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 3fi0_1_A DATA FIRST_RESID 2 DATA SEQUENCE KTIFSGIQXX XXXTIGNYIG ALRQFVELQH EYNCYFCIVD QHAITVWQDP DATA SEQUENCE HELRQNIRRL AALYLAVGID PTQATLFIQS EVPAHAQAAW XLQCIVYIGE DATA SEQUENCE LERXTQXXXX XXXXXXVSAG LLTYPPLXAA DILLYNTDIV PVGEDQKQHI DATA SEQUENCE ELTRDLAERF NKRYGELFTI PEARIPXXXX RIXSLVDPTK KXSKSDPNPK DATA SEQUENCE AYITLLDDAK TIEKKIKSXX XXSEGTIRYX XXXXXGISNL LNIYSTLSGQ DATA SEQUENCE SIEELERQYE GKGYGVFKAD LAQVVIETLR PIQERYHHWX ESEELDRVLD DATA SEQUENCE EGAEKANRVA SEXVRKXEQA XGLGR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.781 176.600 0.302 0.000 0.988 2 K CA 0.000 56.424 56.287 0.229 0.000 0.838 2 K CB 0.000 32.698 32.500 0.330 0.000 1.064 3 T N 2.667 117.371 114.554 0.249 0.000 2.799 3 T HA 0.521 4.871 4.350 0.001 0.000 0.286 3 T C -0.135 174.702 174.700 0.229 0.000 0.973 3 T CA -0.355 61.904 62.100 0.266 0.000 1.035 3 T CB 0.300 69.340 68.868 0.287 0.000 0.932 3 T HN 0.259 nan 8.240 nan 0.000 0.469 4 I N 3.417 124.103 120.570 0.193 0.000 2.406 4 I HA 0.476 4.647 4.170 0.001 0.000 0.290 4 I C -0.959 175.217 176.117 0.099 0.000 0.999 4 I CA -0.863 60.496 61.300 0.098 0.000 1.124 4 I CB 1.500 39.495 38.000 -0.008 0.000 1.289 4 I HN 0.523 nan 8.210 nan 0.000 0.441 5 F N 5.746 125.680 119.950 -0.026 0.000 2.493 5 F HA 0.539 5.066 4.527 0.001 0.000 0.329 5 F C -0.225 175.515 175.800 -0.099 0.000 1.126 5 F CA -0.283 57.681 58.000 -0.060 0.000 0.937 5 F CB 1.703 40.706 39.000 0.003 0.000 1.146 5 F HN 0.305 nan 8.300 nan 0.000 0.442 6 S N 3.839 119.180 115.700 -0.598 0.000 2.561 6 S HA 0.731 5.201 4.470 0.001 0.000 0.303 6 S C -0.435 173.924 174.600 -0.403 0.000 1.110 6 S CA -0.428 57.579 58.200 -0.321 0.000 1.034 6 S CB 0.964 63.988 63.200 -0.294 0.000 1.010 6 S HN 1.038 nan 8.310 nan 0.000 0.482 7 G N 4.727 113.473 108.800 -0.090 0.000 2.347 7 G HA2 0.573 4.533 3.960 0.001 0.000 0.314 7 G HA3 0.573 4.533 3.960 0.001 0.000 0.314 7 G C -0.492 174.343 174.900 -0.109 0.000 1.126 7 G CA -0.527 44.530 45.100 -0.071 0.000 0.929 7 G HN 0.684 nan 8.290 nan 0.000 0.441 8 I N 1.792 122.250 120.570 -0.187 0.000 2.378 8 I HA 0.327 4.497 4.170 0.001 0.000 0.291 8 I C 0.191 176.206 176.117 -0.170 0.000 0.992 8 I CA -0.866 60.328 61.300 -0.178 0.000 1.154 8 I CB 1.444 39.263 38.000 -0.302 0.000 1.315 8 I HN 0.345 nan 8.210 nan 0.000 0.448 16 I N -0.544 120.071 120.570 0.075 0.000 2.928 16 I HA 0.368 4.538 4.170 0.001 0.000 0.266 16 I C 2.231 178.428 176.117 0.133 0.000 1.234 16 I CA 1.080 62.451 61.300 0.118 0.000 1.483 16 I CB -0.797 37.254 38.000 0.085 0.000 1.097 16 I HN 0.738 nan 8.210 nan 0.000 0.455 17 G N 1.710 110.566 108.800 0.093 0.000 2.421 17 G HA2 -0.260 3.701 3.960 0.001 0.000 0.216 17 G HA3 -0.260 3.701 3.960 0.001 0.000 0.216 17 G C 1.333 176.274 174.900 0.068 0.000 1.171 17 G CA 1.228 46.371 45.100 0.072 0.000 0.775 17 G HN 0.498 nan 8.290 nan 0.000 0.543 18 N N -0.792 117.952 118.700 0.073 0.000 2.043 18 N HA -0.185 4.556 4.740 0.001 0.000 0.193 18 N C 1.957 177.524 175.510 0.096 0.000 1.037 18 N CA 1.468 54.564 53.050 0.077 0.000 0.851 18 N CB -0.311 38.221 38.487 0.076 0.000 1.027 18 N HN 0.374 nan 8.380 nan 0.000 0.422 19 Y N 1.635 121.923 120.300 -0.019 0.000 2.128 19 Y HA -0.140 4.411 4.550 0.001 0.000 0.284 19 Y C 1.868 177.756 175.900 -0.021 0.000 1.154 19 Y CA 1.402 59.479 58.100 -0.039 0.000 1.149 19 Y CB -0.385 38.047 38.460 -0.047 0.000 0.976 19 Y HN 0.082 nan 8.280 nan 0.000 0.505 20 I N -0.265 120.272 120.570 -0.055 0.000 2.394 20 I HA -0.227 3.944 4.170 0.001 0.000 0.251 20 I C 2.563 178.614 176.117 -0.110 0.000 1.136 20 I CA 1.244 62.464 61.300 -0.134 0.000 1.425 20 I CB -0.976 37.018 38.000 -0.010 0.000 1.079 20 I HN 0.383 nan 8.210 nan 0.000 0.425 21 G N 0.251 109.024 108.800 -0.044 0.000 2.454 21 G HA2 -0.032 3.929 3.960 0.001 0.000 0.214 21 G HA3 -0.032 3.929 3.960 0.001 0.000 0.214 21 G C 1.614 176.488 174.900 -0.043 0.000 1.217 21 G CA 0.955 46.039 45.100 -0.025 0.000 0.799 21 G HN 0.482 nan 8.290 nan 0.000 0.538 22 A N -0.786 122.032 122.820 -0.003 0.000 1.995 22 A HA 0.479 4.799 4.320 0.001 0.000 0.200 22 A C 2.034 179.679 177.584 0.101 0.000 1.566 22 A CA 0.831 52.904 52.037 0.060 0.000 0.895 22 A CB -0.404 18.723 19.000 0.211 0.000 1.046 22 A HN 0.424 nan 8.150 nan 0.000 0.523 23 L N 0.474 121.757 121.223 0.100 0.000 2.217 23 L HA 0.114 4.454 4.340 0.001 0.000 0.211 23 L C 2.193 179.065 176.870 0.004 0.000 1.107 23 L CA 2.225 57.132 54.840 0.112 0.000 0.783 23 L CB -0.616 41.389 42.059 -0.089 0.000 0.919 23 L HN 0.454 nan 8.230 nan 0.000 0.442 24 R N -0.699 119.654 120.500 -0.244 0.000 2.062 24 R HA -0.138 4.202 4.340 0.001 0.000 0.229 24 R C 2.287 178.468 176.300 -0.199 0.000 1.128 24 R CA 1.462 57.309 56.100 -0.422 0.000 0.960 24 R CB -0.229 29.500 30.300 -0.952 0.000 0.855 24 R HN 0.605 nan 8.270 nan 0.000 0.432 25 Q N -0.108 119.560 119.800 -0.220 0.000 2.135 25 Q HA -0.224 4.117 4.340 0.001 0.000 0.204 25 Q C 2.006 177.919 176.000 -0.145 0.000 0.981 25 Q CA 1.658 57.334 55.803 -0.212 0.000 0.856 25 Q CB -0.823 27.724 28.738 -0.319 0.000 0.902 25 Q HN 0.407 nan 8.270 nan 0.000 0.425 26 F N 1.481 121.416 119.950 -0.024 0.000 2.192 26 F HA -0.204 4.324 4.527 0.001 0.000 0.301 26 F C 2.542 178.348 175.800 0.010 0.000 1.079 26 F CA 1.052 59.077 58.000 0.041 0.000 1.303 26 F CB -0.296 38.774 39.000 0.117 0.000 1.024 26 F HN -0.129 nan 8.300 nan 0.000 0.494 27 V N -0.308 119.686 119.914 0.133 0.000 2.324 27 V HA -0.320 3.800 4.120 0.001 0.000 0.250 27 V C 2.206 178.359 176.094 0.098 0.000 1.060 27 V CA 2.107 64.449 62.300 0.071 0.000 1.042 27 V CB -0.520 31.338 31.823 0.059 0.000 0.650 27 V HN 0.221 nan 8.190 nan 0.000 0.450 28 E N -0.037 120.233 120.200 0.118 0.000 2.072 28 E HA -0.104 4.247 4.350 0.001 0.000 0.191 28 E C 2.106 178.825 176.600 0.198 0.000 0.985 28 E CA 1.009 57.518 56.400 0.182 0.000 0.801 28 E CB -0.329 29.441 29.700 0.116 0.000 0.750 28 E HN 0.513 nan 8.360 nan 0.000 0.452 29 L N 0.933 122.255 121.223 0.165 0.000 2.083 29 L HA -0.224 4.116 4.340 0.001 0.000 0.209 29 L C 2.467 179.508 176.870 0.285 0.000 1.083 29 L CA 1.418 56.415 54.840 0.262 0.000 0.752 29 L CB -0.715 41.461 42.059 0.196 0.000 0.899 29 L HN 0.290 nan 8.230 nan 0.000 0.433 30 Q N -0.958 118.931 119.800 0.149 0.000 2.297 30 Q HA -0.233 4.107 4.340 0.001 0.000 0.208 30 Q C 1.667 177.642 176.000 -0.041 0.000 0.981 30 Q CA 1.417 57.251 55.803 0.051 0.000 0.876 30 Q CB -0.438 28.266 28.738 -0.058 0.000 0.921 30 Q HN 0.601 nan 8.270 nan 0.000 0.446 31 H N 0.483 119.639 119.070 0.145 0.000 2.482 31 H HA 0.074 4.630 4.556 0.001 0.000 0.286 31 H C 1.318 176.677 175.328 0.053 0.000 1.017 31 H CA 1.086 57.185 56.048 0.085 0.000 1.322 31 H CB 0.490 30.291 29.762 0.066 0.000 1.426 31 H HN 0.406 nan 8.280 nan 0.000 0.546 32 E N -0.056 120.240 120.200 0.160 0.000 2.389 32 E HA 0.077 4.427 4.350 0.001 0.000 0.199 32 E C -0.096 176.389 176.600 -0.192 0.000 0.978 32 E CA 0.175 56.555 56.400 -0.033 0.000 0.912 32 E CB 0.404 30.052 29.700 -0.087 0.000 0.907 32 E HN 0.364 nan 8.360 nan 0.000 0.494 33 Y N 0.212 120.556 120.300 0.074 0.000 2.630 33 Y HA 0.303 4.854 4.550 0.001 0.000 0.337 33 Y C 0.493 176.416 175.900 0.038 0.000 1.051 33 Y CA -1.053 57.087 58.100 0.067 0.000 1.121 33 Y CB 1.149 39.663 38.460 0.090 0.000 1.299 33 Y HN -0.234 nan 8.280 nan 0.000 0.498 34 N N 1.503 120.335 118.700 0.221 0.000 2.558 34 N HA 0.302 5.042 4.740 0.001 0.000 0.233 34 N C -1.603 173.921 175.510 0.022 0.000 1.038 34 N CA -0.225 52.870 53.050 0.076 0.000 0.934 34 N CB 0.197 38.748 38.487 0.106 0.000 1.175 34 N HN 0.487 nan 8.380 nan 0.000 0.512 35 C N 3.394 122.624 119.300 -0.117 0.000 2.350 35 C HA 0.432 4.892 4.460 0.001 0.000 0.348 35 C C -0.478 174.152 174.990 -0.599 0.000 1.260 35 C CA -0.649 58.177 59.018 -0.320 0.000 1.966 35 C CB -0.714 26.816 27.740 -0.351 0.000 2.380 35 C HN 0.583 nan 8.230 nan 0.000 0.535 36 Y N 0.748 120.643 120.300 -0.675 0.000 2.350 36 Y HA 0.537 5.087 4.550 0.001 0.000 0.338 36 Y C -0.294 174.985 175.900 -1.035 0.000 0.961 36 Y CA -0.546 57.187 58.100 -0.611 0.000 1.100 36 Y CB 0.972 39.142 38.460 -0.483 0.000 1.179 36 Y HN 0.592 nan 8.280 nan 0.000 0.454 37 F N 2.840 122.636 119.950 -0.258 0.000 2.359 37 F HA 0.363 4.890 4.527 0.000 0.000 0.369 37 F C -0.142 175.294 175.800 -0.608 0.000 1.084 37 F CA -0.773 56.968 58.000 -0.431 0.000 1.096 37 F CB 0.796 39.620 39.000 -0.292 0.000 1.335 37 F HN 0.391 nan 8.300 nan 0.000 0.457 38 C N 5.849 124.709 119.300 -0.733 0.000 2.347 38 C HA 0.579 5.040 4.460 0.001 0.000 0.353 38 C C 0.464 175.097 174.990 -0.595 0.000 1.273 38 C CA -0.755 57.674 59.018 -0.982 0.000 1.861 38 C CB -0.636 26.603 27.740 -0.835 0.000 2.420 38 C HN 0.692 nan 8.230 nan 0.000 0.542 39 I N 7.655 127.883 120.570 -0.569 0.000 2.269 39 I HA 0.108 4.279 4.170 0.001 0.000 0.293 39 I C 0.742 176.697 176.117 -0.270 0.000 1.106 39 I CA -0.173 60.904 61.300 -0.372 0.000 1.248 39 I CB 0.702 38.507 38.000 -0.326 0.000 1.444 39 I HN 0.627 nan 8.210 nan 0.000 0.497 40 V N 2.883 