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 3le8_1_B DATA FIRST_RESID 1 DATA SEQUENCE MAIPAFHPGE LNVYSAPGDV ADVSRALRLT GRRVMLVPTM GALHEGHLAL DATA SEQUENCE VRAAKRVPGS VVVVSIFVNP MXXXXXXXXX XXXRTPDDDL AQLRAEGVEI DATA SEQUENCE AFTPTTAAMY PDGLRTTVQP GPLAAELEGG PRPTHFAGVL TVVLKLLQIV DATA SEQUENCE RPDRVFFGEK DYQQLVLIRQ LVADFNLDVA VVGVPTVREA DGLAMSSRNR DATA SEQUENCE YLDPAQRAAA VALSAALTAA AHAATAGAQA ALDAARAVLD AAPGVAVDYL DATA SEQUENCE ELRDIGLGPM PLNGSGRLLV AARLGTTRLL DNIAIEIG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.286 176.300 -0.023 0.000 1.140 1 M CA 0.000 55.285 55.300 -0.025 0.000 0.988 1 M CB 0.000 32.586 32.600 -0.023 0.000 1.302 2 A N 2.166 124.976 122.820 -0.017 0.000 2.409 2 A HA 0.553 4.863 4.320 -0.017 0.000 0.267 2 A C 0.085 177.657 177.584 -0.020 0.000 1.127 2 A CA -0.255 51.774 52.037 -0.013 0.000 0.795 2 A CB -0.153 18.846 19.000 -0.003 0.000 1.061 2 A HN 0.503 nan 8.150 nan 0.000 0.502 3 I N 3.809 124.364 120.570 -0.024 0.000 2.710 3 I HA 0.082 4.242 4.170 -0.017 0.000 0.286 3 I C -1.617 174.491 176.117 -0.015 0.000 1.181 3 I CA -0.978 60.300 61.300 -0.037 0.000 1.430 3 I CB 0.205 38.179 38.000 -0.044 0.000 1.367 3 I HN 0.496 nan 8.210 nan 0.000 0.577 4 P HA 0.106 nan 4.420 nan 0.000 0.270 4 P C -0.662 176.682 177.300 0.074 0.000 1.223 4 P CA -0.434 62.688 63.100 0.037 0.000 0.785 4 P CB 0.467 32.193 31.700 0.043 0.000 0.923 5 A N 2.185 125.048 122.820 0.071 0.000 2.566 5 A HA 0.206 4.516 4.320 -0.017 0.000 0.245 5 A C -0.514 177.079 177.584 0.015 0.000 1.056 5 A CA 0.498 52.519 52.037 -0.027 0.000 0.757 5 A CB -1.051 17.890 19.000 -0.098 0.000 0.979 5 A HN 0.488 nan 8.150 nan 0.000 0.508 6 F N 4.307 124.126 119.950 -0.219 0.000 2.536 6 F HA 0.435 4.953 4.527 -0.015 0.000 0.322 6 F C -0.541 175.122 175.800 -0.229 0.000 1.144 6 F CA -0.668 57.242 58.000 -0.150 0.000 0.924 6 F CB 1.410 40.405 39.000 -0.009 0.000 1.181 6 F HN 0.628 nan 8.300 nan 0.000 0.438 7 H N 6.445 125.157 119.070 -0.595 0.000 2.623 7 H HA 0.322 4.869 4.556 -0.015 0.000 0.299 7 H C -2.508 172.338 175.328 -0.804 0.000 1.052 7 H CA -2.224 53.532 56.048 -0.487 0.000 1.231 7 H CB 0.881 30.477 29.762 -0.277 0.000 1.389 7 H HN 0.348 nan 8.280 nan 0.000 0.469 8 P HA 0.021 nan 4.420 nan 0.000 0.267 8 P C 1.115 178.314 177.300 -0.169 0.000 1.200 8 P CA 0.787 63.692 63.100 -0.326 0.000 0.772 8 P CB 0.666 32.373 31.700 0.012 0.000 0.855 9 G N 0.716 109.463 108.800 -0.088 0.000 2.168 9 G HA2 -0.257 3.693 3.960 -0.017 0.000 0.263 9 G HA3 -0.257 3.693 3.960 -0.017 0.000 0.263 9 G C 0.012 174.873 174.900 -0.065 0.000 0.977 9 G CA 0.140 45.214 45.100 -0.043 0.000 0.659 9 G HN 0.580 nan 8.290 nan 0.000 0.533 10 E N -1.304 118.826 120.200 -0.116 0.000 2.299 10 E HA 0.648 4.988 4.350 -0.017 0.000 0.260 10 E C -0.662 175.897 176.600 -0.068 0.000 0.944 10 E CA -1.290 55.058 56.400 -0.086 0.000 0.815 10 E CB 1.631 31.277 29.700 -0.090 0.000 1.252 10 E HN 0.136 nan 8.360 nan 0.000 0.418 11 L N 2.395 123.593 121.223 -0.041 0.000 2.283 11 L HA 0.223 4.553 4.340 -0.017 0.000 0.287 11 L C -0.915 175.928 176.870 -0.045 0.000 1.073 11 L CA -0.037 54.792 54.840 -0.018 0.000 0.822 11 L CB -0.152 41.899 42.059 -0.013 0.000 1.186 11 L HN 0.338 nan 8.230 nan 0.000 0.436 12 N N 4.841 123.519 118.700 -0.036 0.000 2.426 12 N HA 0.288 5.018 4.740 -0.017 0.000 0.257 12 N C -1.078 174.245 175.510 -0.312 0.000 1.002 12 N CA -0.402 52.549 53.050 -0.165 0.000 0.942 12 N CB 2.050 40.527 38.487 -0.017 0.000 1.112 12 N HN 0.339 nan 8.380 nan 0.000 0.499 13 V N 3.632 123.293 119.914 -0.421 0.000 2.427 13 V HA 0.386 4.496 4.120 -0.017 0.000 0.286 13 V C -0.875 174.903 176.094 -0.526 0.000 1.034 13 V CA -0.473 61.648 62.300 -0.300 0.000 0.893 13 V CB 0.171 31.922 31.823 -0.119 0.000 0.982 13 V HN 0.481 nan 8.190 nan 0.000 0.452 14 Y N 1.706 122.093 120.300 0.146 0.000 2.406 14 Y HA 0.405 4.946 4.550 -0.014 0.000 0.340 14 Y C 0.989 177.039 175.900 0.250 0.000 0.975 14 Y CA -0.677 57.520 58.100 0.162 0.000 1.056 14 Y CB 2.453 40.996 38.460 0.138 0.000 1.210 14 Y HN 0.506 nan 8.280 nan 0.000 0.448 15 S N 0.931 116.831 115.700 0.333 0.000 2.502 15 S HA 0.290 4.750 4.470 -0.017 0.000 0.215 15 S C 0.653 175.444 174.600 0.318 0.000 1.009 15 S CA 0.082 58.431 58.200 0.250 0.000 0.908 15 S CB 0.320 63.590 63.200 0.117 0.000 0.801 15 S HN 0.651 nan 8.310 nan 0.000 0.505 16 A N 2.544 125.538 122.820 0.290 0.000 2.289 16 A HA 0.571 4.881 4.320 -0.017 0.000 0.298 16 A C -1.749 175.932 177.584 0.162 0.000 1.208 16 A CA -1.593 50.561 52.037 0.196 0.000 0.845 16 A CB 0.430 19.491 19.000 0.101 0.000 1.125 16 A HN 0.026 nan 8.150 nan 0.000 0.517 17 P HA -0.175 nan 4.420 nan 0.000 0.216 17 P C 1.708 178.876 177.300 -0.221 0.000 1.153 17 P CA 2.108 65.150 63.100 -0.096 0.000 0.858 17 P CB 0.221 31.940 31.700 0.032 0.000 0.789 18 G N -0.667 108.063 108.800 -0.116 0.000 2.422 18 G HA2 -0.222 3.728 3.960 -0.017 0.000 0.218 18 G HA3 -0.222 3.728 3.960 -0.017 0.000 0.218 18 G C 1.223 176.015 174.900 -0.179 0.000 1.140 18 G CA 0.738 45.758 45.100 -0.133 0.000 0.775 18 G HN 0.179 nan 8.290 nan 0.000 0.545 19 D N -0.143 120.155 120.400 -0.169 0.000 2.117 19 D HA -0.074 4.556 4.640 -0.017 0.000 0.198 19 D C 2.569 178.576 176.300 -0.489 0.000 0.982 19 D CA 0.594 54.448 54.000 -0.243 0.000 0.828 19 D CB -0.446 40.290 40.800 -0.107 0.000 0.967 19 D HN 0.127 nan 8.370 nan 0.000 0.464 20 V N 0.571 120.159 119.914 -0.543 0.000 2.548 20 V HA -0.137 3.973 4.120 -0.017 0.000 0.249 20 V C 2.098 177.888 176.094 -0.507 0.000 1.055 20 V CA 1.856 63.752 62.300 -0.674 0.000 1.065 20 V CB -0.334 31.030 31.823 -0.765 0.000 0.681 20 V HN 0.169 nan 8.190 nan 0.000 0.462 21 A N -0.324 122.244 122.820 -0.421 0.000 1.873 21 A HA -0.211 4.099 4.320 -0.017 0.000 0.215 21 A C 1.950 179.380 177.584 -0.255 0.000 1.186 21 A CA 1.940 53.795 52.037 -0.302 0.000 0.616 21 A CB -0.707 18.149 19.000 -0.240 0.000 0.823 21 A HN 0.593 nan 8.150 nan 0.000 0.442 22 D N -0.182 120.068 120.400 -0.249 0.000 2.097 22 D HA -0.109 4.521 4.640 -0.017 0.000 0.195 22 D C 2.086 178.244 176.300 -0.238 0.000 0.989 22 D CA 1.534 55.410 54.000 -0.206 0.000 0.827 22 D CB -0.526 40.170 40.800 -0.173 0.000 0.966 22 D HN 0.218 nan 8.370 nan 0.000 0.456 23 V N 0.658 120.373 119.914 -0.331 0.000 2.358 23 V HA -0.202 3.908 4.120 -0.017 0.000 0.246 23 V C 2.589 178.466 176.094 -0.361 0.000 1.047 23 V CA 1.832 63.911 62.300 -0.367 0.000 1.035 23 V CB -0.562 30.958 31.823 -0.505 0.000 0.658 23 V HN 0.201 nan 8.190 nan 0.000 0.452 24 S N -0.308 115.193 115.700 -0.332 0.000 2.368 24 S HA -0.247 4.213 4.470 -0.017 0.000 0.225 24 S C 2.233 176.707 174.600 -0.209 0.000 1.030 24 S CA 1.878 59.918 58.200 -0.266 0.000 0.999 24 S CB -0.300 62.764 63.200 -0.227 0.000 0.844 24 S HN 0.554 nan 8.310 nan 0.000 0.459 25 R N 0.471 120.858 120.500 -0.188 0.000 2.066 25 R HA -0.006 4.324 4.340 -0.017 0.000 0.232 25 R C 2.463 178.683 176.300 -0.134 0.000 1.131 25 R CA 1.360 57.375 56.100 -0.141 0.000 0.955 25 R CB -0.810 29.416 30.300 -0.124 0.000 0.851 25 R HN 0.457 nan 8.270 nan 0.000 0.432 26 A N 1.273 124.002 122.820 -0.151 0.000 1.917 26 A HA -0.183 4.127 4.320 -0.017 0.000 0.219 26 A C 2.227 179.724 177.584 -0.145 0.000 1.182 26 A CA 1.482 53.439 52.037 -0.132 0.000 0.633 26 A CB -0.643 18.276 19.000 -0.136 0.000 0.819 26 A HN 0.377 nan 8.150 nan 0.000 0.448 27 L N -1.476 119.618 121.223 -0.216 0.000 2.056 27 L HA -0.160 4.170 4.340 -0.017 0.000 0.207 27 L C 2.795 179.586 176.870 -0.131 0.000 1.078 27 L CA 1.577 56.286 54.840 -0.218 0.000 0.749 27 L CB -0.425 41.428 42.059 -0.344 0.000 0.901 27 L HN 0.428 nan 8.230 nan 0.000 0.433 28 R N 0.409 120.838 120.500 -0.118 0.000 2.103 28 R HA -0.186 4.144 4.340 -0.017 0.000 0.242 28 R C 2.236 178.501 176.300 -0.059 0.000 1.142 28 R CA 1.451 57.503 56.100 -0.079 0.000 0.960 28 R CB -0.235 30.019 30.300 -0.077 0.000 0.858 28 R HN 0.342 nan 8.270 nan 0.000 0.439 29 L N 0.081 121.266 121.223 -0.064 0.000 2.275 29 L HA -0.087 4.243 4.340 -0.017 0.000 0.215 29 L C 1.996 178.845 176.870 -0.035 0.000 1.119 29 L CA 1.525 56.337 54.840 -0.046 0.000 0.790 29 L CB -0.442 41.588 42.059 -0.048 0.000 0.919 29 L HN 0.391 nan 8.230 nan 0.000 0.443 30 T N -4.264 110.267 114.554 -0.038 0.000 3.144 30 T HA 0.369 4.709 4.350 -0.017 0.000 0.249 30 T C 1.301 175.994 174.700 -0.012 0.000 1.089 30 T CA 0.462 62.550 62.100 -0.020 0.000 0.989 30 T CB 0.829 69.688 68.868 -0.015 0.000 0.992 30 T HN 0.469 nan 8.240 nan 0.000 0.540 31 G N 1.670 110.460 108.800 -0.017 0.000 2.491 31 G HA2 -0.182 3.768 3.960 -0.017 0.000 0.203 31 G HA3 -0.182 3.768 3.960 -0.017 0.000 0.203 31 G C 0.281 175.175 174.900 -0.011 0.000 1.052 31 G CA -0.660 44.435 45.100 -0.009 0.000 0.675 31 G HN 0.560 nan 8.290 nan 0.000 0.504 32 R N 0.995 121.484 120.500 -0.018 0.000 2.679 32 R HA 0.353 4.683 4.340 -0.017 0.000 0.268 32 R C -0.034 176.256 176.300 -0.017 0.000 1.044 32 R CA 0.059 56.150 56.100 -0.015 0.000 1.105 32 R CB 0.245 30.528 30.300 -0.029 0.000 0.989 32 R HN 0.226 nan 8.270 nan 0.000 0.447 33 R N 1.534 122.034 120.500 -0.000 0.000 2.295 33 R HA 0.283 4.613 4.340 -0.017 0.000 0.324 33 R C -0.608 175.701 176.300 0.014 0.000 0.968 33 R CA -0.822 55.284 56.100 0.010 0.000 0.837 33 R CB 1.495 31.812 30.300 0.029 0.000 1.133 33 R HN 0.275 nan 8.270 nan 0.000 0.450 34 V N 5.476 125.393 119.914 0.005 0.000 2.406 34 V HA 0.289 4.399 4.120 -0.017 0.000 0.272 34 V C 0.356 176.481 176.094 0.052 0.000 1.043 34 V CA -0.237 62.063 62.300 0.001 0.000 0.915 34 V CB 1.263 33.064 