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 3fve_1_A DATA FIRST_RESID 0 DATA SEQUENCE HMIFAKGHGT QNDFVLLPDV DAELVLTAAR VAALCDRRKG LGADGVLRVT DATA SEQUENCE TAGAAQAVGV LDSLPEGVRV TDWYMDYRNA DGSAAQMCGN GVRVFAHYLR DATA SEQUENCE ASGLEVRDEF VVGSLAGPRP VTCHHVEAAY ADVSVDMGKA NRLGAGEAVX DATA SEQUENCE XXXXFHGLAV DVGNPHLACV DSQLTVDGLA ALDVGXXVSF DGAQFPDGVN DATA SEQUENCE VEVLTAPVDG AVWMRVHERG VGETRSCGTG TVAAAVAALA AVGSPTGTLT DATA SEQUENCE VHVPGGEVVV TVTDATSFLR GPSVLVARGD LADDWWNAMG 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.315 175.328 -0.021 0.000 0.993 0 H CA 0.000 56.051 56.048 0.006 0.000 1.023 0 H CB 0.000 29.766 29.762 0.007 0.000 1.292 1 M N 2.062 121.650 119.600 -0.021 0.000 2.046 1 M HA 0.498 4.978 4.480 -0.000 0.000 0.309 1 M C -0.775 175.520 176.300 -0.008 0.000 0.935 1 M CA -0.545 54.704 55.300 -0.086 0.000 0.915 1 M CB 1.122 33.607 32.600 -0.191 0.000 1.474 1 M HN 0.415 nan 8.290 nan 0.000 0.415 2 I N 4.988 125.541 120.570 -0.030 0.000 2.588 2 I HA 0.234 4.403 4.170 -0.000 0.000 0.283 2 I C -0.363 175.778 176.117 0.040 0.000 1.119 2 I CA 0.036 61.326 61.300 -0.016 0.000 1.419 2 I CB 0.315 38.290 38.000 -0.041 0.000 1.394 2 I HN 0.537 nan 8.210 nan 0.000 0.562 3 F N 4.602 124.492 119.950 -0.099 0.000 2.643 3 F HA 0.920 5.447 4.527 -0.000 0.000 0.314 3 F C -1.004 174.716 175.800 -0.133 0.000 1.096 3 F CA -0.883 57.036 58.000 -0.134 0.000 0.953 3 F CB 1.401 40.340 39.000 -0.102 0.000 1.345 3 F HN 0.427 nan 8.300 nan 0.000 0.468 4 A N 2.070 124.809 122.820 -0.134 0.000 2.498 4 A HA 0.740 5.060 4.320 -0.000 0.000 0.298 4 A C -1.684 175.971 177.584 0.119 0.000 1.075 4 A CA -0.938 50.986 52.037 -0.187 0.000 0.714 4 A CB 2.038 20.889 19.000 -0.248 0.000 1.299 4 A HN 0.708 nan 8.150 nan 0.000 0.407 5 K N 0.808 121.278 120.400 0.115 0.000 2.323 5 K HA 0.649 4.969 4.320 -0.000 0.000 0.259 5 K C -0.289 176.349 176.600 0.062 0.000 0.947 5 K CA -0.029 56.339 56.287 0.135 0.000 0.819 5 K CB 1.617 34.224 32.500 0.179 0.000 1.109 5 K HN 1.100 nan 8.250 nan 0.000 0.429 6 G N 1.847 110.703 108.800 0.093 0.000 2.766 6 G HA2 0.644 4.604 3.960 -0.000 0.000 0.288 6 G HA3 0.644 4.604 3.960 -0.000 0.000 0.288 6 G C -1.576 173.444 174.900 0.200 0.000 1.408 6 G CA -0.577 44.567 45.100 0.073 0.000 0.852 6 G HN 0.782 nan 8.290 nan 0.000 0.487 7 H N -3.047 116.121 119.070 0.163 0.000 3.042 7 H HA 0.756 5.312 4.556 -0.000 0.000 0.346 7 H C 0.314 175.770 175.328 0.212 0.000 1.294 7 H CA -0.293 55.853 56.048 0.163 0.000 1.141 7 H CB 1.173 30.964 29.762 0.050 0.000 1.872 7 H HN 0.887 nan 8.280 nan 0.000 0.541 8 G N 0.045 109.077 108.800 0.385 0.000 3.329 8 G HA2 0.172 4.131 3.960 -0.000 0.000 0.180 8 G HA3 0.172 4.131 3.960 -0.000 0.000 0.180 8 G C 0.527 175.621 174.900 0.323 0.000 1.640 8 G CA 0.092 45.372 45.100 0.299 0.000 1.018 8 G HN 0.639 nan 8.290 nan 0.000 0.581 9 T N -0.465 114.214 114.554 0.208 0.000 2.708 9 T HA -0.058 4.292 4.350 -0.000 0.000 0.266 9 T C 2.028 176.796 174.700 0.114 0.000 1.037 9 T CA 2.091 64.277 62.100 0.144 0.000 1.146 9 T CB -0.087 68.831 68.868 0.082 0.000 0.865 9 T HN 0.453 nan 8.240 nan 0.000 0.435 10 Q N -0.463 119.392 119.800 0.093 0.000 2.477 10 Q HA 0.180 4.520 4.340 -0.000 0.000 0.197 10 Q C -0.428 175.552 176.000 -0.033 0.000 0.706 10 Q CA -0.233 55.577 55.803 0.012 0.000 0.900 10 Q CB 0.425 29.170 28.738 0.011 0.000 1.285 10 Q HN 0.155 nan 8.270 nan 0.000 0.504 11 N N 2.937 121.618 118.700 -0.032 0.000 2.458 11 N HA 0.045 4.785 4.740 -0.000 0.000 0.258 11 N C -1.036 174.241 175.510 -0.389 0.000 1.219 11 N CA 0.748 53.658 53.050 -0.233 0.000 0.902 11 N CB 0.527 38.870 38.487 -0.239 0.000 1.076 11 N HN 0.418 nan 8.380 nan 0.000 0.455 12 D N 0.432 120.502 120.400 -0.550 0.000 2.342 12 D HA 0.538 5.178 4.640 -0.000 0.000 0.243 12 D C -0.911 174.972 176.300 -0.695 0.000 1.019 12 D CA -0.393 53.362 54.000 -0.408 0.000 0.864 12 D CB 0.774 41.495 40.800 -0.131 0.000 1.315 12 D HN 0.257 nan 8.370 nan 0.000 0.468 13 F N -0.243 119.729 119.950 0.038 0.000 2.578 13 F HA 0.387 4.913 4.527 -0.000 0.000 0.311 13 F C -0.214 175.574 175.800 -0.021 0.000 1.094 13 F CA -1.258 56.728 58.000 -0.022 0.000 0.923 13 F CB 2.416 41.393 39.000 -0.039 0.000 1.230 13 F HN 0.036 nan 8.300 nan 0.000 0.450 14 V N 4.555 124.558 119.914 0.148 0.000 2.407 14 V HA 0.354 4.474 4.120 -0.000 0.000 0.278 14 V C -0.255 175.865 176.094 0.042 0.000 1.037 14 V CA -0.656 61.699 62.300 0.093 0.000 0.900 14 V CB 1.240 33.096 31.823 0.055 0.000 0.983 14 V HN 0.435 nan 8.190 nan 0.000 0.459 15 L N 6.351 127.544 121.223 -0.050 0.000 2.309 15 L HA 0.586 4.926 4.340 -0.000 0.000 0.282 15 L C -0.387 176.369 176.870 -0.190 0.000 1.036 15 L CA -0.278 54.428 54.840 -0.224 0.000 0.806 15 L CB 1.518 43.196 42.059 -0.636 0.000 1.220 15 L HN 0.505 nan 8.230 nan 0.000 0.429 16 L N 5.430 126.575 121.223 -0.131 0.000 2.345 16 L HA 0.385 4.725 4.340 -0.000 0.000 0.274 16 L C -2.227 174.604 176.870 -0.064 0.000 0.999 16 L CA -1.717 53.075 54.840 -0.081 0.000 0.849 16 L CB 2.033 44.074 42.059 -0.031 0.000 1.220 16 L HN 0.331 nan 8.230 nan 0.000 0.422 17 P HA 0.093 nan 4.420 nan 0.000 0.271 17 P C -0.843 176.483 177.300 0.043 0.000 1.226 17 P CA 0.136 63.259 63.100 0.039 0.000 0.765 17 P CB 1.458 33.219 31.700 0.100 0.000 0.835 18 D N 2.926 123.383 120.400 0.094 0.000 3.250 18 D HA 0.039 4.679 4.640 -0.000 0.000 0.252 18 D C 0.931 177.316 176.300 0.143 0.000 1.342 18 D CA -0.304 53.750 54.000 0.090 0.000 0.807 18 D CB -0.077 40.770 40.800 0.078 0.000 1.449 18 D HN -0.148 nan 8.370 nan 0.000 0.610 19 V N 0.730 120.738 119.914 0.156 0.000 2.324 19 V HA -0.176 3.944 4.120 -0.000 0.000 0.250 19 V C 1.376 177.544 176.094 0.124 0.000 1.060 19 V CA 1.834 64.251 62.300 0.195 0.000 1.042 19 V CB -0.087 31.848 31.823 0.186 0.000 0.650 19 V HN 0.438 nan 8.190 nan 0.000 0.450 20 D N -0.497 119.954 120.400 0.085 0.000 2.328 20 D HA 0.337 4.977 4.640 -0.000 0.000 0.221 20 D C 1.198 177.536 176.300 0.065 0.000 1.072 20 D CA 0.839 54.873 54.000 0.058 0.000 0.850 20 D CB 0.111 40.934 40.800 0.038 0.000 0.922 20 D HN 0.440 nan 8.370 nan 0.000 0.516 21 A N 0.984 123.858 122.820 0.090 0.000 2.739 21 A HA -0.290 4.030 4.320 -0.000 0.000 0.296 21 A C 1.256 178.889 177.584 0.081 0.000 1.488 21 A CA 0.922 53.017 52.037 0.097 0.000 0.746 21 A CB -2.288 16.768 19.000 0.094 0.000 1.047 21 A HN 0.330 nan 8.150 nan 0.000 0.477 22 E N -1.238 119.005 120.200 0.072 0.000 2.230 22 E HA 0.097 4.447 4.350 -0.000 0.000 0.192 22 E C 0.452 177.108 176.600 0.093 0.000 0.987 22 E CA 0.063 56.504 56.400 0.067 0.000 0.841 22 E CB 0.044 29.772 29.700 0.047 0.000 0.783 22 E HN 0.651 nan 8.360 nan 0.000 0.481 23 L N 1.161 122.446 121.223 0.103 0.000 2.456 23 L HA 0.019 4.359 4.340 -0.000 0.000 0.272 23 L C -0.274 176.733 176.870 0.228 0.000 1.189 23 L CA 0.245 55.192 54.840 0.179 0.000 0.846 23 L CB 1.040 43.181 42.059 0.135 0.000 1.111 23 L HN -0.154 nan 8.230 nan 0.000 0.475 24 V N 5.582 125.679 119.914 0.306 0.000 2.304 24 V HA 0.241 4.361 4.120 -0.000 0.000 0.269 24 V C 0.402 176.619 176.094 0.205 0.000 1.036 24 V CA -0.501 61.919 62.300 0.200 0.000 0.840 24 V CB 0.722 32.619 31.823 0.124 0.000 1.036 24 V HN 0.448 nan 8.190 nan 0.000 0.466 25 L N 5.859 127.189 121.223 0.178 0.000 2.399 25 L HA 0.223 4.563 4.340 -0.000 0.000 0.257 25 L C 1.209 178.102 176.870 0.039 0.000 1.236 25 L CA -0.108 54.820 54.840 0.146 0.000 1.144 25 L CB 0.172 42.338 42.059 0.178 0.000 1.379 25 L HN 0.818 nan 8.230 nan 0.000 0.414 26 T N -2.003 112.521 114.554 -0.050 0.000 2.860 26 T HA 0.256 4.605 4.350 -0.000 0.000 0.299 26 T C 1.440 176.098 174.700 -0.070 0.000 1.045 26 T CA -0.048 62.009 62.100 -0.072 0.000 1.071 26 T CB 1.839 70.631 68.868 -0.127 0.000 0.985 26 T HN 0.441 nan 8.240 nan 0.000 0.537 27 A N 1.981 124.772 122.820 -0.048 0.000 1.908 27 A HA 0.111 4.431 4.320 -0.000 0.000 0.218 27 A C 2.679 180.224 177.584 -0.066 0.000 1.181 27 A CA 1.952 53.968 52.037 -0.035 0.000 0.627 27 A CB -1.546 17.440 19.000 -0.022 0.000 0.818 27 A HN 1.306 nan 8.150 nan 0.000 0.445 28 A N -0.627 122.130 122.820 -0.104 0.000 1.972 28 A HA -0.137 4.182 4.320 -0.000 0.000 0.219 28 A C 2.262 179.723 177.584 -0.205 0.000 1.169 28 A CA 1.397 53.350 52.037 -0.140 0.000 0.635 28 A CB -0.426 18.480 19.000 -0.156 0.000 0.810 28 A HN 0.535 nan 8.150 nan 0.000 0.446 29 R N -0.722 119.615 120.500 -0.273 0.000 2.075 29 R HA -0.061 4.279 4.340 -0.000 0.000 0.232 29 R C 2.073 178.263 176.300 -0.183 0.000 1.126 29 R CA 1.422 57.280 56.100 -0.403 0.000 0.963 29 R CB -0.566 29.320 30.300 -0.690 0.000 0.858 29 R HN 0.404 nan 8.270 nan 0.000 0.435 30 V N 1.117 120.985 119.914 -0.076 0.000 2.343 30 V HA -0.249 3.870 4.120 -0.000 0.000 0.247 30 V C 2.477 178.581 176.094 0.015 0.000 1.051 30 V CA 2.016 64.327 62.300 0.019 0.000 1.036 30 V CB -0.688 31.156 31.823 0.035 0.000 0.654 30 V HN 0.391 nan 8.190 nan 0.000 0.451 31 A N -0.173 122.636 122.820 -0.019 0.000 1.898 31 A HA -0.068 4.251 4.320 -0.000 0.000 0.216 31 A C 2.394 179.980 177.584 0.004 0.000 1.181 31 A CA 1.975 54.006 52.037 -0.009 0.000 0.620 31 A CB -0.695 18.289 19.000 -0.027 0.000 0.819 31 A HN 0.564 nan 8.150 nan 0.000 0.442 32 A N -0.861 121.944 122.820 -0.026 0.000 1.930 32 A HA 0.043 4.363 4.320 -0.000 0.000 0.217 32 A C 2.048 179.750 177.584 0.197 0.000 1.175 32 A CA 1.584 53.631 52.037 0.017 0.000 0.627 32 A CB -0.483 18.412 19.000 -0.175 0.000 0.815 32 A HN 0.509 nan 8.150 nan 0.000 0.443 33 L N -0.660 120.683 121.223 0.199 0.000 2.156 33 L HA -0.078 4.262 4.340 -0.000 0.000 0.208 33 L C 2.148 179.094 176.870 0.126 0.000 1.095 33 L CA 1.643 56.650 54.840 0.278 0.000 0.770 33 L CB -0.583 41.641 42.059 0.274 0.000 0.914 33 L HN 0.472 nan 8.230 nan 0.000 0.439 34 C N -0.909 118.440 119.300 0.080 0.000 2.563 34 C HA 0.073 4.533 4.460 -0.000 0.000 