122.694 119.914 -0.172 0.000 1.959 40 V HA 0.000 4.120 4.120 0.001 0.000 0.242 40 V C 1.188 177.262 176.094 -0.033 0.000 1.613 40 V CA -0.206 62.072 62.300 -0.037 0.000 1.566 40 V CB -0.805 31.105 31.823 0.146 0.000 1.547 40 V HN 0.778 nan 8.190 nan 0.000 0.503 41 D N 1.810 122.158 120.400 -0.087 0.000 2.264 41 D HA -0.217 4.424 4.640 0.001 0.000 0.208 41 D C 1.658 177.920 176.300 -0.062 0.000 0.966 41 D CA 1.218 55.172 54.000 -0.077 0.000 0.864 41 D CB 0.009 40.755 40.800 -0.090 0.000 0.933 41 D HN 0.650 nan 8.370 nan 0.000 0.499 42 Q N -0.872 118.885 119.800 -0.072 0.000 2.245 42 Q HA -0.051 4.289 4.340 0.001 0.000 0.201 42 Q C 1.670 177.603 176.000 -0.112 0.000 0.955 42 Q CA 0.771 56.515 55.803 -0.099 0.000 0.870 42 Q CB -0.089 28.573 28.738 -0.126 0.000 0.945 42 Q HN 0.540 nan 8.270 nan 0.000 0.461 43 H N -0.322 118.720 119.070 -0.046 0.000 2.436 43 H HA 0.039 4.595 4.556 0.001 0.000 0.294 43 H C 1.997 177.264 175.328 -0.102 0.000 1.048 43 H CA 0.949 56.957 56.048 -0.067 0.000 1.353 43 H CB 0.178 29.889 29.762 -0.086 0.000 1.414 43 H HN 0.282 nan 8.280 nan 0.000 0.536 44 A N 1.257 124.093 122.820 0.027 0.000 1.978 44 A HA -0.166 4.154 4.320 0.001 0.000 0.220 44 A C 2.113 179.676 177.584 -0.034 0.000 1.170 44 A CA 1.656 53.679 52.037 -0.024 0.000 0.636 44 A CB -0.957 18.018 19.000 -0.041 0.000 0.810 44 A HN 0.616 nan 8.150 nan 0.000 0.448 45 I N -1.677 118.868 120.570 -0.043 0.000 3.550 45 I HA -0.013 4.158 4.170 0.001 0.000 0.295 45 I C 1.657 177.754 176.117 -0.033 0.000 1.291 45 I CA 1.242 62.508 61.300 -0.057 0.000 1.298 45 I CB -0.838 37.115 38.000 -0.078 0.000 1.026 45 I HN 0.243 nan 8.210 nan 0.000 0.491 46 T N -0.534 114.011 114.554 -0.015 0.000 3.072 46 T HA 0.132 4.482 4.350 0.001 0.000 0.266 46 T C 0.751 175.465 174.700 0.024 0.000 1.127 46 T CA 0.478 62.584 62.100 0.010 0.000 1.107 46 T CB -0.713 68.153 68.868 -0.004 0.000 0.910 46 T HN 0.397 nan 8.240 nan 0.000 0.513 47 V N -4.272 115.654 119.914 0.020 0.000 3.102 47 V HA 0.557 4.678 4.120 0.001 0.000 0.312 47 V C -0.483 175.674 176.094 0.104 0.000 1.135 47 V CA -2.190 60.155 62.300 0.074 0.000 1.022 47 V CB 1.556 33.414 31.823 0.058 0.000 1.056 47 V HN 0.378 nan 8.190 nan 0.000 0.436 48 W N 3.025 124.321 121.300 -0.005 0.000 2.417 48 W HA 0.242 4.903 4.660 0.000 0.000 0.332 48 W C -0.689 175.827 176.519 -0.005 0.000 1.413 48 W CA 0.640 57.984 57.345 -0.002 0.000 1.299 48 W CB 0.640 30.101 29.460 0.001 0.000 1.304 48 W HN 0.744 nan 8.180 nan 0.000 0.565 49 Q N 4.015 123.697 119.800 -0.196 0.000 2.365 49 Q HA 0.103 4.443 4.340 0.001 0.000 0.269 49 Q C -0.949 174.971 176.000 -0.135 0.000 1.061 49 Q CA -0.850 54.911 55.803 -0.071 0.000 0.816 49 Q CB 2.212 30.898 28.738 -0.087 0.000 1.325 49 Q HN 0.447 nan 8.270 nan 0.000 0.446 50 D N 2.276 122.712 120.400 0.060 0.000 2.343 50 D HA 0.133 4.774 4.640 0.001 0.000 0.255 50 D C -1.660 174.651 176.300 0.019 0.000 1.187 50 D CA -1.598 52.441 54.000 0.066 0.000 0.875 50 D CB 1.217 42.100 40.800 0.139 0.000 1.136 50 D HN 0.087 nan 8.370 nan 0.000 0.469 51 P HA -0.177 nan 4.420 nan 0.000 0.216 51 P C 1.045 178.363 177.300 0.031 0.000 1.150 51 P CA 1.036 64.128 63.100 -0.012 0.000 0.837 51 P CB 0.016 31.709 31.700 -0.012 0.000 0.786 52 H N -0.193 118.871 119.070 -0.011 0.000 2.307 52 H HA -0.074 4.482 4.556 0.000 0.000 0.303 52 H C 1.768 177.097 175.328 0.001 0.000 1.073 52 H CA 1.290 57.337 56.048 -0.002 0.000 1.338 52 H CB 0.041 29.808 29.762 0.009 0.000 1.389 52 H HN -0.064 nan 8.280 nan 0.000 0.503 53 E N 0.955 121.180 120.200 0.043 0.000 2.085 53 E HA -0.136 4.214 4.350 0.001 0.000 0.194 53 E C 2.450 179.011 176.600 -0.065 0.000 0.994 53 E CA 0.497 56.890 56.400 -0.011 0.000 0.801 53 E CB -0.578 29.159 29.700 0.061 0.000 0.743 53 E HN 0.334 nan 8.360 nan 0.000 0.453 54 L N 1.271 122.465 121.223 -0.047 0.000 1.955 54 L HA -0.202 4.139 4.340 0.001 0.000 0.213 54 L C 2.439 179.254 176.870 -0.091 0.000 1.072 54 L CA 2.046 56.848 54.840 -0.062 0.000 0.755 54 L CB -0.762 41.262 42.059 -0.059 0.000 0.888 54 L HN -0.035 nan 8.230 nan 0.000 0.432 55 R N -0.882 119.555 120.500 -0.105 0.000 2.154 55 R HA -0.243 4.098 4.340 0.001 0.000 0.248 55 R C 2.345 178.560 176.300 -0.141 0.000 1.155 55 R CA 1.825 57.855 56.100 -0.116 0.000 0.979 55 R CB -0.370 29.859 30.300 -0.118 0.000 0.869 55 R HN 0.553 nan 8.270 nan 0.000 0.452 56 Q N -0.281 119.405 119.800 -0.191 0.000 2.096 56 Q HA 0.007 4.348 4.340 0.001 0.000 0.197 56 Q C 1.374 177.318 176.000 -0.093 0.000 0.964 56 Q CA 1.676 57.375 55.803 -0.175 0.000 0.838 56 Q CB -0.039 28.558 28.738 -0.235 0.000 0.906 56 Q HN 0.354 nan 8.270 nan 0.000 0.444 57 N N -0.180 118.473 118.700 -0.079 0.000 2.309 57 N HA -0.069 4.671 4.740 0.001 0.000 0.182 57 N C 1.567 177.034 175.510 -0.071 0.000 1.018 57 N CA 0.863 53.880 53.050 -0.056 0.000 0.876 57 N CB -0.073 38.384 38.487 -0.051 0.000 0.972 57 N HN 0.334 nan 8.380 nan 0.000 0.434 58 I N 0.608 121.125 120.570 -0.088 0.000 2.226 58 I HA -0.205 3.965 4.170 0.001 0.000 0.245 58 I C 2.566 178.622 176.117 -0.103 0.000 1.100 58 I CA 0.855 62.091 61.300 -0.106 0.000 1.374 58 I CB -0.110 37.829 38.000 -0.103 0.000 1.057 58 I HN 0.088 nan 8.210 nan 0.000 0.413 59 R N 1.029 121.480 120.500 -0.082 0.000 2.066 59 R HA -0.129 4.211 4.340 0.001 0.000 0.232 59 R C 2.503 178.774 176.300 -0.049 0.000 1.131 59 R CA 1.453 57.511 56.100 -0.071 0.000 0.955 59 R CB -0.109 30.152 30.300 -0.065 0.000 0.851 59 R HN 0.403 nan 8.270 nan 0.000 0.432 60 R N 0.160 120.660 120.500 -0.001 0.000 2.115 60 R HA -0.086 4.254 4.340 0.001 0.000 0.226 60 R C 2.231 178.589 176.300 0.097 0.000 1.100 60 R CA 0.678 56.849 56.100 0.119 0.000 0.980 60 R CB -0.497 29.907 30.300 0.173 0.000 0.875 60 R HN 0.109 nan 8.270 nan 0.000 0.445 61 L N 1.574 122.787 121.223 -0.017 0.000 2.017 61 L HA -0.075 4.265 4.340 0.001 0.000 0.208 61 L C 2.387 179.191 176.870 -0.109 0.000 1.073 61 L CA 1.903 56.699 54.840 -0.074 0.000 0.745 61 L CB -0.876 41.079 42.059 -0.174 0.000 0.894 61 L HN 0.198 nan 8.230 nan 0.000 0.432 62 A N -0.529 122.197 122.820 -0.157 0.000 1.865 62 A HA -0.158 4.162 4.320 0.001 0.000 0.217 62 A C 2.452 179.918 177.584 -0.196 0.000 1.191 62 A CA 2.167 54.083 52.037 -0.201 0.000 0.623 62 A CB -1.309 17.575 19.000 -0.193 0.000 0.826 62 A HN 0.555 nan 8.150 nan 0.000 0.444 63 A N -0.696 122.040 122.820 -0.140 0.000 1.940 63 A HA -0.066 4.255 4.320 0.001 0.000 0.219 63 A C 2.204 179.794 177.584 0.010 0.000 1.176 63 A CA 1.577 53.517 52.037 -0.161 0.000 0.631 63 A CB -0.566 18.343 19.000 -0.151 0.000 0.814 63 A HN 0.486 nan 8.150 nan 0.000 0.446 64 L N -2.369 118.960 121.223 0.177 0.000 2.056 64 L HA -0.161 4.179 4.340 0.001 0.000 0.207 64 L C 2.517 179.415 176.870 0.047 0.000 1.078 64 L CA 1.201 56.138 54.840 0.162 0.000 0.749 64 L CB -0.417 41.697 42.059 0.091 0.000 0.901 64 L HN 0.447 nan 8.230 nan 0.000 0.433 65 Y N -0.195 119.986 120.300 -0.199 0.000 2.242 65 Y HA -0.211 4.339 4.550 0.001 0.000 0.291 65 Y C 2.320 178.026 175.900 -0.324 0.000 1.137 65 Y CA 1.184 59.114 58.100 -0.284 0.000 1.181 65 Y CB -0.316 37.922 38.460 -0.370 0.000 0.989 65 Y HN 0.069 nan 8.280 nan 0.000 0.527 66 L N -1.443 119.603 121.223 -0.296 0.000 2.072 66 L HA -0.159 4.181 4.340 0.001 0.000 0.205 66 L C 2.609 179.345 176.870 -0.223 0.000 1.079 66 L CA 1.025 55.569 54.840 -0.493 0.000 0.752 66 L CB -0.808 40.455 42.059 -1.326 0.000 0.906 66 L HN 0.142 nan 8.230 nan 0.000 0.436 67 A N -0.590 122.150 122.820 -0.133 0.000 1.972 67 A HA -0.137 4.183 4.320 0.001 0.000 0.219 67 A C 2.301 179.925 177.584 0.068 0.000 1.169 67 A CA 1.467 53.595 52.037 0.152 0.000 0.635 67 A CB -0.667 18.485 19.000 0.253 0.000 0.810 67 A HN 0.213 nan 8.150 nan 0.000 0.446 68 V N -1.450 118.440 119.914 -0.040 0.000 2.667 68 V HA 0.162 4.282 4.120 0.001 0.000 0.252 68 V C 1.857 177.952 176.094 0.003 0.000 1.065 68 V CA 1.816 64.085 62.300 -0.053 0.000 1.083 68 V CB 0.063 31.808 31.823 -0.129 0.000 0.692 68 V HN 0.990 nan 8.190 nan 0.000 0.468 69 G N -0.985 107.804 108.800 -0.019 0.000 2.559 69 G HA2 -0.113 3.847 3.960 0.001 0.000 0.202 69 G HA3 -0.113 3.847 3.960 0.001 0.000 0.202 69 G C -0.016 174.862 174.900 -0.037 0.000 0.992 69 G CA -0.468 44.644 45.100 0.020 0.000 0.764 69 G HN 0.186 nan 8.290 nan 0.000 0.525 70 I N 2.555 123.037 120.570 -0.147 0.000 2.671 70 I HA 0.145 4.315 4.170 0.001 0.000 0.285 70 I C 0.000 176.053 176.117 -0.107 0.000 1.148 70 I CA -0.229 60.944 61.300 -0.212 0.000 1.386 70 I CB 0.450 38.206 38.000 -0.408 0.000 1.406 70 I HN 0.081 nan 8.210 nan 0.000 0.540 71 D N 10.636 131.005 120.400 -0.052 0.000 2.339 71 D HA 0.201 4.842 4.640 0.001 0.000 0.241 71 D C -1.393 174.910 176.300 0.004 0.000 1.183 71 D CA -2.067 51.939 54.000 0.009 0.000 0.859 71 D CB 1.540 42.367 40.800 0.046 0.000 1.067 71 D HN 0.250 nan 8.370 nan 0.000 0.484 72 P HA -0.142 nan 4.420 nan 0.000 0.218 72 P C 1.266 178.581 177.300 0.024 0.000 1.149 72 P CA 1.131 64.236 63.100 0.007 0.000 0.817 72 P CB -0.063 31.644 31.700 0.012 0.000 0.785 73 T N -3.478 111.105 114.554 0.048 