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 1umz_1_B DATA FIRST_RESID 9 DATA SEQUENCE VAFGRNYVPT WAFDHIKYFN GGNEIQLHLD KYTGTGFQSK GSYLFGHFSM DATA SEQUENCE QMKLVPGDSA GTVTAFYLSS QNSEHDEIDF EFLGNRTGQP YILQTNVFTG DATA SEQUENCE GKGDREQRIY LWFDPTKEFH YYSVLWNMYM IVFLVDDVPI RVFKNCKDLG DATA SEQUENCE VKFPFNQPMK IYSSLWNADD WATRGGLEKT DWSKAPFIAS YRSFHIDGCE DATA SEQUENCE ASVEAKFCAT QGARWWDQKE FQDLDAFQYR RLSWVRQKYT IYNYcTDRSR DATA SEQUENCE YPSMPPEcKR DRDI 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 9 V HA 0.000 nan 4.120 nan 0.000 0.244 9 V C 0.000 176.278 176.094 0.307 0.000 1.182 9 V CA 0.000 62.433 62.300 0.222 0.000 1.235 9 V CB 0.000 31.937 31.823 0.190 0.000 1.184 10 A N 0.018 122.963 122.820 0.209 0.000 2.327 10 A HA 0.740 5.061 4.320 0.000 0.000 0.283 10 A C 0.409 178.026 177.584 0.055 0.000 1.127 10 A CA 0.194 52.336 52.037 0.175 0.000 0.810 10 A CB 0.256 19.318 19.000 0.103 0.000 1.066 10 A HN 1.750 nan 8.150 nan 0.000 0.492 11 F N 2.691 122.412 119.950 -0.382 0.000 2.063 11 F HA -0.188 4.339 4.527 0.001 0.000 0.298 11 F C 2.097 177.731 175.800 -0.277 0.000 1.109 11 F CA 2.808 60.321 58.000 -0.812 0.000 1.212 11 F CB -0.440 38.015 39.000 -0.908 0.000 0.973 11 F HN 0.563 nan 8.300 nan 0.000 0.480 12 G N -0.181 108.622 108.800 0.005 0.000 2.479 12 G HA2 -0.316 3.644 3.960 0.000 0.000 0.220 12 G HA3 -0.316 3.644 3.960 0.000 0.000 0.220 12 G C 1.718 176.548 174.900 -0.117 0.000 1.115 12 G CA 0.789 45.865 45.100 -0.040 0.000 0.757 12 G HN 0.438 nan 8.290 nan 0.000 0.560 13 R N 0.150 120.592 120.500 -0.097 0.000 2.066 13 R HA -0.001 4.339 4.340 0.000 0.000 0.232 13 R C 2.021 178.235 176.300 -0.143 0.000 1.131 13 R CA 1.808 57.862 56.100 -0.078 0.000 0.955 13 R CB -0.252 30.036 30.300 -0.019 0.000 0.851 13 R HN 0.460 nan 8.270 nan 0.000 0.432 14 N N -2.357 116.203 118.700 -0.234 0.000 2.294 14 N HA 0.076 4.816 4.740 0.000 0.000 0.186 14 N C -0.841 174.253 175.510 -0.695 0.000 1.107 14 N CA -0.159 52.641 53.050 -0.416 0.000 0.884 14 N CB 0.739 38.947 38.487 -0.466 0.000 1.030 14 N HN 0.019 nan 8.380 nan 0.000 0.482 15 Y N 0.183 120.185 120.300 -0.496 0.000 2.570 15 Y HA 0.540 5.090 4.550 0.001 0.000 0.345 15 Y C -0.224 175.322 175.900 -0.590 0.000 1.014 15 Y CA -1.334 56.385 58.100 -0.634 0.000 1.063 15 Y CB 1.506 39.234 38.460 -1.220 0.000 1.272 15 Y HN -0.326 nan 8.280 nan 0.000 0.477 16 V N -0.847 119.030 119.914 -0.062 0.000 3.007 16 V HA 0.762 4.882 4.120 0.000 0.000 0.311 16 V C -3.088 173.135 176.094 0.215 0.000 1.120 16 V CA -3.210 59.127 62.300 0.063 0.000 0.980 16 V CB 1.998 33.834 31.823 0.023 0.000 1.033 16 V HN 0.467 nan 8.190 nan 0.000 0.429 17 P HA 0.358 nan 4.420 nan 0.000 0.269 17 P C 0.286 177.643 177.300 0.094 0.000 1.215 17 P CA 0.175 63.257 63.100 -0.030 0.000 0.780 17 P CB 0.820 32.074 31.700 -0.744 0.000 0.898 18 T N -0.253 114.506 114.554 0.343 0.000 3.045 18 T HA 0.102 4.452 4.350 0.000 0.000 0.239 18 T C -0.276 174.845 174.700 0.700 0.000 1.008 18 T CA 0.470 62.849 62.100 0.466 0.000 1.143 18 T CB 0.056 69.177 68.868 0.422 0.000 0.894 18 T HN 0.485 nan 8.240 nan 0.000 0.451 19 W N 0.166 121.748 121.300 0.470 0.000 3.363 19 W HA 0.437 5.097 4.660 0.000 0.000 0.306 19 W C -1.390 175.395 176.519 0.443 0.000 1.253 19 W CA -0.577 57.023 57.345 0.424 0.000 1.195 19 W CB 1.280 30.931 29.460 0.320 0.000 1.366 19 W HN 0.294 nan 8.180 nan 0.000 0.551 20 A N 4.109 126.694 122.820 -0.393 0.000 2.360 20 A HA -0.288 4.032 4.320 0.000 0.000 0.289 20 A C 0.146 177.845 177.584 0.192 0.000 1.437 20 A CA 1.057 52.915 52.037 -0.298 