 G N 0.845 109.644 108.800 -0.003 0.000 2.857 17 G HA2 0.408 4.369 3.960 0.001 0.000 0.217 17 G HA3 0.408 4.369 3.960 0.001 0.000 0.217 17 G C -0.181 174.671 174.900 -0.080 0.000 1.357 17 G CA -0.217 44.869 45.100 -0.024 0.000 1.033 17 G HN 0.171 nan 8.290 nan 0.000 0.571 18 D N -1.245 119.070 120.400 -0.141 0.000 2.183 18 D HA 0.105 4.745 4.640 0.001 0.000 0.205 18 D C -0.267 175.688 176.300 -0.576 0.000 0.962 18 D CA 1.346 55.118 54.000 -0.380 0.000 0.849 18 D CB 0.224 40.754 40.800 -0.450 0.000 0.978 18 D HN 0.220 nan 8.370 nan 0.000 0.488 19 Y N -0.596 119.727 120.300 0.038 0.000 2.562 19 Y HA 0.306 4.857 4.550 0.001 0.000 0.345 19 Y C 1.067 177.006 175.900 0.064 0.000 1.045 19 Y CA -0.959 57.168 58.100 0.046 0.000 1.028 19 Y CB 1.640 40.127 38.460 0.044 0.000 1.297 19 Y HN -0.441 nan 8.280 nan 0.000 0.463 20 K N 0.013 120.561 120.400 0.246 0.000 2.314 20 K HA 0.081 4.401 4.320 0.001 0.000 0.198 20 K C 0.253 177.005 176.600 0.254 0.000 1.045 20 K CA 0.964 57.371 56.287 0.201 0.000 0.988 20 K CB 0.306 32.889 32.500 0.139 0.000 0.783 20 K HN 0.766 nan 8.250 nan 0.000 0.484 21 T N -3.187 111.489 114.554 0.203 0.000 2.932 21 T HA 0.255 4.605 4.350 0.001 0.000 0.289 21 T C 1.195 175.916 174.700 0.035 0.000 1.039 21 T CA -0.963 61.238 62.100 0.168 0.000 1.024 21 T CB 1.982 70.922 68.868 0.121 0.000 1.090 21 T HN -0.246 nan 8.240 nan 0.000 0.496 22 V N 1.683 121.555 119.914 -0.071 0.000 2.427 22 V HA -0.114 4.006 4.120 0.001 0.000 0.248 22 V C 2.885 178.937 176.094 -0.070 0.000 1.051 22 V CA 2.046 64.238 62.300 -0.180 0.000 1.048 22 V CB -1.059 30.586 31.823 -0.296 0.000 0.666 22 V HN 1.009 nan 8.190 nan 0.000 0.456 23 S N -0.260 115.432 115.700 -0.013 0.000 2.383 23 S HA -0.236 4.234 4.470 0.001 0.000 0.229 23 S C 1.922 176.489 174.600 -0.055 0.000 1.030 23 S CA 1.603 59.803 58.200 0.000 0.000 1.002 23 S CB -0.259 62.951 63.200 0.017 0.000 0.829 23 S HN 0.703 nan 8.310 nan 0.000 0.467 24 E N 1.185 121.321 120.200 -0.106 0.000 2.077 24 E HA -0.096 4.255 4.350 0.001 0.000 0.193 24 E C 2.350 178.742 176.600 -0.347 0.000 0.989 24 E CA 1.017 57.249 56.400 -0.280 0.000 0.800 24 E CB -0.240 29.222 29.700 -0.395 0.000 0.746 24 E HN 0.524 nan 8.360 nan 0.000 0.452 25 A N 0.791 123.513 122.820 -0.164 0.000 1.930 25 A HA -0.130 4.190 4.320 0.001 0.000 0.217 25 A C 2.456 180.071 177.584 0.051 0.000 1.175 25 A CA 1.053 53.097 52.037 0.010 0.000 0.627 25 A CB -0.494 18.571 19.000 0.108 0.000 0.815 25 A HN 0.118 nan 8.150 nan 0.000 0.443 26 V N -0.219 119.716 119.914 0.035 0.000 2.427 26 V HA -0.200 3.921 4.120 0.001 0.000 0.248 26 V C 2.984 179.046 176.094 -0.054 0.000 1.051 26 V CA 1.732 64.062 62.300 0.049 0.000 1.048 26 V CB -1.118 30.777 31.823 0.120 0.000 0.666 26 V HN 0.594 nan 8.190 nan 0.000 0.456 27 A N -0.008 122.766 122.820 -0.076 0.000 2.015 27 A HA -0.014 4.306 4.320 0.001 0.000 0.219 27 A C 2.328 179.845 177.584 -0.112 0.000 1.163 27 A CA 1.748 53.729 52.037 -0.094 0.000 0.646 27 A CB -0.514 18.424 19.000 -0.103 0.000 0.806 27 A HN 0.557 nan 8.150 nan 0.000 0.448 28 A N -0.380 122.367 122.820 -0.122 0.000 2.067 28 A HA 0.511 4.832 4.320 0.001 0.000 0.217 28 A C 1.449 178.947 177.584 -0.145 0.000 1.156 28 A CA 0.784 52.782 52.037 -0.065 0.000 0.683 28 A CB -0.749 18.283 19.000 0.053 0.000 0.808 28 A HN 0.982 nan 8.150 nan 0.000 0.455 29 A N 1.652 124.236 122.820 -0.394 0.000 2.488 29 A HA 0.506 4.827 4.320 0.001 0.000 0.249 29 A C -2.084 175.289 177.584 -0.352 0.000 1.083 29 A CA -1.144 50.417 52.037 -0.793 0.000 0.768 29 A CB -0.206 18.128 19.000 -1.109 0.000 1.017 29 A HN 0.336 nan 8.150 nan 0.000 0.496 30 P HA 0.195 nan 4.420 nan 0.000 0.274 30 P C -0.456 176.788 177.300 -0.094 0.000 1.231 30 P CA -0.150 62.887 63.100 -0.105 0.000 0.790 30 P CB 0.775 32.453 31.700 -0.037 0.000 0.951 31 E N 0.180 120.344 120.200 -0.059 0.000 2.314 31 E HA 0.084 4.434 4.350 0.001 0.000 0.262 31 E C -0.087 176.496 176.600 -0.029 0.000 1.093 31 E CA -0.568 55.805 56.400 -0.045 0.000 0.908 31 E CB 0.103 29.781 29.700 -0.037 0.000 1.091 31 E HN 0.414 nan 8.360 nan 0.000 0.425 32 D N 0.598 120.983 120.400 -0.025 0.000 2.708 32 D HA -0.171 4.469 4.640 0.001 0.000 0.236 32 D C -0.623 175.671 176.300 -0.011 0.000 1.146 32 D CA 0.864 54.853 54.000 -0.019 0.000 0.662 32 D CB -1.319 39.471 40.800 -0.017 0.000 1.059 32 D HN 0.212 nan 8.370 nan 0.000 0.428 33 S N -0.230 115.466 115.700 -0.007 0.000 2.537 33 S HA 0.243 4.714 4.470 0.001 0.000 0.275 33 S C 1.405 176.009 174.600 0.007 0.000 1.272 33 S CA -0.415 57.790 58.200 0.008 0.000 1.050 33 S CB 1.342 64.557 63.200 0.026 0.000 0.961 33 S HN 0.327 nan 8.310 nan 0.000 0.496 34 K N 2.010 122.415 120.400 0.008 0.000 2.361 34 K HA 0.077 4.397 4.320 0.001 0.000 0.196 34 K C 0.559 177.163 176.600 0.006 0.000 1.039 34 K CA 0.342 56.629 56.287 0.001 0.000 1.001 34 K CB -0.265 32.234 32.500 -0.001 0.000 0.795 34 K HN 0.603 nan 8.250 nan 0.000 0.495 35 T N -1.142 113.424 114.554 0.020 0.000 2.950 35 T HA 0.345 4.696 4.350 0.001 0.000 0.288 35 T C -0.497 174.230 174.700 0.044 0.000 1.035 35 T CA -1.126 60.989 62.100 0.024 0.000 1.028 35 T CB 2.147 71.032 68.868 0.028 0.000 1.109 35 T HN 0.152 nan 8.240 nan 0.000 0.514 36 R N 0.424 120.944 120.500 0.033 0.000 2.490 36 R HA 0.322 4.662 4.340 0.001 0.000 0.280 36 R C -1.410 174.954 176.300 0.107 0.000 1.077 36 R CA -0.594 55.536 56.100 0.050 0.000 1.065 36 R CB 0.279 30.578 30.300 -0.002 0.000 1.003 36 R HN 0.776 nan 8.270 nan 0.000 0.470 37 Y N 4.450 124.756 120.300 0.010 0.000 2.356 37 Y HA 0.334 4.884 4.550 0.001 0.000 0.334 37 Y C -1.179 174.748 175.900 0.045 0.000 0.958 37 Y CA -0.684 57.435 58.100 0.033 0.000 1.196 37 Y CB 1.137 39.626 38.460 0.049 0.000 1.137 37 Y HN 0.246 nan 8.280 nan 0.000 0.485 38 V N 8.186 127.996 119.914 -0.172 0.000 2.394 38 V HA 0.353 4.473 4.120 0.001 0.000 0.282 38 V C -0.064 175.952 176.094 -0.130 0.000 1.031 38 V CA -0.671 61.581 62.300 -0.081 0.000 0.881 38 V CB 1.299 33.080 31.823 -0.070 0.000 0.982 38 V HN 0.645 nan 8.190 nan 0.000 0.451 39 I N 5.357 125.951 120.570 0.040 0.000 2.354 39 I HA 0.462 4.633 4.170 0.001 0.000 0.286 39 I C 0.345 176.454 176.117 -0.013 0.000 1.007 39 I CA -0.378 60.937 61.300 0.026 0.000 1.167 39 I CB 1.099 39.147 38.000 0.080 0.000 1.320 39 I HN 0.555 nan 8.210 nan 0.000 0.458 40 R N 7.515 127.997 120.500 -0.030 0.000 2.265 40 R HA 0.569 4.910 4.340 0.001 0.000 0.314 40 R C -1.100 175.169 176.300 -0.051 0.000 1.053 40 R CA -0.348 55.736 56.100 -0.026 0.000 0.931 40 R CB 0.755 31.046 30.300 -0.016 0.000 1.024 40 R HN 0.615 nan 8.270 nan 0.000 0.457 41 I N 5.463 125.992 120.570 -0.068 0.000 2.382 41 I HA 0.256 4.427 4.170 0.001 0.000 0.285 41 I C -0.032 176.081 176.117 -0.007 0.000 1.007 41 I CA -0.745 60.491 61.300 -0.106 0.000 1.142 41 I CB 1.767 39.613 38.000 -0.257 0.000 1.289 41 I HN 0.480 nan 8.210 nan 0.000 0.453 42 K N 3.915 124.352 120.400 0.062 0.000 2.180 42 K HA 0.547 4.867 4.320 0.001 0.000 0.251 42 K C 0.371 177.068 176.600 0.161 0.000 1.014 42 K CA -0.632 55.712 56.287 0.095 0.000 0.913 42 K CB 0.677 33.228 32.500 0.084 0.000 1.008 42 K HN 0.671 nan 8.250 nan 0.000 0.490 43 A N 0.861 123.741 122.820 0.100 0.000 2.565 43 A HA 0.402 4.722 4.320 0.001 0.000 0.237 43 A C 0.601 178.228 177.584 0.072 0.000 1.053 43 A CA 1.036 53.125 52.037 0.086 0.000 0.755 43 A CB -0.542 18.481 19.000 0.037 0.000 0.980 43 A HN 0.804 nan 8.150 nan 0.000 0.506 44 G N -0.486 108.343 108.800 0.049 0.000 2.356 44 G HA2 0.458 4.418 3.960 0.001 0.000 0.300 44 G HA3 0.458 4.418 3.960 0.001 0.000 0.300 44 G C -1.419 173.384 174.900 -0.162 0.000 1.331 44 G CA -0.219 44.806 45.100 -0.126 0.000 0.905 44 G HN 1.345 nan 8.290 nan 0.000 0.587 45 V N 0.621 120.352 119.914 -0.305 0.000 2.417 45 V HA 0.580 4.700 4.120 0.001 0.000 0.291 45 V C -1.130 174.765 176.094 -0.331 0.000 1.024 45 V CA -0.608 61.591 62.300 -0.168 0.000 0.861 45 V CB 1.105 32.882 31.823 -0.077 0.000 0.985 45 V HN 0.587 nan 8.190 nan 0.000 0.436 46 Y N 3.822 124.143 120.300 0.035 0.000 2.402 46 Y HA 0.501 5.051 4.550 0.001 0.000 0.332 46 Y C 0.779 176.711 175.900 0.054 0.000 0.960 46 Y CA -0.767 57.358 58.100 0.042 0.000 1.228 46 Y CB 1.012 39.498 38.460 0.043 0.000 1.120 46 Y HN 0.448 nan 8.280 nan 0.000 0.491 47 R N 4.395 124.974 120.500 0.132 0.000 2.419 47 R HA 0.223 4.563 4.340 0.001 0.000 0.305 47 R C -0.526 175.842 176.300 0.114 0.000 1.242 47 R CA -0.138 56.025 56.100 0.105 0.000 1.105 47 R CB -0.006 30.329 30.300 0.059 0.000 1.116 47 R HN 0.802 nan 8.270 nan 0.000 0.523 48 E N 0.878 121.156 120.200 0.130 0.000 2.396 48 E HA 0.206 4.556 4.350 0.001 0.000 0.280 48 E C -1.510 175.156 176.600 0.110 0.000 1.065 48 E CA -1.081 55.386 56.400 0.111 0.000 0.831 48 E CB 0.915 30.687 29.700 0.119 0.000 1.272 48 E HN 0.133 nan 8.360 nan 0.000 0.443 49 N N 0.183 118.934 118.700 0.085 0.000 2.438 49 N HA 0.483 5.223 4.740 0.001 0.000 0.282 49 N C -1.301 174.252 175.510 0.071 0.000 1.037 49 N CA -0.448 52.646 53.050 0.074 0.000 0.942 49 N CB 2.040 40.558 38.487 0.052 0.000 1.136 49 N HN 0.306 nan 8.380 nan 0.000 0.481 50 V N 1.009 120.969 119.914 0.077 0.000 2.555 50 V HA 0.437 4.558 4.120 0.001 0.000 0.302 50 V C -0.665 175.443 176.094 0.024 0.000 1.038 50 V CA -0.697 61.654 62.300 0.084 0.000 0.887 50 V CB 1.881 33.812 31.823 0.181 0.000 0.991 50 V HN 0.657 nan 8.190 nan 0.000 0.434 51 D N 2.398 122.806 120.400 0.012 0.000 2.649 51 D HA 0.599 5.239 4.640 0.001 0.000 0.249 51 D C -1.169 175.106 176.300 -0.043 0.000 1.112 51 D CA -0.288 53.684 54.000 -0.046 0.000 0.850 51 D CB 2.204 42.983 40.800 -0.036 0.000 1.399 51 D HN 0.282 nan 8.370 nan 0.000 0.503 52 V N 6.229 126.072 119.914 -0.118 0.000 2.266 52 V HA 0.402 4.523 4.120 0.001 0.000 0.271 52 V C -1.913 174.112 176.094 -0.116 0.000 1.032 52 V CA -1.292 60.944 62.300 -0.106 0.000 0.806 52 V CB 0.754 32.447 31.823 -0.216 0.000 1.052 52 V HN 0.546 nan 8.190 nan 0.000 0.449 53 P HA 0.101 nan 4.420 nan 0.000 0.273 53 P C 0.846 178.114 177.300 -0.054 0.000 1.250 53 P CA -0.392 62.673 63.100 -0.059 0.000 0.793 53 P CB 1.036 32.713 31.700 -0.038 0.000 1.011 54 K N 0.995 121.368 120.400 -0.045 0.000 2.160 54 K HA -0.171 4.149 4.320 0.001 0.000 0.206 54 K C 1.403 177.982 176.600 -0.035 0.000 1.047 54 K CA 1.620 57.883 56.287 -0.040 0.000 0.930 54 K CB -0.456 32.025 32.500 -0.032 0.000 0.720 54 K HN 0.279 nan 8.250 nan 0.000 0.450 55 K N 0.418 120.799 120.400 -0.032 0.000 2.418 55 K HA 0.073 4.394 4.320 0.001 0.000 0.195 55 K C -0.048 176.533 176.600 -0.033 0.000 1.035 55 K CA 0.260 56.528 56.287 -0.031 