31.823 -0.036 0.000 0.988 34 V HN 0.530 nan 8.190 nan 0.000 0.466 35 M N 6.004 125.650 119.600 0.076 0.000 2.364 35 M HA 0.523 4.993 4.480 -0.017 0.000 0.334 35 M C -0.840 175.543 176.300 0.138 0.000 1.107 35 M CA -0.860 54.543 55.300 0.173 0.000 0.988 35 M CB 1.506 34.194 32.600 0.146 0.000 1.673 35 M HN 0.476 nan 8.290 nan 0.000 0.441 36 L N 3.868 125.203 121.223 0.185 0.000 2.322 36 L HA 0.681 5.011 4.340 -0.017 0.000 0.281 36 L C -1.205 175.740 176.870 0.125 0.000 1.014 36 L CA -0.432 54.476 54.840 0.114 0.000 0.815 36 L CB 1.640 43.739 42.059 0.067 0.000 1.247 36 L HN 0.465 nan 8.230 nan 0.000 0.421 37 V N 6.970 126.920 119.914 0.060 0.000 2.325 37 V HA 0.451 4.561 4.120 -0.017 0.000 0.280 37 V C -2.275 173.822 176.094 0.004 0.000 1.016 37 V CA -1.295 61.014 62.300 0.016 0.000 0.818 37 V CB 1.342 33.167 31.823 0.003 0.000 1.019 37 V HN 0.713 nan 8.190 nan 0.000 0.434 38 P HA 0.445 nan 4.420 nan 0.000 0.280 38 P C -0.239 177.112 177.300 0.086 0.000 1.244 38 P CA 0.085 63.217 63.100 0.053 0.000 0.784 38 P CB 1.143 32.905 31.700 0.103 0.000 0.913 39 T N -0.406 114.187 114.554 0.065 0.000 2.865 39 T HA 0.601 4.941 4.350 -0.017 0.000 0.294 39 T C 0.311 175.008 174.700 -0.006 0.000 1.119 39 T CA -0.610 61.482 62.100 -0.013 0.000 1.007 39 T CB 1.293 69.993 68.868 -0.281 0.000 1.225 39 T HN 0.134 nan 8.240 nan 0.000 0.515 40 M N 0.053 119.624 119.600 -0.047 0.000 3.160 40 M HA 0.402 4.872 4.480 -0.017 0.000 0.222 40 M C 1.365 177.624 176.300 -0.068 0.000 1.703 40 M CA 0.434 55.717 55.300 -0.029 0.000 1.354 40 M CB 0.199 32.819 32.600 0.033 0.000 1.115 40 M HN 0.867 nan 8.290 nan 0.000 0.594 41 G N -0.313 108.455 108.800 -0.053 0.000 2.890 41 G HA2 0.624 4.574 3.960 -0.017 0.000 0.189 41 G HA3 0.624 4.574 3.960 -0.017 0.000 0.189 41 G C -0.802 174.055 174.900 -0.073 0.000 1.342 41 G CA -0.293 44.785 45.100 -0.036 0.000 1.026 41 G HN 0.498 nan 8.290 nan 0.000 0.579 42 A N -0.399 122.413 122.820 -0.014 0.000 2.583 42 A HA 0.252 4.562 4.320 -0.017 0.000 0.249 42 A C 0.628 178.193 177.584 -0.032 0.000 1.035 42 A CA 0.197 52.227 52.037 -0.011 0.000 0.777 42 A CB -0.772 18.249 19.000 0.034 0.000 0.942 42 A HN 0.507 nan 8.150 nan 0.000 0.516 43 L N 3.816 124.982 121.223 -0.095 0.000 2.499 43 L HA 0.276 4.606 4.340 -0.017 0.000 0.273 43 L C 0.785 177.733 176.870 0.130 0.000 1.195 43 L CA -0.009 54.774 54.840 -0.095 0.000 0.882 43 L CB -0.043 41.955 42.059 -0.102 0.000 1.133 43 L HN 1.045 nan 8.230 nan 0.000 0.483 44 H N -0.097 119.208 119.070 0.392 0.000 2.927 44 H HA 0.363 4.909 4.556 -0.016 0.000 0.316 44 H C 0.165 175.559 175.328 0.110 0.000 1.403 44 H CA -1.017 55.135 56.048 0.172 0.000 1.288 44 H CB 0.558 30.383 29.762 0.104 0.000 1.944 44 H HN 0.325 nan 8.280 nan 0.000 0.629 45 E N 0.380 120.783 120.200 0.340 0.000 2.204 45 E HA -0.077 4.263 4.350 -0.017 0.000 0.194 45 E C 2.072 178.794 176.600 0.204 0.000 0.989 45 E CA 1.099 57.614 56.400 0.191 0.000 0.824 45 E CB -0.612 29.142 29.700 0.090 0.000 0.756 45 E HN 0.868 nan 8.360 nan 0.000 0.477 46 G N 0.807 109.824 108.800 0.360 0.000 2.491 46 G HA2 -0.304 3.646 3.960 -0.017 0.000 0.218 46 G HA3 -0.304 3.646 3.960 -0.017 0.000 0.218 46 G C 1.282 176.224 174.900 0.070 0.000 1.180 46 G CA 1.331 46.559 45.100 0.213 0.000 0.774 46 G HN 0.384 nan 8.290 nan 0.000 0.562 47 H N 0.048 119.160 119.070 0.070 0.000 2.387 47 H HA 0.093 4.639 4.556 -0.017 0.000 0.299 47 H C 2.644 177.967 175.328 -0.008 0.000 1.090 47 H CA 1.062 57.076 56.048 -0.056 0.000 1.332 47 H CB -0.083 29.556 29.762 -0.205 0.000 1.386 47 H HN 0.238 nan 8.280 nan 0.000 0.516 48 L N -0.052 121.248 121.223 0.129 0.000 2.141 48 L HA -0.100 4.230 4.340 -0.017 0.000 0.209 48 L C 2.737 179.630 176.870 0.039 0.000 1.094 48 L CA 0.674 55.555 54.840 0.068 0.000 0.763 48 L CB -0.480 41.618 42.059 0.064 0.000 0.908 48 L HN 0.347 nan 8.230 nan 0.000 0.437 49 A N 0.460 123.312 122.820 0.055 0.000 1.972 49 A HA -0.134 4.176 4.320 -0.017 0.000 0.219 49 A C 2.253 179.848 177.584 0.018 0.000 1.169 49 A CA 1.269 53.329 52.037 0.038 0.000 0.635 49 A CB -0.555 18.479 19.000 0.056 0.000 0.810 49 A HN 0.372 nan 8.150 nan 0.000 0.446 50 L N -0.833 120.410 121.223 0.033 0.000 2.056 50 L HA -0.132 4.198 4.340 -0.017 0.000 0.207 50 L C 2.477 179.243 176.870 -0.173 0.000 1.078 50 L CA 0.881 55.722 54.840 0.001 0.000 0.749 50 L CB -0.746 41.358 42.059 0.076 0.000 0.901 50 L HN 0.211 nan 8.230 nan 0.000 0.433 51 V N 0.147 119.999 119.914 -0.104 0.000 2.287 51 V HA -0.302 3.808 4.120 -0.017 0.000 0.248 51 V C 2.698 178.685 176.094 -0.179 0.000 1.053 51 V CA 1.875 64.090 62.300 -0.142 0.000 1.027 51 V CB -0.562 31.228 31.823 -0.056 0.000 0.646 51 V HN 0.400 nan 8.190 nan 0.000 0.447 52 R N -0.239 120.193 120.500 -0.114 0.000 2.092 52 R HA -0.083 4.247 4.340 -0.017 0.000 0.231 52 R C 2.421 178.642 176.300 -0.130 0.000 1.119 52 R CA 1.379 57.424 56.100 -0.092 0.000 0.970 52 R CB -0.597 29.680 30.300 -0.038 0.000 0.864 52 R HN 0.543 nan 8.270 nan 0.000 0.440 53 A N 1.026 123.744 122.820 -0.169 0.000 1.908 53 A HA -0.154 4.156 4.320 -0.017 0.000 0.218 53 A C 2.308 179.633 177.584 -0.433 0.000 1.181 53 A CA 1.849 53.775 52.037 -0.184 0.000 0.627 53 A CB -0.646 18.315 19.000 -0.066 0.000 0.818 53 A HN 0.414 nan 8.150 nan 0.000 0.445 54 A N -0.806 121.520 122.820 -0.823 0.000 1.929 54 A HA -0.038 4.272 4.320 -0.017 0.000 0.216 54 A C 2.035 179.431 177.584 -0.314 0.000 1.176 54 A CA 1.401 52.874 52.037 -0.941 0.000 0.628 54 A CB -0.273 18.161 19.000 -0.943 0.000 0.816 54 A HN 0.327 nan 8.150 nan 0.000 0.444 55 K N 0.230 120.496 120.400 -0.223 0.000 2.209 55 K HA -0.152 4.158 4.320 -0.017 0.000 0.204 55 K C 1.960 178.526 176.600 -0.056 0.000 1.048 55 K CA 1.481 57.708 56.287 -0.100 0.000 0.940 55 K CB -0.263 32.192 32.500 -0.075 0.000 0.729 55 K HN 0.785 nan 8.250 nan 0.000 0.451 56 R N 0.532 120.998 120.500 -0.057 0.000 2.299 56 R HA 0.055 4.385 4.340 -0.017 0.000 0.197 56 R C 0.187 176.495 176.300 0.014 0.000 0.971 56 R CA 0.090 56.183 56.100 -0.012 0.000 1.030 56 R CB -0.168 30.131 30.300 -0.002 0.000 0.932 56 R HN -0.229 nan 8.270 nan 0.000 0.477 57 V N 4.924 124.851 119.914 0.023 0.000 2.479 57 V HA 0.143 4.253 4.120 -0.017 0.000 0.281 57 V C -1.854 174.260 176.094 0.034 0.000 1.031 57 V CA -1.626 60.705 62.300 0.051 0.000 1.038 57 V CB 0.787 32.667 31.823 0.095 0.000 0.981 57 V HN 0.243 nan 8.190 nan 0.000 0.478 58 P HA 0.145 nan 4.420 nan 0.000 0.268 58 P C 0.880 178.195 177.300 0.026 0.000 1.204 58 P CA 0.970 64.085 63.100 0.025 0.000 0.768 58 P CB 0.808 32.522 31.700 0.023 0.000 0.842 59 G N 2.009 110.823 108.800 0.024 0.000 2.155 59 G HA2 -0.246 3.704 3.960 -0.017 0.000 0.257 59 G HA3 -0.246 3.704 3.960 -0.017 0.000 0.257 59 G C 0.281 175.197 174.900 0.026 0.000 0.983 59 G CA 0.318 45.432 45.100 0.025 0.000 0.676 59 G HN 0.864 nan 8.290 nan 0.000 0.528 60 S N -1.244 114.472 115.700 0.027 0.000 2.564 60 S HA 0.604 5.064 4.470 -0.017 0.000 0.278 60 S C 0.250 174.868 174.600 0.030 0.000 1.333 60 S CA -0.021 58.195 58.200 0.027 0.000 1.048 60 S CB 2.570 65.780 63.200 0.016 0.000 0.900 60 S HN 1.577 nan 8.310 nan 0.000 0.505 61 V N 3.486 123.416 119.914 0.026 0.000 2.495 61 V HA 0.590 4.700 4.120 -0.017 0.000 0.298 61 V C -0.766 175.348 176.094 0.033 0.000 1.031 61 V CA -0.729 61.597 62.300 0.043 0.000 0.871 61 V CB 1.741 33.579 31.823 0.025 0.000 0.988 61 V HN 0.898 nan 8.190 nan 0.000 0.432 62 V N 7.205 127.145 119.914 0.043 0.000 2.394 62 V HA 0.482 4.592 4.120 -0.017 0.000 0.282 62 V C -0.122 176.005 176.094 0.055 0.000 1.031 62 V CA -0.465 61.848 62.300 0.021 0.000 0.881 62 V CB 1.619 33.429 31.823 -0.022 0.000 0.982 62 V HN 0.658 nan 8.190 nan 0.000 0.451 63 V N 5.753 125.700 119.914 0.055 0.000 2.417 63 V HA 0.439 4.549 4.120 -0.017 0.000 0.291 63 V C -0.166 175.981 176.094 0.087 0.000 1.024 63 V CA -0.542 61.810 62.300 0.085 0.000 0.861 63 V CB 1.914 33.776 31.823 0.065 0.000 0.985 63 V HN 0.604 nan 8.190 nan 0.000 0.436 64 V N 4.809 124.785 119.914 0.103 0.000 2.357 64 V HA 0.434 4.544 4.120 -0.017 0.000 0.284 64 V C 0.332 176.501 176.094 0.124 0.000 1.018 64 V CA -0.382 61.966 62.300 0.080 0.000 0.841 64 V CB 2.004 33.851 31.823 0.040 0.000 0.991 64 V HN 1.006 nan 8.190 nan 0.000 0.437 65 S N 5.945 121.724 115.700 0.132 0.000 2.585 65 S HA 0.802 5.262 4.470 -0.017 0.000 0.277 65 S C -0.627 174.005 174.600 0.053 0.000 1.241 65 S CA -0.633 57.653 58.200 0.143 0.000 1.041 65 S CB 1.480 64.806 63.200 0.210 0.000 0.987 65 S HN 0.491 nan 8.310 nan 0.000 0.512 66 I N 2.813 123.386 120.570 0.005 0.000 2.468 66 I HA 0.548 4.708 4.170 -0.017 0.000 0.284 66 I C -1.385 174.770 176.117 0.064 0.000 1.038 66 I CA -0.390 60.911 61.300 0.001 0.000 1.083 66 I CB 1.474 39.459 38.000 -0.026 0.000 1.223 66 I HN 0.712 nan 8.210 nan 0.000 0.443 67 F N 7.121 127.019 119.950 -0.087 0.000 2.670 67 F HA 0.484 5.003 4.527 -0.014 0.000 0.332 67 F C -1.498 174.293 175.800 -0.015 0.000 1.179 67 F CA -0.703 57.250 58.000 -0.078 0.000 1.076 67 F CB 1.113 40.050 39.000 -0.104 0.000 1.322 67 F HN 0.024 nan 8.300 nan 0.000 0.515 68 V N 7.534 127.078 119.914 -0.616 0.000 2.607 68 V HA 0.239 4.349 4.120 -0.017 0.000 0.289 68 V C 1.082 176.706 176.094 -0.783 0.000 1.053 68 V CA -0.520 61.469 62.300 -0.518 0.000 0.996 68 V CB 1.164 32.826 31.823 -0.268 0.000 0.995 68 V HN 0.937 nan 8.190 nan 0.000 0.476 69 N N 4.222 122.677 118.700 -0.408 0.000 0.937 69 N HA -0.243 4.487 4.740 -0.017 0.000 0.158 69 N C -1.764 173.550 175.510 -0.327 0.000 0.279 69 N CA 1.673 54.558 53.050 -0.274 0.000 0.922 69 N CB -2.040 36.366 38.487 -0.136 0.000 1.720 69 N HN 0.582 nan 8.380 nan 0.000 0.551 70 P HA -0.158 nan 4.420 nan 0.000 0.015 70 P C -0.683 176.607 177.300 -0.017 0.000 0.540 70 P CA 1.165 64.174 63.100 -0.152 0.000 1.034 70 P CB -0.513 31.130 31.700 -0.095 0.000 1.906 85 T N -0.553 113.999 114.554 -0.003 0.000 2.863 85 T HA 0.619 4.959 4.350 -0.017 0.000 0.285 85 T C -2.273 172.422 174.700 -0.009 0.000 1.009 85 T CA -1.265 60.833 62.100 -0.004 0.000 0.989 85 T CB 2.541 71.408 68.868 -0.001 0.000 1.004 85 T HN 0.322 nan 8.240 nan 0.000 0.455 86 P HA -0.049 nan 4.420 nan 0.000 0.217 86 P C 1.097 178.391 177.300 -0.010 0.000 1.150 86 P CA 0.859 63.953 63.100 -0.010 0.000 0.832 86 P CB 0.127 31.824 31.700 -0.005 0.000 0.787 87 D N 0.038 120.434 120.400 -0.007 0.000 2.087 87 D HA -0.208 4.422 4.640 -0.017 0.000 0.192 87 D C 1.623 177.919 176.300 -0.008 0.000 0.993 87 D CA 1.407 55.403 54.000 -0.007 0.000 0.828 87 D CB -0.968 39.829 40.800 -0.005 0.000 0.968 87 D HN 0.148 nan 8.370 nan 0.000 0.448 88 D N 0.695 121.091 120.400 -0.006 0.000 2.097 88 D HA -0.131 4.499 4.640 -0.017 0.000 0.197 88 D C 1.533 177.828 176.300 -0.007 0.000 0.984 88 D CA 0.895 54.892 54.000 -0.004 0.000 0.826 88 D CB -0.098 40.702 40.800 -0.001 0.000 0.973 88 D HN -0.061 nan 8.370 nan 0.000 0.460 89 D N -0.054 120.337 120.400 -0.014 0.000 2.126 89 D HA -0.179 4.451 4.640 -0.017 0.000 0.190 89 D C 2.262 178.551 176.300 -0.019 0.000 1.001 89 D CA 0.799 54.784 54.000 -0.025 0.000 0.841 89 D CB -0.455 40.320 40.800 -0.041 0.000 0.949 89 D HN 0.296 nan 8.370 nan 0.000 0.446 90 L N 0.403 121.617 121.223 -0.015 0.000 2.083 90 L HA -0.133 4.197 4.340 -0.017 0.000 0.209 90 L C 2.550 179.414 176.870 -0.010 0.000 1.083 90 L CA 1.000 55.833 54.840 -0.011 0.000 0.752 90 L CB -0.447 41.605 42.059 -0.012 0.000 0.899 90 L HN -0.013 nan 8.230 nan 0.000 0.433 91 A N -0.296 122.518 122.820 -0.009 0.000 1.883 91 A HA -0.274 4.036 4.320 -0.017 0.000 0.217 91 A C 2.231 179.812 177.584 -0.004 0.000 1.186 91 A CA 1.706 53.738 52.037 -0.007 0.000 0.624 91 A CB -0.518 18.479 19.000 -0.006 0.000 0.822 91 A HN 0.464 nan 8.150 nan 0.000 0.444 92 Q N -0.581 119.217 119.800 -0.003 0.000 2.096 92 Q HA -0.129 4.201 4.340 -0.017 0.000 0.204 92 Q C 2.122 178.122 176.000 0.000 0.000 0.982 92 Q CA 1.553 57.357 55.803 0.002 0.000 0.850 92 Q CB -0.332 28.409 28.738 0.005 0.000 0.901 92 Q HN 0.709 nan 8.270 nan 0.000 0.422 93 L N -0.073 121.148 121.223 -0.003 0.000 2.056 93 L HA -0.168 4.162 4.340 -0.017 0.000 0.207 93 L C 2.636 179.507 176.870 0.001 0.000 1.078 93 L CA 1.003 55.842 54.840 -0.000 0.000 0.749 93 L CB -0.436 41.624 42.059 0.002 0.000 0.901 93 L HN 0.185 nan 8.230 nan 0.000 0.433 94 R N 0.538 121.037 120.500 -0.002 0.000 2.083 94 R HA -0.216 4.114 4.340 -0.017 0.000 0.237 94 R C 2.387 178.685 176.300 -0.004 0.000 1.137 94 R CA 1.658 57.755 56.100 -0.005 0.000 0.951 94 R CB -0.326 29.968 30.300 -0.011 0.000 0.851 94 R HN 0.341 nan 8.270 nan 0.000 0.434 95 A N 1.148 123.966 122.820 -0.003 0.000 1.917 95 A HA -0.180 4.130 4.320 -0.017 0.000 0.219 95 A C 1.728 179.311 177.584 -0.001 0.000 1.182 95 A CA 1.745 53.781 52.037 -0.002 0.000 0.633 95 A CB -0.394 18.607 19.000 0.000 0.000 0.819 95 A HN 0.407 nan 8.150 nan 0.000 0.448 96 E N -1.195 119.005 120.200 -0.000 0.000 2.511 96 E HA 0.147 4.487 4.350 -0.017 0.000 0.196 96 E C 1.235 177.833 176.600 -0.003 0.000 1.066 96 E CA 0.660 57.058 56.400 -0.003 0.000 0.871 96 E CB -0.409 29.288 29.700 -0.005 0.000 0.863 96 E HN 0.852 nan 8.360 nan 0.000 0.520 97 G N 1.330 110.131 108.800 0.001 0.000 2.160 97 G HA2 -0.295 3.655 3.960 -0.017 0.000 0.251 97 G HA3 -0.295 3.655 3.960 -0.017 0.000 0.251 97 G C 0.459 175.369 174.900 0.017 0.000 1.008 97 G CA 0.391 45.495 45.100 0.006 0.000 0.724 97 G HN 0.198 nan 8.290 nan 0.000 0.514 98 V N 0.114 120.038 119.914 0.017 0.000 2.585 98 V HA 0.185 4.295 4.120 -0.017 0.000 0.296 98 V C 1.406 177.537 176.094 0.063 0.000 1.035 98 V CA 1.142 63.463 62.300 0.035 0.000 1.084 98 V CB 1.336 33.175 31.823 0.027 0.000 0.953 98 V HN 0.545 nan 8.190 nan 0.000 0.483 99 E N 3.897 124.166 120.200 0.114 0.000 2.415 99 E HA 0.308 4.648 4.350 -0.017 0.000 0.197 99 E C -0.257 176.504 176.600 0.267 0.000 1.007 99 E CA 0.314 56.823 56.400 0.182 0.000 0.890 99 E CB 0.573 30.454 29.700 0.301 0.000 0.891 99 E HN 0.615 nan 8.360 nan 0.000 0.496 100 I N 0.735 121.444 120.570 0.232 0.000 2.534 100 I HA 0.382 4.542 4.170 -0.017 0.000 0.288 100 I C -1.043 175.194 176.117 0.199 0.000 1.077 100 I CA -0.904 60.562 61.300 0.276 0.000 1.051 100 I CB 2.119 40.309 38.000 0.317 0.000 1.234 100 I HN -0.148 nan 8.210 nan 0.000 0.425 101 A N 5.871 128.802 122.820 0.185 0.000 2.318 101 A HA 0.719 5.029 4.320 -0.017 0.000 0.324 101 A C -1.251 176.510 177.584 0.295 0.000 1.170 101 A CA -0.335 51.804 52.037 0.170 0.000 0.810 101 A CB 0.841 19.890 19.000 0.083 0.000 1.198 101 A HN 0.529 nan 8.150 nan 0.000 0.484 102 F N 3.697 123.713 119.950 0.110 0.000 2.361 102 F HA 0.532 5.050 4.527 -0.016 0.000 0.364 102 F C 0.474 176.322 175.800 0.080 0.000 1.117 102 F CA -0.879 57.189 58.000 0.113 0.000 1.071 102 F CB 1.554 40.599 39.000 0.075 0.000 1.188 102 F HN 0.446 nan 8.300 nan 0.000 0.464 103 T N 5.459 119.957 114.554 -0.093 0.000 3.427 103 T HA 0.432 4.772 4.350 -0.017 0.000 0.306 103 T C -2.893 171.659 174.700 -0.248 0.000 1.733 103 T CA -1.703 60.291 62.100 -0.176 0.000 1.599 103 T CB 0.249 69.105 68.868 -0.021 0.000 0.964 103 T HN 0.350 nan 8.240 nan 0.000 0.701 104 P HA 0.273 nan 4.420 nan 0.000 0.276 104 P C 0.468 177.682 177.300 -0.144 0.000 1.244 104 P CA -0.144 62.726 63.100 -0.383 0.000 0.801 104 P CB 0.937 32.212 31.700 -0.709 0.000 1.006 105 T N -2.276 112.256 114.554 -0.036 0.000 2.828 105 T HA 0.106 4.446 4.350 -0.017 0.000 0.290 105 T C 1.419 176.191 174.700 0.120 0.000 1.019 105 T CA -0.057 62.087 62.100 0.074 0.000 1.031 105 T CB -0.517 68.392 68.868 0.068 0.000 1.001 105 T HN 0.319 nan 8.240 nan 0.000 0.531 106 T N 1.714 116.449 114.554 0.303 0.000 2.665 106 T HA -0.156 4.184 4.350 -0.017 0.000 0.268 106 T C 2.382 177.241 174.700 0.265 0.000 1.035 106 T CA 1.797 64.130 62.100 0.389 0.000 1.151 106 T CB -0.970 68.070 68.868 0.287 0.000 0.862 106 T HN 0.832 nan 8.240 nan 0.000 0.438 107 A N 1.216 124.132 122.820 0.160 0.000 1.940 107 A HA 0.112 4.422 4.320 -0.017 0.000 0.219 107 A C 2.596 180.229 177.584 0.081 0.000 1.176 107 A CA 1.922 54.032 52.037 0.120 0.000 0.631 107 A CB -0.972 18.076 19.000 0.081 0.000 0.814 107 A HN 0.542 nan 8.150 nan 0.000 0.446 108 A N -1.294 121.551 122.820 0.042 0.000 1.968 108 A HA 0.026 4.336 4.320 -0.017 0.000 0.217 108 A C 2.123 179.672 177.584 -0.058 0.000 1.169 108 A CA 1.578 53.618 52.037 0.004 0.000 0.638 108 A CB -0.363 18.645 19.000 0.013 0.000 0.812 108 A HN 0.419 nan 8.150 nan 0.000 0.446 109 M N -1.817 117.707 119.600 -0.125 0.000 2.254 109 M HA 0.026 4.496 4.480 -0.017 0.000 0.265 109 M C 0.034 176.041 176.300 -0.489 0.000 1.066 109 M CA 1.211 56.304 55.300 -0.345 0.000 1.123 109 M CB -0.747 31.510 32.600 -0.571 0.000 1.388 109 M HN 0.476 nan 8.290 nan 0.000 0.425 110 Y N -0.023 120.284 120.300 0.011 0.000 2.525 110 Y HA 0.257 4.799 4.550 -0.014 0.000 0.365 110 Y C -1.451 174.465 175.900 0.028 0.000 0.929 110 Y CA -1.854 56.266 58.100 0.034 0.000 1.196 110 Y CB -0.230 38.268 38.460 0.063 0.000 1.232 110 Y HN 0.131 nan 8.280 nan 0.000 0.613 111 P HA -0.137 nan 4.420 nan 0.000 0.222 111 P C 0.207 177.549 177.300 0.070 0.000 1.147 111 P CA 1.546 64.685 63.100 0.065 0.000 0.790 111 P CB 0.522 32.237 31.700 0.026 0.000 0.780 112 D N -0.498 119.950 120.400 0.080 0.000 2.388 112 D HA 0.220 4.850 4.640 -0.017 0.000 0.221 112 D C 1.287 177.645 176.300 0.096 0.000 1.133 112 D CA 0.385 54.429 54.000 0.072 0.000 0.831 112 D CB 0.592 41.423 40.800 0.051 0.000 0.962 112 D HN 0.122 nan 8.370 nan 0.000 0.502 113 G N 1.503 110.384 108.800 0.135 0.000 2.641 113 G HA2 -0.297 3.653 3.960 -0.017 0.000 0.254 113 G HA3 -0.297 3.653 3.960 -0.017 0.000 0.254 113 G C -0.276 174.727 174.900 0.171 0.000 1.315 113 G CA -0.679 44.498 45.100 0.129 0.000 0.907 113 G HN 0.285 nan 8.290 nan 0.000 0.572 114 L N 1.056 122.333 121.223 0.089 0.000 2.281 114 L HA 0.608 4.938 4.340 -0.017 0.000 0.285 114 L C 1.279 178.202 176.870 0.089 0.000 1.074 114 L CA -0.052 54.846 54.840 0.097 0.000 0.817 114 L CB 1.376 43.439 42.059 0.007 0.000 1.168 114 L HN 0.856 nan 8.230 nan 0.000 0.434 115 R N 1.027 121.592 120.500 0.109 0.000 3.161 115 R HA 0.263 4.593 4.340 -0.017 0.000 0.104 115 R C -0.283 176.057 176.300 0.067 0.000 1.197 115 R CA -0.296 55.848 56.100 0.074 0.000 0.965 115 R CB 0.507 30.846 30.300 0.065 0.000 0.892 115 R HN 0.520 nan 8.270 nan 0.000 0.388 116 T N 1.974 116.565 114.554 0.061 0.000 2.901 116 T HA 0.279 4.619 4.350 -0.017 0.000 0.301 116 T C -0.032 174.715 174.700 0.079 0.000 1.012 116 T CA 0.116 62.246 62.100 0.050 0.000 1.135 116 T CB 1.113 69.995 68.868 0.023 0.000 0.936 116 T HN 0.577 nan 8.240 nan 0.000 0.539 117 T N -1.223 113.379 114.554 0.081 0.000 2.838 117 T HA 0.641 4.981 4.350 -0.017 0.000 0.292 117 T C -0.577 174.194 174.700 0.119 0.000 1.113 117 T CA -0.900 61.265 62.100 0.108 0.000 1.008 117 T CB 0.957 69.888 68.868 0.104 0.000 1.259 117 T HN 0.286 nan 8.240 nan 0.000 0.520 118 V N 1.751 121.753 119.914 0.147 0.000 2.439 118 V HA 0.499 4.609 4.120 -0.017 0.000 0.282 118 V C 0.090 176.262 176.094 0.130 0.000 1.039 118 V CA -0.596 61.819 62.300 0.192 0.000 0.913 118 