0.000 2.962 73 T HA -0.119 4.231 4.350 0.001 0.000 0.270 73 T C 1.987 176.709 174.700 0.036 0.000 1.088 73 T CA 1.172 63.301 62.100 0.048 0.000 1.127 73 T CB -0.367 68.542 68.868 0.069 0.000 0.883 73 T HN -0.036 nan 8.240 nan 0.000 0.493 74 Q N 0.688 120.506 119.800 0.030 0.000 2.274 74 Q HA 0.593 4.934 4.340 0.001 0.000 0.198 74 Q C 1.032 177.021 176.000 -0.019 0.000 0.955 74 Q CA 0.907 56.718 55.803 0.013 0.000 0.859 74 Q CB 0.290 29.016 28.738 -0.021 0.000 0.956 74 Q HN 0.704 nan 8.270 nan 0.000 0.516 75 A N -0.892 121.925 122.820 -0.006 0.000 2.373 75 A HA 0.743 5.063 4.320 0.001 0.000 0.291 75 A C -0.830 176.719 177.584 -0.058 0.000 1.171 75 A CA -0.448 51.579 52.037 -0.017 0.000 0.922 75 A CB 1.120 20.246 19.000 0.210 0.000 1.400 75 A HN 0.132 nan 8.150 nan 0.000 0.474 76 T N 1.202 115.681 114.554 -0.125 0.000 2.809 76 T HA 0.487 4.837 4.350 0.001 0.000 0.296 76 T C -1.016 173.789 174.700 0.176 0.000 1.015 76 T CA -0.062 61.993 62.100 -0.075 0.000 0.954 76 T CB 0.577 69.244 68.868 -0.336 0.000 0.950 76 T HN 0.511 nan 8.240 nan 0.000 0.450 77 L N 6.204 127.534 121.223 0.179 0.000 2.298 77 L HA 0.820 5.160 4.340 0.001 0.000 0.284 77 L C -1.243 175.749 176.870 0.203 0.000 1.013 77 L CA -0.747 54.179 54.840 0.144 0.000 0.824 77 L CB 0.018 42.070 42.059 -0.012 0.000 1.221 77 L HN 0.618 nan 8.230 nan 0.000 0.418 78 F N 3.460 123.362 119.950 -0.080 0.000 2.662 78 F HA 0.699 5.226 4.527 0.000 0.000 0.312 78 F C -1.221 174.524 175.800 -0.091 0.000 1.113 78 F CA -1.558 56.403 58.000 -0.065 0.000 0.951 78 F CB 0.780 39.774 39.000 -0.010 0.000 1.344 78 F HN 0.182 nan 8.300 nan 0.000 0.462 79 I N 2.559 123.104 120.570 -0.042 0.000 2.342 79 I HA 0.204 4.375 4.170 0.001 0.000 0.291 79 I C 1.378 177.434 176.117 -0.103 0.000 1.010 79 I CA -0.317 60.892 61.300 -0.153 0.000 1.308 79 I CB 1.649 39.606 38.000 -0.072 0.000 1.400 79 I HN 0.903 nan 8.210 nan 0.000 0.488 80 Q N 4.224 123.861 119.800 -0.273 0.000 2.077 80 Q HA -0.265 4.075 4.340 0.001 0.000 0.206 80 Q C 2.128 178.055 176.000 -0.121 0.000 0.989 80 Q CA 2.680 58.316 55.803 -0.277 0.000 0.853 80 Q CB 0.045 28.604 28.738 -0.297 0.000 0.907 80 Q HN 0.876 nan 8.270 nan 0.000 0.418 81 S N 0.017 115.672 115.700 -0.075 0.000 2.419 81 S HA -0.184 4.286 4.470 0.001 0.000 0.235 81 S C 1.368 175.982 174.600 0.023 0.000 1.019 81 S CA 1.475 59.660 58.200 -0.025 0.000 0.982 81 S CB -0.370 62.809 63.200 -0.036 0.000 0.789 81 S HN 0.528 nan 8.310 nan 0.000 0.490 82 E N 0.529 120.759 120.200 0.050 0.000 2.482 82 E HA 0.085 4.435 4.350 0.001 0.000 0.196 82 E C -0.322 176.351 176.600 0.121 0.000 1.047 82 E CA 0.285 56.733 56.400 0.079 0.000 0.869 82 E CB 0.069 29.820 29.700 0.085 0.000 0.836 82 E HN 0.409 nan 8.360 nan 0.000 0.520 83 V N 2.857 122.875 119.914 0.173 0.000 2.293 83 V HA 0.103 4.223 4.120 0.001 0.000 0.275 83 V C -1.864 174.370 176.094 0.234 0.000 1.021 83 V CA -1.259 61.184 62.300 0.238 0.000 0.815 83 V CB 1.393 33.466 31.823 0.417 0.000 1.025 83 V HN -0.084 nan 8.190 nan 0.000 0.448 84 P HA -0.096 nan 4.420 nan 0.000 0.218 84 P C 1.663 179.030 177.300 0.112 0.000 1.149 84 P CA 1.287 64.449 63.100 0.104 0.000 0.817 84 P CB 0.323 32.058 31.700 0.057 0.000 0.785 85 A N -0.892 121.990 122.820 0.104 0.000 2.084 85 A HA -0.277 4.043 4.320 0.001 0.000 0.221 85 A C 1.860 179.442 177.584 -0.004 0.000 1.161 85 A CA 1.785 53.834 52.037 0.022 0.000 0.653 85 A CB -1.640 17.332 19.000 -0.046 0.000 0.802 85 A HN 0.243 nan 8.150 nan 0.000 0.457 86 H N -0.710 118.380 119.070 0.034 0.000 2.326 86 H HA 0.090 4.647 4.556 0.000 0.000 0.301 86 H C 2.414 177.754 175.328 0.020 0.000 1.081 86 H CA 1.839 57.911 56.048 0.039 0.000 1.334 86 H CB -0.106 29.717 29.762 0.102 0.000 1.385 86 H HN 0.510 nan 8.280 nan 0.000 0.504 87 A N 0.254 123.161 122.820 0.146 0.000 2.067 87 A HA -0.111 4.209 4.320 0.001 0.000 0.217 87 A C 2.042 179.686 177.584 0.099 0.000 1.156 87 A CA 0.948 53.041 52.037 0.093 0.000 0.683 87 A CB -0.128 18.907 19.000 0.059 0.000 0.808 87 A HN 0.452 nan 8.150 nan 0.000 0.455 88 Q N -0.543 119.303 119.800 0.077 0.000 2.049 88 Q HA -0.008 4.333 4.340 0.001 0.000 0.198 88 Q C 2.447 178.503 176.000 0.093 0.000 0.971 88 Q CA 1.226 57.081 55.803 0.087 0.000 0.833 88 Q CB -0.323 28.441 28.738 0.042 0.000 0.896 88 Q HN 0.636 nan 8.270 nan 0.000 0.434 89 A N 1.266 124.094 122.820 0.012 0.000 1.930 89 A HA -0.093 4.227 4.320 0.001 0.000 0.217 89 A C 2.316 179.885 177.584 -0.025 0.000 1.175 89 A CA 1.489 53.503 52.037 -0.039 0.000 0.627 89 A CB -0.770 18.151 19.000 -0.131 0.000 0.815 89 A HN 0.383 nan 8.150 nan 0.000 0.443 90 A N -0.902 121.925 122.820 0.012 0.000 1.940 90 A HA -0.106 4.215 4.320 0.001 0.000 0.219 90 A C 1.404 179.033 177.584 0.076 0.000 1.176 90 A CA 0.868 52.921 52.037 0.027 0.000 0.631 90 A CB -0.706 18.330 19.000 0.059 0.000 0.814 90 A HN 0.804 nan 8.150 nan 0.000 0.446 94 Q N -0.132 119.498 119.800 -0.282 0.000 2.482 94 Q HA 0.003 4.343 4.340 0.001 0.000 0.209 94 Q C 1.516 177.260 176.000 -0.427 0.000 0.961 94 Q CA 0.913 56.533 55.803 -0.306 0.000 0.945 94 Q CB 0.193 28.787 28.738 -0.240 0.000 1.012 94 Q HN 0.650 nan 8.270 nan 0.000 0.515 95 C N -1.004 118.013 119.300 -0.472 0.000 3.019 95 C HA 0.162 4.622 4.460 0.001 0.000 0.295 95 C C 2.050 176.896 174.990 -0.241 0.000 1.256 95 C CA -0.406 58.370 59.018 -0.404 0.000 1.706 95 C CB -0.383 27.072 27.740 -0.476 0.000 2.153 95 C HN 0.659 nan 8.230 nan 0.000 0.618 96 I N -1.679 118.755 120.570 -0.226 0.000 3.265 96 I HA 0.225 4.396 4.170 0.001 0.000 0.282 96 I C 0.911 176.781 176.117 -0.412 0.000 1.207 96 I CA 0.414 61.576 61.300 -0.230 0.000 1.449 96 I CB -0.212 37.725 38.000 -0.105 0.000 1.121 96 I HN -0.006 nan 8.210 nan 0.000 0.442 97 V N 1.843 121.551 119.914 -0.344 0.000 3.096 97 V HA 0.046 4.166 4.120 0.001 0.000 0.306 97 V C -0.444 175.426 176.094 -0.373 0.000 1.088 97 V CA 0.174 62.250 62.300 -0.372 0.000 1.129 97 V CB 0.498 32.193 31.823 -0.213 0.000 1.014 97 V HN 0.266 nan 8.190 nan 0.000 0.486 98 Y N 4.422 124.686 120.300 -0.060 0.000 2.419 98 Y HA 0.464 5.014 4.550 0.000 0.000 0.328 98 Y C 1.160 177.032 175.900 -0.047 0.000 1.162 98 Y CA -0.958 57.111 58.100 -0.051 0.000 1.174 98 Y CB 0.927 39.362 38.460 -0.042 0.000 1.228 98 Y HN 0.472 nan 8.280 nan 0.000 0.473 99 I N 0.164 120.818 120.570 0.140 0.000 2.252 99 I HA -0.131 4.039 4.170 0.001 0.000 0.245 99 I C 2.215 178.365 176.117 0.054 0.000 1.102 99 I CA 1.435 62.773 61.300 0.064 0.000 1.385 99 I CB -0.983 37.045 38.000 0.047 0.000 1.064 99 I HN 0.874 nan 8.210 nan 0.000 0.414 100 G N 1.260 110.096 108.800 0.060 0.000 2.529 100 G HA2 -0.295 3.666 3.960 0.001 0.000 0.219 100 G HA3 -0.295 3.666 3.960 0.001 0.000 0.219 100 G C 1.504 176.429 174.900 0.042 0.000 1.177 100 G CA 1.078 46.198 45.100 0.034 0.000 0.773 100 G HN 0.458 nan 8.290 nan 0.000 0.573 101 E N -0.112 120.139 120.200 0.085 0.000 2.086 101 E HA -0.156 4.194 4.350 0.001 0.000 0.200 101 E C 2.606 179.209 176.600 0.005 0.000 1.012 101 E CA 1.031 57.462 56.400 0.052 0.000 0.812 101 E CB -0.238 29.501 29.700 0.066 0.000 0.743 101 E HN 0.436 nan 8.360 nan 0.000 0.453 102 L N 0.407 121.632 121.223 0.003 0.000 2.093 102 L HA -0.175 4.166 4.340 0.001 0.000 0.208 102 L C 2.253 179.115 176.870 -0.013 0.000 1.085 102 L CA 1.143 55.968 54.840 -0.025 0.000 0.755 102 L CB -0.250 41.796 42.059 -0.023 0.000 0.904 102 L HN 0.123 nan 8.230 nan 0.000 0.435 103 E N -0.460 119.742 120.200 0.003 0.000 2.208 103 E HA -0.061 4.290 4.350 0.001 0.000 0.193 103 E C 0.876 177.478 176.600 0.003 0.000 0.988 103 E CA 0.220 56.625 56.400 0.009 0.000 0.828 103 E CB 0.257 29.965 29.700 0.013 0.000 0.763 103 E HN 0.395 nan 8.360 nan 0.000 0.478 119 S N 2.005 117.753 115.700 0.080 0.000 2.513 119 S HA 0.640 5.110 4.470 0.001 0.000 0.276 119 S C 1.297 175.949 174.600 0.086 0.000 1.254 119 S CA 0.223 58.470 58.200 0.079 0.000 1.053 119 S CB 1.640 64.889 63.200 0.082 0.000 0.958 119 S HN 1.954 nan 8.310 nan 0.000 0.491 120 A N 4.427 127.294 122.820 0.079 0.000 2.131 120 A HA 0.097 4.417 4.320 0.001 0.000 0.220 120 A C 2.110 179.760 177.584 0.110 0.000 1.158 120 A CA 1.600 53.688 52.037 0.086 0.000 0.665 120 A CB -1.462 17.583 19.000 0.075 0.000 0.795 120 A HN 1.206 nan 8.150 nan 0.000 0.460 121 G N -0.471 108.396 108.800 0.111 0.000 2.450 121 G HA2 -0.151 3.809 3.960 0.001 0.000 0.220 121 G HA3 -0.151 3.809 3.960 0.001 0.000 0.220 121 G C 1.174 176.220 174.900 0.244 0.000 1.130 121 G CA 0.916 46.101 45.100 0.143 0.000 0.760 121 G HN 0.382 nan 8.290 nan 0.000 0.557 122 L N -0.257 121.092 121.223 0.209 0.000 2.551 122 L HA 0.247 4.588 4.340 0.001 0.000 0.228 122 L C 2.256 179.320 176.870 0.322 0.000 1.153 122 L CA 0.906 55.911 54.840 0.276 0.000 0.851 122 L CB -0.117 42.042 42.059 0.166 0.000 0.959 122 L HN 0.339 nan 8.230 nan 0.000 0.451 123 L N -1.769 119.577 121.223 0.205 0.000 2.685 123 L HA 0.066 4.406 4.340 0.001 0.000 0.235 123 L C 1.935 178.807 176.870 0.004 0.000 1.070 123 L CA 0.805 55.703 54.840 0.096 0.000 0.888 123 L CB 0.114 42.217 42.059 0.073 0.000 1.203 123 