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 3khp_1_C DATA FIRST_RESID 3 DATA SEQUENCE IDPNSIGAVT EPMLFEWTDR DTLLYAIGVG AGTGDLAFTT ENSHGIDQQV DATA SEQUENCE LPTYAVICCP AFGAAAKVXX XXXXXLLHGS QGIRLHAPLP AAGKLSVVTE DATA SEQUENCE VADIQDXXXX XXAIVVLRGR GCDPESGSLV AETLTTLVLX XXXXXXXXXX DATA SEQUENCE ERPAAPEFPD RHPDARIDMP TREDQALIYR LSGDRNPLHS DPWFATQLAG DATA SEQUENCE FPKPILHGLC TYGVAGRALV AELGGGVAAN ITSIAARFTK PVFPGETLST DATA SEQUENCE VIWRTEPGRA VFRTEVAGSX XAEARVVLDD GAVEYVA 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 3 I HA 0.000 nan 4.170 nan 0.000 0.288 3 I C 0.000 176.122 176.117 0.009 0.000 1.063 3 I CA 0.000 61.306 61.300 0.011 0.000 1.566 3 I CB 0.000 38.006 38.000 0.011 0.000 1.214 4 D N 3.347 123.752 120.400 0.009 0.000 2.426 4 D HA 0.216 4.857 4.640 0.001 0.000 0.261 4 D C -1.739 174.565 176.300 0.008 0.000 1.245 4 D CA -0.908 53.097 54.000 0.008 0.000 0.917 4 D CB 0.289 41.094 40.800 0.008 0.000 1.123 4 D HN 0.225 nan 8.370 nan 0.000 0.508 5 P HA 0.029 nan 4.420 nan 0.000 0.239 5 P C 1.523 178.827 177.300 0.006 0.000 1.184 5 P CA 0.988 64.092 63.100 0.006 0.000 0.760 5 P CB -0.156 31.547 31.700 0.005 0.000 0.884 6 N N 0.122 118.826 118.700 0.006 0.000 2.453 6 N HA -0.123 4.618 4.740 0.001 0.000 0.183 6 N C 1.686 177.200 175.510 0.007 0.000 1.041 6 N CA 1.319 54.373 53.050 0.006 0.000 0.900 6 N CB -1.126 37.364 38.487 0.006 0.000 0.961 6 N HN 0.295 nan 8.380 nan 0.000 0.443 7 S N -0.407 115.297 115.700 0.007 0.000 2.607 7 S HA 0.169 4.639 4.470 0.001 0.000 0.224 7 S C 0.585 175.190 174.600 0.008 0.000 0.969 7 S CA -0.451 57.754 58.200 0.008 0.000 0.927 7 S CB -0.806 62.400 63.200 0.009 0.000 0.772 7 S HN 0.541 nan 8.310 nan 0.000 0.533 8 I N 2.172 122.746 120.570 0.007 0.000 2.775 8 I HA 0.228 4.398 4.170 0.001 0.000 0.290 8 I C 1.674 177.795 176.117 0.007 0.000 1.203 8 I CA 1.224 62.528 61.300 0.007 0.000 1.433 8 I CB 0.032 38.036 38.000 0.007 0.000 1.354 8 I HN 0.487 nan 8.210 nan 0.000 0.579 9 G N 4.059 112.864 108.800 0.008 0.000 2.179 9 G HA2 -0.244 3.717 3.960 0.001 0.000 0.260 9 G HA3 -0.244 3.717 3.960 0.001 0.000 0.260 9 G C 0.429 175.334 174.900 0.008 0.000 0.977 9 G CA 0.018 45.123 45.100 0.008 0.000 0.641 9 G HN 1.027 nan 8.290 nan 0.000 0.533 10 A N -0.426 122.399 122.820 0.008 0.000 2.425 10 A HA 0.732 5.052 4.320 0.001 0.000 0.242 10 A C 0.688 178.278 177.584 0.010 0.000 1.077 10 A CA 0.656 52.699 52.037 0.009 0.000 0.781 10 A CB 0.781 19.786 19.000 0.009 0.000 1.020 10 A HN 1.981 nan 8.150 nan 0.000 0.494 11 V N -0.367 119.554 119.914 0.011 0.000 2.876 11 V HA 0.845 4.966 4.120 0.001 0.000 0.312 11 V C -0.003 176.099 176.094 0.013 0.000 1.085 11 V CA -0.072 62.235 62.300 0.012 0.000 0.945 11 V CB 1.274 33.104 31.823 0.012 0.000 1.017 11 V HN 1.319 nan 8.190 nan 0.000 0.428 12 T N 0.343 114.906 114.554 0.015 0.000 2.913 12 T HA 0.488 4.839 4.350 0.001 0.000 0.287 12 T C 0.072 174.784 174.700 0.019 0.000 1.008 12 T CA -0.510 61.601 62.100 0.018 0.000 1.067 12 T CB 1.085 69.966 68.868 0.020 0.000 0.996 12 T HN 0.871 nan 8.240 nan 0.000 0.513 13 E N 2.207 122.419 120.200 0.020 0.000 2.422 13 E HA 0.155 4.506 4.350 0.001 0.000 0.260 13 E C -2.135 174.481 176.600 0.027 0.000 1.108 13 E CA -1.236 55.176 56.400 0.021 0.000 0.943 13 E CB -0.110 29.602 29.700 0.020 0.000 0.961 13 E HN 0.528 nan 8.360 nan 0.000 0.443 14 P HA 0.015 nan 4.420 nan 0.000 0.266 14 P C -0.432 176.895 177.300 0.045 0.000 1.195 14 P CA 0.623 63.745 63.100 0.037 0.000 0.768 14 P CB 0.431 32.151 31.700 0.035 0.000 0.838 15 M N 2.893 122.529 119.600 0.061 0.000 2.326 15 M HA 0.307 4.788 4.480 0.001 0.000 0.306 15 M C -1.238 175.125 176.300 0.106 0.000 1.054 15 M CA -1.274 54.072 55.300 0.077 0.000 0.922 15 M CB 1.367 34.020 32.600 0.088 0.000 1.632 15 M HN 0.084 nan 8.290 nan 0.000 0.436 16 L N 5.265 126.544 121.223 0.094 0.000 2.385 16 L HA 0.312 4.653 4.340 0.001 0.000 0.281 16 L C -1.432 175.535 176.870 0.162 0.000 1.106 16 L CA 0.604 55.509 54.840 0.107 0.000 0.856 16 L CB -0.059 42.030 42.059 0.049 0.000 1.186 16 L HN 0.551 nan 8.230 nan 0.000 0.453 17 F N 4.622 124.640 119.950 0.115 0.000 2.415 17 F HA 0.454 4.982 4.527 0.001 0.000 0.348 17 F C 0.203 176.176 175.800 0.289 0.000 1.119 17 F CA -0.267 57.836 58.000 0.173 0.000 1.069 17 F CB 0.826 39.917 39.000 0.152 0.000 1.124 17 F HN 0.501 nan 8.300 nan 0.000 0.472 18 E N 5.483 125.524 120.200 -0.266 0.000 2.266 18 E HA 0.414 4.765 4.350 0.001 0.000 0.268 18 E C -1.810 174.751 176.600 -0.065 0.000 0.879 18 E CA -0.798 55.535 56.400 -0.112 0.000 0.762 18 E CB 2.072 31.669 29.700 -0.171 0.000 1.199 18 E HN 0.650 nan 8.360 nan 0.000 0.422 19 W N 1.247 122.505 121.300 -0.070 0.000 3.213 19 W HA 0.546 5.207 4.660 0.001 0.000 0.318 19 W C -1.043 175.490 176.519 0.023 0.000 1.248 19 W CA -0.746 56.609 57.345 0.016 0.000 1.187 19 W CB 0.198 29.825 29.460 0.278 0.000 1.403 19 W HN 0.423 nan 8.180 nan 0.000 0.556 20 T N -1.598 113.055 114.554 0.164 0.000 2.870 20 T HA 0.306 4.657 4.350 0.001 0.000 0.277 20 T C 0.719 175.518 174.700 0.164 0.000 1.000 20 T CA 0.238 62.371 62.100 0.056 0.000 0.982 20 T CB 1.279 70.162 68.868 0.025 0.000 1.249 20 T HN 0.640 nan 8.240 nan 0.000 0.589 21 D N -0.278 120.173 120.400 0.086 0.000 2.218 21 D HA -0.178 4.462 4.640 0.001 0.000 0.204 21 D C 1.868 178.216 176.300 0.079 0.000 0.976 21 D CA 0.887 54.939 54.000 0.087 0.000 0.853 21 D CB -0.410 40.419 40.800 0.049 0.000 0.939 21 D HN 0.616 nan 8.370 nan 0.000 0.481 22 R N 0.649 121.194 120.500 0.074 0.000 2.091 22 R HA -0.152 4.189 4.340 0.001 0.000 0.238 22 R C 1.344 177.693 176.300 0.082 0.000 1.136 22 R CA 1.787 57.927 56.100 0.066 0.000 0.959 22 R CB -0.098 30.236 30.300 0.056 0.000 0.856 22 R HN 0.152 nan 8.270 nan 0.000 0.437 23 D N -0.458 120.016 120.400 0.123 0.000 2.097 23 D HA -0.128 4.513 4.640 0.001 0.000 0.197 23 D C 1.893 178.219 176.300 0.044 0.000 0.984 23 D CA 2.139 56.228 54.000 0.147 0.000 0.826 23 D CB -0.304 40.666 40.800 0.283 0.000 0.973 23 D HN 0.454 nan 8.370 nan 0.000 0.460 24 T N -0.499 114.000 114.554 -0.092 0.000 2.904 24 T HA -0.016 4.334 4.350 0.001 0.000 0.267 24 T C 2.421 177.099 174.700 -0.036 0.000 1.059 24 T CA 0.387 62.302 62.100 -0.308 0.000 1.137 24 T CB -0.521 68.129 68.868 -0.364 0.000 0.879 24 T HN 0.066 nan 8.240 nan 0.000 0.467 25 L N -0.025 121.215 121.223 0.028 0.000 2.056 25 L HA 0.059 4.400 4.340 0.001 0.000 0.207 25 L C 2.602 179.514 176.870 0.069 0.000 1.078 25 L CA 0.734 55.611 54.840 0.062 0.000 0.749 25 L CB -0.686 41.406 42.059 0.054 0.000 0.901 25 L HN 0.203 nan 8.230 nan 0.000 0.433 26 L N -0.748 120.515 121.223 0.068 0.000 2.042 26 L HA -0.282 4.058 4.340 0.001 0.000 0.210 26 L C 2.481 179.393 176.870 0.069 0.000 1.076 26 L CA 1.858 56.735 54.840 0.060 0.000 0.749 26 L CB -0.844 41.251 42.059 0.060 0.000 0.893 26 L HN 0.220 nan 8.230 nan 0.000 0.432 27 Y N 0.095 120.390 120.300 -0.008 0.000 2.128 27 Y HA -0.268 4.283 4.550 0.001 0.000 0.284 27 Y C 2.387 178.310 175.900 0.039 0.000 1.154 27 Y CA 2.195 60.307 58.100 0.020 0.000 1.149 27 Y CB -0.554 37.962 38.460 0.094 0.000 0.976 27 Y HN 0.242 nan 8.280 nan 0.000 0.505 28 A N 0.444 123.332 122.820 0.113 0.000 1.908 28 A HA -0.190 4.131 4.320 0.001 0.000 0.218 28 A C 2.260 179.815 177.584 -0.049 0.000 1.181 28 A CA 2.108 54.154 52.037 0.015 0.000 0.627 28 A CB -1.166 17.911 19.000 0.128 0.000 0.818 28 A HN 0.608 nan 8.150 nan 0.000 0.445 29 I N -0.397 120.167 120.570 -0.010 0.000 2.315 29 I HA -0.149 4.022 4.170 0.001 0.000 0.248 29 I C 2.671 178.761 176.117 -0.045 0.000 1.117 29 I CA 0.880 62.173 61.300 -0.011 0.000 1.404 29 I CB -0.658 37.349 38.000 0.012 0.000 1.071 29 I HN 0.386 nan 8.210 nan 0.000 0.419 30 G N 1.110 109.866 108.800 -0.074 0.000 2.469 30 G HA2 -0.222 3.738 3.960 0.001 0.000 0.220 30 G HA3 -0.222 3.738 3.960 0.001 0.000 0.220 30 G C 1.455 176.321 174.900 -0.057 0.000 1.136 30 G CA 1.304 46.377 45.100 -0.044 0.000 0.759 30 G HN 0.420 nan 8.290 nan 0.000 0.562 31 V N -2.577 117.205 119.914 -0.220 0.000 3.331 31 V HA 0.639 4.760 4.120 0.001 0.000 0.332 31 V C 1.462 177.466 176.094 -0.151 0.000 1.341 31 V CA 0.300 62.455 62.300 -0.240 0.000 1.218 31 V CB -0.560 31.038 31.823 -0.376 0.000 1.152 31 V HN 1.117 nan 8.190 nan 0.000 0.445 32 G N -0.397 108.346 108.800 -0.095 0.000 2.175 32 G HA2 -0.087 3.874 3.960 0.001 0.000 0.244 32 G HA3 -0.087 3.874 3.960 0.001 0.000 0.244 32 G C 0.451 175.335 174.900 -0.026 0.000 0.982 32 G CA 0.140 45.207 45.100 -0.054 0.000 0.641 32 G HN 1.671 nan 8.290 nan 0.000 0.527 33 A N -0.148 122.662 122.820 -0.016 0.000 2.445 33 A HA 0.811 5.132 4.320 0.001 0.000 0.242 33 A C 1.090 178.703 177.584 0.047 0.000 1.075 33 A CA 1.378 53.445 52.037 0.048 0.000 0.777 33 A