0.268 34 C C 1.044 176.050 174.990 0.026 0.000 1.365 34 C CA -0.840 58.200 59.018 0.036 0.000 1.754 34 C CB -0.789 26.965 27.740 0.024 0.000 1.932 34 C HN 0.426 nan 8.230 nan 0.000 0.536 35 D N 1.218 121.646 120.400 0.047 0.000 2.450 35 D HA -0.010 4.630 4.640 -0.000 0.000 0.247 35 D C 1.013 177.328 176.300 0.025 0.000 1.162 35 D CA 0.234 54.255 54.000 0.037 0.000 0.879 35 D CB 0.607 41.438 40.800 0.053 0.000 1.163 35 D HN 0.402 nan 8.370 nan 0.000 0.472 36 R N 3.389 123.892 120.500 0.006 0.000 2.148 36 R HA -0.048 4.292 4.340 -0.000 0.000 0.227 36 R C 1.637 177.932 176.300 -0.008 0.000 1.103 36 R CA 0.554 56.649 56.100 -0.008 0.000 0.983 36 R CB 0.286 30.578 30.300 -0.014 0.000 0.874 36 R HN 0.381 nan 8.270 nan 0.000 0.451 37 R N 0.645 121.149 120.500 0.006 0.000 2.103 37 R HA 0.115 4.455 4.340 -0.000 0.000 0.212 37 R C 1.837 178.153 176.300 0.026 0.000 1.107 37 R CA 0.735 56.840 56.100 0.008 0.000 1.025 37 R CB 0.001 30.308 30.300 0.013 0.000 0.929 37 R HN 0.107 nan 8.270 nan 0.000 0.456 38 K N -0.122 120.316 120.400 0.064 0.000 2.314 38 K HA 0.090 4.409 4.320 -0.000 0.000 0.198 38 K C 1.391 178.131 176.600 0.234 0.000 1.045 38 K CA 0.853 57.222 56.287 0.137 0.000 0.988 38 K CB 0.444 33.026 32.500 0.137 0.000 0.783 38 K HN 0.159 nan 8.250 nan 0.000 0.484 39 G N -0.199 108.691 108.800 0.149 0.000 3.364 39 G HA2 0.186 4.146 3.960 -0.000 0.000 0.191 39 G HA3 0.186 4.146 3.960 -0.000 0.000 0.191 39 G C 0.054 174.882 174.900 -0.120 0.000 1.352 39 G CA -0.378 44.791 45.100 0.115 0.000 0.758 39 G HN 0.002 nan 8.290 nan 0.000 0.730 40 L N 0.146 121.307 121.223 -0.104 0.000 2.717 40 L HA 0.518 4.858 4.340 -0.000 0.000 0.239 40 L C 1.044 177.867 176.870 -0.079 0.000 1.086 40 L CA 1.133 55.875 54.840 -0.163 0.000 0.897 40 L CB 0.177 42.073 42.059 -0.271 0.000 1.214 40 L HN 1.214 nan 8.230 nan 0.000 0.508 41 G N 0.329 109.106 108.800 -0.038 0.000 3.402 41 G HA2 0.375 4.334 3.960 -0.000 0.000 0.686 41 G HA3 0.375 4.334 3.960 -0.000 0.000 0.686 41 G C -0.403 174.476 174.900 -0.035 0.000 0.983 41 G CA -0.036 45.047 45.100 -0.028 0.000 0.821 41 G HN 0.835 nan 8.290 nan 0.000 0.500 42 A N 2.000 124.797 122.820 -0.039 0.000 2.601 42 A HA 0.805 5.125 4.320 -0.000 0.000 0.291 42 A C 0.482 178.011 177.584 -0.091 0.000 1.075 42 A CA 0.377 52.370 52.037 -0.073 0.000 0.671 42 A CB 0.825 19.800 19.000 -0.042 0.000 1.277 42 A HN 0.467 nan 8.150 nan 0.000 0.417 43 D N -0.050 120.242 120.400 -0.181 0.000 2.234 43 D HA 0.289 4.929 4.640 -0.000 0.000 0.205 43 D C 0.875 177.148 176.300 -0.046 0.000 0.962 43 D CA 2.085 56.004 54.000 -0.135 0.000 0.855 43 D CB 0.566 41.236 40.800 -0.217 0.000 0.951 43 D HN 0.940 nan 8.370 nan 0.000 0.500 44 G N -0.751 108.012 108.800 -0.063 0.000 2.623 44 G HA2 0.438 4.398 3.960 -0.000 0.000 0.290 44 G HA3 0.438 4.398 3.960 -0.000 0.000 0.290 44 G C -1.631 173.262 174.900 -0.012 0.000 1.437 44 G CA -0.511 44.570 45.100 -0.031 0.000 0.798 44 G HN -0.077 nan 8.290 nan 0.000 0.488 45 V N 0.543 120.404 119.914 -0.089 0.000 2.483 45 V HA 0.559 4.679 4.120 -0.000 0.000 0.295 45 V C -0.182 175.828 176.094 -0.140 0.000 1.035 45 V CA -0.577 61.702 62.300 -0.035 0.000 0.896 45 V CB 1.427 33.277 31.823 0.045 0.000 0.986 45 V HN 0.559 nan 8.190 nan 0.000 0.447 46 L N 5.464 126.639 121.223 -0.080 0.000 2.324 46 L HA 0.551 4.891 4.340 -0.000 0.000 0.274 46 L C 0.222 177.126 176.870 0.056 0.000 1.012 46 L CA -0.376 54.428 54.840 -0.061 0.000 0.859 46 L CB 1.053 43.077 42.059 -0.058 0.000 1.224 46 L HN 0.528 nan 8.230 nan 0.000 0.429 47 R N 3.033 123.592 120.500 0.099 0.000 2.216 47 R HA 0.335 4.675 4.340 -0.000 0.000 0.332 47 R C -0.970 175.489 176.300 0.265 0.000 1.056 47 R CA -0.440 55.748 56.100 0.146 0.000 0.901 47 R CB 1.276 31.668 30.300 0.154 0.000 1.039 47 R HN 0.344 nan 8.270 nan 0.000 0.456 48 V N 5.146 125.211 119.914 0.252 0.000 2.389 48 V HA 0.213 4.332 4.120 -0.000 0.000 0.264 48 V C 0.782 177.100 176.094 0.373 0.000 1.049 48 V CA -0.034 62.480 62.300 0.357 0.000 0.932 48 V CB 0.842 32.697 31.823 0.054 0.000 1.011 48 V HN 0.860 nan 8.190 nan 0.000 0.475 49 T N 3.053 117.912 114.554 0.509 0.000 2.618 49 T HA 0.649 4.999 4.350 -0.000 0.000 0.293 49 T C -0.278 174.718 174.700 0.493 0.000 1.093 49 T CA 0.237 62.597 62.100 0.434 0.000 1.061 49 T CB 2.126 71.180 68.868 0.309 0.000 1.498 49 T HN 0.787 nan 8.240 nan 0.000 0.494 50 T N -0.557 114.156 114.554 0.265 0.000 2.932 50 T HA 0.735 5.084 4.350 -0.000 0.000 0.289 50 T C 1.466 176.215 174.700 0.083 0.000 1.039 50 T CA -0.060 62.128 62.100 0.147 0.000 1.024 50 T CB 1.284 70.101 68.868 -0.085 0.000 1.090 50 T HN 0.774 nan 8.240 nan 0.000 0.496 51 A N 1.576 124.414 122.820 0.030 0.000 1.940 51 A HA 0.141 4.461 4.320 -0.000 0.000 0.219 51 A C 2.350 179.825 177.584 -0.181 0.000 1.176 51 A CA 1.993 53.914 52.037 -0.193 0.000 0.631 51 A CB -1.623 17.312 19.000 -0.108 0.000 0.814 51 A HN 1.145 nan 8.150 nan 0.000 0.446 52 G N -0.777 107.964 108.800 -0.098 0.000 2.408 52 G HA2 0.057 4.017 3.960 -0.000 0.000 0.217 52 G HA3 0.057 4.017 3.960 -0.000 0.000 0.217 52 G C 1.703 176.564 174.900 -0.065 0.000 1.150 52 G CA 1.288 46.340 45.100 -0.080 0.000 0.776 52 G HN 0.791 nan 8.290 nan 0.000 0.542 53 A N 1.062 123.855 122.820 -0.044 0.000 1.930 53 A HA 0.357 4.677 4.320 -0.000 0.000 0.217 53 A C 2.766 180.340 177.584 -0.017 0.000 1.175 53 A CA 2.010 54.039 52.037 -0.014 0.000 0.627 53 A CB -0.620 18.392 19.000 0.021 0.000 0.815 53 A HN 0.682 nan 8.150 nan 0.000 0.443 54 A N 0.226 123.012 122.820 -0.056 0.000 1.898 54 A HA -0.188 4.132 4.320 -0.000 0.000 0.216 54 A C 2.210 179.733 177.584 -0.101 0.000 1.181 54 A CA 1.734 53.719 52.037 -0.085 0.000 0.620 54 A CB -0.606 18.237 19.000 -0.260 0.000 0.819 54 A HN 0.769 nan 8.150 nan 0.000 0.442 55 Q N -0.679 119.044 119.800 -0.130 0.000 2.230 55 Q HA 0.128 4.468 4.340 -0.000 0.000 0.202 55 Q C 1.861 177.831 176.000 -0.050 0.000 0.963 55 Q CA 1.360 57.107 55.803 -0.094 0.000 0.866 55 Q CB -0.376 28.300 28.738 -0.103 0.000 0.931 55 Q HN 0.456 nan 8.270 nan 0.000 0.452 56 A N 0.663 123.460 122.820 -0.039 0.000 1.968 56 A HA -0.005 4.315 4.320 -0.000 0.000 0.217 56 A C 2.011 179.591 177.584 -0.007 0.000 1.169 56 A CA 1.131 53.155 52.037 -0.020 0.000 0.638 56 A CB -0.259 18.731 19.000 -0.016 0.000 0.812 56 A HN 0.293 nan 8.150 nan 0.000 0.446 57 V N -1.108 118.806 119.914 -0.001 0.000 3.647 57 V HA 0.376 4.496 4.120 -0.000 0.000 0.279 57 V C 1.480 177.584 176.094 0.017 0.000 1.314 57 V CA 1.268 63.577 62.300 0.016 0.000 1.125 57 V CB -0.201 31.641 31.823 0.033 0.000 0.907 57 V HN 1.091 nan 8.190 nan 0.000 0.434 58 G N -0.559 108.243 108.800 0.004 0.000 2.213 58 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.236 58 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.236 58 G C 0.824 175.731 174.900 0.012 0.000 0.991 58 G CA 0.496 45.600 45.100 0.007 0.000 0.629 58 G HN 0.344 nan 8.290 nan 0.000 0.517 59 V N -0.154 119.771 119.914 0.018 0.000 2.407 59 V HA 0.136 4.256 4.120 -0.000 0.000 0.248 59 V C 1.323 177.427 176.094 0.017 0.000 1.055 59 V CA 1.997 64.321 62.300 0.040 0.000 1.049 59 V CB -0.184 31.684 31.823 0.075 0.000 0.662 59 V HN 0.387 nan 8.190 nan 0.000 0.455 60 L N -0.291 120.906 121.223 -0.042 0.000 2.346 60 L HA 0.561 4.901 4.340 -0.000 0.000 0.276 60 L C 0.549 177.389 176.870 -0.049 0.000 1.006 60 L CA 0.848 55.645 54.840 -0.072 0.000 0.817 60 L CB 1.184 43.118 42.059 -0.208 0.000 1.272 60 L HN 0.212 nan 8.230 nan 0.000 0.421 61 D N 1.204 121.587 120.400 -0.029 0.000 2.191 61 D HA 0.177 4.817 4.640 -0.000 0.000 0.221 61 D C 0.720 177.002 176.300 -0.030 0.000 1.006 61 D CA 1.168 55.156 54.000 -0.021 0.000 0.910 61 D CB -0.171 40.624 40.800 -0.008 0.000 1.031 61 D HN 0.682 nan 8.370 nan 0.000 0.447 62 S N -1.352 114.333 115.700 -0.025 0.000 2.739 62 S HA 0.644 5.114 4.470 -0.000 0.000 0.306 62 S C -0.276 174.303 174.600 -0.035 0.000 1.115 62 S CA -0.702 57.481 58.200 -0.028 0.000 0.985 62 S CB 1.374 64.565 63.200 -0.016 0.000 1.133 62 S HN 0.416 nan 8.310 nan 0.000 0.541 63 L N 1.593 122.796 121.223 -0.034 0.000 2.349 63 L HA 0.400 4.740 4.340 -0.000 0.000 0.275 63 L C -2.197 174.671 176.870 -0.005 0.000 1.115 63 L CA -1.881 52.940 54.840 -0.032 0.000 0.820 63 L CB -0.092 41.949 42.059 -0.030 0.000 1.135 63 L HN 0.493 nan 8.230 nan 0.000 0.445 64 P HA 0.114 nan 4.420 nan 0.000 0.268 64 P C -0.189 177.125 177.300 0.023 0.000 1.205 64 P CA -0.174 62.943 63.100 0.029 0.000 0.771 64 P CB 0.367 32.102 31.700 0.058 0.000 0.858 65 E N 1.572 121.782 120.200 0.016 0.000 2.694 65 E HA 0.307 4.657 4.350 -0.000 0.000 0.250 65 E C 1.345 177.956 176.600 0.018 0.000 0.963 65 E CA 0.423 56.830 56.400 0.013 0.000 0.949 65 E CB -1.257 28.448 29.700 0.009 0.000 0.911 65 E HN 0.930 nan 8.360 nan 0.000 0.500 66 G N 0.689 109.501 108.800 0.019 0.000 2.176 66 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.232 66 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.232 66 G C 0.342 175.264 174.900 0.037 0.000 0.986 66 G CA 0.087 45.202 45.100 0.024 0.000 0.643 66 G HN 1.443 nan 8.290 nan 0.000 0.522 67 V N 2.045 121.983 119.914 0.040 0.000 2.357 67 V HA 0.526 4.645 4.120 -0.000 0.000 0.284 67 V C 0.842 176.955 176.094 0.032 0.000 1.018 67 V CA -0.860 61.475 62.300 0.057 0.000 0.841 67 V CB 1.196 33.072 31.823 0.088 0.000 0.991 67 V HN 0.405 nan 8.190 nan 0.000 0.437 68 R N 2.639 123.157 120.500 0.031 0.000 2.560 68 R HA 0.315 4.654 4.340 -0.000 0.000 0.270 68 R C 1.141 177.434 176.300 -0.011 0.000 1.074 68 R CA -0.561 55.543 56.100 0.006 0.000 1.140 68 R CB 1.013 31.315 30.300 0.002 0.000 1.073 68 R HN 0.467 nan 8.270 nan 0.000 0.527 69 V N 1.313 121.209 119.914 -0.030 0.000 2.688 69 V HA -0.216 3.904 4.120 -0.000 0.000 0.256 69 V C 1.819 177.874 176.094 -0.064 0.000 1.084 69 V CA 2.562 64.833 62.300 -0.049 