V CB 1.171 33.127 31.823 0.222 0.000 0.983 118 V HN 0.988 nan 8.190 nan 0.000 0.460 119 Q N 6.225 126.102 119.800 0.128 0.000 2.372 119 Q HA 0.455 4.785 4.340 -0.017 0.000 0.259 119 Q C -2.480 173.542 176.000 0.037 0.000 0.993 119 Q CA -1.601 54.249 55.803 0.078 0.000 0.854 119 Q CB 1.664 30.445 28.738 0.072 0.000 1.231 119 Q HN 0.566 nan 8.270 nan 0.000 0.462 120 P HA 0.134 nan 4.420 nan 0.000 0.271 120 P C 0.048 177.322 177.300 -0.044 0.000 1.233 120 P CA -0.222 62.852 63.100 -0.043 0.000 0.789 120 P CB 0.487 32.173 31.700 -0.023 0.000 0.951 121 G N 0.940 109.689 108.800 -0.085 0.000 2.611 121 G HA2 0.210 4.160 3.960 -0.017 0.000 0.273 121 G HA3 0.210 4.160 3.960 -0.017 0.000 0.273 121 G C -1.601 173.266 174.900 -0.054 0.000 1.305 121 G CA -0.786 44.272 45.100 -0.069 0.000 1.010 121 G HN 0.318 nan 8.290 nan 0.000 0.509 122 P HA -0.064 nan 4.420 nan 0.000 0.223 122 P C 2.029 179.305 177.300 -0.041 0.000 1.151 122 P CA 0.057 63.139 63.100 -0.030 0.000 0.787 122 P CB 0.086 31.768 31.700 -0.029 0.000 0.788 123 L N 0.520 121.698 121.223 -0.075 0.000 2.081 123 L HA -0.161 4.169 4.340 -0.017 0.000 0.212 123 L C 2.155 178.965 176.870 -0.100 0.000 1.080 123 L CA 2.052 56.830 54.840 -0.103 0.000 0.754 123 L CB -1.433 40.534 42.059 -0.153 0.000 0.893 123 L HN -0.071 nan 8.230 nan 0.000 0.433 124 A N -0.948 121.824 122.820 -0.080 0.000 2.178 124 A HA 0.070 4.380 4.320 -0.017 0.000 0.218 124 A C 2.265 179.955 177.584 0.177 0.000 1.157 124 A CA 1.290 53.351 52.037 0.040 0.000 0.689 124 A CB -0.873 18.191 19.000 0.107 0.000 0.787 124 A HN 0.579 nan 8.150 nan 0.000 0.465 125 A N -0.709 122.159 122.820 0.080 0.000 2.195 125 A HA 0.223 4.533 4.320 -0.017 0.000 0.210 125 A C 0.788 178.406 177.584 0.057 0.000 1.165 125 A CA 0.008 52.090 52.037 0.075 0.000 0.806 125 A CB 0.041 19.064 19.000 0.038 0.000 0.847 125 A HN 0.584 nan 8.150 nan 0.000 0.482 126 E N -0.765 119.456 120.200 0.035 0.000 2.250 126 E HA 0.570 4.910 4.350 -0.017 0.000 0.265 126 E C 0.235 176.824 176.600 -0.019 0.000 1.033 126 E CA -0.564 55.825 56.400 -0.020 0.000 0.888 126 E CB 1.029 30.692 29.700 -0.062 0.000 1.151 126 E HN 0.242 nan 8.360 nan 0.000 0.412 127 L N -0.128 121.002 121.223 -0.155 0.000 5.712 127 L HA -0.414 3.916 4.340 -0.017 0.000 0.053 127 L C 1.647 178.541 176.870 0.040 0.000 2.787 127 L CA 1.242 55.859 54.840 -0.371 0.000 1.527 127 L CB -1.152 40.632 42.059 -0.459 0.000 2.908 127 L HN 0.605 nan 8.230 nan 0.000 0.994 128 E N 0.739 121.084 120.200 0.241 0.000 2.267 128 E HA -0.114 4.226 4.350 -0.017 0.000 0.197 128 E C 1.842 178.539 176.600 0.161 0.000 0.998 128 E CA 1.371 57.932 56.400 0.268 0.000 0.830 128 E CB -0.373 29.506 29.700 0.299 0.000 0.751 128 E HN 0.741 nan 8.360 nan 0.000 0.491 129 G N 0.460 109.414 108.800 0.256 0.000 2.744 129 G HA2 -0.057 3.893 3.960 -0.017 0.000 0.211 129 G HA3 -0.057 3.893 3.960 -0.017 0.000 0.211 129 G C 1.473 176.433 174.900 0.100 0.000 1.143 129 G CA 0.594 45.814 45.100 0.199 0.000 0.788 129 G HN 0.359 nan 8.290 nan 0.000 0.534 130 G N 1.959 110.811 108.800 0.086 0.000 2.464 130 G HA2 -0.073 3.877 3.960 -0.017 0.000 0.214 130 G HA3 -0.073 3.877 3.960 -0.017 0.000 0.214 130 G C 0.486 175.412 174.900 0.043 0.000 1.218 130 G CA 1.138 46.275 45.100 0.061 0.000 0.794 130 G HN 0.434 nan 8.290 nan 0.000 0.542 131 P HA 0.068 nan 4.420 nan 0.000 0.222 131 P C 0.245 177.535 177.300 -0.018 0.000 1.153 131 P CA 0.625 63.729 63.100 0.007 0.000 0.798 131 P CB 0.286 31.984 31.700 -0.003 0.000 0.796 132 R N 0.626 121.107 120.500 -0.032 0.000 2.651 132 R HA 0.256 4.586 4.340 -0.017 0.000 0.282 132 R C -1.940 174.354 176.300 -0.009 0.000 1.565 132 R CA -1.342 54.725 56.100 -0.055 0.000 1.661 132 R CB 0.671 30.872 30.300 -0.164 0.000 1.189 132 R HN 0.103 nan 8.270 nan 0.000 0.621 133 P HA -0.107 nan 4.420 nan 0.000 0.234 133 P C 0.663 177.999 177.300 0.061 0.000 1.167 133 P CA 1.110 64.241 63.100 0.052 0.000 0.763 133 P CB 0.437 32.161 31.700 0.040 0.000 0.835 134 T N -6.198 108.381 114.554 0.042 0.000 3.040 134 T HA 0.078 4.418 4.350 -0.017 0.000 0.266 134 T C 1.567 176.282 174.700 0.025 0.000 1.005 134 T CA -0.046 62.078 62.100 0.041 0.000 0.906 134 T CB -0.899 67.984 68.868 0.025 0.000 1.082 134 T HN -0.000 nan 8.240 nan 0.000 0.531 135 H N 1.333 120.328 119.070 -0.125 0.000 2.290 135 H HA -0.014 4.532 4.556 -0.016 0.000 0.298 135 H C 1.249 176.474 175.328 -0.172 0.000 1.087 135 H CA 1.905 57.816 56.048 -0.229 0.000 1.291 135 H CB -0.610 28.876 29.762 -0.459 0.000 1.369 135 H HN 0.396 nan 8.280 nan 0.000 0.492 136 F N 0.296 120.176 119.950 -0.115 0.000 2.325 136 F HA 0.077 4.593 4.527 -0.018 0.000 0.299 136 F C 2.733 178.456 175.800 -0.129 0.000 1.090 136 F CA 0.836 58.718 58.000 -0.196 0.000 1.392 136 F CB -0.940 38.020 39.000 -0.068 0.000 1.053 136 F HN 0.368 nan 8.300 nan 0.000 0.521 137 A N 0.484 123.360 122.820 0.094 0.000 1.908 137 A HA -0.095 4.215 4.320 -0.017 0.000 0.218 137 A C 2.632 180.245 177.584 0.049 0.000 1.181 137 A CA 1.885 53.964 52.037 0.070 0.000 0.627 137 A CB -1.547 17.492 19.000 0.065 0.000 0.818 137 A HN 0.393 nan 8.150 nan 0.000 0.445 138 G N -0.536 108.262 108.800 -0.003 0.000 2.446 138 G HA2 -0.141 3.809 3.960 -0.017 0.000 0.217 138 G HA3 -0.141 3.809 3.960 -0.017 0.000 0.217 138 G C 1.525 176.442 174.900 0.030 0.000 1.168 138 G CA 1.342 46.447 45.100 0.008 0.000 0.771 138 G HN 0.339 nan 8.290 nan 0.000 0.551 139 V N 0.954 120.828 119.914 -0.066 0.000 2.343 139 V HA -0.110 4.000 4.120 -0.017 0.000 0.247 139 V C 2.890 179.021 176.094 0.062 0.000 1.051 139 V CA 1.348 63.643 62.300 -0.008 0.000 1.036 139 V CB -0.427 31.361 31.823 -0.058 0.000 0.654 139 V HN 0.319 nan 8.190 nan 0.000 0.451 140 L N -0.394 120.860 121.223 0.052 0.000 2.093 140 L HA -0.142 4.188 4.340 -0.017 0.000 0.208 140 L C 2.624 179.558 176.870 0.107 0.000 1.085 140 L CA 1.790 56.661 54.840 0.052 0.000 0.755 140 L CB -0.958 41.113 42.059 0.021 0.000 0.904 140 L HN 0.392 nan 8.230 nan 0.000 0.435 141 T N -0.412 114.221 114.554 0.130 0.000 2.708 141 T HA -0.162 4.178 4.350 -0.017 0.000 0.266 141 T C 2.024 176.829 174.700 0.176 0.000 1.037 141 T CA 1.234 63.434 62.100 0.166 0.000 1.146 141 T CB -0.236 68.751 68.868 0.197 0.000 0.865 141 T HN 0.045 nan 8.240 nan 0.000 0.435 142 V N 1.144 121.187 119.914 0.215 0.000 2.343 142 V HA -0.147 3.963 4.120 -0.017 0.000 0.247 142 V C 2.646 178.856 176.094 0.192 0.000 1.051 142 V CA 1.283 63.726 62.300 0.239 0.000 1.036 142 V CB -0.583 31.432 31.823 0.321 0.000 0.654 142 V HN 0.307 nan 8.190 nan 0.000 0.451 143 V N -0.376 119.650 119.914 0.185 0.000 2.295 143 V HA -0.245 3.865 4.120 -0.017 0.000 0.246 143 V C 2.380 178.571 176.094 0.162 0.000 1.049 143 V CA 2.120 64.540 62.300 0.201 0.000 1.024 143 V CB -0.581 31.348 31.823 0.178 0.000 0.648 143 V HN 0.532 nan 8.190 nan 0.000 0.447 144 L N 0.368 121.675 121.223 0.140 0.000 2.013 144 L HA -0.226 4.104 4.340 -0.017 0.000 0.212 144 L C 2.393 179.315 176.870 0.086 0.000 1.073 144 L CA 2.077 56.995 54.840 0.130 0.000 0.753 144 L CB -0.761 41.397 42.059 0.164 0.000 0.890 144 L HN 0.248 nan 8.230 nan 0.000 0.432 145 K N -0.739 119.701 120.400 0.067 0.000 2.032 145 K HA -0.156 4.154 4.320 -0.017 0.000 0.209 145 K C 2.092 178.715 176.600 0.038 0.000 1.048 145 K CA 1.799 58.097 56.287 0.017 0.000 0.927 145 K CB -0.394 32.076 32.500 -0.050 0.000 0.712 145 K HN 0.342 nan 8.250 nan 0.000 0.441 146 L N 0.825 122.104 121.223 0.094 0.000 2.083 146 L HA -0.180 4.150 4.340 -0.017 0.000 0.209 146 L C 2.282 179.198 176.870 0.077 0.000 1.083 146 L CA 0.986 55.902 54.840 0.126 0.000 0.752 146 L CB -0.405 41.767 42.059 0.187 0.000 0.899 146 L HN 0.180 nan 8.230 nan 0.000 0.433 147 L N -0.880 120.393 121.223 0.084 0.000 2.083 147 L HA -0.200 4.130 4.340 -0.017 0.000 0.209 147 L C 2.792 179.671 176.870 0.015 0.000 1.083 147 L CA 0.939 55.814 54.840 0.059 0.000 0.752 147 L CB -0.465 41.644 42.059 0.083 0.000 0.899 147 L HN 0.341 nan 8.230 nan 0.000 0.433 148 Q N -0.217 119.587 119.800 0.006 0.000 2.123 148 Q HA -0.069 4.261 4.340 -0.017 0.000 0.199 148 Q C 2.308 178.270 176.000 -0.063 0.000 0.966 148 Q CA 1.330 57.117 55.803 -0.026 0.000 0.845 148 Q CB -0.061 28.661 28.738 -0.027 0.000 0.907 148 Q HN 0.562 nan 8.270 nan 0.000 0.439 149 I N -0.130 120.394 120.570 -0.077 0.000 2.202 149 I HA -0.213 3.947 4.170 -0.017 0.000 0.242 149 I C 2.133 178.133 176.117 -0.195 0.000 1.091 149 I CA 0.938 62.145 61.300 -0.155 0.000 1.368 149 I CB -0.107 37.781 38.000 -0.188 0.000 1.058 149 I HN -0.051 nan 8.210 nan 0.000 0.410 150 V N -0.576 119.247 119.914 -0.151 0.000 2.725 150 V HA 0.015 4.125 4.120 -0.017 0.000 0.247 150 V C 0.848 176.881 176.094 -0.102 0.000 1.058 150 V CA 0.321 62.532 62.300 -0.149 0.000 1.080 150 V CB -0.646 31.124 31.823 -0.087 0.000 0.713 150 V HN 0.426 nan 8.190 nan 0.000 0.465 151 R N -0.219 120.241 120.500 -0.066 0.000 3.127 151 R HA -0.141 4.189 4.340 -0.017 0.000 0.247 151 R C -2.354 173.925 176.300 -0.035 0.000 0.896 151 R CA 0.247 56.319 56.100 -0.046 0.000 0.624 151 R CB -1.771 28.493 30.300 -0.060 0.000 1.154 151 R HN 0.457 nan 8.270 nan 0.000 0.474 152 P HA 0.043 nan 4.420 nan 0.000 0.276 152 P C -0.020 177.283 177.300 0.004 0.000 1.244 152 P CA -0.260 62.841 63.100 0.002 0.000 0.801 152 P CB 0.713 32.429 31.700 0.028 0.000 1.006 153 D N 1.004 121.411 120.400 0.012 0.000 2.149 153 D HA -0.030 4.600 4.640 -0.017 0.000 0.201 153 D C 0.568 176.868 176.300 0.001 0.000 0.972 153 D CA 1.334 55.340 54.000 0.010 0.000 0.835 153 D CB 0.429 41.241 40.800 