CB 0.752 19.825 19.000 0.122 0.000 1.013 33 A HN 1.885 nan 8.150 nan 0.000 0.493 34 G N -1.047 107.786 108.800 0.055 0.000 3.107 34 G HA2 0.429 4.390 3.960 0.001 0.000 0.233 34 G HA3 0.429 4.390 3.960 0.001 0.000 0.233 34 G C 0.794 175.713 174.900 0.032 0.000 1.168 34 G CA 0.594 45.715 45.100 0.035 0.000 0.801 34 G HN 1.156 nan 8.290 nan 0.000 0.605 35 T N -2.099 112.466 114.554 0.018 0.000 3.035 35 T HA 0.120 4.471 4.350 0.001 0.000 0.268 35 T C 1.997 176.699 174.700 0.003 0.000 1.109 35 T CA 1.714 63.820 62.100 0.010 0.000 1.119 35 T CB -0.067 68.805 68.868 0.006 0.000 0.900 35 T HN 0.832 nan 8.240 nan 0.000 0.503 36 G N 0.786 109.591 108.800 0.007 0.000 2.985 36 G HA2 0.146 4.107 3.960 0.001 0.000 0.209 36 G HA3 0.146 4.107 3.960 0.001 0.000 0.209 36 G C 0.263 175.161 174.900 -0.004 0.000 1.165 36 G CA -0.145 44.955 45.100 -0.000 0.000 0.776 36 G HN 0.528 nan 8.290 nan 0.000 0.541 37 D N 0.730 121.135 120.400 0.009 0.000 2.963 37 D HA 0.184 4.825 4.640 0.001 0.000 0.361 37 D C 1.610 177.858 176.300 -0.085 0.000 1.317 37 D CA -0.276 53.723 54.000 -0.003 0.000 0.832 37 D CB 0.857 41.780 40.800 0.204 0.000 1.135 37 D HN 0.153 nan 8.370 nan 0.000 0.476 38 L N 0.647 121.805 121.223 -0.110 0.000 2.187 38 L HA -0.155 4.186 4.340 0.001 0.000 0.213 38 L C 2.535 179.310 176.870 -0.158 0.000 1.100 38 L CA 1.032 55.816 54.840 -0.094 0.000 0.765 38 L CB -0.244 41.775 42.059 -0.067 0.000 0.904 38 L HN 0.154 nan 8.230 nan 0.000 0.437 39 A N -0.280 122.337 122.820 -0.339 0.000 2.019 39 A HA -0.151 4.170 4.320 0.001 0.000 0.219 39 A C 1.797 179.180 177.584 -0.335 0.000 1.164 39 A CA 1.491 53.276 52.037 -0.420 0.000 0.644 39 A CB -0.439 18.166 19.000 -0.658 0.000 0.805 39 A HN 0.379 nan 8.150 nan 0.000 0.449 40 F N -0.577 119.375 119.950 0.003 0.000 2.622 40 F HA 0.084 4.612 4.527 0.001 0.000 0.288 40 F C 2.426 178.232 175.800 0.011 0.000 1.120 40 F CA 1.222 59.227 58.000 0.009 0.000 1.423 40 F CB -0.621 38.386 39.000 0.013 0.000 1.127 40 F HN 0.233 nan 8.300 nan 0.000 0.588 41 T N -3.141 111.500 114.554 0.145 0.000 3.040 41 T HA 0.203 4.554 4.350 0.001 0.000 0.250 41 T C 0.663 175.392 174.700 0.047 0.000 1.058 41 T CA 0.549 62.703 62.100 0.090 0.000 0.988 41 T CB -0.638 68.274 68.868 0.075 0.000 0.993 41 T HN 0.156 nan 8.240 nan 0.000 0.519 42 T N -0.643 113.925 114.554 0.025 0.000 2.896 42 T HA 0.568 4.919 4.350 0.001 0.000 0.297 42 T C 0.207 174.912 174.700 0.008 0.000 1.108 42 T CA -0.643 61.465 62.100 0.014 0.000 1.004 42 T CB 2.523 71.392 68.868 0.003 0.000 1.159 42 T HN 0.084 nan 8.240 nan 0.000 0.499 43 E N 0.981 121.188 120.200 0.011 0.000 2.490 43 E HA 0.032 4.383 4.350 0.001 0.000 0.209 43 E C 0.313 176.914 176.600 0.001 0.000 0.971 43 E CA 0.196 56.601 56.400 0.009 0.000 0.988 43 E CB -0.025 29.685 29.700 0.017 0.000 1.029 43 E HN 0.720 nan 8.360 nan 0.000 0.496 44 N N 0.421 119.123 118.700 0.004 0.000 2.305 44 N HA 0.102 4.843 4.740 0.001 0.000 0.248 44 N C -0.784 174.736 175.510 0.016 0.000 1.290 44 N CA -0.426 52.628 53.050 0.008 0.000 0.873 44 N CB 0.268 38.762 38.487 0.012 0.000 1.261 44 N HN -0.180 nan 8.380 nan 0.000 0.504 45 S N 0.478 116.183 115.700 0.008 0.000 2.565 45 S HA 0.047 4.518 4.470 0.001 0.000 0.274 45 S C -0.220 174.398 174.600 0.030 0.000 1.309 45 S CA -0.375 57.839 58.200 0.024 0.000 1.043 45 S CB 0.379 63.581 63.200 0.004 0.000 0.939 45 S HN 0.532 nan 8.310 nan 0.000 0.504 46 H N 1.366 120.423 119.070 -0.021 0.000 3.107 46 H HA 0.323 4.879 4.556 0.001 0.000 0.301 46 H C 1.374 176.688 175.328 -0.024 0.000 0.981 46 H CA 1.421 57.458 56.048 -0.019 0.000 1.443 46 H CB -0.312 29.440 29.762 -0.016 0.000 1.479 46 H HN 0.886 nan 8.280 nan 0.000 0.564 47 G N 4.300 112.782 108.800 -0.530 0.000 2.153 47 G HA2 -0.243 3.717 3.960 0.001 0.000 0.252 47 G HA3 -0.243 3.717 3.960 0.001 0.000 0.252 47 G C 0.016 174.810 174.900 -0.178 0.000 0.994 47 G CA 0.406 45.279 45.100 -0.378 0.000 0.698 47 G HN 0.664 nan 8.290 nan 0.000 0.521 48 I N 1.147 121.638 120.570 -0.130 0.000 2.497 48 I HA 0.273 4.444 4.170 0.001 0.000 0.284 48 I C -0.969 175.101 176.117 -0.079 0.000 1.060 48 I CA -0.951 60.289 61.300 -0.099 0.000 1.071 48 I CB 1.587 39.530 38.000 -0.095 0.000 1.216 48 I HN -0.104 nan 8.210 nan 0.000 0.442 49 D N 5.813 126.172 120.400 -0.069 0.000 2.302 49 D HA 0.080 4.720 4.640 0.001 0.000 0.248 49 D C -0.009 176.267 176.300 -0.039 0.000 1.094 49 D CA -0.144 53.831 54.000 -0.043 0.000 0.897 49 D CB 1.409 42.192 40.800 -0.028 0.000 1.200 49 D HN 0.485 nan 8.370 nan 0.000 0.429 50 Q N 1.408 121.200 119.800 -0.013 0.000 2.330 50 Q HA 0.006 4.347 4.340 0.001 0.000 0.279 50 Q C -0.656 175.371 176.000 0.044 0.000 1.024 50 Q CA 0.284 56.093 55.803 0.009 0.000 0.900 50 Q CB 0.595 29.353 28.738 0.033 0.000 1.221 50 Q HN 0.337 nan 8.270 nan 0.000 0.396 51 Q N 1.729 121.583 119.800 0.090 0.000 2.306 51 Q HA 0.520 4.860 4.340 0.001 0.000 0.265 51 Q C -1.253 174.909 176.000 0.269 0.000 1.022 51 Q CA -0.865 55.051 55.803 0.188 0.000 0.853 51 Q CB 2.415 31.301 28.738 0.247 0.000 1.327 51 Q HN 0.431 nan 8.270 nan 0.000 0.449 52 V N 2.967 122.982 119.914 0.170 0.000 2.394 52 V HA 0.285 4.405 4.120 0.001 0.000 0.282 52 V C -0.112 175.999 176.094 0.028 0.000 1.031 52 V CA -0.666 61.676 62.300 0.071 0.000 0.881 52 V CB 1.115 32.944 31.823 0.010 0.000 0.982 52 V HN 0.621 nan 8.190 nan 0.000 0.451 53 L N 8.044 129.237 121.223 -0.050 0.000 2.455 53 L HA 0.190 4.531 4.340 0.001 0.000 0.272 53 L C -0.816 176.026 176.870 -0.047 0.000 1.174 53 L CA -1.158 53.610 54.840 -0.121 0.000 0.869 53 L CB 0.679 42.665 42.059 -0.122 0.000 1.130 53 L HN 0.480 nan 8.230 nan 0.000 0.474 54 P HA -0.180 nan 4.420 nan 0.000 0.219 54 P C 1.292 178.570 177.300 -0.036 0.000 1.146 54 P CA 1.426 64.504 63.100 -0.036 0.000 0.808 54 P CB -0.192 31.482 31.700 -0.044 0.000 0.779 55 T N -4.811 109.736 114.554 -0.013 0.000 3.025 55 T HA -0.203 4.148 4.350 0.001 0.000 0.270 55 T C 1.685 176.344 174.700 -0.069 0.000 1.126 55 T CA 0.389 62.531 62.100 0.070 0.000 1.105 55 T CB -1.420 67.544 68.868 0.160 0.000 0.884 55 T HN -0.009 nan 8.240 nan 0.000 0.522 56 Y N 2.199 122.213 120.300 -0.477 0.000 2.483 56 Y HA 0.168 4.719 4.550 0.001 0.000 0.291 56 Y C 2.452 178.020 175.900 -0.554 0.000 1.143 56 Y CA -0.133 57.439 58.100 -0.880 0.000 1.289 56 Y CB -0.831 37.120 38.460 -0.848 0.000 0.983 56 Y HN 0.351 nan 8.280 nan 0.000 0.556 57 A N -0.152 122.450 122.820 -0.364 0.000 1.986 57 A HA -0.241 4.079 4.320 0.001 0.000 0.220 57 A C 2.302 179.646 177.584 -0.401 0.000 1.171 57 A CA 2.364 54.198 52.037 -0.339 0.000 0.640 57 A CB -1.571 17.345 19.000 -0.140 0.000 0.811 57 A HN 0.561 nan 8.150 nan 0.000 0.451 58 V N -2.820 116.905 119.914 -0.316 0.000 2.913 58 V HA -0.101 4.020 4.120 0.001 0.000 0.260 58 V C 1.862 177.714 176.094 -0.403 0.000 1.098 58 V CA 1.547 63.699 62.300 -0.246 0.000 1.121 58 V CB -0.692 31.088 31.823 -0.070 0.000 0.714 58 V HN 0.429 nan 8.190 nan 0.000 0.487 59 I N 1.319 121.460 120.570 -0.716 0.000 2.810 59 I HA 0.009 4.180 4.170 0.001 0.000 0.262 59 I C 2.597 177.878 176.117 -1.393 0.000 1.131 59 I CA 1.622 62.378 61.300 -0.906 0.000 1.453 59 I CB -1.046 36.315 38.000 -1.065 0.000 1.161 59 I HN 0.641 nan 8.210 nan 0.000 0.444 60 C N -1.158 117.216 119.300 -1.543 0.000 2.618 60 C HA 0.223 4.684 4.460 0.001 0.000 0.264 60 C C 1.581 176.111 174.990 -0.767 0.000 1.334 60 C CA -0.703 57.398 59.018 -1.530 0.000 1.731 60 C CB -1.562 25.477 27.740 -1.168 0.000 1.852 60 C HN 0.605 nan 8.230 nan 0.000 0.566 61 C N 3.197 122.159 119.300 -0.565 0.000 3.290 61 C HA 0.433 4.894 4.460 0.001 0.000 0.206 61 C C -2.488 172.361 174.990 -0.235 0.000 1.639 61 C CA -1.722 57.129 59.018 -0.278 0.000 1.408 61 C CB -0.689 26.948 27.740 -0.172 0.000 2.197 61 C HN 0.533 nan 8.230 nan 0.000 0.508 62 P HA 0.170 nan 4.420 nan 0.000 0.271 62 P C 0.448 177.694 177.300 -0.090 0.000 1.226 62 P CA 0.636 63.628 63.100 -0.180 0.000 0.765 62 P CB 1.287 32.881 31.700 -0.177 0.000 0.835 63 A N 2.942 125.720 122.820 -0.069 0.000 2.168 63 A HA 0.023 4.343 4.320 0.001 0.000 0.215 63 A C 2.152 179.724 177.584 -0.020 0.000 1.152 63 A CA 1.097 53.113 52.037 -0.035 0.000 0.716 63 A CB -1.556 17.427 19.000 -0.028 0.000 0.794 63 A HN 0.504 nan 8.150 nan 0.000 0.465 64 F N -0.198 119.738 119.950 -0.022 0.000 2.546 64 F HA 0.217 4.744 4.527 0.001 0.000 0.298 64 F C 2.284 178.087 175.800 0.004 0.000 1.120 64 F CA 1.184 59.181 58.000 -0.006 0.000 1.456 64 F CB -1.530 37.468 39.000 -0.005 0.000 1.088 64 F HN 0.422 nan 8.300 nan 0.000 0.572 65 G N -0.139 108.664 108.800 0.005 0.000 2.485 65 G HA2 -0.029 3.932 3.960 0.001 0.000 0.221 65 G HA3 -0.029 3.932 3.960 0.001 0.000 0.221 65 G C 1.850 176.758 174.900 0.014 0.000 1.115 65 G CA 