0.000 1.003 55 K CB 0.351 32.833 32.500 -0.029 0.000 0.793 55 K HN -0.010 nan 8.250 nan 0.000 0.494 56 K N 2.466 122.847 120.400 -0.033 0.000 2.231 56 K HA 0.179 4.499 4.320 0.001 0.000 0.255 56 K C -0.527 176.070 176.600 -0.005 0.000 1.108 56 K CA 0.097 56.366 56.287 -0.030 0.000 0.997 56 K CB 0.638 33.121 32.500 -0.029 0.000 1.549 56 K HN 0.053 nan 8.250 nan 0.000 0.419 57 K N 1.142 121.538 120.400 -0.007 0.000 2.098 57 K HA 0.273 4.594 4.320 0.001 0.000 0.258 57 K C 0.181 176.794 176.600 0.023 0.000 0.973 57 K CA -0.804 55.485 56.287 0.005 0.000 0.898 57 K CB 0.731 33.222 32.500 -0.015 0.000 1.057 57 K HN 0.356 nan 8.250 nan 0.000 0.447 58 N N 0.908 119.622 118.700 0.023 0.000 2.740 58 N HA -0.173 4.568 4.740 0.001 0.000 0.248 58 N C -0.916 174.625 175.510 0.051 0.000 1.062 58 N CA 0.767 53.827 53.050 0.016 0.000 0.704 58 N CB -0.966 37.526 38.487 0.009 0.000 0.968 58 N HN 0.417 nan 8.380 nan 0.000 0.547 59 I N 0.612 121.232 120.570 0.083 0.000 2.428 59 I HA 0.368 4.538 4.170 0.001 0.000 0.296 59 I C 0.849 176.921 176.117 -0.075 0.000 0.985 59 I CA -0.250 61.136 61.300 0.143 0.000 1.260 59 I CB 1.449 39.614 38.000 0.276 0.000 1.389 59 I HN 0.147 nan 8.210 nan 0.000 0.484 60 M N 5.820 125.432 119.600 0.019 0.000 2.326 60 M HA 0.490 4.970 4.480 0.001 0.000 0.306 60 M C -1.892 174.536 176.300 0.214 0.000 1.054 60 M CA -0.448 54.791 55.300 -0.102 0.000 0.922 60 M CB 1.884 34.449 32.600 -0.057 0.000 1.632 60 M HN 0.199 nan 8.290 nan 0.000 0.436 61 F N 5.163 125.028 119.950 -0.142 0.000 2.405 61 F HA 0.506 5.034 4.527 0.001 0.000 0.355 61 F C -0.625 175.193 175.800 0.030 0.000 1.121 61 F CA -0.997 57.019 58.000 0.026 0.000 1.112 61 F CB 1.371 40.470 39.000 0.165 0.000 1.126 61 F HN 0.456 nan 8.300 nan 0.000 0.481 62 L N 4.214 125.539 121.223 0.171 0.000 2.366 62 L HA 0.675 5.015 4.340 0.001 0.000 0.266 62 L C 0.081 176.981 176.870 0.050 0.000 1.010 62 L CA -0.097 54.809 54.840 0.109 0.000 0.879 62 L CB 0.743 42.852 42.059 0.084 0.000 1.228 62 L HN 0.573 nan 8.230 nan 0.000 0.439 63 G N 1.700 110.526 108.800 0.043 0.000 2.580 63 G HA2 0.210 4.171 3.960 0.001 0.000 0.278 63 G HA3 0.210 4.171 3.960 0.001 0.000 0.278 63 G C 0.030 174.935 174.900 0.009 0.000 1.212 63 G CA -0.368 44.736 45.100 0.006 0.000 0.939 63 G HN 0.582 nan 8.290 nan 0.000 0.513 64 D N -0.631 119.775 120.400 0.010 0.000 2.339 64 D HA 0.306 4.946 4.640 0.001 0.000 0.217 64 D C 0.977 177.277 176.300 -0.001 0.000 1.050 64 D CA 1.061 55.068 54.000 0.010 0.000 0.856 64 D CB 0.604 41.416 40.800 0.020 0.000 0.922 64 D HN 0.733 nan 8.370 nan 0.000 0.518 65 G N 0.726 109.518 108.800 -0.013 0.000 2.226 65 G HA2 -0.036 3.924 3.960 0.001 0.000 0.257 65 G HA3 -0.036 3.924 3.960 0.001 0.000 0.257 65 G C 0.646 175.524 174.900 -0.036 0.000 1.732 65 G CA -0.666 44.417 45.100 -0.028 0.000 0.914 65 G HN 0.033 nan 8.290 nan 0.000 0.742 66 R N 0.185 120.651 120.500 -0.055 0.000 2.127 66 R HA -0.092 4.248 4.340 0.001 0.000 0.238 66 R C 1.607 177.889 176.300 -0.029 0.000 1.134 66 R CA 2.131 58.199 56.100 -0.054 0.000 0.975 66 R CB -0.548 29.717 30.300 -0.059 0.000 0.865 66 R HN 0.362 nan 8.270 nan 0.000 0.447 67 T N 0.485 115.024 114.554 -0.025 0.000 3.043 67 T HA -0.016 4.335 4.350 0.001 0.000 0.263 67 T C 1.676 176.374 174.700 -0.003 0.000 1.094 67 T CA 1.300 63.392 62.100 -0.014 0.000 1.127 67 T CB 0.102 68.957 68.868 -0.022 0.000 0.905 67 T HN 0.571 nan 8.240 nan 0.000 0.490 68 S N -0.025 115.675 115.700 -0.000 0.000 2.540 68 S HA 0.156 4.626 4.470 0.001 0.000 0.222 68 S C 0.549 175.172 174.600 0.038 0.000 1.008 68 S CA -0.497 57.710 58.200 0.013 0.000 0.939 68 S CB 0.279 63.485 63.200 0.009 0.000 0.865 68 S HN 0.189 nan 8.310 nan 0.000 0.499 69 T N 4.296 118.874 114.554 0.040 0.000 2.842 69 T HA 0.594 4.944 4.350 0.001 0.000 0.308 69 T C -0.855 173.889 174.700 0.073 0.000 1.041 69 T CA -0.470 61.683 62.100 0.089 0.000 0.964 69 T CB 0.798 69.696 68.868 0.050 0.000 0.972 69 T HN 0.182 nan 8.240 nan 0.000 0.460 70 I N 4.130 124.789 120.570 0.148 0.000 2.436 70 I HA 0.496 4.666 4.170 0.001 0.000 0.289 70 I C -0.188 176.065 176.117 0.225 0.000 1.010 70 I CA -1.143 60.233 61.300 0.127 0.000 1.098 70 I CB 1.730 39.785 38.000 0.090 0.000 1.266 70 I HN 0.589 nan 8.210 nan 0.000 0.434 71 I N 4.559 125.243 120.570 0.190 0.000 2.339 71 I HA 0.395 4.565 4.170 0.001 0.000 0.290 71 I C 0.205 176.455 176.117 0.223 0.000 0.994 71 I CA -0.167 61.285 61.300 0.253 0.000 1.191 71 I CB 1.990 40.180 38.000 0.317 0.000 1.343 71 I HN 0.558 nan 8.210 nan 0.000 0.458 72 T N 4.698 119.364 114.554 0.187 0.000 2.903 72 T HA 0.903 5.253 4.350 0.001 0.000 0.299 72 T C -1.066 173.706 174.700 0.120 0.000 1.093 72 T CA -0.322 61.864 62.100 0.143 0.000 1.002 72 T CB 1.829 70.762 68.868 0.109 0.000 1.127 72 T HN 0.808 nan 8.240 nan 0.000 0.488 73 A N 1.325 124.207 122.820 0.103 0.000 2.511 73 A HA 0.751 5.071 4.320 0.001 0.000 0.293 73 A C -0.367 177.260 177.584 0.071 0.000 1.098 73 A CA -0.036 52.051 52.037 0.083 0.000 0.643 73 A CB 0.723 19.774 19.000 0.084 0.000 1.302 73 A HN 1.420 nan 8.150 nan 0.000 0.446 74 S N -0.450 115.285 115.700 0.059 0.000 2.949 74 S HA 0.295 4.765 4.470 0.001 0.000 0.246 74 S C -0.404 174.223 174.600 0.046 0.000 0.899 74 S CA -0.381 57.849 58.200 0.050 0.000 1.091 74 S CB -0.409 62.812 63.200 0.036 0.000 1.199 74 S HN 0.626 nan 8.310 nan 0.000 0.507 75 K N 2.339 122.771 120.400 0.054 0.000 2.382 75 K HA 0.382 4.703 4.320 0.001 0.000 0.275 75 K C -0.072 176.563 176.600 0.059 0.000 1.009 75 K CA 0.073 56.393 56.287 0.055 0.000 0.970 75 K CB 0.295 32.832 32.500 0.061 0.000 0.934 75 K HN 0.780 nan 8.250 nan 0.000 0.479 76 N N -1.632 117.102 118.700 0.057 0.000 2.825 76 N HA 0.115 4.856 4.740 0.001 0.000 0.253 76 N C 0.007 175.560 175.510 0.071 0.000 1.426 76 N CA -0.906 52.181 53.050 0.061 0.000 0.851 76 N CB 0.875 39.385 38.487 0.039 0.000 1.470 76 N HN 0.055 nan 8.380 nan 0.000 0.517 77 V N -0.205 119.760 119.914 0.086 0.000 2.453 77 V HA -0.141 3.979 4.120 0.001 0.000 0.247 77 V C 2.352 178.504 176.094 0.097 0.000 1.048 77 V CA 1.858 64.213 62.300 0.093 0.000 1.049 77 V CB -0.791 31.087 31.823 0.092 0.000 0.672 77 V HN 0.831 nan 8.190 nan 0.000 0.457 78 Q N 0.587 120.457 119.800 0.117 0.000 2.181 78 Q HA -0.216 4.124 4.340 0.001 0.000 0.205 78 Q C 1.503 177.540 176.000 0.061 0.000 0.980 78 Q CA 1.943 57.815 55.803 0.114 0.000 0.862 78 Q CB -0.290 28.482 28.738 0.056 0.000 0.905 78 Q HN 0.591 nan 8.270 nan 0.000 0.429 79 D N -2.093 118.335 120.400 0.045 0.000 2.339 79 D HA 0.208 4.848 4.640 0.001 0.000 0.217 79 D C 0.724 177.048 176.300 0.040 0.000 1.050 79 D CA 0.904 54.925 54.000 0.034 0.000 0.856 79 D CB 0.820 41.635 40.800 0.025 0.000 0.922 79 D HN 0.423 nan 8.370 nan 0.000 0.518 80 G N 0.125 108.955 108.800 0.050 0.000 2.318 80 G HA2 -0.184 3.776 3.960 0.001 0.000 0.172 80 G HA3 -0.184 3.776 3.960 0.001 0.000 0.172 80 G C 0.448 175.384 174.900 0.060 0.000 1.002 80 G CA 0.179 45.309 45.100 0.050 0.000 0.697 80 G HN 0.337 nan 8.290 nan 0.000 0.483 81 S N 0.478 116.219 115.700 0.069 0.000 2.693 81 S HA 0.732 5.203 4.470 0.001 0.000 0.276 81 S C 0.913 175.575 174.600 0.103 0.000 1.192 81 S CA 0.931 59.182 58.200 0.084 0.000 0.994 81 S CB 1.002 64.254 63.200 0.086 0.000 1.012 81 S HN 1.261 nan 8.310 nan 0.000 0.550 82 T N 0.241 114.874 114.554 0.131 0.000 2.902 82 T HA 0.341 4.692 4.350 0.001 0.000 0.280 82 T C 1.340 176.163 174.700 0.206 0.000 0.992 82 T CA -0.399 61.798 62.100 0.162 0.000 1.015 82 T CB 0.562 69.540 68.868 0.183 0.000 1.044 82 T HN 0.548 nan 8.240 nan 0.000 0.520 83 T N 0.695 115.390 114.554 0.235 0.000 2.684 83 T HA -0.080 4.270 4.350 0.001 0.000 0.267 83 T C 1.303 176.239 174.700 0.394 0.000 1.036 83 T CA 1.605 63.867 62.100 0.269 0.000 1.148 83 T CB -0.657 68.364 68.868 0.255 0.000 0.863 83 T HN 0.600 nan 8.240 nan 0.000 0.436 84 F N 2.218 122.357 119.950 0.315 0.000 2.126 84 F HA -0.099 4.429 4.527 0.001 0.000 0.299 84 F C 1.872 177.761 175.800 0.148 0.000 1.096 84 F CA 1.378 59.551 58.000 0.288 0.000 1.255 84 F CB -0.430 38.694 39.000 0.206 0.000 0.997 84 F HN 0.169 nan 8.300 nan 0.000 0.479 85 N N -0.830 118.078 118.700 0.346 0.000 2.461 85 N HA -0.071 4.669 4.740 0.001 0.000 0.188 85 N C 1.485 177.059 175.510 0.107 0.000 1.134 85 N CA 0.600 53.767 53.050 0.195 0.000 0.878 85 N CB -0.035 38.575 38.487 0.205 0.000 0.972 85 N HN 0.276 nan 8.380 nan 0.000 0.456 86 S N -0.004 115.768 115.700 0.119 0.000 2.562 86 S HA 0.186 4.657 4.470 0.001 0.000 0.221 86 S C 0.891 175.533 174.600 0.070 0.000 0.975 86 S CA -0.551 57.707 58.200 0.096 0.000 0.918 86 S CB 0.066 63.335 63.200 0.114 0.000 0.772 86 S HN 0.204 nan 8.310 nan 0.000 0.531 87 A N 1.625 124.466 122.820 0.035 0.000 2.520 87 A HA 0.388 4.708 4.320 0.001 0.000 0.245 87 A C 1.351 178.938 177.584 0.005 0.000 1.072 87 A CA 0.186 52.225 52.037 0.004 0.000 0.761 87 A CB -0.169 18.778 19.000 -0.089 0.000 1.004 87 A HN 0.363 nan 8.150 nan 0.000 0.499 88 T N 1.350 115.924 114.554 0.034 0.000 2.777 88 T HA 0.021 4.371 4.350 0.001 0.000 0.266 88 T C 0.570 175.295 174.700 0.042 0.000 1.040 88 T CA 1.626 63.765 62.100 0.064 0.000 1.141 88 T CB -0.093 68.845 68.868 0.117 0.000 0.868 88 T HN 0.415 nan 8.240 nan 0.000 0.444 89 V N 0.831 120.727 119.914 -0.030 0.000 2.638 89 V HA 0.745 4.865 4.120 0.001 0.000 0.306 89 V C -0.803 175.148 176.094 -0.237 0.000 1.052 89 V CA -1.241 60.993 62.300 -0.111 0.000 0.885 89 V CB 1.616 33.322 31.823 -0.196 0.000 0.999 89 V HN 0.310 nan 8.190 nan 0.000 0.424 90 A N 3.784 126.454 122.820 -0.249 0.000 2.310 90 A HA 0.884 5.205 4.320 0.001 0.000 0.304 90 A C -0.080 177.264 177.584 -0.399 0.000 1.231 90 A CA -0.308 51.534 52.037 -0.325 0.000 0.799 90 A CB 1.186 20.007 19.000 -0.298 0.000 1.162 90 A HN 1.314 nan 8.150 nan 0.000 0.486 91 A N 2.757 125.278 122.820 -0.498 0.000 2.273 91 A HA 0.587 4.908 4.320 0.001 0.000 0.320 91 A C 0.371 177.724 177.584 -0.385 0.000 1.358 91 A CA -0.347 51.294 52.037 -0.660 0.000 0.910 91 A CB 0.374 18.707 19.000 -1.112 0.000 1.159 91 A HN 1.003 nan 8.150 nan 0.000 0.526 92 V N 2.726 122.467 119.914 -0.288 0.000 3.013 92 V HA 0.153 4.274 4.120 0.001 0.000 0.238 92 V C 1.675 177.704 176.094 -0.110 0.000 1.161 92 V CA 0.823 63.020 62.300 -0.172 0.000 1.170 92 V CB -0.696 31.044 31.823 -0.139 0.000 0.917 92 V HN 0.904 nan 8.190 nan 0.000 0.478 93 G N 1.236 109.977 108.800 -0.099 0.000 2.265 93 G HA2 0.364 4.324 3.960 0.001 0.000 0.240 93 G HA3 0.364 4.324 3.960 0.001 0.000 0.240 93 G C 0.370 175.256 174.900 -0.022 0.000 1.270 93 G CA 0.457 45.529 