0.019 0.000 0.966 153 D HN 0.410 nan 8.370 nan 0.000 0.476 154 R N -0.077 120.433 120.500 0.016 0.000 2.725 154 R HA 0.579 4.909 4.340 -0.017 0.000 0.277 154 R C -1.263 174.980 176.300 -0.095 0.000 0.987 154 R CA -0.634 55.411 56.100 -0.091 0.000 0.901 154 R CB 3.253 33.478 30.300 -0.125 0.000 1.207 154 R HN -0.165 nan 8.270 nan 0.000 0.463 155 V N 3.260 123.007 119.914 -0.279 0.000 2.656 155 V HA 0.611 4.721 4.120 -0.017 0.000 0.307 155 V C -1.631 174.131 176.094 -0.552 0.000 1.051 155 V CA -0.652 61.511 62.300 -0.228 0.000 0.893 155 V CB 1.634 33.424 31.823 -0.056 0.000 0.999 155 V HN 0.586 nan 8.190 nan 0.000 0.426 156 F N 6.670 126.415 119.950 -0.340 0.000 2.449 156 F HA 0.730 5.247 4.527 -0.017 0.000 0.342 156 F C -0.437 175.064 175.800 -0.499 0.000 1.127 156 F CA -0.489 57.368 58.000 -0.240 0.000 0.975 156 F CB 1.638 40.562 39.000 -0.126 0.000 1.146 156 F HN 0.340 nan 8.300 nan 0.000 0.444 157 F N 0.599 120.635 119.950 0.144 0.000 2.577 157 F HA 0.685 5.202 4.527 -0.018 0.000 0.318 157 F C 0.668 176.548 175.800 0.132 0.000 1.065 157 F CA -1.339 56.741 58.000 0.132 0.000 0.929 157 F CB 1.624 40.665 39.000 0.068 0.000 1.237 157 F HN 0.515 nan 8.300 nan 0.000 0.468 158 G N 0.453 109.442 108.800 0.315 0.000 2.527 158 G HA2 0.222 4.172 3.960 -0.017 0.000 0.248 158 G HA3 0.222 4.172 3.960 -0.017 0.000 0.248 158 G C 0.288 175.320 174.900 0.221 0.000 1.231 158 G CA -0.341 44.894 45.100 0.224 0.000 0.838 158 G HN 0.830 nan 8.290 nan 0.000 0.570 159 E N 0.214 120.533 120.200 0.198 0.000 2.482 159 E HA -0.060 4.280 4.350 -0.017 0.000 0.196 159 E C 2.120 178.863 176.600 0.239 0.000 1.047 159 E CA -0.107 56.437 56.400 0.240 0.000 0.869 159 E CB 0.198 30.041 29.700 0.239 0.000 0.836 159 E HN 0.464 nan 8.360 nan 0.000 0.520 160 K N 1.273 121.781 120.400 0.180 0.000 2.044 160 K HA -0.143 4.167 4.320 -0.017 0.000 0.210 160 K C 0.207 176.921 176.600 0.190 0.000 1.049 160 K CA 1.081 57.461 56.287 0.155 0.000 0.927 160 K CB 0.002 32.572 32.500 0.117 0.000 0.713 160 K HN 0.060 nan 8.250 nan 0.000 0.443 161 D N 0.538 121.059 120.400 0.202 0.000 2.563 161 D HA -0.019 4.611 4.640 -0.017 0.000 0.222 161 D C 0.538 176.956 176.300 0.197 0.000 1.145 161 D CA -0.079 54.053 54.000 0.219 0.000 1.001 161 D CB 0.148 41.086 40.800 0.230 0.000 1.049 161 D HN 0.163 nan 8.370 nan 0.000 0.515 162 Y N 1.874 122.229 120.300 0.092 0.000 2.145 162 Y HA -0.279 4.262 4.550 -0.016 0.000 0.286 162 Y C 2.489 178.384 175.900 -0.009 0.000 1.145 162 Y CA 1.888 60.013 58.100 0.043 0.000 1.148 162 Y CB 0.275 38.761 38.460 0.044 0.000 0.981 162 Y HN 0.247 nan 8.280 nan 0.000 0.507 163 Q N -0.045 119.818 119.800 0.105 0.000 2.084 163 Q HA -0.312 4.018 4.340 -0.017 0.000 0.202 163 Q C 2.410 178.209 176.000 -0.336 0.000 0.978 163 Q CA 1.964 57.703 55.803 -0.107 0.000 0.844 163 Q CB -0.289 28.437 28.738 -0.021 0.000 0.898 163 Q HN 0.680 nan 8.270 nan 0.000 0.426 164 Q N -0.017 119.706 119.800 -0.128 0.000 2.045 164 Q HA -0.231 4.099 4.340 -0.017 0.000 0.206 164 Q C 2.177 177.995 176.000 -0.302 0.000 0.991 164 Q CA 1.724 57.450 55.803 -0.129 0.000 0.851 164 Q CB -0.241 28.597 28.738 0.167 0.000 0.911 164 Q HN 0.461 nan 8.270 nan 0.000 0.418 165 L N 0.263 121.306 121.223 -0.301 0.000 2.042 165 L HA -0.158 4.172 4.340 -0.017 0.000 0.210 165 L C 2.211 178.823 176.870 -0.430 0.000 1.076 165 L CA 1.564 56.167 54.840 -0.394 0.000 0.749 165 L CB -0.701 41.165 42.059 -0.322 0.000 0.893 165 L HN 0.143 nan 8.230 nan 0.000 0.432 166 V N -0.431 119.185 119.914 -0.497 0.000 2.343 166 V HA -0.296 3.814 4.120 -0.017 0.000 0.247 166 V C 2.597 178.489 176.094 -0.336 0.000 1.051 166 V CA 1.958 64.010 62.300 -0.413 0.000 1.036 166 V CB -0.545 31.038 31.823 -0.400 0.000 0.654 166 V HN 0.450 nan 8.190 nan 0.000 0.451 167 L N -0.788 120.206 121.223 -0.381 0.000 2.093 167 L HA -0.147 4.183 4.340 -0.017 0.000 0.208 167 L C 2.291 178.978 176.870 -0.306 0.000 1.085 167 L CA 1.529 56.156 54.840 -0.355 0.000 0.755 167 L CB -0.393 41.393 42.059 -0.455 0.000 0.904 167 L HN 0.282 nan 8.230 nan 0.000 0.435 168 I N -0.632 119.739 120.570 -0.332 0.000 2.315 168 I HA -0.253 3.907 4.170 -0.017 0.000 0.248 168 I C 2.596 178.572 176.117 -0.235 0.000 1.117 168 I CA 1.085 62.202 61.300 -0.306 0.000 1.404 168 I CB -0.289 37.422 38.000 -0.482 0.000 1.071 168 I HN 0.160 nan 8.210 nan 0.000 0.419 169 R N 0.556 120.915 120.500 -0.235 0.000 2.120 169 R HA -0.181 4.149 4.340 -0.017 0.000 0.234 169 R C 2.284 178.482 176.300 -0.170 0.000 1.123 169 R CA 1.243 57.240 56.100 -0.173 0.000 0.975 169 R CB -0.336 29.865 30.300 -0.165 0.000 0.866 169 R HN 0.510 nan 8.270 nan 0.000 0.446 170 Q N 0.497 120.174 119.800 -0.205 0.000 2.046 170 Q HA -0.161 4.169 4.340 -0.017 0.000 0.200 170 Q C 2.229 178.066 176.000 -0.272 0.000 0.975 170 Q CA 1.196 56.871 55.803 -0.213 0.000 0.836 170 Q CB -0.261 28.345 28.738 -0.220 0.000 0.896 170 Q HN 0.208 nan 8.270 nan 0.000 0.428 171 L N 0.620 121.656 121.223 -0.312 0.000 1.997 171 L HA -0.237 4.093 4.340 -0.017 0.000 0.216 171 L C 2.194 178.902 176.870 -0.270 0.000 1.074 171 L CA 1.683 56.280 54.840 -0.404 0.000 0.763 171 L CB -0.561 41.348 42.059 -0.250 0.000 0.890 171 L HN 0.004 nan 8.230 nan 0.000 0.434 172 V N -0.203 119.629 119.914 -0.137 0.000 2.358 172 V HA -0.264 3.846 4.120 -0.017 0.000 0.246 172 V C 2.725 178.795 176.094 -0.041 0.000 1.047 172 V CA 1.671 63.943 62.300 -0.047 0.000 1.035 172 V CB -1.180 30.622 31.823 -0.036 0.000 0.658 172 V HN 0.652 nan 8.190 nan 0.000 0.452 173 A N -0.201 122.569 122.820 -0.082 0.000 1.872 173 A HA -0.193 4.117 4.320 -0.017 0.000 0.214 173 A C 1.971 179.528 177.584 -0.045 0.000 1.187 173 A CA 1.808 53.810 52.037 -0.058 0.000 0.614 173 A CB -0.535 18.421 19.000 -0.074 0.000 0.826 173 A HN 0.522 nan 8.150 nan 0.000 0.442 174 D N -1.060 119.269 120.400 -0.118 0.000 2.183 174 D HA -0.032 4.598 4.640 -0.017 0.000 0.203 174 D C 0.663 177.042 176.300 0.131 0.000 0.969 174 D CA 0.895 54.837 54.000 -0.095 0.000 0.842 174 D CB -0.183 40.449 40.800 -0.282 0.000 0.957 174 D HN 0.412 nan 8.370 nan 0.000 0.484 175 F N 0.130 120.067 119.950 -0.021 0.000 2.639 175 F HA 0.173 4.693 4.527 -0.011 0.000 0.302 175 F C 0.190 175.981 175.800 -0.016 0.000 1.097 175 F CA -0.876 57.114 58.000 -0.016 0.000 1.294 175 F CB -1.041 37.951 39.000 -0.014 0.000 1.027 175 F HN -0.175 nan 8.300 nan 0.000 0.550 176 N N 0.224 119.017 118.700 0.154 0.000 2.725 176 N HA -0.224 4.506 4.740 -0.017 0.000 0.249 176 N C -0.622 174.928 175.510 0.067 0.000 1.103 176 N CA 0.234 53.331 53.050 0.079 0.000 0.707 176 N CB -1.795 36.727 38.487 0.060 0.000 1.043 176 N HN 0.202 nan 8.380 nan 0.000 0.553 177 L N 0.479 121.752 121.223 0.082 0.000 2.456 177 L HA 0.132 4.462 4.340 -0.017 0.000 0.272 177 L C 0.718 177.605 176.870 0.029 0.000 1.189 177 L CA -0.074 54.802 54.840 0.061 0.000 0.846 177 L CB 0.212 42.318 42.059 0.079 0.000 1.111 177 L HN 0.205 nan 8.230 nan 0.000 0.475 178 D N 2.171 122.583 120.400 0.019 0.000 2.767 178 D HA 0.320 4.950 4.640 -0.017 0.000 0.241 178 D C -0.490 175.811 176.300 0.003 0.000 1.187 178 D CA -0.224 53.780 54.000 0.007 0.000 0.999 178 D CB 0.935 41.735 40.800 0.001 0.000 1.042 178 D HN 0.151 nan 8.370 nan 0.000 0.510 179 V N 0.103 120.019 119.914 0.004 0.000 2.925 179 V HA 0.769 4.879 4.120 -0.017 0.000 0.311 179 V C -1.037 175.045 176.094 -0.019 0.000 1.104 179 V CA -0.973 61.324 62.300 -0.004 0.000 0.954 179 V CB 1.933 33.762 31.823 0.011 0.000 1.022 179 V HN 0.565 nan 8.190 nan 0.000 0.427 180 A N 5.433 128.228 122.820 -0.042 0.000 2.320 180 A HA 0.693 5.003 4.320 -0.017 0.000 0.287 180 A C -0.502 177.014 177.584 -0.114 0.000 1.181 180 A CA -0.314 51.682 52.037 -0.068 0.000 0.831 180 A CB 0.808 19.764 19.000 -0.075 0.000 1.102 180 A HN 1.014 nan 8.150 nan 0.000 0.513 181 V N 4.167 124.031 119.914 -0.083 0.000 2.406 181 V HA 0.259 4.368 4.120 -0.017 0.000 0.272 181 V C -0.074 175.944 176.094 -0.127 0.000 1.043 181 V CA -0.256 62.005 62.300 -0.064 0.000 0.915 181 V CB 1.198 33.022 31.823 0.002 0.000 0.988 181 V HN 0.588 nan 8.190 nan 0.000 0.466 182 V N 4.694 124.450 119.914 -0.264 0.000 2.347 182 V HA 0.585 4.695 4.120 -0.017 0.000 0.280 182 V C 0.800 176.872 176.094 -0.037 0.000 1.021 182 V CA -0.418 61.728 62.300 -0.255 0.000 0.847 182 V CB 1.525 32.971 31.823 -0.628 0.000 0.990 182 V HN 0.920 nan 8.190 nan 0.000 0.444 183 G N 3.881 112.709 108.800 0.047 0.000 2.353 183 G HA2 0.534 4.484 3.960 -0.017 0.000 0.284 183 G HA3 0.534 4.484 3.960 -0.017 0.000 0.284 183 G C -0.730 174.258 174.900 0.146 0.000 1.172 183 G CA -0.257 44.916 45.100 0.122 0.000 0.854 183 G HN 0.539 nan 8.290 nan 0.000 0.485 184 V N 4.955 124.978 119.914 0.182 0.000 2.417 184 V HA 0.298 4.408 4.120 -0.017 0.000 0.291 184 V C -1.991 174.189 176.094 0.143 0.000 1.024 184 V CA -1.705 60.698 62.300 0.173 0.000 0.861 184 V CB 2.153 34.097 31.823 0.202 0.000 0.985 184 V HN 0.567 nan 8.190 nan 0.000 0.436 185 P HA 0.036 nan 4.420 nan 0.000 0.264 185 P C 0.099 177.452 177.300 0.088 0.000 1.183 185 P CA 0.318 63.475 63.100 0.095 0.000 0.763 185 P CB 0.158 31.902 31.700 0.074 0.000 0.807 186 T N 2.808 117.411 114.554 0.082 0.000 2.867 186 T HA 0.080 4.420 4.350 -0.017 0.000 0.297 186 T C 0.523 175.247 174.700 0.041 0.000 0.989 186 T CA -0.168 61.971 62.100 0.065 0.000 1.159 186 T CB -0.025 68.878 68.868 0.058 0.000 0.928 186 T HN 0.053 nan 8.240 nan 0.000 0.538 187 V N 5.753 125.686 119.914 0.031 0.000 2.637 187 V HA 0.265 4.375 4.120 -0.017 0.000 0.296 187 V C 0.717 176.799 176.094 -0.019 