1.172 46.281 45.100 0.015 0.000 0.751 65 G HN 1.053 nan 8.290 nan 0.000 0.567 66 A N 0.405 123.231 122.820 0.010 0.000 2.169 66 A HA 0.591 4.912 4.320 0.001 0.000 0.212 66 A C 2.640 180.231 177.584 0.012 0.000 1.153 66 A CA 1.412 53.456 52.037 0.011 0.000 0.756 66 A CB -0.317 18.689 19.000 0.009 0.000 0.813 66 A HN 0.603 nan 8.150 nan 0.000 0.471 67 A N 0.547 123.375 122.820 0.013 0.000 1.865 67 A HA 0.062 4.382 4.320 0.001 0.000 0.217 67 A C 2.488 180.082 177.584 0.016 0.000 1.191 67 A CA 2.125 54.171 52.037 0.015 0.000 0.623 67 A CB -1.137 17.873 19.000 0.016 0.000 0.826 67 A HN 1.125 nan 8.150 nan 0.000 0.444 68 A N -0.821 122.009 122.820 0.016 0.000 1.986 68 A HA -0.210 4.110 4.320 0.001 0.000 0.220 68 A C 1.993 179.586 177.584 0.015 0.000 1.171 68 A CA 2.378 54.425 52.037 0.016 0.000 0.640 68 A CB -0.378 18.632 19.000 0.017 0.000 0.811 68 A HN 0.383 nan 8.150 nan 0.000 0.451 69 K N -0.766 119.642 120.400 0.014 0.000 2.365 69 K HA 0.147 4.468 4.320 0.001 0.000 0.199 69 K C 0.653 177.260 176.600 0.012 0.000 1.045 69 K CA 0.205 56.500 56.287 0.013 0.000 0.962 69 K CB -0.357 32.151 32.500 0.012 0.000 0.759 69 K HN 0.341 nan 8.250 nan 0.000 0.469 79 L N 2.323 123.451 121.223 -0.158 0.000 2.653 79 L HA -0.054 4.286 4.340 0.001 0.000 0.288 79 L C 1.015 177.838 176.870 -0.079 0.000 1.243 79 L CA 1.840 56.560 54.840 -0.199 0.000 0.906 79 L CB -0.586 41.324 42.059 -0.249 0.000 1.154 79 L HN 0.414 nan 8.230 nan 0.000 0.498 80 H N 0.354 119.523 119.070 0.165 0.000 4.291 80 H HA -0.153 4.403 4.556 0.001 0.000 0.127 80 H C 0.854 176.259 175.328 0.129 0.000 0.703 80 H CA 0.946 57.068 56.048 0.122 0.000 1.250 80 H CB -1.650 28.159 29.762 0.078 0.000 0.705 80 H HN 0.722 nan 8.280 nan 0.000 0.553 81 G N 0.050 109.006 108.800 0.260 0.000 2.563 81 G HA2 0.516 4.476 3.960 0.001 0.000 0.283 81 G HA3 0.516 4.476 3.960 0.001 0.000 0.283 81 G C -0.121 174.931 174.900 0.253 0.000 1.309 81 G CA 0.484 45.721 45.100 0.228 0.000 1.022 81 G HN 0.216 nan 8.290 nan 0.000 0.501 82 S N -1.470 114.315 115.700 0.141 0.000 2.627 82 S HA 0.623 5.094 4.470 0.001 0.000 0.283 82 S C -0.983 173.610 174.600 -0.012 0.000 1.127 82 S CA -0.476 57.699 58.200 -0.042 0.000 0.863 82 S CB 2.107 65.268 63.200 -0.066 0.000 1.121 82 S HN 0.670 nan 8.310 nan 0.000 0.479 83 Q N 0.198 119.889 119.800 -0.182 0.000 2.289 83 Q HA 0.664 5.005 4.340 0.001 0.000 0.270 83 Q C -0.826 175.091 176.000 -0.137 0.000 1.038 83 Q CA -0.396 55.287 55.803 -0.200 0.000 0.812 83 Q CB 1.725 30.201 28.738 -0.437 0.000 1.300 83 Q HN 0.867 nan 8.270 nan 0.000 0.427 84 G N 2.974 111.752 108.800 -0.037 0.000 2.519 84 G HA2 0.766 4.726 3.960 0.001 0.000 0.307 84 G HA3 0.766 4.726 3.960 0.001 0.000 0.307 84 G C -1.070 173.881 174.900 0.085 0.000 1.266 84 G CA -0.746 44.399 45.100 0.074 0.000 0.970 84 G HN 0.815 nan 8.290 nan 0.000 0.481 85 I N -1.722 118.931 120.570 0.139 0.000 2.865 85 I HA 0.907 5.077 4.170 0.001 0.000 0.302 85 I C -1.089 175.050 176.117 0.036 0.000 1.140 85 I CA -1.471 59.879 61.300 0.083 0.000 1.021 85 I CB 2.815 40.883 38.000 0.113 0.000 1.233 85 I HN 0.575 nan 8.210 nan 0.000 0.427 86 R N 4.750 125.241 120.500 -0.014 0.000 2.533 86 R HA 0.622 4.962 4.340 0.001 0.000 0.288 86 R C -2.170 174.016 176.300 -0.191 0.000 1.039 86 R CA -0.651 55.390 56.100 -0.099 0.000 0.909 86 R CB 1.868 32.111 30.300 -0.096 0.000 1.195 86 R HN 0.659 nan 8.270 nan 0.000 0.438 87 L N 4.593 125.672 121.223 -0.240 0.000 2.329 87 L HA 0.404 4.745 4.340 0.001 0.000 0.279 87 L C 0.626 177.270 176.870 -0.377 0.000 1.014 87 L CA -0.483 54.232 54.840 -0.208 0.000 0.814 87 L CB 1.712 43.731 42.059 -0.067 0.000 1.257 87 L HN 0.859 nan 8.230 nan 0.000 0.424 88 H N 1.046 120.138 119.070 0.037 0.000 2.740 88 H HA 0.445 5.001 4.556 0.002 0.000 0.265 88 H C 0.254 175.606 175.328 0.040 0.000 0.978 88 H CA 0.260 56.329 56.048 0.035 0.000 1.198 88 H CB 1.818 31.599 29.762 0.031 0.000 1.467 88 H HN 0.617 nan 8.280 nan 0.000 0.511 89 A N 1.569 124.467 122.820 0.130 0.000 2.566 89 A HA 0.567 4.888 4.320 0.001 0.000 0.292 89 A C -2.638 174.998 177.584 0.087 0.000 1.112 89 A CA -1.540 50.559 52.037 0.104 0.000 0.707 89 A CB 1.142 20.212 19.000 0.115 0.000 1.302 89 A HN -0.136 nan 8.150 nan 0.000 0.409 90 P HA 0.412 nan 4.420 nan 0.000 0.271 90 P C -0.844 176.531 177.300 0.125 0.000 1.216 90 P CA -0.014 63.140 63.100 0.089 0.000 0.771 90 P CB 0.307 32.056 31.700 0.082 0.000 0.864 91 L N 5.419 126.724 121.223 0.136 0.000 2.367 91 L HA 0.303 4.644 4.340 0.001 0.000 0.275 91 L C -1.697 175.321 176.870 0.246 0.000 1.129 91 L CA -1.654 53.321 54.840 0.224 0.000 0.839 91 L CB 0.190 42.358 42.059 0.183 0.000 1.133 91 L HN 0.276 nan 8.230 nan 0.000 0.453 92 P HA 0.159 nan 4.420 nan 0.000 0.282 92 P C 0.092 177.601 177.300 0.348 0.000 1.249 92 P CA -0.540 62.703 63.100 0.239 0.000 0.806 92 P CB 1.572 33.352 31.700 0.133 0.000 0.984 93 A N 2.697 125.640 122.820 0.204 0.000 1.958 93 A HA 0.052 4.373 4.320 0.001 0.000 0.221 93 A C 1.189 178.921 177.584 0.247 0.000 1.178 93 A CA 1.941 54.097 52.037 0.198 0.000 0.642 93 A CB -1.030 18.027 19.000 0.094 0.000 0.816 93 A HN 0.763 nan 8.150 nan 0.000 0.453 94 A N -2.479 120.351 122.820 0.016 0.000 2.386 94 A HA 0.710 5.030 4.320 0.001 0.000 0.311 94 A C 0.150 177.367 177.584 -0.613 0.000 1.068 94 A CA 0.136 51.985 52.037 -0.313 0.000 0.743 94 A CB 1.214 20.104 19.000 -0.184 0.000 1.258 94 A HN 1.772 nan 8.150 nan 0.000 0.429 95 G N 0.574 108.598 108.800 -1.293 0.000 2.335 95 G HA2 0.595 4.556 3.960 0.001 0.000 0.291 95 G HA3 0.595 4.556 3.960 0.001 0.000 0.291 95 G C -1.531 172.562 174.900 -1.346 0.000 1.261 95 G CA -0.156 44.268 45.100 -1.126 0.000 0.871 95 G HN 1.267 nan 8.290 nan 0.000 0.491 96 K N -1.206 118.747 120.400 -0.745 0.000 2.575 96 K HA 0.806 5.126 4.320 0.001 0.000 0.279 96 K C -1.757 174.907 176.600 0.107 0.000 0.969 96 K CA -1.037 55.114 56.287 -0.226 0.000 0.868 96 K CB 2.120 34.544 32.500 -0.128 0.000 1.457 96 K HN 0.538 nan 8.250 nan 0.000 0.426 97 L N 0.788 122.197 121.223 0.310 0.000 2.445 97 L HA 0.373 4.714 4.340 0.001 0.000 0.262 97 L C -0.855 176.137 176.870 0.204 0.000 0.974 97 L CA -1.074 53.932 54.840 0.277 0.000 0.822 97 L CB 2.475 44.751 42.059 0.360 0.000 1.339 97 L HN 0.827 nan 8.230 nan 0.000 0.409 98 S N 1.709 117.488 115.700 0.133 0.000 2.439 98 S HA 0.568 5.038 4.470 0.001 0.000 0.282 98 S C -0.573 174.083 174.600 0.093 0.000 1.170 98 S CA -0.426 57.834 58.200 0.100 0.000 1.054 98 S CB 0.464 63.703 63.200 0.066 0.000 0.956 98 S HN 0.295 nan 8.310 nan 0.000 0.490 99 V N 5.811 125.781 119.914 0.094 0.000 2.581 99 V HA 0.685 4.806 4.120 0.001 0.000 0.303 99 V C -0.398 175.725 176.094 0.048 0.000 1.041 99 V CA -0.585 61.755 62.300 0.067 0.000 0.907 99 V CB 1.947 33.808 31.823 0.063 0.000 0.994 99 V HN 0.659 nan 8.190 nan 0.000 0.442 100 V N 3.210 123.144 119.914 0.033 0.000 2.808 100 V HA 0.656 4.777 4.120 0.001 0.000 0.308 100 V C -0.214 175.891 176.094 0.017 0.000 1.099 100 V CA -0.409 61.906 62.300 0.025 0.000 0.920 100 V CB 2.823 34.660 31.823 0.023 0.000 1.014 100 V HN 1.049 nan 8.190 nan 0.000 0.425 101 T N 1.176 115.739 114.554 0.014 0.000 2.885 101 T HA 0.812 5.163 4.350 0.001 0.000 0.285 101 T C -0.816 173.890 174.700 0.010 0.000 1.019 101 T CA -0.728 61.377 62.100 0.008 0.000 1.010 101 T CB 2.511 71.383 68.868 0.007 0.000 1.022 101 T HN 0.704 nan 8.240 nan 0.000 0.466 102 E N 1.254 121.459 120.200 0.008 0.000 2.317 102 E HA 0.500 4.851 4.350 0.001 0.000 0.270 102 E C -1.262 175.343 176.600 0.008 0.000 0.885 102 E CA -1.026 55.380 56.400 0.009 0.000 0.760 102 E CB 2.367 32.073 29.700 0.010 0.000 1.227 102 E HN 0.542 nan 8.360 nan 0.000 0.434 103 V N 3.759 123.678 119.914 0.009 0.000 2.387 103 V HA 0.138 4.259 4.120 0.001 0.000 0.260 103 V C 0.995 177.094 176.094 0.009 0.000 1.054 103 V CA 0.547 62.852 62.300 0.009 0.000 0.967 103 V CB 0.324 32.152 31.823 0.010 0.000 1.036 103 V HN 0.819 nan 8.190 nan 0.000 0.481 104 A N 3.632 126.457 122.820 0.009 0.000 2.021 104 A HA 0.166 4.487 4.320 0.001 0.000 0.216 104 A C 0.762 178.351 177.584 0.008 0.000 1.163 104 A CA 0.895 52.937 52.037 0.009 0.000 0.676 104 A CB 0.029 19.034 19.000 0.009 0.000 0.818 104 A HN 0.764 nan 8.150 nan 0.000 0.453 105 D N -1.577 118.828 120.400 0.009 0.000 2.706 105 D HA 0.262 4.903 4.640 0.001 0.000 0.229 105 D C -1.800 174.506 176.300 0.010 0.000 1.145 105 D CA -0.347 53.658 54.000 0.008 0.000 0.746 105 D CB 0.576 41.381 40.800 0.008 0.000 2.093 105 D HN -0.014 nan 8.370 nan 0.000 0.473 106 I N 2.725 123.300 120.570 0.009 0.000 2.465 106 I HA 0.311 4.482 4.170 0.001 0.000 0.291 106 I C -0.278 175.844 176.117 0.008 0.000 1.014 106 I CA -0.636 60.669 61.300 0.009 0.000 1.093 106 I CB 2.024 40.029 