L HN 0.201 nan 8.230 nan 0.000 0.499 124 T N -3.236 111.350 114.554 0.053 0.000 3.060 124 T HA -0.017 4.333 4.350 0.001 0.000 0.249 124 T C 1.665 176.362 174.700 -0.005 0.000 1.079 124 T CA 0.546 62.654 62.100 0.013 0.000 1.013 124 T CB -0.642 68.266 68.868 0.066 0.000 0.975 124 T HN 0.486 nan 8.240 nan 0.000 0.518 125 Y N 1.591 121.940 120.300 0.081 0.000 2.497 125 Y HA 0.263 4.813 4.550 0.000 0.000 0.292 125 Y C -1.306 174.682 175.900 0.146 0.000 1.137 125 Y CA -0.483 57.682 58.100 0.108 0.000 1.285 125 Y CB -1.686 36.886 38.460 0.187 0.000 0.991 125 Y HN 0.199 nan 8.280 nan 0.000 0.556 126 P HA -0.029 nan 4.420 nan 0.000 0.217 126 P C -1.226 176.016 177.300 -0.095 0.000 1.151 126 P CA 1.728 64.633 63.100 -0.326 0.000 0.828 126 P CB -0.852 30.657 31.700 -0.317 0.000 0.788 127 P HA -0.052 nan 4.420 nan 0.000 0.221 127 P C 0.762 178.040 177.300 -0.036 0.000 1.150 127 P CA 0.647 63.699 63.100 -0.080 0.000 0.800 127 P CB -0.162 31.485 31.700 -0.087 0.000 0.787 131 A N 0.702 123.420 122.820 -0.169 0.000 1.898 131 A HA -0.056 4.264 4.320 0.001 0.000 0.216 131 A C 1.605 179.014 177.584 -0.291 0.000 1.181 131 A CA 2.118 54.020 52.037 -0.226 0.000 0.620 131 A CB -0.624 18.281 19.000 -0.159 0.000 0.819 131 A HN 0.428 nan 8.150 nan 0.000 0.442 132 D N 0.226 120.539 120.400 -0.145 0.000 2.154 132 D HA -0.205 4.435 4.640 0.001 0.000 0.190 132 D C 1.826 177.671 176.300 -0.758 0.000 1.003 132 D CA 1.804 55.726 54.000 -0.129 0.000 0.849 132 D CB -0.369 40.491 40.800 0.099 0.000 0.942 132 D HN 0.544 nan 8.370 nan 0.000 0.446 133 I N 0.347 120.533 120.570 -0.640 0.000 2.110 133 I HA -0.224 3.947 4.170 0.001 0.000 0.236 133 I C 2.525 178.432 176.117 -0.349 0.000 1.068 133 I CA 0.633 61.577 61.300 -0.594 0.000 1.333 133 I CB -0.324 37.515 38.000 -0.268 0.000 1.054 133 I HN -0.050 nan 8.210 nan 0.000 0.402 134 L N 0.381 121.445 121.223 -0.264 0.000 2.129 134 L HA -0.246 4.094 4.340 0.001 0.000 0.212 134 L C 2.520 179.353 176.870 -0.061 0.000 1.087 134 L CA 1.211 55.989 54.840 -0.104 0.000 0.757 134 L CB -0.771 41.099 42.059 -0.316 0.000 0.896 134 L HN 0.314 nan 8.230 nan 0.000 0.434 135 L N -1.316 119.693 121.223 -0.358 0.000 2.187 135 L HA -0.232 4.109 4.340 0.001 0.000 0.213 135 L C 1.673 178.075 176.870 -0.780 0.000 1.100 135 L CA 1.334 55.794 54.840 -0.635 0.000 0.765 135 L CB -0.365 41.073 42.059 -1.035 0.000 0.904 135 L HN 0.289 nan 8.230 nan 0.000 0.437 136 Y N -1.393 118.753 120.300 -0.257 0.000 2.524 136 Y HA 0.161 4.712 4.550 0.001 0.000 0.266 136 Y C 0.726 176.555 175.900 -0.119 0.000 1.180 136 Y CA -0.704 57.239 58.100 -0.263 0.000 1.244 136 Y CB -0.630 37.511 38.460 -0.531 0.000 1.125 136 Y HN 0.135 nan 8.280 nan 0.000 0.524 137 N N 0.334 119.027 118.700 -0.013 0.000 2.727 137 N HA -0.193 4.548 4.740 0.001 0.000 0.249 137 N C -0.072 175.492 175.510 0.090 0.000 1.048 137 N CA 0.926 53.996 53.050 0.032 0.000 0.714 137 N CB -0.734 37.759 38.487 0.011 0.000 0.959 137 N HN 0.384 nan 8.380 nan 0.000 0.544 138 T N -2.798 111.813 114.554 0.096 0.000 2.901 138 T HA 0.072 4.423 4.350 0.001 0.000 0.301 138 T C 0.885 175.652 174.700 0.111 0.000 1.012 138 T CA -0.124 62.058 62.100 0.136 0.000 1.135 138 T CB 0.868 69.839 68.868 0.171 0.000 0.936 138 T HN 0.086 nan 8.240 nan 0.000 0.539 139 D N 2.846 123.324 120.400 0.129 0.000 2.202 139 D HA 0.125 4.765 4.640 0.001 0.000 0.214 139 D C 0.486 176.844 176.300 0.095 0.000 0.967 139 D CA 0.908 54.974 54.000 0.111 0.000 0.871 139 D CB 0.311 41.191 40.800 0.133 0.000 1.020 139 D HN 0.527 nan 8.370 nan 0.000 0.474 140 I N 0.700 121.329 120.570 0.098 0.000 2.562 140 I HA 0.204 4.375 4.170 0.001 0.000 0.301 140 I C -0.524 175.648 176.117 0.092 0.000 1.003 140 I CA -0.753 60.589 61.300 0.070 0.000 1.127 140 I CB 2.665 40.675 38.000 0.017 0.000 1.304 140 I HN -0.347 nan 8.210 nan 0.000 0.446 141 V N 6.006 125.973 119.914 0.088 0.000 2.443 141 V HA 0.375 4.495 4.120 0.001 0.000 0.293 141 V C -2.347 173.809 176.094 0.104 0.000 1.021 141 V CA -1.336 61.034 62.300 0.117 0.000 0.848 141 V CB 1.861 33.752 31.823 0.114 0.000 0.998 141 V HN 0.575 nan 8.190 nan 0.000 0.424 142 P HA 0.229 nan 4.420 nan 0.000 0.238 142 P C -0.489 176.891 177.300 0.132 0.000 1.794 142 P CA 0.081 63.271 63.100 0.149 0.000 1.088 142 P CB 0.777 32.672 31.700 0.324 0.000 1.923 143 V N 0.253 120.224 119.914 0.094 0.000 3.126 143 V HA 0.951 5.072 4.120 0.001 0.000 0.314 143 V C 0.378 176.511 176.094 0.065 0.000 1.138 143 V CA -0.848 61.501 62.300 0.082 0.000 1.034 143 V CB 1.595 33.467 31.823 0.082 0.000 1.075 143 V HN 0.323 nan 8.190 nan 0.000 0.442 144 G N -0.001 108.835 108.800 0.060 0.000 2.508 144 G HA2 0.376 4.337 3.960 0.001 0.000 0.278 144 G HA3 0.376 4.337 3.960 0.001 0.000 0.278 144 G C 0.348 175.278 174.900 0.050 0.000 1.389 144 G CA -0.078 45.052 45.100 0.049 0.000 1.050 144 G HN 0.807 nan 8.290 nan 0.000 0.522 145 E N 0.403 120.627 120.200 0.041 0.000 2.152 145 E HA -0.116 4.234 4.350 0.001 0.000 0.192 145 E C 2.173 178.797 176.600 0.040 0.000 0.983 145 E CA 1.129 57.550 56.400 0.035 0.000 0.818 145 E CB -0.111 29.605 29.700 0.026 0.000 0.758 145 E HN 0.620 nan 8.360 nan 0.000 0.467 146 D N 0.460 120.890 120.400 0.050 0.000 2.311 146 D HA -0.182 4.458 4.640 0.001 0.000 0.212 146 D C 1.196 177.561 176.300 0.108 0.000 0.972 146 D CA 0.738 54.775 54.000 0.062 0.000 0.887 146 D CB -0.133 40.706 40.800 0.064 0.000 0.915 146 D HN 0.155 nan 8.370 nan 0.000 0.497 147 Q N -0.106 119.769 119.800 0.124 0.000 2.247 147 Q HA 0.071 4.411 4.340 0.001 0.000 0.211 147 Q C 1.824 177.903 176.000 0.131 0.000 0.861 147 Q CA -0.098 55.831 55.803 0.210 0.000 0.949 147 Q CB 0.598 29.437 28.738 0.167 0.000 1.115 147 Q HN 0.402 nan 8.270 nan 0.000 0.507 148 K N 1.386 121.822 120.400 0.060 0.000 2.147 148 K HA -0.167 4.154 4.320 0.001 0.000 0.205 148 K C 1.611 178.210 176.600 -0.001 0.000 1.049 148 K CA 1.178 57.483 56.287 0.030 0.000 0.936 148 K CB 0.266 32.777 32.500 0.017 0.000 0.722 148 K HN 0.195 nan 8.250 nan 0.000 0.446 149 Q N -0.658 119.106 119.800 -0.061 0.000 2.187 149 Q HA -0.122 4.218 4.340 0.001 0.000 0.199 149 Q C 1.893 177.817 176.000 -0.128 0.000 0.957 149 Q CA 0.809 56.538 55.803 -0.123 0.000 0.857 149 Q CB 0.111 28.726 28.738 -0.206 0.000 0.929 149 Q HN 0.480 nan 8.270 nan 0.000 0.453 150 H N 0.052 119.126 119.070 0.006 0.000 2.389 150 H HA -0.096 4.461 4.556 0.001 0.000 0.299 150 H C 1.997 177.317 175.328 -0.014 0.000 1.081 150 H CA 1.088 57.135 56.048 -0.001 0.000 1.345 150 H CB 0.263 30.043 29.762 0.030 0.000 1.393 150 H HN 0.261 nan 8.280 nan 0.000 0.520 151 I N 0.694 121.331 120.570 0.111 0.000 2.406 151 I HA -0.118 4.052 4.170 0.001 0.000 0.249 151 I C 2.120 178.247 176.117 0.017 0.000 1.122 151 I CA 0.677 62.010 61.300 0.055 0.000 1.431 151 I CB -0.703 37.329 38.000 0.054 0.000 1.087 151 I HN 0.123 nan 8.210 nan 0.000 0.424 152 E N 0.864 121.069 120.200 0.009 0.000 2.204 152 E HA -0.174 4.176 4.350 0.001 0.000 0.194 152 E C 2.210 178.799 176.600 -0.018 0.000 0.989 152 E CA 0.804 57.200 56.400 -0.006 0.000 0.824 152 E CB -0.156 29.538 29.700 -0.011 0.000 0.756 152 E HN 0.392 nan 8.360 nan 0.000 0.477 153 L N 0.744 121.955 121.223 -0.020 0.000 2.072 153 L HA -0.098 4.243 4.340 0.001 0.000 0.205 153 L C 2.527 179.361 176.870 -0.060 0.000 1.079 153 L CA 2.108 56.926 54.840 -0.037 0.000 0.752 153 L CB -0.661 41.379 42.059 -0.032 0.000 0.906 153 L HN 0.102 nan 8.230 nan 0.000 0.436 154 T N -2.105 112.416 114.554 -0.054 0.000 2.951 154 T HA -0.153 4.197 4.350 0.001 0.000 0.268 154 T C 2.010 176.643 174.700 -0.112 0.000 1.073 154 T CA 1.156 63.195 62.100 -0.102 0.000 1.134 154 T CB -0.299 68.512 68.868 -0.095 0.000 0.884 154 T HN 0.415 nan 8.240 nan 0.000 0.479 155 R N 0.509 120.972 120.500 -0.063 0.000 2.148 155 R HA 0.044 4.384 4.340 0.001 0.000 0.223 155 R C 2.082 178.354 176.300 -0.048 0.000 1.088 155 R CA 1.341 57.414 56.100 -0.046 0.000 0.985 155 R CB -0.087 30.203 30.300 -0.017 0.000 0.880 155 R HN 0.432 nan 8.270 nan 0.000 0.451 156 D N 0.562 120.930 120.400 -0.053 0.000 2.137 156 D HA -0.058 4.583 4.640 0.001 0.000 0.202 156 D C 1.946 178.203 176.300 -0.071 0.000 0.970 156 D CA 0.889 54.861 54.000 -0.046 0.000 0.837 156 D CB 0.068 40.845 40.800 -0.039 0.000 0.981 156 D HN 0.142 nan 8.370 nan 0.000 0.475 157 L N 0.725 121.879 121.223 -0.116 0.000 2.056 157 L HA -0.105 4.235 4.340 0.001 0.000 0.207 157 L C 2.541 179.318 176.870 -0.155 0.000 1.078 157 L CA 1.008 55.756 54.840 -0.152 0.000 0.749 157 L CB -0.425 41.508 42.059 -0.210 0.000 0.901 157 L HN -0.033 nan 8.230 nan 0.000 0.433 158 A N 0.005 122.690 122.820 -0.224 0.000 1.902 158 A HA -0.260 4.060 4.320 0.001 0.000 0.217 158 A C 2.166 179.765 177.584 0.024 0.000 1.181 158 A CA 1.910 53.801 52.037 -0.243 0.000 0.623 158 A CB -0.461 18.411 19.000 -0.214 0.000 0.818 158 A HN 0.372 nan 8.150 nan 0.000 0.443 159 E N -0.191 120.017 120.200 0.013 0.000 2.058 159 E HA -0.210 4.140 4.350 0.001 0.000 0.194 159 E C 2.215 178.852 176.600 0.061 0.000 0.997 159 E CA 1.660 58.088 56.400 0.047 0.000 0.801 159 