0.000 1.046 187 V CA 0.063 62.369 62.300 0.011 0.000 1.066 187 V CB 0.523 32.355 31.823 0.016 0.000 0.968 187 V HN 0.736 nan 8.190 nan 0.000 0.483 188 R N 2.813 123.304 120.500 -0.015 0.000 2.750 188 R HA 0.455 4.785 4.340 -0.017 0.000 0.281 188 R C -0.601 175.684 176.300 -0.026 0.000 0.972 188 R CA -0.979 55.106 56.100 -0.024 0.000 0.912 188 R CB 1.876 32.171 30.300 -0.008 0.000 1.187 188 R HN 0.617 nan 8.270 nan 0.000 0.464 189 E N 0.785 120.964 120.200 -0.034 0.000 2.455 189 E HA -0.042 4.298 4.350 -0.017 0.000 0.259 189 E C 0.968 177.558 176.600 -0.016 0.000 1.245 189 E CA 0.322 56.706 56.400 -0.028 0.000 1.013 189 E CB 0.490 30.170 29.700 -0.033 0.000 0.978 189 E HN 0.773 nan 8.360 nan 0.000 0.479 190 A N 1.574 124.386 122.820 -0.013 0.000 1.940 190 A HA -0.218 4.092 4.320 -0.017 0.000 0.219 190 A C 1.340 178.919 177.584 -0.008 0.000 1.176 190 A CA 2.135 54.167 52.037 -0.009 0.000 0.631 190 A CB -0.430 18.565 19.000 -0.008 0.000 0.814 190 A HN 0.597 nan 8.150 nan 0.000 0.446 191 D N -2.740 117.653 120.400 -0.011 0.000 2.340 191 D HA 0.298 4.928 4.640 -0.017 0.000 0.220 191 D C 1.139 177.434 176.300 -0.008 0.000 1.039 191 D CA 1.068 55.062 54.000 -0.009 0.000 0.866 191 D CB -0.285 40.509 40.800 -0.011 0.000 0.913 191 D HN 0.779 nan 8.370 nan 0.000 0.523 192 G N -0.049 108.746 108.800 -0.008 0.000 2.231 192 G HA2 -0.230 3.720 3.960 -0.017 0.000 0.206 192 G HA3 -0.230 3.720 3.960 -0.017 0.000 0.206 192 G C -0.044 174.851 174.900 -0.010 0.000 0.996 192 G CA -0.097 45.000 45.100 -0.005 0.000 0.645 192 G HN 0.429 nan 8.290 nan 0.000 0.498 193 L N 2.480 123.694 121.223 -0.016 0.000 2.513 193 L HA 0.654 4.984 4.340 -0.017 0.000 0.272 193 L C 1.010 177.862 176.870 -0.030 0.000 1.187 193 L CA 0.361 55.188 54.840 -0.021 0.000 0.895 193 L CB 0.296 42.340 42.059 -0.025 0.000 1.147 193 L HN 0.962 nan 8.230 nan 0.000 0.483 194 A N 5.806 128.610 122.820 -0.026 0.000 2.477 194 A HA 0.294 4.604 4.320 -0.017 0.000 0.246 194 A C 0.331 177.873 177.584 -0.071 0.000 1.078 194 A CA -0.516 51.502 52.037 -0.032 0.000 0.770 194 A CB -0.091 18.903 19.000 -0.011 0.000 1.011 194 A HN 0.824 nan 8.150 nan 0.000 0.494 195 M N 2.487 122.015 119.600 -0.120 0.000 2.251 195 M HA 0.292 4.762 4.480 -0.017 0.000 0.343 195 M C 0.416 176.562 176.300 -0.257 0.000 1.245 195 M CA 1.253 56.400 55.300 -0.256 0.000 1.061 195 M CB 0.128 32.470 32.600 -0.429 0.000 1.723 195 M HN 0.978 nan 8.290 nan 0.000 0.449 196 S N 1.466 117.020 115.700 -0.242 0.000 2.558 196 S HA 0.402 4.862 4.470 -0.017 0.000 0.277 196 S C 0.502 175.093 174.600 -0.015 0.000 1.143 196 S CA -0.202 57.950 58.200 -0.080 0.000 0.865 196 S CB 0.560 63.758 63.200 -0.003 0.000 1.102 196 S HN 0.855 nan 8.310 nan 0.000 0.454 197 S N 3.135 118.901 115.700 0.109 0.000 2.447 197 S HA -0.027 4.433 4.470 -0.017 0.000 0.233 197 S C 1.496 176.142 174.600 0.076 0.000 1.006 197 S CA 0.415 58.693 58.200 0.129 0.000 0.957 197 S CB -0.447 62.870 63.200 0.194 0.000 0.773 197 S HN 0.755 nan 8.310 nan 0.000 0.507 198 R N 1.504 122.080 120.500 0.126 0.000 2.189 198 R HA 0.128 4.458 4.340 -0.017 0.000 0.218 198 R C 1.490 177.860 176.300 0.116 0.000 1.074 198 R CA 0.849 57.084 56.100 0.225 0.000 0.991 198 R CB -0.501 29.913 30.300 0.190 0.000 0.883 198 R HN 0.399 nan 8.270 nan 0.000 0.457 199 N N 1.797 120.500 118.700 0.005 0.000 2.149 199 N HA -0.194 4.536 4.740 -0.017 0.000 0.188 199 N C 1.669 177.134 175.510 -0.075 0.000 1.019 199 N CA 1.385 54.419 53.050 -0.026 0.000 0.857 199 N CB -0.291 38.165 38.487 -0.051 0.000 0.997 199 N HN 0.432 nan 8.380 nan 0.000 0.426 200 R N -0.450 119.932 120.500 -0.197 0.000 2.237 200 R HA -0.065 4.265 4.340 -0.017 0.000 0.219 200 R C 0.943 177.061 176.300 -0.303 0.000 1.080 200 R CA 0.900 56.834 56.100 -0.276 0.000 0.995 200 R CB -0.608 29.480 30.300 -0.353 0.000 0.875 200 R HN 0.271 nan 8.270 nan 0.000 0.462 201 Y N 1.575 121.874 120.300 -0.001 0.000 2.516 201 Y HA 0.180 4.719 4.550 -0.017 0.000 0.291 201 Y C 1.037 176.933 175.900 -0.007 0.000 1.131 201 Y CA -0.227 57.871 58.100 -0.004 0.000 1.281 201 Y CB -0.022 38.434 38.460 -0.005 0.000 1.013 201 Y HN -0.090 nan 8.280 nan 0.000 0.554 202 L N 2.257 123.542 121.223 0.102 0.000 2.455 202 L HA 0.065 4.395 4.340 -0.017 0.000 0.272 202 L C 0.369 177.263 176.870 0.039 0.000 1.174 202 L CA -0.529 54.349 54.840 0.064 0.000 0.869 202 L CB 0.143 42.220 42.059 0.031 0.000 1.130 202 L HN 0.219 nan 8.230 nan 0.000 0.474 203 D N 3.796 124.218 120.400 0.037 0.000 2.384 203 D HA 0.132 4.762 4.640 -0.017 0.000 0.244 203 D C -1.997 174.309 176.300 0.010 0.000 1.251 203 D CA -1.759 52.254 54.000 0.022 0.000 0.961 203 D CB 0.250 41.063 40.800 0.021 0.000 1.116 203 D HN 0.127 nan 8.370 nan 0.000 0.484 204 P HA -0.116 nan 4.420 nan 0.000 0.215 204 P C 1.239 178.539 177.300 0.000 0.000 1.153 204 P CA 2.582 65.683 63.100 0.001 0.000 0.853 204 P CB -0.136 31.564 31.700 -0.000 0.000 0.788 205 A N -0.507 122.314 122.820 0.001 0.000 1.902 205 A HA -0.260 4.050 4.320 -0.017 0.000 0.217 205 A C 2.214 179.798 177.584 -0.000 0.000 1.181 205 A CA 1.669 53.706 52.037 -0.000 0.000 0.623 205 A CB -1.283 17.717 19.000 0.000 0.000 0.818 205 A HN 0.210 nan 8.150 nan 0.000 0.443 206 Q N -1.361 118.441 119.800 0.003 0.000 2.123 206 Q HA -0.142 4.188 4.340 -0.017 0.000 0.199 206 Q C 2.298 178.299 176.000 0.001 0.000 0.966 206 Q CA 1.433 57.238 55.803 0.003 0.000 0.845 206 Q CB -0.127 28.618 28.738 0.011 0.000 0.907 206 Q HN 0.547 nan 8.270 nan 0.000 0.439 207 R N 0.953 121.454 120.500 0.001 0.000 2.115 207 R HA -0.040 4.290 4.340 -0.017 0.000 0.230 207 R C 1.780 178.076 176.300 -0.007 0.000 1.111 207 R CA 1.490 57.587 56.100 -0.003 0.000 0.976 207 R CB -0.517 29.780 30.300 -0.006 0.000 0.870 207 R HN 0.224 nan 8.270 nan 0.000 0.445 208 A N 0.085 122.901 122.820 -0.006 0.000 1.897 208 A HA 0.130 4.440 4.320 -0.017 0.000 0.215 208 A C 2.304 179.884 177.584 -0.007 0.000 1.181 208 A CA 1.301 53.334 52.037 -0.007 0.000 0.620 208 A CB -0.859 18.137 19.000 -0.006 0.000 0.821 208 A HN 0.432 nan 8.150 nan 0.000 0.443 209 A N -0.236 122.580 122.820 -0.007 0.000 2.015 209 A HA 0.279 4.589 4.320 -0.017 0.000 0.219 209 A C 2.333 179.911 177.584 -0.011 0.000 1.163 209 A CA 1.592 53.624 52.037 -0.008 0.000 0.646 209 A CB -0.723 18.272 19.000 -0.008 0.000 0.806 209 A HN 0.968 nan 8.150 nan 0.000 0.448 210 A N -0.389 122.425 122.820 -0.010 0.000 2.067 210 A HA 0.084 4.394 4.320 -0.017 0.000 0.219 210 A C 2.019 179.595 177.584 -0.014 0.000 1.158 210 A CA 1.335 53.365 52.037 -0.013 0.000 0.661 210 A CB -0.737 18.257 19.000 -0.010 0.000 0.801 210 A HN 0.365 nan 8.150 nan 0.000 0.452 211 V N 0.002 119.909 119.914 -0.012 0.000 2.546 211 V HA -0.340 3.769 4.120 -0.017 0.000 0.254 211 V C 2.958 179.046 176.094 -0.010 0.000 1.076 211 V CA 1.837 64.130 62.300 -0.011 0.000 1.087 211 V CB -1.293 30.524 31.823 -0.010 0.000 0.674 211 V HN 0.624 nan 8.190 nan 0.000 0.470 212 A N -0.291 122.522 122.820 -0.011 0.000 1.978 212 A HA -0.169 4.141 4.320 -0.017 0.000 0.220 212 A C 2.107 179.684 177.584 -0.012 0.000 1.170 212 A CA 1.775 53.806 52.037 -0.011 0.000 0.636 212 A CB -0.443 18.549 19.000 -0.012 0.000 0.810 212 A HN 0.450 nan 8.150 nan 0.000 0.448 213 L N 0.580 121.793 121.223 -0.017 0.000 1.970 213 L HA -0.195 4.135 4.340 -0.017 0.000 0.212 213 L C 3.071 179.935 176.870 -0.010 0.000 1.071 213 L CA 2.521 57.349 54.840 -0.019 0.000 0.751 213 L CB -0.785 41.259 42.059 -0.026 0.000 0.889 213 L HN 0.568 nan 8.230 nan 0.000 0.432 214 S N -1.015 114.682 115.700 -0.006 0.000 2.406 214 S HA -0.080 4.380 4.470 -0.017 0.000 0.228 214 S C 2.108 176.713 174.600 0.007 0.000 1.020 214 S CA 0.663 58.863 58.200 0.001 0.000 0.965 214 S CB -0.691 62.510 63.200 0.001 0.000 0.798 214 S HN 0.313 nan 8.310 nan 0.000 0.488 215 A N 2.110 124.933 122.820 0.004 0.000 1.930 215 A HA 0.343 4.653 4.320 -0.017 0.000 0.217 215 A C 2.521 180.113 177.584 0.013 0.000 1.175 215 A CA 1.590 53.632 52.037 0.007 0.000 0.627 215 A CB -1.418 17.582 19.000 0.000 0.000 0.815 215 A HN 0.826 nan 8.150 nan 0.000 0.443 216 A N -0.363 122.461 122.820 0.007 0.000 1.902 216 A HA -0.016 4.294 4.320 -0.017 0.000 0.217 216 A C 2.169 179.761 177.584 0.015 0.000 1.181 216 A CA 1.494 53.536 52.037 0.008 0.000 0.623 216 A CB -0.500 18.500 19.000 0.000 0.000 0.818 216 A HN 0.466 nan 8.150 nan 0.000 0.443 217 L N -1.573 119.657 121.223 0.012 0.000 2.131 217 L HA -0.087 4.243 4.340 -0.017 0.000 0.206 217 L C 2.847 179.733 176.870 0.025 0.000 1.087 217 L CA 1.610 56.455 54.840 0.009 0.000 0.767 217 L CB -0.571 41.488 42.059 -0.001 0.000 0.917 217 L HN 0.466 nan 8.230 nan 0.000 0.441 218 T N -0.467 114.116 114.554 0.049 0.000 2.821 218 T HA -0.129 4.211 4.350 -0.017 0.000 0.267 218 T C 1.869 176.678 174.700 0.181 0.000 1.046 218 T CA 1.316 63.484 62.100 0.114 0.000 1.139 218 T CB 0.050 68.983 68.868 0.108 0.000 0.871 218 T HN 0.396 nan 8.240 nan 0.000 0.454 219 A N 1.028 123.909 122.820 0.100 0.000 1.902 219 A HA 0.210 4.520 4.320 -0.017 0.000 0.217 219 A C 2.715 180.351 177.584 0.087 0.000 1.181 219 A CA 2.020 54.110 52.037 0.089 0.000 0.623 219 A CB -1.298 17.726 19.000 0.041 0.000 0.818 219 A HN 0.643 nan 8.150 nan 0.000 0.443 220 A N -0.184 122.665 122.820 0.048 0.000 1.902 220 A HA 0.170 4.480 4.320 -0.017 0.000 0.217 220 A C 2.489 180.072 177.584 -0.002 0.000 1.181 220 A CA 2.035 54.084 52.037 0.020 0.000 0.623 220 A CB -0.993 18.010 19.000 0.005 0.000 0.818 220 A HN 1.088 nan 8.150 nan 0.000 0.443 221 A N -1.126 121.679 122.820 -0.024 0.000 1.972 