0.000 1.103 69 V CB -0.437 31.358 31.823 -0.046 0.000 0.688 69 V HN 1.042 nan 8.190 nan 0.000 0.480 70 T N -3.831 110.682 114.554 -0.069 0.000 3.081 70 T HA 0.080 4.429 4.350 -0.000 0.000 0.250 70 T C 0.578 175.180 174.700 -0.164 0.000 1.100 70 T CA -0.272 61.755 62.100 -0.122 0.000 1.038 70 T CB -0.217 68.583 68.868 -0.114 0.000 0.962 70 T HN 0.351 nan 8.240 nan 0.000 0.516 71 D N 1.447 121.808 120.400 -0.065 0.000 2.414 71 D HA 0.106 4.746 4.640 -0.000 0.000 0.242 71 D C -0.240 176.083 176.300 0.040 0.000 1.129 71 D CA -0.264 53.738 54.000 0.004 0.000 0.885 71 D CB 0.523 41.395 40.800 0.120 0.000 1.198 71 D HN 0.439 nan 8.370 nan 0.000 0.437 72 W N 1.475 122.892 121.300 0.195 0.000 2.314 72 W HA -0.009 4.651 4.660 -0.000 0.000 0.339 72 W C 0.229 176.941 176.519 0.323 0.000 1.293 72 W CA -0.196 57.314 57.345 0.276 0.000 1.288 72 W CB 0.159 29.819 29.460 0.334 0.000 1.186 72 W HN 0.272 nan 8.180 nan 0.000 0.566 73 Y N 5.031 125.620 120.300 0.482 0.000 2.346 73 Y HA 0.326 4.876 4.550 -0.000 0.000 0.332 73 Y C -0.328 175.631 175.900 0.099 0.000 0.985 73 Y CA -1.898 56.327 58.100 0.209 0.000 1.112 73 Y CB 1.095 39.643 38.460 0.147 0.000 1.170 73 Y HN 0.346 nan 8.280 nan 0.000 0.447 74 M N 6.353 125.398 119.600 -0.924 0.000 2.319 74 M HA 0.179 4.659 4.480 -0.000 0.000 0.343 74 M C -0.867 174.945 176.300 -0.814 0.000 1.364 74 M CA -0.119 54.536 55.300 -1.074 0.000 1.292 74 M CB -0.088 31.653 32.600 -1.430 0.000 1.432 74 M HN 0.751 nan 8.290 nan 0.000 0.448 75 D N 4.788 125.000 120.400 -0.314 0.000 2.435 75 D HA 0.017 4.657 4.640 -0.000 0.000 0.230 75 D C -1.500 174.827 176.300 0.045 0.000 1.215 75 D CA 0.189 54.186 54.000 -0.005 0.000 0.947 75 D CB -0.121 40.844 40.800 0.275 0.000 1.048 75 D HN 0.577 nan 8.370 nan 0.000 0.512 76 Y N 4.298 124.534 120.300 -0.106 0.000 2.327 76 Y HA 0.391 4.941 4.550 -0.000 0.000 0.336 76 Y C -0.244 175.673 175.900 0.029 0.000 1.035 76 Y CA -0.857 57.212 58.100 -0.050 0.000 1.165 76 Y CB 0.522 38.917 38.460 -0.108 0.000 1.181 76 Y HN 0.139 nan 8.280 nan 0.000 0.494 77 R N 5.039 125.619 120.500 0.133 0.000 2.480 77 R HA 0.245 4.585 4.340 -0.000 0.000 0.306 77 R C -1.060 175.346 176.300 0.177 0.000 0.958 77 R CA -1.036 55.182 56.100 0.198 0.000 0.861 77 R CB 1.191 31.558 30.300 0.111 0.000 1.171 77 R HN 0.851 nan 8.270 nan 0.000 0.445 78 N N 0.347 119.219 118.700 0.286 0.000 2.415 78 N HA 0.044 4.784 4.740 -0.000 0.000 0.248 78 N C 1.314 176.891 175.510 0.112 0.000 1.271 78 N CA 0.284 53.471 53.050 0.229 0.000 0.913 78 N CB 0.785 39.391 38.487 0.199 0.000 1.129 78 N HN 0.642 nan 8.380 nan 0.000 0.444 79 A N 1.431 124.298 122.820 0.080 0.000 1.958 79 A HA -0.220 4.099 4.320 -0.000 0.000 0.221 79 A C 1.062 178.669 177.584 0.037 0.000 1.178 79 A CA 1.843 53.907 52.037 0.044 0.000 0.642 79 A CB -0.508 18.508 19.000 0.028 0.000 0.816 79 A HN 0.876 nan 8.150 nan 0.000 0.453 80 D N -1.641 118.785 120.400 0.043 0.000 2.663 80 D HA 0.288 4.928 4.640 -0.000 0.000 0.243 80 D C 1.183 177.503 176.300 0.034 0.000 1.218 80 D CA 0.747 54.765 54.000 0.030 0.000 0.846 80 D CB -0.676 40.141 40.800 0.028 0.000 1.014 80 D HN 0.660 nan 8.370 nan 0.000 0.476 81 G N 0.661 109.485 108.800 0.039 0.000 2.530 81 G HA2 -0.390 3.569 3.960 -0.000 0.000 0.247 81 G HA3 -0.390 3.569 3.960 -0.000 0.000 0.247 81 G C 0.598 175.536 174.900 0.063 0.000 1.067 81 G CA 0.660 45.784 45.100 0.041 0.000 0.650 81 G HN 0.684 nan 8.290 nan 0.000 0.531 82 S N 0.747 116.486 115.700 0.066 0.000 2.563 82 S HA 0.482 4.952 4.470 -0.000 0.000 0.269 82 S C 0.728 175.395 174.600 0.110 0.000 1.364 82 S CA 0.879 59.123 58.200 0.073 0.000 1.010 82 S CB 0.504 63.741 63.200 0.061 0.000 0.877 82 S HN 1.883 nan 8.310 nan 0.000 0.549 83 A N 2.463 125.340 122.820 0.095 0.000 2.312 83 A HA 0.752 5.072 4.320 -0.000 0.000 0.328 83 A C 0.589 178.210 177.584 0.062 0.000 1.158 83 A CA -0.245 51.861 52.037 0.115 0.000 0.821 83 A CB 0.509 19.566 19.000 0.096 0.000 1.170 83 A HN 1.950 nan 8.150 nan 0.000 0.490 84 A N 1.379 124.222 122.820 0.038 0.000 1.933 84 A HA 0.324 4.644 4.320 -0.000 0.000 0.334 84 A C 1.006 178.471 177.584 -0.198 0.000 1.084 84 A CA 1.297 53.184 52.037 -0.250 0.000 1.478 84 A CB -1.914 16.909 19.000 -0.295 0.000 0.670 84 A HN 2.051 nan 8.150 nan 0.000 0.273 85 Q N 1.823 121.527 119.800 -0.160 0.000 2.450 85 Q HA 0.255 4.595 4.340 -0.000 0.000 0.294 85 Q C 1.163 177.076 176.000 -0.145 0.000 1.129 85 Q CA 1.285 57.020 55.803 -0.112 0.000 0.970 85 Q CB -0.596 28.102 28.738 -0.067 0.000 1.294 85 Q HN 0.931 nan 8.270 nan 0.000 0.453 86 M N 0.274 119.816 119.600 -0.096 0.000 2.337 86 M HA -0.142 4.338 4.480 -0.000 0.000 0.261 86 M C 2.231 178.492 176.300 -0.065 0.000 1.067 86 M CA 1.572 56.824 55.300 -0.080 0.000 1.074 86 M CB -0.759 31.798 32.600 -0.071 0.000 1.395 86 M HN 0.840 nan 8.290 nan 0.000 0.431 87 C N 0.944 120.206 119.300 -0.063 0.000 2.397 87 C HA -0.177 4.282 4.460 -0.000 0.000 0.279 87 C C 2.116 177.086 174.990 -0.034 0.000 1.206 87 C CA 1.315 60.319 59.018 -0.023 0.000 1.818 87 C CB -1.951 25.779 27.740 -0.018 0.000 2.087 87 C HN 0.923 nan 8.230 nan 0.000 0.488 88 G N 0.243 108.988 108.800 -0.091 0.000 2.143 88 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.248 88 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.248 88 G C -0.223 174.640 174.900 -0.062 0.000 0.991 88 G CA 0.312 45.360 45.100 -0.087 0.000 0.689 88 G HN 0.555 nan 8.290 nan 0.000 0.522 89 N N 0.127 118.796 118.700 -0.051 0.000 2.503 89 N HA 0.508 5.248 4.740 -0.000 0.000 0.267 89 N C 1.408 176.967 175.510 0.082 0.000 1.214 89 N CA 1.202 54.306 53.050 0.091 0.000 0.959 89 N CB 1.087 39.728 38.487 0.256 0.000 1.142 89 N HN 1.228 nan 8.380 nan 0.000 0.455 90 G N -1.232 107.556 108.800 -0.021 0.000 2.254 90 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.225 90 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.225 90 G C 0.894 175.661 174.900 -0.221 0.000 1.003 90 G CA 0.269 45.084 45.100 -0.474 0.000 0.622 90 G HN 0.379 nan 8.290 nan 0.000 0.507 91 V N 1.183 121.049 119.914 -0.080 0.000 2.358 91 V HA -0.071 4.049 4.120 -0.000 0.000 0.246 91 V C 2.843 178.989 176.094 0.087 0.000 1.047 91 V CA 2.634 64.925 62.300 -0.015 0.000 1.035 91 V CB -0.505 31.293 31.823 -0.041 0.000 0.658 91 V HN 0.459 nan 8.190 nan 0.000 0.452 92 R N -0.238 120.302 120.500 0.067 0.000 2.070 92 R HA -0.128 4.212 4.340 -0.000 0.000 0.233 92 R C 2.287 178.675 176.300 0.146 0.000 1.137 92 R CA 1.691 57.849 56.100 0.096 0.000 0.945 92 R CB -0.584 29.774 30.300 0.097 0.000 0.845 92 R HN 0.403 nan 8.270 nan 0.000 0.430 93 V N 0.712 120.703 119.914 0.128 0.000 2.407 93 V HA -0.250 3.869 4.120 -0.000 0.000 0.248 93 V C 1.945 178.119 176.094 0.133 0.000 1.055 93 V CA 1.712 64.098 62.300 0.142 0.000 1.049 93 V CB -0.587 31.312 31.823 0.126 0.000 0.662 93 V HN 0.239 nan 8.190 nan 0.000 0.455 94 F N 1.470 121.386 119.950 -0.057 0.000 2.075 94 F HA -0.170 4.357 4.527 -0.000 0.000 0.297 94 F C 2.348 178.188 175.800 0.068 0.000 1.113 94 F CA 1.686 59.667 58.000 -0.031 0.000 1.218 94 F CB -0.540 38.413 39.000 -0.078 0.000 0.984 94 F HN 0.074 nan 8.300 nan 0.000 0.472 95 A N -0.600 122.403 122.820 0.304 0.000 1.883 95 A HA -0.304 4.016 4.320 -0.000 0.000 0.217 95 A C 2.259 179.971 177.584 0.214 0.000 1.186 95 A CA 2.005 54.219 52.037 0.296 0.000 0.624 95 A CB -1.678 17.428 19.000 0.176 0.000 0.822 95 A HN 0.721 nan 8.150 nan 0.000 0.444 96 H N -2.934 116.170 119.070 0.055 0.000 2.353 96 H HA -0.259 4.297 4.556 -0.000 0.000 0.298 96 H C 2.041 177.335 175.328 -0.056 0.000 1.103 96 H CA 2.010 58.064 56.048 0.010 0.000 1.293 96 H CB -0.203 29.572 29.762 0.022 0.000 1.372 96 H HN 0.598 nan 8.280 nan 0.000 0.501 97 Y N 0.626 120.803 120.300 -0.205 0.000 2.145 97 Y HA -0.227 4.323 4.550 -0.000 0.000 0.286 97 Y C 2.340 178.011 175.900 -0.383 0.000 1.145 97 Y CA 1.198 59.082 58.100 -0.359 0.000 1.148 97 Y CB -0.529 37.699 38.460 -0.387 0.000 0.981 97 Y HN 0.186 nan 8.280 nan 0.000 0.507 98 L N 0.477 121.394 121.223 -0.510 0.000 2.021 98 L HA -0.281 4.059 4.340 -0.000 0.000 0.215 98 L C 2.551 179.097 176.870 -0.541 0.000 1.074 98 L CA 1.767 56.187 54.840 -0.701 0.000 0.760 98 L CB -1.036 40.532 42.059 -0.819 0.000 0.889 98 L HN 0.174 nan 8.230 nan 0.000 0.433 99 R N -0.872 119.458 120.500 -0.285 0.000 2.062 99 R HA -0.010 4.330 4.340 -0.000 0.000 0.231 99 R C 2.142 178.319 176.300 -0.205 0.000 1.136 99 R CA 1.511 57.508 56.100 -0.173 0.000 0.948 99 R CB -1.200 29.103 30.300 0.005 0.000 0.845 99 R HN 0.414 nan 8.270 nan 0.000 0.430 100 A N 0.732 123.434 122.820 -0.197 0.000 2.015 100 A HA -0.123 4.197 4.320 -0.000 0.000 0.219 100 A C 2.060 179.450 177.584 -0.323 0.000 1.163 100 A CA 1.873 53.787 52.037 -0.205 0.000 0.646 100 A CB -0.394 18.496 19.000 -0.184 0.000 0.806 100 A HN 0.458 nan 8.150 nan 0.000 0.448 101 S N -2.071 113.313 115.700 -0.526 0.000 2.575 101 S HA 0.377 4.846 4.470 -0.000 0.000 0.215 101 S C 1.397 175.772 174.600 -0.376 0.000 0.966 101 S CA 1.048 58.919 58.200 -0.550 0.000 0.911 101 S CB -0.280 62.331 63.200 -0.981 0.000 0.780 101 S HN 1.881 nan 8.310 nan 0.000 0.514 102 G N 1.230 109.838 108.800 -0.321 0.000 2.148 102 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.254 102 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.254 102 G C 0.558 175.323 174.900 -0.225 0.000 0.981 102 G CA 0.533 45.497 45.100 -0.227 0.000 0.670 102 G HN 0.530 nan 8.290 nan 0.000 0.528 103 L N -0.786 120.236 121.223 -0.336 0.000 2.156 103 L HA 0.238 4.578 4.340 -0.000 0.000 0.208 103 L C 1.268 177.997 176.870 -0.234 0.000 1.095 103 L CA 1.491 56.157 54.840 -0.290 0.000 0.770 103 L CB 0.089 41.827 42.059 -0.534 0.000 0.914 103 L HN 0.365 nan 8.230 nan 0.000 0.439 104 E N -1.709 118.257 120.200 -0.390 0.000 2.256 104 E HA 0.249 4.598 4.350 -0.000 0.000 0.268 104 E C -0.030 176.424 176.600 -0.243 0.000 0.877 104 E CA -0.255 55.926 56.400 -0.365 0.000 0.757 104 E CB 2.196 31.377 29.700 -0.865 0.000 1.183 104 E HN -0.211 nan 8.360 nan 0.000 0.418 105 V N 3.762 123.598 119.914 -0.130 0.000 3.263 105 V HA 0.247 4.366 4.120 -0.000 0.000 0.248 105 V C 0.607 176.689 176.094 -0.019 0.000 1.145 105 V CA 0.498 62.757 62.300 -0.069 0.000 1.107 105 V CB -0.110 31.690 31.823 -0.040 0.000 0.797 105 V HN 0.520 nan 8.190 nan 0.000 0.467 106 R N 0.821 121.331 120.500 0.018 0.000 2.459 106 R HA 0.215 4.554 4.340 -0.000 0.000 0.281 106 R C 0.403 176.838 176.300 0.225 0.000 1.050 106 R CA -0.363 55.803 56.100 0.109 0.000 1.055 106 R CB 0.648 31.039 30.300 0.151 0.000 1.045 106 R HN 0.106 nan 8.270 nan 0.000 0.495 107 D N 1.454 121.946 120.400 0.153 0.000 2.289 107 D HA -0.038 4.601 4.640 -0.000 0.000 0.207 107 D C -0.396 175.945 176.300 0.067 0.000 0.966 107 D CA 1.194 55.265 54.000 0.118 0.000 0.868 107 D CB 0.376 41.179 40.800 0.006 0.000 0.943 107 D HN 0.437 nan 8.370 nan 0.000 0.514 108 E N 0.018 120.289 120.200 0.117 0.000 2.129 108 E HA 0.477 4.826 4.350 -0.000 0.000 0.268 108 E C -0.449 176.272 176.600 0.202 0.000 0.900 108 E CA -0.611 55.799 56.400 0.017 0.000 0.755 108 E CB 1.042 30.749 29.700 0.011 0.000 1.117 108 E HN 0.024 nan 8.360 nan 0.000 0.410 109 F N -0.836 119.153 119.950 0.064 0.000 2.831 109 F HA 0.719 5.246 4.527 -0.000 0.000 0.318 109 F C -1.395 174.483 175.800 0.129 0.000 1.174 109 F CA -1.462 56.606 58.000 0.115 0.000 0.918 109 F CB 0.749 39.850 39.000 0.169 0.000 1.364 109 F HN 0.067 nan 8.300 nan 0.000 0.475 110 V N 2.145 122.294 119.914 0.390 0.000 2.398 110 V HA 0.543 4.663 4.120 -0.000 0.000 0.286 110 V C -0.585 175.750 176.094 0.401 0.000 1.026 110 V CA -0.887 61.565 62.300 0.254 0.000 0.868 110 V CB 1.436 33.374 31.823 0.191 0.000 0.982 110 V HN 0.677 nan 8.190 nan 0.000 0.443 111 V N 4.430 124.500 119.914 0.261 0.000 2.364 111 V HA 0.534 4.654 4.120 -0.000 0.000 0.272 111 V C 0.957 177.124 176.094 0.122 0.000 1.036 111 V CA -0.204 62.257 62.300 0.269 0.000 0.880 111 V CB 1.324 33.236 31.823 0.149 0.000 0.991 111 V HN 0.985 nan 8.190 nan 0.000 0.460 112 G N 3.917 112.819 108.800 0.168 0.000 2.503 112 G HA2 0.565 4.524 3.960 -0.000 0.000 0.257 112 G HA3 0.565 4.524 3.960 -0.000 0.000 0.257 112 G C -0.076 174.775 174.900 -0.082 0.000 1.214 112 G CA 0.305 45.493 45.100 0.147 0.000 0.839 112 G HN 1.003 nan 8.290 nan 0.000 0.559 113 S N 0.839 116.522 115.700 -0.029 0.000 2.588 113 S HA 0.295 4.764 4.470 -0.000 0.000 0.269 113 S C 0.614 175.263 174.600 0.082 0.000 1.157 113 S CA -0.619 57.460 58.200 -0.202 0.000 0.824 113 S CB 1.271 64.337 63.200 -0.225 0.000 1.126 113 S HN 0.647 nan 8.310 nan 0.000 0.464 114 L N 1.578 122.845 121.223 0.075 0.000 2.081 114 L HA 0.060 4.400 4.340 -0.000 0.000 0.212 114 L C 2.551 179.456 176.870 0.057 0.000 1.080 114 L CA 2.813 57.734 54.840 0.136 0.000 0.754 114 L CB -1.091 41.024 42.059 0.093 0.000 0.893 114 L HN 1.001 nan 8.230 nan 0.000 0.433 115 A N -1.771 121.049 122.820 0.001 0.000 2.119 115 A HA 0.495 4.815 4.320 -0.000 0.000 0.216 115 A C 1.189 178.773 177.584 0.000 0.000 1.152 115 A CA 0.844 52.874 52.037 -0.011 0.000 0.708 115 A CB -0.617 18.358 19.000 -0.042 0.000 0.805 115 A HN 0.667 nan 8.150 nan 0.000 0.460 116 G N -1.616 107.193 108.800 0.016 0.000 2.346 116 G HA2 0.260 4.220 3.960 -0.000 0.000 0.294 116 G HA3 0.260 4.220 3.960 -0.000 0.000 0.294 116 G C -3.491 171.422 174.900 0.022 0.000 1.294 116 G CA -0.376 44.738 45.100 0.024 0.000 0.962 116 G HN 0.062 nan 8.290 nan 0.000 0.508 117 P HA 0.444 nan 4.420 nan 0.000 0.280 117 P C -0.922 176.382 177.300 0.005 0.000 1.244 117 P CA -0.191 62.930 63.100 0.035 0.000 0.784 117 P CB 0.963 32.687 31.700 0.041 0.000 0.913 118 R N 3.398 123.903 120.500 0.008 0.000 2.415 118 R HA 0.390 4.730 4.340 -0.000 0.000 0.292 118 R C -2.625 173.672 176.300 -0.006 0.000 1.295 118 R CA -2.241 53.849 56.100 -0.018 0.000 1.137 118 R CB 0.772 31.048 30.300 -0.040 0.000 1.135 118 R HN 0.353 nan 8.270 nan 0.000 0.560 119 P HA 0.006 nan 4.420 nan 0.000 0.268 119 P C -0.061 177.203 177.300 -0.059 0.000 1.204 119 P CA -0.141 62.951 63.100 -0.012 0.000 0.768 119 P CB 0.825 32.543 31.700 0.029 0.000 0.842 120 V N 0.584 120.377 119.914 -0.201 0.000 2.960 120 V HA 0.809 4.929 4.120 -0.000 0.000 0.315 120 V C -0.602 175.296 176.094 -0.326 0.000 1.087 120 V CA -0.562 61.573 62.300 -0.275 0.000 0.982 120 V CB 2.229 33.798 31.823 -0.423 0.000 1.039 120 V HN 0.380 nan 8.190 nan 0.000 0.437 121 T N 2.052 116.431 114.554 -0.291 0.000 2.840 121 T HA 0.421 4.770 4.350 -0.000 0.000 0.287 121 T C -0.558 173.854 174.700 -0.480 0.000 0.991 121 T CA -0.188 61.684 62.100 -0.379 0.000 0.964 121 T CB 0.915 69.531 68.868 -0.420 0.000 0.954 121 T HN 0.959 nan 8.240 nan 0.000 0.438 122 C N 3.515 122.604 119.300 -0.352 0.000 2.246 122 C HA 0.323 4.783 4.460 -0.000 0.000 0.329 122 C C 1.618 176.470 174.990 -0.231 0.000 1.221 122 C CA -0.490 58.386 59.018 -0.236 0.000 1.697 122 C CB -1.380 26.316 27.740 -0.073 0.000 2.312 122 C HN 1.031 nan 8.230 nan 0.000 0.509 123 H N -0.088 118.970 119.070 -0.021 0.000 2.329 123 H HA 0.032 4.588 4.556 -0.000 0.000 0.306 123 H C 0.635 175.992 175.328 0.049 0.000 1.062 123 H CA 1.264 57.313 56.048 0.001 0.000 1.364 123 H CB 0.148 29.906 29.762 -0.006 0.000 1.409 123 H HN 0.743 nan 8.280 nan 0.000 0.519 124 H N -0.562 118.548 119.070 0.068 0.000 2.806 124 H HA 0.512 5.068 4.556 -0.000 0.000 0.367 124 H C -1.698 173.612 175.328 -0.029 0.000 1.136 124 H CA -0.874 55.183 56.048 0.016 0.000 1.178 124 H CB 1.531 31.299 29.762 0.011 0.000 1.718 124 H HN -0.101 nan 8.280 nan 0.000 0.540 125 V N 4.396 124.124 119.914 -0.309 0.000 2.612 125 V HA 0.306 4.426 4.120 -0.000 0.000 0.301 125 V C -0.515 175.509 176.094 -0.116 0.000 1.059 125 V CA -0.719 61.491 62.300 -0.150 0.000 0.886 125 V CB 1.630 33.399 31.823 -0.089 0.000 1.007 125 V HN 0.834 nan 8.190 nan 0.000 0.426 126 E N 2.049 122.294 120.200 0.076 0.000 2.316 126 E HA 0.693 5.042 4.350 -0.000 0.000 0.258 126 E C 1.031 177.738 176.600 0.178 0.000 0.952 126 E CA -0.352 56.126 56.400 0.130 0.000 0.818 126 E CB 2.155 31.997 29.700 0.236 0.000 1.260 126 E HN 0.624 nan 8.360 nan 0.000 0.416 127 A N 0.665 123.543 122.820 0.097 0.000 1.908 127 A HA -0.192 4.128 4.320 -0.000 0.000 0.218 127 A C 1.892 179.486 177.584 0.017 0.000 1.181 127 A CA 2.476 54.531 52.037 0.029 0.000 0.627 127 A CB -0.658 18.329 19.000 -0.021 0.000 0.818 127 A HN 0.553 nan 8.150 nan 0.000 0.445 128 A N -2.966 119.858 122.820 0.006 0.000 2.063 128 A HA 0.488 4.808 4.320 -0.000 0.000 0.211 128 A C 0.317 177.698 177.584 -0.339 0.000 1.177 128 A CA 0.241 52.129 52.037 -0.249 0.000 0.759 128 A CB 0.137 18.883 19.000 -0.424 0.000 0.857 128 A HN 0.437 nan 8.150 nan 0.000 0.468 129 Y N -1.527 118.895 120.300 0.203 0.000 2.477 129 Y HA 0.683 5.233 4.550 -0.000 0.000 0.347 129 Y C 0.104 175.871 175.900 -0.221 0.000 0.981 129 Y CA -0.616 57.517 58.100 0.056 0.000 1.033 129 Y CB 1.942 40.421 38.460 0.031 0.000 1.245 129 Y HN 0.227 nan 8.280 nan 0.000 0.455 130 A N 1.270 123.919 122.820 -0.284 0.000 2.594 130 A HA 0.651 4.970 4.320 -0.000 0.000 0.291 130 A C -2.004 175.519 177.584 -0.101 0.000 1.105 130 A CA -0.675 51.152 52.037 -0.349 0.000 0.694 130 A CB 1.836 20.307 19.000 -0.881 0.000 1.291 130 A HN 0.590 nan 8.150 nan 0.000 0.410 131 D N 0.945 121.337 120.400 -0.013 0.000 2.462 131 D HA 0.524 5.164 4.640 -0.000 0.000 0.245 131 D C -1.453 174.911 176.300 0.106 0.000 1.122 131 D CA -0.009 54.030 54.000 0.065 0.000 0.864 131 D CB 1.402 42.259 40.800 0.094 0.000 1.098 131 D HN 0.244 nan 8.370 nan 0.000 0.541 132 V N 2.498 122.458 119.914 0.076 0.000 2.604 132 V HA 0.475 4.595 4.120 -0.000 0.000 0.305 132 V C 0.204 176.337 176.094 0.065 0.000 1.043 132 V CA -0.778 61.535 62.300 0.022 0.000 0.888 132 V CB 1.974 33.794 31.823 -0.005 0.000 0.995 132 V HN 0.521 nan 8.190 nan 0.000 0.429 133 S N 3.025 118.735 115.700 0.017 0.000 2.442 133 S HA 0.611 5.081 4.470 -0.000 0.000 0.297 133 S C -0.384 174.259 174.600 0.073 0.000 1.131 133 S CA -0.434 57.823 58.200 0.095 0.000 1.092 133 S CB 1.455 64.737 63.200 0.137 0.000 0.998 133 S HN 0.478 nan 8.310 nan 0.000 0.478 134 V N 3.783 123.765 119.914 0.114 0.000 2.370 134 V HA 0.260 4.380 4.120 -0.000 0.000 0.283 134 V C 0.090 176.250 176.094 0.110 0.000 1.023 134 V CA -0.974 61.371 62.300 0.074 0.000 0.857 134 V CB 1.604 33.440 31.823 0.021 0.000 0.985 134 V HN 0.778 nan 8.190 nan 0.000 0.443 135 D N 5.513 125.948 120.400 0.057 0.000 2.348 135 D HA 0.095 4.735 4.640 -0.000 0.000 0.259 135 D C 0.794 176.965 176.300 -0.216 0.000 1.296 135 D CA -0.153 53.702 54.000 -0.242 0.000 0.931 135 D CB 1.084 41.779 40.800 -0.175 0.000 1.067 135 D HN 0.329 nan 8.370 nan 0.000 0.503 136 M N 2.283 121.736 119.600 -0.245 0.000 2.556 136 M HA 0.204 4.683 4.480 -0.000 0.000 0.245 136 M C 1.152 177.359 176.300 -0.154 0.000 1.128 136 M CA 0.318 55.526 55.300 -0.153 0.000 1.069 136 M CB -0.822 31.708 32.600 -0.117 0.000 1.469 136 M HN 0.602 nan 8.290 nan 0.000 0.494 137 G N 1.355 110.027 108.800 -0.214 0.000 2.603 137 G HA2 -0.152 3.807 3.960 -0.000 0.000 0.686 137 G HA3 -0.152 3.807 3.960 -0.000 0.000 0.686 137 G C -0.798 174.015 174.900 -0.145 0.000 1.286 137 G CA -0.945 44.061 45.100 -0.157 0.000 0.871 137 G HN 0.284 nan 8.290 nan 0.000 0.568 138 K N 0.187 120.527 120.400 -0.099 0.000 2.451 138 K HA 0.598 4.917 4.320 -0.000 0.000 0.280 138 K C 0.524 177.092 176.600 -0.053 0.000 1.020 138 K CA 0.914 57.158 56.287 -0.071 0.000 1.008 138 K CB 0.515 32.988 32.500 -0.044 0.000 0.917 138 K HN 1.705 nan 8.250 nan 0.000 0.478 139 A N 5.263 128.055 122.820 -0.047 0.000 2.271 139 A HA 0.404 4.724 4.320 -0.000 0.000 0.317 139 A C -0.971 176.608 177.584 -0.009 