0.000 0.734 20 A CB -2.141 16.662 19.000 -0.328 0.000 1.145 20 A HN 0.635 nan 8.150 nan 0.000 0.374 21 F N 1.205 121.114 119.950 -0.068 0.000 2.202 21 F HA -0.137 4.390 4.527 0.000 0.000 0.301 21 F C 2.182 178.023 175.800 0.068 0.000 1.082 21 F CA 1.781 59.806 58.000 0.043 0.000 1.313 21 F CB -0.448 38.570 39.000 0.029 0.000 1.024 21 F HN 0.741 nan 8.300 nan 0.000 0.495 22 D N -1.710 118.842 120.400 0.253 0.000 2.363 22 D HA -0.158 4.483 4.640 0.000 0.000 0.226 22 D C 1.348 177.750 176.300 0.169 0.000 1.020 22 D CA 0.914 55.018 54.000 0.174 0.000 0.892 22 D CB -1.205 39.665 40.800 0.116 0.000 0.900 22 D HN 0.415 nan 8.370 nan 0.000 0.531 23 H N -0.291 118.796 119.070 0.029 0.000 2.551 23 H HA 0.281 4.838 4.556 0.000 0.000 0.271 23 H C 0.190 175.507 175.328 -0.018 0.000 0.984 23 H CA -0.215 55.841 56.048 0.015 0.000 1.164 23 H CB 1.050 30.891 29.762 0.131 0.000 1.437 23 H HN 0.120 nan 8.280 nan 0.000 0.550 24 I N 2.863 123.450 120.570 0.027 0.000 2.312 24 I HA 0.126 4.297 4.170 0.000 0.000 0.290 24 I C -0.385 175.509 176.117 -0.371 0.000 1.008 24 I CA -0.668 60.506 61.300 -0.209 0.000 1.226 24 I CB 1.027 38.810 38.000 -0.361 0.000 1.371 24 I HN -0.160 nan 8.210 nan 0.000 0.468 25 K N 6.556 126.751 120.400 -0.343 0.000 2.185 25 K HA 0.458 4.778 4.320 0.000 0.000 0.269 25 K C -1.123 175.254 176.600 -0.372 0.000 0.987 25 K CA -0.667 55.448 56.287 -0.286 0.000 0.865 25 K CB 1.482 33.900 32.500 -0.137 0.000 1.090 25 K HN 0.303 nan 8.250 nan 0.000 0.450 26 Y N 1.810 121.916 120.300 -0.324 0.000 2.341 26 Y HA 0.443 4.993 4.550 0.001 0.000 0.337 26 Y C -0.208 175.460 175.900 -0.388 0.000 1.014 26 Y CA -0.679 57.274 58.100 -0.245 0.000 1.111 26 Y CB 1.046 39.359 38.460 -0.245 0.000 1.194 26 Y HN 0.355 nan 8.280 nan 0.000 0.462 27 F N 1.262 121.267 119.950 0.092 0.000 2.563 27 F HA 0.368 4.895 4.527 0.000 0.000 0.316 27 F C 0.136 175.977 175.800 0.067 0.000 1.076 27 F CA -1.608 56.432 58.000 0.068 0.000 0.921 27 F CB 1.490 40.523 39.000 0.055 0.000 1.209 27 F HN 0.520 nan 8.300 nan 0.000 0.462 28 N N 1.556 120.389 118.700 0.221 0.000 2.727 28 N HA -0.193 4.547 4.740 0.000 0.000 0.249 28 N C 0.822 176.399 175.510 0.110 0.000 1.048 28 N CA 1.178 54.312 53.050 0.141 0.000 0.714 28 N CB -1.087 37.478 38.487 0.130 0.000 0.959 28 N HN 1.211 nan 8.380 nan 0.000 0.544 29 G N -1.581 107.269 108.800 0.084 0.000 2.147 29 G HA2 -0.016 3.945 3.960 0.000 0.000 0.244 29 G HA3 -0.016 3.945 3.960 0.000 0.000 0.244 29 G C 0.980 175.931 174.900 0.084 0.000 1.005 29 G CA 0.942 46.076 45.100 0.056 0.000 0.713 29 G HN 1.620 nan 8.290 nan 0.000 0.515 30 G N -1.132 107.755 108.800 0.145 0.000 2.143 30 G HA2 -0.304 3.656 3.960 0.000 0.000 0.249 30 G HA3 -0.304 3.656 3.960 0.000 0.000 0.249 30 G C 0.814 175.853 174.900 0.233 0.000 0.981 30 G CA 0.924 46.147 45.100 0.204 0.000 0.665 30 G HN 0.903 nan 8.290 nan 0.000 0.528 31 N N 0.386 119.226 118.700 0.234 0.000 2.457 31 N HA 0.161 4.901 4.740 0.000 0.000 0.180 31 N C 0.699 176.400 175.510 0.319 0.000 1.050 31 N CA 1.367 54.583 53.050 0.277 0.000 0.906 31 N CB 0.239 38.816 38.487 0.149 0.000 0.968 31 N HN 0.855 nan 8.380 nan 0.000 0.445 32 E N 0.331 120.706 120.200 0.292 0.000 2.308 32 E HA 0.387 4.737 4.350 0.000 0.000 0.275 32 E C -1.235 175.560 176.600 0.325 0.000 0.890 32 E CA -0.732 55.823 56.400 0.258 0.000 0.754 32 E CB 1.496 31.236 29.700 0.066 0.000 1.207 32 E HN 0.133 nan 8.360 nan 0.000 0.426 33 I N -0.066 120.691 120.570 0.311 0.000 2.785 33 I HA 0.529 4.699 4.170 0.000 0.000 0.302 33 I C -1.098 175.168 176.117 0.248 