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 2ofp_1_B DATA FIRST_RESID 0 DATA SEQUENCE SMKITVLGCG ALGQLWLTAL CKQGHEVQGW LRVPQPYCSV NLVETDGSIF DATA SEQUENCE NESLTANDPD FLATSDLLLV TLKAWQVSDA VKSLASTLPV TTPILLIHNG DATA SEQUENCE MGTIEELQNI QQPLLMGTTT HAARRDGNVI IHVANGITHI GPARQQDGDY DATA SEQUENCE SYLADILQTV LPDVAWHNNI RAELWRKLAV NCVINPLTAI WNCPNGELRH DATA SEQUENCE HPQEIMQICE EVAAVIEREG HHTSAEDLRD YVMQVIDATA ENISSMLQDI DATA SEQUENCE RALRHTEIDY INGFLLRRAR AHGIAVPENT RLFEMVKRKE SEYE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.710 174.600 0.184 0.000 1.055 0 S CA 0.000 58.206 58.200 0.010 0.000 1.107 0 S CB 0.000 63.184 63.200 -0.026 0.000 0.593 1 M N 3.384 123.258 119.600 0.457 0.000 2.359 1 M HA 0.469 4.947 4.480 -0.004 0.000 0.322 1 M C -0.075 176.348 176.300 0.206 0.000 1.166 1 M CA -0.480 54.983 55.300 0.272 0.000 1.067 1 M CB 1.331 34.041 32.600 0.184 0.000 1.523 1 M HN 0.603 nan 8.290 nan 0.000 0.467 2 K N 2.619 123.088 120.400 0.115 0.000 2.339 2 K HA 0.631 4.949 4.320 -0.004 0.000 0.264 2 K C -1.782 174.914 176.600 0.159 0.000 0.986 2 K CA -0.277 56.063 56.287 0.089 0.000 0.866 2 K CB 0.744 33.190 32.500 -0.090 0.000 1.103 2 K HN 0.561 nan 8.250 nan 0.000 0.441 3 I N 2.797 123.537 120.570 0.284 0.000 2.533 3 I HA 0.209 4.377 4.170 -0.004 0.000 0.290 3 I C -0.487 175.797 176.117 0.278 0.000 1.056 3 I CA -0.834 60.592 61.300 0.211 0.000 1.057 3 I CB 2.431 40.485 38.000 0.090 0.000 1.240 3 I HN 0.460 nan 8.210 nan 0.000 0.423 4 T N 5.308 119.978 114.554 0.194 0.000 2.744 4 T HA 0.378 4.726 4.350 -0.004 0.000 0.291 4 T C -0.135 174.592 174.700 0.044 0.000 0.957 4 T CA -0.398 61.779 62.100 0.128 0.000 1.002 4 T CB 1.264 70.226 68.868 0.156 0.000 0.919 4 T HN 0.195 nan 8.240 nan 0.000 0.468 5 V N 5.394 125.330 119.914 0.036 0.000 2.348 5 V HA 0.304 4.421 4.120 -0.004 0.000 0.270 5 V C -0.050 176.072 176.094 0.046 0.000 1.037 5 V CA -0.809 61.496 62.300 0.009 0.000 0.872 5 V CB 0.895 32.727 31.823 0.016 0.000 1.002 5 V HN 0.647 nan 8.190 nan 0.000 0.464 6 L N 5.606 126.833 121.223 0.007 0.000 2.261 6 L HA 0.815 5.153 4.340 -0.004 0.000 0.289 6 L C 0.523 177.394 176.870 0.001 0.000 1.059 6 L CA 0.741 55.601 54.840 0.034 0.000 0.816 6 L CB 0.471 42.491 42.059 -0.064 0.000 1.191 6 L HN 0.909 nan 8.230 nan 0.000 0.431 7 G N 3.635 112.456 108.800 0.035 0.000 3.055 7 G HA2 -0.161 3.797 3.960 -0.004 0.000 0.654 7 G HA3 -0.161 3.797 3.960 -0.004 0.000 0.654 7 G C -0.184 174.718 174.900 0.004 0.000 1.134 7 G CA -0.366 44.731 45.100 -0.005 0.000 1.049 7 G HN 0.828 nan 8.290 nan 0.000 0.458 8 C N 3.171 122.476 119.300 0.009 0.000 2.534 8 C HA 0.656 5.114 4.460 -0.004 0.000 0.435 8 C C 1.831 176.825 174.990 0.008 0.000 1.329 8 C CA -0.001 59.024 59.018 0.011 0.000 1.675 8 C CB -1.090 26.654 27.740 0.007 0.000 2.384 8 C HN 1.078 nan 8.230 nan 0.000 0.605 9 G N 0.776 109.579 108.800 0.006 0.000 2.829 9 G HA2 0.477 4.435 3.960 -0.004 0.000 0.173 9 G HA3 0.477 4.435 3.960 -0.004 0.000 0.173 9 G C 1.253 176.162 174.900 0.016 0.000 1.476 9 G CA 0.520 45.625 45.100 0.008 0.000 1.072 9 G HN 0.431 nan 8.290 nan 0.000 0.577 10 A N -0.976 121.856 122.820 0.019 0.000 1.845 10 A HA 0.026 4.344 4.320 -0.004 0.000 0.215 10 A C 2.419 180.012 177.584 0.016 0.000 1.195 10 A CA 1.719 53.768 52.037 0.020 0.000 0.616 10 A CB -0.756 18.262 19.000 0.030 0.000 0.832 10 A HN 0.364 nan 8.150 nan 0.000 0.443 11 L N -0.160 121.088 121.223 0.042 0.000 2.093 11 L HA 0.010 4.348 4.340 -0.004 0.000 0.208 11 L C 2.658 179.615 176.870 0.145 0.000 1.085 11 L CA 1.818 56.712 54.840 0.089 0.000 0.755 11 L CB -1.056 41.078 42.059 0.125 0.000 0.904 11 L HN 0.405 nan 8.230 nan 0.000 0.435 12 G N -1.751 107.102 108.800 0.089 0.000 2.418 12 G HA2 -0.259 3.699 3.960 -0.004 0.000 0.217 12 G HA3 -0.259 3.699 3.960 -0.004 0.000 0.217 12 G C 1.508 176.452 174.900 0.073 0.000 1.158 12 G CA 0.484 45.635 45.100 0.086 0.000 0.771 12 G HN 0.430 nan 8.290 nan 0.000 0.545 13 Q N -0.707 119.112 119.800 0.030 0.000 2.123 13 Q HA 0.018 4.356 4.340 -0.004 0.000 0.199 13 Q C 2.466 178.430 176.000 -0.060 0.000 0.966 13 Q CA 0.756 56.562 55.803 0.006 0.000 0.845 13 Q CB -0.223 28.523 28.738 0.012 0.000 0.907 13 Q HN 0.413 nan 8.270 nan 0.000 0.439 14 L N -0.207 120.946 121.223 -0.116 0.000 1.990 14 L HA -0.189 4.149 4.340 -0.004 0.000 0.213 14 L C 1.679 178.338 176.870 -0.350 0.000 1.072 14 L CA 1.970 56.626 54.840 -0.307 0.000 0.755 14 L CB -0.640 41.159 42.059 -0.434 0.000 0.889 14 L HN 0.262 nan 8.230 nan 0.000 0.432 15 W N -0.577 120.594 121.300 -0.214 0.000 2.381 15 W HA -0.127 4.531 4.660 -0.003 0.000 0.301 15 W C 2.495 178.924 176.519 -0.150 0.000 1.205 15 W CA 1.234 58.468 57.345 -0.186 0.000 1.285 15 W CB -0.342 29.028 29.460 -0.149 0.000 1.133 15 W HN 0.110 nan 8.180 nan 0.000 0.521 16 L N -0.564 120.716 121.223 0.096 0.000 2.012 16 L HA -0.272 4.066 4.340 -0.004 0.000 0.210 16 L C 2.413 179.245 176.870 -0.064 0.000 1.073 16 L CA 1.718 56.583 54.840 0.041 0.000 0.748 16 L CB -1.314 40.770 42.059 0.043 0.000 0.891 16 L HN -0.054 nan 8.230 nan 0.000 0.431 17 T N -0.276 114.151 114.554 -0.212 0.000 2.652 17 T HA -0.223 4.125 4.350 -0.004 0.000 0.267 17 T C 1.967 176.364 174.700 -0.505 0.000 1.039 17 T CA 1.506 63.248 62.100 -0.597 0.000 1.153 17 T CB -0.322 68.148 68.868 -0.663 0.000 0.863 17 T HN 0.467 nan 8.240 nan 0.000 0.428 18 A N 0.995 123.603 122.820 -0.353 0.000 1.902 18 A HA 0.004 4.322 4.320 -0.004 0.000 0.217 18 A C 2.326 179.853 177.584 -0.095 0.000 1.181 18 A CA 1.273 53.149 52.037 -0.269 0.000 0.623 18 A CB -0.883 17.890 19.000 -0.378 0.000 0.818 18 A HN 0.479 nan 8.150 nan 0.000 0.443 19 L N -1.203 120.019 121.223 -0.001 0.000 2.083 19 L HA -0.210 4.128 4.340 -0.004 0.000 0.209 19 L C 2.767 179.742 176.870 0.175 0.000 1.083 19 L CA 1.270 56.194 54.840 0.139 0.000 0.752 19 L CB -0.516 41.625 42.059 0.138 0.000 0.899 19 L HN 0.649 nan 8.230 nan 0.000 0.433 20 C N 0.260 119.598 119.300 0.064 0.000 2.457 20 C HA -0.093 4.365 4.460 -0.004 0.000 0.278 20 C C 2.756 177.789 174.990 0.073 0.000 1.309 20 C CA 0.561 59.637 59.018 0.096 0.000 1.735 20 C CB -0.536 27.285 27.740 0.136 0.000 1.992 20 C HN 0.388 nan 8.230 nan 0.000 0.493 21 K N -0.231 120.159 120.400 -0.017 0.000 2.283 21 K HA -0.076 4.242 4.320 -0.004 0.000 0.202 21 K C 1.665 178.278 176.600 0.022 0.000 1.048 21 K CA 0.891 57.177 56.287 -0.001 0.000 0.948 21 K CB -0.096 32.354 32.500 -0.083 0.000 0.742 21 K HN 0.521 nan 8.250 nan 0.000 0.458 22 Q N -0.544 119.288 119.800 0.053 0.000 2.246 22 Q HA 0.087 4.425 4.340 -0.004 0.000 0.202 22 Q C 0.826 176.753 176.000 -0.121 0.000 0.883 22 Q CA 0.430 56.254 55.803 0.034 0.000 0.952 22 Q CB 1.239 30.081 28.738 0.174 0.000 1.078 22 Q HN 0.521 nan 8.270 nan 0.000 0.493 23 G N 0.858 109.620 108.800 -0.064 0.000 2.179 23 G HA2 -0.225 3.733 3.960 -0.004 0.000 0.260 23 G HA3 -0.225 3.733 3.960 -0.004 0.000 0.260 23 G C 0.189 175.003 174.900 -0.143 0.000 0.977 23 G CA -0.023 45.013 45.100 -0.106 0.000 0.641 23 G HN 0.433 nan 8.290 nan 0.000 0.533 24 H N 0.559 119.670 119.070 0.068 0.000 2.679 24 H HA 0.361 4.914 4.556 -0.004 0.000 0.369 24 H C 0.378 175.772 175.328 0.111 0.000 1.178 24 H CA 0.469 56.567 56.048 0.084 0.000 1.419 24 H CB 0.909 30.726 29.762 0.091 0.000 1.458 24 H HN 0.464 nan 8.280 nan 0.000 0.605 25 E N 1.703 122.057 120.200 0.257 0.000 2.146 25 E HA 0.365 4.713 4.350 -0.004 0.000 0.282 25 E C -1.028 175.827 176.600 0.426 0.000 0.989 25 E CA -0.717 55.848 56.400 0.275 0.000 0.799 25 E CB 0.668 30.472 29.700 0.173 0.000 1.088 25 E HN 0.402 nan 8.360 nan 0.000 0.397 26 V N 1.575 121.733 119.914 0.406 0.000 2.876 26 V HA 0.609 4.727 4.120 -0.004 0.000 0.312 26 V C -0.990 175.064 176.094 -0.067 0.000 1.085 26 V CA -0.927 61.526 62.300 0.255 0.000 0.945 26 V CB 1.543 33.452 31.823 0.143 0.000 1.017 26 V HN 0.779 nan 8.190 nan 0.000 0.428 27 Q N 2.367 121.939 119.800 -0.380 0.000 2.451 27 Q HA 0.842 5.180 4.340 -0.004 0.000 0.281 27 Q C -0.213 175.673 176.000 -0.190 0.000 1.099 27 Q CA -0.588 54.917 55.803 -0.496 0.000 0.806 27 Q CB 2.279 30.388 28.738 -1.047 0.000 1.419 27 Q HN 1.211 nan 8.270 nan 0.000 0.427 28 G N 0.565 109.288 108.800 -0.128 0.000 2.425 28 G HA2 0.377 4.335 3.960 -0.004 0.000 0.302 28 G HA3 0.377 4.335 3.960 -0.004 0.000 0.302 28 G C -1.686 173.219 174.900 0.008 0.000 1.159 28 G CA -0.574 44.505 45.100 -0.034 0.000 0.865 28 G HN 0.536 nan 8.290 nan 0.000 0.515 29 W N 3.393 124.643 121.300 -0.084 0.000 2.475 29 W HA 0.578 5.236 4.660 -0.004 0.000 0.320 29 W C -1.367 175.117 176.519 -0.059 0.000 1.022 29 W CA -0.637 56.667 57.345 -0.069 0.000 1.240 29 W CB 1.329 30.750 29.460 -0.064 0.000 1.328 29 W HN 0.279 nan 8.180 nan 0.000 0.439 30 L N 4.572 125.698 121.223 -0.161 0.000 2.331 30 L HA 0.480 4.818 4.340 -0.004 0.000 0.268 30 L C 1.780 178.631 176.870 -0.032 0.000 1.015 30 L CA -0.776 54.022 54.840 -0.071 0.000 0.807 30 L CB 1.346 43.334 42.059 -0.119 0.000 1.293 30 L HN 0.415 nan 8.230 nan 0.000 0.451 31 R N 0.150 120.650 120.500 -0.001 0.000 2.115 31 R HA 0.047 4.384 4.340 -0.004 0.000 0.230 31 R C -0.341 175.959 176.300 -0.000 0.000 1.111 31 R CA 0.832 56.946 56.100 0.023 0.000 0.976 31 R CB 0.292 30.596 30.300 0.007 0.000 0.870 31 R HN 0.448 nan 8.270 nan 0.000 0.445 32 V N 2.434 122.320 119.914 -0.046 0.000 2.531 32 V HA 0.335 4.453 4.120 -0.004 0.000 0.301 32 V C -2.422 173.600 176.094 -0.119 0.000 1.034 32 V CA -2.294 59.970 62.300 -0.059 0.000 0.865 32 V CB 1.910 33.712 31.823 -0.036 0.000 0.995 32 V HN 0.137 nan 8.190 nan 0.000 0.424 33 P HA 0.286 nan 4.420 nan 0.000 0.265 33 P C -0.849 176.363 177.300 -0.146 0.000 1.193 33 P CA 0.049 63.022 63.100 -0.211 0.000 0.765 33 P CB 0.549 32.134 31.700 -0.193 0.000 0.823 34 Q N 3.837 123.547 119.800 -0.151 0.000 2.484 34 Q HA 0.362 4.700 4.340 -0.004 0.000 0.285 34 Q C -1.765 174.175 176.000 -0.099 0.000 1.097 34 Q CA -1.718 54.026 55.803 -0.098 0.000 0.802 34 Q CB 1.216 29.914 28.738 -0.066 0.000 1.444 34 Q HN 0.125 nan 8.270 nan 0.000 0.429 35 P HA -0.171 nan 4.420 nan 0.000 0.216 35 P C -0.738 176.478 177.300 -0.141 0.000 1.154 35 P CA 1.664 64.675 63.100 -0.148 0.000 0.865 35 P CB 0.209 31.826 31.700 -0.138 0.000 0.789 36 Y N -3.673 116.578 120.300 -0.081 0.000 2.670 36 Y HA 0.413 4.961 4.550 -0.003 0.000 0.334 36 Y C -0.672 175.178 175.900 -0.084 0.000 1.185 36 Y CA -2.344 55.709 58.100 -0.079 0.000 1.053 36 Y CB 0.984 39.410 38.460 -0.055 0.000 1.298 36 Y HN -0.215 nan 8.280 nan 0.000 0.459 37 C N 1.709 121.053 119.300 0.074 0.000 2.298 37 C HA 0.810 5.268 4.460 -0.004 0.000 0.323 37 C C -0.395 174.571 174.990 -0.040 0.000 1.284 37 C CA -0.226 58.784 59.018 -0.014 0.000 1.577 37 C CB -0.701 27.009 27.740 -0.050 0.000 2.249 37 C HN 0.691 nan 8.230 nan 0.000 0.497 38 S N 4.063 119.751 115.700 -0.019 0.000 2.489 38 S HA 0.521 4.989 4.470 -0.004 0.000 0.277 38 S C -0.307 174.290 174.600 -0.005 0.000 1.230 38 S CA -0.369 57.816 58.200 -0.025 0.000 1.053 38 S CB 1.046 64.240 63.200 -0.011 0.000 0.955 38 S HN 0.715 nan 8.310 nan 0.000 0.488 39 V N 4.922 124.840 119.914 0.008 0.000 2.384 39 V HA 0.425 4.543 4.120 -0.004 0.000 0.287 39 V C -0.605 175.543 176.094 0.090 0.000 1.020 39 V CA -0.818 61.525 62.300 0.072 0.000 0.850 39 V CB 1.251 33.169 31.823 0.157 0.000 0.987 39 V HN 0.850 nan 8.190 nan 0.000 0.436 40 N N 4.700 123.451 118.700 0.084 0.000 2.577 40 N HA 0.626 5.364 4.740 -0.004 0.000 0.275 40 N C -1.267 174.296 175.510 0.089 0.000 1.091 40 N CA -0.303 52.792 53.050 0.076 0.000 0.843 40 N CB 1.978 40.484 38.487 0.032 0.000 1.295 40 N HN 0.602 nan 8.380 nan 0.000 0.530 41 L N 2.248 123.554 121.223 0.138 0.000 2.381 41 L HA 0.618 4.956 4.340 -0.004 0.000 0.274 41 L C -1.293 175.639 176.870 0.104 0.000 0.988 41 L CA -0.840 54.060 54.840 0.100 0.000 0.824 41 L CB 1.614 43.709 42.059 0.061 0.000 1.263 41 L HN 0.176 nan 8.230 nan 0.000 0.410 42 V N 4.871 124.831 119.914 0.077 0.000 2.364 42 V HA 0.378 4.495 4.120 -0.004 0.000 0.272 42 V C 0.424 176.569 176.094 0.084 0.000 1.036 42 V CA -0.678 61.666 62.300 0.072 0.000 0.880 42 V CB 0.860 32.715 31.823 0.053 0.000 0.991 42 V HN 0.689 nan 8.190 nan 0.000 0.460 43 E N 2.507 122.756 120.200 0.081 0.000 2.376 43 E HA 0.112 4.460 4.350 -0.004 0.000 0.254 43 E C 1.525 178.154 176.600 0.050 0.000 1.213 43 E CA 0.499 56.957 56.400 0.097 0.000 0.945 43 E CB 1.134 30.878 29.700 0.074 0.000 1.057 43 E HN 0.851 nan 8.360 nan 0.000 0.479 44 T N -1.616 112.939 114.554 0.000 0.000 2.897 44 T HA -0.200 4.148 4.350 -0.004 0.000 0.271 44 T C 0.888 175.564 174.700 -0.040 0.000 1.084 44 T CA 1.517 63.565 62.100 -0.086 0.000 1.123 44 T CB -0.097 68.657 68.868 -0.191 0.000 0.865 44 T HN 0.420 nan 8.240 nan 0.000 0.496 45 D N 0.729 121.122 120.400 -0.012 0.000 2.340 45 D HA 0.227 4.865 4.640 -0.004 0.000 0.220 45 D C 1.690 177.994 176.300 0.006 0.000 1.039 45 D CA 0.642 54.639 54.000 -0.004 0.000 0.866 45 D CB -0.600 40.201 40.800 0.002 0.000 0.913 45 D HN 0.610 nan 8.370 nan 0.000 0.523 46 G N 0.396 109.205 108.800 0.014 0.000 2.194 46 G HA2 -0.279 3.679 3.960 -0.004 0.000 0.236 46 G HA3 -0.279 3.679 3.960 -0.004 0.000 0.236 46 G C 0.402 175.319 174.900 0.029 0.000 0.987 46 G CA 0.331 45.443 45.100 0.019 0.000 0.635 46 G HN 0.836 nan 8.290 nan 0.000 0.520 47 S N 0.101 115.822 115.700 0.035 0.000 2.572 47 S HA 0.621 5.089 4.470 -0.004 0.000 0.279 47 S C 0.215 174.857 174.600 0.069 0.000 1.341 47 S CA -0.040 58.188 58.200 0.048 0.000 1.043 47 S CB 1.278 64.509 63.200 0.052 0.000 0.887 47 S HN 0.712 nan 8.310 nan 0.000 0.516 48 I N 2.369 122.983 120.570 0.073 0.000 2.441 48 I HA 0.525 4.692 4.170 -0.004 0.000 0.295 48 I C -0.579 175.619 176.117 0.136 0.000 0.994 48 I CA -0.659 60.694 61.300 0.087 0.000 1.144 48 I CB 1.490 39.515 38.000 0.043 0.000 1.314 48 I HN 0.720 nan 8.210 nan 0.000 0.445 49 F N 5.166 125.111 119.950 -0.009 0.000 2.507 49 F HA 0.541 5.066 4.527 -0.004 0.000 0.325 49 F C -0.709 175.078 175.800 -0.021 0.000 1.116 49 F CA -0.428 57.563 58.000 -0.015 0.000 0.930 49 F CB 1.426 40.415 39.000 -0.019 0.000 1.146 49 F HN 0.419 nan 8.300 nan 0.000 0.447 50 N N 4.198 122.546 118.700 -0.588 0.000 2.640 50 N HA 0.230 4.968 4.740 -0.004 0.000 0.262 50 N C -1.722 173.502 175.510 -0.476 0.000 1.174 50 N CA -0.404 52.431 53.050 -0.359 0.000 0.791 50 N CB 0.880 39.239 38.487 -0.214 0.000 1.279 50 N HN 0.490 nan 8.380 nan 0.000 0.535 51 E N 0.286 120.264 120.200 -0.369 0.000 2.369 51 E HA 0.481 4.829 4.350 -0.004 0.000 0.270 51 E C -0.911 175.571 176.600 -0.196 0.000 0.909 51 E CA -0.683 55.539 56.400 -0.297 0.000 0.775 51 E CB 2.163 31.704 29.700 -0.264 0.000 1.270 51 E HN 0.224 nan 8.360 nan 0.000 0.445 52 S N 1.403 116.934 115.700 -0.282 0.000 2.454 52 S HA 0.593 5.061 4.470 -0.004 0.000 0.306 52 S C -0.237 173.963 174.600 -0.667 0.000 1.100 52 S CA -0.575 57.357 58.200 -0.447 0.000 1.087 52 S CB 0.633 63.529 63.200 -0.507 0.000 1.019 52 S HN 0.241 nan 8.310 nan 0.000 0.480 53 L N 1.501 122.391 121.223 -0.554 0.000 2.301 53 L HA 0.532 4.869 4.340 -0.004 0.000 0.264 53 L C 0.293 177.035 176.870 -0.213 0.000 1.016 53 L CA -1.068 53.545 54.840 -0.378 0.000 0.821 53 L CB 1.729 43.694 42.059 -0.155 0.000 1.346 53 L HN 0.468 nan 8.230 nan 0.000 0.429 54 T N 1.501 116.045 114.554 -0.017 0.000 2.946 54 T HA 0.293 4.640 4.350 -0.004 0.000 0.312 54 T C -0.003 174.652 174.700 -0.074 0.000 1.066 54 T CA -0.099 62.048 62.100 0.079 0.000 1.138 54 T CB 0.533 69.371 68.868 -0.051 0.000 1.014 54 T HN 0.628 nan 8.240 nan 0.000 0.544 55 A N 2.995 125.771 122.820 -0.074 0.000 2.414 55 A HA 0.670 4.988 4.320 -0.004 0.000 0.306 55 A C 0.404 177.768 177.584 -0.367 0.000 1.054 55 A CA -1.114 50.799 52.037 -0.206 0.000 0.724 55 A CB 0.547 19.451 19.000 -0.161 0.000 1.267 55 A HN 0.788 nan 8.150 nan 0.000 0.418 56 N N 0.727 119.020 118.700 -0.678 0.000 2.727 56 N HA -0.155 4.583 4.740 -0.004 0.000 0.249 56 N C -0.811 174.274 175.510 -0.708 0.000 1.048 56 N CA 1.477 53.681 53.050 -1.410 0.000 0.714 56 N CB -0.665 37.094 38.487 -1.214 0.000 0.959 56 N HN 0.741 nan 8.380 nan 0.000 0.544 57 D N -0.072 120.195 120.400 -0.221 0.000 2.380 57 D HA 0.173 4.811 4.640 -0.004 0.000 0.230 57 D C -1.417 175.098 176.300 0.359 0.000 1.154 57 D CA -2.208 51.838 54.000 0.076 0.000 0.859 57 D CB 1.114 41.992 40.800 0.130 0.000 1.045 57 D HN 0.088 nan 8.370 nan 0.000 0.495 58 P HA -0.035 nan 4.420 nan 0.000 0.229 58 P C 0.515 177.964 177.300 0.249 0.000 1.160 58 P CA 0.600 63.931 63.100 0.386 0.000 0.777 58 P CB 0.766 32.643 31.700 0.295 0.000 0.814 59 D N -1.066 119.466 120.400 0.220 0.000 2.162 59 D HA -0.056 4.582 4.640 -0.004 0.000 0.205 59 D C 1.706 178.122 176.300 0.193 0.000 0.964 59 D CA 0.538 54.635 54.000 0.162 0.000 0.847 59 D CB -0.564 40.307 40.800 0.118 0.000 0.988 59 D HN 0.043 nan 8.370 nan 0.000 0.480 60 F N 2.102 122.118 119.950 0.109 0.000 2.120 60 F HA -0.206 4.319 4.527 -0.003 0.000 0.300 60 F C 2.136 178.002 175.800 0.110 0.000 1.095 60 F CA 0.840 58.905 58.000 0.109 0.000 1.249 60 F CB -0.349 38.727 39.000 0.126 0.000 0.995 60 F HN -0.118 nan 8.300 nan 0.000 0.480 61 L N 0.663 122.158 121.223 0.453 0.000 2.017 61 L HA -0.052 4.285 4.340 -0.004 0.000 0.208 61 L C 2.393 179.333 176.870 0.116 0.000 1.073 61 L CA 2.209 57.205 54.840 0.259 0.000 0.745 61 L CB -1.393 40.752 42.059 0.142 0.000 0.894 61 L HN 0.118 nan 8.230 nan 0.000 0.432 62 A N -1.858 121.019 122.820 0.096 0.000 2.121 62 A HA -0.088 4.230 4.320 -0.004 0.000 0.218 62 A C 1.817 179.416 177.584 0.024 0.000 1.154 62 A CA 1.539 53.602 52.037 0.043 0.000 0.679 62 A CB -1.004 18.022 19.000 0.043 0.000 0.795 62 A HN 0.600 nan 8.150 nan 0.000 0.458 63 T N -3.273 111.291 114.554 0.017 0.000 3.215 63 T HA 0.355 4.703 4.350 -0.004 0.000 0.271 63 T C 0.264 174.934 174.700 -0.050 0.000 1.012 63 T CA 0.007 62.088 62.100 -0.032 0.000 0.899 63 T CB -0.050 68.774 68.868 -0.072 0.000 1.089 63 T HN 0.052 nan 8.240 nan 0.000 0.552 64 S N 2.052 117.760 115.700 0.012 0.000 2.565 64 S HA 0.232 4.699 4.470 -0.004 0.000 0.274 64 S C 0.620 175.240 174.600 0.033 0.000 1.309 64 S CA -0.670 57.556 58.200 0.044 0.000 1.043 64 S CB 0.966 64.247 63.200 0.134 0.000 0.939 64 S HN 0.331 nan 8.310 nan 0.000 0.504 65 D N 0.617 121.043 120.400 0.043 0.000 2.323 65 D HA 0.114 4.752 4.640 -0.004 0.000 0.209 65 D C -0.007 176.327 176.300 0.057 0.000 0.973 65 D CA 0.660 54.697 54.000 0.060 0.000 0.874 65 D CB 0.132 40.980 40.800 0.080 0.000 0.930 65 D HN 0.189 nan 8.370 nan 0.000 0.521 66 L N 0.507 121.750 121.223 0.034 0.000 2.513 66 L HA 0.345 4.682 4.340 -0.004 0.000 0.261 66 L C -2.020 174.835 176.870 -0.025 0.000 0.945 66 L CA -0.921 53.910 54.840 -0.014 0.000 0.848 66 L CB 2.244 44.277 42.059 -0.044 0.000 1.334 66 L HN -0.272 nan 8.230 nan 0.000 0.407 67 L N 5.156 126.337 121.223 -0.070 0.000 2.262 67 L HA 0.595 4.933 4.340 -0.004 0.000 0.288 67 L C -1.300 175.489 176.870 -0.135 0.000 1.035 67 L CA -0.272 54.513 54.840 -0.091 0.000 0.820 67 L CB 1.161 43.150 42.059 -0.117 0.000 1.204 67 L HN 0.683 nan 8.230 nan 0.000 0.424 68 L N 6.828 127.965 121.223 -0.144 0.000 2.257 68 L HA 0.543 4.881 4.340 -0.004 0.000 0.290 68 L C -0.947 175.811 176.870 -0.187 0.000 1.044 68 L CA -0.077 54.630 54.840 -0.222 0.000 0.810 68 L CB 1.372 43.252 42.059 -0.300 0.000 1.193 68 L HN 0.373 nan 8.230 nan 0.000 0.425 69 V N 4.301 124.101 119.914 -0.190 0.000 2.347 69 V HA 0.432 4.550 4.120 -0.004 0.000 0.280 69 V C 0.464 176.480 176.094 -0.129 0.000 1.021 69 V CA -0.083 62.133 62.300 -0.141 0.000 0.847 69 V CB 1.140 32.889 31.823 -0.124 0.000 0.990 69 V HN 0.864 nan 8.190 nan 0.000 0.444 70 T N 2.904 117.398 114.554 -0.100 0.000 3.532 70 T HA 0.563 4.911 4.350 -0.004 0.000 0.241 70 T C -0.417 174.244 174.700 -0.065 0.000 1.238 70 T CA -0.329 61.732 62.100 -0.065 0.000 1.405 70 T CB -0.281 68.567 68.868 -0.033 0.000 0.971 70 T HN 0.261 nan 8.240 nan 0.000 0.640 71 L N 1.084 122.243 121.223 -0.107 0.000 2.375 71 L HA 0.560 4.898 4.340 -0.004 0.000 0.268 71 L C 0.635 177.369 176.870 -0.225 0.000 1.058 71 L CA -1.440 53.291 54.840 -0.181 0.000 0.803 71 L CB 1.054 42.966 42.059 -0.246 0.000 1.212 71 L HN 0.117 nan 8.230 nan 0.000 0.451 72 K N 0.968 121.189 120.400 -0.298 0.000 2.485 72 K HA 0.010 4.328 4.320 -0.004 0.000 0.277 72 K C 0.834 177.097 176.600 -0.562 0.000 0.990 72 K CA 0.308 56.385 56.287 -0.350 0.000 0.994 72 K CB 0.983 33.280 32.500 -0.339 0.000 0.906 72 K HN 0.784 nan 8.250 nan 0.000 0.488 73 A N 4.445 126.966 122.820 -0.497 0.000 1.940 73 A HA -0.153 4.165 4.320 -0.004 0.000 0.219 73 A C 1.688 178.674 177.584 -0.997 0.000 1.176 73 A CA 1.519 53.036 52.037 -0.867 0.000 0.631 73 A CB -0.634 17.913 19.000 -0.756 0.000 0.814 73 A HN 0.941 nan 8.150 nan 0.000 0.446 74 W N -0.676 120.217 121.300 -0.679 0.000 2.937 74 W HA 0.063 4.721 4.660 -0.004 0.000 0.245 74 W C 0.859 177.282 176.519 -0.160 0.000 1.306 74 W CA 0.781 57.909 57.345 -0.362 0.000 1.470 74 W CB -0.602 28.916 29.460 0.096 0.000 1.132 74 W HN 0.470 nan 8.180 nan 0.000 0.675 75 Q N 0.485 119.836 119.800 -0.750 0.000 2.317 75 Q HA 0.007 4.345 4.340 -0.004 0.000 0.220 75 Q C 2.342 178.115 176.000 -0.379 0.000 0.873 75 Q CA 0.119 55.551 55.803 -0.618 0.000 0.936 75 Q CB 0.484 28.694 28.738 -0.881 0.000 1.105 75 Q HN 0.057 nan 8.270 nan 0.000 0.520 76 V N 0.568 120.236 119.914 -0.410 0.000 2.255 76 V HA -0.289 3.829 4.120 -0.004 0.000 0.247 76 V C 2.020 177.993 176.094 -0.201 0.000 1.051 76 V CA 2.306 64.416 62.300 -0.318 0.000 1.018 76 V CB -0.381 31.190 31.823 -0.420 0.000 0.641 76 V HN 0.293 nan 8.190 nan 0.000 0.445 77 S N -0.533 115.071 115.700 -0.160 0.000 2.371 77 S HA -0.165 4.303 4.470 -0.004 0.000 0.224 77 S C 1.734 176.294 174.600 -0.066 0.000 1.029 77 S CA 1.267 59.415 58.200 -0.086 0.000 0.978 77 S CB -0.387 62.793 63.200 -0.033 0.000 0.833 77 S HN 0.598 nan 8.310 nan 0.000 0.466 78 D N 1.994 122.361 120.400 -0.054 0.000 2.117 78 D HA -0.020 4.618 4.640 -0.004 0.000 0.197 78 D C 2.105 178.368 176.300 -0.061 0.000 0.987 78 D CA 1.302 55.279 54.000 -0.038 0.000 0.829 78 D CB -0.435 40.357 40.800 -0.012 0.000 0.961 78 D HN 0.385 nan 8.370 nan 0.000 0.460 79 A N 0.443 123.208 122.820 -0.092 0.000 1.898 79 A HA -0.093 4.225 4.320 -0.004 0.000 0.216 79 A C 2.525 180.022 177.584 -0.145 0.000 1.181 79 A CA 1.007 52.979 52.037 -0.107 0.000 0.620 79 A CB -0.655 18.274 19.000 -0.118 0.000 0.819 79 A HN 0.134 nan 8.150 nan 0.000 0.442 80 V N 0.200 120.029 119.914 -0.142 0.000 2.295 80 V HA -0.279 3.839 4.120 -0.004 0.000 0.246 80 V C 2.431 178.447 176.094 -0.130 0.000 1.049 80 V CA 2.391 64.602 62.300 -0.149 0.000 1.024 80 V CB -0.700 31.047 31.823 -0.126 0.000 0.648 80 V HN 0.544 nan 8.190 nan 0.000 0.447 81 K N 0.663 121.007 120.400 -0.094 0.000 2.103 81 K HA -0.185 4.133 4.320 -0.004 0.000 0.207 81 K C 2.373 178.927 176.600 -0.078 0.000 1.048 81 K CA 1.747 57.992 56.287 -0.071 0.000 0.930 81 K CB -0.352 32.121 32.500 -0.044 0.000 0.716 81 K HN 0.594 nan 8.250 nan 0.000 0.444 82 S N 0.586 116.233 115.700 -0.088 0.000 2.428 82 S HA -0.017 4.451 4.470 -0.004 0.000 0.230 82 S C 1.740 176.261 174.600 -0.131 0.000 1.014 82 S CA 0.587 58.740 58.200 -0.079 0.000 0.957 82 S CB -0.099 63.072 63.200 -0.049 0.000 0.784 82 S HN 0.213 nan 8.310 nan 0.000 0.499 83 L N 0.554 121.648 121.223 -0.214 0.000 2.529 83 L HA 0.346 4.684 4.340 -0.004 0.000 0.223 83 L C 2.792 179.536 176.870 -0.210 0.000 1.113 83 L CA 0.699 55.351 54.840 -0.312 0.000 0.861 83 L CB -0.619 41.133 42.059 -0.512 0.000 1.012 83 L HN 0.449 nan 8.230 nan 0.000 0.461 84 A N 0.445 123.177 122.820 -0.146 0.000 2.119 84 A HA -0.106 4.212 4.320 -0.004 0.000 0.217 84 A C 2.379 179.918 177.584 -0.076 0.000 1.153 84 A CA 1.428 53.400 52.037 -0.108 0.000 0.692 84 A CB -0.246 18.701 19.000 -0.088 0.000 0.799 84 A HN 0.467 nan 8.150 nan 0.000 0.458 85 S N -1.877 113.783 115.700 -0.066 0.000 2.528 85 S HA -0.017 4.451 4.470 -0.004 0.000 0.219 85 S C 1.472 176.051 174.600 -0.036 0.000 0.985 85 S CA 1.194 59.370 58.200 -0.041 0.000 0.914 85 S CB -0.318 62.865 63.200 -0.028 0.000 0.776 85 S HN 0.375 nan 8.310 nan 0.000 0.526 86 T N 1.804 116.325 114.554 -0.055 0.000 3.010 86 T HA 0.315 4.663 4.350 -0.004 0.000 0.252 86 T C 0.389 175.065 174.700 -0.041 0.000 1.047 86 T CA -0.146 61.931 62.100 -0.040 0.000 1.140 86 T CB -0.261 68.579 68.868 -0.047 0.000 0.885 86 T HN 0.301 nan 8.240 nan 0.000 0.464 87 L N 3.447 124.628 121.223 -0.070 0.000 2.456 87 L HA 0.298 4.636 4.340 -0.004 0.000 0.272 87 L C -2.502 174.349 176.870 -0.033 0.000 1.189 87 L CA -2.106 52.700 54.840 -0.058 0.000 0.846 87 L CB 0.173 42.178 42.059 -0.091 0.000 1.111 87 L HN -0.099 nan 8.230 nan 0.000 0.475 88 P HA -0.050 nan 4.420 nan 0.000 0.266 88 P C 0.754 178.050 177.300 -0.008 0.000 1.195 88 P CA 0.006 63.102 63.100 -0.006 0.000 0.768 88 P CB 0.691 32.393 31.700 0.003 0.000 0.838 89 V N 2.953 122.865 119.914 -0.003 0.000 2.688 89 V HA -0.208 3.909 4.120 -0.004 0.000 0.256 89 V C 1.780 177.881 176.094 0.011 0.000 1.084 89 V CA 2.878 65.178 62.300 -0.001 0.000 1.103 89 V CB -1.205 30.620 31.823 0.003 0.000 0.688 89 V HN 0.763 nan 8.190 nan 0.000 0.480 90 T N -4.139 110.429 114.554 0.024 0.000 3.081 90 T HA 0.051 4.399 4.350 -0.004 0.000 0.250 90 T C 0.880 175.617 174.700 0.061 0.000 1.100 90 T CA 0.413 62.544 62.100 0.052 0.000 1.038 90 T CB -0.398 68.504 68.868 0.056 0.000 0.962 90 T HN 0.407 nan 8.240 nan 0.000 0.516 91 T N 5.717 120.286 114.554 0.025 0.000 2.799 91 T HA 0.284 4.632 4.350 -0.004 0.000 0.296 91 T C -2.440 172.235 174.700 -0.041 0.000 0.947 91 T CA -0.977 61.132 62.100 0.014 0.000 1.141 91 T CB 0.849 69.716 68.868 -0.000 0.000 0.891 91 T HN 0.275 nan 8.240 nan 0.000 0.533 92 P HA 0.254 nan 4.420 nan 0.000 0.269 92 P C -0.618 176.580 177.300 -0.170 0.000 1.209 92 P CA -0.234 62.731 63.100 -0.225 0.000 0.776 92 P CB 0.669 32.157 31.700 -0.354 0.000 0.876 93 I N 2.636 123.094 120.570 -0.188 0.000 2.389 93 I HA 0.249 4.417 4.170 -0.004 0.000 0.288 93 I C 0.009 176.023 176.117 -0.172 0.000 0.999 93 I CA -0.955 60.249 61.300 -0.159 0.000 1.129 93 I CB 1.571 39.490 38.000 -0.135 0.000 1.288 93 I HN 0.153 nan 8.210 nan 0.000 0.444 94 L N 8.433 129.547 121.223 -0.181 0.000 2.276 94 L HA 0.508 4.846 4.340 -0.004 0.000 0.286 94 L C -0.899 175.856 176.870 -0.192 0.000 1.024 94 L CA -0.129 54.595 54.840 -0.194 0.000 0.826 94 L CB 0.809 42.729 42.059 -0.232 0.000 1.211 94 L HN 0.428 nan 8.230 nan 0.000 0.422 95 L N 6.753 127.878 121.223 -0.163 0.000 2.265 95 L HA 0.451 4.789 4.340 -0.004 0.000 0.288 95 L C -0.455 176.293 176.870 -0.203 0.000 1.058 95 L CA -0.214 54.549 54.840 -0.128 0.000 0.809 95 L CB 0.815 42.837 42.059 -0.061 0.000 1.179 95 L HN 0.564 nan 8.230 nan 0.000 0.429 96 I N 4.016 124.487 120.570 -0.166 0.000 2.411 96 I HA 0.387 4.555 4.170 -0.004 0.000 0.284 96 I C -0.601 175.476 176.117 -0.067 0.000 1.012 96 I CA -0.476 60.719 61.300 -0.175 0.000 1.119 96 I CB 1.051 38.959 38.000 -0.153 0.000 1.261 96 I HN 0.722 nan 8.210 nan 0.000 0.448 97 H N 3.284 122.294 119.070 -0.100 0.000 3.003 97 H HA 0.495 5.049 4.556 -0.004 0.000 0.327 97 H C -1.436 173.841 175.328 -0.085 0.000 1.353 97 H CA -1.086 54.903 56.048 -0.098 0.000 1.142 97 H CB 0.526 30.200 29.762 -0.148 0.000 1.864 97 H HN 0.266 nan 8.280 nan 0.000 0.529 98 N N 0.107 118.875 118.700 0.112 0.000 2.424 98 N HA 0.493 5.231 4.740 -0.004 0.000 0.257 98 N C 0.727 176.323 175.510 0.143 0.000 1.250 98 N CA 1.206 54.296 53.050 0.066 0.000 0.946 98 N CB 0.967 39.488 38.487 0.057 0.000 1.175 98 N HN 1.165 nan 8.380 nan 0.000 0.477 99 G N -0.397 108.418 108.800 0.025 0.000 2.795 99 G HA2 -0.152 3.806 3.960 -0.004 0.000 0.664 99 G HA3 -0.152 3.806 3.960 -0.004 0.000 0.664 99 G C -0.936 173.889 174.900 -0.126 0.000 1.381 99 G CA -0.507 44.594 45.100 0.002 0.000 0.853 99 G HN 0.481 nan 8.290 nan 0.000 0.545 100 M N -0.041 119.346 119.600 -0.356 0.000 2.631 100 M HA 0.671 5.149 4.480 -0.004 0.000 0.288 100 M C 0.949 177.003 176.300 -0.410 0.000 1.260 100 M CA 0.356 55.285 55.300 -0.618 0.000 0.842 100 M CB 2.338 34.078 32.600 -1.434 0.000 1.743 100 M HN 2.390 nan 8.290 nan 0.000 0.461 101 G N -0.503 108.186 108.800 -0.184 0.000 2.421 101 G HA2 -0.214 3.744 3.960 -0.004 0.000 0.188 101 G HA3 -0.214 3.744 3.960 -0.004 0.000 0.188 101 G C 0.686 175.704 174.900 0.197 0.000 1.001 101 G CA 0.390 45.541 45.100 0.084 0.000 0.693 101 G HN 0.785 nan 8.290 nan 0.000 0.479 102 T N -0.228 114.427 114.554 0.168 0.000 2.985 102 T HA 0.236 4.584 4.350 -0.004 0.000 0.266 102 T C 2.350 177.086 174.700 0.059 0.000 1.076 102 T CA 1.247 63.403 62.100 0.093 0.000 1.135 102 T CB -0.128 68.721 68.868 -0.032 0.000 0.890 102 T HN 0.352 nan 8.240 nan 0.000 0.480 103 I N 1.421 122.017 120.570 0.043 0.000 2.179 103 I HA -0.142 4.026 4.170 -0.004 0.000 0.242 103 I C 2.675 178.812 176.117 0.034 0.000 1.088 103 I CA 1.516 62.828 61.300 0.020 0.000 1.357 103 I CB -0.391 37.606 38.000 -0.004 0.000 1.051 103 I HN 0.194 nan 8.210 nan 0.000 0.409 104 E N 0.918 121.150 120.200 0.054 0.000 2.204 104 E HA -0.214 4.134 4.350 -0.004 0.000 0.195 104 E C 1.880 178.514 176.600 0.056 0.000 0.990 104 E CA 0.992 57.428 56.400 0.061 0.000 0.821 104 E CB -0.228 29.521 29.700 0.082 0.000 0.750 104 E HN 0.510 nan 8.360 nan 0.000 0.477 105 E N -0.366 119.873 120.200 0.064 0.000 2.427 105 E HA 0.003 4.351 4.350 -0.004 0.000 0.196 105 E C 0.622 177.239 176.600 0.028 0.000 1.028 105 E CA 0.365 56.798 56.400 0.056 0.000 0.864 105 E CB 0.184 29.931 29.700 0.079 0.000 0.813 105 E HN 0.227 nan 8.360 nan 0.000 0.514 106 L N 1.022 122.256 121.223 0.019 0.000 3.110 106 L HA 0.119 4.457 4.340 -0.004 0.000 0.266 106 L C 1.406 178.277 176.870 0.002 0.000 1.257 106 L CA -0.244 54.596 54.840 0.000 0.000 1.038 106 L CB 0.483 42.533 42.059 -0.015 0.000 1.395 106 L HN -0.048 nan 8.230 nan 0.000 0.566 107 Q N 0.462 120.269 119.800 0.012 0.000 2.224 107 Q HA -0.044 4.294 4.340 -0.004 0.000 0.203 107 Q C 0.938 176.944 176.000 0.009 0.000 0.970 107 Q CA 1.069 56.880 55.803 0.014 0.000 0.865 107 Q CB 0.077 28.828 28.738 0.022 0.000 0.922 107 Q HN 0.502 nan 8.270 nan 0.000 0.445 108 N N -0.085 118.618 118.700 0.005 0.000 2.268 108 N HA 0.068 4.806 4.740 -0.004 0.000 0.204 108 N C 0.118 175.625 175.510 -0.006 0.000 1.124 108 N CA 0.012 53.063 53.050 0.002 0.000 0.838 108 N CB 0.646 39.135 38.487 0.003 0.000 0.994 108 N HN 0.145 nan 8.380 nan 0.000 0.489 109 I N 1.511 122.074 120.570 -0.012 0.000 2.556 109 I HA -0.015 4.153 4.170 -0.004 0.000 0.284 109 I C 1.529 177.636 176.117 -0.017 0.000 1.114 109 I CA 0.451 61.737 61.300 -0.023 0.000 1.418 109 I CB 0.987 38.966 38.000 -0.036 0.000 1.394 109 I HN 0.066 nan 8.210 nan 0.000 0.552 110 Q N 3.660 123.450 119.800 -0.017 0.000 2.269 110 Q HA -0.061 4.277 4.340 -0.004 0.000 0.201 110 Q C 0.193 176.187 176.000 -0.010 0.000 0.946 110 Q CA 0.318 56.116 55.803 -0.008 0.000 0.877 110 Q CB 0.245 28.980 28.738 -0.005 0.000 0.963 110 