221 A HA -0.187 4.123 4.320 -0.017 0.000 0.219 221 A C 1.988 179.426 177.584 -0.244 0.000 1.169 221 A CA 1.546 53.499 52.037 -0.140 0.000 0.635 221 A CB -0.833 18.050 19.000 -0.195 0.000 0.810 221 A HN 0.715 nan 8.150 nan 0.000 0.446 222 H N -1.154 117.912 119.070 -0.007 0.000 2.482 222 H HA 0.186 4.732 4.556 -0.017 0.000 0.286 222 H C 2.378 177.703 175.328 -0.004 0.000 1.017 222 H CA 0.929 56.974 56.048 -0.005 0.000 1.322 222 H CB -0.105 29.654 29.762 -0.004 0.000 1.426 222 H HN 0.544 nan 8.280 nan 0.000 0.546 223 A N 1.291 124.162 122.820 0.086 0.000 2.121 223 A HA 0.056 4.366 4.320 -0.017 0.000 0.218 223 A C 2.543 180.138 177.584 0.018 0.000 1.154 223 A CA 0.981 53.046 52.037 0.046 0.000 0.679 223 A CB -0.422 18.598 19.000 0.034 0.000 0.795 223 A HN 0.385 nan 8.150 nan 0.000 0.458 224 A N 0.119 122.937 122.820 -0.003 0.000 2.067 224 A HA -0.063 4.247 4.320 -0.017 0.000 0.219 224 A C 2.310 179.886 177.584 -0.013 0.000 1.158 224 A CA 2.093 54.120 52.037 -0.017 0.000 0.661 224 A CB -1.342 17.633 19.000 -0.041 0.000 0.801 224 A HN 0.784 nan 8.150 nan 0.000 0.452 225 T N -2.231 112.319 114.554 -0.006 0.000 2.822 225 T HA -0.043 4.297 4.350 -0.017 0.000 0.270 225 T C 1.537 176.239 174.700 0.003 0.000 1.064 225 T CA 1.547 63.648 62.100 0.000 0.000 1.131 225 T CB -0.440 68.435 68.868 0.011 0.000 0.858 225 T HN 0.636 nan 8.240 nan 0.000 0.483 226 A N 0.871 123.695 122.820 0.006 0.000 2.251 226 A HA 0.641 4.951 4.320 -0.017 0.000 0.209 226 A C 1.274 178.859 177.584 0.002 0.000 1.187 226 A CA 0.309 52.350 52.037 0.005 0.000 0.823 226 A CB -0.810 18.195 19.000 0.009 0.000 0.846 226 A HN 1.466 nan 8.150 nan 0.000 0.486 227 G N -2.765 106.034 108.800 -0.002 0.000 2.555 227 G HA2 0.305 4.255 3.960 -0.017 0.000 0.686 227 G HA3 0.305 4.255 3.960 -0.017 0.000 0.686 227 G C 0.729 175.626 174.900 -0.004 0.000 1.275 227 G CA -0.228 44.870 45.100 -0.004 0.000 0.871 227 G HN 1.212 nan 8.290 nan 0.000 0.603 228 A N -0.558 122.259 122.820 -0.005 0.000 1.908 228 A HA -0.058 4.252 4.320 -0.017 0.000 0.218 228 A C 2.310 179.893 177.584 -0.002 0.000 1.181 228 A CA 2.845 54.878 52.037 -0.006 0.000 0.627 228 A CB -0.479 18.517 19.000 -0.006 0.000 0.818 228 A HN 1.318 nan 8.150 nan 0.000 0.445 229 Q N -0.357 119.443 119.800 0.000 0.000 2.119 229 Q HA 0.024 4.354 4.340 -0.017 0.000 0.201 229 Q C 2.045 178.048 176.000 0.004 0.000 0.972 229 Q CA 1.949 57.754 55.803 0.002 0.000 0.847 229 Q CB -0.577 28.163 28.738 0.003 0.000 0.903 229 Q HN 0.567 nan 8.270 nan 0.000 0.433 230 A N 0.148 122.971 122.820 0.004 0.000 1.898 230 A HA -0.021 4.289 4.320 -0.017 0.000 0.216 230 A C 2.269 179.858 177.584 0.007 0.000 1.181 230 A CA 1.717 53.758 52.037 0.006 0.000 0.620 230 A CB -1.132 17.872 19.000 0.007 0.000 0.819 230 A HN 0.488 nan 8.150 nan 0.000 0.442 231 A N -0.154 122.668 122.820 0.004 0.000 1.883 231 A HA -0.091 4.219 4.320 -0.017 0.000 0.217 231 A C 2.195 179.783 177.584 0.006 0.000 1.186 231 A CA 1.609 53.648 52.037 0.003 0.000 0.624 231 A CB -0.677 18.319 19.000 -0.006 0.000 0.822 231 A HN 0.467 nan 8.150 nan 0.000 0.444 232 L N -0.574 120.653 121.223 0.005 0.000 2.046 232 L HA -0.191 4.139 4.340 -0.017 0.000 0.208 232 L C 2.100 178.977 176.870 0.010 0.000 1.077 232 L CA 1.474 56.319 54.840 0.009 0.000 0.747 232 L CB -0.614 41.451 42.059 0.010 0.000 0.896 232 L HN 0.316 nan 8.230 nan 0.000 0.432 233 D N 0.045 120.450 120.400 0.009 0.000 2.144 233 D HA -0.142 4.488 4.640 -0.017 0.000 0.199 233 D C 2.218 178.523 176.300 0.009 0.000 0.984 233 D CA 1.385 55.390 54.000 0.008 0.000 0.834 233 D CB -0.068 40.737 40.800 0.007 0.000 0.955 233 D HN 0.313 nan 8.370 nan 0.000 0.465 234 A N 1.064 123.891 122.820 0.011 0.000 1.877 234 A HA -0.052 4.258 4.320 -0.017 0.000 0.216 234 A C 2.317 179.908 177.584 0.012 0.000 1.186 234 A CA 2.239 54.283 52.037 0.013 0.000 0.620 234 A CB -0.746 18.265 19.000 0.019 0.000 0.822 234 A HN 0.237 nan 8.150 nan 0.000 0.443 235 A N -0.319 122.508 122.820 0.011 0.000 1.898 235 A HA -0.129 4.181 4.320 -0.017 0.000 0.216 235 A C 2.176 179.764 177.584 0.006 0.000 1.181 235 A CA 2.087 54.130 52.037 0.010 0.000 0.620 235 A CB -0.442 18.564 19.000 0.010 0.000 0.819 235 A HN 0.455 nan 8.150 nan 0.000 0.442 236 R N 0.342 120.846 120.500 0.008 0.000 2.105 236 R HA -0.050 4.280 4.340 -0.017 0.000 0.239 236 R C 2.083 178.385 176.300 0.003 0.000 1.135 236 R CA 1.984 58.088 56.100 0.006 0.000 0.967 236 R CB -0.884 29.421 30.300 0.009 0.000 0.861 236 R HN 0.394 nan 8.270 nan 0.000 0.442 237 A N -0.370 122.452 122.820 0.004 0.000 1.898 237 A HA -0.067 4.243 4.320 -0.017 0.000 0.216 237 A C 2.314 179.899 177.584 0.001 0.000 1.181 237 A CA 1.657 53.696 52.037 0.003 0.000 0.620 237 A CB -0.637 18.365 19.000 0.004 0.000 0.819 237 A HN 0.179 nan 8.150 nan 0.000 0.442 238 V N 0.284 120.199 119.914 0.002 0.000 2.295 238 V HA -0.275 3.835 4.120 -0.017 0.000 0.246 238 V C 2.568 178.660 176.094 -0.004 0.000 1.049 238 V CA 1.997 64.297 62.300 -0.000 0.000 1.024 238 V CB -0.935 30.889 31.823 0.001 0.000 0.648 238 V HN 0.578 nan 8.190 nan 0.000 0.447 239 L N -0.020 121.200 121.223 -0.005 0.000 2.043 239 L HA -0.246 4.083 4.340 -0.017 0.000 0.212 239 L C 2.256 179.121 176.870 -0.008 0.000 1.075 239 L CA 1.731 56.565 54.840 -0.010 0.000 0.752 239 L CB -0.855 41.196 42.059 -0.013 0.000 0.891 239 L HN 0.326 nan 8.230 nan 0.000 0.432 240 D N -0.036 120.361 120.400 -0.005 0.000 2.350 240 D HA -0.086 4.544 4.640 -0.017 0.000 0.216 240 D C 1.978 178.276 176.300 -0.004 0.000 0.968 240 D CA 1.183 55.180 54.000 -0.004 0.000 0.894 240 D CB 0.118 40.917 40.800 -0.002 0.000 0.909 240 D HN 0.358 nan 8.370 nan 0.000 0.520 241 A N -0.059 122.758 122.820 -0.005 0.000 2.218 241 A HA 0.428 4.738 4.320 -0.017 0.000 0.209 241 A C 1.129 178.710 177.584 -0.006 0.000 1.168 241 A CA 0.282 52.316 52.037 -0.005 0.000 0.804 241 A CB 0.183 19.181 19.000 -0.004 0.000 0.834 241 A HN 0.142 nan 8.150 nan 0.000 0.482 242 A N 1.570 124.385 122.820 -0.007 0.000 2.292 242 A HA 0.639 4.949 4.320 -0.017 0.000 0.319 242 A C -2.489 175.090 177.584 -0.009 0.000 1.206 242 A CA -1.615 50.417 52.037 -0.008 0.000 0.835 242 A CB 0.332 19.325 19.000 -0.011 0.000 1.164 242 A HN 0.236 nan 8.150 nan 0.000 0.505 243 P HA 0.382 nan 4.420 nan 0.000 0.282 243 P C 0.637 177.932 177.300 -0.009 0.000 1.249 243 P CA 0.836 63.931 63.100 -0.008 0.000 0.806 243 P CB 1.148 32.845 31.700 -0.006 0.000 0.984 244 G N 1.033 109.827 108.800 -0.009 0.000 2.249 244 G HA2 -0.169 3.781 3.960 -0.017 0.000 0.273 244 G HA3 -0.169 3.781 3.960 -0.017 0.000 0.273 244 G C -0.191 174.700 174.900 -0.014 0.000 1.036 244 G CA -0.006 45.088 45.100 -0.011 0.000 0.824 244 G HN 0.517 nan 8.290 nan 0.000 0.504 245 V N 0.399 120.303 119.914 -0.017 0.000 2.304 245 V HA 0.702 4.812 4.120 -0.017 0.000 0.278 245 V C 0.610 176.688 176.094 -0.027 0.000 1.018 245 V CA -0.364 61.922 62.300 -0.023 0.000 0.814 245 V CB 1.324 33.133 31.823 -0.023 0.000 1.021 245 V HN 1.046 nan 8.190 nan 0.000 0.440 246 A N 5.370 128.172 122.820 -0.031 0.000 2.316 246 A HA 0.633 4.943 4.320 -0.017 0.000 0.311 246 A C -0.105 177.452 177.584 -0.046 0.000 1.339 246 A CA -0.325 51.693 52.037 -0.031 0.000 0.960 246 A CB 0.365 19.349 19.000 -0.026 0.000 1.152 246 A HN 0.609 nan 8.150 nan 0.000 0.547 247 V N 3.787 123.675 119.914 -0.043 0.000 2.470 247 V HA 0.050 4.160 4.120 -0.017 0.000 0.276 247 V C 0.553 176.611 176.094 -0.060 0.000 1.040 247 V CA 0.216 62.477 62.300 -0.064 0.000 1.008 247 V CB 0.794 32.591 31.823 -0.043 0.000 0.990 247 V HN 0.922 nan 8.190 nan 0.000 0.477 248 D N 2.820 123.149 120.400 -0.118 0.000 2.201 248 D HA 0.102 4.732 4.640 -0.017 0.000 0.209 248 D C 0.004 176.329 176.300 0.041 0.000 0.961 248 D CA 1.435 55.400 54.000 -0.058 0.000 0.861 248 D CB 0.254 41.006 40.800 -0.081 0.000 0.997 248 D HN 0.724 nan 8.370 nan 0.000 0.486 249 Y N -1.674 118.632 120.300 0.011 0.000 2.624 249 Y HA 0.602 5.142 4.550 -0.017 0.000 0.334 249 Y C -1.828 174.078 175.900 0.010 0.000 1.155 249 Y CA -1.747 56.360 58.100 0.012 0.000 1.046 249 Y CB 1.040 39.511 38.460 0.019 0.000 1.316 249 Y HN -0.230 nan 8.280 nan 0.000 0.457 250 L N 2.621 124.003 121.223 0.266 0.000 2.491 250 L HA 0.673 5.003 4.340 -0.017 0.000 0.267 250 L C -1.759 175.209 176.870 0.163 0.000 0.971 250 L CA -0.365 54.582 54.840 0.178 0.000 0.857 250 L CB 1.649 43.750 42.059 0.070 0.000 1.226 250 L HN 0.767 nan 8.230 nan 0.000 0.408 251 E N 4.651 124.951 120.200 0.167 0.000 2.263 251 E HA 0.410 4.750 4.350 -0.017 0.000 0.268 251 E C -1.671 174.952 176.600 0.039 0.000 0.884 251 E CA -0.668 55.778 56.400 0.078 0.000 0.766 251 E CB 2.903 32.614 29.700 0.018 0.000 1.196 251 E HN 0.546 nan 8.360 nan 0.000 0.416 252 L N 3.453 124.684 121.223 0.013 0.000 2.287 252 L HA 0.492 4.822 4.340 -0.017 0.000 0.287 252 L C -0.693 176.170 176.870 -0.012 0.000 1.022 252 L CA -0.118 54.720 54.840 -0.004 0.000 0.814 252 L CB 0.542 42.598 42.059 -0.005 0.000 1.217 252 L HN 0.335 nan 8.230 nan 0.000 0.420 253 R N 1.985 122.474 120.500 -0.018 0.000 2.905 253 R HA 0.441 4.771 4.340 -0.017 0.000 0.260 253 R C -1.018 175.276 176.300 -0.010 0.000 1.086 253 R CA -0.780 55.312 56.100 -0.013 0.000 0.978 253 R CB 1.258 31.553 30.300 -0.008 0.000 1.215 253 R HN 0.823 nan 8.270 nan 0.000 0.480 254 D N -0.472 119.927 120.400 -0.001 0.000 2.414 254 D HA 0.031 4.661 4.640 -0.017 0.000 0.259 254 D C 1.537 177.857 176.300 0.033 0.000 1.269 254 D CA -0.428 53.576 54.000 0.006 0.000 1.028 254 D CB 0.350 41.151 40.800 0.002 0.000 1.093 254 D HN 