E CB -0.211 29.499 29.700 0.016 0.000 0.746 159 E HN 0.561 nan 8.360 nan 0.000 0.450 160 R N -1.086 119.435 120.500 0.034 0.000 2.096 160 R HA -0.139 4.201 4.340 0.001 0.000 0.235 160 R C 2.236 178.563 176.300 0.045 0.000 1.127 160 R CA 1.406 57.513 56.100 0.012 0.000 0.968 160 R CB -0.420 29.860 30.300 -0.035 0.000 0.861 160 R HN 0.291 nan 8.270 nan 0.000 0.440 161 F N 1.570 121.516 119.950 -0.006 0.000 2.084 161 F HA -0.165 4.362 4.527 0.000 0.000 0.296 161 F C 1.875 177.779 175.800 0.174 0.000 1.111 161 F CA 1.608 59.682 58.000 0.123 0.000 1.224 161 F CB -0.220 38.866 39.000 0.144 0.000 0.991 161 F HN 0.070 nan 8.300 nan 0.000 0.471 162 N N 0.787 119.760 118.700 0.455 0.000 2.094 162 N HA -0.203 4.538 4.740 0.001 0.000 0.191 162 N C 1.692 177.269 175.510 0.112 0.000 1.023 162 N CA 1.521 54.756 53.050 0.309 0.000 0.857 162 N CB -0.442 38.193 38.487 0.246 0.000 1.013 162 N HN 0.362 nan 8.380 nan 0.000 0.426 163 K N 0.220 120.646 120.400 0.044 0.000 2.217 163 K HA 0.061 4.381 4.320 0.001 0.000 0.202 163 K C 2.040 178.572 176.600 -0.114 0.000 1.051 163 K CA 0.360 56.633 56.287 -0.023 0.000 0.952 163 K CB 0.196 32.682 32.500 -0.022 0.000 0.736 163 K HN 0.068 nan 8.250 nan 0.000 0.453 164 R N -0.412 119.949 120.500 -0.231 0.000 2.066 164 R HA -0.043 4.297 4.340 0.001 0.000 0.224 164 R C 1.345 177.331 176.300 -0.524 0.000 1.122 164 R CA 1.477 57.288 56.100 -0.483 0.000 0.974 164 R CB 0.158 29.969 30.300 -0.815 0.000 0.871 164 R HN 0.212 nan 8.270 nan 0.000 0.435 165 Y N -1.636 118.532 120.300 -0.220 0.000 2.581 165 Y HA 0.349 4.899 4.550 0.000 0.000 0.271 165 Y C 1.025 176.882 175.900 -0.072 0.000 1.100 165 Y CA 0.592 58.565 58.100 -0.212 0.000 1.281 165 Y CB 0.737 38.929 38.460 -0.448 0.000 1.237 165 Y HN 0.265 nan 8.280 nan 0.000 0.514 166 G N 0.410 109.290 108.800 0.133 0.000 2.355 166 G HA2 -0.107 3.853 3.960 0.001 0.000 0.619 166 G HA3 -0.107 3.853 3.960 0.001 0.000 0.619 166 G C -1.327 173.674 174.900 0.168 0.000 1.337 166 G CA -1.022 44.149 45.100 0.118 0.000 0.993 166 G HN -0.007 nan 8.290 nan 0.000 0.599 167 E N -0.279 119.984 120.200 0.106 0.000 1.996 167 E HA 0.449 4.800 4.350 0.001 0.000 0.280 167 E C 0.421 177.048 176.600 0.046 0.000 1.092 167 E CA -0.430 56.029 56.400 0.098 0.000 0.862 167 E CB 0.528 30.264 29.700 0.060 0.000 1.066 167 E HN 0.443 nan 8.360 nan 0.000 0.396 168 L N 5.258 126.503 121.223 0.035 0.000 3.076 168 L HA 0.376 4.716 4.340 0.001 0.000 0.271 168 L C -1.121 175.417 176.870 -0.554 0.000 1.152 168 L CA 0.311 55.003 54.840 -0.246 0.000 0.996 168 L CB 0.652 42.545 42.059 -0.278 0.000 1.453 168 L HN 0.341 nan 8.230 nan 0.000 0.571 169 F N -0.196 119.733 119.950 -0.035 0.000 2.520 169 F HA 0.478 5.005 4.527 0.000 0.000 0.322 169 F C 0.572 176.353 175.800 -0.032 0.000 1.103 169 F CA -0.883 57.071 58.000 -0.076 0.000 0.926 169 F CB 1.455 40.379 39.000 -0.127 0.000 1.154 169 F HN -0.358 nan 8.300 nan 0.000 0.453 170 T N 4.691 119.324 114.554 0.131 0.000 2.799 170 T HA 0.197 4.547 4.350 0.001 0.000 0.296 170 T C 0.336 175.094 174.700 0.098 0.000 0.947 170 T CA -0.386 61.773 62.100 0.098 0.000 1.141 170 T CB -0.100 68.813 68.868 0.075 0.000 0.891 170 T HN 0.130 nan 8.240 nan 0.000 0.533 171 I N 7.171 127.787 120.570 0.077 0.000 2.752 171 I HA 0.110 4.281 4.170 0.001 0.000 0.286 171 I C -1.512 174.631 176.117 0.043 0.000 1.180 171 I CA -3.056 58.273 61.300 0.048 0.000 1.404 171 I CB -0.941 37.084 38.000 0.042 0.000 1.389 171 I HN 0.402 nan 8.210 nan 0.000 0.549 172 P HA 0.307 nan 4.420 nan 0.000 0.282 172 P C -0.338 176.984 177.300 0.036 0.000 1.249 172 P CA -0.539 62.584 63.100 0.037 0.000 0.806 172 P CB 1.555 33.268 31.700 0.022 0.000 0.984 173 E N 0.452 120.680 120.200 0.046 0.000 2.214 173 E HA 0.534 4.884 4.350 0.001 0.000 0.274 173 E C -0.690 175.937 176.600 0.045 0.000 0.977 173 E CA -1.017 55.409 56.400 0.042 0.000 0.827 173 E CB 1.788 31.516 29.700 0.046 0.000 1.130 173 E HN 0.437 nan 8.360 nan 0.000 0.394 174 A N 4.263 127.107 122.820 0.041 0.000 2.412 174 A HA 0.378 4.699 4.320 0.001 0.000 0.334 174 A C -0.278 177.328 177.584 0.037 0.000 1.419 174 A CA -0.421 51.644 52.037 0.046 0.000 0.930 174 A CB -0.001 19.027 19.000 0.046 0.000 1.149 174 A HN 0.596 nan 8.150 nan 0.000 0.515 175 R N 2.137 122.657 120.500 0.034 0.000 2.626 175 R HA 0.645 4.986 4.340 0.001 0.000 0.274 175 R C -2.007 174.296 176.300 0.005 0.000 1.031 175 R CA -0.756 55.354 56.100 0.017 0.000 0.898 175 R CB 1.212 31.519 30.300 0.012 0.000 1.222 175 R HN 0.398 nan 8.270 nan 0.000 0.455 176 I N 4.287 124.850 120.570 -0.012 0.000 2.347 176 I HA 0.331 4.502 4.170 0.001 0.000 0.283 176 I C -1.763 174.290 176.117 -0.105 0.000 1.058 176 I CA -2.145 59.129 61.300 -0.044 0.000 1.202 176 I CB 1.084 39.071 38.000 -0.020 0.000 1.386 176 I HN 0.534 nan 8.210 nan 0.000 0.475 186 L N 2.971 124.211 121.223 0.029 0.000 2.418 186 L HA 0.143 4.483 4.340 0.001 0.000 0.218 186 L C 2.146 179.017 176.870 0.001 0.000 1.125 186 L CA 1.005 55.849 54.840 0.007 0.000 0.835 186 L CB -0.112 41.943 42.059 -0.007 0.000 0.953 186 L HN 0.712 nan 8.230 nan 0.000 0.454 187 V N -4.676 115.242 119.914 0.007 0.000 3.644 187 V HA 0.211 4.331 4.120 0.001 0.000 0.267 187 V C -0.084 176.015 176.094 0.008 0.000 1.277 187 V CA 0.262 62.565 62.300 0.004 0.000 1.096 187 V CB 0.376 32.201 31.823 0.003 0.000 0.828 187 V HN 0.258 nan 8.190 nan 0.000 0.446 188 D N 0.961 121.368 120.400 0.013 0.000 2.337 188 D HA 0.363 5.003 4.640 0.001 0.000 0.238 188 D C -2.267 174.038 176.300 0.008 0.000 1.331 188 D CA -1.403 52.603 54.000 0.010 0.000 0.967 188 D CB 1.934 42.743 40.800 0.016 0.000 1.382 188 D HN 0.165 nan 8.370 nan 0.000 0.549 189 P HA -0.016 nan 4.420 nan 0.000 0.242 189 P C 0.959 178.253 177.300 -0.010 0.000 1.197 189 P CA 0.575 63.669 63.100 -0.011 0.000 0.765 189 P CB 0.055 31.738 31.700 -0.030 0.000 0.936 190 T N -4.675 109.876 114.554 -0.004 0.000 3.065 190 T HA 0.130 4.480 4.350 0.001 0.000 0.252 190 T C 0.851 175.556 174.700 0.007 0.000 1.099 190 T CA 0.089 62.188 62.100 -0.002 0.000 1.063 190 T CB 0.182 69.049 68.868 -0.002 0.000 0.948 190 T HN -0.012 nan 8.240 nan 0.000 0.506 191 K N 1.132 121.539 120.400 0.012 0.000 2.118 191 K HA 0.423 4.743 4.320 0.001 0.000 0.254 191 K C -0.148 176.467 176.600 0.024 0.000 0.961 191 K CA -0.771 55.527 56.287 0.019 0.000 0.876 191 K CB 1.585 34.099 32.500 0.023 0.000 1.077 191 K HN 0.076 nan 8.250 nan 0.000 0.440 195 K N 1.859 121.922 120.400 -0.562 0.000 2.218 195 K HA -0.058 4.262 4.320 0.001 0.000 0.205 195 K C 1.192 177.374 176.600 -0.697 0.000 1.046 195 K CA 2.053 57.722 56.287 -1.030 0.000 0.933 195 K CB -0.363 31.828 32.500 -0.514 0.000 0.728 195 K HN 0.313 nan 8.250 nan 0.000 0.454 196 S N 1.128 116.631 115.700 -0.328 0.000 2.607 196 S HA -0.023 4.447 4.470 0.001 0.000 0.224 196 S C 0.081 174.642 174.600 -0.065 0.000 0.969 196 S CA -0.123 57.988 58.200 -0.149 0.000 0.927 196 S CB -0.281 62.866 63.200 -0.088 0.000 0.772 196 S HN 0.328 nan 8.310 nan 0.000 0.533 197 D N 2.603 122.973 120.400 -0.050 0.000 2.472 197 D HA 0.006 4.646 4.640 0.001 0.000 0.248 197 D C -1.418 174.985 176.300 0.172 0.000 1.174 197 D CA -1.179 52.892 54.000 0.119 0.000 0.883 197 D CB 1.150 42.116 40.800 0.276 0.000 1.149 197 D HN 0.108 nan 8.370 nan 0.000 0.488 198 P HA -0.168 nan 4.420 nan 0.000 0.219 198 P C 0.149 177.510 177.300 0.102 0.000 1.144 198 P CA 0.981 64.133 63.100 0.086 0.000 0.806 198 P CB 0.192 31.923 31.700 0.052 0.000 0.771 199 N N -0.178 118.596 118.700 0.124 0.000 2.609 199 N HA 0.178 4.918 4.740 0.001 0.000 0.234 199 N C -1.859 173.651 175.510 -0.001 0.000 1.001 199 N CA -2.176 50.910 53.050 0.059 0.000 0.926 199 N CB 1.295 39.801 38.487 0.032 0.000 1.130 199 N HN -0.150 nan 8.380 nan 0.000 0.510 200 P HA -0.178 nan 4.420 nan 0.000 0.224 200 P C 0.191 177.040 177.300 -0.752 0.000 1.142 200 P CA 1.193 63.963 63.100 -0.550 0.000 0.778 200 P CB 0.133 31.691 31.700 -0.237 0.000 0.764 201 K N -1.122 119.061 120.400 -0.361 0.000 2.404 201 K HA 0.318 4.639 4.320 0.001 0.000 0.194 201 K C 1.736 178.222 176.600 -0.190 0.000 1.023 201 K CA 0.554 56.687 56.287 -0.256 0.000 1.094 201 K CB -0.135 32.286 32.500 -0.132 0.000 0.841 201 K HN 0.038 nan 8.250 nan 0.000 0.523 202 A N 1.485 124.207 122.820 -0.163 0.000 2.016 202 A HA -0.024 4.297 4.320 0.001 0.000 0.217 202 A C 0.658 178.303 177.584 0.103 0.000 1.162 202 A CA 0.604 52.659 52.037 0.031 0.000 0.662 202 A CB -0.368 18.734 19.000 0.169 0.000 0.812 202 A HN 0.443 nan 8.150 nan 0.000 0.450 203 Y N -3.602 116.696 120.300 -0.005 0.000 2.602 203 Y HA 0.784 5.335 4.550 0.001 0.000 0.342 203 Y C -0.757 175.135 175.900 -0.014 0.000 1.029 203 Y CA -1.901 56.195 58.100 -0.006 0.000 1.080 203 Y CB 1.026 39.483 38.460 -0.005 0.000 1.284 203 Y HN -0.117 nan 8.280 nan 0.000 0.485 204 I N 2.129 122.779 120.570 0.132 0.000 2.382 204 I HA 0.276 4.446 4.170 0.001 0.000 0.286 204 I C -0.249 175.930 176.117 0.103 0.000 1.002 204 I CA -0.456 60.874 61.300 0.051 0.000 1.135 204 I CB 1.971 39.973 38.000 0.004 0.000 1.288 204 I HN 0.774 