0.000 1.069 33 I CA -0.875 60.496 61.300 0.118 0.000 1.045 33 I CB 2.184 39.951 38.000 -0.389 0.000 1.236 33 I HN 0.463 nan 8.210 nan 0.000 0.429 34 Q N 3.675 123.616 119.800 0.236 0.000 2.337 34 Q HA 0.579 4.919 4.340 0.000 0.000 0.266 34 Q C -1.594 174.588 176.000 0.303 0.000 1.023 34 Q CA -0.964 55.031 55.803 0.319 0.000 0.829 34 Q CB 2.896 31.889 28.738 0.425 0.000 1.306 34 Q HN 0.496 nan 8.270 nan 0.000 0.449 35 L N 2.771 124.227 121.223 0.388 0.000 2.295 35 L HA 0.345 4.685 4.340 0.000 0.000 0.285 35 L C -0.715 176.428 176.870 0.456 0.000 1.035 35 L CA -0.266 54.812 54.840 0.397 0.000 0.806 35 L CB 0.754 43.062 42.059 0.416 0.000 1.214 35 L HN 0.535 nan 8.230 nan 0.000 0.426 36 H N 3.101 122.300 119.070 0.216 0.000 2.457 36 H HA 0.694 5.250 4.556 0.001 0.000 0.335 36 H C -0.849 174.672 175.328 0.322 0.000 1.115 36 H CA -0.593 55.573 56.048 0.196 0.000 1.219 36 H CB 1.788 31.567 29.762 0.027 0.000 1.471 36 H HN 0.388 nan 8.280 nan 0.000 0.491 37 L N 3.394 124.844 121.223 0.378 0.000 2.385 37 L HA 0.474 4.814 4.340 0.000 0.000 0.273 37 L C -1.065 176.082 176.870 0.462 0.000 0.990 37 L CA -0.463 54.606 54.840 0.382 0.000 0.821 37 L CB 1.307 43.559 42.059 0.321 0.000 1.279 37 L HN 0.854 nan 8.230 nan 0.000 0.412 38 D N 1.700 122.332 120.400 0.387 0.000 2.714 38 D HA 0.336 4.976 4.640 0.000 0.000 0.278 38 D C 0.219 176.423 176.300 -0.160 0.000 1.102 38 D CA -0.354 53.841 54.000 0.326 0.000 1.108 38 D CB 0.831 41.786 40.800 0.258 0.000 1.444 38 D HN 0.539 nan 8.370 nan 0.000 0.568 39 K N -1.027 118.957 120.400 -0.694 0.000 2.442 39 K HA -0.116 4.204 4.320 0.000 0.000 0.198 39 K C 0.783 176.786 176.600 -0.995 0.000 1.042 39 K CA 1.064 56.382 56.287 -1.614 0.000 0.958 39 K CB -0.439 31.065 32.500 -1.660 0.000 0.766 39 K HN 0.363 nan 8.250 nan 0.000 0.474 40 Y N 0.970 121.080 120.300 -0.317 0.000 2.347 40 Y HA 0.141 4.691 4.550 0.001 0.000 0.294 40 Y C 1.015 176.837 175.900 -0.131 0.000 1.117 40 Y CA 0.511 58.513 58.100 -0.164 0.000 1.184 40 Y CB 0.611 39.034 38.460 -0.061 0.000 1.047 40 Y HN 0.088 nan 8.280 nan 0.000 0.546 41 T N -1.305 113.210 114.554 -0.065 0.000 2.886 41 T HA 0.565 4.915 4.350 0.000 0.000 0.330 41 T C -0.131 174.297 174.700 -0.454 0.000 1.488 41 T CA -0.306 61.649 62.100 -0.242 0.000 1.054 41 T CB 0.808 69.692 68.868 0.026 0.000 1.348 41 T HN 0.246 nan 8.240 nan 0.000 0.489 42 G N 0.571 108.688 108.800 -1.137 0.000 2.606 42 G HA2 0.720 4.680 3.960 0.000 0.000 0.262 42 G HA3 0.720 4.680 3.960 0.000 0.000 0.262 42 G C -0.325 174.703 174.900 0.214 0.000 1.394 42 G CA 0.009 44.798 45.100 -0.518 0.000 1.044 42 G HN 0.906 nan 8.290 nan 0.000 0.553 43 T N -3.113 111.756 114.554 0.526 0.000 2.739 43 T HA 0.671 5.021 4.350 0.000 0.000 0.303 43 T C -0.500 174.527 174.700 0.544 0.000 1.389 43 T CA 0.536 62.989 62.100 0.589 0.000 1.001 43 T CB 1.353 70.479 68.868 0.430 0.000 1.436 43 T HN 1.840 nan 8.240 nan 0.000 0.500 44 G N 0.549 109.637 108.800 0.480 0.000 2.441 44 G HA2 0.637 4.598 3.960 0.000 0.000 0.294 44 G HA3 0.637 4.598 3.960 0.000 0.000 0.294 44 G C -1.907 173.241 174.900 0.413 0.000 1.393 44 G CA -0.246 45.068 45.100 0.356 0.000 0.796 44 G HN 1.147 nan 8.290 nan 0.000 0.494 45 F N -1.508 118.574 119.950 0.221 0.000 2.715 45 F HA 0.909 5.436 4.527 0.000 0.000 0.318 45 F C -0.677 175.236 175.800 0.188 0.000 1.141 45 F CA -1.146 56.984 58.000 0.217 0.000 0.950 45 F CB 1.815 40.991 39.000 0.293 0.000 1.374 45 F HN 0.808 nan 8.300 nan 0.000 0.477 46 Q N 0.575 120.618 119.800 0.406 0.000 2.435 46 Q HA 0.566 4.906 4.340 0.000 0.000 