45.100 -0.047 0.000 0.901 93 G HN 0.619 nan 8.290 nan 0.000 0.507 94 A N 1.639 124.438 122.820 -0.034 0.000 2.561 94 A HA 0.524 4.844 4.320 0.001 0.000 0.234 94 A C 1.682 179.245 177.584 -0.035 0.000 1.055 94 A CA 1.121 53.128 52.037 -0.050 0.000 0.756 94 A CB -0.184 18.771 19.000 -0.074 0.000 0.986 94 A HN 2.677 nan 8.150 nan 0.000 0.505 95 G N 0.466 109.227 108.800 -0.065 0.000 2.160 95 G HA2 -0.206 3.754 3.960 0.001 0.000 0.244 95 G HA3 -0.206 3.754 3.960 0.001 0.000 0.244 95 G C -0.061 174.826 174.900 -0.022 0.000 1.022 95 G CA 0.279 45.338 45.100 -0.068 0.000 0.741 95 G HN 1.396 nan 8.290 nan 0.000 0.508 96 F N 0.499 120.361 119.950 -0.147 0.000 2.484 96 F HA 0.672 5.199 4.527 0.001 0.000 0.360 96 F C 0.520 176.154 175.800 -0.277 0.000 1.101 96 F CA -0.379 57.507 58.000 -0.190 0.000 1.251 96 F CB 0.430 39.309 39.000 -0.201 0.000 1.132 96 F HN 0.111 nan 8.300 nan 0.000 0.570 97 L N 5.209 125.816 121.223 -1.027 0.000 2.371 97 L HA 0.875 5.215 4.340 0.001 0.000 0.262 97 L C -0.966 175.417 176.870 -0.813 0.000 1.006 97 L CA -1.173 53.236 54.840 -0.718 0.000 0.818 97 L CB 1.945 43.793 42.059 -0.352 0.000 1.354 97 L HN 0.737 nan 8.230 nan 0.000 0.415 98 A N 2.378 125.010 122.820 -0.313 0.000 2.566 98 A HA 0.865 5.185 4.320 0.001 0.000 0.297 98 A C -1.309 176.360 177.584 0.141 0.000 1.059 98 A CA -0.657 51.388 52.037 0.013 0.000 0.691 98 A CB 2.061 21.228 19.000 0.277 0.000 1.282 98 A HN 0.829 nan 8.150 nan 0.000 0.401 99 R N 1.121 121.706 120.500 0.141 0.000 2.707 99 R HA 0.666 5.007 4.340 0.001 0.000 0.272 99 R C -1.458 174.839 176.300 -0.004 0.000 1.011 99 R CA -0.562 55.539 56.100 0.002 0.000 0.893 99 R CB 1.182 31.463 30.300 -0.033 0.000 1.233 99 R HN 0.432 nan 8.270 nan 0.000 0.464 100 D N 0.963 121.307 120.400 -0.094 0.000 2.705 100 D HA -0.192 4.448 4.640 0.001 0.000 0.240 100 D C -0.537 175.723 176.300 -0.067 0.000 1.137 100 D CA 1.663 55.610 54.000 -0.088 0.000 0.677 100 D CB -0.657 40.108 40.800 -0.059 0.000 1.049 100 D HN 0.582 nan 8.370 nan 0.000 0.427 101 I N -1.365 119.141 120.570 -0.106 0.000 3.066 101 I HA 0.271 4.441 4.170 0.001 0.000 0.307 101 I C -0.973 174.957 176.117 -0.312 0.000 1.366 101 I CA -0.385 60.806 61.300 -0.181 0.000 0.972 101 I CB 2.349 40.235 38.000 -0.190 0.000 1.307 101 I HN -0.154 nan 8.210 nan 0.000 0.470 102 T N 4.694 119.063 114.554 -0.308 0.000 2.829 102 T HA 0.617 4.968 4.350 0.001 0.000 0.280 102 T C -1.230 173.286 174.700 -0.308 0.000 0.999 102 T CA -0.106 61.842 62.100 -0.253 0.000 0.983 102 T CB 0.777 69.613 68.868 -0.054 0.000 0.968 102 T HN 0.215 nan 8.240 nan 0.000 0.446 103 F N 2.681 122.706 119.950 0.125 0.000 2.449 103 F HA 0.579 5.107 4.527 0.001 0.000 0.342 103 F C 0.367 176.212 175.800 0.076 0.000 1.127 103 F CA -0.886 57.187 58.000 0.121 0.000 0.975 103 F CB 1.667 40.745 39.000 0.130 0.000 1.146 103 F HN 0.360 nan 8.300 nan 0.000 0.444 104 Q N 2.794 122.739 119.800 0.241 0.000 2.456 104 Q HA 0.413 4.753 4.340 0.001 0.000 0.284 104 Q C -2.007 174.070 176.000 0.129 0.000 1.061 104 Q CA -0.852 55.038 55.803 0.145 0.000 0.799 104 Q CB 2.961 31.759 28.738 0.100 0.000 1.445 104 Q HN 0.636 nan 8.270 nan 0.000 0.411 105 N N 0.916 119.678 118.700 0.102 0.000 2.410 105 N HA 0.197 4.938 4.740 0.001 0.000 0.287 105 N C -0.559 175.010 175.510 0.099 0.000 1.044 105 N CA -0.023 53.086 53.050 0.097 0.000 0.881 105 N CB 1.936 40.480 38.487 0.095 0.000 1.405 105 N HN 0.737 nan 8.380 nan 0.000 0.490 106 T N 0.318 114.921 114.554 0.083 0.000 3.206 106 T HA 0.261 4.612 4.350 0.001 0.000 0.253 106 T C 1.534 176.257 174.700 0.039 0.000 1.042 106 T CA 0.222 62.367 62.100 0.075 0.000 0.931 106 T CB 0.174 69.076 68.868 0.057 0.000 1.029 106 T HN 0.392 nan 8.240 nan 0.000 0.564 107 A N 1.721 124.561 122.820 0.033 0.000 1.883 107 A HA 0.469 4.790 4.320 0.001 0.000 0.217 107 A C 1.652 179.183 177.584 -0.089 0.000 1.186 107 A CA 1.044 53.073 52.037 -0.013 0.000 0.624 107 A CB -1.223 17.778 19.000 0.001 0.000 0.822 107 A HN 1.706 nan 8.150 nan 0.000 0.444 108 G N -4.050 104.669 108.800 -0.135 0.000 2.619 108 G HA2 0.337 4.297 3.960 0.001 0.000 0.686 108 G HA3 0.337 4.297 3.960 0.001 0.000 0.686 108 G C 0.652 175.269 174.900 -0.470 0.000 1.256 108 G CA 0.236 45.081 45.100 -0.426 0.000 0.826 108 G HN 1.390 nan 8.290 nan 0.000 0.619 109 A N 0.091 122.465 122.820 -0.743 0.000 1.940 109 A HA 0.292 4.612 4.320 0.001 0.000 0.219 109 A C 2.850 180.261 177.584 -0.289 0.000 1.176 109 A CA 3.193 54.979 52.037 -0.418 0.000 0.631 109 A CB -0.751 18.017 19.000 -0.386 0.000 0.814 109 A HN 2.504 nan 8.150 nan 0.000 0.446 110 A N -1.221 121.417 122.820 -0.303 0.000 2.216 110 A HA 0.006 4.326 4.320 0.001 0.000 0.214 110 A C 1.668 179.000 177.584 -0.420 0.000 1.160 110 A CA 1.116 52.965 52.037 -0.313 0.000 0.725 110 A CB -0.141 18.725 19.000 -0.223 0.000 0.784 110 A HN 0.292 nan 8.150 nan 0.000 0.472 111 K N -0.413 119.790 120.400 -0.328 0.000 2.387 111 K HA 0.140 4.461 4.320 0.001 0.000 0.198 111 K C -0.093 176.408 176.600 -0.164 0.000 1.022 111 K CA -0.078 56.062 56.287 -0.245 0.000 1.128 111 K CB -0.170 32.262 32.500 -0.113 0.000 0.853 111 K HN 0.612 nan 8.250 nan 0.000 0.523 112 H N 0.191 119.235 119.070 -0.043 0.000 1.452 112 H HA -0.216 4.340 4.556 0.001 0.000 0.090 112 H C -0.106 175.201 175.328 -0.035 0.000 2.770 112 H CA 0.841 56.865 56.048 -0.040 0.000 1.901 112 H CB -1.223 28.518 29.762 -0.035 0.000 2.257 112 H HN 0.078 nan 8.280 nan 0.000 0.961 113 Q N 1.323 121.193 119.800 0.116 0.000 2.262 113 Q HA 0.486 4.826 4.340 0.001 0.000 0.298 113 Q C -0.230 175.804 176.000 0.057 0.000 1.083 113 Q CA 1.145 56.962 55.803 0.023 0.000 0.962 113 Q CB 0.477 29.203 28.738 -0.021 0.000 1.104 113 Q HN 0.619 nan 8.270 nan 0.000 0.376 114 A N 2.763 125.618 122.820 0.058 0.000 2.684 114 A HA 0.439 4.759 4.320 0.001 0.000 0.289 114 A C -0.912 176.732 177.584 0.100 0.000 1.139 114 A CA -0.730 51.355 52.037 0.079 0.000 0.793 114 A CB 0.710 19.750 19.000 0.067 0.000 1.334 114 A HN 0.440 nan 8.150 nan 0.000 0.408 115 V N 1.949 121.939 119.914 0.126 0.000 2.614 115 V HA 0.399 4.520 4.120 0.001 0.000 0.291 115 V C 1.453 177.611 176.094 0.108 0.000 1.049 115 V CA 0.783 63.174 62.300 0.151 0.000 1.038 115 V CB 1.147 33.096 31.823 0.209 0.000 0.980 115 V HN 1.066 nan 8.190 nan 0.000 0.481 116 A N 4.591 127.473 122.820 0.104 0.000 1.901 116 A HA 0.402 4.722 4.320 0.001 0.000 0.210 116 A C 0.454 178.066 177.584 0.046 0.000 1.208 116 A CA 0.710 52.804 52.037 0.096 0.000 0.644 116 A CB 0.089 19.154 19.000 0.109 0.000 0.863 116 A HN 0.644 nan 8.150 nan 0.000 0.454 117 L N -0.631 120.593 121.223 0.002 0.000 2.438 117 L HA 0.611 4.951 4.340 0.001 0.000 0.270 117 L C -0.629 176.176 176.870 -0.109 0.000 0.972 117 L CA -0.553 54.203 54.840 -0.140 0.000 0.831 117 L CB 1.937 43.858 42.059 -0.229 0.000 1.273 117 L HN 0.316 nan 8.230 nan 0.000 0.405 118 R N 4.307 124.693 120.500 -0.190 0.000 2.437 118 R HA 0.852 5.192 4.340 0.001 0.000 0.310 118 R C -1.959 174.173 176.300 -0.280 0.000 0.955 118 R CA -0.585 55.375 56.100 -0.233 0.000 0.851 118 R CB 1.784 31.859 30.300 -0.376 0.000 1.161 118 R HN 0.531 nan 8.270 nan 0.000 0.446 119 V N 3.600 123.394 119.914 -0.200 0.000 2.487 119 V HA 0.564 4.684 4.120 0.001 0.000 0.298 119 V C 0.521 176.569 176.094 -0.077 0.000 1.028 119 V CA -0.433 61.802 62.300 -0.108 0.000 0.860 119 V CB 1.779 33.644 31.823 0.070 0.000 0.991 119 V HN 1.038 nan 8.190 nan 0.000 0.427 120 G N 1.910 110.653 108.800 -0.095 0.000 4.110 120 G HA2 0.182 4.143 3.960 0.001 0.000 0.292 120 G HA3 0.182 4.143 3.960 0.001 0.000 0.292 120 G C 0.242 175.131 174.900 -0.018 0.000 1.020 120 G CA 0.213 45.298 45.100 -0.025 0.000 0.808 120 G HN 0.618 nan 8.290 nan 0.000 0.474 121 S N 0.615 116.307 115.700 -0.013 0.000 2.475 121 S HA 0.380 4.850 4.470 0.001 0.000 0.281 121 S C -0.726 173.857 174.600 -0.028 0.000 1.198 121 S CA -0.505 57.684 58.200 -0.018 0.000 1.063 121 S CB 1.265 64.471 63.200 0.009 0.000 0.972 121 S HN 0.208 nan 8.310 nan 0.000 0.486 122 D N 3.710 124.057 120.400 -0.087 0.000 2.351 122 D HA 0.263 4.904 4.640 0.001 0.000 0.251 122 D C 0.535 176.645 176.300 -0.317 0.000 1.137 122 D CA 0.182 54.079 54.000 -0.172 0.000 0.879 122 D CB 0.072 40.769 40.800 -0.171 0.000 1.181 122 D HN 0.733 nan 8.370 nan 0.000 0.448 123 L N 1.924 122.812 121.223 -0.558 0.000 3.512 123 L HA -0.228 4.112 4.340 0.001 0.000 0.446 123 L C -0.295 176.233 176.870 -0.570 0.000 1.290 123 L CA 0.121 54.248 54.840 -1.188 0.000 0.871 123 L CB -2.462 38.908 42.059 -1.148 0.000 1.767 123 L HN 0.415 nan 8.230 nan 0.000 0.855 124 S N -1.139 114.472 115.700 -0.149 0.000 2.593 124 S HA 0.940 5.410 4.470 0.001 0.000 0.297 124 S C -0.015 174.727 174.600 0.237 0.000 1.112 124 S CA -0.074 58.162 58.200 0.061 0.000 1.043 124 S CB 2.914 66.195 63.200 0.136 0.000 1.054 124 S HN 0.700 nan 8.310 nan 0.000 0.516 125 A N 1.217 124.004 122.820 -0.055 0.000 2.539 125 A HA 0.829 5.150 4.320 0.001 0.000 0.296 125 A C -1.704 175.632 177.584 -0.414 0.000 1.073 125 A CA -0.813 51.262 52.037 0.065 0.000 0.700 125 A CB 0.932 20.185 19.000 0.422 0.000 1.296 125 A HN 0.707 nan 8.150 nan 0.000 0.405 126 F N 0.671 120.619 119.950 -0.003 0.000 2.557 126 F HA 0.573 5.100 4.527 0.001 0.000 0.316 126 F C -0.862 174.889 175.800 -0.082 0.000 1.141 126 F CA -0.520 57.450 58.000 -0.049 0.000 0.922 126 F CB 1.993 40.881 39.000 -0.186 0.000 1.194 126 F HN 0.578 nan 8.300 nan 0.000 0.443 127 Y N 3.194 123.285 120.300 -0.348 0.000 2.361 127 Y HA 0.555 5.105 4.550 0.001 0.000 0.337 127 Y C 0.344 176.104 175.900 -0.234 0.000 0.965 127 Y CA -1.861 55.964 58.100 -0.458 0.000 1.091 127 Y CB 1.253 39.013 38.460 -1.167 0.000 1.182 127 Y HN 0.689 nan 8.280 nan 0.000 0.450 128 R N 2.665 122.925 120.500 -0.401 0.000 3.333 128 R HA -0.197 4.143 4.340 0.001 0.000 0.256 128 R C -1.110 175.100 176.300 -0.150 0.000 1.010 128 R CA 0.952 56.826 56.100 -0.376 0.000 0.680 128 R CB -2.163 27.738 30.300 -0.664 0.000 1.102 128 R HN 0.514 nan 8.270 nan 0.000 0.440 129 C N -0.047 119.255 119.300 0.003 0.000 2.529 129 C HA 0.474 4.934 4.460 0.001 0.000 0.329 129 C C 0.176 175.226 174.990 0.100 0.000 1.194 129 C CA -0.813 58.241 59.018 0.059 0.000 1.779 129 C CB 1.809 29.686 27.740 0.228 0.000 2.322 129 C HN 0.303 nan 8.230 nan 0.000 0.500 130 D N 1.206 121.643 120.400 0.062 0.000 2.278 130 D HA 0.654 5.295 4.640 0.001 0.000 0.245 130 D C -0.916 175.431 176.300 0.078 0.000 1.052 130 D CA -0.083 53.975 54.000 0.097 0.000 0.834 130 D CB 1.357 42.233 40.800 0.125 0.000 1.194 130 D HN 0.213 nan 8.370 nan 0.000 0.481 131 I