0.000 1.245 139 A CA -0.885 51.133 52.037 -0.030 0.000 0.857 139 A CB 0.358 19.333 19.000 -0.043 0.000 1.175 139 A HN 0.817 nan 8.150 nan 0.000 0.512 140 N N 2.486 121.191 118.700 0.008 0.000 2.444 140 N HA 0.232 4.971 4.740 -0.000 0.000 0.262 140 N C -0.734 174.794 175.510 0.031 0.000 0.974 140 N CA -0.310 52.750 53.050 0.017 0.000 0.933 140 N CB 1.630 40.129 38.487 0.019 0.000 1.137 140 N HN 0.604 nan 8.380 nan 0.000 0.498 141 R N 0.729 121.245 120.500 0.027 0.000 2.401 141 R HA 0.243 4.583 4.340 -0.000 0.000 0.299 141 R C 0.110 176.433 176.300 0.037 0.000 1.064 141 R CA -0.158 55.964 56.100 0.037 0.000 1.000 141 R CB 0.814 31.132 30.300 0.030 0.000 0.973 141 R HN 0.209 nan 8.270 nan 0.000 0.438 142 L N 2.604 123.857 121.223 0.050 0.000 2.980 142 L HA 0.434 4.774 4.340 -0.000 0.000 0.314 142 L C -0.101 176.785 176.870 0.026 0.000 1.303 142 L CA 0.629 55.490 54.840 0.035 0.000 0.785 142 L CB -0.109 41.972 42.059 0.037 0.000 1.190 142 L HN 1.129 nan 8.230 nan 0.000 0.567 143 G N 0.354 109.173 108.800 0.033 0.000 2.730 143 G HA2 0.327 4.287 3.960 -0.000 0.000 0.686 143 G HA3 0.327 4.287 3.960 -0.000 0.000 0.686 143 G C -0.038 174.893 174.900 0.051 0.000 1.343 143 G CA -0.135 44.981 45.100 0.026 0.000 0.826 143 G HN 1.802 nan 8.290 nan 0.000 0.582 144 A N -0.062 122.790 122.820 0.054 0.000 2.302 144 A HA 1.036 5.355 4.320 -0.000 0.000 0.285 144 A C 0.868 178.516 177.584 0.108 0.000 1.105 144 A CA 0.767 52.860 52.037 0.093 0.000 0.816 144 A CB 1.459 20.511 19.000 0.086 0.000 1.067 144 A HN 2.586 nan 8.150 nan 0.000 0.489 145 G N -0.828 108.077 108.800 0.174 0.000 2.742 145 G HA2 0.667 4.627 3.960 -0.000 0.000 0.296 145 G HA3 0.667 4.627 3.960 -0.000 0.000 0.296 145 G C -0.676 174.362 174.900 0.230 0.000 1.436 145 G CA 0.267 45.491 45.100 0.206 0.000 0.928 145 G HN 1.114 nan 8.290 nan 0.000 0.520 146 E N -1.036 119.285 120.200 0.201 0.000 2.318 146 E HA 0.903 5.253 4.350 -0.000 0.000 0.265 146 E C 0.200 176.852 176.600 0.086 0.000 1.069 146 E CA -0.202 56.237 56.400 0.065 0.000 0.893 146 E CB 1.822 31.547 29.700 0.041 0.000 1.076 146 E HN 2.189 nan 8.360 nan 0.000 0.414 147 A N -0.145 122.685 122.820 0.017 0.000 2.599 147 A HA 0.911 5.231 4.320 -0.000 0.000 0.290 147 A C -0.645 177.012 177.584 0.121 0.000 1.101 147 A CA 0.105 52.200 52.037 0.098 0.000 0.674 147 A CB 1.301 20.372 19.000 0.120 0.000 1.277 147 A HN 2.023 nan 8.150 nan 0.000 0.419 155 H N 1.407 120.629 119.070 0.253 0.000 2.744 155 H HA 0.740 5.295 4.556 -0.001 0.000 0.339 155 H C -0.040 175.381 175.328 0.155 0.000 1.004 155 H CA -0.740 55.408 56.048 0.168 0.000 1.257 155 H CB 2.032 31.859 29.762 0.109 0.000 1.552 155 H HN 0.867 nan 8.280 nan 0.000 0.522 156 G N 1.505 110.440 108.800 0.226 0.000 3.086 156 G HA2 0.467 4.427 3.960 -0.000 0.000 0.282 156 G HA3 0.467 4.427 3.960 -0.000 0.000 0.282 156 G C -1.562 173.432 174.900 0.156 0.000 1.343 156 G CA -0.712 44.487 45.100 0.166 0.000 0.895 156 G HN 0.390 nan 8.290 nan 0.000 0.557 157 L N 0.555 121.855 121.223 0.129 0.000 2.349 157 L HA 0.799 5.139 4.340 -0.000 0.000 0.278 157 L C 0.542 177.504 176.870 0.152 0.000 0.996 157 L CA -0.681 54.233 54.840 0.125 0.000 0.825 157 L CB 1.298 43.410 42.059 0.088 0.000 1.243 157 L HN 0.823 nan 8.230 nan 0.000 0.412 158 A N 5.107 128.052 122.820 0.209 0.000 2.522 158 A HA 0.508 4.828 4.320 -0.000 0.000 0.256 158 A C -0.492 177.194 177.584 0.171 0.000 1.086 158 A CA 0.025 52.231 52.037 0.282 0.000 0.763 158 A CB -0.394 18.792 19.000 0.311 0.000 1.024 158 A HN 0.605 nan 8.150 nan 0.000 0.502 159 V N 3.962 123.970 119.914 0.157 0.000 2.531 159 V HA 0.297 4.417 4.120 -0.000 0.000 0.301 159 V C -0.370 175.809 176.094 0.142 0.000 1.034 159 V CA -0.817 61.546 62.300 0.105 0.000 0.865 159 V CB 1.930 33.778 31.823 0.042 0.000 0.995 159 V HN 0.913 nan 8.190 nan 0.000 0.424 160 D N 3.520 123.984 120.400 0.107 0.000 2.373 160 D HA 0.379 5.019 4.640 -0.000 0.000 0.227 160 D C -0.550 175.801 176.300 0.084 0.000 1.091 160 D CA -0.083 53.984 54.000 0.113 0.000 0.840 160 D CB 1.956 42.801 40.800 0.074 0.000 1.060 160 D HN 0.353 nan 8.370 nan 0.000 0.502 161 V N 3.489 123.484 119.914 0.134 0.000 2.592 161 V HA 0.374 4.494 4.120 -0.000 0.000 0.278 161 V C 1.361 177.492 176.094 0.062 0.000 1.087 161 V CA 0.030 62.361 62.300 0.050 0.000 1.282 161 V CB 0.443 32.236 31.823 -0.050 0.000 1.543 161 V HN 0.858 nan 8.190 nan 0.000 0.606 162 G N 1.788 110.612 108.800 0.040 0.000 2.336 162 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.233 162 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.233 162 G C 0.106 175.016 174.900 0.016 0.000 1.053 162 G CA 0.312 45.423 45.100 0.019 0.000 0.625 162 G HN 0.803 nan 8.290 nan 0.000 0.511 163 N N -0.013 118.706 118.700 0.033 0.000 2.396 163 N HA 0.566 5.305 4.740 -0.000 0.000 0.275 163 N C -3.725 171.725 175.510 -0.100 0.000 1.218 163 N CA -1.884 51.136 53.050 -0.050 0.000 0.812 163 N CB 1.691 40.113 38.487 -0.108 0.000 1.592 163 N HN 0.057 nan 8.380 nan 0.000 0.480 164 P HA 0.174 nan 4.420 nan 0.000 0.267 164 P C -0.705 176.327 177.300 -0.447 0.000 1.205 164 P CA 0.600 63.612 63.100 -0.146 0.000 0.765 164 P CB 0.190 31.844 31.700 -0.075 0.000 0.828 165 H N 1.684 120.665 119.070 -0.148 0.000 2.865 165 H HA 0.536 5.092 4.556 -0.000 0.000 0.372 165 H C -0.993 174.199 175.328 -0.226 0.000 1.173 165 H CA -0.734 55.187 56.048 -0.212 0.000 1.147 165 H CB 2.368 32.064 29.762 -0.111 0.000 1.805 165 H HN 0.233 nan 8.280 nan 0.000 0.553 166 L N 1.772 122.917 121.223 -0.130 0.000 2.492 166 L HA 0.503 4.843 4.340 -0.000 0.000 0.258 166 L C -0.829 176.034 176.870 -0.012 0.000 1.028 166 L CA -0.371 54.432 54.840 -0.062 0.000 0.900 166 L CB 0.535 42.472 42.059 -0.203 0.000 1.191 166 L HN 0.684 nan 8.230 nan 0.000 0.459 167 A N 3.495 126.332 122.820 0.028 0.000 2.320 167 A HA 0.615 4.935 4.320 -0.000 0.000 0.287 167 A C -0.343 177.261 177.584 0.032 0.000 1.181 167 A CA -0.316 51.727 52.037 0.010 0.000 0.831 167 A CB 0.202 19.203 19.000 0.001 0.000 1.102 167 A HN 0.749 nan 8.150 nan 0.000 0.513 168 C N 3.612 122.916 119.300 0.007 0.000 2.294 168 C HA 0.461 4.921 4.460 -0.000 0.000 0.319 168 C C 0.332 175.359 174.990 0.063 0.000 1.164 168 C CA -0.820 58.229 59.018 0.051 0.000 1.497 168 C CB -0.421 27.342 27.740 0.038 0.000 2.061 168 C HN 0.633 nan 8.230 nan 0.000 0.438 169 V N 3.021 122.994 119.914 0.099 0.000 2.555 169 V HA 0.253 4.373 4.120 -0.000 0.000 0.286 169 V C -0.029 176.160 176.094 0.158 0.000 1.044 169 V CA 0.620 62.985 62.300 0.108 0.000 1.026 169 V CB 1.092 32.970 31.823 0.092 0.000 0.981 169 V HN 0.793 nan 8.190 nan 0.000 0.480 170 D N 2.713 123.215 120.400 0.170 0.000 2.469 170 D HA 0.319 4.958 4.640 -0.000 0.000 0.251 170 D C 0.950 177.333 176.300 0.138 0.000 1.173 170 D CA -0.310 53.810 54.000 0.201 0.000 0.882 170 D CB 1.897 42.897 40.800 0.333 0.000 1.129 170 D HN 0.402 nan 8.370 nan 0.000 0.549 171 S N 2.538 118.302 115.700 0.106 0.000 2.400 171 S HA -0.203 4.267 4.470 -0.000 0.000 0.232 171 S C 1.440 176.078 174.600 0.063 0.000 1.025 171 S CA 0.868 59.113 58.200 0.075 0.000 0.993 171 S CB 0.034 63.269 63.200 0.059 0.000 0.808 171 S HN 0.639 nan 8.310 nan 0.000 0.478 172 Q N 0.132 119.973 119.800 0.067 0.000 2.247 172 Q HA 0.294 4.633 4.340 -0.000 0.000 0.205 172 Q C -0.428 175.607 176.000 0.058 0.000 0.896 172 Q CA -0.123 55.708 55.803 0.047 0.000 0.950 172 Q CB 0.126 28.883 28.738 0.031 0.000 1.054 172 Q HN 0.430 nan 8.270 nan 0.000 0.482 173 L N 1.474 122.748 121.223 0.086 0.000 2.295 173 L HA 0.367 4.706 4.340 -0.000 0.000 0.285 173 L C 0.228 177.120 176.870 0.037 0.000 1.035 173 L CA -0.333 54.563 54.840 0.093 0.000 0.806 173 L CB 1.639 43.796 42.059 0.163 0.000 1.214 173 L HN 0.164 nan 8.230 nan 0.000 0.426 174 T N -0.446 114.110 114.554 0.002 0.000 2.948 174 T HA 0.325 4.675 4.350 -0.000 0.000 0.285 174 T C 1.241 175.876 174.700 -0.108 0.000 1.019 174 T CA -0.866 61.193 62.100 -0.069 0.000 1.013 174 T CB 1.640 70.463 68.868 -0.075 0.000 1.117 174 T HN 0.235 nan 8.240 nan 0.000 0.533 175 V N 0.807 120.574 119.914 -0.245 0.000 2.343 175 V HA -0.142 3.977 4.120 -0.000 0.000 0.247 175 V C 2.391 178.390 176.094 -0.158 0.000 1.051 175 V CA 1.931 64.037 62.300 -0.324 0.000 1.036 175 V CB -0.842 30.592 31.823 -0.648 0.000 0.654 175 V HN 0.845 nan 8.190 nan 0.000 0.451 176 D N 0.892 121.215 120.400 -0.127 0.000 2.117 176 D HA -0.087 4.553 4.640 -0.000 0.000 0.198 176 D C 2.273 178.558 176.300 -0.024 0.000 0.982 176 D CA 1.686 55.646 54.000 -0.066 0.000 0.828 176 D CB -0.531 40.232 40.800 -0.062 0.000 0.967 176 D HN 0.480 nan 8.370 nan 0.000 0.464 177 G N 1.006 109.797 108.800 -0.015 0.000 2.432 177 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.219 177 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.219 177 G C 1.564 176.496 174.900 0.054 0.000 1.135 177 G CA 0.252 45.368 45.100 0.026 0.000 0.767 177 G HN 0.233 nan 8.290 nan 0.000 0.550 178 L N 1.277 122.524 121.223 0.040 0.000 2.353 178 L HA 0.297 4.636 4.340 -0.000 0.000 0.220 178 L C 2.154 179.053 176.870 0.048 0.000 1.133 178 L CA 0.767 55.639 54.840 0.054 0.000 0.798 178 L CB -0.348 41.745 42.059 0.057 0.000 0.922 178 L HN 0.151 nan 8.230 nan 0.000 0.445 179 A N -0.015 122.825 122.820 0.034 0.000 3.048 179 A HA 0.624 4.944 4.320 -0.000 0.000 0.264 179 A C 0.551 178.160 177.584 0.043 0.000 1.796 179 A CA 0.322 52.380 52.037 0.034 0.000 1.445 179 A CB -1.225 17.787 19.000 0.020 0.000 1.074 179 A HN 0.381 nan 8.150 nan 0.000 0.621 180 A N 0.027 122.882 122.820 0.058 0.000 2.322 180 A HA 0.756 5.075 4.320 -0.000 0.000 0.327 180 A C 0.073 177.697 177.584 0.067 0.000 1.134 180 A CA -0.025 52.055 52.037 0.073 0.000 0.831 180 A CB 0.829 19.898 19.000 0.115 0.000 1.288 180 A HN 1.774 nan 8.150 nan 0.000 0.472 181 L N 1.957 123.221 121.223 0.069 0.000 2.404 