0.282 46 Q C -1.593 174.535 176.000 0.213 0.000 1.020 46 Q CA -1.029 54.840 55.803 0.109 0.000 0.820 46 Q CB 2.046 30.694 28.738 -0.150 0.000 1.436 46 Q HN 0.963 nan 8.270 nan 0.000 0.395 47 S N 0.610 116.309 115.700 -0.001 0.000 2.576 47 S HA 0.179 4.649 4.470 0.000 0.000 0.276 47 S C 0.478 174.980 174.600 -0.164 0.000 1.339 47 S CA -0.349 57.711 58.200 -0.233 0.000 1.039 47 S CB 1.219 64.305 63.200 -0.189 0.000 0.902 47 S HN 0.732 nan 8.310 nan 0.000 0.516 48 K N 1.769 122.058 120.400 -0.185 0.000 2.057 48 K HA 0.070 4.391 4.320 0.000 0.000 0.206 48 K C 1.252 177.778 176.600 -0.124 0.000 1.050 48 K CA 1.093 57.306 56.287 -0.124 0.000 0.935 48 K CB -0.498 31.928 32.500 -0.123 0.000 0.715 48 K HN 0.764 nan 8.250 nan 0.000 0.439 49 G N -0.108 108.612 108.800 -0.133 0.000 2.488 49 G HA2 0.354 4.315 3.960 0.000 0.000 0.318 49 G HA3 0.354 4.315 3.960 0.000 0.000 0.318 49 G C -0.828 173.876 174.900 -0.327 0.000 1.188 49 G CA -0.558 44.376 45.100 -0.278 0.000 0.944 49 G HN -0.010 nan 8.290 nan 0.000 0.495 50 S N -1.030 114.389 115.700 -0.469 0.000 2.578 50 S HA 0.704 5.174 4.470 0.000 0.000 0.301 50 S C -1.492 172.746 174.600 -0.604 0.000 1.091 50 S CA -0.217 57.782 58.200 -0.335 0.000 1.032 50 S CB 1.162 64.257 63.200 -0.175 0.000 1.064 50 S HN 0.445 nan 8.310 nan 0.000 0.508 51 Y N 0.634 120.944 120.300 0.017 0.000 2.524 51 Y HA 0.621 5.171 4.550 0.000 0.000 0.347 51 Y C -0.818 175.075 175.900 -0.011 0.000 1.005 51 Y CA -0.974 57.163 58.100 0.061 0.000 1.025 51 Y CB 1.282 39.880 38.460 0.230 0.000 1.275 51 Y HN 0.408 nan 8.280 nan 0.000 0.460 52 L N 4.461 125.652 121.223 -0.053 0.000 2.353 52 L HA 0.700 5.040 4.340 0.000 0.000 0.270 52 L C -1.629 174.740 176.870 -0.835 0.000 1.003 52 L CA -0.548 53.920 54.840 -0.619 0.000 0.862 52 L CB -0.453 41.310 42.059 -0.492 0.000 1.221 52 L HN 0.569 nan 8.230 nan 0.000 0.430 53 F N 1.700 120.866 119.950 -1.307 0.000 2.183 53 F HA 0.311 4.838 4.527 0.000 0.000 0.319 53 F C 0.738 176.126 175.800 -0.686 0.000 1.286 53 F CA 0.296 57.644 58.000 -1.087 0.000 0.916 53 F CB -1.502 37.149 39.000 -0.581 0.000 4.130 53 F HN 0.886 nan 8.300 nan 0.000 0.145 54 G N -0.043 108.167 108.800 -0.984 0.000 2.362 54 G HA2 0.382 4.343 3.960 0.000 0.000 0.288 54 G HA3 0.382 4.343 3.960 0.000 0.000 0.288 54 G C -2.192 172.000 174.900 -1.181 0.000 1.305 54 G CA -0.519 43.519 45.100 -1.770 0.000 0.910 54 G HN 1.359 nan 8.290 nan 0.000 0.518 55 H N -0.452 117.832 119.070 -1.309 0.000 2.646 55 H HA 0.664 5.220 4.556 0.000 0.000 0.328 55 H C -1.343 173.604 175.328 -0.634 0.000 0.998 55 H CA -0.686 55.033 56.048 -0.549 0.000 1.225 55 H CB 0.929 30.726 29.762 0.058 0.000 1.457 55 H HN 0.277 nan 8.280 nan 0.000 0.505 56 F N 2.585 122.564 119.950 0.048 0.000 2.518 56 F HA 0.358 4.885 4.527 0.000 0.000 0.323 56 F C 0.048 176.015 175.800 0.278 0.000 1.129 56 F CA -0.655 57.440 58.000 0.158 0.000 0.920 56 F CB 2.262 41.379 39.000 0.195 0.000 1.160 56 F HN 0.285 nan 8.300 nan 0.000 0.440 57 S N 3.502 119.462 115.700 0.433 0.000 2.540 57 S HA 0.826 5.296 4.470 0.000 0.000 0.275 57 S C -1.438 173.262 174.600 0.167 0.000 1.123 57 S CA -0.447 57.940 58.200 0.312 0.000 0.907 57 S CB 1.427 64.701 63.200 0.123 0.000 1.081 57 S HN 0.639 nan 8.310 nan 0.000 0.476 58 M N 3.258 122.791 119.600 -0.112 0.000 2.386 58 M HA 0.472 4.952 4.480 0.000 0.000 0.293 58 M C -1.210 174.930 176.300 -0.266 0.000 1.120 58 M CA -0.116 54.992 55.300 -0.321 0.000 0.909 58 M CB 2.193 34.311 32.600 -0.805 0.000 1.661 58 M HN 0.673 nan 8.290 nan 0.000 0.452 59 Q N 4.035 123.595 