N 2.663 123.245 120.570 0.020 0.000 2.411 131 I HA 0.301 4.472 4.170 0.001 0.000 0.284 131 I C -0.842 175.218 176.117 -0.096 0.000 1.012 131 I CA -0.328 61.008 61.300 0.059 0.000 1.119 131 I CB 1.132 39.179 38.000 0.080 0.000 1.261 131 I HN 0.124 nan 8.210 nan 0.000 0.448 132 L N 6.039 127.231 121.223 -0.052 0.000 2.362 132 L HA 1.033 5.373 4.340 0.001 0.000 0.275 132 L C 0.079 176.895 176.870 -0.089 0.000 0.998 132 L CA -0.412 54.346 54.840 -0.137 0.000 0.820 132 L CB 1.667 43.667 42.059 -0.098 0.000 1.270 132 L HN 0.740 nan 8.230 nan 0.000 0.415 133 A N 1.670 124.377 122.820 -0.188 0.000 2.799 133 A HA 0.662 4.982 4.320 0.001 0.000 0.308 133 A C -1.534 175.857 177.584 -0.321 0.000 1.108 133 A CA -0.301 51.675 52.037 -0.102 0.000 0.600 133 A CB 0.309 19.318 19.000 0.015 0.000 1.452 133 A HN 0.509 nan 8.150 nan 0.000 0.617 134 Y N -0.350 119.889 120.300 -0.102 0.000 2.954 134 Y HA 0.448 4.998 4.550 0.001 0.000 0.144 134 Y C 1.071 176.919 175.900 -0.087 0.000 0.882 134 Y CA 0.821 58.845 58.100 -0.127 0.000 1.796 134 Y CB -0.227 38.169 38.460 -0.106 0.000 1.228 134 Y HN 0.665 nan 8.280 nan 0.000 0.369 135 Q N 1.415 121.290 119.800 0.125 0.000 2.296 135 Q HA 0.122 4.463 4.340 0.001 0.000 0.262 135 Q C -1.199 174.792 176.000 -0.016 0.000 0.981 135 Q CA 0.137 55.959 55.803 0.032 0.000 0.905 135 Q CB 0.294 29.040 28.738 0.014 0.000 1.186 135 Q HN 0.486 nan 8.270 nan 0.000 0.399 136 D N 2.393 122.745 120.400 -0.079 0.000 2.775 136 D HA -0.165 4.476 4.640 0.001 0.000 0.235 136 D C 0.283 176.711 176.300 0.214 0.000 1.120 136 D CA 1.224 55.156 54.000 -0.113 0.000 0.708 136 D CB -1.276 39.303 40.800 -0.369 0.000 1.084 136 D HN 0.557 nan 8.370 nan 0.000 0.434 137 S N -0.870 114.948 115.700 0.197 0.000 2.359 137 S HA -0.151 4.320 4.470 0.001 0.000 0.223 137 S C 0.937 175.647 174.600 0.183 0.000 1.039 137 S CA 0.712 59.004 58.200 0.154 0.000 1.042 137 S CB 0.197 63.441 63.200 0.073 0.000 0.915 137 S HN 0.430 nan 8.310 nan 0.000 0.439 138 L N 1.219 122.572 121.223 0.216 0.000 2.316 138 L HA 0.437 4.777 4.340 0.001 0.000 0.280 138 L C -1.401 175.500 176.870 0.053 0.000 1.006 138 L CA -0.757 54.141 54.840 0.096 0.000 0.836 138 L CB 0.825 42.864 42.059 -0.033 0.000 1.221 138 L HN 0.142 nan 8.230 nan 0.000 0.418 139 Y N 6.007 126.182 120.300 -0.209 0.000 2.676 139 Y HA 0.345 4.896 4.550 0.001 0.000 0.338 139 Y C 0.067 175.767 175.900 -0.333 0.000 1.057 139 Y CA -1.446 56.286 58.100 -0.614 0.000 1.314 139 Y CB 0.648 38.844 38.460 -0.440 0.000 1.164 139 Y HN 0.417 nan 8.280 nan 0.000 0.509 140 V N 4.457 124.365 119.914 -0.010 0.000 2.153 140 V HA 0.093 4.214 4.120 0.001 0.000 0.250 140 V C 1.596 177.747 176.094 0.095 0.000 1.334 140 V CA -0.136 62.199 62.300 0.058 0.000 1.249 140 V CB -0.358 31.510 31.823 0.075 0.000 1.371 140 V HN 0.818 nan 8.190 nan 0.000 0.498 141 H N 3.886 122.875 119.070 -0.134 0.000 2.267 141 H HA -0.047 4.510 4.556 0.001 0.000 0.297 141 H C 0.918 176.226 175.328 -0.034 0.000 1.080 141 H CA 2.014 57.937 56.048 -0.208 0.000 1.278 141 H CB 0.606 30.021 29.762 -0.577 0.000 1.365 141 H HN 0.803 nan 8.280 nan 0.000 0.489 142 S N -0.520 115.227 115.700 0.079 0.000 2.588 142 S HA 0.368 4.838 4.470 0.001 0.000 0.269 142 S C -0.833 173.803 174.600 0.059 0.000 1.157 142 S CA -0.675 57.547 58.200 0.037 0.000 0.824 142 S CB 2.702 65.944 63.200 0.069 0.000 1.126 142 S HN 0.676 nan 8.310 nan 0.000 0.464 143 N N 0.253 118.965 118.700 0.021 0.000 6.874 143 N HA -0.153 4.587 4.740 0.001 0.000 0.421 143 N C -1.084 174.439 175.510 0.022 0.000 0.945 143 N CA 0.306 53.353 53.050 -0.004 0.000 1.414 143 N CB -0.432 38.042 38.487 -0.022 0.000 0.811 143 N HN 0.887 nan 8.380 nan 0.000 0.316 144 R N 1.195 121.682 120.500 -0.022 0.000 2.267 144 R HA 0.307 4.647 4.340 0.001 0.000 0.319 144 R C -0.159 176.226 176.300 0.142 0.000 1.067 144 R CA 0.027 56.150 56.100 0.039 0.000 0.936 144 R CB 0.587 30.857 30.300 -0.051 0.000 1.006 144 R HN 0.370 nan 8.270 nan 0.000 0.452 145 Q N 2.037 122.045 119.800 0.346 0.000 2.423 145 Q HA 0.484 4.824 4.340 0.001 0.000 0.278 145 Q C -1.499 174.922 176.000 0.700 0.000 1.097 145 Q CA -0.893 55.212 55.803 0.503 0.000 0.809 145 Q CB 2.742 31.787 28.738 0.511 0.000 1.391 145 Q HN 0.423 nan 8.270 nan 0.000 0.428 146 F N 1.515 121.746 119.950 0.469 0.000 2.573 146 F HA 0.582 5.110 4.527 0.001 0.000 0.316 146 F C -2.049 173.926 175.800 0.293 0.000 1.148 146 F CA -0.970 57.273 58.000 0.406 0.000 0.940 146 F CB 1.095 40.245 39.000 0.250 0.000 1.214 146 F HN 0.446 nan 8.300 nan 0.000 0.448 147 F N 7.450 127.263 119.950 -0.229 0.000 2.467 147 F HA 0.623 5.150 4.527 0.001 0.000 0.336 147 F C -0.606 174.908 175.800 -0.476 0.000 1.123 147 F CA -0.971 56.934 58.000 -0.159 0.000 0.964 147 F CB 1.874 40.868 39.000 -0.010 0.000 1.136 147 F HN 0.382 nan 8.300 nan 0.000 0.447 148 I N 4.019 124.499 120.570 -0.150 0.000 2.499 148 I HA 0.386 4.557 4.170 0.001 0.000 0.288 148 I C -0.118 176.106 176.117 0.178 0.000 1.048 148 I CA -0.116 61.145 61.300 -0.064 0.000 1.062 148 I CB 1.025 38.995 38.000 -0.049 0.000 1.238 148 I HN 0.747 nan 8.210 nan 0.000 0.426 149 N N 4.244 123.032 118.700 0.148 0.000 2.735 149 N HA -0.176 4.565 4.740 0.001 0.000 0.248 149 N C -0.722 174.834 175.510 0.077 0.000 1.083 149 N CA 0.467 53.590 53.050 0.123 0.000 0.703 149 N CB -1.280 37.303 38.487 0.160 0.000 1.005 149 N HN 0.438 nan 8.380 nan 0.000 0.550 150 C N 0.302 119.676 119.300 0.123 0.000 2.401 150 C HA 0.698 5.159 4.460 0.001 0.000 0.356 150 C C 0.273 175.369 174.990 0.176 0.000 1.192 150 C CA -0.739 58.369 59.018 0.151 0.000 2.028 150 C CB 1.001 28.885 27.740 0.240 0.000 2.344 150 C HN 0.369 nan 8.230 nan 0.000 0.525 151 F N 2.503 122.444 119.950 -0.015 0.000 2.449 151 F HA 0.784 5.311 4.527 0.001 0.000 0.342 151 F C -0.943 174.831 175.800 -0.044 0.000 1.127 151 F CA -1.311 56.645 58.000 -0.073 0.000 0.975 151 F CB 0.407 39.337 39.000 -0.116 0.000 1.146 151 F HN 0.378 nan 8.300 nan 0.000 0.444 152 I N 5.764 126.048 120.570 -0.476 0.000 2.436 152 I HA 0.735 4.905 4.170 0.001 0.000 0.289 152 I C -0.545 175.213 176.117 -0.598 0.000 1.010 152 I CA -0.534 60.505 61.300 -0.435 0.000 1.098 152 I CB 1.774 39.711 38.000 -0.104 0.000 1.266 152 I HN 0.738 nan 8.210 nan 0.000 0.434 153 A N 3.855 126.264 122.820 -0.686 0.000 2.414 153 A HA 1.025 5.345 4.320 0.001 0.000 0.306 153 A C -0.225 176.804 177.584 -0.926 0.000 1.054 153 A CA -0.164 51.411 52.037 -0.769 0.000 0.724 153 A CB 1.635 20.212 19.000 -0.705 0.000 1.267 153 A HN 0.950 nan 8.150 nan 0.000 0.418 154 G N -0.875 107.029 108.800 -1.492 0.000 2.427 154 G HA2 0.596 4.557 3.960 0.001 0.000 0.306 154 G HA3 0.596 4.557 3.960 0.001 0.000 0.306 154 G C 0.031 174.287 174.900 -1.073 0.000 1.280 154 G CA 0.900 45.219 45.100 -1.302 0.000 0.837 154 G HN 1.507 nan 8.290 nan 0.000 0.482 155 T N -3.577 110.735 114.554 -0.403 0.000 3.426 155 T HA 0.395 4.746 4.350 0.001 0.000 0.195 155 T C 0.333 175.137 174.700 0.173 0.000 0.963 155 T CA 0.609 62.665 62.100 -0.074 0.000 1.154 155 T CB -0.137 68.721 68.868 -0.017 0.000 1.377 155 T HN 0.853 nan 8.240 nan 0.000 0.342 156 V N 3.672 123.651 119.914 0.109 0.000 2.408 156 V HA 0.310 4.431 4.120 0.001 0.000 0.267 156 V C -0.551 175.567 176.094 0.039 0.000 1.047 156 V CA -0.236 62.107 62.300 0.072 0.000 0.937 156 V CB 0.254 32.083 31.823 0.010 0.000 0.999 156 V HN 0.743 nan 8.190 nan 0.000 0.472 157 D N 3.650 124.068 120.400 0.030 0.000 2.689 157 D HA -0.271 4.370 4.640 0.001 0.000 0.237 157 D C 0.649 176.940 176.300 -0.016 0.000 1.148 157 D CA 1.231 55.190 54.000 -0.068 0.000 0.656 157 D CB -0.919 39.725 40.800 -0.261 0.000 1.050 157 D HN 0.780 nan 8.370 nan 0.000 0.426 158 F N -1.333 118.595 119.950 -0.038 0.000 2.771 158 F HA 0.228 4.755 4.527 0.001 0.000 0.299 158 F C 0.674 176.529 175.800 0.092 0.000 1.177 158 F CA -0.151 57.850 58.000 0.002 0.000 1.450 158 F CB 0.144 39.109 39.000 -0.058 0.000 1.114 158 F HN 0.031 nan 8.300 nan 0.000 0.587 159 I N 2.549 123.107 120.570 -0.021 0.000 2.517 159 I HA 0.323 4.494 4.170 0.001 0.000 0.280 159 I C -1.086 175.135 176.117 0.173 0.000 1.061 159 I CA -0.761 60.546 61.300 0.010 0.000 1.091 159 I CB 1.230 39.116 38.000 -0.190 0.000 1.205 159 I HN 0.134 nan 8.210 nan 0.000 0.459 160 F N 3.873 123.816 119.950 -0.010 0.000 2.643 160 F HA 1.002 5.529 4.527 0.001 0.000 0.314 160 F C 0.085 176.031 175.800 0.243 0.000 1.096 160 F CA -0.573 57.458 58.000 0.053 0.000 0.953 160 F CB 1.969 40.881 39.000 -0.147 0.000 1.345 160 F HN 0.574 nan 8.300 nan 0.000 0.468 161 G N 1.795 110.806 108.800 0.351 0.000 2.315 161 G HA2 0.096 4.057 3.960 0.001 0.000 0.296 161 G HA3 0.096 4.057 3.960 0.001 0.000 0.296 161 G C -1.916 173.148 174.900 0.273 0.000 1.289 161 G CA -0.498 44.830 45.100 0.379 0.000 0.996 161 G HN 1.052 nan 8.290 nan 0.000 0.487 162 N N 0.204 118.982 118.700 0.129 0.000 2.553 162 N HA 0.614 5.355 4.740 0.001 0.000 0.298 162 N C 0.451 175.987 175.510 0.044 0.000 1.596 162 N CA 0.911 53.999 53.050 0.064 0.000 0.910 162 N CB 0.480 38.951 38.487 -0.026 0.000 1.336 162 N HN 1.021 nan 8.380 nan 0.000 0.497 163 A N -0.088 122.787 122.820 0.090 0.000 2.239 163 A HA 0.831 5.151 4.320 0.001 0.000 0.303 163 A C -0.164 177.508 177.584 0.146 0.000 1.114 163 A CA -0.493 51.603 52.037 0.098 0.000 0.871 163 A CB 0.470 19.551 19.000 0.135 0.000 1.201 163 A HN 0.319 nan 8.150 nan 0.000 0.506 164 A N -0.005 122.890 122.820 0.125 0.000 2.322 164 A HA 0.571 4.891 4.320 0.001 0.000 0.327 164 A C -0.636 177.125 177.584 0.295 0.000 1.394 164 A CA -0.417 51.698 52.037 0.130 0.000 0.921 164 A CB 0.032 18.925 19.000 -0.178 0.000 1.153 164 A HN 1.744 nan 8.150 nan 0.000 0.523 165 V N 3.589 123.777 119.914 0.458 0.000 2.876 165 V HA 0.739 4.859 4.120 0.001 0.000 0.312 165 V C -1.212 175.188 176.094 0.510 0.000 1.085 165 V CA -0.452 62.138 62.300 0.483 0.000 0.945 165 V CB 2.300 34.365 31.823 0.402 0.000 1.017 165 V HN 0.617 nan 8.190 nan 0.000 0.428 166 V N 6.917 127.158 119.914 0.546 0.000 2.531 166 V HA 0.550 4.670 4.120 0.001 0.000 0.301 166 V C -0.825 175.501 176.094 0.386 0.000 1.034 166 V CA -0.537 62.044 62.300 0.469 0.000 0.865 166 V CB 1.603 33.765 31.823 0.566 0.000 0.995 166 V HN 0.723 nan 8.190 nan 0.000 0.424 167 L N 4.810 126.170 121.223 0.229 0.000 2.294 167 L HA 0.572 4.913 4.340 0.001 0.000 0.283 167 L C -0.108 176.827 176.870 0.108 0.000 1.015 167 L CA 0.209 55.125 54.840 0.127 0.000 0.831 167 L CB 1.363 43.442 42.059 0.034 0.000 1.217 167 L HN 0.650 nan 8.230 nan 0.000 0.420 168 Q N 1.990 121.820 119.800 0.050 0.000 2.316 168 Q HA 0.241 