38.000 0.009 0.000 1.267 106 I HN 0.293 nan 8.210 nan 0.000 0.431 107 Q N 4.561 124.366 119.800 0.008 0.000 2.333 107 Q HA 0.500 4.840 4.340 0.001 0.000 0.268 107 Q C -1.424 174.579 176.000 0.005 0.000 1.007 107 Q CA -0.543 55.264 55.803 0.006 0.000 0.810 107 Q CB 2.869 31.611 28.738 0.007 0.000 1.264 107 Q HN 0.541 nan 8.270 nan 0.000 0.452 116 I N 1.962 122.541 120.570 0.015 0.000 2.389 116 I HA 0.548 4.719 4.170 0.001 0.000 0.288 116 I C -0.817 175.311 176.117 0.020 0.000 0.999 116 I CA -0.991 60.322 61.300 0.021 0.000 1.129 116 I CB 1.995 40.007 38.000 0.019 0.000 1.288 116 I HN 0.374 nan 8.210 nan 0.000 0.444 117 V N 7.257 127.186 119.914 0.024 0.000 2.483 117 V HA 0.359 4.480 4.120 0.001 0.000 0.297 117 V C -0.248 175.859 176.094 0.021 0.000 1.027 117 V CA -0.688 61.624 62.300 0.020 0.000 0.855 117 V CB 2.159 33.994 31.823 0.020 0.000 0.995 117 V HN 0.362 nan 8.190 nan 0.000 0.424 118 V N 6.934 126.858 119.914 0.016 0.000 2.347 118 V HA 0.488 4.609 4.120 0.001 0.000 0.280 118 V C -0.163 175.937 176.094 0.011 0.000 1.021 118 V CA -0.321 61.988 62.300 0.014 0.000 0.847 118 V CB 1.375 33.205 31.823 0.012 0.000 0.990 118 V HN 0.630 nan 8.190 nan 0.000 0.444 119 L N 5.563 126.791 121.223 0.009 0.000 2.334 119 L HA 0.719 5.059 4.340 0.001 0.000 0.276 119 L C 0.007 176.878 176.870 0.002 0.000 1.014 119 L CA -0.584 54.259 54.840 0.005 0.000 0.815 119 L CB 1.868 43.929 42.059 0.004 0.000 1.268 119 L HN 0.602 nan 8.230 nan 0.000 0.428 120 R N 1.163 121.665 120.500 0.003 0.000 2.670 120 R HA 0.799 5.140 4.340 0.001 0.000 0.289 120 R C -0.876 175.424 176.300 -0.000 0.000 0.965 120 R CA -0.474 55.627 56.100 0.003 0.000 0.899 120 R CB 2.162 32.467 30.300 0.009 0.000 1.173 120 R HN 0.756 nan 8.270 nan 0.000 0.456 121 G N 2.490 111.287 108.800 -0.004 0.000 2.563 121 G HA2 0.575 4.536 3.960 0.001 0.000 0.302 121 G HA3 0.575 4.536 3.960 0.001 0.000 0.302 121 G C -1.352 173.552 174.900 0.006 0.000 1.301 121 G CA -0.775 44.321 45.100 -0.007 0.000 0.965 121 G HN 0.505 nan 8.290 nan 0.000 0.480 122 R N -0.234 120.274 120.500 0.013 0.000 2.574 122 R HA 0.590 4.931 4.340 0.001 0.000 0.288 122 R C -0.531 175.789 176.300 0.033 0.000 1.004 122 R CA -0.716 55.401 56.100 0.029 0.000 0.895 122 R CB 2.591 32.907 30.300 0.027 0.000 1.191 122 R HN 0.735 nan 8.270 nan 0.000 0.444 123 G N 1.825 110.653 108.800 0.048 0.000 2.544 123 G HA2 0.540 4.501 3.960 0.001 0.000 0.313 123 G HA3 0.540 4.501 3.960 0.001 0.000 0.313 123 G C -0.700 174.250 174.900 0.084 0.000 1.316 123 G CA -0.244 44.896 45.100 0.067 0.000 0.944 123 G HN 0.575 nan 8.290 nan 0.000 0.489 124 C N 0.824 120.173 119.300 0.081 0.000 2.562 124 C HA 0.522 4.982 4.460 0.001 0.000 0.332 124 C C 0.273 175.314 174.990 0.085 0.000 1.201 124 C CA -0.689 58.371 59.018 0.071 0.000 1.803 124 C CB 1.788 29.554 27.740 0.043 0.000 2.328 124 C HN 0.863 nan 8.230 nan 0.000 0.500 125 D N 1.799 122.243 120.400 0.073 0.000 2.401 125 D HA 0.163 4.804 4.640 0.001 0.000 0.254 125 D C -1.421 174.905 176.300 0.044 0.000 1.192 125 D CA -0.716 53.322 54.000 0.063 0.000 0.885 125 D CB 0.948 41.778 40.800 0.050 0.000 1.147 125 D HN 0.229 nan 8.370 nan 0.000 0.478 126 P HA -0.110 nan 4.420 nan 0.000 0.218 126 P C 1.059 178.368 177.300 0.016 0.000 1.149 126 P CA 1.451 64.568 63.100 0.028 0.000 0.817 126 P CB 0.058 31.770 31.700 0.021 0.000 0.785 127 E N 0.318 120.524 120.200 0.010 0.000 2.033 127 E HA -0.141 4.210 4.350 0.001 0.000 0.189 127 E C 2.085 178.689 176.600 0.008 0.000 0.979 127 E CA 1.826 58.228 56.400 0.005 0.000 0.802 127 E CB -1.522 28.177 29.700 -0.001 0.000 0.763 127 E HN 0.416 nan 8.360 nan 0.000 0.449 128 S N -1.504 114.203 115.700 0.011 0.000 2.496 128 S HA 0.340 4.810 4.470 0.001 0.000 0.224 128 S C 2.158 176.764 174.600 0.010 0.000 0.996 128 S CA 1.143 59.349 58.200 0.010 0.000 0.927 128 S CB 0.057 63.265 63.200 0.013 0.000 0.774 128 S HN 1.723 nan 8.310 nan 0.000 0.524 129 G N 0.990 109.799 108.800 0.014 0.000 2.166 129 G HA2 -0.296 3.665 3.960 0.001 0.000 0.260 129 G HA3 -0.296 3.665 3.960 0.001 0.000 0.260 129 G C 0.123 175.029 174.900 0.010 0.000 0.986 129 G CA 0.511 45.619 45.100 0.013 0.000 0.683 129 G HN 0.974 nan 8.290 nan 0.000 0.527 130 S N -0.481 115.227 115.700 0.013 0.000 2.545 130 S HA 0.582 5.052 4.470 0.001 0.000 0.275 130 S C 0.489 175.095 174.600 0.011 0.000 1.299 130 S CA -0.606 57.596 58.200 0.004 0.000 1.048 130 S CB 0.878 64.084 63.200 0.010 0.000 0.938 130 S HN 1.142 nan 8.310 nan 0.000 0.496 131 L N 6.488 127.695 121.223 -0.027 0.000 2.462 131 L HA 0.246 4.587 4.340 0.001 0.000 0.272 131 L C 0.583 177.481 176.870 0.046 0.000 1.166 131 L CA 0.717 55.540 54.840 -0.029 0.000 0.880 131 L CB 0.705 42.663 42.059 -0.170 0.000 1.142 131 L HN 0.656 nan 8.230 nan 0.000 0.473 132 V N 4.486 124.475 119.914 0.125 0.000 2.806 132 V HA 0.514 4.635 4.120 0.001 0.000 0.239 132 V C 0.626 176.862 176.094 0.236 0.000 1.113 132 V CA 0.726 63.136 62.300 0.184 0.000 1.137 132 V CB 0.068 31.987 31.823 0.160 0.000 0.865 132 V HN 0.903 nan 8.190 nan 0.000 0.482 133 A N -0.113 122.820 122.820 0.188 0.000 2.515 133 A HA 0.788 5.108 4.320 0.001 0.000 0.298 133 A C -1.165 176.486 177.584 0.112 0.000 1.059 133 A CA -0.528 51.584 52.037 0.124 0.000 0.698 133 A CB 1.589 20.610 19.000 0.036 0.000 1.289 133 A HN 0.301 nan 8.150 nan 0.000 0.404 134 E N 0.372 120.621 120.200 0.083 0.000 2.266 134 E HA 0.646 4.997 4.350 0.001 0.000 0.268 134 E C -0.872 175.740 176.600 0.020 0.000 0.879 134 E CA -0.785 55.654 56.400 0.064 0.000 0.762 134 E CB 2.492 32.258 29.700 0.110 0.000 1.199 134 E HN 0.764 nan 8.360 nan 0.000 0.422 135 T N -0.411 114.145 114.554 0.003 0.000 2.906 135 T HA 0.693 5.044 4.350 0.001 0.000 0.295 135 T C -1.081 173.615 174.700 -0.006 0.000 1.061 135 T CA -0.879 61.214 62.100 -0.011 0.000 1.000 135 T CB 1.305 70.145 68.868 -0.046 0.000 1.103 135 T HN 0.259 nan 8.240 nan 0.000 0.486 136 L N 1.508 122.726 121.223 -0.008 0.000 2.446 136 L HA 0.642 4.983 4.340 0.001 0.000 0.268 136 L C -0.789 176.071 176.870 -0.016 0.000 0.975 136 L CA -0.027 54.810 54.840 -0.005 0.000 0.848 136 L CB 2.169 44.231 42.059 0.005 0.000 1.225 136 L HN 0.976 nan 8.230 nan 0.000 0.410 137 T N 2.815 117.363 114.554 -0.011 0.000 2.791 137 T HA 0.489 4.840 4.350 0.001 0.000 0.288 137 T C -0.451 174.257 174.700 0.013 0.000 0.999 137 T CA -0.301 61.796 62.100 -0.005 0.000 0.952 137 T CB 1.005 69.864 68.868 -0.015 0.000 0.938 137 T HN 0.552 nan 8.240 nan 0.000 0.444 138 T N 5.083 119.655 114.554 0.029 0.000 2.743 138 T HA 0.509 4.859 4.350 0.001 0.000 0.292 138 T C -0.097 174.640 174.700 0.061 0.000 0.972 138 T CA -0.544 61.580 62.100 0.039 0.000 0.967 138 T CB 0.293 69.184 68.868 0.038 0.000 0.926 138 T HN 0.335 nan 8.240 nan 0.000 0.459 139 L N 3.576 124.829 121.223 0.051 0.000 2.296 139 L HA 0.595 4.935 4.340 0.001 0.000 0.286 139 L C -0.192 176.716 176.870 0.062 0.000 1.023 139 L CA -1.051 53.824 54.840 0.058 0.000 0.812 139 L CB 1.419 43.502 42.059 0.041 0.000 1.223 139 L HN 0.311 nan 8.230 nan 0.000 0.421 140 V N 4.844 124.809 119.914 0.085 0.000 2.472 140 V HA 0.456 4.577 4.120 0.001 0.000 0.290 140 V C 0.252 176.387 176.094 0.068 0.000 1.037 140 V CA -0.295 62.051 62.300 0.078 0.000 0.908 140 V CB 1.989 33.876 31.823 0.107 0.000 0.985 140 V HN 0.555 nan 8.190 nan 0.000 0.454 154 R N 2.682 123.182 120.500 -0.000 0.000 2.207 154 R HA 0.780 5.121 4.340 0.001 0.000 0.334 154 R C -1.564 174.735 176.300 -0.002 0.000 1.013 154 R CA -0.941 55.159 56.100 0.001 0.000 0.858 154 R CB -0.451 29.850 30.300 0.001 0.000 1.094 154 R HN 0.625 nan 8.270 nan 0.000 0.457 155 P HA 0.306 nan 4.420 nan 0.000 0.270 155 P C -0.223 177.072 177.300 -0.008 0.000 1.227 155 P CA -0.343 62.754 63.100 -0.005 0.000 0.788 155 P CB 0.648 32.345 31.700 -0.006 0.000 0.926 156 A N 1.167 123.980 122.820 -0.011 0.000 2.491 156 A HA 0.458 4.779 4.320 0.001 0.000 0.261 156 A C 0.756 178.330 177.584 -0.016 0.000 1.101 156 A CA -0.017 52.012 52.037 -0.014 0.000 0.772 156 A CB -0.860 18.130 19.000 -0.017 0.000 1.043 156 A HN 0.720 nan 8.150 nan 0.000 0.501 157 A N 4.903 127.717 122.820 -0.009 0.000 2.547 157 A HA 0.452 4.772 4.320 0.001 0.000 0.233 157 A C -1.767 175.806 177.584 -0.019 0.000 1.067 157 A CA -0.529 51.507 52.037 -0.001 0.000 0.763 157 A CB -0.721 18.291 19.000 0.020 0.000 1.007 157 A HN 0.710 nan 8.150 nan 0.000 0.506 158 P HA 0.461 nan 4.420 nan 0.000 0.272 158 P C -0.029 177.206 177.300 -0.109 0.000 1.240 158 P CA 0.281 63.306 63.100 -0.126 0.000 0.791 158 P CB 0.334 31.880 31.700 -0.257 0.000 0.978 159 E N 1.278 121.372 120.200 -0.178 0.000 2.174 159 E HA 0.405 4.756 4.350 0.001 0.000 0.282 159 E C -1.186 175.236 176.600 -0.298 0.000 0.992 159 E CA -0.589 55.731 