119.800 -0.401 0.000 2.279 59 Q HA 0.655 4.996 4.340 0.000 0.000 0.256 59 Q C -1.413 174.482 176.000 -0.174 0.000 0.937 59 Q CA 0.073 55.593 55.803 -0.470 0.000 0.933 59 Q CB 1.164 29.464 28.738 -0.731 0.000 1.189 59 Q HN 0.737 nan 8.270 nan 0.000 0.417 60 M N 2.507 122.083 119.600 -0.041 0.000 2.446 60 M HA 0.440 4.920 4.480 0.000 0.000 0.294 60 M C -1.051 175.062 176.300 -0.311 0.000 1.158 60 M CA -0.676 54.488 55.300 -0.227 0.000 0.899 60 M CB 2.670 34.950 32.600 -0.532 0.000 1.687 60 M HN 0.240 nan 8.290 nan 0.000 0.455 61 K N 2.632 122.632 120.400 -0.667 0.000 2.463 61 K HA 0.574 4.894 4.320 0.000 0.000 0.255 61 K C -1.399 174.835 176.600 -0.610 0.000 0.942 61 K CA -0.607 55.209 56.287 -0.784 0.000 0.814 61 K CB 1.407 33.062 32.500 -1.408 0.000 1.122 61 K HN 0.583 nan 8.250 nan 0.000 0.425 62 L N 2.791 123.681 121.223 -0.555 0.000 2.490 62 L HA 0.349 4.689 4.340 0.000 0.000 0.245 62 L C 0.163 176.881 176.870 -0.255 0.000 1.185 62 L CA -0.672 53.846 54.840 -0.535 0.000 0.813 62 L CB 1.084 42.565 42.059 -0.963 0.000 1.233 62 L HN 0.441 nan 8.230 nan 0.000 0.489 63 V N 3.241 123.127 119.914 -0.047 0.000 2.446 63 V HA 0.110 4.230 4.120 0.000 0.000 0.276 63 V C -1.796 174.367 176.094 0.115 0.000 1.030 63 V CA -0.995 61.353 62.300 0.081 0.000 1.033 63 V CB 0.454 32.392 31.823 0.191 0.000 0.993 63 V HN 0.642 nan 8.190 nan 0.000 0.477 64 P HA 0.394 nan 4.420 nan 0.000 0.276 64 P C 0.659 177.979 177.300 0.035 0.000 1.261 64 P CA 0.874 63.985 63.100 0.020 0.000 0.800 64 P CB 0.952 32.631 31.700 -0.034 0.000 1.066 65 G N 0.888 109.698 108.800 0.016 0.000 2.550 65 G HA2 -0.242 3.718 3.960 0.000 0.000 0.277 65 G HA3 -0.242 3.718 3.960 0.000 0.000 0.277 65 G C -0.433 174.473 174.900 0.010 0.000 1.190 65 G CA 0.369 45.471 45.100 0.004 0.000 0.971 65 G HN 0.706 nan 8.290 nan 0.000 0.559 66 D N 1.336 121.748 120.400 0.019 0.000 2.338 66 D HA 0.475 5.115 4.640 0.000 0.000 0.255 66 D C 1.363 177.728 176.300 0.107 0.000 1.237 66 D CA 0.696 54.710 54.000 0.023 0.000 0.883 66 D CB 0.506 41.322 40.800 0.028 0.000 1.087 66 D HN 0.810 nan 8.370 nan 0.000 0.485 67 S N 2.066 117.732 115.700 -0.057 0.000 2.730 67 S HA 0.410 4.880 4.470 0.000 0.000 0.244 67 S C 0.656 175.015 174.600 -0.402 0.000 1.022 67 S CA -0.521 57.572 58.200 -0.178 0.000 1.014 67 S CB 0.358 63.475 63.200 -0.138 0.000 0.963 67 S HN 0.482 nan 8.310 nan 0.000 0.540 68 A N 1.013 123.627 122.820 -0.343 0.000 2.531 68 A HA 0.543 4.863 4.320 0.000 0.000 0.236 68 A C 1.617 178.917 177.584 -0.472 0.000 1.062 68 A CA 0.429 52.250 52.037 -0.360 0.000 0.760 68 A CB -0.967 17.875 19.000 -0.263 0.000 0.995 68 A HN 1.656 nan 8.150 nan 0.000 0.501 69 G N 1.094 109.644 108.800 -0.418 0.000 2.212 69 G HA2 -0.210 3.750 3.960 0.000 0.000 0.266 69 G HA3 -0.210 3.750 3.960 0.000 0.000 0.266 69 G C 0.616 175.241 174.900 -0.458 0.000 0.978 69 G CA 1.423 46.264 45.100 -0.430 0.000 0.632 69 G HN 2.208 nan 8.290 nan 0.000 0.537 70 T N -1.813 112.451 114.554 -0.482 0.000 2.928 70 T HA 0.701 5.051 4.350 0.000 0.000 0.284 70 T C -0.290 174.285 174.700 -0.207 0.000 1.008 70 T CA -0.316 61.566 62.100 -0.363 0.000 1.057 70 T CB 2.710 71.322 68.868 -0.426 0.000 1.018 70 T HN 0.847 nan 8.240 nan 0.000 0.493 71 V N 2.723 122.595 119.914 -0.070 0.000 2.483 71 V HA 0.456 4.576 4.120 0.000 0.000 0.297 71 V C 0.067 176.284 176.094 0.204 0.000 1.027 71 V CA -0.805 61.523 62.300 0.047 0.000 0.855 71 V CB 1.889 33.712 31.823 -0.001 0.000 0.995 71 V HN 1.145 nan 8.190 nan 0.000 0.424 72 T N 4.588 119.319 114.554 0.295 0.000 2.749 72 T HA 