4.582 4.340 0.001 0.000 0.264 168 Q C -0.456 175.598 176.000 0.090 0.000 0.987 168 Q CA -0.534 55.338 55.803 0.114 0.000 0.852 168 Q CB 1.264 30.145 28.738 0.237 0.000 1.287 168 Q HN 0.565 nan 8.270 nan 0.000 0.448 169 D N 1.369 121.834 120.400 0.109 0.000 2.689 169 D HA -0.184 4.457 4.640 0.001 0.000 0.237 169 D C -1.539 174.815 176.300 0.091 0.000 1.148 169 D CA 0.518 54.578 54.000 0.100 0.000 0.656 169 D CB -1.089 39.779 40.800 0.113 0.000 1.050 169 D HN 0.464 nan 8.370 nan 0.000 0.426 170 C N 0.297 119.649 119.300 0.087 0.000 2.407 170 C HA 0.598 5.058 4.460 0.001 0.000 0.366 170 C C 0.175 175.223 174.990 0.096 0.000 1.213 170 C CA -0.935 58.137 59.018 0.090 0.000 2.011 170 C CB 1.612 29.400 27.740 0.080 0.000 2.306 170 C HN 0.303 nan 8.230 nan 0.000 0.527 171 D N 1.665 122.135 120.400 0.116 0.000 2.381 171 D HA 0.468 5.109 4.640 0.001 0.000 0.235 171 D C -0.936 175.461 176.300 0.160 0.000 1.068 171 D CA 0.200 54.275 54.000 0.125 0.000 0.832 171 D CB 1.326 42.147 40.800 0.036 0.000 1.101 171 D HN 0.383 nan 8.370 nan 0.000 0.515 172 I N 2.733 123.419 120.570 0.193 0.000 2.411 172 I HA 0.219 4.389 4.170 0.001 0.000 0.284 172 I C -0.275 176.098 176.117 0.428 0.000 1.012 172 I CA -0.508 60.920 61.300 0.214 0.000 1.119 172 I CB 1.266 39.359 38.000 0.155 0.000 1.261 172 I HN 0.204 nan 8.210 nan 0.000 0.448 173 H N 4.517 123.678 119.070 0.151 0.000 2.529 173 H HA 0.654 5.211 4.556 0.001 0.000 0.348 173 H C -0.307 174.973 175.328 -0.080 0.000 1.079 173 H CA -1.062 55.042 56.048 0.093 0.000 1.198 173 H CB 2.168 32.037 29.762 0.179 0.000 1.521 173 H HN 0.684 nan 8.280 nan 0.000 0.514 174 A N 3.646 126.509 122.820 0.071 0.000 2.316 174 A HA 0.416 4.736 4.320 0.001 0.000 0.284 174 A C 0.326 177.816 177.584 -0.156 0.000 1.115 174 A CA -0.688 51.289 52.037 -0.099 0.000 0.812 174 A CB 0.476 19.503 19.000 0.046 0.000 1.064 174 A HN 0.883 nan 8.150 nan 0.000 0.489 175 R N 1.482 121.822 120.500 -0.266 0.000 2.943 175 R HA 0.603 4.943 4.340 0.001 0.000 0.246 175 R C -0.268 175.909 176.300 -0.205 0.000 1.201 175 R CA -0.959 55.005 56.100 -0.227 0.000 1.056 175 R CB 0.911 31.013 30.300 -0.329 0.000 1.243 175 R HN 0.669 nan 8.270 nan 0.000 0.498 176 R N 1.811 122.195 120.500 -0.193 0.000 2.370 176 R HA 0.199 4.539 4.340 0.001 0.000 0.309 176 R C -1.965 174.171 176.300 -0.273 0.000 1.059 176 R CA -1.116 54.785 56.100 -0.332 0.000 0.981 176 R CB 0.609 30.720 30.300 -0.316 0.000 0.972 176 R HN 0.522 nan 8.270 nan 0.000 0.437 177 P HA 0.271 nan 4.420 nan 0.000 0.332 177 P C -0.392 176.759 177.300 -0.248 0.000 1.298 177 P CA -0.450 62.529 63.100 -0.201 0.000 0.755 177 P CB 0.485 32.115 31.700 -0.116 0.000 1.465 178 G N -0.633 108.110 108.800 -0.095 0.000 2.537 178 G HA2 0.257 4.218 3.960 0.001 0.000 0.273 178 G HA3 0.257 4.218 3.960 0.001 0.000 0.273 178 G C -0.172 174.799 174.900 0.119 0.000 1.189 178 G CA -0.330 44.750 45.100 -0.033 0.000 0.881 178 G HN 0.471 nan 8.290 nan 0.000 0.535 179 S N -0.642 115.146 115.700 0.145 0.000 2.575 179 S HA 0.363 4.834 4.470 0.001 0.000 0.295 179 S C 1.656 176.346 174.600 0.150 0.000 1.267 179 S CA 1.305 59.629 58.200 0.207 0.000 1.074 179 S CB -0.264 63.000 63.200 0.106 0.000 0.829 179 S HN 2.200 nan 8.310 nan 0.000 0.497 180 G N 3.584 112.475 108.800 0.153 0.000 2.179 180 G HA2 -0.221 3.740 3.960 0.001 0.000 0.260 180 G HA3 -0.221 3.740 3.960 0.001 0.000 0.260 180 G C 0.033 174.990 174.900 0.095 0.000 0.977 180 G CA 0.431 45.577 45.100 0.077 0.000 0.641 180 G HN 0.734 nan 8.290 nan 0.000 0.533 181 Q N -0.120 119.776 119.800 0.160 0.000 2.260 181 Q HA 0.619 4.960 4.340 0.001 0.000 0.238 181 Q C -0.062 176.016 176.000 0.130 0.000 0.948 181 Q CA -0.066 55.803 55.803 0.111 0.000 0.895 181 Q CB 0.974 29.763 28.738 0.084 0.000 1.218 181 Q HN 0.308 nan 8.270 nan 0.000 0.470 182 K N 1.771 122.196 120.400 0.042 0.000 2.345 182 K HA 0.365 4.686 4.320 0.001 0.000 0.255 182 K C -0.946 175.666 176.600 0.020 0.000 0.934 182 K CA -0.804 55.497 56.287 0.024 0.000 0.801 182 K CB 1.367 33.805 32.500 -0.103 0.000 1.137 182 K HN 0.450 nan 8.250 nan 0.000 0.424 183 N N 2.595 121.333 118.700 0.063 0.000 2.530 183 N HA 0.320 5.060 4.740 0.001 0.000 0.277 183 N C -0.527 175.049 175.510 0.110 0.000 1.168 183 N CA 0.097 53.199 53.050 0.087 0.000 0.979 183 N CB 0.712 39.255 38.487 0.092 0.000 1.141 183 N HN 0.353 nan 8.380 nan 0.000 0.459 184 M N 1.996 121.667 119.600 0.119 0.000 2.124 184 M HA 0.186 4.666 4.480 0.001 0.000 0.280 184 M C 0.749 177.033 176.300 -0.026 0.000 0.954 184 M CA -0.526 54.819 55.300 0.076 0.000 0.958 184 M CB 1.541 34.187 32.600 0.076 0.000 1.611 184 M HN 0.122 nan 8.290 nan 0.000 0.449 185 V N 1.455 121.273 119.914 -0.160 0.000 2.343 185 V HA -0.118 4.003 4.120 0.001 0.000 0.247 185 V C 1.290 177.048 176.094 -0.560 0.000 1.051 185 V CA 2.140 64.093 62.300 -0.578 0.000 1.036 185 V CB -0.681 30.899 31.823 -0.405 0.000 0.654 185 V HN 0.935 nan 8.190 nan 0.000 0.451 186 T N -2.479 111.948 114.554 -0.211 0.000 2.906 186 T HA 0.792 5.143 4.350 0.001 0.000 0.295 186 T C -0.739 174.020 174.700 0.099 0.000 1.075 186 T CA -0.193 61.871 62.100 -0.059 0.000 1.005 186 T CB 2.423 71.300 68.868 0.015 0.000 1.136 186 T HN 0.468 nan 8.240 nan 0.000 0.498 187 A N 2.009 124.937 122.820 0.179 0.000 3.158 187 A HA 0.483 4.804 4.320 0.001 0.000 0.302 187 A C -0.209 177.616 177.584 0.403 0.000 1.162 187 A CA -0.627 51.568 52.037 0.263 0.000 0.824 187 A CB 0.687 19.743 19.000 0.093 0.000 1.322 187 A HN 0.669 nan 8.150 nan 0.000 0.510 188 Q N 0.818 120.853 119.800 0.392 0.000 2.304 188 Q HA 0.385 4.725 4.340 0.001 0.000 0.260 188 Q C 0.617 176.836 176.000 0.365 0.000 0.965 188 Q CA 0.567 56.597 55.803 0.379 0.000 0.898 188 Q CB 1.448 30.389 28.738 0.338 0.000 1.196 188 Q HN 0.733 nan 8.270 nan 0.000 0.402 189 G N 4.204 113.182 108.800 0.297 0.000 4.486 189 G HA2 0.135 4.096 3.960 0.001 0.000 0.306 189 G HA3 0.135 4.096 3.960 0.001 0.000 0.306 189 G C 0.166 175.037 174.900 -0.049 0.000 1.331 189 G CA -0.393 44.724 45.100 0.028 0.000 1.113 189 G HN 0.496 nan 8.290 nan 0.000 0.594 190 R N 0.485 121.015 120.500 0.051 0.000 2.401 190 R HA 0.266 4.606 4.340 0.001 0.000 0.299 190 R C 1.421 177.756 176.300 0.058 0.000 1.064 190 R CA 0.603 56.734 56.100 0.053 0.000 1.000 190 R CB 0.591 30.960 30.300 0.114 0.000 0.973 190 R HN 0.202 nan 8.270 nan 0.000 0.438 191 T N -0.641 113.929 114.554 0.026 0.000 3.023 191 T HA 0.115 4.465 4.350 0.001 0.000 0.253 191 T C 0.152 174.927 174.700 0.124 0.000 1.038 191 T CA -0.231 61.915 62.100 0.076 0.000 0.962 191 T CB 0.290 69.148 68.868 -0.017 0.000 1.018 191 T HN 0.508 nan 8.240 nan 0.000 0.521 192 D N 1.117 121.492 120.400 -0.043 0.000 2.934 192 D HA 0.254 4.894 4.640 0.001 0.000 0.230 192 D C -2.250 173.775 176.300 -0.459 0.000 1.204 192 D CA -1.978 51.850 54.000 -0.286 0.000 0.873 192 D CB 2.973 43.675 40.800 -0.164 0.000 1.645 192 D HN -0.192 nan 8.370 nan 0.000 0.502 193 P HA -0.062 nan 4.420 nan 0.000 0.225 193 P C 0.536 177.679 177.300 -0.262 0.000 1.148 193 P CA 0.626 63.391 63.100 -0.558 0.000 0.779 193 P CB 0.534 31.860 31.700 -0.622 0.000 0.780 194 N N -0.556 118.012 118.700 -0.219 0.000 2.280 194 N HA 0.050 4.790 4.740 0.001 0.000 0.192 194 N C 0.550 175.995 175.510 -0.108 0.000 1.109 194 N CA 0.187 53.153 53.050 -0.139 0.000 0.855 194 N CB 0.231 38.646 38.487 -0.121 0.000 0.974 194 N HN 0.413 nan 8.380 nan 0.000 0.482 195 Q N 1.138 120.875 119.800 -0.106 0.000 2.288 195 Q HA 0.107 4.447 4.340 0.001 0.000 0.254 195 Q C -0.003 175.966 176.000 -0.051 0.000 0.932 195 Q CA -0.221 55.538 55.803 -0.073 0.000 0.902 195 Q CB 0.403 29.106 28.738 -0.058 0.000 1.203 195 Q HN 0.239 nan 8.270 nan 0.000 0.415 196 N N 0.155 118.815 118.700 -0.066 0.000 3.052 196 N HA 0.012 4.753 4.740 0.001 0.000 0.302 196 N C -0.783 174.666 175.510 -0.102 0.000 1.332 196 N CA -0.348 52.650 53.050 -0.087 0.000 1.129 196 N CB 0.380 38.781 38.487 -0.143 0.000 1.436 196 N HN 0.430 nan 8.380 nan 0.000 0.536 197 T N -3.993 110.577 114.554 0.027 0.000 2.927 197 T HA 0.936 5.286 4.350 0.001 0.000 0.286 197 T C 0.271 175.182 174.700 0.352 0.000 1.040 197 T CA -0.506 61.662 62.100 0.113 0.000 1.010 197 T CB 1.945 70.862 68.868 0.082 0.000 1.177 197 T HN 0.486 nan 8.240 nan 0.000 0.546 198 G N -0.312 108.740 108.800 0.420 0.000 2.350 198 G HA2 0.402 4.362 3.960 0.001 0.000 0.304 198 G HA3 0.402 4.362 3.960 0.001 0.000 0.304 198 G C -1.873 173.286 174.900 0.431 0.000 1.421 198 G CA -1.074 44.300 45.100 0.457 0.000 0.934 198 G HN 0.906 nan 8.290 nan 0.000 0.632 199 I N 0.539 121.281 120.570 0.287 0.000 2.378 199 I HA 0.527 4.697 4.170 0.001 0.000 0.291 199 I C -0.211 175.978 176.117 0.120 0.000 0.992 199 I CA -1.080 60.349 61.300 0.215 0.000 1.154 199 I CB 1.896 39.993 38.000 0.161 0.000 1.315 199 I HN 0.265 nan 8.210 nan 0.000 0.448 200 V N 7.663 127.650 119.914 0.122 0.000 2.487 200 V HA 0.461 4.582 4.120 0.001 0.000 0.298 200 V C -0.136 176.013 176.094 0.092 0.000 1.028 200 V CA -0.478 61.849 62.300 0.045 0.000 0.860 200 V CB 2.042 33.876 31.823 0.019 0.000 0.991 200 V HN 0.479 nan 8.190 nan 0.000 0.427 201 I N 4.796 125.404 120.570 0.064 0.000 2.354 201 I HA 0.479 4.649 4.170 0.001 0.000 0.286 201 I C -0.183 175.988 176.117 0.091 0.000 1.007 201 I CA -0.141 61.202 61.300 0.072 0.000 1.167 201 I CB 1.464 39.490 38.000 0.043 0.000 1.320 201 I HN 0.657 nan 8.210 nan 0.000 0.458 202 Q N 6.751 126.622 119.800 0.119 0.000 2.353 202 Q HA 0.346 4.686 4.340 0.001 0.000 0.268 202 Q C -0.571 175.505 176.000 0.127 0.000 1.045 202 Q CA -0.729 55.155 55.803 0.135 0.000 0.811 202 Q CB 1.497 30.337 28.738 0.171 0.000 1.305 202 Q HN 0.481 nan 8.270 nan 0.000 0.447 203 K N 1.063 121.533 120.400 0.116 0.000 3.156 203 K HA -0.170 4.151 4.320 0.001 0.000 0.266 203 K C -0.797 175.858 176.600 0.091 0.000 0.966 203 K CA 0.781 57.129 56.287 0.101 0.000 0.719 203 K CB -1.491 31.075 32.500 0.109 0.000 1.333 203 K HN 0.573 nan 8.250 nan 0.000 0.468 204 S N -0.362 115.388 115.700 0.084 0.000 2.786 204 S HA 0.604 5.075 4.470 0.001 0.000 0.307 204 S C -0.201 174.446 174.600 0.077 0.000 1.121 204 S CA -1.040 57.209 58.200 0.081 0.000 0.975 204 S CB 1.551 64.799 63.200 0.080 0.000 1.220 204 S HN 0.279 nan 8.310 nan 0.000 0.550 205 R N 0.785 121.341 120.500 0.093 0.000 2.435 205 R HA 0.510 4.850 4.340 0.001 0.000 0.308 205 R C -1.294 175.095 176.300 0.149 0.000 0.975 205 R CA -0.133 56.031 56.100 0.106 0.000 0.867 205 R CB 0.939 31.308 30.300 0.116 0.000 1.171 205 R HN 0.458 nan 8.270 nan 0.000 0.470 206 I N 2.372 123.005 120.570 0.104 0.000 2.336 