Q HN 0.605 nan 8.270 nan 0.000 0.472 111 Q N 1.237 121.020 119.800 -0.027 0.000 2.474 111 Q HA 0.068 4.406 4.340 -0.004 0.000 0.256 111 Q C -2.318 173.651 176.000 -0.052 0.000 1.048 111 Q CA -1.193 54.587 55.803 -0.039 0.000 0.922 111 Q CB -0.141 28.559 28.738 -0.063 0.000 1.288 111 Q HN -0.010 nan 8.270 nan 0.000 0.484 112 P HA -0.028 nan 4.420 nan 0.000 0.264 112 P C -1.249 175.934 177.300 -0.195 0.000 1.193 112 P CA -0.015 62.994 63.100 -0.152 0.000 0.763 112 P CB 0.385 31.854 31.700 -0.385 0.000 0.810 113 L N 5.306 126.450 121.223 -0.133 0.000 2.305 113 L HA 0.455 4.793 4.340 -0.004 0.000 0.284 113 L C -1.059 175.744 176.870 -0.111 0.000 1.013 113 L CA -0.267 54.502 54.840 -0.117 0.000 0.819 113 L CB 0.713 42.730 42.059 -0.071 0.000 1.227 113 L HN 0.217 nan 8.230 nan 0.000 0.417 114 L N 4.775 125.919 121.223 -0.132 0.000 2.354 114 L HA 0.651 4.989 4.340 -0.004 0.000 0.269 114 L C -0.627 176.161 176.870 -0.136 0.000 1.005 114 L CA -0.765 54.010 54.840 -0.109 0.000 0.819 114 L CB 2.010 44.023 42.059 -0.076 0.000 1.311 114 L HN 0.583 nan 8.230 nan 0.000 0.423 115 M N 1.447 120.952 119.600 -0.159 0.000 2.311 115 M HA 0.726 5.204 4.480 -0.004 0.000 0.325 115 M C -0.402 175.772 176.300 -0.210 0.000 1.061 115 M CA -0.298 54.880 55.300 -0.204 0.000 0.957 115 M CB 1.886 34.359 32.600 -0.211 0.000 1.646 115 M HN 0.538 nan 8.290 nan 0.000 0.434 116 G N 1.877 110.542 108.800 -0.225 0.000 2.542 116 G HA2 0.681 4.639 3.960 -0.004 0.000 0.311 116 G HA3 0.681 4.639 3.960 -0.004 0.000 0.311 116 G C -1.128 173.675 174.900 -0.161 0.000 1.298 116 G CA -0.541 44.464 45.100 -0.158 0.000 0.973 116 G HN 0.811 nan 8.290 nan 0.000 0.487 117 T N -1.742 112.774 114.554 -0.064 0.000 2.940 117 T HA 0.806 5.154 4.350 -0.004 0.000 0.288 117 T C -0.319 174.439 174.700 0.097 0.000 1.033 117 T CA -0.788 61.303 62.100 -0.015 0.000 1.033 117 T CB 2.303 71.170 68.868 -0.002 0.000 1.079 117 T HN 0.679 nan 8.240 nan 0.000 0.496 118 T N -0.037 114.589 114.554 0.119 0.000 2.923 118 T HA 0.564 4.912 4.350 -0.004 0.000 0.311 118 T C 0.486 175.285 174.700 0.165 0.000 1.183 118 T CA -0.116 62.097 62.100 0.189 0.000 1.020 118 T CB 1.611 70.633 68.868 0.256 0.000 1.165 118 T HN 0.989 nan 8.240 nan 0.000 0.482 119 T N -0.232 114.414 114.554 0.153 0.000 3.084 119 T HA 0.315 4.663 4.350 -0.004 0.000 0.270 119 T C 0.593 175.316 174.700 0.039 0.000 1.008 119 T CA -0.257 61.890 62.100 0.079 0.000 0.900 119 T CB -0.352 68.546 68.868 0.051 0.000 1.084 119 T HN 0.653 nan 8.240 nan 0.000 0.538 120 H N 1.964 121.077 119.070 0.072 0.000 2.948 120 H HA 0.442 4.996 4.556 -0.003 0.000 0.351 120 H C 0.104 175.482 175.328 0.083 0.000 1.079 120 H CA 0.775 56.877 56.048 0.089 0.000 1.407 120 H CB 0.721 30.527 29.762 0.074 0.000 1.373 120 H HN 0.519 nan 8.280 nan 0.000 0.605 121 A N 1.852 124.798 122.820 0.210 0.000 2.330 121 A HA 0.672 4.990 4.320 -0.004 0.000 0.313 121 A C -0.763 176.934 177.584 0.190 0.000 1.124 121 A CA -0.144 51.976 52.037 0.139 0.000 0.774 121 A CB 1.146 20.182 19.000 0.060 0.000 1.198 121 A HN 0.764 nan 8.150 nan 0.000 0.465 122 A N 2.729 125.629 122.820 0.133 0.000 2.486 122 A HA 0.893 5.211 4.320 -0.004 0.000 0.300 122 A C -0.460 177.166 177.584 0.069 0.000 1.048 122 A CA -0.754 51.350 52.037 0.113 0.000 0.696 122 A CB 1.319 20.362 19.000 0.072 0.000 1.278 122 A HN 1.383 nan 8.150 nan 0.000 0.405 123 R N 1.182 121.717 120.500 0.058 0.000 2.673 123 R HA 0.691 5.029 4.340 -0.004 0.000 0.281 123 R C -0.690 175.631 176.300 0.034 0.000 0.991 123 R CA -0.862 55.263 56.100 0.042 0.000 0.896 123 R CB 1.682 32.005 30.300 0.038 0.000 1.201 123 R HN 0.704 nan 8.270 nan 0.000 0.457 124 R N 1.706 122.221 120.500 0.026 0.000 2.316 124 R HA 0.047 4.385 4.340 -0.004 0.000 0.314 124 R C -1.032 175.279 176.300 0.018 0.000 1.069 124 R CA 0.067 56.179 56.100 0.021 0.000 0.959 124 R CB 0.617 30.926 30.300 0.015 0.000 0.987 124 R HN 0.678 nan 8.270 nan 0.000 0.446 125 D N 4.013 124.424 120.400 0.019 0.000 2.421 125 D HA 0.285 4.923 4.640 -0.004 0.000 0.254 125 D C 0.557 176.865 176.300 0.013 0.000 1.238 125 D CA 0.751 54.761 54.000 0.016 0.000 0.919 125 D CB 1.184 41.995 40.800 0.019 0.000 1.152 125 D HN 0.786 nan 8.370 nan 0.000 0.552 126 G N 4.988 113.794 108.800 0.009 0.000 2.565 126 G HA2 -0.371 3.587 3.960 -0.004 0.000 0.295 126 G HA3 -0.371 3.587 3.960 -0.004 0.000 0.295 126 G C 0.764 175.669 174.900 0.007 0.000 1.165 126 G CA 0.441 45.545 45.100 0.007 0.000 0.977 126 G HN 0.567 nan 8.290 nan 0.000 0.546 127 N N 0.291 118.996 118.700 0.008 0.000 2.203 127 N HA 0.409 5.147 4.740 -0.004 0.000 0.207 127 N C 0.353 175.871 175.510 0.013 0.000 1.130 127 N CA 0.426 53.481 53.050 0.008 0.000 0.861 127 N CB 1.262 39.752 38.487 0.005 0.000 1.005 127 N HN 0.821 nan 8.380 nan 0.000 0.507 128 V N -1.434 118.490 119.914 0.017 0.000 2.881 128 V HA 0.543 4.661 4.120 -0.004 0.000 0.316 128 V C -0.242 175.869 176.094 0.027 0.000 1.070 128 V CA -1.018 61.297 62.300 0.025 0.000 0.976 128 V CB 1.640 33.480 31.823 0.028 0.000 1.038 128 V HN -0.126 nan 8.190 nan 0.000 0.446 129 I N 3.769 124.359 120.570 0.033 0.000 2.353 129 I HA 0.460 4.627 4.170 -0.004 0.000 0.293 129 I C 0.055 176.199 176.117 0.045 0.000 0.992 129 I CA -0.554 60.766 61.300 0.033 0.000 1.268 129 I CB 1.094 39.107 38.000 0.022 0.000 1.387 129 I HN 0.595 nan 8.210 nan 0.000 0.478 130 I N 5.628 126.229 120.570 0.052 0.000 2.321 130 I HA 0.192 4.360 4.170 -0.004 0.000 0.291 130 I C 0.622 176.807 176.117 0.115 0.000 0.998 130 I CA -0.504 60.837 61.300 0.069 0.000 1.227 130 I CB 0.739 38.769 38.000 0.050 0.000 1.368 130 I HN 0.499 nan 8.210 nan 0.000 0.466 131 H N 6.337 125.405 119.070 -0.004 0.000 2.934 131 H HA 0.169 4.723 4.556 -0.003 0.000 0.273 131 H C 0.398 175.728 175.328 0.004 0.000 1.121 131 H CA -0.479 55.566 56.048 -0.005 0.000 1.451 131 H CB 1.140 30.887 29.762 -0.026 0.000 1.469 131 H HN 0.518 nan 8.280 nan 0.000 0.476 132 V N 4.395 124.343 119.914 0.057 0.000 2.535 132 V HA 0.126 4.244 4.120 -0.004 0.000 0.246 132 V C 0.853 176.862 176.094 -0.142 0.000 1.045 132 V CA 1.267 63.546 62.300 -0.036 0.000 1.058 132 V CB 0.013 31.843 31.823 0.011 0.000 0.689 132 V HN 0.838 nan 8.190 nan 0.000 0.461 133 A N -0.386 122.318 122.820 -0.193 0.000 2.577 133 A HA 0.568 4.886 4.320 -0.004 0.000 0.297 133 A C -0.862 176.586 177.584 -0.227 0.000 1.060 133 A CA -0.684 51.223 52.037 -0.217 0.000 0.697 133 A CB 0.760 19.694 19.000 -0.110 0.000 1.281 133 A HN 0.290 nan 8.150 nan 0.000 0.402 134 N N -0.154 118.383 118.700 -0.272 0.000 2.467 134 N HA 0.627 5.365 4.740 -0.004 0.000 0.262 134 N C 0.588 175.797 175.510 -0.502 0.000 1.234 134 N CA 1.232 54.099 53.050 -0.306 0.000 0.952 134 N CB 1.108 39.499 38.487 -0.161 0.000 1.158 134 N HN 1.033 nan 8.380 nan 0.000 0.463 135 G N -0.364 107.857 108.800 -0.965 0.000 2.677 135 G HA2 0.532 4.490 3.960 -0.004 0.000 0.283 135 G HA3 0.532 4.490 3.960 -0.004 0.000 0.283 135 G C -1.555 173.137 174.900 -0.346 0.000 1.221 135 G CA -0.597 44.216 45.100 -0.479 0.000 0.851 135 G HN 0.403 nan 8.290 nan 0.000 0.504 136 I N 0.695 121.204 120.570 -0.103 0.000 2.509 136 I HA 0.445 4.613 4.170 -0.004 0.000 0.293 136 I C -0.575 175.549 176.117 0.013 0.000 1.020 136 I CA -0.613 60.655 61.300 -0.052 0.000 1.088 136 I CB 2.640 40.571 38.000 -0.114 0.000 1.267 136 I HN 0.250 nan 8.210 nan 0.000 0.430 137 T N 3.798 118.374 114.554 0.036 0.000 2.756 137 T HA 0.376 4.724 4.350 -0.004 0.000 0.290 137 T C -0.597 174.074 174.700 -0.048 0.000 0.985 137 T CA -0.522 61.636 62.100 0.097 0.000 0.955 137 T CB 0.113 69.146 68.868 0.275 0.000 0.930 137 T HN 0.365 nan 8.240 nan 0.000 0.451 138 H N 2.312 121.444 119.070 0.103 0.000 2.517 138 H HA 0.596 5.149 4.556 -0.004 0.000 0.317 138 H C -0.099 175.213 175.328 -0.027 0.000 1.080 138 H CA -0.372 55.721 56.048 0.075 0.000 1.301 138 H CB 0.707 30.427 29.762 -0.070 0.000 1.425 138 H HN 0.481 nan 8.280 nan 0.000 0.471 139 I N 2.141 122.779 120.570 0.114 0.000 2.689 139 I HA 0.662 4.830 4.170 -0.004 0.000 0.299 139 I C 0.395 176.283 176.117 -0.381 0.000 1.059 139 I CA -0.530 60.737 61.300 -0.056 0.000 1.055 139 I CB 2.456 40.501 38.000 0.075 0.000 1.243 139 I HN 0.748 nan 8.210 nan 0.000 0.425 140 G N 4.045 112.514 108.800 -0.551 0.000 2.550 140 G HA2 0.557 4.515 3.960 -0.004 0.000 0.293 140 G HA3 0.557 4.515 3.960 -0.004 0.000 0.293 140 G C -3.324 171.294 174.900 -0.471 0.000 1.402 140 G CA -1.089 43.416 45.100 -0.992 0.000 0.784 140 G HN 0.221 nan 8.290 nan 0.000 0.482 141 P HA 0.336 nan 4.420 nan 0.000 0.268 141 P C 0.648 177.911 177.300 -0.061 0.000 1.205 141 P CA 0.462 63.553 63.100 -0.015 0.000 0.771 141 P CB 1.485 33.250 31.700 0.108 0.000 0.858 142 A N 4.485 127.279 122.820 -0.043 0.000 1.930 142 A HA -0.013 4.305 4.320 -0.004 0.000 0.215 142 A C 0.827 178.401 177.584 -0.017 0.000 1.176 142 A CA 1.290 53.295 52.037 -0.052 0.000 0.632 142 A CB -0.215 18.751 19.000 -0.055 0.000 0.819 142 A HN 0.534 nan 8.150 nan 0.000 0.445 143 R N -2.764 117.742 120.500 0.009 0.000 2.888 143 R HA 0.434 4.772 4.340 -0.004 0.000 0.264 143 R C 0.433 176.761 176.300 0.047 0.000 1.045 143 R CA -0.602 55.515 56.100 0.028 0.000 0.962 143 R CB 0.631 30.946 30.300 0.025 0.000 1.210 143 R HN 0.170 nan 8.270 nan 0.000 0.479 144 Q N 1.316 121.146 119.800 0.050 0.000 2.096 144 Q HA -0.271 4.066 4.340 -0.004 0.000 0.208 144 Q C 1.883 177.924 176.000 0.068 0.000 0.993 144 Q CA 2.449 58.287 55.803 0.058 0.000 0.862 144 Q CB 0.095 28.863 28.738 0.051 0.000 0.915 144 Q HN 0.598 nan 8.270 nan 0.000 0.416 145 Q N 0.122 119.959 119.800 0.062 0.000 2.364 145 Q HA -0.066 4.272 4.340 -0.004 0.000 0.207 145 Q C -0.522 175.537 176.000 0.099 0.000 0.970 145 Q CA 0.847 56.692 55.803 0.070 0.000 0.888 145 Q CB -0.125 28.646 28.738 0.055 0.000 0.951 145 Q HN 0.355 nan 8.270 nan 0.000 0.469 146 D N 1.742 122.206 120.400 0.107 0.000 2.351 146 D HA 0.296 4.933 4.640 -0.004 0.000 0.251 146 D C 0.246 176.694 176.300 0.247 0.000 1.137 146 D CA 0.398 54.491 54.000 0.155 0.000 0.879 146 D CB 1.300 42.160 40.800 0.099 0.000 1.181 146 D HN 0.254 nan 8.370 nan 0.000 0.448 147 G N 0.810 109.833 108.800 0.372 0.000 2.630 147 G HA2 0.048 4.006 3.960 -0.004 0.000 0.223 147 G HA3 0.048 4.006 3.960 -0.004 0.000 0.223 147 G C -0.302 174.857 174.900 0.432 0.000 1.434 147 G CA -0.343 