nan 8.210 nan 0.000 0.448 205 T N 5.808 120.422 114.554 0.099 0.000 2.868 205 T HA 0.267 4.617 4.350 0.001 0.000 0.292 205 T C 1.432 176.111 174.700 -0.035 0.000 1.028 205 T CA -0.288 61.849 62.100 0.062 0.000 1.059 205 T CB 0.966 69.877 68.868 0.071 0.000 0.991 205 T HN 0.438 nan 8.240 nan 0.000 0.531 206 L N 1.897 123.065 121.223 -0.091 0.000 2.275 206 L HA 0.057 4.397 4.340 0.001 0.000 0.215 206 L C 1.758 178.517 176.870 -0.185 0.000 1.119 206 L CA 1.116 55.855 54.840 -0.167 0.000 0.790 206 L CB -0.186 41.742 42.059 -0.218 0.000 0.919 206 L HN 0.577 nan 8.230 nan 0.000 0.443 207 L N -1.426 119.688 121.223 -0.182 0.000 2.607 207 L HA 0.109 4.449 4.340 0.001 0.000 0.228 207 L C 0.001 176.825 176.870 -0.078 0.000 1.123 207 L CA -0.384 54.345 54.840 -0.185 0.000 0.890 207 L CB -0.100 41.796 42.059 -0.272 0.000 1.103 207 L HN 0.038 nan 8.230 nan 0.000 0.468 208 D N 1.865 122.231 120.400 -0.058 0.000 2.455 208 D HA 0.046 4.686 4.640 0.001 0.000 0.241 208 D C -0.021 176.263 176.300 -0.027 0.000 1.138 208 D CA 0.153 54.132 54.000 -0.034 0.000 0.877 208 D CB 0.865 41.644 40.800 -0.036 0.000 1.187 208 D HN 0.185 nan 8.370 nan 0.000 0.451 209 D N 0.236 120.628 120.400 -0.013 0.000 2.371 209 D HA 0.224 4.864 4.640 0.001 0.000 0.242 209 D C 0.919 177.208 176.300 -0.019 0.000 1.218 209 D CA -0.603 53.394 54.000 -0.005 0.000 0.945 209 D CB 0.487 41.289 40.800 0.004 0.000 1.137 209 D HN 0.198 nan 8.370 nan 0.000 0.464 210 A N 0.428 123.237 122.820 -0.017 0.000 1.940 210 A HA -0.262 4.059 4.320 0.001 0.000 0.219 210 A C 1.994 179.561 177.584 -0.027 0.000 1.176 210 A CA 1.986 54.008 52.037 -0.025 0.000 0.631 210 A CB -0.821 18.166 19.000 -0.021 0.000 0.814 210 A HN 0.682 nan 8.150 nan 0.000 0.446 211 K N -0.876 119.511 120.400 -0.022 0.000 2.025 211 K HA -0.126 4.195 4.320 0.001 0.000 0.207 211 K C 1.959 178.541 176.600 -0.029 0.000 1.049 211 K CA 1.833 58.106 56.287 -0.023 0.000 0.933 211 K CB -0.377 32.112 32.500 -0.017 0.000 0.714 211 K HN 0.445 nan 8.250 nan 0.000 0.438 212 T N 2.067 116.602 114.554 -0.032 0.000 2.788 212 T HA -0.090 4.261 4.350 0.001 0.000 0.268 212 T C 1.919 176.588 174.700 -0.052 0.000 1.044 212 T CA 1.385 63.459 62.100 -0.043 0.000 1.139 212 T CB -0.137 68.705 68.868 -0.043 0.000 0.867 212 T HN 0.201 nan 8.240 nan 0.000 0.454 213 I N 0.861 121.402 120.570 -0.048 0.000 2.179 213 I HA -0.186 3.985 4.170 0.001 0.000 0.242 213 I C 2.749 178.832 176.117 -0.057 0.000 1.088 213 I CA 1.520 62.787 61.300 -0.055 0.000 1.357 213 I CB -0.435 37.531 38.000 -0.055 0.000 1.051 213 I HN 0.327 nan 8.210 nan 0.000 0.409 214 E N 1.333 121.503 120.200 -0.050 0.000 2.017 214 E HA -0.228 4.122 4.350 0.001 0.000 0.193 214 E C 2.269 178.845 176.600 -0.040 0.000 0.997 214 E CA 1.283 57.655 56.400 -0.046 0.000 0.804 214 E CB 0.146 29.825 29.700 -0.036 0.000 0.757 214 E HN 0.267 nan 8.360 nan 0.000 0.448 215 K N 0.657 121.035 120.400 -0.036 0.000 2.001 215 K HA -0.221 4.099 4.320 0.001 0.000 0.214 215 K C 2.200 178.776 176.600 -0.039 0.000 1.050 215 K CA 1.479 57.746 56.287 -0.033 0.000 0.934 215 K CB -0.363 32.116 32.500 -0.034 0.000 0.718 215 K HN 0.082 nan 8.250 nan 0.000 0.443 216 K N 0.542 120.910 120.400 -0.053 0.000 2.160 216 K HA -0.104 4.216 4.320 0.001 0.000 0.206 216 K C 2.124 178.695 176.600 -0.049 0.000 1.047 216 K CA 1.107 57.356 56.287 -0.064 0.000 0.930 216 K CB -0.103 32.346 32.500 -0.087 0.000 0.720 216 K HN 0.183 nan 8.250 nan 0.000 0.450 217 I N 0.384 120.926 120.570 -0.047 0.000 2.716 217 I HA -0.178 3.992 4.170 0.001 0.000 0.259 217 I C 1.808 177.911 176.117 -0.023 0.000 1.172 217 I CA 0.811 62.084 61.300 -0.044 0.000 1.478 217 I CB 0.022 37.980 38.000 -0.070 0.000 1.104 217 I HN 0.092 nan 8.210 nan 0.000 0.439 218 K N 0.422 120.812 120.400 -0.016 0.000 2.228 218 K HA 0.045 4.365 4.320 0.001 0.000 0.202 218 K C 1.028 177.636 176.600 0.013 0.000 1.051 218 K CA 0.428 56.718 56.287 0.007 0.000 0.960 218 K CB 0.131 32.634 32.500 0.004 0.000 0.743 218 K HN 0.219 nan 8.250 nan 0.000 0.458 225 E N 1.701 121.912 120.200 0.018 0.000 2.208 225 E HA 0.069 4.419 4.350 0.001 0.000 0.193 225 E C 1.286 177.838 176.600 -0.079 0.000 0.988 225 E CA 0.925 57.323 56.400 -0.003 0.000 0.828 225 E CB -0.175 29.549 29.700 0.041 0.000 0.763 225 E HN 0.592 nan 8.360 nan 0.000 0.478 226 G N 1.819 110.485 108.800 -0.223 0.000 2.249 226 G HA2 -0.287 3.674 3.960 0.001 0.000 0.273 226 G HA3 -0.287 3.674 3.960 0.001 0.000 0.273 226 G C 0.170 174.898 174.900 -0.286 0.000 1.036 226 G CA 0.900 45.605 45.100 -0.658 0.000 0.824 226 G HN 0.440 nan 8.290 nan 0.000 0.504 227 T N -1.867 112.729 114.554 0.069 0.000 2.881 227 T HA 0.641 4.991 4.350 0.001 0.000 0.290 227 T C 0.190 174.983 174.700 0.155 0.000 1.000 227 T CA -1.144 61.024 62.100 0.114 0.000 0.978 227 T CB 1.525 70.415 68.868 0.037 0.000 0.997 227 T HN 0.577 nan 8.240 nan 0.000 0.443 228 I N 4.018 124.615 120.570 0.045 0.000 2.270 228 I HA 0.358 4.528 4.170 0.001 0.000 0.300 228 I C 0.714 176.769 176.117 -0.103 0.000 1.186 228 I CA -0.105 61.094 61.300 -0.167 0.000 1.431 228 I CB -0.977 36.821 38.000 -0.338 0.000 1.485 228 I HN 0.603 nan 8.210 nan 0.000 0.650 229 R N 3.922 124.373 120.500 -0.082 0.000 2.771 229 R HA 0.396 4.736 4.340 0.001 0.000 0.274 229 R C -1.525 174.773 176.300 -0.003 0.000 0.987 229 R CA -0.683 55.409 56.100 -0.013 0.000 0.908 229 R CB 3.023 33.328 30.300 0.007 0.000 1.213 229 R HN 0.311 nan 8.270 nan 0.000 0.468 238 I N 1.855 122.306 120.570 -0.198 0.000 2.703 238 I HA 0.099 4.269 4.170 0.001 0.000 0.259 238 I C 2.394 178.382 176.117 -0.214 0.000 1.151 238 I CA 1.142 62.275 61.300 -0.278 0.000 1.470 238 I CB -0.106 37.621 38.000 -0.456 0.000 1.112 238 I HN 0.106 nan 8.210 nan 0.000 0.437 239 S N 1.136 116.675 115.700 -0.268 0.000 2.423 239 S HA -0.166 4.305 4.470 0.001 0.000 0.231 239 S C 1.707 176.246 174.600 -0.102 0.000 1.014 239 S CA 1.296 59.256 58.200 -0.401 0.000 0.965 239 S CB -0.238 62.429 63.200 -0.889 0.000 0.785 239 S HN 0.459 nan 8.310 nan 0.000 0.495 240 N N 1.259 119.921 118.700 -0.064 0.000 2.171 240 N HA 0.003 4.743 4.740 0.001 0.000 0.184 240 N C 1.468 177.033 175.510 0.092 0.000 1.021 240 N CA 0.798 53.866 53.050 0.030 0.000 0.854 240 N CB -0.359 38.131 38.487 0.004 0.000 0.994 240 N HN 0.102 nan 8.380 nan 0.000 0.426 241 L N 0.855 122.137 121.223 0.098 0.000 2.046 241 L HA -0.034 4.306 4.340 0.001 0.000 0.208 241 L C 2.194 179.257 176.870 0.322 0.000 1.077 241 L CA 1.115 56.071 54.840 0.193 0.000 0.747 241 L CB -1.235 41.006 42.059 0.303 0.000 0.896 241 L HN 0.300 nan 8.230 nan 0.000 0.432 242 L N -0.739 120.686 121.223 0.337 0.000 2.012 242 L HA -0.261 4.080 4.340 0.001 0.000 0.210 242 L C 2.341 179.374 176.870 0.271 0.000 1.073 242 L CA 1.164 56.217 54.840 0.356 0.000 0.748 242 L CB -0.426 41.787 42.059 0.257 0.000 0.891 242 L HN 0.350 nan 8.230 nan 0.000 0.431 243 N N -0.018 118.827 118.700 0.242 0.000 2.223 243 N HA -0.128 4.612 4.740 0.001 0.000 0.185 243 N C 1.793 177.392 175.510 0.147 0.000 1.016 243 N CA 1.188 54.346 53.050 0.179 0.000 0.863 243 N CB -0.080 38.519 38.487 0.186 0.000 0.983 243 N HN 0.320 nan 8.380 nan 0.000 0.429 244 I N -0.619 120.042 120.570 0.152 0.000 2.193 244 I HA -0.273 3.897 4.170 0.001 0.000 0.240 244 I C 2.024 178.230 176.117 0.148 0.000 1.084 244 I CA 0.822 62.191 61.300 0.115 0.000 1.365 244 I CB -0.336 37.708 38.000 0.072 0.000 1.064 244 I HN 0.071 nan 8.210 nan 0.000 0.410 245 Y N 1.560 121.874 120.300 0.024 0.000 2.036 245 Y HA -0.337 4.214 4.550 0.001 0.000 0.273 245 Y C 3.064 178.989 175.900 0.042 0.000 1.135 245 Y CA 1.475 59.575 58.100 -0.000 0.000 1.106 245 Y CB -1.016 37.427 38.460 -0.028 0.000 0.976 245 Y HN 0.142 nan 8.280 nan 0.000 0.483 246 S N -1.435 114.432 115.700 0.279 0.000 2.444 246 S HA -0.254 4.216 4.470 0.001 0.000 0.244 246 S C 1.925 176.590 174.600 0.109 0.000 1.025 246 S CA 2.554 60.832 58.200 0.129 0.000 0.995 246 S CB -0.774 62.470 63.200 0.072 0.000 0.781 246 S HN 0.757 nan 8.310 nan 0.000 0.496 247 T N -1.945 112.678 114.554 0.115 0.000 2.971 247 T HA 0.332 4.682 4.350 0.001 0.000 0.252 247 T C 1.559 176.303 174.700 0.073 0.000 1.022 247 T CA -0.006 62.135 62.100 0.068 0.000 0.980 247 T CB -0.204 68.682 68.868 0.031 0.000 1.044 247 T HN 0.373 nan 8.240 nan 0.000 0.501 248 L N 1.856 123.143 121.223 0.106 0.000 2.446 248 L HA 0.195 4.535 4.340 0.001 0.000 0.219 248 L C 2.807 179.739 176.870 0.104 0.000 1.116 248 L CA 1.199 56.099 54.840 0.100 0.000 0.844 248 L CB -0.164 41.940 42.059 0.076 0.000 0.970 248 L HN 0.489 nan 8.230 nan 0.000 0.457 249 S N -1.553 114.237 115.700 0.149 0.000 2.483 249 S HA 0.147 4.617 4.470 0.001 0.000 0.221 249 S C 1.616 176.283 174.600 0.112 0.000 1.030 249 S CA 0.587 58.886 58.200 0.165 0.000 0.925 249 S CB 0.849 64.239 63.200 0.316 0.000 0.795 249 S HN 0.436 nan 8.310 nan 0.000 0.511 250 G N 1.046 109.899 108.800 0.088 0.000 2.225 250 G HA2 -0.256 3.705 3.960 0.001 0.000 0.254 250 G HA3 -0.256 3.705 3.960 0.001 0.000 0.254 250 G C 0.076 175.003 174.900 0.044 0.000 0.988 250 G CA 0.310 