206 I HA 0.565 4.736 4.170 0.001 0.000 0.292 206 I C 0.667 176.818 176.117 0.057 0.000 0.991 206 I CA -0.178 61.188 61.300 0.109 0.000 1.227 206 I CB 1.788 39.810 38.000 0.036 0.000 1.366 206 I HN 0.772 nan 8.210 nan 0.000 0.466 207 G N 4.106 112.933 108.800 0.046 0.000 2.772 207 G HA2 0.817 4.777 3.960 0.001 0.000 0.284 207 G HA3 0.817 4.777 3.960 0.001 0.000 0.284 207 G C -1.925 172.825 174.900 -0.250 0.000 1.217 207 G CA -0.340 44.657 45.100 -0.171 0.000 0.831 207 G HN 0.712 nan 8.290 nan 0.000 0.523 208 A N -0.447 122.156 122.820 -0.363 0.000 2.413 208 A HA 0.857 5.178 4.320 0.001 0.000 0.307 208 A C 0.427 177.864 177.584 -0.245 0.000 1.087 208 A CA 0.317 52.216 52.037 -0.229 0.000 0.750 208 A CB 1.057 19.980 19.000 -0.128 0.000 1.296 208 A HN 1.708 nan 8.150 nan 0.000 0.423 209 T N -0.922 113.586 114.554 -0.077 0.000 2.754 209 T HA 0.338 4.689 4.350 0.001 0.000 0.286 209 T C 1.466 176.151 174.700 -0.025 0.000 0.997 209 T CA 0.287 62.395 62.100 0.014 0.000 0.982 209 T CB 0.637 69.526 68.868 0.036 0.000 1.027 209 T HN 1.437 nan 8.240 nan 0.000 0.529 210 S N 0.154 115.852 115.700 -0.003 0.000 2.419 210 S HA -0.159 4.311 4.470 0.001 0.000 0.233 210 S C 1.360 175.950 174.600 -0.015 0.000 1.016 210 S CA 1.145 59.337 58.200 -0.013 0.000 0.974 210 S CB -0.823 62.374 63.200 -0.005 0.000 0.786 210 S HN 0.915 nan 8.310 nan 0.000 0.492 211 D N 0.633 121.022 120.400 -0.018 0.000 2.349 211 D HA 0.089 4.730 4.640 0.001 0.000 0.215 211 D C 1.535 177.815 176.300 -0.033 0.000 1.016 211 D CA 0.087 54.074 54.000 -0.022 0.000 0.870 211 D CB -0.176 40.610 40.800 -0.024 0.000 0.917 211 D HN 0.492 nan 8.370 nan 0.000 0.524 212 L N -0.486 120.712 121.223 -0.041 0.000 2.362 212 L HA 0.142 4.483 4.340 0.001 0.000 0.204 212 L C 2.080 178.949 176.870 -0.002 0.000 1.060 212 L CA 0.791 55.610 54.840 -0.035 0.000 0.827 212 L CB -0.538 41.481 42.059 -0.067 0.000 1.027 212 L HN -0.152 nan 8.230 nan 0.000 0.474 213 Q N 0.624 120.409 119.800 -0.025 0.000 2.118 213 Q HA -0.212 4.129 4.340 0.001 0.000 0.211 213 Q C -0.424 175.572 176.000 -0.006 0.000 0.998 213 Q CA 2.889 58.676 55.803 -0.026 0.000 0.872 213 Q CB -1.483 27.229 28.738 -0.043 0.000 0.925 213 Q HN 0.375 nan 8.270 nan 0.000 0.414 214 P HA -0.074 nan 4.420 nan 0.000 0.223 214 P C 0.668 177.986 177.300 0.031 0.000 1.151 214 P CA 1.275 64.382 63.100 0.013 0.000 0.787 214 P CB -0.002 31.706 31.700 0.014 0.000 0.788 215 V N -4.888 115.067 119.914 0.068 0.000 2.988 215 V HA 0.253 4.373 4.120 0.001 0.000 0.356 215 V C 1.407 177.583 176.094 0.136 0.000 1.380 215 V CA -0.222 62.143 62.300 0.108 0.000 1.184 215 V CB -0.515 31.436 31.823 0.214 0.000 1.204 215 V HN -0.077 nan 8.190 nan 0.000 0.530 216 Q N 1.923 121.765 119.800 0.071 0.000 2.181 216 Q HA -0.154 4.186 4.340 0.001 0.000 0.205 216 Q C 2.218 178.224 176.000 0.010 0.000 0.980 216 Q CA 2.061 57.895 55.803 0.051 0.000 0.862 216 Q CB -0.133 28.601 28.738 -0.007 0.000 0.905 216 Q HN 0.938 nan 8.270 nan 0.000 0.429 217 S N -1.148 114.539 115.700 -0.022 0.000 2.603 217 S HA 0.066 4.536 4.470 0.001 0.000 0.229 217 S C 1.472 176.002 174.600 -0.117 0.000 0.972 217 S CA 0.545 58.708 58.200 -0.061 0.000 0.935 217 S CB 0.343 63.511 63.200 -0.054 0.000 0.769 217 S HN 0.063 nan 8.310 nan 0.000 0.536 218 S N -0.049 115.543 115.700 -0.180 0.000 2.559 218 S HA 0.441 4.911 4.470 0.001 0.000 0.226 218 S C -0.586 173.567 174.600 -0.745 0.000 1.030 218 S CA -0.460 57.457 58.200 -0.472 0.000 0.956 218 S CB 0.151 62.971 63.200 -0.633 0.000 0.900 218 S HN 0.559 nan 8.310 nan 0.000 0.510 219 F N 2.137 122.066 119.950 -0.035 0.000 2.824 219 F HA 0.429 4.956 4.527 0.001 0.000 0.375 219 F C -2.960 172.802 175.800 -0.062 0.000 1.190 219 F CA -2.479 55.499 58.000 -0.036 0.000 1.180 219 F CB 0.702 39.684 39.000 -0.029 0.000 1.477 219 F HN -0.156 nan 8.300 nan 0.000 0.542 220 P HA 0.172 nan 4.420 nan 0.000 0.267 220 P C -0.337 176.902 177.300 -0.101 0.000 1.200 220 P CA 0.214 63.268 63.100 -0.077 0.000 0.772 220 P CB 0.780 32.454 31.700 -0.044 0.000 0.855 221 T N 2.440 116.826 114.554 -0.281 0.000 2.881 221 T HA 0.531 4.881 4.350 0.001 0.000 0.290 221 T C -0.967 173.480 174.700 -0.423 0.000 1.000 221 T CA -0.228 61.754 62.100 -0.197 0.000 0.978 221 T CB 0.506 69.314 68.868 -0.099 0.000 0.997 221 T HN 0.127 nan 8.240 nan 0.000 0.443 222 Y N 0.708 120.940 120.300 -0.115 0.000 2.598 222 Y HA 0.487 5.038 4.550 0.001 0.000 0.340 222 Y C 1.152 176.883 175.900 -0.283 0.000 1.038 222 Y CA -1.302 56.689 58.100 -0.182 0.000 1.100 222 Y CB 1.150 39.566 38.460 -0.073 0.000 1.281 222 Y HN 0.435 nan 8.280 nan 0.000 0.488 223 L N 1.127 122.107 121.223 -0.404 0.000 2.291 223 L HA 0.199 4.539 4.340 0.001 0.000 0.214 223 L C 0.841 177.453 176.870 -0.431 0.000 1.120 223 L CA 1.144 55.587 54.840 -0.660 0.000 0.799 223 L CB -0.337 40.884 42.059 -1.397 0.000 0.925 223 L HN 0.857 nan 8.230 nan 0.000 0.446 224 G N -0.157 108.566 108.800 -0.127 0.000 2.316 224 G HA2 0.400 4.361 3.960 0.001 0.000 0.296 224 G HA3 0.400 4.361 3.960 0.001 0.000 0.296 224 G C -1.713 173.483 174.900 0.493 0.000 1.399 224 G CA -0.942 44.286 45.100 0.212 0.000 0.833 224 G HN 0.127 nan 8.290 nan 0.000 0.565 225 R N -0.329 120.483 120.500 0.521 0.000 2.651 225 R HA 0.691 5.031 4.340 0.001 0.000 0.278 225 R C -2.900 173.786 176.300 0.643 0.000 1.010 225 R CA -1.877 54.624 56.100 0.668 0.000 0.896 225 R CB 2.971 33.664 30.300 0.656 0.000 1.211 225 R HN 0.399 nan 8.270 nan 0.000 0.456 226 P HA -0.035 nan 4.420 nan 0.000 0.268 226 P C -0.078 177.282 177.300 0.100 0.000 1.541 226 P CA -0.273 63.032 63.100 0.341 0.000 1.093 226 P CB 0.167 31.925 31.700 0.097 0.000 1.551 227 W N 5.906 127.037 121.300 -0.281 0.000 2.338 227 W HA -0.091 4.569 4.660 0.001 0.000 0.304 227 W C 0.123 176.326 176.519 -0.526 0.000 1.212 227 W CA 1.234 58.066 57.345 -0.855 0.000 1.264 227 W CB -0.097 29.108 29.460 -0.425 0.000 1.142 227 W HN 0.063 nan 8.180 nan 0.000 0.512 228 K N -0.078 120.254 120.400 -0.114 0.000 2.350 228 K HA 0.079 4.399 4.320 0.001 0.000 0.241 228 K C 0.767 177.277 176.600 -0.149 0.000 0.994 228 K CA -0.524 55.699 56.287 -0.108 0.000 0.839 228 K CB 1.187 33.551 32.500 -0.227 0.000 1.244 228 K HN -0.073 nan 8.250 nan 0.000 0.443 229 E N 0.343 120.414 120.200 -0.214 0.000 2.187 229 E HA -0.209 4.141 4.350 0.001 0.000 0.199 229 E C -0.150 176.021 176.600 -0.716 0.000 1.004 229 E CA 1.833 57.850 56.400 -0.639 0.000 0.813 229 E CB 0.080 29.482 29.700 -0.497 0.000 0.736 229 E HN 0.435 nan 8.360 nan 0.000 0.468 230 Y N 0.058 120.253 120.300 -0.174 0.000 2.736 230 Y HA 0.284 4.834 4.550 0.001 0.000 0.293 230 Y C 0.153 176.018 175.900 -0.058 0.000 1.062 230 Y CA -0.466 57.563 58.100 -0.118 0.000 1.247 230 Y CB 0.666 39.080 38.460 -0.075 0.000 1.200 230 Y HN -0.152 nan 8.280 nan 0.000 0.552 231 S N 2.126 117.825 115.700 -0.002 0.000 2.593 231 S HA 0.021 4.491 4.470 0.001 0.000 0.300 231 S C 0.183 174.882 174.600 0.165 0.000 1.267 231 S CA 0.085 58.350 58.200 0.108 0.000 1.065 231 S CB 0.173 63.444 63.200 0.117 0.000 0.807 231 S HN 0.612 nan 8.310 nan 0.000 0.499 232 R N 2.951 123.632 120.500 0.301 0.000 2.500 232 R HA 0.446 4.787 4.340 0.001 0.000 0.299 232 R C -1.562 174.951 176.300 0.356 0.000 1.038 232 R CA -0.352 55.958 56.100 0.350 0.000 0.903 232 R CB 1.278 31.756 30.300 0.298 0.000 1.177 232 R HN 0.646 nan 8.270 nan 0.000 0.455 233 T N 2.900 117.679 114.554 0.375 0.000 2.916 233 T HA 0.458 4.809 4.350 0.001 0.000 0.298 233 T C -1.288 173.442 174.700 0.050 0.000 1.031 233 T CA -0.547 61.661 62.100 0.180 0.000 0.993 233 T CB 1.982 70.932 68.868 0.136 0.000 1.045 233 T HN 0.215 nan 8.240 nan 0.000 0.454 234 V N 2.789 122.667 119.914 -0.060 0.000 2.709 234 V HA 0.636 4.757 4.120 0.001 0.000 0.308 234 V C -0.782 175.310 176.094 -0.004 0.000 1.062 234 V CA -0.743 61.473 62.300 -0.140 0.000 0.901 234 V CB 2.235 33.702 31.823 -0.592 0.000 1.003 234 V HN 0.739 nan 8.190 nan 0.000 0.425 235 V N 6.248 126.213 119.914 0.086 0.000 2.407 235 V HA 0.658 4.779 4.120 0.001 0.000 0.291 235 V C -0.239 175.923 176.094 0.113 0.000 1.018 235 V CA -0.344 62.017 62.300 0.102 0.000 0.842 235 V CB 1.415 33.312 31.823 0.124 0.000 0.996 235 V HN 0.945 nan 8.190 nan 0.000 0.426 236 M N 2.716 122.385 119.600 0.116 0.000 2.531 236 M HA 0.610 5.090 4.480 0.001 0.000 0.286 236 M C -0.328 176.061 176.300 0.148 0.000 1.232 236 M CA -0.622 54.780 55.300 0.171 0.000 0.877 236 M CB 2.279 35.028 32.600 0.248 0.000 1.726 236 M HN 0.484 nan 8.290 nan 0.000 0.463 237 Q N -0.269 119.609 119.800 0.131 0.000 2.461 237 Q HA -0.130 4.210 4.340 0.001 0.000 0.264 237 Q C -0.896 175.146 176.000 0.070 0.000 1.085 237 Q CA 1.015 56.872 55.803 0.089 0.000 1.006 237 Q CB -1.810 27.008 28.738 0.132 0.000 1.437 237 Q HN 0.817 nan 8.270 nan 0.000 0.514 238 S N -0.106 115.630 115.700 0.060 0.000 2.664 238 S HA 0.628 5.098 4.470 0.001 0.000 0.304 238 S C -0.022 174.597 174.600 0.033 0.000 1.099 238 S CA -0.490 57.741 58.200 0.052 0.000 1.003 238 S CB 1.893 65.127 63.200 0.057 0.000 1.092 238 S HN 0.348 nan 8.310 nan 0.000 0.525 239 S N 0.884 116.603 115.700 0.033 0.000 2.489 239 S HA 0.744 5.215 4.470 0.001 0.000 0.291 239 S C -0.673 173.936 174.600 0.014 0.000 1.151 239 S CA -0.703 57.509 58.200 0.020 0.000 1.082 239 S CB 0.021 63.234 63.200 0.022 0.000 1.019 239 S HN 0.560 nan 8.310 nan 0.000 0.492 240 I N 2.902 123.469 120.570 -0.004 0.000 2.478 240 I HA 0.311 4.481 4.170 0.001 0.000 0.287 240 I C 0.640 176.736 176.117 -0.035 0.000 1.042 240 I CA -0.703 60.585 61.300 -0.021 0.000 1.067 240 I CB 2.351 40.329 38.000 -0.036 0.000 1.233 240 I HN 0.872 nan 8.210 nan 0.000 0.431 241 T N 0.766 115.294 114.554 -0.044 0.000 2.732 241 T HA 0.085 4.435 4.350 0.001 0.000 0.287 241 T C 1.101 175.760 174.700 -0.068 0.000 0.993 241 T CA -0.587 61.480 62.100 -0.055 0.000 0.966 241 T CB 0.625 69.452 68.868 -0.068 0.000 1.047 241 T HN 0.702 nan 8.240 nan 0.000 0.527 242 N N 0.409 119.069 118.700 -0.067 0.000 2.551 242 N HA -0.076 4.665 4.740 0.001 0.000 0.199 242 N C 1.402 176.858 175.510 -0.091 0.000 1.277 242 N CA 0.294 53.299 53.050 -0.075 0.000 0.870 242 N CB -0.582 37.868 38.487 -0.062 0.000 1.028 242 N HN 0.421 nan 8.380 nan 0.000 0.452 243 V N 0.170 120.028 119.914 -0.094 0.000 2.626 243 V HA 0.002 4.122 4.120 0.001 0.000 0.252 243 V C 0.705 176.713 176.094 -0.144 0.000 1.067 243 V CA 0.676 62.916 62.300 -0.101 0.000 1.081 243 V CB -0.264 31.506 31.823 -0.088 0.000 0.686 243 V HN 0.172 nan 8.190 nan 0.000 0.468 244 I N 2.449 122.923 120.570 -0.161 0.000 2.352 244 I HA 0.182 4.353 4.170 