181 L HA 0.467 4.807 4.340 -0.000 0.000 0.277 181 L C 0.370 177.293 176.870 0.087 0.000 1.184 181 L CA 0.262 55.141 54.840 0.064 0.000 1.013 181 L CB -1.080 41.011 42.059 0.054 0.000 1.318 181 L HN 0.803 nan 8.230 nan 0.000 0.435 182 D N 1.324 121.779 120.400 0.092 0.000 2.525 182 D HA 0.367 5.007 4.640 -0.000 0.000 0.229 182 D C 0.173 176.584 176.300 0.186 0.000 1.202 182 D CA 0.488 54.578 54.000 0.149 0.000 0.828 182 D CB 0.626 41.497 40.800 0.118 0.000 1.008 182 D HN 0.556 nan 8.370 nan 0.000 0.493 183 V N 0.429 120.393 119.914 0.082 0.000 2.546 183 V HA 0.589 4.709 4.120 -0.000 0.000 0.284 183 V C 1.308 177.464 176.094 0.104 0.000 1.050 183 V CA 0.072 62.364 62.300 -0.012 0.000 0.981 183 V CB 0.600 32.404 31.823 -0.031 0.000 0.990 183 V HN 0.349 nan 8.190 nan 0.000 0.474 188 S N 1.518 117.198 115.700 -0.034 0.000 2.480 188 S HA 0.846 5.315 4.470 -0.000 0.000 0.286 188 S C -0.666 173.952 174.600 0.030 0.000 1.180 188 S CA 0.134 58.278 58.200 -0.094 0.000 1.075 188 S CB 1.007 64.163 63.200 -0.073 0.000 0.996 188 S HN 1.996 nan 8.310 nan 0.000 0.487 189 F N -1.015 118.946 119.950 0.018 0.000 2.662 189 F HA 0.602 5.129 4.527 -0.000 0.000 0.312 189 F C -0.876 174.996 175.800 0.120 0.000 1.113 189 F CA -1.410 56.639 58.000 0.082 0.000 0.951 189 F CB 0.727 39.775 39.000 0.079 0.000 1.344 189 F HN 0.489 nan 8.300 nan 0.000 0.462 190 D N 0.952 121.632 120.400 0.467 0.000 2.339 190 D HA 0.219 4.859 4.640 -0.000 0.000 0.256 190 D C 1.093 177.625 176.300 0.386 0.000 1.214 190 D CA 0.481 54.645 54.000 0.272 0.000 0.877 190 D CB 1.902 42.797 40.800 0.158 0.000 1.111 190 D HN 0.898 nan 8.370 nan 0.000 0.478 191 G N 3.127 112.049 108.800 0.204 0.000 2.422 191 G HA2 -0.186 3.773 3.960 -0.000 0.000 0.218 191 G HA3 -0.186 3.773 3.960 -0.000 0.000 0.218 191 G C 1.396 176.387 174.900 0.152 0.000 1.140 191 G CA 0.837 46.075 45.100 0.231 0.000 0.775 191 G HN 0.593 nan 8.290 nan 0.000 0.545 192 A N 0.064 122.923 122.820 0.065 0.000 1.969 192 A HA -0.022 4.298 4.320 -0.000 0.000 0.218 192 A C 2.207 179.752 177.584 -0.064 0.000 1.169 192 A CA 1.881 53.923 52.037 0.007 0.000 0.635 192 A CB -0.316 18.679 19.000 -0.007 0.000 0.810 192 A HN 0.460 nan 8.150 nan 0.000 0.445 193 Q N -1.813 117.898 119.800 -0.148 0.000 2.137 193 Q HA 0.002 4.341 4.340 -0.000 0.000 0.198 193 Q C -0.682 174.907 176.000 -0.685 0.000 0.960 193 Q CA 0.726 56.244 55.803 -0.476 0.000 0.847 193 Q CB 0.141 28.475 28.738 -0.674 0.000 0.915 193 Q HN 0.574 nan 8.270 nan 0.000 0.448 194 F N 0.516 120.507 119.950 0.069 0.000 2.550 194 F HA 0.342 4.868 4.527 -0.001 0.000 0.348 194 F C -1.893 173.952 175.800 0.074 0.000 1.219 194 F CA -2.320 55.681 58.000 0.001 0.000 1.203 194 F CB 1.422 40.314 39.000 -0.180 0.000 1.436 194 F HN 0.036 nan 8.300 nan 0.000 0.541 195 P HA -0.121 nan 4.420 nan 0.000 0.220 195 P C 0.187 177.568 177.300 0.135 0.000 1.148 195 P CA 1.391 64.572 63.100 0.135 0.000 0.803 195 P CB 0.436 32.178 31.700 0.070 0.000 0.782 196 D N -0.379 120.088 120.400 0.112 0.000 2.525 196 D HA 0.351 4.991 4.640 -0.000 0.000 0.229 196 D C 1.123 177.445 176.300 0.037 0.000 1.202 196 D CA 0.273 54.315 54.000 0.070 0.000 0.828 196 D CB 0.128 40.950 40.800 0.037 0.000 1.008 196 D HN 0.132 nan 8.370 nan 0.000 0.493 197 G N -0.145 108.689 108.800 0.057 0.000 2.795 197 G HA2 -0.035 3.924 3.960 -0.000 0.000 0.664 197 G HA3 -0.035 3.924 3.960 -0.000 0.000 0.664 197 G C -0.950 173.693 174.900 -0.429 0.000 1.381 197 G CA -0.343 44.676 45.100 -0.135 0.000 0.853 197 G HN 0.488 nan 8.290 nan 0.000 0.545 198 V N 0.819 120.298 119.914 -0.725 0.000 3.000 198 V HA 0.582 4.702 4.120 -0.000 0.000 0.300 198 V C -0.689 175.035 176.094 -0.618 0.000 1.251 198 V CA -1.030 60.755 62.300 -0.859 0.000 0.972 198 V CB 1.985 32.842 31.823 -1.610 0.000 1.065 198 V HN 1.038 nan 8.190 nan 0.000 0.431 199 N N 3.874 122.263 118.700 -0.520 0.000 2.497 199 N HA 0.398 5.137 4.740 -0.000 0.000 0.271 199 N C -0.762 174.607 175.510 -0.235 0.000 1.142 199 N CA -0.092 52.776 53.050 -0.302 0.000 0.965 199 N CB 1.960 40.278 38.487 -0.282 0.000 1.077 199 N HN 0.456 nan 8.380 nan 0.000 0.462 200 V N 2.457 122.293 119.914 -0.130 0.000 2.334 200 V HA 0.211 4.331 4.120 -0.000 0.000 0.281 200 V C -0.123 175.944 176.094 -0.044 0.000 1.016 200 V CA -0.696 61.534 62.300 -0.116 0.000 0.832 200 V CB 1.166 32.907 31.823 -0.136 0.000 0.999 200 V HN 0.541 nan 8.190 nan 0.000 0.439 201 E N 3.262 123.436 120.200 -0.044 0.000 2.204 201 E HA 0.697 5.047 4.350 -0.000 0.000 0.276 201 E C -0.898 175.638 176.600 -0.108 0.000 0.974 201 E CA -0.392 55.980 56.400 -0.046 0.000 0.815 201 E CB 2.209 31.894 29.700 -0.025 0.000 1.119 201 E HN 0.431 nan 8.360 nan 0.000 0.393 202 V N 3.832 123.662 119.914 -0.141 0.000 2.638 202 V HA 0.608 4.727 4.120 -0.000 0.000 0.306 202 V C -0.719 175.310 176.094 -0.108 0.000 1.052 202 V CA -0.827 61.324 62.300 -0.249 0.000 0.885 202 V CB 0.879 32.381 31.823 -0.536 0.000 0.999 202 V HN 0.591 nan 8.190 nan 0.000 0.424 203 L N 1.649 122.845 121.223 -0.044 0.000 2.540 203 L HA 0.915 5.255 4.340 -0.000 0.000 0.256 203 L C 0.024 176.953 176.870 0.099 0.000 1.001 203 L CA -0.746 54.124 54.840 0.051 0.000 0.843 203 L CB 2.223 44.315 42.059 0.055 0.000 1.436 203 L HN 0.638 nan 8.230 nan 0.000 0.410 204 T N -0.816 113.829 114.554 0.152 0.000 2.788 204 T HA 0.693 5.043 4.350 -0.000 0.000 0.287 204 T C 0.496 175.280 174.700 0.141 0.000 1.007 204 T CA -0.042 62.150 62.100 0.154 0.000 1.005 204 T CB 1.082 70.064 68.868 0.191 0.000 1.012 204 T HN 1.054 nan 8.240 nan 0.000 0.530 205 A N 2.284 125.175 122.820 0.119 0.000 2.425 205 A HA 0.517 4.836 4.320 -0.000 0.000 0.249 205 A C -2.228 175.427 177.584 0.117 0.000 1.084 205 A CA -1.586 50.513 52.037 0.102 0.000 0.781 205 A CB -0.847 18.201 19.000 0.081 0.000 1.019 205 A HN 0.735 nan 8.150 nan 0.000 0.490 206 P HA 0.197 nan 4.420 nan 0.000 0.259 206 P C -0.935 176.425 177.300 0.099 0.000 1.211 206 P CA 0.346 63.505 63.100 0.099 0.000 0.810 206 P CB 0.318 32.059 31.700 0.068 0.000 0.815 207 V N 2.056 122.051 119.914 0.134 0.000 2.350 207 V HA 0.396 4.515 4.120 -0.000 0.000 0.285 207 V C 0.801 176.970 176.094 0.125 0.000 1.014 207 V CA 0.422 62.793 62.300 0.118 0.000 0.831 207 V CB 0.425 32.320 31.823 0.120 0.000 1.000 207 V HN 0.751 nan 8.190 nan 0.000 0.433 208 D N 2.987 123.438 120.400 0.085 0.000 2.737 208 D HA 0.072 4.712 4.640 -0.000 0.000 0.238 208 D C 1.497 177.839 176.300 0.071 0.000 1.157 208 D CA 1.219 55.263 54.000 0.073 0.000 0.694 208 D CB -1.445 39.401 40.800 0.076 0.000 1.021 208 D HN 2.416 nan 8.370 nan 0.000 0.420 209 G N -2.615 106.220 108.800 0.057 0.000 2.166 209 G HA2 0.282 4.242 3.960 -0.000 0.000 0.260 209 G HA3 0.282 4.242 3.960 -0.000 0.000 0.260 209 G C 0.561 175.480 174.900 0.031 0.000 0.986 209 G CA 1.544 46.666 45.100 0.037 0.000 0.683 209 G HN 2.502 nan 8.290 nan 0.000 0.527 210 A N -1.670 121.188 122.820 0.064 0.000 2.515 210 A HA 0.975 5.295 4.320 -0.000 0.000 0.296 210 A C -0.759 176.875 177.584 0.083 0.000 1.094 210 A CA -0.154 51.902 52.037 0.032 0.000 0.718 210 A CB 2.617 21.638 19.000 0.036 0.000 1.307 210 A HN 1.396 nan 8.150 nan 0.000 0.408 211 V N 0.781 120.684 119.914 -0.019 0.000 2.969 211 V HA 0.493 4.613 4.120 -0.000 0.000 0.304 211 V C -1.597 174.508 176.094 0.018 0.000 1.192 211 V CA -0.514 61.857 62.300 0.119 0.000 0.962 211 V CB 2.158 34.025 31.823 0.074 0.000 1.045 211 V HN 0.877 nan 8.190 nan 0.000 0.428 212 W N 5.967 127.304 121.300 0.062 0.000 2.529 212 W HA 0.746 5.405 4.660 -0.000 0.000 0.321 212 W C -0.191 176.349 176.519 0.035 0.000 1.047 212 W CA -0.523 56.857 57.345 0.060 0.000 1.216 212 W CB 1.935 31.396 29.460 0.003 0.000 1.357 212 W HN 0.686 nan 8.180 nan 0.000 0.489 213 M N 2.374 122.085 119.600 0.186 0.000 2.618 213 M HA 0.753 5.232 4.480 -0.000 0.000 0.281 213 M C -1.506 174.837 176.300 0.072 0.000 1.267 213 M CA -0.823 54.534 55.300 0.095 0.000 0.845 213 M CB 3.055 35.678 32.600 0.038 0.000 1.732 213 M HN 0.337 nan 8.290 nan 0.000 0.461 214 R N 0.802 121.320 120.500 0.030 0.000 2.651 214 R HA 0.814 5.153 4.340 -0.000 0.000 0.278 214 R C -1.631 174.671 176.300 0.005 0.000 1.010 214 R CA -1.009 55.103 56.100 0.021 0.000 0.896 214 R CB 2.840 33.154 30.300 0.023 0.000 1.211 214 R HN 0.667 nan 8.270 nan 0.000 0.456 215 V N 0.558 120.482 119.914 0.016 0.000 2.732 215 V HA 0.378 4.498 4.120 -0.000 0.000 0.310 215 V C -0.445 175.685 176.094 0.059 0.000 1.053 215 V CA -0.813 61.505 62.300 0.030 0.000 0.957 215 V CB 1.696 33.537 31.823 0.030 0.000 1.018 215 V HN 0.828 nan 8.190 nan 0.000 0.452 216 H N 1.615 120.666 119.070 -0.032 0.000 2.607 216 H HA 0.359 4.914 4.556 -0.000 0.000 0.248 216 H C 0.129 175.432 175.328 -0.042 0.000 1.355 216 H CA -0.512 55.520 56.048 -0.027 0.000 1.524 216 H CB 0.605 30.353 29.762 -0.024 0.000 1.563 216 H HN 0.881 nan 8.280 nan 0.000 0.509 217 E N 3.310 123.555 120.200 0.074 0.000 2.418 217 E HA 0.022 4.372 4.350 -0.000 0.000 0.261 217 E C -0.154 176.488 176.600 0.070 0.000 1.070 217 E CA -0.952 55.468 56.400 0.033 0.000 0.931 217 E CB 0.935 30.632 29.700 -0.006 0.000 0.954 217 E HN 0.550 nan 8.360 nan 0.000 0.439 218 R N 1.876 122.371 120.500 -0.009 0.000 2.458 218 R HA 0.180 4.519 4.340 -0.000 0.000 0.303 218 R C 0.789 177.107 176.300 0.032 0.000 1.013 218 R CA 0.375 56.478 56.100 0.005 0.000 1.026 218 R CB 0.080 30.331 30.300 -0.082 0.000 0.948 218 R HN 0.971 nan 8.270 nan 0.000 0.417 219 G N 2.052 110.897 108.800 0.076 0.000 2.990 219 G HA2 -0.406 3.554 3.960 -0.000 0.000 0.225 219 G HA3 -0.406 3.554 3.960 -0.000 0.000 0.225 219 G C 0.777 175.700 174.900 0.038 0.000 1.304 219 G CA 0.280 45.415 45.100 0.058 0.000 0.816 219 G HN 0.457 nan 8.290 nan 0.000 0.528 220 V N 2.622 122.544 119.914 0.014 0.000 3.241 220 V HA 0.373 4.493 4.120 -0.000 0.000 0.269 220 V C 