45.442 45.100 0.054 0.000 0.625 250 G HN 0.657 nan 8.290 nan 0.000 0.527 251 Q N 0.507 120.340 119.800 0.056 0.000 2.414 251 Q HA 0.560 4.900 4.340 0.001 0.000 0.206 251 Q C 0.666 176.673 176.000 0.011 0.000 1.058 251 Q CA 0.377 56.197 55.803 0.027 0.000 1.025 251 Q CB 0.867 29.613 28.738 0.014 0.000 1.196 251 Q HN 0.761 nan 8.270 nan 0.000 0.586 252 S N -1.228 114.468 115.700 -0.006 0.000 2.621 252 S HA 0.379 4.850 4.470 0.001 0.000 0.302 252 S C 0.906 175.492 174.600 -0.024 0.000 1.093 252 S CA -0.815 57.374 58.200 -0.017 0.000 1.017 252 S CB 0.731 63.918 63.200 -0.022 0.000 1.077 252 S HN 0.630 nan 8.310 nan 0.000 0.517 253 I N 1.138 121.684 120.570 -0.040 0.000 2.226 253 I HA -0.158 4.013 4.170 0.001 0.000 0.245 253 I C 2.583 178.687 176.117 -0.022 0.000 1.100 253 I CA 1.452 62.730 61.300 -0.037 0.000 1.374 253 I CB -0.517 37.421 38.000 -0.104 0.000 1.057 253 I HN 0.789 nan 8.210 nan 0.000 0.413 254 E N 0.643 120.822 120.200 -0.034 0.000 2.118 254 E HA -0.296 4.054 4.350 0.001 0.000 0.195 254 E C 2.012 178.611 176.600 -0.002 0.000 0.992 254 E CA 1.513 57.903 56.400 -0.017 0.000 0.804 254 E CB -0.180 29.506 29.700 -0.023 0.000 0.741 254 E HN 0.555 nan 8.360 nan 0.000 0.458 255 E N 0.662 120.859 120.200 -0.006 0.000 2.371 255 E HA -0.098 4.253 4.350 0.001 0.000 0.194 255 E C 1.945 178.552 176.600 0.012 0.000 1.012 255 E CA 0.200 56.599 56.400 -0.001 0.000 0.860 255 E CB 0.191 29.887 29.700 -0.006 0.000 0.811 255 E HN 0.225 nan 8.360 nan 0.000 0.502 256 L N 0.430 121.666 121.223 0.021 0.000 2.202 256 L HA 0.012 4.353 4.340 0.001 0.000 0.205 256 L C 2.263 179.230 176.870 0.162 0.000 1.083 256 L CA 0.562 55.448 54.840 0.076 0.000 0.790 256 L CB -0.132 41.925 42.059 -0.004 0.000 0.942 256 L HN 0.100 nan 8.230 nan 0.000 0.452 257 E N 0.214 120.461 120.200 0.079 0.000 2.033 257 E HA -0.310 4.040 4.350 0.001 0.000 0.199 257 E C 2.160 178.809 176.600 0.081 0.000 1.011 257 E CA 1.480 57.922 56.400 0.070 0.000 0.815 257 E CB -0.137 29.585 29.700 0.037 0.000 0.755 257 E HN 0.266 nan 8.360 nan 0.000 0.451 258 R N 0.750 121.279 120.500 0.048 0.000 2.154 258 R HA -0.308 4.033 4.340 0.001 0.000 0.236 258 R C 2.561 178.875 176.300 0.024 0.000 1.121 258 R CA 2.345 58.462 56.100 0.029 0.000 0.915 258 R CB -0.347 29.959 30.300 0.011 0.000 0.856 258 R HN 0.197 nan 8.270 nan 0.000 0.431 259 Q N -0.988 118.817 119.800 0.009 0.000 2.156 259 Q HA -0.230 4.110 4.340 0.001 0.000 0.211 259 Q C 0.710 176.621 176.000 -0.149 0.000 0.995 259 Q CA 2.041 57.790 55.803 -0.090 0.000 0.877 259 Q CB -0.051 28.607 28.738 -0.133 0.000 0.920 259 Q HN 0.497 nan 8.270 nan 0.000 0.416 260 Y N 0.672 120.993 120.300 0.034 0.000 2.625 260 Y HA 0.218 4.769 4.550 0.001 0.000 0.285 260 Y C -0.329 175.587 175.900 0.027 0.000 1.168 260 Y CA -0.367 57.768 58.100 0.057 0.000 1.250 260 Y CB 0.506 39.014 38.460 0.079 0.000 1.130 260 Y HN -0.010 nan 8.280 nan 0.000 0.526 261 E N 0.919 121.182 120.200 0.105 0.000 2.491 261 E HA 0.052 4.403 4.350 0.001 0.000 0.250 261 E C 1.021 177.657 176.600 0.061 0.000 1.061 261 E CA 1.057 57.496 56.400 0.066 0.000 0.942 261 E CB 0.247 29.967 29.700 0.034 0.000 0.957 261 E HN 0.735 nan 8.360 nan 0.000 0.480 262 G N 3.621 112.458 108.800 0.062 0.000 2.141 262 G HA2 -0.284 3.676 3.960 0.001 0.000 0.242 262 G HA3 -0.284 3.676 3.960 0.001 0.000 0.242 262 G C 0.118 175.054 174.900 0.058 0.000 0.982 262 G CA 0.349 45.475 45.100 0.044 0.000 0.662 262 G HN 0.442 nan 8.290 nan 0.000 0.527 263 K N -0.447 120.017 120.400 0.107 0.000 2.280 263 K HA 0.735 5.055 4.320 0.001 0.000 0.234 263 K C 0.831 177.511 176.600 0.133 0.000 1.028 263 K CA -0.455 55.915 56.287 0.138 0.000 0.882 263 K CB 1.672 34.309 32.500 0.228 0.000 1.194 263 K HN 0.265 nan 8.250 nan 0.000 0.458 264 G N -0.515 108.359 108.800 0.123 0.000 2.971 264 G HA2 0.201 4.162 3.960 0.001 0.000 0.235 264 G HA3 0.201 4.162 3.960 0.001 0.000 0.235 264 G C -0.359 174.698 174.900 0.262 0.000 1.351 264 G CA -0.274 44.851 45.100 0.043 0.000 1.039 264 G HN 0.510 nan 8.290 nan 0.000 0.563 265 Y N 0.433 120.780 120.300 0.078 0.000 2.475 265 Y HA 0.131 4.681 4.550 0.001 0.000 0.289 265 Y C 2.741 178.741 175.900 0.168 0.000 1.121 265 Y CA 0.195 58.366 58.100 0.118 0.000 1.257 265 Y CB -0.894 37.606 38.460 0.067 0.000 1.026 265 Y HN 0.465 nan 8.280 nan 0.000 0.555 266 G N 0.546 109.505 108.800 0.265 0.000 2.421 266 G HA2 -0.197 3.764 3.960 0.001 0.000 0.216 266 G HA3 -0.197 3.764 3.960 0.001 0.000 0.216 266 G C 1.783 176.793 174.900 0.184 0.000 1.171 266 G CA 1.932 47.140 45.100 0.181 0.000 0.775 266 G HN 0.316 nan 8.290 nan 0.000 0.543 267 V N -1.493 118.556 119.914 0.226 0.000 2.307 267 V HA -0.040 4.081 4.120 0.001 0.000 0.245 267 V C 2.455 178.752 176.094 0.338 0.000 1.045 267 V CA 1.759 64.213 62.300 0.256 0.000 1.024 267 V CB -1.109 30.885 31.823 0.285 0.000 0.651 267 V HN 0.198 nan 8.190 nan 0.000 0.449 268 F N 1.824 121.916 119.950 0.238 0.000 2.120 268 F HA -0.159 4.368 4.527 0.001 0.000 0.300 268 F C 2.419 178.244 175.800 0.043 0.000 1.095 268 F CA 2.302 60.312 58.000 0.017 0.000 1.249 268 F CB -0.354 38.489 39.000 -0.262 0.000 0.995 268 F HN 0.042 nan 8.300 nan 0.000 0.480 269 K N -0.351 120.090 120.400 0.067 0.000 2.211 269 K HA -0.039 4.281 4.320 0.001 0.000 0.203 269 K C 2.199 178.744 176.600 -0.091 0.000 1.050 269 K CA 0.885 57.142 56.287 -0.050 0.000 0.945 269 K CB -0.310 32.236 32.500 0.076 0.000 0.732 269 K HN 0.373 nan 8.250 nan 0.000 0.451 270 A N 1.380 124.191 122.820 -0.016 0.000 1.903 270 A HA -0.115 4.205 4.320 0.001 0.000 0.213 270 A C 1.636 179.186 177.584 -0.056 0.000 1.185 270 A CA 1.197 53.223 52.037 -0.018 0.000 0.628 270 A CB -0.177 18.844 19.000 0.035 0.000 0.830 270 A HN 0.110 nan 8.150 nan 0.000 0.446 271 D N -0.219 120.167 120.400 -0.023 0.000 2.144 271 D HA -0.138 4.502 4.640 0.001 0.000 0.199 271 D C 1.814 177.924 176.300 -0.318 0.000 0.984 271 D CA 1.391 55.365 54.000 -0.043 0.000 0.834 271 D CB -0.159 40.766 40.800 0.208 0.000 0.955 271 D HN 0.377 nan 8.370 nan 0.000 0.465 272 L N 0.559 121.465 121.223 -0.527 0.000 2.179 272 L HA 0.094 4.434 4.340 0.001 0.000 0.208 272 L C 1.969 178.573 176.870 -0.443 0.000 1.096 272 L CA 1.335 55.682 54.840 -0.822 0.000 0.779 272 L CB -0.499 41.039 42.059 -0.868 0.000 0.922 272 L HN -0.095 nan 8.230 nan 0.000 0.443 273 A N -1.265 121.391 122.820 -0.274 0.000 2.119 273 A HA -0.092 4.229 4.320 0.001 0.000 0.217 273 A C 2.061 179.559 177.584 -0.143 0.000 1.153 273 A CA 1.043 52.978 52.037 -0.170 0.000 0.692 273 A CB -0.322 18.611 19.000 -0.112 0.000 0.799 273 A HN 0.557 nan 8.150 nan 0.000 0.458 274 Q N -0.842 118.865 119.800 -0.156 0.000 2.302 274 Q HA -0.007 4.333 4.340 0.001 0.000 0.202 274 Q C 2.258 178.189 176.000 -0.116 0.000 0.936 274 Q CA 1.422 57.161 55.803 -0.108 0.000 0.886 274 Q CB -0.482 28.212 28.738 -0.073 0.000 0.986 274 Q HN 0.634 nan 8.270 nan 0.000 0.487 275 V N -1.040 118.761 119.914 -0.189 0.000 2.719 275 V HA -0.065 4.056 4.120 0.001 0.000 0.252 275 V C 1.878 177.902 176.094 -0.116 0.000 1.065 275 V CA 0.999 63.206 62.300 -0.154 0.000 1.086 275 V CB -0.166 31.520 31.823 -0.229 0.000 0.700 275 V HN 0.061 nan 8.190 nan 0.000 0.467 276 V N 0.243 120.071 119.914 -0.143 0.000 2.649 276 V HA -0.024 4.097 4.120 0.001 0.000 0.248 276 V C 2.402 178.451 176.094 -0.076 0.000 1.054 276 V CA 2.092 64.334 62.300 -0.098 0.000 1.073 276 V CB -0.277 31.481 31.823 -0.107 0.000 0.699 276 V HN 0.490 nan 8.190 nan 0.000 0.463 277 I N -0.328 120.197 120.570 -0.076 0.000 2.353 277 I HA -0.105 4.065 4.170 0.001 0.000 0.248 277 I C 2.550 178.642 176.117 -0.043 0.000 1.119 277 I CA 0.932 62.198 61.300 -0.056 0.000 1.417 277 I CB -0.245 37.725 38.000 -0.051 0.000 1.078 277 I HN 0.245 nan 8.210 nan 0.000 0.421 278 E N 0.468 120.643 120.200 -0.042 0.000 2.106 278 E HA -0.141 4.209 4.350 0.001 0.000 0.192 278 E C 2.243 178.833 176.600 -0.017 0.000 0.984 278 E CA 1.345 57.731 56.400 -0.024 0.000 0.806 278 E CB -0.573 29.116 29.700 -0.019 0.000 0.750 278 E HN 0.367 nan 8.360 nan 0.000 0.458 279 T N 1.388 115.929 114.554 -0.023 0.000 2.737 279 T HA -0.013 4.337 4.350 0.001 0.000 0.265 279 T C 1.929 176.592 174.700 -0.061 0.000 1.038 279 T CA 0.704 62.795 62.100 -0.014 0.000 1.144 279 T CB -0.106 68.768 68.868 0.010 0.000 0.866 279 T HN 0.090 nan 8.240 nan 0.000 0.434 280 L N 0.450 121.623 121.223 -0.084 0.000 2.395 280 L HA 0.122 4.462 4.340 0.001 0.000 0.218 280 L C 2.793 179.626 176.870 -0.062 0.000 1.130 280 L CA 0.579 55.351 54.840 -0.113 0.000 0.826 280 L CB -0.445 41.549 42.059 -0.108 0.000 0.941 280 L HN 0.155 nan 8.230 nan 0.000 0.451 281 R N 0.905 121.386 120.500 -0.032 0.000 2.081 281 R HA -0.115 4.225 4.340 0.001 0.000 0.235 281 R C -0.574 175.737 176.300 0.020 0.000 1.131 281 R CA 1.348 57.447 56.100 -0.002 0.000 0.960 281 R CB -0.785 29.513 30.300 -0.004 0.000 0.856 281 R HN 0.274 nan 8.270 nan 0.000 0.436 282 P HA -0.027 nan 4.420 nan 0.000 0.227 282 P C 1.317 178.649 177.300 0.053 0.000 1.161 282 P CA 0.937 64.058 63.100 0.035 0.000 0.788 282 P CB 0.029 31.746 