56.400 -0.133 0.000 0.803 159 E CB 0.004 29.642 29.700 -0.103 0.000 1.090 159 E HN 0.374 nan 8.360 nan 0.000 0.396 160 F N 2.917 122.706 119.950 -0.268 0.000 2.420 160 F HA 0.451 4.979 4.527 0.001 0.000 0.342 160 F C -1.600 173.938 175.800 -0.436 0.000 1.113 160 F CA -1.999 55.714 58.000 -0.478 0.000 1.059 160 F CB 2.090 40.718 39.000 -0.620 0.000 1.128 160 F HN 0.337 nan 8.300 nan 0.000 0.475 161 P HA 0.057 nan 4.420 nan 0.000 0.276 161 P C -0.985 176.236 177.300 -0.133 0.000 1.230 161 P CA -0.331 62.652 63.100 -0.195 0.000 0.776 161 P CB 0.679 32.308 31.700 -0.119 0.000 0.888 162 D N 2.682 123.058 120.400 -0.040 0.000 2.455 162 D HA 0.165 4.806 4.640 0.001 0.000 0.234 162 D C 0.181 176.522 176.300 0.069 0.000 1.224 162 D CA -0.151 53.854 54.000 0.008 0.000 0.999 162 D CB -0.132 40.671 40.800 0.006 0.000 1.072 162 D HN 0.320 nan 8.370 nan 0.000 0.514 163 R N -0.788 119.802 120.500 0.150 0.000 2.774 163 R HA 0.435 4.776 4.340 0.001 0.000 0.279 163 R C -0.643 175.876 176.300 0.365 0.000 1.022 163 R CA -1.072 55.155 56.100 0.211 0.000 0.855 163 R CB 0.032 30.449 30.300 0.194 0.000 1.279 163 R HN 0.173 nan 8.270 nan 0.000 0.485 164 H N 0.409 119.625 119.070 0.244 0.000 2.815 164 H HA 0.364 4.921 4.556 0.001 0.000 0.350 164 H C -2.219 173.181 175.328 0.121 0.000 1.080 164 H CA -1.497 54.664 56.048 0.188 0.000 1.433 164 H CB -0.352 29.456 29.762 0.077 0.000 1.432 164 H HN 0.490 nan 8.280 nan 0.000 0.592 165 P HA -0.013 nan 4.420 nan 0.000 0.267 165 P C 0.184 177.242 177.300 -0.404 0.000 1.201 165 P CA -0.084 62.522 63.100 -0.823 0.000 0.775 165 P CB 0.763 31.908 31.700 -0.924 0.000 0.854 166 D N 0.034 120.198 120.400 -0.393 0.000 2.183 166 D HA 0.050 4.691 4.640 0.001 0.000 0.203 166 D C 0.627 176.822 176.300 -0.175 0.000 0.969 166 D CA 1.326 55.224 54.000 -0.170 0.000 0.842 166 D CB 0.138 40.887 40.800 -0.084 0.000 0.957 166 D HN 0.445 nan 8.370 nan 0.000 0.484 167 A N -0.156 122.515 122.820 -0.250 0.000 2.547 167 A HA 0.624 4.944 4.320 0.001 0.000 0.297 167 A C -0.912 176.539 177.584 -0.221 0.000 1.056 167 A CA -0.703 51.219 52.037 -0.191 0.000 0.688 167 A CB 1.980 20.889 19.000 -0.151 0.000 1.282 167 A HN -0.025 nan 8.150 nan 0.000 0.400 168 R N 2.255 122.661 120.500 -0.157 0.000 2.409 168 R HA 0.589 4.930 4.340 0.001 0.000 0.313 168 R C -1.524 174.719 176.300 -0.096 0.000 0.953 168 R CA -0.587 55.435 56.100 -0.130 0.000 0.849 168 R CB 0.764 31.002 30.300 -0.105 0.000 1.171 168 R HN 0.578 nan 8.270 nan 0.000 0.458 169 I N 4.233 124.748 120.570 -0.092 0.000 2.382 169 I HA 0.265 4.436 4.170 0.001 0.000 0.285 169 I C -0.703 175.378 176.117 -0.060 0.000 1.007 169 I CA -0.825 60.428 61.300 -0.078 0.000 1.142 169 I CB 1.410 39.352 38.000 -0.095 0.000 1.289 169 I HN 0.521 nan 8.210 nan 0.000 0.453 170 D N 7.773 128.145 120.400 -0.046 0.000 2.232 170 D HA 0.549 5.189 4.640 0.001 0.000 0.242 170 D C -0.162 176.119 176.300 -0.031 0.000 1.093 170 D CA 0.013 53.993 54.000 -0.033 0.000 0.845 170 D CB 1.971 42.756 40.800 -0.025 0.000 1.124 170 D HN 0.336 nan 8.370 nan 0.000 0.467 171 M N 3.443 123.025 119.600 -0.030 0.000 2.204 171 M HA 0.288 4.769 4.480 0.001 0.000 0.293 171 M C -2.528 173.759 176.300 -0.021 0.000 0.994 171 M CA -1.777 53.505 55.300 -0.029 0.000 0.925 171 M CB 3.212 35.787 32.600 -0.043 0.000 1.577 171 M HN 0.041 nan 8.290 nan 0.000 0.439 172 P HA 0.266 nan 4.420 nan 0.000 0.274 172 P C -0.867 176.426 177.300 -0.011 0.000 1.246 172 P CA -0.212 62.884 63.100 -0.007 0.000 0.795 172 P CB 0.747 32.446 31.700 -0.002 0.000 1.006 173 T N -1.375 113.177 114.554 -0.003 0.000 2.907 173 T HA 0.638 4.989 4.350 0.001 0.000 0.292 173 T C -0.025 174.681 174.700 0.009 0.000 1.043 173 T CA -1.028 61.069 62.100 -0.004 0.000 1.003 173 T CB 1.527 70.389 68.868 -0.010 0.000 1.084 173 T HN 0.263 nan 8.240 nan 0.000 0.483 174 R N 0.793 121.299 120.500 0.011 0.000 2.532 174 R HA 0.389 4.729 4.340 0.001 0.000 0.272 174 R C 1.329 177.648 176.300 0.031 0.000 1.032 174 R CA -0.833 55.279 56.100 0.020 0.000 1.089 174 R CB 0.851 31.162 30.300 0.018 0.000 1.098 174 R HN 0.740 nan 8.270 nan 0.000 0.526 175 E N 1.242 121.463 120.200 0.036 0.000 2.204 175 E HA -0.189 4.162 4.350 0.001 0.000 0.195 175 E C 0.408 177.040 176.600 0.053 0.000 0.990 175 E CA 1.258 57.686 56.400 0.047 0.000 0.821 175 E CB 0.062 29.787 29.700 0.041 0.000 0.750 175 E HN 0.600 nan 8.360 nan 0.000 0.477 176 D N 0.206 120.633 120.400 0.046 0.000 2.325 176 D HA -0.069 4.572 4.640 0.001 0.000 0.225 176 D C 1.626 177.960 176.300 0.056 0.000 1.096 176 D CA 0.051 54.082 54.000 0.052 0.000 0.844 176 D CB 0.188 41.014 40.800 0.043 0.000 0.925 176 D HN -0.063 nan 8.370 nan 0.000 0.513 177 Q N 0.968 120.798 119.800 0.050 0.000 2.096 177 Q HA -0.065 4.275 4.340 0.001 0.000 0.204 177 Q C 2.026 178.072 176.000 0.077 0.000 0.982 177 Q CA 2.260 58.088 55.803 0.042 0.000 0.850 177 Q CB -0.530 28.216 28.738 0.013 0.000 0.901 177 Q HN 0.368 nan 8.270 nan 0.000 0.422 178 A N -0.464 122.423 122.820 0.113 0.000 2.014 178 A HA -0.052 4.269 4.320 0.001 0.000 0.218 178 A C 1.987 179.699 177.584 0.214 0.000 1.163 178 A CA 0.898 53.064 52.037 0.214 0.000 0.652 178 A CB -0.509 18.627 19.000 0.227 0.000 0.808 178 A HN 0.435 nan 8.150 nan 0.000 0.449 179 L N -0.652 120.653 121.223 0.137 0.000 2.141 179 L HA -0.135 4.205 4.340 0.001 0.000 0.209 179 L C 2.300 179.213 176.870 0.073 0.000 1.094 179 L CA 0.988 55.891 54.840 0.105 0.000 0.763 179 L CB -0.424 41.681 42.059 0.078 0.000 0.908 179 L HN 0.401 nan 8.230 nan 0.000 0.437 180 I N -1.765 118.841 120.570 0.060 0.000 2.277 180 I HA -0.288 3.883 4.170 0.001 0.000 0.243 180 I C 2.478 178.590 176.117 -0.009 0.000 1.094 180 I CA 1.068 62.383 61.300 0.026 0.000 1.393 180 I CB -0.404 37.611 38.000 0.023 0.000 1.078 180 I HN 0.090 nan 8.210 nan 0.000 0.417 181 Y N 2.912 123.141 120.300 -0.119 0.000 2.256 181 Y HA -0.265 4.286 4.550 0.001 0.000 0.288 181 Y C 2.731 178.461 175.900 -0.282 0.000 1.155 181 Y CA 1.636 59.585 58.100 -0.252 0.000 1.203 181 Y CB -0.231 37.991 38.460 -0.397 0.000 0.980 181 Y HN 0.112 nan 8.280 nan 0.000 0.530 182 R N 0.074 120.475 120.500 -0.166 0.000 2.237 182 R HA -0.072 4.269 4.340 0.001 0.000 0.219 182 R C 1.332 177.571 176.300 -0.101 0.000 1.080 182 R CA 1.460 57.510 56.100 -0.083 0.000 0.995 182 R CB -0.903 29.520 30.300 0.204 0.000 0.875 182 R HN 0.409 nan 8.270 nan 0.000 0.462 183 L N 1.351 122.511 121.223 -0.104 0.000 2.650 183 L HA 0.102 4.443 4.340 0.001 0.000 0.235 183 L C 0.838 177.653 176.870 -0.091 0.000 1.149 183 L CA 0.223 55.025 54.840 -0.063 0.000 0.887 183 L CB 0.121 42.167 42.059 -0.022 0.000 1.021 183 L HN 0.163 nan 8.230 nan 0.000 0.441 184 S N -0.285 115.274 115.700 -0.234 0.000 2.597 184 S HA 0.318 4.789 4.470 0.001 0.000 0.224 184 S C 1.390 175.910 174.600 -0.132 0.000 0.955 184 S CA 0.616 58.714 58.200 -0.171 0.000 0.933 184 S CB 0.741 63.798 63.200 -0.239 0.000 0.788 184 S HN 0.670 nan 8.310 nan 0.000 0.488 185 G N 1.604 110.342 108.800 -0.104 0.000 3.134 185 G HA2 -0.159 3.802 3.960 0.001 0.000 0.195 185 G HA3 -0.159 3.802 3.960 0.001 0.000 0.195 185 G C -0.317 174.589 174.900 0.010 0.000 1.054 185 G CA -0.361 44.728 45.100 -0.018 0.000 0.828 185 G HN 0.418 nan 8.290 nan 0.000 0.462 186 D N 1.300 121.708 120.400 0.014 0.000 2.468 186 D HA 0.433 5.074 4.640 0.001 0.000 0.218 186 D C 1.462 177.907 176.300 0.242 0.000 1.155 186 D CA -0.551 53.539 54.000 0.150 0.000 0.924 186 D CB 0.438 41.398 40.800 0.268 0.000 1.029 186 D HN 0.128 nan 8.370 nan 0.000 0.515 187 R N 2.290 122.869 120.500 0.130 0.000 2.313 187 R HA 0.014 4.355 4.340 0.001 0.000 0.199 187 R C 0.381 176.702 176.300 0.035 0.000 0.958 187 R CA -0.252 55.904 56.100 0.094 0.000 1.047 187 R CB -0.936 29.388 30.300 0.040 0.000 0.955 187 R HN 0.348 nan 8.270 nan 0.000 0.481 188 N N 3.276 121.993 118.700 0.028 0.000 2.236 188 N HA -0.082 4.659 4.740 0.001 0.000 0.274 188 N C -1.571 173.767 175.510 -0.286 0.000 1.339 188 N CA -0.874 52.087 53.050 -0.147 0.000 0.845 188 N CB 0.883 39.298 38.487 -0.120 0.000 1.091 188 N HN -0.010 nan 8.380 nan 0.000 0.489 189 P HA -0.140 nan 4.420 nan 0.000 0.225 189 P C 1.621 178.714 177.300 -0.344 0.000 1.148 189 P CA 0.240 63.099 63.100 -0.403 0.000 0.779 189 P CB 0.207 31.591 31.700 -0.525 0.000 0.780 190 L N 0.399 121.319 121.223 -0.505 0.000 2.103 190 L HA -0.206 4.135 4.340 0.001 0.000 0.215 190 L C 1.924 178.557 176.870 -0.394 0.000 1.080 190 L CA 2.112 56.789 54.840 -0.272 0.000 0.764 190 L CB -1.298 40.438 42.059 -0.539 0.000 0.890 190 L HN 0.151 nan 8.230 nan 0.000 0.435 191 H N -2.205 116.759 119.070 -0.176 0.000 2.575 191 H HA 0.307 4.863 4.556 0.001 0.000 0.267 191 H C 1.814 177.118 175.328 -0.039 0.000 0.966 191 H CA 0.872 56.800 