0.001 0.000 0.290 244 I C 0.547 176.511 176.117 -0.256 0.000 1.036 244 I CA 0.196 61.358 61.300 -0.231 0.000 1.336 244 I CB 0.047 37.916 38.000 -0.218 0.000 1.407 244 I HN 0.322 nan 8.210 nan 0.000 0.497 245 N N 8.880 127.350 118.700 -0.384 0.000 2.407 245 N HA 0.013 4.754 4.740 0.001 0.000 0.250 245 N C -1.746 173.635 175.510 -0.215 0.000 1.236 245 N CA -0.809 52.040 53.050 -0.335 0.000 0.879 245 N CB 1.456 39.603 38.487 -0.566 0.000 1.088 245 N HN 0.262 nan 8.380 nan 0.000 0.450 246 P HA -0.116 nan 4.420 nan 0.000 0.218 246 P C 0.694 177.940 177.300 -0.090 0.000 1.146 246 P CA 1.351 64.395 63.100 -0.094 0.000 0.813 246 P CB 0.083 31.745 31.700 -0.062 0.000 0.778 247 A N -1.138 121.656 122.820 -0.044 0.000 2.015 247 A HA 0.138 4.459 4.320 0.001 0.000 0.219 247 A C 2.144 179.672 177.584 -0.093 0.000 1.163 247 A CA 1.903 53.923 52.037 -0.028 0.000 0.646 247 A CB -1.453 17.633 19.000 0.144 0.000 0.806 247 A HN 0.285 nan 8.150 nan 0.000 0.448 248 G N -2.470 106.268 108.800 -0.103 0.000 2.990 248 G HA2 -0.332 3.629 3.960 0.001 0.000 0.225 248 G HA3 -0.332 3.629 3.960 0.001 0.000 0.225 248 G C 0.052 174.665 174.900 -0.477 0.000 1.304 248 G CA 0.695 45.595 45.100 -0.333 0.000 0.816 248 G HN 0.730 nan 8.290 nan 0.000 0.528 249 W N -0.467 120.820 121.300 -0.021 0.000 2.882 249 W HA 0.796 5.456 4.660 0.001 0.000 0.345 249 W C -0.551 176.043 176.519 0.125 0.000 1.125 249 W CA -1.304 56.081 57.345 0.066 0.000 1.167 249 W CB 0.963 30.400 29.460 -0.038 0.000 1.431 249 W HN 0.205 nan 8.180 nan 0.000 0.543 250 F N 2.512 122.637 119.950 0.293 0.000 2.551 250 F HA 0.623 5.151 4.527 0.001 0.000 0.316 250 F C -2.239 173.833 175.800 0.453 0.000 1.089 250 F CA -2.676 55.379 58.000 0.091 0.000 0.915 250 F CB 1.613 40.314 39.000 -0.497 0.000 1.186 250 F HN 0.000 nan 8.300 nan 0.000 0.456 251 P HA -0.023 nan 4.420 nan 0.000 0.272 251 P C -0.167 177.234 177.300 0.168 0.000 1.230 251 P CA -0.022 63.055 63.100 -0.039 0.000 0.788 251 P CB 0.673 32.224 31.700 -0.247 0.000 0.949 252 W N 1.928 123.275 121.300 0.078 0.000 2.601 252 W HA 0.090 4.750 4.660 0.001 0.000 0.292 252 W C -0.635 175.938 176.519 0.090 0.000 1.153 252 W CA 1.116 58.565 57.345 0.173 0.000 1.448 252 W CB 0.452 30.088 29.460 0.293 0.000 1.113 252 W HN 0.244 nan 8.180 nan 0.000 0.548 253 D N -0.311 120.184 120.400 0.159 0.000 2.445 253 D HA 0.315 4.956 4.640 0.001 0.000 0.236 253 D C 0.500 176.831 176.300 0.052 0.000 1.315 253 D CA 0.931 54.925 54.000 -0.009 0.000 0.924 253 D CB 0.351 41.123 40.800 -0.047 0.000 1.447 253 D HN 0.351 nan 8.370 nan 0.000 0.532 254 G N 4.207 112.993 108.800 -0.023 0.000 2.556 254 G HA2 -0.384 3.576 3.960 0.001 0.000 0.283 254 G HA3 -0.384 3.576 3.960 0.001 0.000 0.283 254 G C 0.777 175.642 174.900 -0.059 0.000 1.177 254 G CA 0.436 45.515 45.100 -0.034 0.000 0.978 254 G HN 0.511 nan 8.290 nan 0.000 0.554 255 N N 0.109 118.783 118.700 -0.044 0.000 2.383 255 N HA 0.244 4.985 4.740 0.001 0.000 0.192 255 N C 0.585 176.037 175.510 -0.096 0.000 1.141 255 N CA 0.184 53.165 53.050 -0.114 0.000 0.851 255 N CB -0.199 38.236 38.487 -0.087 0.000 0.976 255 N HN 0.495 nan 8.380 nan 0.000 0.465 256 F N 1.369 121.241 119.950 -0.130 0.000 2.590 256 F HA 0.183 4.710 4.527 0.001 0.000 0.389 256 F C 1.283 176.972 175.800 -0.186 0.000 1.049 256 F CA 0.474 58.413 58.000 -0.101 0.000 1.199 256 F CB 0.085 39.106 39.000 0.035 0.000 1.058 256 F HN 0.226 nan 8.300 nan 0.000 0.556 257 A N 4.277 126.530 122.820 -0.944 0.000 3.721 257 A HA -0.301 4.020 4.320 0.001 0.000 0.270 257 A C 1.666 178.889 177.584 -0.602 0.000 1.036 257 A CA 1.492 52.986 52.037 -0.905 0.000 1.102 257 A CB -2.381 15.983 19.000 -1.059 0.000 1.100 257 A HN 0.808 nan 8.150 nan 0.000 0.887 258 L N -0.705 120.190 121.223 -0.547 0.000 2.187 258 L HA -0.149 4.192 4.340 0.001 0.000 0.213 258 L C 1.753 178.440 176.870 -0.305 0.000 1.100 258 L CA 1.737 56.245 54.840 -0.553 0.000 0.765 258 L CB -0.489 41.141 42.059 -0.715 0.000 0.904 258 L HN 0.451 nan 8.230 nan 0.000 0.437 259 D N -1.054 119.185 120.400 -0.268 0.000 2.354 259 D HA -0.028 4.613 4.640 0.001 0.000 0.209 259 D C 1.901 178.105 176.300 -0.161 0.000 1.015 259 D CA 1.383 55.286 54.000 -0.162 0.000 0.867 259 D CB 0.488 41.211 40.800 -0.129 0.000 0.933 259 D HN 0.412 nan 8.370 nan 0.000 0.520 260 T N -1.464 112.928 114.554 -0.270 0.000 2.985 260 T HA 0.163 4.514 4.350 0.001 0.000 0.254 260 T C 1.033 175.610 174.700 -0.207 0.000 1.021 260 T CA -0.412 61.535 62.100 -0.255 0.000 0.957 260 T CB 0.021 68.563 68.868 -0.543 0.000 1.047 260 T HN -0.037 nan 8.240 nan 0.000 0.511 261 L N -0.497 120.550 121.223 -0.293 0.000 2.476 261 L HA 0.647 4.988 4.340 0.001 0.000 0.255 261 L C -0.390 176.397 176.870 -0.138 0.000 1.218 261 L CA -1.236 53.430 54.840 -0.290 0.000 0.819 261 L CB -0.334 41.372 42.059 -0.588 0.000 1.119 261 L HN 0.145 nan 8.230 nan 0.000 0.485 262 Y N 0.906 121.057 120.300 -0.249 0.000 2.373 262 Y HA 0.517 5.067 4.550 0.001 0.000 0.327 262 Y C -1.773 174.101 175.900 -0.043 0.000 1.036 262 Y CA -0.704 57.330 58.100 -0.110 0.000 1.265 262 Y CB 0.694 39.166 38.460 0.020 0.000 1.108 262 Y HN 0.461 nan 8.280 nan 0.000 0.471 263 Y N 4.059 124.100 120.300 -0.432 0.000 2.345 263 Y HA 0.728 5.279 4.550 0.001 0.000 0.331 263 Y C 0.412 175.932 175.900 -0.633 0.000 0.959 263 Y CA -1.574 56.170 58.100 -0.593 0.000 1.204 263 Y CB 1.870 39.705 38.460 -1.042 0.000 1.135 263 Y HN 0.744 nan 8.280 nan 0.000 0.477 264 G N 2.223 110.833 108.800 -0.317 0.000 2.519 264 G HA2 0.705 4.666 3.960 0.001 0.000 0.307 264 G HA3 0.705 4.666 3.960 0.001 0.000 0.307 264 G C -1.255 173.633 174.900 -0.020 0.000 1.266 264 G CA -0.856 44.057 45.100 -0.310 0.000 0.970 264 G HN 0.466 nan 8.290 nan 0.000 0.481 265 E N -0.229 119.982 120.200 0.018 0.000 2.256 265 E HA 0.348 4.699 4.350 0.001 0.000 0.268 265 E C -2.019 174.682 176.600 0.169 0.000 0.877 265 E CA -0.703 55.788 56.400 0.152 0.000 0.757 265 E CB 2.936 32.788 29.700 0.253 0.000 1.183 265 E HN 0.467 nan 8.360 nan 0.000 0.418 266 Y N 2.230 122.554 120.300 0.040 0.000 2.346 266 Y HA 0.107 4.658 4.550 0.001 0.000 0.332 266 Y C -0.478 175.451 175.900 0.048 0.000 0.985 266 Y CA -0.625 57.499 58.100 0.041 0.000 1.112 266 Y CB 1.160 39.651 38.460 0.051 0.000 1.170 266 Y HN 0.561 nan 8.280 nan 0.000 0.447 267 Q N 3.200 122.732 119.800 -0.448 0.000 2.417 267 Q HA -0.314 4.027 4.340 0.001 0.000 0.350 267 Q C -0.762 175.152 176.000 -0.143 0.000 1.364 267 Q CA 0.737 56.309 55.803 -0.385 0.000 1.024 267 Q CB -1.127 27.220 28.738 -0.651 0.000 1.235 267 Q HN 0.627 nan 8.270 nan 0.000 0.388 268 N N 0.118 118.784 118.700 -0.056 0.000 2.458 268 N HA 0.478 5.219 4.740 0.001 0.000 0.271 268 N C -0.005 175.494 175.510 -0.018 0.000 1.210 268 N CA -0.118 52.926 53.050 -0.010 0.000 0.978 268 N CB 1.708 40.208 38.487 0.022 0.000 1.206 268 N HN 0.198 nan 8.380 nan 0.000 0.536 269 T N -1.584 112.965 114.554 -0.008 0.000 2.865 269 T HA 0.703 5.054 4.350 0.001 0.000 0.294 269 T C -0.522 174.173 174.700 -0.009 0.000 1.119 269 T CA 0.195 62.288 62.100 -0.011 0.000 1.007 269 T CB 1.037 69.899 68.868 -0.010 0.000 1.225 269 T HN 0.796 nan 8.240 nan 0.000 0.515 270 G N 0.271 109.064 108.800 -0.012 0.000 2.570 270 G HA2 0.385 4.345 3.960 0.001 0.000 0.686 270 G HA3 0.385 4.345 3.960 0.001 0.000 0.686 270 G C 0.706 175.593 174.900 -0.022 0.000 1.257 270 G CA -0.056 45.034 45.100 -0.016 0.000 0.846 270 G HN 1.291 nan 8.290 nan 0.000 0.627 271 A N -0.391 122.412 122.820 -0.027 0.000 1.978 271 A HA 0.294 4.615 4.320 0.001 0.000 0.220 271 A C 2.590 180.150 177.584 -0.041 0.000 1.170 271 A CA 2.647 54.664 52.037 -0.032 0.000 0.636 271 A CB -0.576 18.403 19.000 -0.035 0.000 0.810 271 A HN 2.332 nan 8.150 nan 0.000 0.448 272 G N -1.641 107.131 108.800 -0.048 0.000 2.985 272 G HA2 0.303 4.263 3.960 0.001 0.000 0.209 272 G HA3 0.303 4.263 3.960 0.001 0.000 0.209 272 G C 1.124 175.991 174.900 -0.054 0.000 1.165 272 G CA 0.774 45.835 45.100 -0.065 0.000 0.776 272 G HN 0.706 nan 8.290 nan 0.000 0.541 273 A N 0.055 122.857 122.820 -0.030 0.000 2.251 273 A HA 0.703 5.023 4.320 0.001 0.000 0.209 273 A C 1.585 179.172 177.584 0.006 0.000 1.187 273 A CA 0.622 52.654 52.037 -0.009 0.000 0.823 273 A CB -0.125 18.872 19.000 -0.004 0.000 0.846 273 A HN 0.607 nan 8.150 nan 0.000 0.486 274 A N 0.294 123.110 122.820 -0.006 0.000 2.511 274 A HA 0.389 4.710 4.320 0.001 0.000 0.242 274 A C 1.305 178.901 177.584 0.021 0.000 1.069 274 A CA 0.803 52.842 52.037 0.004 0.000 0.763 274 A CB -0.031 18.963 19.000 -0.009 0.000 1.001 274 A HN 0.773 nan 8.150 nan 0.000 0.498 275 T N -1.577 113.006 114.554 0.049 0.000 3.044 275 T HA 0.037 4.387 4.350 0.001 0.000 0.260 275 T C 1.470 176.209 174.700 0.066 0.000 1.019 275 T CA 0.663 62.817 62.100 0.090 0.000 0.921 275 T CB -0.401 68.572 68.868 0.174 0.000 1.053 275 T HN 1.008 nan 8.240 nan 0.000 0.533 276 S N 1.207 116.929 115.700 0.036 0.000 2.469 276 S HA 0.115 4.585 4.470 0.001 0.000 0.238 276 S C 1.860 176.464 174.600 0.007 0.000 0.998 276 S CA 0.731 58.946 58.200 0.026 0.000 0.957 276 S CB -0.729 62.481 63.200 0.016 0.000 0.764 276 S HN 0.645 nan 8.310 nan 0.000 0.514 277 G N 0.920 109.711 108.800 -0.015 0.000 3.651 277 G HA2 0.296 4.256 3.960 0.001 0.000 0.279 277 G HA3 0.296 4.256 3.960 0.001 0.000 0.279 277 G C 0.305 175.157 174.900 -0.079 0.000 1.024 277 G CA -0.703 44.376 45.100 -0.035 0.000 0.813 277 G HN 0.134 nan 8.290 nan 0.000 0.518 278 R N 0.509 120.937 120.500 -0.120 0.000 2.707 278 R HA 0.249 4.589 4.340 0.001 0.000 0.270 278 R C 0.931 177.033 176.300 -0.330 0.000 1.083 278 R CA -0.295 55.632 56.100 -0.289 0.000 1.182 278 R CB 0.967 30.965 30.300 -0.503 0.000 1.084 278 R HN 0.168 nan 8.270 nan 0.000 0.528 279 V N -0.930 118.665 119.914 -0.533 0.000 3.178 279 V HA -0.026 4.094 4.120 0.001 0.000 0.306 279 V C 1.480 177.336 176.094 -0.396 0.000 1.107 279 V CA 0.486 62.431 62.300 -0.591 0.000 1.195 279 V CB 0.236 31.265 31.823 -1.324 0.000 0.993 279 V HN 0.980 nan 8.190 nan 0.000 0.493 280 T N -1.270 113.177 114.554 -0.179 0.000 3.122 280 T HA 0.154 4.504 4.350 0.001 0.000 0.250 280 T C 0.241 175.063 174.700 0.202 0.000 1.067 280 T CA -0.460 61.667 62.100 0.044 0.000 0.966 280 T CB -0.338 68.581 68.868 0.084 0.000 1.002 280 T HN 0.654 nan 8.240 nan 0.000 0.542 281 W N 2.751 124.089 121.300 0.062 0.000 2.274 281 W HA 0.253 4.914 4.660 0.001 0.000 0.345 281 W C 1.535 178.079 176.519 0.040 0.000 1.265 281 W CA -1.650 55.717 57.345 0.036 0.000 1.293 281 W CB 0.341 29.808 29.460 0.011 0.000 1.175 281 W HN 0.224 nan 8.180 nan 0.000 0.577 282 K N 