0.576 nan 8.370 nan 0.000 0.545 255 I N -3.603 116.995 120.570 0.046 0.000 2.614 255 I HA 0.103 4.263 4.170 -0.017 0.000 0.258 255 I C 1.468 177.680 176.117 0.158 0.000 1.189 255 I CA 1.193 62.561 61.300 0.114 0.000 1.462 255 I CB -0.561 37.498 38.000 0.098 0.000 1.092 255 I HN 0.378 nan 8.210 nan 0.000 0.442 256 G N 0.936 109.774 108.800 0.063 0.000 3.141 256 G HA2 0.343 4.293 3.960 -0.017 0.000 0.218 256 G HA3 0.343 4.293 3.960 -0.017 0.000 0.218 256 G C 1.003 175.905 174.900 0.004 0.000 1.170 256 G CA -0.117 44.989 45.100 0.011 0.000 0.769 256 G HN 0.523 nan 8.290 nan 0.000 0.546 257 L N -1.879 119.373 121.223 0.048 0.000 4.759 257 L HA -0.173 4.157 4.340 -0.017 0.000 0.419 257 L C 1.626 178.486 176.870 -0.017 0.000 1.093 257 L CA 0.011 54.865 54.840 0.022 0.000 1.037 257 L CB -1.975 40.093 42.059 0.015 0.000 2.095 257 L HN 0.338 nan 8.230 nan 0.000 0.739 258 G N 0.202 108.992 108.800 -0.017 0.000 2.553 258 G HA2 0.471 4.421 3.960 -0.017 0.000 0.278 258 G HA3 0.471 4.421 3.960 -0.017 0.000 0.278 258 G C -2.331 172.558 174.900 -0.018 0.000 1.349 258 G CA -0.630 44.456 45.100 -0.023 0.000 1.037 258 G HN 0.014 nan 8.290 nan 0.000 0.508 259 P HA 0.083 nan 4.420 nan 0.000 0.268 259 P C 0.208 177.500 177.300 -0.012 0.000 1.204 259 P CA -0.130 62.960 63.100 -0.016 0.000 0.768 259 P CB 0.609 32.300 31.700 -0.015 0.000 0.842 260 M N 3.587 123.180 119.600 -0.011 0.000 2.327 260 M HA 0.220 4.690 4.480 -0.017 0.000 0.353 260 M C -2.379 173.916 176.300 -0.009 0.000 1.539 260 M CA -1.871 53.423 55.300 -0.010 0.000 1.039 260 M CB -1.412 31.181 32.600 -0.011 0.000 1.967 260 M HN 0.135 nan 8.290 nan 0.000 0.459 261 P HA 0.347 nan 4.420 nan 0.000 0.274 261 P C 1.033 178.329 177.300 -0.008 0.000 1.256 261 P CA -0.682 62.413 63.100 -0.008 0.000 0.795 261 P CB 0.740 32.436 31.700 -0.007 0.000 1.038 262 L N -0.916 120.303 121.223 -0.007 0.000 2.013 262 L HA -0.159 4.171 4.340 -0.017 0.000 0.212 262 L C 1.258 178.124 176.870 -0.007 0.000 1.073 262 L CA 1.617 56.453 54.840 -0.006 0.000 0.753 262 L CB -0.804 41.252 42.059 -0.005 0.000 0.890 262 L HN 0.563 nan 8.230 nan 0.000 0.432 263 N N -1.306 117.389 118.700 -0.007 0.000 3.229 263 N HA 0.531 5.261 4.740 -0.017 0.000 0.315 263 N C 0.131 175.635 175.510 -0.009 0.000 1.520 263 N CA 0.131 53.176 53.050 -0.008 0.000 0.769 263 N CB 1.953 40.436 38.487 -0.007 0.000 1.766 263 N HN 0.081 nan 8.380 nan 0.000 0.618 264 G N 0.132 108.925 108.800 -0.011 0.000 2.568 264 G HA2 -0.202 3.748 3.960 -0.017 0.000 0.222 264 G HA3 -0.202 3.748 3.960 -0.017 0.000 0.222 264 G C -1.031 173.860 174.900 -0.014 0.000 1.321 264 G CA -0.278 44.815 45.100 -0.011 0.000 0.893 264 G HN 0.683 nan 8.290 nan 0.000 0.569 265 S N 0.311 116.004 115.700 -0.012 0.000 2.565 265 S HA 0.712 5.172 4.470 -0.017 0.000 0.274 265 S C 0.750 175.341 174.600 -0.016 0.000 1.309 265 S CA 0.530 58.721 58.200 -0.015 0.000 1.043 265 S CB 1.248 64.444 63.200 -0.007 0.000 0.939 265 S HN 1.825 nan 8.310 nan 0.000 0.504 266 G N 1.081 109.863 108.800 -0.029 0.000 2.827 266 G HA2 0.715 4.665 3.960 -0.017 0.000 0.296 266 G HA3 0.715 4.665 3.960 -0.017 0.000 0.296 266 G C -1.623 173.233 174.900 -0.074 0.000 1.362 266 G CA -0.778 44.300 45.100 -0.036 0.000 0.809 266 G HN 0.524 nan 8.290 nan 0.000 0.522 267 R N -1.234 119.209 120.500 -0.096 0.000 2.673 267 R HA 0.687 5.017 4.340 -0.017 0.000 0.281 267 R C -1.819 174.406 176.300 -0.125 0.000 0.991 267 R CA -0.656 55.331 56.100 -0.189 0.000 0.896 267 R CB 1.830 31.901 30.300 -0.380 0.000 1.201 267 R HN 0.553 nan 8.270 nan 0.000 0.457 268 L N 4.646 125.800 121.223 -0.116 0.000 2.313 268 L HA 0.652 4.982 4.340 -0.017 0.000 0.283 268 L C -1.802 175.053 176.870 -0.025 0.000 1.013 268 L CA -0.425 54.386 54.840 -0.048 0.000 0.816 268 L CB 1.474 43.513 42.059 -0.033 0.000 1.236 268 L HN 0.605 nan 8.230 nan 0.000 0.419 269 L N 5.713 126.967 121.223 0.052 0.000 2.362 269 L HA 0.813 5.143 4.340 -0.017 0.000 0.271 269 L C -0.653 176.353 176.870 0.225 0.000 1.002 269 L CA -0.663 54.264 54.840 0.145 0.000 0.818 269 L CB 1.989 44.181 42.059 0.221 0.000 1.298 269 L HN 0.420 nan 8.230 nan 0.000 0.420 270 V N 1.451 121.436 119.914 0.118 0.000 2.925 270 V HA 0.979 5.089 4.120 -0.017 0.000 0.311 270 V C -1.261 174.627 176.094 -0.343 0.000 1.104 270 V CA -0.207 62.042 62.300 -0.087 0.000 0.954 270 V CB 2.035 33.821 31.823 -0.061 0.000 1.022 270 V HN 0.927 nan 8.190 nan 0.000 0.427 271 A N 4.443 126.826 122.820 -0.728 0.000 2.449 271 A HA 1.067 5.377 4.320 -0.017 0.000 0.302 271 A C -0.606 176.756 177.584 -0.370 0.000 1.048 271 A CA -0.020 51.674 52.037 -0.570 0.000 0.708 271 A CB 1.927 20.423 19.000 -0.839 0.000 1.274 271 A HN 2.242 nan 8.150 nan 0.000 0.410 272 A N 1.444 124.140 122.820 -0.207 0.000 2.606 272 A HA 0.841 5.151 4.320 -0.017 0.000 0.293 272 A C -0.849 176.681 177.584 -0.090 0.000 1.082 272 A CA -0.700 51.257 52.037 -0.133 0.000 0.685 272 A CB 1.291 20.233 19.000 -0.098 0.000 1.284 272 A HN 0.786 nan 8.150 nan 0.000 0.408 273 R N 0.101 120.561 120.500 -0.066 0.000 2.445 273 R HA 0.603 4.933 4.340 -0.017 0.000 0.308 273 R C -1.716 174.563 176.300 -0.035 0.000 0.961 273 R CA -0.610 55.462 56.100 -0.047 0.000 0.862 273 R CB 1.416 31.690 30.300 -0.043 0.000 1.144 273 R HN 0.450 nan 8.270 nan 0.000 0.447 274 L N 3.115 124.323 121.223 -0.025 0.000 2.324 274 L HA 0.364 4.694 4.340 -0.017 0.000 0.274 274 L C 0.906 177.769 176.870 -0.011 0.000 1.012 274 L CA 0.339 55.169 54.840 -0.016 0.000 0.859 274 L CB 1.449 43.503 42.059 -0.008 0.000 1.224 274 L HN 0.975 nan 8.230 nan 0.000 0.429 275 G N 2.445 111.237 108.800 -0.014 0.000 2.565 275 G HA2 -0.401 3.549 3.960 -0.017 0.000 0.295 275 G HA3 -0.401 3.549 3.960 -0.017 0.000 0.295 275 G C 0.785 175.670 174.900 -0.024 0.000 1.165 275 G CA 0.598 45.690 45.100 -0.015 0.000 0.977 275 G HN 0.677 nan 8.290 nan 0.000 0.546 276 T N -1.775 112.760 114.554 -0.030 0.000 3.086 276 T HA 0.478 4.818 4.350 -0.017 0.000 0.250 276 T C 0.768 175.434 174.700 -0.057 0.000 1.074 276 T CA 1.400 63.470 62.100 -0.049 0.000 0.988 276 T CB 0.207 69.034 68.868 -0.068 0.000 0.988 276 T HN 0.773 nan 8.240 nan 0.000 0.530 277 T N 2.531 117.065 114.554 -0.034 0.000 2.767 277 T HA 0.489 4.829 4.350 -0.017 0.000 0.284 277 T C -0.343 174.344 174.700 -0.022 0.000 0.973 277 T CA -0.658 61.430 62.100 -0.020 0.000 0.996 277 T CB 1.749 70.636 68.868 0.031 0.000 0.927 277 T HN 0.209 nan 8.240 nan 0.000 0.456 278 R N 3.215 123.697 120.500 -0.030 0.000 2.254 278 R HA 0.560 4.890 4.340 -0.017 0.000 0.318 278 R C -0.861 175.423 176.300 -0.027 0.000 1.031 278 R CA -0.376 55.700 56.100 -0.040 0.000 0.905 278 R CB 0.305 30.573 30.300 -0.053 0.000 1.050 278 R HN 0.567 nan 8.270 nan 0.000 0.456 279 L N 5.313 126.513 121.223 -0.039 0.000 2.342 279 L HA 0.596 4.926 4.340 -0.017 0.000 0.271 279 L C -0.641 176.199 176.870 -0.051 0.000 1.008 279 L CA -0.990 53.832 54.840 -0.029 0.000 0.818 279 L CB 1.660 43.705 42.059 -0.024 0.000 1.296 279 L HN 0.458 nan 8.230 nan 0.000 0.427 280 L N 1.129 122.338 121.223 -0.022 0.000 2.371 280 L HA 0.687 5.017 4.340 -0.017 0.000 0.262 280 L C -1.426 175.449 176.870 0.008 0.000 1.006 280 L CA -0.607 54.223 54.840 -0.017 0.000 0.818 280 L CB 2.428 44.513 42.059 0.044 0.000 1.354 280 L HN 0.530 nan 8.230 nan 0.000 0.415 281 D N 0.500 120.909 120.400 0.015 0.000 2.622 281 D HA 0.455 5.085 4.640 -0.017 0.000 0.255 281 D C -1.814 174.507 176.300 0.034 0.000 1.246 281 D CA -0.278 53.737 54.000 0.024 0.000 0.795 281 D CB 2.739 43.541 40.800 0.002 0.000 1.369 281 D HN 0.711 nan 8.370 nan 0.000 0.425 282 N N 0.348 119.058 118.700 0.016 0.000 2.710 282 N HA 0.675 5.405 4.740 -0.017 0.000 0.257 282 N C -1.733 173.734 175.510 -0.071 0.000 1.327 282 N CA -0.770 52.261 53.050 -0.032 0.000 0.861 282 N CB 1.835 40.291 38.487 -0.052 0.000 1.532 282 N HN 0.411 nan 8.380 nan 0.000 0.499 283 I N -0.287 120.212 120.570 -0.119 0.000 2.918 283 I HA 0.733 4.893 4.170 -0.017 0.000 0.301 283 I C -0.962 175.064 176.117 -0.151 0.000 1.312 283 I CA -1.104 60.132 61.300 -0.107 0.000 1.007 283 I CB 2.091 40.056 38.000 -0.057 0.000 1.281 283 I HN 0.959 nan 8.210 nan 0.000 0.440 284 A N 7.026 129.772 122.820 -0.124 0.000 2.477 284 A HA 0.541 4.851 4.320 -0.017 0.000 0.246 284 A C -0.668 176.858 177.584 -0.097 0.000 1.078 284 A CA 0.177 52.148 52.037 -0.111 0.000 0.770 284 A CB -0.007 18.952 19.000 -0.068 0.000 1.011 284 A HN 0.477 nan 8.150 nan 0.000 0.494 285 I N 2.052 122.569 120.570 -0.088 0.000 2.545 285 I HA 0.346 4.506 4.170 -0.017 0.000 0.292 285 I C -0.615 175.464 176.117 -0.064 0.000 1.040 285 I CA -0.479 60.773 61.300 -0.080 0.000 1.068 285 I CB 1.984 39.944 38.000 -0.067 0.000 1.251 285 I HN 0.622 nan 8.210 nan 0.000 0.424 286 E N 5.864 126.025 120.200 -0.065 0.000 2.145 286 E HA 0.392 4.732 4.350 -0.017 0.000 0.270 286 E C -0.553 176.024 176.600 -0.039 0.000 0.906 286 E CA -0.815 55.557 56.400 -0.047 0.000 0.761 286 E CB 2.585 32.257 29.700 -0.046 0.000 1.116 286 E HN 0.264 nan 8.360 nan 0.000 0.408 287 I N 2.552 123.105 120.570 -0.028 0.000 2.308 287 I HA 0.253 4.413 4.170 -0.017 0.000 0.293 287 I C 1.170 177.277 176.117 -0.016 0.000 1.078 287 I CA 0.669 61.956 61.300 -0.022 0.000 1.292 287 I CB -0.417 37.572 38.000 -0.017 0.000 1.423 287 I HN 0.676 nan 8.210 nan 0.000 0.493 288 G N 0.000 108.791 108.800 -0.015 0.000 5.446 288 G HA2 0.000 3.950 3.960 -0.017 0.000 0.244 288 G HA3 0.000 3.950 3.960 -0.017 0.000 0.244 288 G CA 0.000 45.094 45.100 -0.010 0.000 0.502 288 G HN 0.000 nan 8.290 nan 0.000 0.925