0.722 5.072 4.350 0.000 0.000 0.287 72 T C 0.059 175.045 174.700 0.476 0.000 0.970 72 T CA -0.216 62.093 62.100 0.348 0.000 0.980 72 T CB 1.395 70.393 68.868 0.216 0.000 0.924 72 T HN 0.907 nan 8.240 nan 0.000 0.456 73 A N 3.230 126.339 122.820 0.482 0.000 2.350 73 A HA 0.840 5.161 4.320 0.000 0.000 0.324 73 A C -1.256 176.736 177.584 0.679 0.000 1.118 73 A CA -0.708 51.657 52.037 0.547 0.000 0.783 73 A CB 0.933 20.202 19.000 0.449 0.000 1.236 73 A HN 0.747 nan 8.150 nan 0.000 0.457 74 F N 3.793 124.075 119.950 0.553 0.000 2.612 74 F HA 0.674 5.201 4.527 0.000 0.000 0.332 74 F C -1.406 174.733 175.800 0.566 0.000 1.167 74 F CA -1.324 56.949 58.000 0.455 0.000 0.970 74 F CB 1.070 40.297 39.000 0.379 0.000 1.234 74 F HN 0.697 nan 8.300 nan 0.000 0.453 75 Y N 4.020 124.255 120.300 -0.107 0.000 2.638 75 Y HA 0.802 5.352 4.550 0.000 0.000 0.335 75 Y C -2.407 173.398 175.900 -0.158 0.000 1.155 75 Y CA -1.979 56.017 58.100 -0.174 0.000 1.046 75 Y CB 1.039 39.486 38.460 -0.022 0.000 1.303 75 Y HN 0.407 nan 8.280 nan 0.000 0.460 76 L N 2.244 123.403 121.223 -0.106 0.000 2.334 76 L HA 0.811 5.151 4.340 0.000 0.000 0.276 76 L C -0.144 176.725 176.870 -0.001 0.000 1.014 76 L CA -0.277 54.460 54.840 -0.171 0.000 0.815 76 L CB 2.020 43.819 42.059 -0.434 0.000 1.268 76 L HN 0.804 nan 8.230 nan 0.000 0.428 77 S N 0.184 115.948 115.700 0.106 0.000 2.537 77 S HA 0.713 5.184 4.470 0.000 0.000 0.270 77 S C -0.429 174.238 174.600 0.112 0.000 1.142 77 S CA -0.358 57.903 58.200 0.101 0.000 0.870 77 S CB 1.356 64.663 63.200 0.178 0.000 1.112 77 S HN 0.742 nan 8.310 nan 0.000 0.466 78 S N 2.998 118.725 115.700 0.044 0.000 2.552 78 S HA 0.519 4.989 4.470 0.000 0.000 0.271 78 S C 0.239 174.884 174.600 0.074 0.000 1.168 78 S CA -0.145 58.084 58.200 0.049 0.000 1.026 78 S CB 0.374 63.574 63.200 0.001 0.000 1.120 78 S HN 0.690 nan 8.310 nan 0.000 0.514 79 Q N 0.124 119.947 119.800 0.039 0.000 2.127 79 Q HA 0.352 4.692 4.340 0.000 0.000 0.222 79 Q C -0.433 175.551 176.000 -0.027 0.000 0.794 79 Q CA -0.226 55.580 55.803 0.006 0.000 1.010 79 Q CB 0.406 29.153 28.738 0.015 0.000 1.170 79 Q HN 0.795 nan 8.270 nan 0.000 0.479 80 N N -1.737 116.965 118.700 0.003 0.000 2.502 80 N HA 0.130 4.870 4.740 0.000 0.000 0.280 80 N C 0.670 176.169 175.510 -0.019 0.000 1.223 80 N CA 0.065 53.110 53.050 -0.009 0.000 0.966 80 N CB 0.959 39.450 38.487 0.006 0.000 1.203 80 N HN -0.138 nan 8.380 nan 0.000 0.565 81 S N -0.743 114.944 115.700 -0.021 0.000 2.419 81 S HA -0.110 4.360 4.470 0.000 0.000 0.233 81 S C -0.057 174.563 174.600 0.033 0.000 1.016 81 S CA 0.950 59.135 58.200 -0.025 0.000 0.974 81 S CB -0.620 62.569 63.200 -0.018 0.000 0.786 81 S HN 0.789 nan 8.310 nan 0.000 0.492 82 E N 1.932 122.172 120.200 0.067 0.000 3.896 82 E HA 0.141 4.492 4.350 0.000 0.000 0.217 82 E C -0.405 176.265 176.600 0.117 0.000 1.150 82 E CA -0.578 55.883 56.400 0.102 0.000 1.338 82 E CB 0.128 29.868 29.700 0.066 0.000 1.242 82 E HN 0.634 nan 8.360 nan 0.000 0.435 83 H N 0.028 119.072 119.070 -0.043 0.000 2.679 83 H HA 0.266 4.822 4.556 0.000 0.000 0.369 83 H C -0.668 174.626 175.328 -0.057 0.000 1.178 83 H CA 0.033 56.038 56.048 -0.072 0.000 1.419 83 H CB 0.770 30.456 29.762 -0.127 0.000 1.458 83 H HN -0.013 nan 8.280 nan 0.000 0.605 84 D N 0.793 121.008 120.400 -0.310 0.000 2.198 84 D HA 0.368 5.008 4.640 0.000 0.000 0.247 84 D C -0.204 175.820 176.300 -0.461 0.000 1.010 84 D CA -0.377 53.403 54.000 -0.367 0.000 0.880 84 D CB 2.090 42.739 40.800 -0.252 0.000 1.209 84 D HN 0.701 nan 8.370 nan 0.000 0.451 85 E