56.048 -0.201 0.000 1.165 191 H CB 0.200 29.629 29.762 -0.555 0.000 1.433 191 H HN 0.574 nan 8.280 nan 0.000 0.544 192 S N -1.025 114.711 115.700 0.060 0.000 2.691 192 S HA 0.014 4.485 4.470 0.001 0.000 0.258 192 S C 0.273 174.931 174.600 0.096 0.000 1.078 192 S CA -0.345 57.909 58.200 0.091 0.000 1.000 192 S CB 0.879 64.131 63.200 0.086 0.000 0.942 192 S HN 0.087 nan 8.310 nan 0.000 0.521 193 D N 2.921 123.388 120.400 0.111 0.000 2.392 193 D HA 0.503 5.144 4.640 0.001 0.000 0.228 193 D C -2.130 174.313 176.300 0.239 0.000 1.074 193 D CA -2.378 51.729 54.000 0.179 0.000 0.838 193 D CB 1.924 42.856 40.800 0.220 0.000 1.067 193 D HN -0.081 nan 8.370 nan 0.000 0.511 194 P HA -0.081 nan 4.420 nan 0.000 0.218 194 P C 1.237 178.676 177.300 0.231 0.000 1.148 194 P CA 0.763 63.977 63.100 0.190 0.000 0.822 194 P CB 0.083 31.875 31.700 0.153 0.000 0.784 195 W N -0.397 120.965 121.300 0.104 0.000 2.355 195 W HA -0.180 4.480 4.660 0.001 0.000 0.309 195 W C 2.155 178.741 176.519 0.111 0.000 1.206 195 W CA 1.139 58.539 57.345 0.091 0.000 1.284 195 W CB -1.065 28.447 29.460 0.087 0.000 1.145 195 W HN -0.150 nan 8.180 nan 0.000 0.502 196 F N 1.188 121.317 119.950 0.299 0.000 2.134 196 F HA -0.152 4.375 4.527 0.001 0.000 0.299 196 F C 2.285 178.042 175.800 -0.072 0.000 1.097 196 F CA 2.720 60.766 58.000 0.077 0.000 1.264 196 F CB -0.863 38.258 39.000 0.201 0.000 1.001 196 F HN -0.064 nan 8.300 nan 0.000 0.479 197 A N -0.547 122.408 122.820 0.226 0.000 1.930 197 A HA -0.168 4.153 4.320 0.001 0.000 0.217 197 A C 2.172 179.789 177.584 0.055 0.000 1.175 197 A CA 2.311 54.461 52.037 0.189 0.000 0.627 197 A CB -1.392 17.740 19.000 0.220 0.000 0.815 197 A HN 0.526 nan 8.150 nan 0.000 0.443 198 T N -4.552 109.966 114.554 -0.059 0.000 3.039 198 T HA 0.036 4.386 4.350 0.001 0.000 0.250 198 T C 1.638 176.173 174.700 -0.274 0.000 1.052 198 T CA 0.851 62.885 62.100 -0.110 0.000 1.125 198 T CB -0.003 68.826 68.868 -0.065 0.000 0.908 198 T HN 0.296 nan 8.240 nan 0.000 0.473 199 Q N 0.292 119.787 119.800 -0.508 0.000 2.396 199 Q HA 0.437 4.777 4.340 0.001 0.000 0.209 199 Q C 1.897 177.512 176.000 -0.642 0.000 0.906 199 Q CA 0.446 55.868 55.803 -0.635 0.000 0.927 199 Q CB 0.440 28.560 28.738 -1.030 0.000 1.069 199 Q HN 0.505 nan 8.270 nan 0.000 0.523 200 L N -1.540 119.248 121.223 -0.724 0.000 2.730 200 L HA 0.349 4.690 4.340 0.001 0.000 0.236 200 L C 1.572 178.128 176.870 -0.523 0.000 1.061 200 L CA 0.611 55.056 54.840 -0.658 0.000 0.898 200 L CB 0.194 41.725 42.059 -0.880 0.000 1.270 200 L HN -0.052 nan 8.230 nan 0.000 0.500 201 A N -0.434 122.104 122.820 -0.471 0.000 2.343 201 A HA 0.480 4.800 4.320 0.001 0.000 0.223 201 A C 1.532 178.976 177.584 -0.234 0.000 1.214 201 A CA 0.625 52.531 52.037 -0.219 0.000 0.900 201 A CB 0.148 19.184 19.000 0.060 0.000 0.942 201 A HN 0.418 nan 8.150 nan 0.000 0.507 202 G N -1.486 107.155 108.800 -0.264 0.000 2.132 202 G HA2 -0.231 3.730 3.960 0.001 0.000 0.234 202 G HA3 -0.231 3.730 3.960 0.001 0.000 0.234 202 G C -0.128 174.500 174.900 -0.453 0.000 0.989 202 G CA 0.271 45.157 45.100 -0.357 0.000 0.676 202 G HN 0.305 nan 8.290 nan 0.000 0.522 203 F N -0.173 119.769 119.950 -0.013 0.000 2.497 203 F HA 0.590 5.118 4.527 0.001 0.000 0.331 203 F C -0.485 175.337 175.800 0.037 0.000 1.060 203 F CA -1.903 56.142 58.000 0.075 0.000 0.989 203 F CB 1.412 40.508 39.000 0.160 0.000 1.245 203 F HN -0.148 nan 8.300 nan 0.000 0.486 204 P HA -0.022 nan 4.420 nan 0.000 0.229 204 P C -0.864 176.454 177.300 0.029 0.000 1.160 204 P CA 1.089 64.214 63.100 0.041 0.000 0.777 204 P CB 0.301 31.953 31.700 -0.081 0.000 0.814 205 K N -2.684 117.787 120.400 0.119 0.000 2.672 205 K HA 0.533 4.854 4.320 0.001 0.000 0.295 205 K C -3.483 173.260 176.600 0.238 0.000 1.042 205 K CA -2.284 54.074 56.287 0.119 0.000 0.869 205 K CB 0.041 32.548 32.500 0.011 0.000 1.541 205 K HN -0.395 nan 8.250 nan 0.000 0.396 206 P HA 0.110 nan 4.420 nan 0.000 0.269 206 P C -0.581 176.816 177.300 0.161 0.000 1.209 206 P CA -0.298 62.890 63.100 0.147 0.000 0.776 206 P CB 0.295 32.070 31.700 0.125 0.000 0.876 207 I N -0.343 120.201 120.570 -0.044 0.000 2.607 207 I HA 0.502 4.673 4.170 0.001 0.000 0.305 207 I C -0.435 175.645 176.117 -0.063 0.000 0.995 207 I CA -1.431 59.738 61.300 -0.218 0.000 1.148 207 I CB 1.184 38.783 38.000 -0.669 0.000 1.323 207 I HN 0.036 nan 8.210 nan 0.000 0.461 208 L N 4.616 125.739 121.223 -0.167 0.000 2.416 208 L HA 0.259 4.600 4.340 0.001 0.000 0.272 208 L C -0.076 176.598 176.870 -0.327 0.000 1.161 208 L CA 0.436 55.186 54.840 -0.149 0.000 0.845 208 L CB -0.178 41.794 42.059 -0.145 0.000 1.119 208 L HN 0.546 nan 8.230 nan 0.000 0.464 209 H N 3.512 122.162 119.070 -0.701 0.000 3.140 209 H HA 0.070 4.627 4.556 0.001 0.000 0.316 209 H C 1.317 176.293 175.328 -0.586 0.000 0.986 209 H CA 1.008 56.509 56.048 -0.911 0.000 1.397 209 H CB 0.400 29.703 29.762 -0.765 0.000 1.377 209 H HN 0.827 nan 8.280 nan 0.000 0.585 210 G N 3.138 111.670 108.800 -0.447 0.000 2.440 210 G HA2 -0.245 3.716 3.960 0.001 0.000 0.218 210 G HA3 -0.245 3.716 3.960 0.001 0.000 0.218 210 G C 1.554 176.255 174.900 -0.330 0.000 1.154 210 G CA 0.594 45.349 45.100 -0.574 0.000 0.767 210 G HN 0.615 nan 8.290 nan 0.000 0.552 211 L N -0.091 120.947 121.223 -0.308 0.000 2.261 211 L HA -0.124 4.217 4.340 0.001 0.000 0.216 211 L C 2.945 179.697 176.870 -0.196 0.000 1.114 211 L CA 0.628 55.432 54.840 -0.060 0.000 0.777 211 L CB -0.457 41.632 42.059 0.050 0.000 0.910 211 L HN 0.443 nan 8.230 nan 0.000 0.440 212 C N -0.303 118.596 119.300 -0.668 0.000 2.489 212 C HA -0.138 4.322 4.460 0.001 0.000 0.279 212 C C 2.960 177.758 174.990 -0.321 0.000 1.266 212 C CA 1.480 59.968 59.018 -0.883 0.000 1.707 212 C CB -0.553 26.550 27.740 -1.061 0.000 2.059 212 C HN 0.507 nan 8.230 nan 0.000 0.481 213 T N -0.328 114.123 114.554 -0.171 0.000 2.699 213 T HA -0.241 4.109 4.350 0.001 0.000 0.268 213 T C 1.477 176.236 174.700 0.098 0.000 1.036 213 T CA 2.250 64.341 62.100 -0.016 0.000 1.147 213 T CB -0.665 68.231 68.868 0.047 0.000 0.862 213 T HN 0.734 nan 8.240 nan 0.000 0.446 214 Y N 1.806 122.153 120.300 0.079 0.000 2.128 214 Y HA -0.093 4.458 4.550 0.001 0.000 0.284 214 Y C 2.530 178.449 175.900 0.031 0.000 1.154 214 Y CA 1.365 59.538 58.100 0.122 0.000 1.149 214 Y CB -0.859 37.746 38.460 0.240 0.000 0.976 214 Y HN 0.189 nan 8.280 nan 0.000 0.505 215 G N -0.855 107.977 108.800 0.053 0.000 2.422 215 G HA2 -0.217 3.744 3.960 0.001 0.000 0.218 215 G HA3 -0.217 3.744 3.960 0.001 0.000 0.218 215 G C 1.684 176.499 174.900 -0.142 0.000 1.146 215 G CA 1.287 46.361 45.100 -0.044 0.000 0.769 215 G HN 0.372 nan 8.290 nan 0.000 0.547 216 V N 1.393 121.226 119.914 -0.134 0.000 2.358 216 V HA -0.087 4.034 4.120 0.001 0.000 0.246 216 V C 3.282 179.284 176.094 -0.154 0.000 1.047 216 V CA 1.915 64.135 62.300 -0.133 0.000 1.035 216 V CB -0.715 31.047 31.823 -0.101 0.000 0.658 216 V HN 0.463 nan 8.190 nan 0.000 0.452 217 A N 0.611 123.337 122.820 -0.157 0.000 1.930 217 A HA -0.051 4.270 4.320 0.001 0.000 0.217 217 A C 2.445 179.805 177.584 -0.374 0.000 1.175 217 A CA 1.750 53.641 52.037 -0.243 0.000 0.627 217 A CB -1.245 17.652 19.000 -0.172 0.000 0.815 217 A HN 0.516 nan 8.150 nan 0.000 0.443 218 G N -0.367 108.210 108.800 -0.371 0.000 2.505 218 G HA2 -0.294 3.667 3.960 0.001 0.000 0.220 218 G HA3 -0.294 3.667 3.960 0.001 0.000 0.220 218 G C 1.782 176.507 174.900 -0.292 0.000 1.145 218 G CA 1.040 45.924 45.100 -0.360 0.000 0.761 218 G HN 0.554 nan 8.290 nan 0.000 0.571 219 R N 0.302 120.651 120.500 -0.252 0.000 2.092 219 R HA 0.071 4.412 4.340 0.001 0.000 0.231 219 R C 3.070 179.258 176.300 -0.186 0.000 1.119 219 R CA 0.996 56.958 56.100 -0.229 0.000 0.970 219 R CB -0.377 29.812 30.300 -0.185 0.000 0.864 219 R HN 0.369 nan 8.270 nan 0.000 0.440 220 A N 1.427 124.126 122.820 -0.202 0.000 1.902 220 A HA -0.137 4.183 4.320 0.001 0.000 0.217 220 A C 2.203 179.649 177.584 -0.230 0.000 1.181 220 A CA 1.164 53.086 52.037 -0.192 0.000 0.623 220 A CB -0.537 18.340 19.000 -0.204 0.000 0.818 220 A HN 0.160 nan 8.150 nan 0.000 0.443 221 L N -0.647 120.391 121.223 -0.309 0.000 2.017 221 L HA -0.161 4.180 4.340 0.001 0.000 0.208 221 L C 2.514 179.240 176.870 -0.239 0.000 1.073 221 L CA 1.132 55.778 54.840 -0.323 0.000 0.745 221 L CB -0.729 41.090 42.059 -0.401 0.000 0.894 221 L HN 0.230 nan 8.230 nan 0.000 0.432 222 V N 0.231 120.031 119.914 -0.191 0.000 2.392 222 V HA -0.321 3.799 4.120 0.001 0.000 0.249 222 V C 2.724 178.781 176.094 -0.062 0.000 1.059 222 V CA 1.926 64.160 62.300 -0.110 0.000 1.051 222 V CB -0.852 30.911 31.823 -0.100 0.000 0.658 222 V HN 0.497 nan 8.190 nan 0.000 0.455 223 A N -0.233 122.547 122.820 -0.066 0.000 1.872 223 A HA -0.186 4.135 4.320 0.001 0.000 0.214 223 A C 2.212 179.749 177.584 -0.078 0.000 1.187 223 A CA 1.853 53.868 52.037 -0.037 0.000 0.614 223 A CB -0.387 18.595 19.000 -0.030 0.000 0.826 223 A HN 0.533 nan 8.150 nan 0.000 0.442 224 E N -0.320 119.803 120.200 -0.128 0.000 2.122 224 E HA 0.064 4.415 4.350 0.001 0.000 0.190 224 E C 1.623 178.104 176.600 -0.198 0.000 0.977 224 E CA 1.002 57.315 56.400 -0.146 0.000 0.820 224 E CB -0.123 29.480 29.700 -0.162 0.000 0.770 224 E HN 0.537 nan 8.360 nan 0.000 0.462 225 L N -1.705 119.344 121.223 -0.291 0.000 2.642 225 L HA 0.387 4.727 4.340 0.001 0.000 0.233 225 L C 1.961 178.607 176.870 -0.373 0.000 1.077 225 L CA 0.513 55.044 54.840 -0.515 0.000 0.879 225 L CB 0.471 41.999 42.059 -0.884 0.000 1.151 225 L HN 0.176 nan 8.230 nan 0.000 0.495 226 G N -0.831 107.856 108.800 -0.188 0.000 2.986 226 G HA2 0.253 4.214 3.960 0.001 0.000 0.213 226 G HA3 0.253 4.214 3.960 0.001 0.000 0.213 226 G C 1.262 176.159 174.900 -0.005 0.000 1.156 226 G CA 0.515 45.583 45.100 -0.053 0.000 0.763 226 G HN 0.399 nan 8.290 nan 0.000 0.547 227 G N -0.562 108.223 108.800 -0.026 0.000 2.160 227 G HA2 0.176 4.136 3.960 0.001 0.000 0.251 227 G HA3 0.176 4.136 3.960 0.001 0.000 0.251 227 G C 1.298 176.205 174.900 0.012 0.000 1.008 227 G CA 0.956 46.054 45.100 -0.004 0.000 0.724 227 G HN 1.823 nan 8.290 nan 0.000 0.514 228 G N -2.904 105.914 108.800 0.030 0.000 2.184 228 G HA2 -0.067 3.893 3.960 0.001 0.000 0.264 228 G HA3 -0.067 3.893 3.960 0.001 0.000 0.264 228 G C 0.424 175.397 174.900 0.121 0.000 0.975 228 G CA 0.620 45.769 45.100 0.082 0.000 0.642 228 G HN 1.704 nan 8.290 nan 0.000 0.536 229 V N 1.320 121.285 119.914 0.086 0.000 2.334 229 V HA 0.622 4.743 4.120 0.001 0.000 0.267 229 V C 1.502 177.661 176.094 0.107 0.000 1.040 229 V CA 0.391 62.748 62.300 0.094 0.000 0.866 229 V CB 0.748 32.605 31.823 0.058 0.000 1.019 229 V HN 0.717 nan 8.190 nan 0.000 0.468 230 A N 4.656 127.574 122.820 0.163 0.000 1.969 230 A HA -0.031 4.290 4.320 0.001 0.000 0.218 230 A C 2.307 179.926 177.584 0.057 0.000 1.169 230 A CA 1.689 53.784 52.037 0.096 0.000 0.635 230 A CB -0.263 18.806 19.000 0.115 0.000 0.810 230 A HN 1.046 nan 8.150 nan 0.000 0.445 231 A N 0.365 123.229 122.820 0.073 0.000 2.024 231 A HA -0.198 4.122 4.320 0.001 0.000 0.220 231 A C 1.705 179.320 177.584 0.051 0.000 1.164 231 A CA 1.759 53.830 52.037 0.057 0.000 0.643 231 A CB -0.596 18.440 19.000 0.060 0.000 0.806 231 A HN 0.521 nan 8.150 nan 0.000 0.451 232 N N -0.148 118.589 118.700 0.061 0.000 2.550 232 N HA 0.014 4.755 4.740 0.001 0.000 0.186 232 N C 0.003 175.577 175.510 0.106 0.000 1.110 232 N CA 0.554 53.654 53.050 0.082 0.000 0.912 232 N CB -0.012 38.533 38.487 0.097 0.000 0.968 232 N HN 0.345 nan 8.380 nan 0.000 0.448 233 I N 1.083 121.690 120.570 0.061 0.000 2.307 233 I HA 0.101 4.272 4.170 0.001 0.000 0.289 233 I C 0.988 177.122 176.117 0.028 0.000 1.021 233 I CA 0.121 61.455 61.300 0.056 0.000 1.224 233 I CB 1.152 39.140 38.000 -0.019 0.000 1.376 233 I HN -0.079 nan 8.210 nan 0.000 0.470 234 T N 2.466 117.041 114.554 0.036 0.000 2.976 234 T HA 0.028 4.379 4.350 0.001 0.000 0.257 234 T C 0.779 175.457 174.700 -0.037 0.000 1.051 234 T CA 0.283 62.373 62.100 -0.018 0.000 1.141 234 T CB 0.113 68.965 68.868 -0.026 0.000 0.881 234 T HN 0.677 nan 8.240 nan 0.000 0.461 235 S N 0.345 116.048 115.700 0.005 0.000 2.533 235 S HA 0.711 5.182 4.470 0.001 0.000 0.271 235 S C -1.515 173.120 174.600 0.059 0.000 1.143 235 S CA -1.124 57.087 58.200 0.018 0.000 0.891 235 S CB 1.443 64.651 63.200 0.012 0.000 1.105 235 S HN 0.281 nan 8.310 nan 0.000 0.468 236 I N 1.396 122.019 120.570 0.089 0.000 2.656 236 I HA 0.780 4.951 4.170 0.001 0.000 0.292 236 I C -0.515 175.750 176.117 0.246 0.000 1.144 236 I CA -0.991 60.395 61.300 0.142 0.000 1.038 236 I CB 2.162 40.153 38.000 -0.014 0.000 1.244 236 I HN 1.004 nan 8.210 nan 0.000 0.420 237 A N 4.346 127.320 122.820 0.256 0.000 2.455 237 A HA 1.000 5.321 4.320 0.001 0.000 0.300 237 A C -1.140 176.512 177.584 0.113 0.000 1.040 237 A CA -0.376 51.776 52.037 0.191 0.000 0.697 237 A CB 1.931 20.973 19.000 0.071 0.000 1.265 237 A HN 0.985 nan 8.150 nan 0.000 0.407 238 A N 1.409 124.254 122.820 0.041 0.000 2.602 238 A HA 0.881 5.202 4.320 0.001 0.000 0.290 238 A C -0.738 176.628 177.584 -0.364 0.000 1.114 238 A CA -0.647 51.288 52.037 -0.171 0.000 0.683 238 A CB 1.193 20.129 19.000 -0.107 0.000 1.281 238 A HN 1.020 nan 8.150 nan 0.000 0.416 239 R N 0.122 120.413 120.500 -0.350 0.000 2.514 239 R HA 0.651 4.992 4.340 0.001 0.000 0.301 239 R C -1.779 174.303 176.300 -0.364 0.000 0.962 239 R CA -0.497 55.408 56.100 -0.324 0.000 0.882 239 R CB 0.693 30.918 30.300 -0.125 0.000 1.143 239 R HN 0.523 nan 8.270 nan 0.000 0.452 240 F N 2.784 122.723 119.950 -0.018 0.000 2.390 240 F HA 0.197 4.724 4.527 0.001 0.000 0.361 240 F C 1.428 177.173 175.800 -0.092 0.000 1.124 240 F CA -0.293 57.674 58.000 -0.055 0.000 1.149 240 F CB 1.796 40.742 39.000 -0.090 0.000 1.160 240 F HN 0.634 nan 8.300 nan 0.000 0.501 241 T N -1.237 113.360 114.554 0.072 0.000 3.018 241 T HA 0.332 4.683 4.350 0.001 0.000 0.246 241 T C 0.467 175.175 174.700 0.013 0.000 1.026 241 T CA 0.064 62.189 62.100 0.042 0.000 1.081 241 T CB 0.305 69.197 68.868 0.040 0.000 0.970 241 T HN 0.365 nan 8.240 nan 0.000 0.475 242 K N 1.183 121.584 120.400 0.002 0.000 2.509 242 K HA 0.558 4.878 4.320 0.001 0.000 0.266 242 K C -3.094 173.470 176.600 -0.061 0.000 0.987 242 K CA -2.377 53.908 56.287 -0.003 0.000 0.868 242 K CB 2.477 35.002 32.500 0.041 0.000 1.421 242 K HN -0.016 nan 8.250 nan 0.000 0.444 243 P HA 0.258 nan 4.420 nan 0.000 0.279 243 P C -0.917 176.132 177.300 -0.417 0.000 1.252 243 P CA -0.511 62.400 63.100 -0.315 0.000 0.811 243 P CB 1.086 32.527 31.700 -0.431 0.000 1.035 244 V N 1.550 121.160 119.914 -0.508 0.000 2.715 244 V HA 0.443 4.564 4.120 0.001 0.000 0.310 244 V C -0.260 175.468 176.094 -0.611 0.000 1.054 244 V CA -0.423 61.641 62.300 -0.394 0.000 0.928 244 V CB 1.285 32.999 31.823 -0.182 0.000 1.007 244 V HN 0.362 nan 8.190 nan 0.000 0.437 245 F N 3.480 123.414 119.950 -0.026 0.000 2.480 245 F HA 0.588 5.116 4.527 0.001 0.000 0.329 245 F C -2.187 173.605 175.800 -0.013 0.000 1.091 245 F CA -2.837 55.149 58.000 -0.023 0.000 0.972 245 F CB 1.485 40.483 39.000 -0.004 0.000 1.150 245 F HN 0.253 nan 8.300 nan 0.000 0.467 246 P HA 0.201 nan 4.420 nan 0.000 0.267 246 P C 0.695 178.050 177.300 0.092 0.000 1.205 246 P CA 0.757 63.911 63.100 0.090 0.000 0.765 246 P CB 0.741 32.492 31.700 0.086 0.000 0.828 247 G N 2.088 110.925 108.800 0.060 0.000 2.253 247 G HA2 -0.171 3.790 3.960 0.001 0.000 0.209 247 G HA3 -0.171 3.790 3.960 0.001 0.000 0.209 247 G C -0.009 174.920 174.900 0.048 0.000 0.997 247 G CA -0.420 44.711 45.100 0.050 0.000 0.640 247 G HN 0.530 nan 8.290 nan 0.000 0.496 248 E N 1.212 121.449 120.200 0.062 0.000 2.343 248 E HA 0.472 4.822 4.350 0.001 0.000 0.269 248 E C -0.156 176.462 176.600 0.030 0.000 1.047 248 E CA 0.020 56.455 56.400 0.057 0.000 0.874 248 E CB 0.775 30.528 29.700 0.087 0.000 1.033 248 E HN 0.106 nan 8.360 nan 0.000 0.409 249 T N 3.088 117.657 114.554 0.024 0.000 2.832 249 T HA 0.259 4.610 4.350 0.001 0.000 0.296 249 T C -0.073 174.632 174.700 0.010 0.000 0.968 249 T CA -0.300 61.806 62.100 0.011 0.000 1.107 249 T CB 0.157 69.029 68.868 0.008 0.000 0.916 249 T HN 0.199 nan 8.240 nan 0.000 0.517 250 L N 3.019 124.241 121.223 -0.002 0.000 2.287 250 L HA 0.485 4.825 4.340 0.001 0.000 0.287 250 L C 0.456 177.322 176.870 -0.006 0.000 1.022 250 L CA -0.580 54.260 54.840 -0.000 0.000 0.814 250 L CB 1.624 43.678 42.059 -0.009 0.000 1.217 250 L HN 0.530 nan 8.230 nan 0.000 0.420 251 S N 1.914 117.616 115.700 0.003 0.000 2.498 251 S HA 0.430 4.900 4.470 0.001 0.000 0.324 251 S C -0.277 174.325 174.600 0.003 0.000 1.071 251 S CA -0.429 57.767 58.200 -0.007 0.000 1.113 251 S CB 0.724 63.921 63.200 -0.005 0.000 0.976 251 S HN 0.555 nan 8.310 nan 0.000 0.462 252 T N 4.967 119.510 114.554 -0.019 0.000 2.744 252 T HA 0.441 4.792 4.350 0.001 0.000 0.291 252 T C -0.106 174.571 174.700 -0.038 0.000 0.957 252 T CA -0.513 61.587 62.100 -0.000 0.000 1.002 252 T CB 0.784 69.612 68.868 -0.067 0.000 0.919 252 T HN 0.689 nan 8.240 nan 0.000 0.468 253 V N 3.105 123.019 119.914 0.001 0.000 2.398 253 V HA 0.732 4.853 4.120 0.001 0.000 0.286 253 V C -0.461 175.509 176.094 -0.207 0.000 1.026 253 V CA -0.796 61.391 62.300 -0.188 0.000 0.868 253 V CB 0.827 32.516 31.823 -0.223 0.000 0.982 253 V HN 0.794 nan 8.190 nan 0.000 0.443 254 I N 4.897 125.228 120.570 -0.398 0.000 2.498 254 I HA 0.505 4.676 4.170 0.001 0.000 0.290 254 I C -0.972 174.970 176.117 -0.291 0.000 1.032 254 I CA -0.386 60.826 61.300 -0.146 