2.178 178.238 176.094 -0.057 0.000 1.151 220 V CA 1.617 63.910 62.300 -0.012 0.000 1.158 220 V CB -1.483 30.333 31.823 -0.012 0.000 0.764 220 V HN 2.334 nan 8.190 nan 0.000 0.508 221 G N 0.517 109.265 108.800 -0.087 0.000 2.598 221 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.244 221 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.244 221 G C -0.163 174.434 174.900 -0.505 0.000 1.302 221 G CA -0.044 44.859 45.100 -0.327 0.000 0.903 221 G HN 0.335 nan 8.290 nan 0.000 0.575 222 E N 2.143 121.990 120.200 -0.588 0.000 2.238 222 E HA 0.475 4.825 4.350 -0.000 0.000 0.264 222 E C 0.552 177.057 176.600 -0.158 0.000 1.136 222 E CA 1.216 57.422 56.400 -0.324 0.000 0.929 222 E CB -0.374 29.198 29.700 -0.213 0.000 1.010 222 E HN 1.105 nan 8.360 nan 0.000 0.440 223 T N 2.000 116.492 114.554 -0.103 0.000 2.965 223 T HA 0.554 4.904 4.350 -0.000 0.000 0.306 223 T C 0.591 175.277 174.700 -0.023 0.000 0.991 223 T CA 0.246 62.314 62.100 -0.053 0.000 1.001 223 T CB 0.898 69.742 68.868 -0.041 0.000 0.984 223 T HN 0.652 nan 8.240 nan 0.000 0.446 224 R N 1.680 122.170 120.500 -0.017 0.000 3.657 224 R HA -0.063 4.277 4.340 -0.000 0.000 0.533 224 R C 0.775 177.081 176.300 0.011 0.000 0.241 224 R CA 2.048 58.146 56.100 -0.003 0.000 1.659 224 R CB -2.168 28.130 30.300 -0.004 0.000 0.920 224 R HN 1.565 nan 8.270 nan 0.000 0.599 225 S N -1.666 114.051 115.700 0.028 0.000 2.537 225 S HA 0.610 5.080 4.470 -0.000 0.000 0.301 225 S C -0.635 173.993 174.600 0.047 0.000 1.092 225 S CA 0.103 58.325 58.200 0.037 0.000 1.048 225 S CB 1.913 65.142 63.200 0.049 0.000 1.053 225 S HN 1.268 nan 8.310 nan 0.000 0.501 226 C N 3.208 122.529 119.300 0.035 0.000 2.356 226 C HA 0.633 5.093 4.460 -0.000 0.000 0.324 226 C C 1.697 176.698 174.990 0.018 0.000 1.167 226 C CA -0.423 58.618 59.018 0.038 0.000 1.420 226 C CB -0.788 26.980 27.740 0.048 0.000 2.036 226 C HN 1.088 nan 8.230 nan 0.000 0.435 227 G N 3.783 112.597 108.800 0.024 0.000 2.628 227 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.217 227 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.217 227 G C 1.641 176.516 174.900 -0.042 0.000 1.240 227 G CA 2.214 47.315 45.100 0.001 0.000 0.792 227 G HN 0.943 nan 8.290 nan 0.000 0.593 228 T N -0.967 113.563 114.554 -0.041 0.000 2.833 228 T HA 0.051 4.401 4.350 -0.000 0.000 0.269 228 T C 2.423 176.913 174.700 -0.349 0.000 1.054 228 T CA 1.685 63.719 62.100 -0.110 0.000 1.135 228 T CB -0.684 68.198 68.868 0.023 0.000 0.869 228 T HN 0.373 nan 8.240 nan 0.000 0.466 229 G N 1.006 109.666 108.800 -0.233 0.000 2.422 229 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.218 229 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.218 229 G C 1.655 176.439 174.900 -0.193 0.000 1.140 229 G CA 1.187 46.115 45.100 -0.288 0.000 0.775 229 G HN 0.533 nan 8.290 nan 0.000 0.545 230 T N 0.704 115.187 114.554 -0.119 0.000 2.821 230 T HA -0.061 4.288 4.350 -0.000 0.000 0.267 230 T C 2.547 177.186 174.700 -0.102 0.000 1.046 230 T CA 1.011 63.060 62.100 -0.085 0.000 1.139 230 T CB -0.088 68.749 68.868 -0.053 0.000 0.871 230 T HN 0.075 nan 8.240 nan 0.000 0.454 231 V N 1.704 121.540 119.914 -0.131 0.000 2.358 231 V HA -0.128 3.992 4.120 -0.000 0.000 0.246 231 V C 2.885 178.894 176.094 -0.142 0.000 1.047 231 V CA 1.618 63.846 62.300 -0.120 0.000 1.035 231 V CB -1.138 30.610 31.823 -0.124 0.000 0.658 231 V HN 0.509 nan 8.190 nan 0.000 0.452 232 A N 0.018 122.692 122.820 -0.243 0.000 1.933 232 A HA -0.127 4.193 4.320 -0.000 0.000 0.218 232 A C 2.422 179.941 177.584 -0.107 0.000 1.175 232 A CA 2.109 54.017 52.037 -0.215 0.000 0.628 232 A CB -0.736 18.028 19.000 -0.392 0.000 0.814 232 A HN 0.562 nan 8.150 nan 0.000 0.444 233 A N -0.125 122.636 122.820 -0.100 0.000 1.877 233 A HA 0.161 4.481 4.320 -0.000 0.000 0.216 233 A C 2.524 180.093 177.584 -0.025 0.000 1.186 233 A CA 2.152 54.161 52.037 -0.046 0.000 0.620 233 A CB -1.067 17.909 19.000 -0.039 0.000 0.822 233 A HN 1.071 nan 8.150 nan 0.000 0.443 234 A N -0.704 122.095 122.820 -0.035 0.000 1.930 234 A HA 0.041 4.361 4.320 -0.000 0.000 0.217 234 A C 2.230 179.809 177.584 -0.009 0.000 1.175 234 A CA 1.654 53.679 52.037 -0.019 0.000 0.627 234 A CB -0.908 18.077 19.000 -0.025 0.000 0.815 234 A HN 0.361 nan 8.150 nan 0.000 0.443 235 V N -0.113 119.790 119.914 -0.019 0.000 2.287 235 V HA -0.292 3.828 4.120 -0.000 0.000 0.248 235 V C 3.061 179.160 176.094 0.008 0.000 1.053 235 V CA 2.120 64.415 62.300 -0.008 0.000 1.027 235 V CB -1.135 30.677 31.823 -0.019 0.000 0.646 235 V HN 0.617 nan 8.190 nan 0.000 0.447 236 A N -0.517 122.309 122.820 0.010 0.000 1.969 236 A HA -0.040 4.280 4.320 -0.000 0.000 0.218 236 A C 2.352 179.957 177.584 0.034 0.000 1.169 236 A CA 1.935 53.988 52.037 0.028 0.000 0.635 236 A CB -0.591 18.429 19.000 0.033 0.000 0.810 236 A HN 0.577 nan 8.150 nan 0.000 0.445 237 A N -0.598 122.240 122.820 0.030 0.000 1.897 237 A HA 0.102 4.422 4.320 -0.000 0.000 0.215 237 A C 1.965 179.570 177.584 0.035 0.000 1.181 237 A CA 1.392 53.452 52.037 0.039 0.000 0.620 237 A CB -0.480 18.544 19.000 0.039 0.000 0.821 237 A HN 0.355 nan 8.150 nan 0.000 0.443 238 L N -0.094 121.145 121.223 0.026 0.000 1.989 238 L HA -0.174 4.166 4.340 -0.000 0.000 0.211 238 L C 2.985 179.871 176.870 0.027 0.000 1.071 238 L CA 2.105 56.960 54.840 0.025 0.000 0.749 238 L CB -1.501 40.570 42.059 0.019 0.000 0.890 238 L HN 0.426 nan 8.230 nan 0.000 0.431 239 A N -0.965 121.871 122.820 0.027 0.000 1.972 239 A HA -0.116 4.204 4.320 -0.000 0.000 0.219 239 A C 2.407 180.010 177.584 0.033 0.000 1.169 239 A CA 1.654 53.709 52.037 0.029 0.000 0.635 239 A CB -0.671 18.347 19.000 0.030 0.000 0.810 239 A HN 0.418 nan 8.150 nan 0.000 0.446 240 A N -0.693 122.150 122.820 0.038 0.000 2.066 240 A HA 0.306 4.626 4.320 -0.000 0.000 0.218 240 A C 1.933 179.539 177.584 0.037 0.000 1.157 240 A CA 1.470 53.532 52.037 0.042 0.000 0.670 240 A CB -0.743 18.288 19.000 0.052 0.000 0.804 240 A HN 1.120 nan 8.150 nan 0.000 0.453 241 V N -1.851 118.084 119.914 0.035 0.000 3.633 241 V HA 0.451 4.570 4.120 -0.000 0.000 0.283 241 V C 1.550 177.659 176.094 0.026 0.000 1.305 241 V CA 1.068 63.386 62.300 0.031 0.000 1.153 241 V CB -1.318 30.524 31.823 0.032 0.000 0.950 241 V HN 1.284 nan 8.190 nan 0.000 0.432 242 G N -0.084 108.731 108.800 0.025 0.000 2.136 242 G HA2 -0.141 3.818 3.960 -0.000 0.000 0.242 242 G HA3 -0.141 3.818 3.960 -0.000 0.000 0.242 242 G C 0.191 175.103 174.900 0.020 0.000 0.989 242 G CA 0.350 45.463 45.100 0.022 0.000 0.682 242 G HN 0.989 nan 8.290 nan 0.000 0.522 243 S N 0.710 116.423 115.700 0.021 0.000 2.498 243 S HA 0.547 5.017 4.470 -0.000 0.000 0.324 243 S C -1.182 173.429 174.600 0.020 0.000 1.071 243 S CA -0.920 57.292 58.200 0.020 0.000 1.113 243 S CB 2.356 65.568 63.200 0.020 0.000 0.976 243 S HN 0.092 nan 8.310 nan 0.000 0.462 244 P HA 0.015 nan 4.420 nan 0.000 0.223 244 P C 0.453 177.764 177.300 0.019 0.000 1.151 244 P CA 0.822 63.933 63.100 0.018 0.000 0.787 244 P CB 0.058 31.768 31.700 0.017 0.000 0.788 245 T N -4.652 109.915 114.554 0.021 0.000 2.900 245 T HA 0.756 5.105 4.350 -0.000 0.000 0.303 245 T C -0.199 174.516 174.700 0.025 0.000 1.142 245 T CA -0.347 61.769 62.100 0.026 0.000 1.007 245 T CB 2.389 71.275 68.868 0.030 0.000 1.156 245 T HN 0.167 nan 8.240 nan 0.000 0.490 246 G N 0.299 109.116 108.800 0.028 0.000 2.344 246 G HA2 0.498 4.458 3.960 -0.000 0.000 0.282 246 G HA3 0.498 4.458 3.960 -0.000 0.000 0.282 246 G C -1.481 173.433 174.900 0.022 0.000 1.281 246 G CA -0.562 44.551 45.100 0.022 0.000 0.877 246 G HN 0.908 nan 8.290 nan 0.000 0.494 247 T N 0.734 115.295 114.554 0.010 0.000 2.879 247 T HA 0.671 5.021 4.350 -0.000 0.000 0.290 247 T C -0.664 174.032 174.700 -0.006 0.000 0.993 247 T CA -0.261 61.840 62.100 0.002 0.000 0.975 247 T CB 1.155 70.017 68.868 -0.011 0.000 0.981 247 T HN 0.500 nan 8.240 nan 0.000 0.439 248 L N 2.482 123.697 121.223 -0.014 0.000 2.386 248 L HA 0.516 4.856 4.340 -0.000 0.000 0.271 248 L C 0.214 177.050 176.870 -0.058 0.000 0.993 248 L CA -0.908 53.917 54.840 -0.025 0.000 0.819 248 L CB 2.346 44.396 42.059 -0.016 0.000 1.294 248 L HN 0.576 nan 8.230 nan 0.000 0.414 249 T N 2.216 116.721 114.554 -0.082 0.000 2.884 249 T HA 0.343 4.693 4.350 -0.000 0.000 0.298 249 T C -0.162 174.423 174.700 -0.193 0.000 0.998 249 T CA -0.257 61.748 62.100 -0.157 0.000 1.124 249 T CB 1.208 69.965 68.868 -0.186 0.000 0.931 249 T HN 0.203 nan 8.240 nan 0.000 0.531 250 V N 4.242 124.010 119.914 -0.244 0.000 2.376 250 V HA 0.237 4.356 4.120 -0.000 0.000 0.287 250 V C -0.517 175.370 176.094 -0.345 0.000 1.015 250 V CA -0.969 61.196 62.300 -0.226 0.000 0.834 250 V CB 0.825 32.574 31.823 -0.123 0.000 1.001 250 V HN 0.870 nan 8.190 nan 0.000 0.428 251 H N 2.719 121.477 119.070 -0.520 0.000 2.800 251 H HA 0.571 5.127 4.556 -0.000 0.000 0.291 251 H C -0.138 175.038 175.328 -0.253 0.000 1.076 251 H CA 0.189 55.906 56.048 -0.551 0.000 1.452 251 H CB 1.330 30.296 29.762 -1.326 0.000 1.461 251 H HN 0.419 nan 8.280 nan 0.000 0.488 252 V N 5.677 125.565 119.914 -0.042 0.000 2.914 252 V HA 0.317 4.437 4.120 -0.000 0.000 0.314 252 V C -2.084 174.040 176.094 0.051 0.000 1.084 252 V CA -2.454 59.855 62.300 0.014 0.000 0.963 252 V CB 2.469 34.284 31.823 -0.013 0.000 1.025 252 V HN 0.723 nan 8.190 nan 0.000 0.432 253 P HA 0.124 nan 4.420 nan 0.000 0.256 253 P C 0.707 178.031 177.300 0.041 0.000 1.173 253 P CA 1.625 64.760 63.100 0.058 0.000 0.768 253 P CB 0.141 31.866 31.700 0.041 0.000 0.758 254 G N 2.070 110.898 108.800 0.046 0.000 2.278 254 G HA2 0.066 4.025 3.960 -0.000 0.000 0.210 254 G HA3 0.066 4.025 3.960 -0.000 0.000 0.210 254 G C 0.283 175.208 174.900 0.041 0.000 1.000 254 G CA 0.250 45.370 45.100 0.034 0.000 0.635 254 G HN 0.975 nan 8.290 nan 0.000 0.495 255 G N -0.488 108.333 108.800 0.035 0.000 