N 1.113 121.064 120.200 -0.414 0.000 2.363 85 E HA 0.431 4.781 4.350 0.000 0.000 0.281 85 E C -1.646 174.824 176.600 -0.217 0.000 0.953 85 E CA -0.550 55.663 56.400 -0.311 0.000 0.778 85 E CB 1.500 30.947 29.700 -0.422 0.000 1.220 85 E HN 0.314 nan 8.360 nan 0.000 0.431 86 I N 3.469 123.910 120.570 -0.215 0.000 2.439 86 I HA 0.366 4.537 4.170 0.000 0.000 0.285 86 I C -1.129 174.972 176.117 -0.026 0.000 1.021 86 I CA -0.771 60.414 61.300 -0.191 0.000 1.091 86 I CB 1.653 39.377 38.000 -0.460 0.000 1.242 86 I HN 0.351 nan 8.210 nan 0.000 0.439 87 D N 6.416 126.880 120.400 0.106 0.000 2.505 87 D HA 0.428 5.068 4.640 0.000 0.000 0.249 87 D C -0.979 175.393 176.300 0.121 0.000 1.082 87 D CA -0.201 53.876 54.000 0.128 0.000 0.839 87 D CB 2.474 43.303 40.800 0.048 0.000 1.317 87 D HN 0.123 nan 8.370 nan 0.000 0.497 88 F N 1.107 121.167 119.950 0.184 0.000 2.427 88 F HA 0.284 4.811 4.527 0.000 0.000 0.346 88 F C 0.715 176.545 175.800 0.049 0.000 1.120 88 F CA -0.466 57.586 58.000 0.086 0.000 1.033 88 F CB 1.495 40.610 39.000 0.193 0.000 1.126 88 F HN 0.022 nan 8.300 nan 0.000 0.462 89 E N 3.842 124.084 120.200 0.071 0.000 2.255 89 E HA 0.299 4.649 4.350 0.000 0.000 0.256 89 E C -1.470 175.147 176.600 0.028 0.000 0.887 89 E CA -0.629 55.858 56.400 0.145 0.000 0.782 89 E CB 1.516 31.346 29.700 0.216 0.000 1.214 89 E HN 0.336 nan 8.360 nan 0.000 0.417 90 F N 3.359 123.422 119.950 0.189 0.000 2.390 90 F HA 0.272 4.800 4.527 0.000 0.000 0.361 90 F C 0.091 176.052 175.800 0.268 0.000 1.124 90 F CA -0.666 57.460 58.000 0.210 0.000 1.149 90 F CB 0.516 39.545 39.000 0.048 0.000 1.160 90 F HN 0.213 nan 8.300 nan 0.000 0.501 91 L N 4.298 125.710 121.223 0.314 0.000 2.260 91 L HA 0.504 4.844 4.340 0.000 0.000 0.289 91 L C 0.872 177.576 176.870 -0.275 0.000 1.057 91 L CA -0.611 54.236 54.840 0.012 0.000 0.811 91 L CB 0.506 42.544 42.059 -0.035 0.000 1.184 91 L HN 0.712 nan 8.230 nan 0.000 0.429 92 G N 2.339 110.837 108.800 -0.504 0.000 2.588 92 G HA2 0.255 4.215 3.960 0.000 0.000 0.278 92 G HA3 0.255 4.215 3.960 0.000 0.000 0.278 92 G C -0.588 173.941 174.900 -0.619 0.000 1.307 92 G CA -0.277 44.234 45.100 -0.983 0.000 1.016 92 G HN 0.585 nan 8.290 nan 0.000 0.503 93 N N -1.668 116.710 118.700 -0.536 0.000 2.825 93 N HA 0.246 4.987 4.740 0.000 0.000 0.253 93 N C -0.404 174.973 175.510 -0.222 0.000 1.426 93 N CA -0.747 52.115 53.050 -0.314 0.000 0.851 93 N CB 1.690 40.023 38.487 -0.257 0.000 1.470 93 N HN 0.364 nan 8.380 nan 0.000 0.517 94 R N 0.241 120.646 120.500 -0.158 0.000 2.811 94 R HA 0.118 4.458 4.340 0.000 0.000 0.265 94 R C -0.104 176.143 176.300 -0.089 0.000 1.026 94 R CA 0.210 56.245 56.100 -0.109 0.000 1.142 94 R CB -0.361 29.888 30.300 -0.086 0.000 1.027 94 R HN 0.519 nan 8.270 nan 0.000 0.465 95 T N 0.900 115.417 114.554 -0.061 0.000 2.934 95 T HA 0.131 4.481 4.350 0.000 0.000 0.306 95 T C 1.364 176.037 174.700 -0.044 0.000 1.042 95 T CA 0.993 63.067 62.100 -0.044 0.000 1.145 95 T CB 0.459 69.308 68.868 -0.031 0.000 0.982 95 T HN 0.794 nan 8.240 nan 0.000 0.544 96 G N 2.094 110.871 108.800 -0.037 0.000 2.189 96 G HA2 -0.219 3.741 3.960 0.000 0.000 0.267 96 G HA3 -0.219 3.741 3.960 0.000 0.000 0.267 96 G C 0.083 174.950 174.900 -0.055 0.000 0.975 96 G CA -0.034 45.044 45.100 -0.037 0.000 0.644 96 G HN 0.660 nan 8.290 nan 0.000 0.537 97 Q N 0.432 120.188 119.800 -0.073 0.000 2.266 97 Q HA 0.494 4.835 4.340 0.000 0.000 0.261 97 Q C -2.418 173.506 176.000 -0.127 0.000 0.985 97 Q CA -1.815 53.929 55.803 -0.098 0.000 0.873 97 Q CB 2.220 30.904 28.738 -0.090 