0.000 1.073 254 I CB 2.408 40.345 38.000 -0.105 0.000 1.251 254 I HN 0.582 nan 8.210 nan 0.000 0.426 255 W N 5.057 126.420 121.300 0.104 0.000 2.600 255 W HA 0.464 5.125 4.660 0.001 0.000 0.325 255 W C -0.268 176.278 176.519 0.045 0.000 1.034 255 W CA -0.803 56.583 57.345 0.067 0.000 1.226 255 W CB 1.906 31.407 29.460 0.068 0.000 1.379 255 W HN 0.300 nan 8.180 nan 0.000 0.466 256 R N 1.551 122.193 120.500 0.236 0.000 2.248 256 R HA 0.156 4.497 4.340 0.001 0.000 0.328 256 R C 1.299 177.700 176.300 0.170 0.000 1.067 256 R CA 0.332 56.546 56.100 0.190 0.000 0.924 256 R CB 1.163 31.553 30.300 0.150 0.000 1.013 256 R HN 0.502 nan 8.270 nan 0.000 0.454 257 T N -0.320 114.312 114.554 0.131 0.000 3.538 257 T HA 0.067 4.418 4.350 0.001 0.000 0.204 257 T C 0.480 175.211 174.700 0.051 0.000 0.870 257 T CA -0.093 62.048 62.100 0.067 0.000 1.727 257 T CB -0.050 68.825 68.868 0.011 0.000 1.685 257 T HN 0.465 nan 8.240 nan 0.000 0.454 258 E N 2.143 122.360 120.200 0.030 0.000 2.222 258 E HA 0.428 4.779 4.350 0.001 0.000 0.272 258 E C -2.771 173.825 176.600 -0.007 0.000 0.982 258 E CA -3.145 53.258 56.400 0.004 0.000 0.842 258 E CB 1.430 31.122 29.700 -0.014 0.000 1.144 258 E HN 0.164 nan 8.360 nan 0.000 0.397 259 P HA 0.007 nan 4.420 nan 0.000 0.264 259 P C 0.103 177.294 177.300 -0.181 0.000 1.183 259 P CA 1.037 64.095 63.100 -0.069 0.000 0.763 259 P CB 0.405 32.069 31.700 -0.060 0.000 0.807 260 G N 1.830 110.386 108.800 -0.406 0.000 2.168 260 G HA2 -0.277 3.683 3.960 0.001 0.000 0.257 260 G HA3 -0.277 3.683 3.960 0.001 0.000 0.257 260 G C 0.054 174.599 174.900 -0.592 0.000 0.997 260 G CA -0.074 44.526 45.100 -0.835 0.000 0.708 260 G HN 0.634 nan 8.290 nan 0.000 0.520 261 R N -0.968 119.424 120.500 -0.181 0.000 2.707 261 R HA 0.821 5.161 4.340 0.001 0.000 0.272 261 R C -0.343 176.101 176.300 0.240 0.000 1.011 261 R CA -0.159 55.985 56.100 0.074 0.000 0.893 261 R CB 2.036 32.340 30.300 0.007 0.000 1.233 261 R HN 1.000 nan 8.270 nan 0.000 0.464 262 A N 0.799 123.750 122.820 0.219 0.000 2.586 262 A HA 0.727 5.048 4.320 0.001 0.000 0.290 262 A C -1.442 176.232 177.584 0.150 0.000 1.086 262 A CA -0.699 51.458 52.037 0.201 0.000 0.665 262 A CB 1.519 20.655 19.000 0.226 0.000 1.279 262 A HN 0.533 nan 8.150 nan 0.000 0.423 263 V N -1.451 118.552 119.914 0.148 0.000 2.962 263 V HA 1.022 5.143 4.120 0.001 0.000 0.313 263 V C -0.673 175.675 176.094 0.424 0.000 1.099 263 V CA -0.737 61.568 62.300 0.008 0.000 0.971 263 V CB 1.171 32.612 31.823 -0.637 0.000 1.028 263 V HN 1.957 nan 8.190 nan 0.000 0.430 264 F N 0.170 120.304 119.950 0.307 0.000 2.711 264 F HA 0.940 5.467 4.527 0.001 0.000 0.313 264 F C -0.798 175.341 175.800 0.564 0.000 1.141 264 F CA -1.206 57.103 58.000 0.515 0.000 0.941 264 F CB 1.743 40.867 39.000 0.206 0.000 1.349 264 F HN 0.666 nan 8.300 nan 0.000 0.464 265 R N 0.033 120.891 120.500 0.596 0.000 2.867 265 R HA 0.780 5.121 4.340 0.001 0.000 0.268 265 R C -1.557 174.950 176.300 0.345 0.000 1.014 265 R CA -1.283 54.999 56.100 0.303 0.000 0.946 265 R CB 2.315 32.707 30.300 0.153 0.000 1.208 265 R HN 0.780 nan 8.270 nan 0.000 0.477 266 T N 1.479 116.171 114.554 0.230 0.000 2.848 266 T HA 0.352 4.703 4.350 0.001 0.000 0.285 266 T C -0.970 173.786 174.700 0.094 0.000 0.995 266 T CA -0.738 61.458 62.100 0.161 0.000 0.970 266 T CB 1.679 70.647 68.868 0.167 0.000 0.976 266 T HN 0.452 nan 8.240 nan 0.000 0.441 267 E N 1.291 121.530 120.200 0.066 0.000 2.317 267 E HA 0.583 4.934 4.350 0.001 0.000 0.270 267 E C -1.142 175.481 176.600 0.037 0.000 0.885 267 E CA -0.987 55.442 56.400 0.047 0.000 0.760 267 E CB 2.488 32.213 29.700 0.041 0.000 1.227 267 E HN 0.244 nan 8.360 nan 0.000 0.434 268 V N 2.006 121.943 119.914 0.038 0.000 2.370 268 V HA 0.339 4.459 4.120 0.001 0.000 0.279 268 V C 0.163 176.280 176.094 0.038 0.000 1.029 268 V CA -0.713 61.611 62.300 0.039 0.000 0.870 268 V CB 1.048 32.903 31.823 0.054 0.000 0.984 268 V HN 0.832 nan 8.190 nan 0.000 0.451 269 A N 4.532 127.370 122.820 0.030 0.000 2.566 269 A HA 0.461 4.782 4.320 0.001 0.000 0.245 269 A C 1.060 178.663 177.584 0.031 0.000 1.056 269 A CA 0.628 52.680 52.037 0.026 0.000 0.757 269 A CB -0.206 18.805 19.000 0.018 0.000 0.979 269 A HN 1.122 nan 8.150 nan 0.000 0.508 270 G N 1.950 110.767 108.800 0.029 0.000 2.636 270 G HA2 0.458 4.419 3.960 0.001 0.000 0.246 270 G HA3 0.458 4.419 3.960 0.001 0.000 0.246 270 G C 0.454 175.369 174.900 0.025 0.000 1.216 270 G CA 0.363 45.482 45.100 0.031 0.000 0.854 270 G HN 1.366 nan 8.290 nan 0.000 0.572 275 E N 0.064 120.276 120.200 0.019 0.000 2.366 275 E HA 0.619 4.969 4.350 0.001 0.000 0.266 275 E C 0.430 177.045 176.600 0.025 0.000 1.051 275 E CA -0.118 56.294 56.400 0.020 0.000 0.884 275 E CB 0.738 30.448 29.700 0.017 0.000 1.006 275 E HN 2.358 nan 8.360 nan 0.000 0.417 276 A N 2.308 125.143 122.820 0.024 0.000 2.498 276 A HA 0.427 4.748 4.320 0.001 0.000 0.239 276 A C 0.613 178.215 177.584 0.031 0.000 1.068 276 A CA -0.079 51.975 52.037 0.028 0.000 0.766 276 A CB 0.179 19.194 19.000 0.026 0.000 1.003 276 A HN 0.671 nan 8.150 nan 0.000 0.497 277 R N 2.359 122.883 120.500 0.039 0.000 2.297 277 R HA 0.450 4.791 4.340 0.001 0.000 0.308 277 R C -1.288 175.034 176.300 0.038 0.000 1.029 277 R CA -0.331 55.795 56.100 0.044 0.000 0.929 277 R CB 0.745 31.082 30.300 0.061 0.000 1.046 277 R HN 0.489 nan 8.270 nan 0.000 0.461 278 V N 6.494 126.426 119.914 0.030 0.000 2.383 278 V HA 0.083 4.203 4.120 0.001 0.000 0.275 278 V C 1.080 177.192 176.094 0.030 0.000 1.036 278 V CA -0.202 62.112 62.300 0.024 0.000 0.889 278 V CB 1.398 33.220 31.823 -0.001 0.000 0.985 278 V HN 0.798 nan 8.190 nan 0.000 0.459 279 V N 3.267 123.205 119.914 0.041 0.000 3.455 279 V HA 0.457 4.578 4.120 0.001 0.000 0.250 279 V C 0.341 176.480 176.094 0.076 0.000 1.230 279 V CA 0.412 62.742 62.300 0.049 0.000 1.105 279 V CB 0.073 31.918 31.823 0.036 0.000 0.850 279 V HN 0.495 nan 8.190 nan 0.000 0.461 280 L N 1.447 122.709 121.223 0.066 0.000 2.386 280 L HA 0.767 5.107 4.340 0.001 0.000 0.271 280 L C -1.183 175.672 176.870 -0.026 0.000 0.993 280 L CA -0.234 54.620 54.840 0.023 0.000 0.819 280 L CB 1.989 44.109 42.059 0.102 0.000 1.294 280 L HN 0.141 nan 8.230 nan 0.000 0.414 281 D N 0.693 121.035 120.400 -0.098 0.000 2.566 281 D HA 0.262 4.902 4.640 0.001 0.000 0.254 281 D C -0.623 175.600 176.300 -0.129 0.000 1.090 281 D CA -0.025 53.913 54.000 -0.104 0.000 1.034 281 D CB 1.991 42.740 40.800 -0.085 0.000 1.434 281 D HN 0.522 nan 8.370 nan 0.000 0.509 282 D N -0.301 120.102 120.400 0.006 0.000 2.870 282 D HA -0.113 4.528 4.640 0.001 0.000 0.228 282 D C 0.203 176.402 176.300 -0.169 0.000 1.147 282 D CA 1.177 55.205 54.000 0.047 0.000 0.757 282 D CB -1.448 39.339 40.800 -0.022 0.000 1.091 282 D HN 0.419 nan 8.370 nan 0.000 0.429 283 G N -0.276 108.269 108.800 -0.425 0.000 2.403 283 G HA2 0.552 4.513 3.960 0.001 0.000 0.259 283 G HA3 0.552 4.513 3.960 0.001 0.000 0.259 283 G C -0.130 174.450 174.900 -0.533 0.000 1.244 283 G CA 0.345 44.775 45.100 -1.115 0.000 0.849 283 G HN 0.457 nan 8.290 nan 0.000 0.532 284 A N 1.727 124.461 122.820 -0.144 0.000 2.398 284 A HA 0.743 5.064 4.320 0.001 0.000 0.301 284 A C -0.808 176.911 177.584 0.225 0.000 1.041 284 A CA -0.507 51.558 52.037 0.047 0.000 0.711 284 A CB 1.961 20.942 19.000 -0.030 0.000 1.240 284 A HN 1.091 nan 8.150 nan 0.000 0.420 285 V N 1.486 121.539 119.914 0.232 0.000 2.735 285 V HA 0.552 4.672 4.120 0.001 0.000 0.310 285 V C -0.434 175.768 176.094 0.181 0.000 1.061 285 V CA -0.667 61.755 62.300 0.204 0.000 0.913 285 V CB 1.826 33.761 31.823 0.187 0.000 1.005 285 V HN 0.958 nan 8.190 nan 0.000 0.428 286 E N 2.985 123.269 120.200 0.140 0.000 2.187 286 E HA 0.671 5.022 4.350 0.001 0.000 0.268 286 E C -1.569 175.127 176.600 0.160 0.000 0.896 286 E CA -0.560 55.902 56.400 0.103 0.000 0.766 286 E CB 2.260 31.971 29.700 0.018 0.000 1.142 286 E HN 0.757 nan 8.360 nan 0.000 0.408 287 Y N -1.101 119.195 120.300 -0.008 0.000 2.669 287 Y HA 0.777 5.328 4.550 0.001 0.000 0.335 287 Y C -1.244 174.652 175.900 -0.005 0.000 1.116 287 Y CA -1.331 56.762 58.100 -0.012 0.000 1.081 287 Y CB 0.838 39.288 38.460 -0.016 0.000 1.297 287 Y HN 0.213 nan 8.280 nan 0.000 0.484 288 V N 1.682 121.642 119.914 0.077 0.000 2.628 288 V HA 0.860 4.981 4.120 0.001 0.000 0.306 288 V C 0.022 176.185 176.094 0.115 0.000 1.045 288 V CA -0.354 61.940 62.300 -0.010 0.000 0.905 288 V CB 1.253 33.084 31.823 0.014 0.000 0.997 288 V HN 1.147 nan 8.190 nan 0.000 0.436 289 A N 0.000 122.848 122.820 0.047 0.000 2.254 289 A HA 0.000 4.321 4.320 0.001 0.000 0.244 289 A CA 0.000 52.099 52.037 0.104 0.000 0.836 289 A CB 0.000 19.058 19.000 0.097 0.000 0.831 289 A HN 0.000 nan 8.150 nan 0.000 0.486