2.368 255 G HA2 0.604 4.563 3.960 -0.000 0.000 0.269 255 G HA3 0.604 4.563 3.960 -0.000 0.000 0.269 255 G C -1.132 173.721 174.900 -0.080 0.000 1.291 255 G CA 0.667 45.772 45.100 0.007 0.000 0.903 255 G HN 1.405 nan 8.290 nan 0.000 0.483 256 E N -1.334 118.773 120.200 -0.155 0.000 2.312 256 E HA 0.758 5.108 4.350 -0.000 0.000 0.267 256 E C -0.410 176.074 176.600 -0.194 0.000 0.894 256 E CA -1.055 55.160 56.400 -0.308 0.000 0.773 256 E CB 2.784 32.115 29.700 -0.615 0.000 1.241 256 E HN 1.362 nan 8.360 nan 0.000 0.432 257 V N -1.248 118.549 119.914 -0.194 0.000 3.160 257 V HA 0.738 4.858 4.120 -0.000 0.000 0.310 257 V C -0.831 175.186 176.094 -0.127 0.000 1.181 257 V CA -0.995 61.236 62.300 -0.115 0.000 1.047 257 V CB 1.810 33.597 31.823 -0.060 0.000 1.068 257 V HN 0.570 nan 8.190 nan 0.000 0.441 258 V N 1.485 121.353 119.914 -0.078 0.000 2.444 258 V HA 0.542 4.662 4.120 -0.000 0.000 0.294 258 V C -0.240 175.841 176.094 -0.022 0.000 1.022 258 V CA -0.457 61.803 62.300 -0.067 0.000 0.850 258 V CB 1.596 33.377 31.823 -0.071 0.000 0.992 258 V HN 0.772 nan 8.190 nan 0.000 0.426 259 V N 3.974 123.877 119.914 -0.019 0.000 2.481 259 V HA 0.530 4.650 4.120 -0.000 0.000 0.286 259 V C 0.322 176.440 176.094 0.040 0.000 1.042 259 V CA -0.180 62.130 62.300 0.016 0.000 0.928 259 V CB 1.951 33.770 31.823 -0.006 0.000 0.986 259 V HN 0.931 nan 8.190 nan 0.000 0.462 260 T N 4.139 118.756 114.554 0.106 0.000 2.812 260 T HA 0.559 4.909 4.350 -0.000 0.000 0.282 260 T C -0.480 174.323 174.700 0.172 0.000 0.990 260 T CA -0.385 61.794 62.100 0.132 0.000 0.960 260 T CB 1.529 70.483 68.868 0.144 0.000 0.948 260 T HN 0.362 nan 8.240 nan 0.000 0.438 261 V N 4.053 124.028 119.914 0.102 0.000 2.398 261 V HA 0.675 4.795 4.120 -0.000 0.000 0.286 261 V C 0.736 176.882 176.094 0.087 0.000 1.026 261 V CA -0.812 61.532 62.300 0.073 0.000 0.868 261 V CB 1.317 33.157 31.823 0.029 0.000 0.982 261 V HN 1.090 nan 8.190 nan 0.000 0.443 262 T N -0.539 114.072 114.554 0.095 0.000 2.870 262 T HA 0.357 4.707 4.350 -0.000 0.000 0.277 262 T C 0.602 175.329 174.700 0.045 0.000 1.000 262 T CA -0.590 61.563 62.100 0.089 0.000 0.982 262 T CB 1.637 70.596 68.868 0.153 0.000 1.249 262 T HN 0.458 nan 8.240 nan 0.000 0.589 263 D N 0.498 120.922 120.400 0.041 0.000 2.097 263 D HA -0.053 4.587 4.640 -0.000 0.000 0.195 263 D C 2.259 178.566 176.300 0.012 0.000 0.989 263 D CA 1.699 55.713 54.000 0.023 0.000 0.827 263 D CB -0.610 40.204 40.800 0.024 0.000 0.966 263 D HN 0.690 nan 8.370 nan 0.000 0.456 264 A N -0.495 122.335 122.820 0.016 0.000 1.898 264 A HA 0.044 4.363 4.320 -0.000 0.000 0.214 264 A C 1.573 179.131 177.584 -0.044 0.000 1.183 264 A CA 1.461 53.497 52.037 -0.002 0.000 0.622 264 A CB 0.162 19.171 19.000 0.015 0.000 0.824 264 A HN 0.309 nan 8.150 nan 0.000 0.444 265 T N -2.563 111.947 114.554 -0.073 0.000 2.626 265 T HA 0.534 4.883 4.350 -0.000 0.000 0.299 265 T C -1.359 173.205 174.700 -0.225 0.000 1.181 265 T CA 0.251 62.235 62.100 -0.193 0.000 1.053 265 T CB 1.096 69.762 68.868 -0.336 0.000 1.566 265 T HN 0.840 nan 8.240 nan 0.000 0.486 266 S N 0.207 115.674 115.700 -0.388 0.000 2.564 266 S HA 0.846 5.315 4.470 -0.000 0.000 0.274 266 S C -1.765 172.526 174.600 -0.514 0.000 1.124 266 S CA -0.735 57.294 58.200 -0.286 0.000 0.869 266 S CB 1.343 64.459 63.200 -0.140 0.000 1.105 266 S HN 0.498 nan 8.310 nan 0.000 0.472 267 F N 0.951 120.889 119.950 -0.020 0.000 2.540 267 F HA 0.679 5.205 4.527 -0.000 0.000 0.317 267 F C -0.664 175.124 175.800 -0.020 0.000 1.104 267 F CA -0.919 57.071 58.000 -0.016 0.000 0.913 267 F CB 2.005 41.002 39.000 -0.004 0.000 1.170 267 F HN 0.593 nan 8.300 nan 0.000 0.450 268 L N 4.308 125.622 121.223 0.152 0.000 2.313 268 L HA 0.620 4.960 4.340 -0.000 0.000 0.283 268 L C -0.755 176.172 176.870 0.096 0.000 1.013 268 L CA -0.549 54.341 54.840 0.084 0.000 0.816 268 L CB 1.328 43.404 42.059 0.029 0.000 1.236 268 L HN 0.706 nan 8.230 nan 0.000 0.419 269 R N 3.673 124.214 120.500 0.069 0.000 2.480 269 R HA 0.836 5.175 4.340 -0.000 0.000 0.306 269 R C -0.832 175.485 176.300 0.029 0.000 0.958 269 R CA -0.254 55.885 56.100 0.065 0.000 0.861 269 R CB 1.552 31.886 30.300 0.056 0.000 1.171 269 R HN 0.908 nan 8.270 nan 0.000 0.445 270 G N 3.423 112.248 108.800 0.042 0.000 2.600 270 G HA2 0.453 4.413 3.960 -0.000 0.000 0.293 270 G HA3 0.453 4.413 3.960 -0.000 0.000 0.293 270 G C -3.060 171.868 174.900 0.047 0.000 1.408 270 G CA -1.007 44.110 45.100 0.030 0.000 0.782 270 G HN 0.429 nan 8.290 nan 0.000 0.482 271 P HA 0.447 nan 4.420 nan 0.000 0.276 271 P C -0.546 176.808 177.300 0.090 0.000 1.244 271 P CA -0.160 62.981 63.100 0.070 0.000 0.801 271 P CB 1.856 33.610 31.700 0.089 0.000 1.006 272 S N 0.416 116.163 115.700 0.078 0.000 2.540 272 S HA 0.564 5.034 4.470 -0.000 0.000 0.275 272 S C -1.414 173.251 174.600 0.108 0.000 1.123 272 S CA -0.588 57.679 58.200 0.112 0.000 0.907 272 S CB 0.880 64.192 63.200 0.185 0.000 1.081 272 S HN 0.156 nan 8.310 nan 0.000 0.476 273 V N 4.876 124.746 119.914 -0.074 0.000 2.588 273 V HA 0.546 4.666 4.120 -0.000 0.000 0.304 273 V C -0.818 175.140 176.094 -0.227 0.000 1.042 273 V CA -0.670 61.486 62.300 -0.240 0.000 0.877 273 V CB 1.706 33.188 31.823 -0.569 0.000 0.996 273 V HN 0.862 nan 8.190 nan 0.000 0.425 274 L N 4.587 125.681 121.223 -0.215 0.000 2.294 274 L HA 0.420 4.760 4.340 -0.000 0.000 0.283 274 L C 0.777 177.538 176.870 -0.183 0.000 1.015 274 L CA -0.281 54.429 54.840 -0.218 0.000 0.831 274 L CB 1.698 43.563 42.059 -0.323 0.000 1.217 274 L HN 0.494 nan 8.230 nan 0.000 0.420 275 V N 2.308 122.162 119.914 -0.099 0.000 2.535 275 V HA 0.175 4.295 4.120 -0.000 0.000 0.246 275 V C 0.887 176.952 176.094 -0.048 0.000 1.045 275 V CA 1.244 63.513 62.300 -0.053 0.000 1.058 275 V CB 0.184 32.029 31.823 0.037 0.000 0.689 275 V HN 0.796 nan 8.190 nan 0.000 0.461 276 A N -0.276 122.516 122.820 -0.046 0.000 2.594 276 A HA 0.835 5.155 4.320 -0.000 0.000 0.295 276 A C -0.757 176.709 177.584 -0.197 0.000 1.071 276 A CA -0.737 51.258 52.037 -0.071 0.000 0.685 276 A CB 1.591 20.606 19.000 0.025 0.000 1.285 276 A HN 0.256 nan 8.150 nan 0.000 0.405 277 R N -0.065 120.252 120.500 -0.306 0.000 2.725 277 R HA 0.786 5.126 4.340 -0.000 0.000 0.277 277 R C 0.088 176.018 176.300 -0.618 0.000 0.987 277 R CA -0.180 55.622 56.100 -0.497 0.000 0.901 277 R CB 2.536 32.676 30.300 -0.267 0.000 1.207 277 R HN 1.600 nan 8.270 nan 0.000 0.463 278 G N 0.827 109.087 108.800 -0.900 0.000 2.399 278 G HA2 0.099 4.059 3.960 -0.000 0.000 0.256 278 G HA3 0.099 4.059 3.960 -0.000 0.000 0.256 278 G C -1.873 172.844 174.900 -0.304 0.000 1.236 278 G CA -0.633 44.156 45.100 -0.519 0.000 0.914 278 G HN 0.449 nan 8.290 nan 0.000 0.482 279 D N 0.570 121.025 120.400 0.092 0.000 2.505 279 D HA 0.513 5.153 4.640 -0.000 0.000 0.249 279 D C -0.560 175.922 176.300 0.303 0.000 1.082 279 D CA -0.384 53.734 54.000 0.197 0.000 0.839 279 D CB 2.465 43.308 40.800 0.072 0.000 1.317 279 D HN 0.083 nan 8.370 nan 0.000 0.497 280 L N 1.507 122.877 121.223 0.245 0.000 2.397 280 L HA 0.293 4.633 4.340 -0.000 0.000 0.271 280 L C 0.831 177.769 176.870 0.113 0.000 1.148 280 L CA -0.590 54.296 54.840 0.077 0.000 0.825 280 L CB 0.380 42.498 42.059 0.098 0.000 1.117 280 L HN 0.417 nan 8.230 nan 0.000 0.456 281 A N 2.638 125.524 122.820 0.110 0.000 2.492 281 A HA 0.149 4.469 4.320 -0.000 0.000 0.254 281 A C 0.996 178.742 177.584 0.271 0.000 1.091 281 A CA -0.390 51.743 52.037 0.160 0.000 0.768 281 A CB -0.185 18.899 19.000 0.140 0.000 1.028 281 A HN 0.811 nan 8.150 nan 0.000 0.498 282 D N 2.113 122.630 120.400 0.194 0.000 2.123 282 D HA -0.159 4.481 4.640 -0.000 0.000 0.196 282 D C 0.834 177.290 176.300 0.260 0.000 0.992 282 D CA 1.765 55.892 54.000 0.212 0.000 0.833 282 D CB -0.099 40.777 40.800 0.127 0.000 0.954 282 D HN 0.651 nan 8.370 nan 0.000 0.455 283 D N -0.262 120.263 120.400 0.209 0.000 2.149 283 D HA -0.141 4.498 4.640 -0.000 0.000 0.198 283 D C 1.789 178.211 176.300 0.204 0.000 0.990 283 D CA 0.526 54.630 54.000 0.174 0.000 0.839 283 D CB -0.442 40.441 40.800 0.138 0.000 0.948 283 D HN 0.346 nan 8.370 nan 0.000 0.460 284 W N 0.776 122.133 121.300 0.096 0.000 2.355 284 W HA -0.143 4.517 4.660 -0.001 0.000 0.309 284 W C 2.298 178.887 176.519 0.116 0.000 1.206 284 W CA 1.208 58.603 57.345 0.083 0.000 1.284 284 W CB -0.507 28.996 29.460 0.073 0.000 1.145 284 W HN 0.076 nan 8.180 nan 0.000 0.502 285 W N 1.826 123.208 121.300 0.137 0.000 2.338 285 W HA -0.285 4.375 4.660 -0.000 0.000 0.304 285 W C 1.665 178.099 176.519 -0.142 0.000 1.212 285 W CA 2.124 59.450 57.345 -0.032 0.000 1.264 285 W CB -0.779 28.750 29.460 0.114 0.000 1.142 285 W HN -0.069 nan 8.180 nan 0.000 0.512 286 N N 1.093 119.812 118.700 0.031 0.000 2.058 286 N HA -0.165 4.575 4.740 -0.000 0.000 0.191 286 N C 1.793 177.177 175.510 -0.210 0.000 1.037 286 N CA 2.236 55.236 53.050 -0.082 0.000 0.848 286 N CB -1.243 37.265 38.487 0.036 0.000 1.021 286 N HN 0.121 nan 8.380 nan 0.000 0.422 287 A N 0.435 123.135 122.820 -0.199 0.000 2.239 287 A HA 0.048 4.367 4.320 -0.000 0.000 0.209 287 A C 0.735 178.110 177.584 -0.350 0.000 1.171 287 A CA 0.460 52.363 52.037 -0.223 0.000 0.768 287 A CB -0.233 18.676 19.000 -0.152 0.000 0.790 287 A HN 0.090 nan 8.150 nan 0.000 0.478 288 M N 1.106 120.396 119.600 -0.517 0.000 3.117 288 M HA 0.314 4.794 4.480 -0.000 0.000 0.292 288 M C 0.902 176.926 176.300 -0.459 0.000 1.357 288 M CA -0.164 54.787 55.300 -0.582 0.000 1.463 288 M CB -1.205 30.855 32.600 -0.899 0.000 1.105 288 M HN 0.517 nan 8.290 nan 0.000 0.553 289 G N 0.000 108.611 108.800 -0.315 0.000 5.446 289 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 289 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 289 G CA 0.000 44.955 45.100 -0.242 0.000 0.502 289 G HN 0.000 nan 8.290 nan 0.000 0.925