44.958 45.100 0.334 0.000 1.057 147 G HN 0.405 nan 8.290 nan 0.000 0.570 148 D N -0.124 120.349 120.400 0.122 0.000 2.411 148 D HA 0.201 4.839 4.640 -0.004 0.000 0.225 148 D C -0.925 175.080 176.300 -0.492 0.000 1.156 148 D CA -0.239 53.717 54.000 -0.073 0.000 0.874 148 D CB 0.518 41.241 40.800 -0.127 0.000 1.034 148 D HN 0.212 nan 8.370 nan 0.000 0.502 149 Y N 1.409 121.301 120.300 -0.679 0.000 2.734 149 Y HA 0.042 4.590 4.550 -0.004 0.000 0.278 149 Y C 2.076 177.277 175.900 -1.164 0.000 1.108 149 Y CA -0.348 57.366 58.100 -0.644 0.000 1.211 149 Y CB 0.439 38.756 38.460 -0.239 0.000 1.182 149 Y HN 0.348 nan 8.280 nan 0.000 0.547 150 S N -1.452 113.384 115.700 -1.440 0.000 2.474 150 S HA -0.253 4.215 4.470 -0.004 0.000 0.235 150 S C 1.870 176.209 174.600 -0.435 0.000 0.997 150 S CA 1.091 58.602 58.200 -1.149 0.000 0.949 150 S CB -0.897 61.579 63.200 -1.206 0.000 0.766 150 S HN 0.683 nan 8.310 nan 0.000 0.517 151 Y N 1.625 121.722 120.300 -0.339 0.000 2.128 151 Y HA 0.015 4.563 4.550 -0.003 0.000 0.284 151 Y C 2.037 177.891 175.900 -0.077 0.000 1.154 151 Y CA 0.742 58.741 58.100 -0.169 0.000 1.149 151 Y CB -0.842 37.523 38.460 -0.159 0.000 0.976 151 Y HN 0.163 nan 8.280 nan 0.000 0.505 152 L N 0.589 121.245 121.223 -0.945 0.000 2.013 152 L HA -0.273 4.065 4.340 -0.004 0.000 0.212 152 L C 2.908 179.674 176.870 -0.174 0.000 1.073 152 L CA 1.645 56.144 54.840 -0.569 0.000 0.753 152 L CB -0.975 40.743 42.059 -0.568 0.000 0.890 152 L HN 0.554 nan 8.230 nan 0.000 0.432 153 A N -0.555 122.210 122.820 -0.092 0.000 1.978 153 A HA -0.243 4.075 4.320 -0.004 0.000 0.220 153 A C 1.838 179.457 177.584 0.059 0.000 1.170 153 A CA 2.025 54.106 52.037 0.074 0.000 0.636 153 A CB -0.436 18.702 19.000 0.232 0.000 0.810 153 A HN 0.433 nan 8.150 nan 0.000 0.448 154 D N -0.221 120.192 120.400 0.021 0.000 2.162 154 D HA -0.029 4.608 4.640 -0.004 0.000 0.203 154 D C 1.878 178.216 176.300 0.064 0.000 0.967 154 D CA 0.836 54.864 54.000 0.046 0.000 0.840 154 D CB -0.262 40.561 40.800 0.038 0.000 0.972 154 D HN 0.522 nan 8.370 nan 0.000 0.482 155 I N 0.742 121.349 120.570 0.062 0.000 2.179 155 I HA -0.236 3.932 4.170 -0.004 0.000 0.242 155 I C 2.304 178.470 176.117 0.081 0.000 1.088 155 I CA 0.861 62.211 61.300 0.083 0.000 1.357 155 I CB -0.147 37.902 38.000 0.081 0.000 1.051 155 I HN -0.050 nan 8.210 nan 0.000 0.409 156 L N -0.016 121.254 121.223 0.079 0.000 2.217 156 L HA -0.186 4.151 4.340 -0.004 0.000 0.211 156 L C 2.566 179.539 176.870 0.171 0.000 1.107 156 L CA 0.700 55.642 54.840 0.170 0.000 0.783 156 L CB -0.587 41.599 42.059 0.211 0.000 0.919 156 L HN 0.273 nan 8.230 nan 0.000 0.442 157 Q N 0.799 120.672 119.800 0.122 0.000 2.152 157 Q HA -0.226 4.112 4.340 -0.004 0.000 0.206 157 Q C 2.092 178.135 176.000 0.071 0.000 0.985 157 Q CA 2.471 58.330 55.803 0.093 0.000 0.863 157 Q CB -0.380 28.404 28.738 0.077 0.000 0.904 157 Q HN 0.530 nan 8.270 nan 0.000 0.422 158 T N -3.634 110.967 114.554 0.079 0.000 3.113 158 T HA 0.113 4.461 4.350 -0.004 0.000 0.256 158 T C 1.389 176.130 174.700 0.068 0.000 1.131 158 T CA 0.668 62.811 62.100 0.073 0.000 1.074 158 T CB 0.140 69.063 68.868 0.092 0.000 0.944 158 T HN 0.074 nan 8.240 nan 0.000 0.516 159 V N 0.028 119.980 119.914 0.063 0.000 2.599 159 V HA 0.477 4.595 4.120 -0.004 0.000 0.237 159 V C 0.561 176.579 176.094 -0.127 0.000 1.081 159 V CA 0.231 62.546 62.300 0.025 0.000 1.107 159 V CB 0.306 32.190 31.823 0.101 0.000 0.808 159 V HN 0.455 nan 8.190 nan 0.000 0.486 160 L N 2.940 124.041 121.223 -0.204 0.000 2.481 160 L HA 0.521 4.859 4.340 -0.004 0.000 0.255 160 L C -2.698 174.087 176.870 -0.142 0.000 1.192 160 L CA -1.757 52.839 54.840 -0.407 0.000 0.924 160 L CB 1.369 42.705 42.059 -1.205 0.000 1.179 160 L HN 0.075 nan 8.230 nan 0.000 0.491 161 P HA 0.124 nan 4.420 nan 0.000 0.269 161 P C -0.993 176.390 177.300 0.138 0.000 1.215 161 P CA 0.032 63.170 63.100 0.064 0.000 0.780 161 P CB 0.879 32.603 31.700 0.039 0.000 0.898 162 D N 0.367 120.824 120.400 0.095 0.000 2.193 162 D HA 0.364 5.001 4.640 -0.004 0.000 0.249 162 D C -0.467 175.874 176.300 0.069 0.000 1.034 162 D CA -0.241 53.794 54.000 0.058 0.000 0.902 162 D CB 1.894 42.704 40.800 0.015 0.000 1.182 162 D HN 0.025 nan 8.370 nan 0.000 0.436 163 V N 0.815 120.772 119.914 0.072 0.000 2.540 163 V HA 0.652 4.769 4.120 -0.004 0.000 0.302 163 V C -0.269 175.866 176.094 0.068 0.000 1.035 163 V CA -0.795 61.559 62.300 0.089 0.000 0.873 163 V CB 1.631 33.549 31.823 0.159 0.000 0.992 163 V HN 0.686 nan 8.190 nan 0.000 0.428 164 A N 4.865 127.718 122.820 0.055 0.000 2.335 164 A HA 0.633 4.951 4.320 -0.004 0.000 0.304 164 A C -0.865 176.852 177.584 0.222 0.000 1.118 164 A CA -0.548 51.545 52.037 0.094 0.000 0.757 164 A CB 1.107 20.144 19.000 0.062 0.000 1.188 164 A HN 0.945 nan 8.150 nan 0.000 0.460 165 W N 4.485 125.798 121.300 0.021 0.000 2.218 165 W HA 0.395 5.053 4.660 -0.004 0.000 0.326 165 W C -1.175 175.333 176.519 -0.018 0.000 1.276 165 W CA 0.621 58.007 57.345 0.068 0.000 1.210 165 W CB 0.459 29.937 29.460 0.029 0.000 1.143 165 W HN 0.682 nan 8.180 nan 0.000 0.563 166 H N 4.431 123.001 119.070 -0.832 0.000 2.759 166 H HA 0.090 4.643 4.556 -0.004 0.000 0.354 166 H C 0.234 175.093 175.328 -0.782 0.000 1.074 166 H CA -0.586 55.152 56.048 -0.518 0.000 1.226 166 H CB 1.896 31.483 29.762 -0.291 0.000 1.648 166 H HN 0.466 nan 8.280 nan 0.000 0.529 167 N N 0.998 119.627 118.700 -0.119 0.000 2.381 167 N HA -0.121 4.617 4.740 -0.004 0.000 0.182 167 N C 0.171 175.682 175.510 0.002 0.000 1.025 167 N CA 0.633 53.733 53.050 0.083 0.000 0.888 167 N CB 0.383 39.008 38.487 0.231 0.000 0.965 167 N HN 0.376 nan 8.380 nan 0.000 0.438 168 N N 0.428 119.114 118.700 -0.025 0.000 2.519 168 N HA 0.130 4.867 4.740 -0.004 0.000 0.286 168 N C -0.622 174.846 175.510 -0.069 0.000 1.079 168 N CA -0.286 52.752 53.050 -0.020 0.000 0.878 168 N CB 1.322 39.835 38.487 0.043 0.000 1.375 168 N HN -0.062 nan 8.380 nan 0.000 0.514 169 I N 3.981 124.468 120.570 -0.138 0.000 3.793 169 I HA 0.193 4.361 4.170 -0.004 0.000 0.315 169 I C 1.933 177.942 176.117 -0.181 0.000 1.275 169 I CA 0.363 61.520 61.300 -0.237 0.000 1.214 169 I CB -0.016 37.818 38.000 -0.277 0.000 1.018 169 I HN 0.476 nan 8.210 nan 0.000 0.439 170 R N 0.279 120.751 120.500 -0.048 0.000 2.081 170 R HA -0.098 4.240 4.340 -0.004 0.000 0.235 170 R C 2.336 178.646 176.300 0.016 0.000 1.131 170 R CA 1.487 57.616 56.100 0.048 0.000 0.960 170 R CB -0.500 29.936 30.300 0.226 0.000 0.856 170 R HN 0.432 nan 8.270 nan 0.000 0.436 171 A N 1.083 123.871 122.820 -0.053 0.000 1.933 171 A HA -0.172 4.146 4.320 -0.004 0.000 0.218 171 A C 1.804 179.282 177.584 -0.176 0.000 1.175 171 A CA 1.385 53.316 52.037 -0.177 0.000 0.628 171 A CB -0.233 18.735 19.000 -0.052 0.000 0.814 171 A HN 0.167 nan 8.150 nan 0.000 0.444 172 E N 0.132 120.172 120.200 -0.267 0.000 2.152 172 E HA -0.081 4.267 4.350 -0.004 0.000 0.192 172 E C 2.062 178.508 176.600 -0.258 0.000 0.983 172 E CA 0.657 56.840 56.400 -0.362 0.000 0.818 172 E CB -0.422 28.905 29.700 -0.622 0.000 0.758 172 E HN 0.695 nan 8.360 nan 0.000 0.467 173 L N -1.008 120.062 121.223 -0.256 0.000 2.012 173 L HA -0.164 4.174 4.340 -0.004 0.000 0.210 173 L C 2.398 179.072 176.870 -0.326 0.000 1.073 173 L CA 1.431 56.078 54.840 -0.321 0.000 0.748 173 L CB -0.586 41.224 42.059 -0.415 0.000 0.891 173 L HN 0.203 nan 8.230 nan 0.000 0.431 174 W N 0.053 121.237 121.300 -0.194 0.000 2.388 174 W HA -0.102 4.556 4.660 -0.004 0.000 0.294 174 W C 2.889 179.347 176.519 -0.102 0.000 1.212 174 W CA 0.780 58.040 57.345 -0.141 0.000 1.271 174 W CB -0.194 29.125 29.460 -0.234 0.000 1.126 174 W HN 0.042 nan 8.180 nan 0.000 0.535 175 R N 0.907 121.444 120.500 0.063 0.000 2.075 175 R HA -0.142 4.196 4.340 -0.004 0.000 0.232 175 R C 2.280 178.646 176.300 0.110 0.000 1.126 175 R CA 1.223 57.343 56.100 0.034 0.000 0.963 175 R CB -0.280 29.936 30.300 -0.140 0.000 0.858 175 R HN -0.125 nan 8.270 nan 0.000 0.435 176 K N 0.743 121.171 120.400 0.045 0.000 2.097 176 K HA -0.126 4.192 4.320 -0.004 0.000 0.205 176 K C 2.075 178.698 176.600 0.038 0.000 1.050 176 K CA 0.840 57.169 56.287 0.071 0.000 0.938 176 K CB -0.345 32.159 32.500 0.005 0.000 0.718 176 K HN 0.178 nan 8.250 nan 0.000 0.442 177 L N 1.153 122.367 121.223 -0.014 0.000 2.043 177 L HA -0.208 4.130 4.340 -0.004 0.000 0.212 177 L C 2.208 179.128 176.870 0.082 0.000 1.075 177 L CA 2.186 57.024 54.840 -0.004 0.000 0.752 177 L CB -0.634 41.373 42.059 -0.087 0.000 0.891 177 L HN 0.157 nan 8.230 nan 0.000 0.432 178 A N -1.277 121.620 122.820 0.129 0.000 1.908 178 A HA -0.182 4.136 4.320 -0.004 0.000 0.218 178 A C 2.257 179.901 177.584 0.101 0.000 1.181 178 A CA 2.165 54.283 52.037 0.134 0.000 0.627 178 A CB -1.134 17.957 19.000 0.152 0.000 0.818 178 A HN 0.330 nan 8.150 nan 0.000 0.445 179 V N 0.496 120.469 119.914 0.099 0.000 2.307 179 V HA -0.276 3.841 4.120 -0.004 0.000 0.245 179 V C 2.112 178.222 176.094 0.027 0.000 1.045 179 V CA 2.350 64.677 62.300 0.045 0.000 1.024 179 V CB -1.108 30.724 31.823 0.015 0.000 0.651 179 V HN 0.666 nan 8.190 nan 0.000 0.449 180 N N -1.012 117.710 118.700 0.035 0.000 2.331 180 N HA -0.142 4.596 4.740 -0.004 0.000 0.180 180 N C 1.684 177.214 175.510 0.034 0.000 1.019 180 N CA 1.357 54.424 53.050 0.029 0.000 0.881 180 N CB -0.303 38.203 38.487 0.032 0.000 0.972 180 N HN 0.382 nan 8.380 nan 0.000 0.435 181 C N -0.300 119.031 119.300 0.051 0.000 2.432 181 C HA 0.015 4.472 4.460 -0.004 0.000 0.280 181 C C 2.518 177.523 174.990 0.025 0.000 1.353 181 C CA 0.358 59.409 59.018 0.055 0.000 1.766 181 C CB -0.722 27.067 27.740 0.083 0.000 1.924 181 C HN 0.275 nan 8.230 nan 0.000 0.509 182 V N 0.427 120.352 119.914 0.019 0.000 2.341 182 V HA -0.060 4.058 4.120 -0.004 0.000 0.240 182 V C 2.107 178.181 176.094 -0.033 0.000 1.035 182 V CA 1.645 63.943 62.300 -0.003 0.000 1.033 182 V CB -0.455 31.379 31.823 0.018 0.000 0.678 182 V HN 0.423 nan 8.190 nan 0.000 0.464 183 I N 0.717 121.277 120.570 -0.017 0.000 2.286 183 I HA -0.171 3.997 4.170 -0.004 0.000 0.245 183 I C 2.268 178.361 176.117 -0.040 0.000 1.104 183 I CA 1.470 62.757 61.300 -0.022 0.000 1.397 183 I CB -0.445 37.548 38.000 -0.010 0.000 1.072 183 I HN 0.362 nan 8.210 nan 0.000 0.417 184 N N 1.102 119.784 118.700 -0.028 0.000 2.062 184 N HA -0.106 4.632 4.740 -0.004 0.000 0.191 184 N C -0.913 174.557 175.510 -0.067 0.000 1.042 184 N CA 1.440 54.474 53.050 -0.027 0.000 0.845 184 N CB -1.677 36.812 38.487 0.002 0.000 1.024 184 N HN 0.260 nan 8.380 nan 0.000 0.424 185 P HA -0.077 nan 4.420 nan 0.000 0.219 185 P C 1.367 178.505 177.300 -0.270 0.000 1.150 185 P CA 1.038 64.053 63.100 -0.142 0.000 0.814 185 P CB 0.092 31.724 31.700 -0.114 0.000 0.787 186 L N -0.055 120.962 121.223 -0.343 0.000 2.056 186 L HA -0.113 4.225 4.340 -0.004 0.000 0.207 186 L C 2.829 179.414 176.870 -0.475 0.000 1.078 186 L CA 2.391 56.831 54.840 -0.666 0.000 0.749 186 L CB -1.719 39.951 42.059 -0.649 0.000 0.901 186 L HN 0.122 nan 8.230 nan 0.000 0.433 187 T N -2.520 111.932 114.554 -0.170 0.000 2.821 187 T HA -0.101 4.247 4.350 -0.004 0.000 0.267 187 T C 1.958 176.639 174.700 -0.031 0.000 1.046 187 T CA 0.891 62.977 62.100 -0.022 0.000 1.139 187 T CB -0.365 68.514 68.868 0.017 0.000 0.871 187 T HN 0.297 nan 8.240 nan 0.000 0.454 188 A N 1.496 124.269 122.820 -0.079 0.000 1.902 188 A HA 0.106 4.424 4.320 -0.004 0.000 0.217 188 A C 2.364 179.910 177.584 -0.064 0.000 1.181 188 A CA 1.422 53.428 52.037 -0.052 0.000 0.623 188 A CB -0.800 18.163 19.000 -0.062 0.000 0.818 188 A HN 0.577 nan 8.150 nan 0.000 0.443 189 I N -2.319 118.146 120.570 -0.175 0.000 2.286 189 I HA -0.187 3.981 4.170 -0.004 0.000 0.245 189 I C 1.931 178.027 176.117 -0.036 0.000 1.104 189 I CA 0.709 61.895 61.300 -0.190 0.000 1.397 189 I CB -0.188 37.570 38.000 -0.403 0.000 1.072 189 I HN 0.465 nan 8.210 nan 0.000 0.417 190 W N 0.635 121.917 121.300 -0.030 0.000 3.256 190 W HA 0.140 4.799 4.660 -0.001 0.000 0.269 190 W C 0.866 177.385 176.519 -0.001 0.000 1.310 190 W CA -0.129 57.202 57.345 -0.025 0.000 1.673 190 W CB -1.397 28.026 29.460 -0.063 0.000 1.115 190 W HN 0.256 nan 8.180 nan 0.000 0.686 191 N N 0.526 119.336 118.700 0.184 0.000 2.725 191 N HA -0.212 4.526 4.740 -0.004 0.000 0.251 191 N C -0.580 175.006 175.510 0.127 0.000 1.031 191 N CA 1.209 54.333 53.050 0.123 0.000 0.720 191 N CB -1.421 37.127 38.487 0.102 0.000 0.930 191 N HN 0.154 nan 8.380 nan 0.000 0.543 192 C N -2.142 117.248 119.300 0.149 0.000 2.707 192 C HA 0.891 5.349 4.460 -0.004 0.000 0.313 192 C C -2.362 172.692 174.990 0.106 0.000 1.209 192 C CA -2.041 57.060 59.018 0.139 0.000 1.635 192 C CB 1.624 29.482 27.740 0.196 0.000 2.206 192 C HN 0.287 nan 8.230 nan 0.000 0.485 193 P HA 0.222 nan 4.420 nan 0.000 0.272 193 P C 0.403 177.746 177.300 0.071 0.000 1.230 193 P CA 0.142 63.281 63.100 0.064 0.000 0.788 193 P CB 0.618 32.348 31.700 0.049 0.000 0.949 194 N N 1.026 119.755 118.700 0.049 0.000 2.137 194 N HA -0.138 4.600 4.740 -0.004 0.000 0.190 194 N C 1.985 177.521 175.510 0.043 0.000 1.017 194 N CA 1.992 55.069 53.050 0.044 0.000 0.859 194 N CB -1.138 37.359 38.487 0.017 0.000 1.002 194 N HN 0.639 nan 8.380 nan 0.000 0.428 195 G N 0.343 109.158 108.800 0.025 0.000 2.471 195 G HA2 -0.244 3.714 3.960 -0.004 0.000 0.219 195 G HA3 -0.244 3.714 3.960 -0.004 0.000 0.219 195 G C 1.461 176.348 174.900 -0.022 0.000 1.125 195 G CA 0.731 45.826 45.100 -0.008 0.000 0.775 195 G HN 0.378 nan 8.290 nan 0.000 0.548 196 E N 0.297 120.530 120.200 0.055 0.000 2.204 196 E HA -0.080 4.268 4.350 -0.004 0.000 0.195 196 E C 2.091 178.806 176.600 0.193 0.000 0.990 196 E CA 0.450 56.925 56.400 0.124 0.000 0.821 196 E CB -0.365 29.447 29.700 0.188 0.000 0.750 196 E HN 0.248 nan 8.360 nan 0.000 0.477 197 L N 0.874 122.219 121.223 0.203 0.000 2.353 197 L HA -0.052 4.286 4.340 -0.004 0.000 0.220 197 L C 2.172 179.156 176.870 0.190 0.000 1.133 197 L CA 1.172 56.191 54.840 0.298 0.000 0.798 197 L CB -0.680 41.500 42.059 0.202 0.000 0.922 197 L HN 0.136 nan 8.230 nan 0.000 0.445 198 R N -0.707 119.778 120.500 -0.026 0.000 2.159 198 R HA -0.138 4.200 4.340 -0.004 0.000 0.237 198 R C 1.565 177.775 176.300 -0.152 0.000 1.131 198 R CA 0.903 56.921 56.100 -0.138 0.000 0.982 198 R CB -0.475 29.657 30.300 -0.279 0.000 0.868 198 R HN 0.522 nan 8.270 nan 0.000 0.453 199 H N -0.840 118.232 119.070 0.003 0.000 2.556 199 H HA 0.063 4.617 4.556 -0.003 0.000 0.268 199 H C 0.176 175.237 175.328 -0.445 0.000 0.996 199 H CA 0.566 56.481 56.048 -0.221 0.000 1.157 199 H CB 0.090 29.655 29.762 -0.328 0.000 1.355 199 H HN 0.275 nan 8.280 nan 0.000 0.597 200 H N 0.195 119.324 119.070 0.099 0.000 2.551 200 H HA 0.121 4.675 4.556 -0.003 0.000 0.238 200 H C -1.649 173.754 175.328 0.124 0.000 1.345 200 H CA -1.354 54.768 56.048 0.123 0.000 1.105 200 H CB 1.205 31.113 29.762 0.243 0.000 1.805 200 H HN 0.266 nan 8.280 nan 0.000 0.553 201 P HA -0.154 nan 4.420 nan 0.000 0.218 201 P C 1.446 178.810 177.300 0.107 0.000 1.149 201 P CA 1.041 64.203 63.100 0.104 0.000 0.817 201 P CB 0.582 32.317 31.700 0.058 0.000 0.785 202 Q N 0.111 119.977 119.800 0.110 0.000 2.083 202 Q HA -0.142 4.196 4.340 -0.004 0.000 0.198 202 Q C 2.198 178.271 176.000 0.123 0.000 0.969 202 Q CA 1.242 57.104 55.803 0.099 0.000 0.838 202 Q CB -0.721 28.067 28.738 0.083 0.000 0.900 202 Q HN 0.270 nan 8.270 nan 0.000 0.436 203 E N 1.326 121.636 120.200 0.182 0.000 2.077 203 E HA -0.112 4.236 4.350 -0.004 0.000 0.193 203 E C 1.929 178.613 176.600 0.139 0.000 0.989 203 E CA 0.928 57.443 56.400 0.190 0.000 0.800 203 E CB -0.327 29.565 29.700 0.320 0.000 0.746 203 E HN 0.337 nan 8.360 nan 0.000 0.452 204 I N -0.175 120.486 120.570 0.151 0.000 2.163 204 I HA -0.289 3.879 4.170 -0.004 0.000 0.243 204 I C 2.372 178.536 176.117 0.079 0.000 1.085 204 I CA 1.322 62.686 61.300 0.106 0.000 1.347 204 I CB -0.310 37.755 38.000 0.110 0.000 1.044 204 I HN 0.254 nan 8.210 nan 0.000 0.408 205 M N 0.427 120.074 119.600 0.078 0.000 2.086 205 M HA -0.218 4.260 4.480 -0.004 0.000 0.261 205 M C 2.260 178.592 176.300 0.054 0.000 1.067 205 M CA 1.836 57.172 55.300 0.060 0.000 1.116 205 M CB -0.524 32.109 32.600 0.055 0.000 1.348 205 M HN 0.082 nan 8.290 nan 0.000 0.407 206 Q N 0.106 119.942 119.800 0.061 0.000 2.061 206 Q HA -0.145 4.193 4.340 -0.004 0.000 0.204 206 Q C 2.251 178.279 176.000 0.047 0.000 0.984 206 Q CA 2.118 57.952 55.803 0.052 0.000 0.846 206 Q CB -0.849 27.924 28.738 0.059 0.000 0.902 206 Q HN 0.634 nan 8.270 nan 0.000 0.421 207 I N -0.235 120.366 120.570 0.051 0.000 2.226 207 I HA -0.297 3.871 4.170 -0.004 0.000 0.245 207 I C 2.440 178.586 176.117 0.049 0.000 1.100 207 I CA 0.833 62.160 61.300 0.045 0.000 1.374 207 I CB -0.401 37.623 38.000 0.039 0.000 1.057 207 I HN 0.135 nan 8.210 nan 0.000 0.413 208 C N 0.660 119.990 119.300 0.051 0.000 2.425 208 C HA -0.129 4.329 4.460 -0.004 0.000 0.277 208 C C 2.655 177.668 174.990 0.037 0.000 1.280 208 C CA 0.697 59.746 59.018 0.050 0.000 1.744 208 C CB -1.103 26.668 27.740 0.051 0.000 1.989 208 C HN 0.498 nan 8.230 nan 0.000 0.491 209 E N 0.740 120.959 120.200 0.032 0.000 2.085 209 E HA -0.223 4.125 4.350 -0.004 0.000 0.194 209 E C 2.081 178.692 176.600 0.019 0.000 0.994 209 E CA 1.353 57.765 56.400 0.021 0.000 0.801 209 E CB -0.166 29.547 29.700 0.022 0.000 0.743 209 E HN 0.692 nan 8.360 nan 0.000 0.453 210 E N 0.129 120.345 120.200 0.028 0.000 2.072 210 E HA -0.131 4.217 4.350 -0.004 0.000 0.190 210 E C 2.231 178.854 176.600 0.037 0.000 0.982 210 E CA 0.986 57.403 56.400 0.028 0.000 0.803 210 E CB 0.115 29.834 29.700 0.031 0.000 0.755 210 E HN 0.073 nan 8.360 nan 0.000 0.453 211 V N 1.505 121.452 119.914 0.055 0.000 2.358 211 V HA -0.246 3.872 4.120 -0.004 0.000 0.246 211 V C 2.353 178.478 176.094 0.052 0.000 1.047 211 V CA 1.774 64.125 62.300 0.085 0.000 1.035 211 V CB -0.701 31.189 31.823 0.111 0.000 0.658 211 V HN 0.296 nan 8.190 nan 0.000 0.452 212 A N 0.188 123.020 122.820 0.020 0.000 1.908 212 A HA -0.149 4.169 4.320 -0.004 0.000 0.218 212 A C 2.438 179.991 177.584 -0.051 0.000 1.181 212 A CA 2.143 54.165 52.037 -0.026 0.000 0.627 212 A CB -0.808 18.171 19.000 -0.036 0.000 0.818 212 A HN 0.577 nan 8.150 nan 0.000 0.445 213 A N -0.639 122.162 122.820 -0.031 0.000 1.940 213 A HA -0.009 4.309 4.320 -0.004 0.000 0.219 213 A C 2.221 179.771 177.584 -0.058 0.000 1.176 213 A CA 1.871 53.883 52.037 -0.041 0.000 0.631 213 A CB -0.826 18.162 19.000 -0.019 0.000 0.814 213 A HN 0.405 nan 8.150 nan 0.000 0.446 214 V N 0.075 119.971 119.914 -0.030 0.000 2.379 214 V HA -0.219 3.899 4.120 -0.004 0.000 0.245 214 V C 2.386 178.377 176.094 -0.172 0.000 1.044 214 V CA 1.826 64.108 62.300 -0.029 0.000 1.036 214 V CB -0.653 31.213 31.823 0.073 0.000 0.664 214 V HN 0.570 nan 8.190 nan 0.000 0.453 215 I N -0.354 120.096 120.570 -0.200 0.000 2.286 215 I HA -0.196 3.972 4.170 -0.004 0.000 0.248 215 I C 2.703 178.642 176.117 -0.296 0.000 1.115 215 I CA 1.323 62.393 61.300 -0.383 0.000 1.392 215 I CB -0.398 37.460 38.000 -0.237 0.000 1.065 215 I HN 0.335 nan 8.210 nan 0.000 0.418 216 E N 1.389 121.471 120.200 -0.196 0.000 2.033 216 E HA -0.229 4.119 4.350 -0.004 0.000 0.199 216 E C 2.248 178.720 176.600 -0.213 0.000 1.011 216 E CA 1.398 57.704 56.400 -0.157 0.000 0.815 216 E CB -0.110 29.522 29.700 -0.113 0.000 0.755 216 E HN 0.344 nan 8.360 nan 0.000 0.451 217 R N 0.668 121.002 120.500 -0.275 0.000 2.249 217 R HA -0.096 4.241 4.340 -0.004 0.000 0.230 217 R C 1.653 177.670 176.300 -0.472 0.000 1.121 217 R CA 0.565 56.404 56.100 -0.434 0.000 0.997 217 R CB -0.162 29.735 30.300 -0.672 0.000 0.867 217 R HN 0.239 nan 8.270 nan 0.000 0.465 218 E N -0.270 119.709 120.200 -0.369 0.000 2.489 218 E HA 0.060 4.408 4.350 -0.004 0.000 0.193 218 E C 0.735 177.168 176.600 -0.278 0.000 1.057 218 E CA 0.432 56.658 56.400 -0.291 0.000 0.866 218 E CB 0.279 29.662 29.700 -0.529 0.000 0.916 218 E HN 0.448 nan 8.360 nan 0.000 0.500 219 G N 2.279 110.905 108.800 -0.291 0.000 2.248 219 G HA2 -0.207 3.751 3.960 -0.004 0.000 0.263 219 G HA3 -0.207 3.751 3.960 -0.004 0.000 0.263 219 G C -0.195 174.386 174.900 -0.531 0.000 1.082 219 G CA 0.006 44.912 45.100 -0.324 0.000 0.863 219 G HN 0.308 nan 8.290 nan 0.000 0.495 220 H N -1.162 117.796 119.070 -0.187 0.000 2.690 220 H HA 0.494 5.048 4.556 -0.003 0.000 0.368 220 H C -0.484 174.802 175.328 -0.069 0.000 1.150 220 H CA -0.729 55.241 56.048 -0.129 0.000 1.174 220 H CB 1.975 31.615 29.762 -0.203 0.000 1.684 220 H HN 0.348 nan 8.280 nan 0.000 0.538 221 H N 0.667 119.742 119.070 0.009 0.000 2.489 221 H HA 0.405 4.959 4.556 -0.003 0.000 0.322 