31.700 0.029 0.000 0.822 283 I N -0.157 120.423 120.570 0.017 0.000 2.406 283 I HA -0.161 4.009 4.170 0.001 0.000 0.249 283 I C 2.431 178.592 176.117 0.073 0.000 1.122 283 I CA 1.270 62.575 61.300 0.010 0.000 1.431 283 I CB -0.509 37.420 38.000 -0.118 0.000 1.087 283 I HN -0.023 nan 8.210 nan 0.000 0.424 284 Q N 0.475 120.317 119.800 0.070 0.000 2.245 284 Q HA -0.149 4.192 4.340 0.001 0.000 0.201 284 Q C 1.891 178.078 176.000 0.311 0.000 0.955 284 Q CA 0.979 56.874 55.803 0.155 0.000 0.870 284 Q CB 0.068 28.882 28.738 0.126 0.000 0.945 284 Q HN 0.528 nan 8.270 nan 0.000 0.461 285 E N 0.840 121.165 120.200 0.208 0.000 2.028 285 E HA -0.128 4.222 4.350 0.001 0.000 0.191 285 E C 2.034 178.766 176.600 0.220 0.000 0.988 285 E CA 0.739 57.253 56.400 0.191 0.000 0.799 285 E CB 0.056 29.811 29.700 0.090 0.000 0.755 285 E HN 0.199 nan 8.360 nan 0.000 0.447 286 R N -0.173 120.453 120.500 0.210 0.000 2.096 286 R HA -0.172 4.169 4.340 0.001 0.000 0.235 286 R C 2.366 178.900 176.300 0.391 0.000 1.127 286 R CA 1.397 57.656 56.100 0.264 0.000 0.968 286 R CB -0.415 30.055 30.300 0.283 0.000 0.861 286 R HN 0.287 nan 8.270 nan 0.000 0.440 287 Y N 0.916 121.341 120.300 0.207 0.000 2.128 287 Y HA -0.286 4.264 4.550 0.001 0.000 0.284 287 Y C 1.969 177.923 175.900 0.090 0.000 1.154 287 Y CA 1.906 60.081 58.100 0.125 0.000 1.149 287 Y CB -0.411 38.011 38.460 -0.063 0.000 0.976 287 Y HN 0.125 nan 8.280 nan 0.000 0.505 288 H N -1.940 117.207 119.070 0.127 0.000 2.387 288 H HA -0.159 4.398 4.556 0.001 0.000 0.299 288 H C 2.250 177.586 175.328 0.013 0.000 1.090 288 H CA 1.835 57.888 56.048 0.009 0.000 1.332 288 H CB -0.314 29.515 29.762 0.113 0.000 1.386 288 H HN 0.526 nan 8.280 nan 0.000 0.516 289 H N -0.830 118.267 119.070 0.045 0.000 2.389 289 H HA -0.117 4.440 4.556 0.001 0.000 0.299 289 H C 0.407 175.651 175.328 -0.140 0.000 1.081 289 H CA 0.211 56.208 56.048 -0.084 0.000 1.345 289 H CB 0.099 29.758 29.762 -0.172 0.000 1.393 289 H HN 0.284 nan 8.280 nan 0.000 0.520 293 S N 1.240 116.854 115.700 -0.143 0.000 2.584 293 S HA 0.118 4.589 4.470 0.001 0.000 0.273 293 S C 0.728 175.282 174.600 -0.076 0.000 1.311 293 S CA -0.176 57.899 58.200 -0.208 0.000 1.034 293 S CB 0.732 63.646 63.200 -0.477 0.000 0.939 293 S HN 0.360 nan 8.310 nan 0.000 0.513 294 E N 2.136 122.300 120.200 -0.061 0.000 2.465 294 E HA 0.211 4.562 4.350 0.001 0.000 0.195 294 E C 0.711 177.323 176.600 0.020 0.000 1.028 294 E CA -0.209 56.185 56.400 -0.010 0.000 0.899 294 E CB 0.194 29.887 29.700 -0.012 0.000 1.032 294 E HN 0.477 nan 8.360 nan 0.000 0.468 295 E N 0.697 120.910 120.200 0.022 0.000 2.285 295 E HA -0.064 4.286 4.350 0.001 0.000 0.194 295 E C 1.680 178.442 176.600 0.269 0.000 0.997 295 E CA 0.166 56.627 56.400 0.102 0.000 0.845 295 E CB 0.156 29.857 29.700 0.002 0.000 0.782 295 E HN 0.332 nan 8.360 nan 0.000 0.491 296 L N 1.697 123.091 121.223 0.285 0.000 1.976 296 L HA -0.181 4.159 4.340 0.001 0.000 0.209 296 L C 1.658 178.572 176.870 0.075 0.000 1.071 296 L CA 1.948 56.922 54.840 0.224 0.000 0.746 296 L CB -0.495 41.664 42.059 0.167 0.000 0.890 296 L HN -0.064 nan 8.230 nan 0.000 0.432 297 D N -0.845 119.587 120.400 0.053 0.000 2.218 297 D HA -0.175 4.465 4.640 0.001 0.000 0.204 297 D C 2.362 178.682 176.300 0.033 0.000 0.976 297 D CA 0.873 54.888 54.000 0.026 0.000 0.853 297 D CB 0.064 40.874 40.800 0.017 0.000 0.939 297 D HN 0.282 nan 8.370 nan 0.000 0.481 298 R N -0.202 120.330 120.500 0.054 0.000 2.119 298 R HA 0.004 4.345 4.340 0.001 0.000 0.222 298 R C 2.272 178.605 176.300 0.056 0.000 1.088 298 R CA 0.257 56.389 56.100 0.053 0.000 0.984 298 R CB -0.017 30.318 30.300 0.059 0.000 0.884 298 R HN -0.019 nan 8.270 nan 0.000 0.447 299 V N 0.720 120.674 119.914 0.067 0.000 2.427 299 V HA -0.190 3.931 4.120 0.001 0.000 0.248 299 V C 2.003 178.104 176.094 0.012 0.000 1.051 299 V CA 1.509 63.831 62.300 0.037 0.000 1.048 299 V CB -0.229 31.584 31.823 -0.016 0.000 0.666 299 V HN 0.306 nan 8.190 nan 0.000 0.456 300 L N -0.588 120.638 121.223 0.006 0.000 2.156 300 L HA -0.110 4.231 4.340 0.001 0.000 0.208 300 L C 2.279 179.175 176.870 0.043 0.000 1.095 300 L CA 1.181 56.031 54.840 0.018 0.000 0.770 300 L CB -0.582 41.474 42.059 -0.005 0.000 0.914 300 L HN 0.313 nan 8.230 nan 0.000 0.439 301 D N 0.006 120.426 120.400 0.034 0.000 2.084 301 D HA -0.169 4.472 4.640 0.001 0.000 0.196 301 D C 2.163 178.483 176.300 0.034 0.000 0.985 301 D CA 1.018 55.038 54.000 0.034 0.000 0.826 301 D CB -0.026 40.791 40.800 0.028 0.000 0.978 301 D HN 0.231 nan 8.370 nan 0.000 0.456 302 E N 0.256 120.474 120.200 0.031 0.000 2.118 302 E HA -0.121 4.230 4.350 0.001 0.000 0.195 302 E C 2.095 178.706 176.600 0.019 0.000 0.992 302 E CA 1.022 57.436 56.400 0.024 0.000 0.804 302 E CB -0.236 29.480 29.700 0.027 0.000 0.741 302 E HN 0.304 nan 8.360 nan 0.000 0.458 303 G N 1.106 109.927 108.800 0.035 0.000 2.404 303 G HA2 -0.186 3.774 3.960 0.001 0.000 0.215 303 G HA3 -0.186 3.774 3.960 0.001 0.000 0.215 303 G C 1.724 176.633 174.900 0.015 0.000 1.174 303 G CA 1.012 46.142 45.100 0.049 0.000 0.780 303 G HN 0.361 nan 8.290 nan 0.000 0.537 304 A N 0.515 123.377 122.820 0.069 0.000 1.930 304 A HA 0.042 4.362 4.320 0.001 0.000 0.217 304 A C 2.111 179.691 177.584 -0.007 0.000 1.175 304 A CA 1.856 53.923 52.037 0.051 0.000 0.627 304 A CB -0.378 18.687 19.000 0.108 0.000 0.815 304 A HN 0.435 nan 8.150 nan 0.000 0.443 305 E N -0.109 120.096 120.200 0.007 0.000 2.058 305 E HA -0.213 4.138 4.350 0.001 0.000 0.194 305 E C 2.050 178.648 176.600 -0.003 0.000 0.997 305 E CA 1.501 57.906 56.400 0.007 0.000 0.801 305 E CB -0.099 29.608 29.700 0.012 0.000 0.746 305 E HN 0.578 nan 8.360 nan 0.000 0.450 306 K N -0.028 120.361 120.400 -0.020 0.000 2.057 306 K HA -0.111 4.210 4.320 0.001 0.000 0.206 306 K C 2.163 178.767 176.600 0.007 0.000 1.050 306 K CA 0.982 57.263 56.287 -0.010 0.000 0.935 306 K CB -0.115 32.366 32.500 -0.032 0.000 0.715 306 K HN 0.049 nan 8.250 nan 0.000 0.439 307 A N 1.848 124.605 122.820 -0.105 0.000 1.877 307 A HA -0.218 4.102 4.320 0.001 0.000 0.216 307 A C 1.843 179.466 177.584 0.064 0.000 1.186 307 A CA 1.867 53.841 52.037 -0.105 0.000 0.620 307 A CB -0.851 17.657 19.000 -0.820 0.000 0.822 307 A HN 0.343 nan 8.150 nan 0.000 0.443 308 N N -1.027 117.683 118.700 0.016 0.000 2.137 308 N HA -0.219 4.522 4.740 0.001 0.000 0.190 308 N C 2.026 177.551 175.510 0.026 0.000 1.017 308 N CA 1.498 54.572 53.050 0.041 0.000 0.859 308 N CB -0.167 38.341 38.487 0.035 0.000 1.002 308 N HN 0.558 nan 8.380 nan 0.000 0.428 309 R N 0.611 121.129 120.500 0.030 0.000 2.070 309 R HA -0.106 4.234 4.340 0.001 0.000 0.232 309 R C 1.838 178.150 176.300 0.020 0.000 1.138 309 R CA 1.445 57.559 56.100 0.024 0.000 0.936 309 R CB -0.436 29.881 30.300 0.030 0.000 0.839 309 R HN 0.049 nan 8.270 nan 0.000 0.429 310 V N 1.284 121.236 119.914 0.063 0.000 2.261 310 V HA -0.228 3.892 4.120 0.001 0.000 0.246 310 V C 2.588 178.625 176.094 -0.096 0.000 1.047 310 V CA 2.008 64.337 62.300 0.047 0.000 1.015 310 V CB -0.905 31.046 31.823 0.214 0.000 0.642 310 V HN 0.589 nan 8.190 nan 0.000 0.446 311 A N -0.771 121.960 122.820 -0.148 0.000 1.877 311 A HA -0.244 4.076 4.320 0.001 0.000 0.216 311 A C 2.512 179.978 177.584 -0.197 0.000 1.186 311 A CA 2.315 54.150 52.037 -0.335 0.000 0.620 311 A CB -0.936 17.871 19.000 -0.322 0.000 0.822 311 A HN 0.456 nan 8.150 nan 0.000 0.443 312 S N -0.543 115.099 115.700 -0.097 0.000 2.374 312 S HA -0.132 4.338 4.470 0.001 0.000 0.227 312 S C 1.235 175.787 174.600 -0.081 0.000 1.037 312 S CA 1.420 59.580 58.200 -0.067 0.000 1.024 312 S CB -0.311 62.871 63.200 -0.030 0.000 0.861 312 S HN 0.722 nan 8.310 nan 0.000 0.456 316 R N 1.570 122.026 120.500 -0.073 0.000 2.235 316 R HA 0.109 4.449 4.340 0.001 0.000 0.213 316 R C 1.144 177.408 176.300 -0.061 0.000 1.059 316 R CA 0.979 57.047 56.100 -0.054 0.000 0.997 316 R CB -0.032 30.241 30.300 -0.045 0.000 0.884 316 R HN 0.378 nan 8.270 nan 0.000 0.462 320 Q N 2.367 122.133 119.800 -0.057 0.000 2.084 320 Q HA 0.047 4.387 4.340 0.001 0.000 0.202 320 Q C 1.021 176.969 176.000 -0.087 0.000 0.978 320 Q CA 1.598 57.368 55.803 -0.055 0.000 0.844 320 Q CB 0.041 28.753 28.738 -0.043 0.000 0.898 320 Q HN 0.255 nan 8.270 nan 0.000 0.426 324 L N 1.467 122.686 121.223 -0.007 0.000 2.453 324 L HA 0.436 4.776 4.340 0.001 0.000 0.272 324 L C 1.753 178.627 176.870 0.007 0.000 1.182 324 L CA 0.952 55.799 54.840 0.013 0.000 0.858 324 L CB 0.446 42.521 42.059 0.027 0.000 1.120 324 L HN 0.481 nan 8.230 nan 0.000 0.474 325 G N 4.134 112.941 108.800 0.011 0.000 2.622 325 G HA2 -0.307 3.653 3.960 0.001 0.000 0.307 325 G HA3 -0.307 3.653 3.960 0.001 0.000 0.307 325 G C 0.056 174.957 174.900 0.001 0.000 1.226 325 G CA 0.460 45.563 45.100 0.006 0.000 0.997 325 G HN 0.721 nan 8.290 nan 0.000 0.551 326 R N 0.000 120.499 120.500 -0.002 0.000 2.786 326 R HA 0.000 4.340 4.340 0.001 0.000 0.208 326 R CA 0.000 56.098 56.100 -0.004 0.000 0.921 326 R CB 0.000 30.298 30.300 -0.003 0.000 0.687 326 R HN 0.000 nan 8.270 nan 0.000 0.535