1.276 121.807 120.400 0.219 0.000 2.147 282 K HA -0.120 4.200 4.320 0.001 0.000 0.205 282 K C 1.928 178.571 176.600 0.072 0.000 1.049 282 K CA 1.686 58.036 56.287 0.106 0.000 0.936 282 K CB -0.477 32.050 32.500 0.045 0.000 0.722 282 K HN 0.640 nan 8.250 nan 0.000 0.446 283 G N 0.375 109.226 108.800 0.084 0.000 2.650 283 G HA2 -0.102 3.859 3.960 0.001 0.000 0.214 283 G HA3 -0.102 3.859 3.960 0.001 0.000 0.214 283 G C 0.214 175.083 174.900 -0.053 0.000 1.136 283 G CA -0.298 44.796 45.100 -0.010 0.000 0.789 283 G HN 0.275 nan 8.290 nan 0.000 0.536 284 F N 1.136 121.047 119.950 -0.065 0.000 2.384 284 F HA 0.659 5.187 4.527 0.001 0.000 0.338 284 F C 0.078 175.781 175.800 -0.162 0.000 1.103 284 F CA -1.328 56.570 58.000 -0.170 0.000 1.157 284 F CB 1.238 40.133 39.000 -0.176 0.000 1.167 284 F HN -0.095 nan 8.300 nan 0.000 0.529 285 K N 4.927 124.451 120.400 -1.460 0.000 2.543 285 K HA 0.508 4.829 4.320 0.001 0.000 0.255 285 K C -2.231 173.809 176.600 -0.934 0.000 0.934 285 K CA -0.786 54.887 56.287 -1.023 0.000 0.810 285 K CB 2.029 34.190 32.500 -0.565 0.000 1.315 285 K HN 0.492 nan 8.250 nan 0.000 0.433 286 V N 5.662 125.255 119.914 -0.535 0.000 2.368 286 V HA 0.291 4.411 4.120 0.001 0.000 0.266 286 V C 0.274 176.314 176.094 -0.091 0.000 1.045 286 V CA -0.564 61.604 62.300 -0.220 0.000 0.899 286 V CB 0.612 32.401 31.823 -0.057 0.000 1.006 286 V HN 0.620 nan 8.190 nan 0.000 0.470 287 I N 5.119 125.688 120.570 -0.002 0.000 2.471 287 I HA 0.186 4.356 4.170 0.001 0.000 0.286 287 I C 1.337 177.600 176.117 0.243 0.000 1.079 287 I CA 0.257 61.622 61.300 0.108 0.000 1.398 287 I CB 1.382 39.469 38.000 0.145 0.000 1.403 287 I HN 0.778 nan 8.210 nan 0.000 0.530 288 T N -0.279 114.384 114.554 0.181 0.000 3.043 288 T HA 0.095 4.446 4.350 0.001 0.000 0.272 288 T C 0.514 175.344 174.700 0.216 0.000 0.990 288 T CA -0.342 61.882 62.100 0.206 0.000 0.897 288 T CB 0.295 69.225 68.868 0.105 0.000 1.111 288 T HN 0.439 nan 8.240 nan 0.000 0.529 289 S N 1.683 117.468 115.700 0.142 0.000 2.433 289 S HA 0.459 4.930 4.470 0.001 0.000 0.310 289 S C 1.476 176.054 174.600 -0.036 0.000 1.097 289 S CA -0.055 58.188 58.200 0.072 0.000 1.103 289 S CB 1.353 64.575 63.200 0.038 0.000 0.992 289 S HN 0.446 nan 8.310 nan 0.000 0.469 290 S N 3.437 119.137 115.700 -0.000 0.000 2.423 290 S HA -0.142 4.329 4.470 0.001 0.000 0.231 290 S C 1.882 176.416 174.600 -0.111 0.000 1.014 290 S CA 1.650 59.791 58.200 -0.099 0.000 0.965 290 S CB -1.214 62.019 63.200 0.055 0.000 0.785 290 S HN 0.930 nan 8.310 nan 0.000 0.495 291 T N -0.469 114.054 114.554 -0.051 0.000 2.951 291 T HA 0.007 4.357 4.350 0.001 0.000 0.268 291 T C 1.702 176.367 174.700 -0.059 0.000 1.073 291 T CA 1.191 63.266 62.100 -0.043 0.000 1.134 291 T CB -0.500 68.356 68.868 -0.020 0.000 0.884 291 T HN 0.634 nan 8.240 nan 0.000 0.479 292 E N 1.326 121.492 120.200 -0.056 0.000 2.072 292 E HA 0.039 4.389 4.350 0.001 0.000 0.190 292 E C 2.426 179.028 176.600 0.004 0.000 0.982 292 E CA 0.809 57.199 56.400 -0.015 0.000 0.803 292 E CB -0.407 29.318 29.700 0.042 0.000 0.755 292 E HN 0.622 nan 8.360 nan 0.000 0.453 293 A N 0.953 123.688 122.820 -0.142 0.000 1.898 293 A HA -0.223 4.097 4.320 0.001 0.000 0.216 293 A C 2.118 179.689 177.584 -0.022 0.000 1.181 293 A CA 1.533 53.470 52.037 -0.165 0.000 0.620 293 A CB -0.600 17.892 19.000 -0.847 0.000 0.819 293 A HN 0.396 nan 8.150 nan 0.000 0.442 294 Q N -0.404 119.352 119.800 -0.074 0.000 2.297 294 Q HA -0.118 4.223 4.340 0.001 0.000 0.208 294 Q C 1.830 177.817 176.000 -0.022 0.000 0.981 294 Q CA 1.313 57.105 55.803 -0.018 0.000 0.876 294 Q CB -0.497 28.227 28.738 -0.022 0.000 0.921 294 Q HN 0.601 nan 8.270 nan 0.000 0.446 295 G N -0.540 108.197 108.800 -0.104 0.000 2.470 295 G HA2 -0.201 3.759 3.960 0.001 0.000 0.220 295 G HA3 -0.201 3.759 3.960 0.001 0.000 0.220 295 G C 0.661 175.368 174.900 -0.322 0.000 1.121 295 G CA 0.268 45.224 45.100 -0.239 0.000 0.766 295 G HN 0.362 nan 8.290 nan 0.000 0.553 296 F N 1.571 121.479 119.950 -0.070 0.000 2.727 296 F HA 0.200 4.727 4.527 0.001 0.000 0.302 296 F C 1.767 177.540 175.800 -0.045 0.000 1.097 296 F CA -0.013 57.857 58.000 -0.216 0.000 1.330 296 F CB -0.154 38.677 39.000 -0.283 0.000 1.084 296 F HN -0.050 nan 8.300 nan 0.000 0.578 297 T N -2.728 111.929 114.554 0.172 0.000 2.868 297 T HA 0.161 4.511 4.350 0.001 0.000 0.292 297 T C -1.642 173.190 174.700 0.220 0.000 1.028 297 T CA -1.723 60.489 62.100 0.187 0.000 1.059 297 T CB 1.365 70.314 68.868 0.134 0.000 0.991 297 T HN -0.206 nan 8.240 nan 0.000 0.531 298 P HA -0.099 nan 4.420 nan 0.000 0.216 298 P C 1.839 179.186 177.300 0.078 0.000 1.157 298 P CA 1.643 64.826 63.100 0.139 0.000 0.880 298 P CB -0.461 31.232 31.700 -0.012 0.000 0.791 299 G N -1.475 107.356 108.800 0.052 0.000 2.448 299 G HA2 -0.203 3.757 3.960 0.001 0.000 0.219 299 G HA3 -0.203 3.757 3.960 0.001 0.000 0.219 299 G C 1.494 176.428 174.900 0.057 0.000 1.127 299 G CA 1.018 46.137 45.100 0.031 0.000 0.766 299 G HN 0.260 nan 8.290 nan 0.000 0.552 300 S N -0.958 114.796 115.700 0.090 0.000 2.497 300 S HA 0.207 4.677 4.470 0.001 0.000 0.221 300 S C 1.542 176.229 174.600 0.144 0.000 1.037 300 S CA -0.268 57.981 58.200 0.081 0.000 0.920 300 S CB -0.010 63.218 63.200 0.045 0.000 0.800 300 S HN 0.310 nan 8.310 nan 0.000 0.505 301 F N 2.403 122.367 119.950 0.023 0.000 2.446 301 F HA 0.385 4.913 4.527 0.001 0.000 0.292 301 F C 1.088 176.949 175.800 0.101 0.000 1.096 301 F CA 0.225 58.254 58.000 0.048 0.000 1.438 301 F CB 0.295 39.366 39.000 0.119 0.000 1.107 301 F HN 0.114 nan 8.300 nan 0.000 0.546 302 I N -3.004 117.668 120.570 0.170 0.000 3.621 302 I HA 0.576 4.746 4.170 0.001 0.000 0.325 302 I C 0.772 177.043 176.117 0.257 0.000 1.554 302 I CA -0.098 61.299 61.300 0.162 0.000 1.053 302 I CB -0.009 38.190 38.000 0.331 0.000 1.302 302 I HN -0.049 nan 8.210 nan 0.000 0.518 303 A N 1.385 124.294 122.820 0.149 0.000 2.704 303 A HA -0.219 4.101 4.320 0.001 0.000 0.299 303 A C 1.806 179.492 177.584 0.170 0.000 1.507 303 A CA 0.962 53.088 52.037 0.148 0.000 0.776 303 A CB -2.242 16.840 19.000 0.136 0.000 1.027 303 A HN 0.939 nan 8.150 nan 0.000 0.475 304 G N -0.233 108.555 108.800 -0.021 0.000 2.475 304 G HA2 0.014 3.974 3.960 0.001 0.000 0.220 304 G HA3 0.014 3.974 3.960 0.001 0.000 0.220 304 G C 1.595 176.236 174.900 -0.433 0.000 1.125 304 G CA 1.214 46.056 45.100 -0.429 0.000 0.755 304 G HN 1.700 nan 8.290 nan 0.000 0.565 305 G N 0.033 108.730 108.800 -0.171 0.000 2.498 305 G HA2 -0.003 3.957 3.960 0.001 0.000 0.219 305 G HA3 -0.003 3.957 3.960 0.001 0.000 0.219 305 G C 1.825 176.669 174.900 -0.093 0.000 1.119 305 G CA 1.178 46.207 45.100 -0.118 0.000 0.766 305 G HN 0.436 nan 8.290 nan 0.000 0.552 306 S N -0.751 114.937 115.700 -0.020 0.000 2.503 306 S HA 0.084 4.555 4.470 0.001 0.000 0.217 306 S C 1.406 176.086 174.600 0.133 0.000 0.999 306 S CA 0.628 58.870 58.200 0.070 0.000 0.914 306 S CB -0.098 63.181 63.200 0.133 0.000 0.782 306 S HN 0.901 nan 8.310 nan 0.000 0.520 307 W N -0.804 120.376 121.300 -0.200 0.000 1.868 307 W HA 0.371 5.031 4.660 0.000 0.000 0.203 307 W C 0.412 176.734 176.519 -0.329 0.000 0.857 307 W CA -0.180 57.032 57.345 -0.221 0.000 0.992 307 W CB -0.678 28.678 29.460 -0.173 0.000 0.847 307 W HN 0.048 nan 8.180 nan 0.000 0.579 308 L N 2.263 122.819 121.223 -1.113 0.000 2.083 308 L HA -0.258 4.082 4.340 0.001 0.000 0.209 308 L C 2.565 178.851 176.870 -0.974 0.000 1.083 308 L CA 2.330 56.368 54.840 -1.337 0.000 0.752 308 L CB -0.608 40.296 42.059 -1.925 0.000 0.899 308 L HN -0.121 nan 8.230 nan 0.000 0.433 309 K N 1.160 121.099 120.400 -0.768 0.000 2.032 309 K HA -0.149 4.171 4.320 0.001 0.000 0.209 309 K C 1.858 178.352 176.600 -0.178 0.000 1.048 309 K CA 1.694 57.816 56.287 -0.275 0.000 0.927 309 K CB -1.367 31.083 32.500 -0.083 0.000 0.712 309 K HN 0.170 nan 8.250 nan 0.000 0.441 310 A N 1.099 123.811 122.820 -0.180 0.000 2.248 310 A HA -0.058 4.262 4.320 0.001 0.000 0.210 310 A C 2.002 179.472 177.584 -0.191 0.000 1.174 310 A CA 1.472 53.431 52.037 -0.129 0.000 0.750 310 A CB -1.206 17.753 19.000 -0.069 0.000 0.780 310 A HN 0.631 nan 8.150 nan 0.000 0.478 311 T N -3.773 110.607 114.554 -0.289 0.000 3.067 311 T HA 0.028 4.379 4.350 0.001 0.000 0.261 311 T C 1.219 175.479 174.700 -0.733 0.000 1.110 311 T CA 1.814 63.614 62.100 -0.499 0.000 1.113 311 T CB -0.751 67.794 68.868 -0.538 0.000 0.917 311 T HN 1.511 nan 8.240 nan 0.000 0.499 312 T N -1.671 112.655 114.554 -0.381 0.000 5.975 312 T HA -0.163 4.187 4.350 0.001 0.000 0.273 312 T C -0.153 174.534 174.700 -0.022 0.000 2.189 312 T CA 0.690 62.671 62.100 -0.199 0.000 3.660 312 T CB -2.902 65.867 68.868 -0.166 0.000 1.044 312 T HN 0.431 nan 8.240 nan 0.000 1.166 313 F N 1.887 121.796 119.950 -0.068 0.000 2.450 313 F HA 0.812 5.339 4.527 0.001 0.000 0.328 313 F C -1.983 173.763 175.800 -0.090 0.000 1.068 313 F CA -2.900 54.970 58.000 -0.216 0.000 1.007 313 F CB 0.067 38.929 39.000 -0.229 0.000 1.251 313 F HN -0.124 nan 8.300 nan 0.000 0.492 314 P HA 0.427 nan 4.420 nan 0.000 0.276 314 P C -1.167 176.321 177.300 0.315 0.000 1.244 314 P CA -0.048 63.084 63.100 0.054 0.000 0.801 314 P CB 0.661 32.312 31.700 -0.082 0.000 1.006 315 F N -2.877 117.098 119.950 0.042 0.000 2.770 315 F HA 0.651 5.178 4.527 0.001 0.000 0.313 315 F C -1.580 174.234 175.800 0.024 0.000 1.154 315 F CA -0.987 57.057 58.000 0.075 0.000 0.923 315 F CB 0.752 39.666 39.000 -0.144 0.000 1.301 315 F HN 0.241 nan 8.300 nan 0.000 0.449 316 S N 1.452 117.239 115.700 0.147 0.000 2.614 316 S HA 0.586 5.057 4.470 0.001 0.000 0.288 316 S C -0.058 174.631 174.600 0.148 0.000 1.137 316 S CA -0.749 57.477 58.200 0.042 0.000 0.992 316 S CB 1.221 64.462 63.200 0.069 0.000 1.026 316 S HN 0.838 nan 8.310 nan 0.000 0.486 317 L N 3.710 125.005 121.223 0.120 0.000 2.270 317 L HA 0.299 4.640 4.340 0.001 0.000 0.210 317 L C 1.625 178.547 176.870 0.086 0.000 1.104 317 L CA 0.787 55.690 54.840 0.105 0.000 0.804 317 L CB -0.465 41.653 42.059 0.099 0.000 0.937 317 L HN 0.717 nan 8.230 nan 0.000 0.450 318 G N -0.875 107.971 108.800 0.078 0.000 3.175 318 G HA2 0.523 4.483 3.960 0.001 0.000 0.153 318 G HA3 0.523 4.483 3.960 0.001 0.000 0.153 318 G C -0.378 174.578 174.900 0.093 0.000 1.216 318 G CA -0.683 44.462 45.100 0.077 0.000 0.943 318 G HN -0.131 nan 8.290 nan 0.000 0.611 319 L N 0.000 121.274 121.223 0.085 0.000 2.949 319 L HA 0.000 4.340 4.340 0.001 0.000 0.249 319 L CA 0.000 54.904 54.840 0.107 0.000 0.813 319 L CB 0.000 42.127 42.059 0.113 0.000 0.961 319 L HN 0.000 nan 8.230 nan 0.000 0.502