221 H C -0.425 174.900 175.328 -0.005 0.000 1.091 221 H CA 0.222 56.260 56.048 -0.018 0.000 1.291 221 H CB 1.109 30.857 29.762 -0.024 0.000 1.436 221 H HN 0.656 nan 8.280 nan 0.000 0.480 222 T N 2.406 116.634 114.554 -0.544 0.000 2.711 222 T HA 0.540 4.888 4.350 -0.004 0.000 0.302 222 T C -1.400 173.058 174.700 -0.404 0.000 1.373 222 T CA -0.248 61.639 62.100 -0.356 0.000 1.000 222 T CB 0.442 69.220 68.868 -0.150 0.000 1.483 222 T HN 0.742 nan 8.240 nan 0.000 0.499 223 S N 0.324 115.902 115.700 -0.203 0.000 2.627 223 S HA 0.777 5.245 4.470 -0.004 0.000 0.283 223 S C 1.373 175.939 174.600 -0.057 0.000 1.127 223 S CA -0.099 58.024 58.200 -0.129 0.000 0.863 223 S CB 1.215 64.364 63.200 -0.085 0.000 1.121 223 S HN 1.198 nan 8.310 nan 0.000 0.479 224 A N 1.029 123.831 122.820 -0.031 0.000 1.902 224 A HA -0.039 4.279 4.320 -0.004 0.000 0.217 224 A C 1.828 179.421 177.584 0.015 0.000 1.181 224 A CA 1.990 54.027 52.037 -0.000 0.000 0.623 224 A CB -1.283 17.721 19.000 0.006 0.000 0.818 224 A HN 0.896 nan 8.150 nan 0.000 0.443 225 E N 0.457 120.664 120.200 0.012 0.000 2.077 225 E HA -0.154 4.194 4.350 -0.004 0.000 0.193 225 E C 1.593 178.212 176.600 0.032 0.000 0.989 225 E CA 1.409 57.822 56.400 0.023 0.000 0.800 225 E CB -0.265 29.447 29.700 0.019 0.000 0.746 225 E HN 0.564 nan 8.360 nan 0.000 0.452 226 D N 0.024 120.436 120.400 0.020 0.000 2.117 226 D HA -0.124 4.514 4.640 -0.004 0.000 0.197 226 D C 1.963 178.301 176.300 0.063 0.000 0.987 226 D CA 0.781 54.799 54.000 0.029 0.000 0.829 226 D CB -0.190 40.608 40.800 -0.004 0.000 0.961 226 D HN 0.146 nan 8.370 nan 0.000 0.460 227 L N 0.338 121.595 121.223 0.056 0.000 1.994 227 L HA -0.134 4.204 4.340 -0.004 0.000 0.208 227 L C 2.669 179.607 176.870 0.114 0.000 1.071 227 L CA 0.909 55.806 54.840 0.096 0.000 0.745 227 L CB -0.422 41.680 42.059 0.071 0.000 0.892 227 L HN 0.006 nan 8.230 nan 0.000 0.431 228 R N 0.663 121.209 120.500 0.077 0.000 2.113 228 R HA -0.225 4.113 4.340 -0.004 0.000 0.244 228 R C 1.792 178.134 176.300 0.071 0.000 1.142 228 R CA 2.397 58.538 56.100 0.067 0.000 0.953 228 R CB -0.617 29.715 30.300 0.053 0.000 0.860 228 R HN 0.387 nan 8.270 nan 0.000 0.438 229 D N -0.524 119.925 120.400 0.081 0.000 2.104 229 D HA -0.205 4.433 4.640 -0.004 0.000 0.194 229 D C 1.749 178.124 176.300 0.126 0.000 0.994 229 D CA 1.230 55.282 54.000 0.087 0.000 0.830 229 D CB -0.670 40.182 40.800 0.087 0.000 0.959 229 D HN 0.272 nan 8.370 nan 0.000 0.452 230 Y N 1.700 122.011 120.300 0.018 0.000 2.165 230 Y HA -0.216 4.333 4.550 -0.003 0.000 0.286 230 Y C 2.298 178.211 175.900 0.022 0.000 1.155 230 Y CA 0.823 58.935 58.100 0.019 0.000 1.164 230 Y CB -0.508 37.961 38.460 0.016 0.000 0.978 230 Y HN -0.197 nan 8.280 nan 0.000 0.513 231 V N -0.167 119.726 119.914 -0.035 0.000 2.332 231 V HA -0.374 3.744 4.120 -0.004 0.000 0.248 231 V C 2.404 178.435 176.094 -0.106 0.000 1.055 231 V CA 2.009 64.246 62.300 -0.105 0.000 1.038 231 V CB -0.705 31.117 31.823 -0.002 0.000 0.651 231 V HN 0.362 nan 8.190 nan 0.000 0.450 232 M N -0.340 119.234 119.600 -0.044 0.000 2.108 232 M HA -0.219 4.259 4.480 -0.004 0.000 0.261 232 M C 2.217 178.478 176.300 -0.064 0.000 1.066 232 M CA 1.723 57.002 55.300 -0.034 0.000 1.107 232 M CB -1.438 31.160 32.600 -0.002 0.000 1.356 232 M HN 0.535 nan 8.290 nan 0.000 0.406 233 Q N 0.166 119.917 119.800 -0.082 0.000 2.061 233 Q HA -0.141 4.197 4.340 -0.004 0.000 0.204 233 Q C 1.930 177.836 176.000 -0.156 0.000 0.984 233 Q CA 1.965 57.714 55.803 -0.090 0.000 0.846 233 Q CB 0.044 28.760 28.738 -0.035 0.000 0.902 233 Q HN 0.335 nan 8.270 nan 0.000 0.421 234 V N 0.902 120.644 119.914 -0.287 0.000 2.358 234 V HA -0.264 3.854 4.120 -0.004 0.000 0.246 234 V C 2.307 178.323 176.094 -0.130 0.000 1.047 234 V CA 1.627 63.779 62.300 -0.247 0.000 1.035 234 V CB -0.495 31.119 31.823 -0.348 0.000 0.658 234 V HN 0.393 nan 8.190 nan 0.000 0.452 235 I N 0.198 120.705 120.570 -0.105 0.000 2.127 235 I HA -0.252 3.916 4.170 -0.004 0.000 0.241 235 I C 2.351 178.437 176.117 -0.051 0.000 1.075 235 I CA 1.760 63.026 61.300 -0.057 0.000 1.334 235 I CB -0.506 37.473 38.000 -0.035 0.000 1.040 235 I HN 0.313 nan 8.210 nan 0.000 0.405 236 D N 1.040 121.408 120.400 -0.054 0.000 2.104 236 D HA -0.171 4.467 4.640 -0.004 0.000 0.194 236 D C 2.218 178.490 176.300 -0.046 0.000 0.994 236 D CA 1.683 55.656 54.000 -0.045 0.000 0.830 236 D CB -0.268 40.508 40.800 -0.039 0.000 0.959 236 D HN 0.372 nan 8.370 nan 0.000 0.452 237 A N 0.165 122.951 122.820 -0.056 0.000 2.015 237 A HA -0.086 4.232 4.320 -0.004 0.000 0.219 237 A C 1.946 179.496 177.584 -0.056 0.000 1.163 237 A CA 2.021 54.023 52.037 -0.059 0.000 0.646 237 A CB -0.379 18.580 19.000 -0.068 0.000 0.806 237 A HN 0.350 nan 8.150 nan 0.000 0.448 238 T N -4.601 109.924 114.554 -0.049 0.000 3.228 238 T HA 0.575 4.923 4.350 -0.004 0.000 0.278 238 T C 1.304 175.992 174.700 -0.020 0.000 1.014 238 T CA 0.685 62.765 62.100 -0.033 0.000 0.904 238 T CB 0.309 69.162 68.868 -0.026 0.000 1.110 238 T HN 0.450 nan 8.240 nan 0.000 0.541 239 A N 2.240 125.046 122.820 -0.024 0.000 1.997 239 A HA -0.127 4.191 4.320 -0.004 0.000 0.221 239 A C 2.159 179.741 177.584 -0.002 0.000 1.172 239 A CA 1.358 53.386 52.037 -0.015 0.000 0.645 239 A CB -0.326 18.661 19.000 -0.022 0.000 0.813 239 A HN 0.525 nan 8.150 nan 0.000 0.454 240 E N -0.203 119.994 120.200 -0.004 0.000 2.474 240 E HA 0.051 4.399 4.350 -0.004 0.000 0.195 240 E C -0.174 176.432 176.600 0.011 0.000 1.039 240 E CA -0.266 56.136 56.400 0.003 0.000 0.881 240 E CB -0.302 29.395 29.700 -0.004 0.000 0.970 240 E HN 0.531 nan 8.360 nan 0.000 0.486 241 N N 1.168 119.875 118.700 0.012 0.000 2.530 241 N HA 0.066 4.804 4.740 -0.004 0.000 0.277 241 N C -0.488 175.038 175.510 0.027 0.000 1.168 241 N CA -0.301 52.762 53.050 0.021 0.000 0.979 241 N CB 0.607 39.107 38.487 0.023 0.000 1.141 241 N HN -0.160 nan 8.380 nan 0.000 0.459 242 I N 2.023 122.612 120.570 0.030 0.000 2.337 242 I HA 0.088 4.256 4.170 -0.004 0.000 0.291 242 I C 0.903 177.039 176.117 0.031 0.000 1.046 242 I CA -0.378 60.942 61.300 0.032 0.000 1.324 242 I CB -0.306 37.712 38.000 0.030 0.000 1.409 242 I HN 0.552 nan 8.210 nan 0.000 0.494 243 S N 4.311 120.028 115.700 0.029 0.000 2.576 243 S HA 0.040 4.508 4.470 -0.004 0.000 0.272 243 S C 1.412 176.030 174.600 0.029 0.000 1.352 243 S CA 0.044 58.260 58.200 0.027 0.000 1.021 243 S CB 0.774 63.985 63.200 0.018 0.000 0.887 243 S HN 0.707 nan 8.310 nan 0.000 0.542 244 S N 2.416 118.136 115.700 0.034 0.000 2.399 244 S HA -0.215 4.253 4.470 -0.004 0.000 0.231 244 S C 1.780 176.403 174.600 0.038 0.000 1.022 244 S CA 1.274 59.497 58.200 0.038 0.000 0.983 244 S CB -0.742 62.485 63.200 0.044 0.000 0.803 244 S HN 0.795 nan 8.310 nan 0.000 0.480 245 M N 0.327 119.945 119.600 0.030 0.000 2.200 245 M HA 0.119 4.597 4.480 -0.004 0.000 0.265 245 M C 2.011 178.324 176.300 0.021 0.000 1.066 245 M CA 1.095 56.410 55.300 0.024 0.000 1.127 245 M CB -0.169 32.435 32.600 0.007 0.000 1.379 245 M HN 0.410 nan 8.290 nan 0.000 0.420 246 L N 0.615 121.848 121.223 0.017 0.000 2.141 246 L HA -0.147 4.191 4.340 -0.004 0.000 0.209 246 L C 2.081 178.963 176.870 0.019 0.000 1.094 246 L CA 1.851 56.703 54.840 0.020 0.000 0.763 246 L CB -0.659 41.414 42.059 0.023 0.000 0.908 246 L HN 0.389 nan 8.230 nan 0.000 0.437 247 Q N -0.750 119.063 119.800 0.021 0.000 2.119 247 Q HA -0.191 4.147 4.340 -0.004 0.000 0.201 247 Q C 1.722 177.725 176.000 0.006 0.000 0.972 247 Q CA 1.597 57.409 55.803 0.015 0.000 0.847 247 Q CB -0.134 28.617 28.738 0.023 0.000 0.903 247 Q HN 0.541 nan 8.270 nan 0.000 0.433 248 D N 0.614 121.028 120.400 0.025 0.000 2.097 248 D HA -0.136 4.502 4.640 -0.004 0.000 0.195 248 D C 1.904 178.193 176.300 -0.018 0.000 0.989 248 D CA 0.839 54.859 54.000 0.033 0.000 0.827 248 D CB -0.074 40.777 40.800 0.084 0.000 0.966 248 D HN 0.150 nan 8.370 nan 0.000 0.456 249 I N 1.108 121.691 120.570 0.022 0.000 2.151 249 I HA -0.252 3.916 4.170 -0.004 0.000 0.243 249 I C 2.350 178.392 176.117 -0.124 0.000 1.080 249 I CA 1.293 62.615 61.300 0.036 0.000 1.339 249 I CB -0.789 37.265 38.000 0.090 0.000 1.039 249 I HN 0.035 nan 8.210 nan 0.000 0.409 250 R N 0.533 120.988 120.500 -0.076 0.000 2.090 250 R HA 0.015 4.353 4.340 -0.004 0.000 0.228 250 R C 2.057 178.276 176.300 -0.135 0.000 1.110 250 R CA 1.221 57.271 56.100 -0.083 0.000 0.973 250 R CB -0.301 29.980 30.300 -0.031 0.000 0.869 250 R HN 0.327 nan 8.270 nan 0.000 0.440 251 A N 0.955 123.694 122.820 -0.134 0.000 2.238 251 A HA 0.119 4.437 4.320 -0.004 0.000 0.208 251 A C 0.734 178.174 177.584 -0.241 0.000 1.177 251 A CA 0.042 52.001 52.037 -0.130 0.000 0.804 251 A CB -0.337 18.628 19.000 -0.059 0.000 0.823 251 A HN 0.376 nan 8.150 nan 0.000 0.482 252 L N -0.794 120.118 121.223 -0.518 0.000 3.634 252 L HA -0.212 4.126 4.340 -0.004 0.000 0.423 252 L C -0.216 176.344 176.870 -0.517 0.000 1.253 252 L CA 0.164 54.367 54.840 -1.062 0.000 0.885 252 L CB -1.694 39.999 42.059 -0.608 0.000 1.789 252 L HN 0.401 nan 8.230 nan 0.000 0.904 253 R N -0.624 119.755 120.500 -0.201 0.000 2.668 253 R HA 0.470 4.808 4.340 -0.004 0.000 0.279 253 R C 0.162 176.654 176.300 0.320 0.000 0.976 253 R CA -1.212 54.977 56.100 0.149 0.000 0.978 253 R CB 0.762 31.165 30.300 0.172 0.000 1.133 253 R HN 0.075 nan 8.270 nan 0.000 0.484 254 H N 0.876 120.029 119.070 0.138 0.000 3.001 254 H HA -0.001 4.553 4.556 -0.003 0.000 0.334 254 H C 0.075 175.365 175.328 -0.064 0.000 1.034 254 H CA 0.609 56.568 56.048 -0.149 0.000 1.420 254 H CB 0.547 29.885 29.762 -0.706 0.000 1.405 254 H HN 0.645 nan 8.280 nan 0.000 0.593 255 T N 1.062 115.312 114.554 -0.507 0.000 2.884 255 T HA 0.217 4.565 4.350 -0.004 0.000 0.277 255 T C 0.719 175.199 174.700 -0.367 0.000 0.976 255 T CA -0.758 61.189 62.100 -0.254 0.000 0.956 255 T CB 0.868 69.647 68.868 -0.149 0.000 1.113 255 T HN 0.768 nan 8.240 nan 0.000 0.554 256 E N -0.277 119.920 120.200 -0.006 0.000 2.403 256 E HA 0.148 4.496 4.350 -0.004 0.000 0.188 256 E C 1.221 177.904 176.600 0.138 0.000 1.056 256 E CA -0.207 56.286 56.400 0.156 0.000 0.892 256 E CB -0.205 29.601 29.700 0.177 0.000 1.049 256 E HN 0.542 nan 8.360 nan 0.000 0.465 257 I N 1.772 122.343 120.570 0.001 0.000 2.335 257 I HA -0.273 3.894 4.170 -0.004 0.000 0.251 257 I C 1.342 177.605 176.117 0.243 0.000 1.129 257 I CA 1.524 62.864 61.300 0.067 0.000 1.402 257 I CB 0.089 38.026 38.000 -0.105 0.000 1.069 257 I HN 0.010 nan 8.210 nan 0.000 0.424 258 D N -0.710 119.828 120.400 0.230 0.000 2.264 258 D HA -0.173 4.465 4.640 -0.004 0.000 0.208 258 D C 1.567 177.896 176.300 0.048 0.000 0.966 258 D CA 1.366 55.494 54.000 0.214 0.000 0.864 258 D CB -0.150 40.712 40.800 0.104 0.000 0.933 258 D HN 0.455 nan 8.370 nan 0.000 0.499 259 Y N -0.304 120.088 120.300 0.153 0.000 2.462 259 Y HA 0.252 4.800 4.550 -0.004 0.000 0.261 259 Y C 1.750 177.696 175.900 0.076 0.000 1.146 259 Y CA -0.042 58.122 58.100 0.106 0.000 1.283 259 Y CB 0.481 38.969 38.460 0.048 0.000 1.090 259 Y HN -0.083 nan 8.280 nan 0.000 0.526 260 I N -1.172 119.537 120.570 0.232 0.000 5.171 260 I HA 0.011 4.179 4.170 -0.004 0.000 0.240 260 I C 1.190 177.422 176.117 0.192 0.000 0.879 260 I CA -0.086 61.316 61.300 0.169 0.000 2.192 260 I CB -0.254 37.825 38.000 0.130 0.000 1.482 260 I HN -0.191 nan 8.210 nan 0.000 0.484 261 N N 1.563 120.373 118.700 0.183 0.000 2.149 261 N HA -0.127 4.611 4.740 -0.004 0.000 0.188 261 N C 1.726 177.294 175.510 0.097 0.000 1.019 261 N CA 1.512 54.662 53.050 0.166 0.000 0.857 261 N CB -0.494 38.111 38.487 0.197 0.000 0.997 261 N HN 0.549 nan 8.380 nan 0.000 0.426 262 G N 0.082 108.977 108.800 0.158 0.000 2.440 262 G HA2 -0.290 3.668 3.960 -0.004 0.000 0.218 262 G HA3 -0.290 3.668 3.960 -0.004 0.000 0.218 262 G C 1.340 176.186 174.900 -0.090 0.000 1.154 262 G CA 0.475 45.506 45.100 -0.115 0.000 0.767 262 G HN 0.357 nan 8.290 nan 0.000 0.552 263 F N 0.820 120.711 119.950 -0.099 0.000 2.134 263 F HA 0.041 4.565 4.527 -0.004 0.000 0.299 263 F C 2.285 178.053 175.800 -0.052 0.000 1.097 263 F CA 1.273 59.213 58.000 -0.101 0.000 1.264 263 F CB -0.187 38.757 39.000 -0.094 0.000 1.001 263 F HN 0.114 nan 8.300 nan 0.000 0.479 264 L N -0.044 121.219 121.223 0.066 0.000 2.012 264 L HA -0.214 4.124 4.340 -0.004 0.000 0.210 264 L C 2.139 178.947 176.870 -0.104 0.000 1.073 264 L CA 1.528 56.385 54.840 0.029 0.000 0.748 264 L CB -0.848 41.286 42.059 0.125 0.000 0.891 264 L HN 0.154 nan 8.230 nan 0.000 0.431 265 L N -0.212 120.917 121.223 -0.157 0.000 2.013 265 L HA -0.257 4.081 4.340 -0.004 0.000 0.212 265 L C 2.735 179.461 176.870 -0.240 0.000 1.073 265 L CA 1.852 56.559 54.840 -0.222 0.000 0.753 265 L CB -0.907 40.925 42.059 -0.378 0.000 0.890 265 L HN 0.269 nan 8.230 nan 0.000 0.432 266 R N -1.438 118.886 120.500 -0.294 0.000 2.115 266 R HA -0.085 4.253 4.340 -0.004 0.000 0.230 266 R C 2.238 178.348 176.300 -0.317 0.000 1.111 266 R CA 0.658 56.580 56.100 -0.296 0.000 0.976 266 R CB -0.173 29.940 30.300 -0.312 0.000 0.870 266 R HN 0.248 nan 8.270 nan 0.000 0.445 267 R N 0.330 120.609 120.500 -0.369 0.000 2.093 267 R HA 0.072 4.410 4.340 -0.004 0.000 0.224 267 R C 2.067 178.264 176.300 -0.172 0.000 1.101 267 R CA 1.242 57.169 56.100 -0.288 0.000 0.979 267 R CB -0.763 29.438 30.300 -0.165 0.000 0.877 267 R HN 0.201 nan 8.270 nan 0.000 0.441 268 A N 1.139 123.898 122.820 -0.102 0.000 1.898 268 A HA -0.114 4.204 4.320 -0.004 0.000 0.216 268 A C 2.277 179.815 177.584 -0.077 0.000 1.181 268 A CA 1.018 53.032 52.037 -0.038 0.000 0.620 268 A CB -0.362 18.616 19.000 -0.036 0.000 0.819 268 A HN 0.104 nan 8.150 nan 0.000 0.442 269 R N -0.379 120.042 120.500 -0.132 0.000 2.073 269 R HA -0.141 4.196 4.340 -0.004 0.000 0.234 269 R C 2.361 178.573 176.300 -0.146 0.000 1.134 269 R CA 1.499 57.523 56.100 -0.126 0.000 0.952 269 R CB -0.533 29.681 30.300 -0.143 0.000 0.850 269 R HN 0.469 nan 8.270 nan 0.000 0.433 270 A N 0.365 123.039 122.820 -0.243 0.000 2.024 270 A HA -0.160 4.158 4.320 -0.004 0.000 0.220 270 A C 1.236 178.627 177.584 -0.321 0.000 1.164 270 A CA 1.363 53.207 52.037 -0.321 0.000 0.643 270 A CB -0.412 18.312 19.000 -0.460 0.000 0.806 270 A HN 0.417 nan 8.150 nan 0.000 0.451 271 H N -1.555 117.482 119.070 -0.055 0.000 2.594 271 H HA 0.293 4.846 4.556 -0.004 0.000 0.279 271 H C 1.495 176.798 175.328 -0.042 0.000 1.042 271 H CA 0.110 56.130 56.048 -0.047 0.000 1.177 271 H CB -0.223 29.508 29.762 -0.052 0.000 1.524 271 H HN 0.551 nan 8.280 nan 0.000 0.537 272 G N 1.964 110.781 108.800 0.029 0.000 2.283 272 G HA2 -0.299 3.658 3.960 -0.004 0.000 0.280 272 G HA3 -0.299 3.658 3.960 -0.004 0.000 0.280 272 G C 0.156 175.066 174.900 0.016 0.000 1.029 272 G CA 0.242 45.348 45.100 0.009 0.000 0.840 272 G HN 0.375 nan 8.290 nan 0.000 0.505 273 I N 0.799 121.385 120.570 0.026 0.000 2.395 273 I HA 0.504 4.672 4.170 -0.004 0.000 0.289 273 I C 1.008 177.125 176.117 -0.000 0.000 1.023 273 I CA -0.328 60.981 61.300 0.016 0.000 1.350 273 I CB 1.544 39.562 38.000 0.029 0.000 1.409 273 I HN 0.287 nan 8.210 nan 0.000 0.507 274 A N 6.377 129.196 122.820 -0.001 0.000 2.409 274 A HA 0.487 4.805 4.320 -0.004 0.000 0.267 274 A C 0.216 177.799 177.584 -0.001 0.000 1.127 274 A CA -0.319 51.715 52.037 -0.004 0.000 0.795 274 A CB 0.182 19.181 19.000 -0.001 0.000 1.061 274 A HN 0.722 nan 8.150 nan 0.000 0.502 275 V N 1.387 121.297 119.914 -0.006 0.000 2.562 275 V HA 0.303 4.421 4.120 -0.004 0.000 0.274 275 V C -2.064 174.031 176.094 0.001 0.000 1.075 275 V CA -0.838 61.461 62.300 -0.001 0.000 1.204 275 V CB 0.596 32.414 31.823 -0.008 0.000 1.478 275 V HN 0.641 nan 8.190 nan 0.000 0.622 276 P HA -0.113 nan 4.420 nan 0.000 0.218 276 P C 1.394 178.707 177.300 0.022 0.000 1.149 276 P CA 1.479 64.587 63.100 0.013 0.000 0.817 276 P CB 0.741 32.450 31.700 0.015 0.000 0.785 277 E N 0.262 120.477 120.200 0.024 0.000 2.072 277 E HA -0.109 4.239 4.350 -0.004 0.000 0.190 277 E C 2.065 178.682 176.600 0.028 0.000 0.982 277 E CA 1.116 57.533 56.400 0.028 0.000 0.803 277 E CB -0.846 28.873 29.700 0.032 0.000 0.755 277 E HN 0.105 nan 8.360 nan 0.000 0.453 278 N N -0.568 118.150 118.700 0.029 0.000 2.244 278 N HA -0.100 4.638 4.740 -0.004 0.000 0.183 278 N C 1.548 177.096 175.510 0.063 0.000 1.016 278 N CA 1.588 54.662 53.050 0.040 0.000 0.866 278 N CB -0.115 38.392 38.487 0.033 0.000 0.980 278 N HN 0.215 nan 8.380 nan 0.000 0.430 279 T N 1.202 115.780 114.554 0.040 0.000 2.708 279 T HA -0.117 4.231 4.350 -0.004 0.000 0.266 279 T C 1.975 176.744 174.700 0.114 0.000 1.037 279 T CA 0.763 62.899 62.100 0.059 0.000 1.146 279 T CB -0.016 68.862 68.868 0.017 0.000 0.865 279 T HN 0.269 nan 8.240 nan 0.000 0.435 280 R N 0.745 121.285 120.500 0.066 0.000 2.083 280 R HA -0.064 4.274 4.340 -0.004 0.000 0.237 280 R C 2.398 178.721 176.300 0.038 0.000 1.137 280 R CA 1.350 57.480 56.100 0.049 0.000 0.951 280 R CB -0.548 29.770 30.300 0.030 0.000 0.851 280 R HN 0.386 nan 8.270 nan 0.000 0.434 281 L N -0.187 121.055 121.223 0.032 0.000 2.046 281 L HA -0.175 4.163 4.340 -0.004 0.000 0.208 281 L C 2.477 179.360 176.870 0.022 0.000 1.077 281 L CA 1.235 56.068 54.840 -0.011 0.000 0.747 281 L CB -0.628 41.413 42.059 -0.029 0.000 0.896 281 L HN 0.183 nan 8.230 nan 0.000 0.432 282 F N 1.306 121.226 119.950 -0.050 0.000 2.091 282 F HA -0.281 4.244 4.527 -0.004 0.000 0.299 282 F C 2.420 178.191 175.800 -0.049 0.000 1.103 282 F CA 1.984 59.957 58.000 -0.044 0.000 1.228 282 F CB -0.130 38.851 39.000 -0.031 0.000 0.984 282 F HN 0.071 nan 8.300 nan 0.000 0.477 283 E N -0.157 120.069 120.200 0.043 0.000 2.072 283 E HA -0.223 4.125 4.350 -0.004 0.000 0.191 283 E C 2.262 178.787 176.600 -0.125 0.000 0.985 283 E CA 1.624 57.989 56.400 -0.058 0.000 0.801 283 E CB -0.267 29.465 29.700 0.053 0.000 0.750 283 E HN 0.493 nan 8.360 nan 0.000 0.452 284 M N 0.407 119.953 119.600 -0.090 0.000 2.159 284 M HA -0.163 4.315 4.480 -0.004 0.000 0.263 284 M C 2.348 178.563 176.300 -0.141 0.000 1.063 284 M CA 1.067 56.307 55.300 -0.099 0.000 1.110 284 M CB -0.134 32.416 32.600 -0.085 0.000 1.374 284 M HN 0.011 nan 8.290 nan 0.000 0.411 285 V N 0.213 120.016 119.914 -0.185 0.000 2.358 285 V HA -0.228 3.890 4.120 -0.004 0.000 0.246 285 V C 2.404 178.343 176.094 -0.258 0.000 1.047 285 V CA 1.457 63.634 62.300 -0.206 0.000 1.035 285 V CB -0.693 31.005 31.823 -0.208 0.000 0.658 285 V HN 0.360 nan 8.190 nan 0.000 0.452 286 K N 0.366 120.552 120.400 -0.358 0.000 2.063 286 K HA -0.205 4.113 4.320 -0.004 0.000 0.208 286 K C 2.231 178.687 176.600 -0.239 0.000 1.048 286 K CA 1.639 57.724 56.287 -0.336 0.000 0.928 286 K CB -0.484 31.785 32.500 -0.384 0.000 0.713 286 K HN 0.336 nan 8.250 nan 0.000 0.442 287 R N 1.652 122.037 120.500 -0.192 0.000 2.081 287 R HA -0.050 4.287 4.340 -0.004 0.000 0.235 287 R C 2.070 178.276 176.300 -0.157 0.000 1.131 287 R CA 1.462 57.474 56.100 -0.146 0.000 0.960 287 R CB 0.012 30.251 30.300 -0.100 0.000 0.856 287 R HN 0.057 nan 8.270 nan 0.000 0.436 288 K N 0.369 120.680 120.400 -0.149 0.000 2.057 288 K HA -0.170 4.148 4.320 -0.004 0.000 0.207 288 K C 2.004 178.439 176.600 -0.274 0.000 1.049 288 K CA 1.876 58.089 56.287 -0.124 0.000 0.931 288 K CB -0.112 32.354 32.500 -0.056 0.000 0.714 288 K HN 0.415 nan 8.250 nan 0.000 0.440 289 E N 0.702 120.677 120.200 -0.376 0.000 2.077 289 E HA -0.144 4.203 4.350 -0.004 0.000 0.193 289 E C 2.066 178.161 176.600 -0.841 0.000 0.989 289 E CA 1.485 57.438 56.400 -0.745 0.000 0.800 289 E CB -0.077 29.391 29.700 -0.387 0.000 0.746 289 E HN 0.314 nan 8.360 nan 0.000 0.452 290 S N 0.872 116.309 115.700 -0.437 0.000 2.469 290 S HA -0.166 4.301 4.470 -0.004 0.000 0.238 290 S C 1.610 176.052 174.600 -0.263 0.000 0.998 290 S CA 0.930 58.949 58.200 -0.302 0.000 0.957 290 S CB -0.204 62.883 63.200 -0.189 0.000 0.764 290 S HN 0.224 nan 8.310 nan 0.000 0.514 291 E N 0.281 120.314 120.200 -0.277 0.000 2.338 291 E HA -0.100 4.248 4.350 -0.004 0.000 0.197 291 E C 1.142 177.724 176.600 -0.031 0.000 1.007 291 E CA 1.364 57.693 56.400 -0.118 0.000 0.849 291 E CB -0.154 29.527 29.700 -0.031 0.000 0.774 291 E HN 1.091 nan 8.360 nan 0.000 0.506 292 Y N -2.217 118.073 120.300 -0.017 0.000 2.540 292 Y HA 0.436 4.984 4.550 -0.004 0.000 0.257 292 Y C 0.460 176.353 175.900 -0.013 0.000 1.090 292 Y CA -0.724 57.369 58.100 -0.010 0.000 1.242 292 Y CB 0.195 38.653 38.460 -0.004 0.000 1.325 292 Y HN -0.243 nan 8.280 nan 0.000 0.544 293 E N 0.000 120.148 120.200 -0.086 0.000 2.725 293 E HA 0.000 4.348 4.350 -0.004 0.000 0.291 293 E CA 0.000 56.391 56.400 -0.016 0.000 0.976 293 E CB 0.000 29.618 29.700 -0.136 0.000 0.812 293 E HN 0.000 nan 8.360 nan 0.000 0.440