0.000 1.306 97 Q HN 0.283 nan 8.270 nan 0.000 0.447 98 P HA 0.106 nan 4.420 nan 0.000 0.276 98 P C -0.743 176.498 177.300 -0.098 0.000 1.230 98 P CA -0.171 62.795 63.100 -0.223 0.000 0.776 98 P CB 0.354 31.675 31.700 -0.630 0.000 0.888 99 Y N 1.694 121.947 120.300 -0.078 0.000 2.578 99 Y HA 0.082 4.633 4.550 0.001 0.000 0.339 99 Y C 1.198 177.178 175.900 0.133 0.000 1.231 99 Y CA 0.786 58.898 58.100 0.020 0.000 1.461 99 Y CB 0.269 38.745 38.460 0.028 0.000 1.323 99 Y HN 0.227 nan 8.280 nan 0.000 0.590 100 I N 4.213 124.981 120.570 0.329 0.000 2.460 100 I HA 0.171 4.341 4.170 0.000 0.000 0.298 100 I C -1.097 175.165 176.117 0.241 0.000 0.989 100 I CA -0.988 60.495 61.300 0.304 0.000 1.173 100 I CB 1.534 39.653 38.000 0.198 0.000 1.338 100 I HN 0.306 nan 8.210 nan 0.000 0.456 101 L N 6.820 128.117 121.223 0.123 0.000 2.264 101 L HA 0.366 4.706 4.340 0.000 0.000 0.287 101 L C -0.331 176.508 176.870 -0.052 0.000 1.039 101 L CA 0.101 54.888 54.840 -0.089 0.000 0.829 101 L CB 1.001 42.976 42.059 -0.140 0.000 1.211 101 L HN 0.584 nan 8.230 nan 0.000 0.427 102 Q N 3.114 122.877 119.800 -0.061 0.000 2.257 102 Q HA 0.574 4.914 4.340 0.000 0.000 0.255 102 Q C -0.763 175.160 176.000 -0.128 0.000 0.920 102 Q CA -0.475 55.307 55.803 -0.035 0.000 0.927 102 Q CB 1.091 29.867 28.738 0.063 0.000 1.229 102 Q HN 0.785 nan 8.270 nan 0.000 0.433 103 T N 1.007 115.428 114.554 -0.222 0.000 2.932 103 T HA 0.627 4.977 4.350 0.000 0.000 0.289 103 T C -0.619 173.881 174.700 -0.334 0.000 1.039 103 T CA -0.829 61.029 62.100 -0.402 0.000 1.024 103 T CB 1.616 69.936 68.868 -0.912 0.000 1.090 103 T HN 0.760 nan 8.240 nan 0.000 0.496 104 N N -0.379 118.143 118.700 -0.297 0.000 2.710 104 N HA 0.567 5.307 4.740 0.000 0.000 0.257 104 N C -2.202 173.173 175.510 -0.225 0.000 1.327 104 N CA -0.823 52.048 53.050 -0.297 0.000 0.861 104 N CB 2.279 40.641 38.487 -0.208 0.000 1.532 104 N HN 0.530 nan 8.380 nan 0.000 0.499 105 V N 2.347 122.007 119.914 -0.423 0.000 2.569 105 V HA 0.521 4.641 4.120 0.000 0.000 0.301 105 V C -1.320 174.448 176.094 -0.544 0.000 1.044 105 V CA -0.549 61.486 62.300 -0.441 0.000 0.874 105 V CB 1.161 32.503 31.823 -0.801 0.000 1.002 105 V HN 0.484 nan 8.190 nan 0.000 0.424 106 F N 2.445 122.133 119.950 -0.436 0.000 2.443 106 F HA 0.732 5.259 4.527 0.000 0.000 0.335 106 F C 0.630 176.201 175.800 -0.383 0.000 1.104 106 F CA -0.567 57.195 58.000 -0.397 0.000 1.013 106 F CB 2.281 40.977 39.000 -0.506 0.000 1.136 106 F HN 0.501 nan 8.300 nan 0.000 0.470 107 T N -1.077 113.416 114.554 -0.101 0.000 2.881 107 T HA 0.543 4.893 4.350 0.000 0.000 0.291 107 T C 0.337 175.050 174.700 0.022 0.000 0.990 107 T CA -0.597 61.481 62.100 -0.036 0.000 0.976 107 T CB 1.232 70.134 68.868 0.058 0.000 0.970 107 T HN 1.194 nan 8.240 nan 0.000 0.438 108 G N 1.473 110.289 108.800 0.025 0.000 2.249 108 G HA2 0.156 4.116 3.960 0.000 0.000 0.273 108 G HA3 0.156 4.116 3.960 0.000 0.000 0.273 108 G C 1.198 176.146 174.900 0.082 0.000 1.036 108 G CA 0.639 45.775 45.100 0.061 0.000 0.824 108 G HN 2.471 nan 8.290 nan 0.000 0.504 109 G N -1.369 107.494 108.800 0.105 0.000 2.199 109 G HA2 -0.148 3.813 3.960 0.000 0.000 0.254 109 G HA3 -0.148 3.813 3.960 0.000 0.000 0.254 109 G C 0.382 175.426 174.900 0.240 0.000 0.982 109 G CA 1.095 46.335 45.100 0.233 0.000 0.632 109 G HN 1.583 nan 8.290 nan 0.000 0.529 110 K N 1.288 121.764 120.400 0.126 0.000 2.265 110 K HA 0.695 5.015 4.320 0.000 0.000 0.267 110 K C 1.067 177.558 176.600 -0.181 0.000 0.994 110 K CA 0.312 56.617 56.287 0.029 0.000 0.860 110 K CB 0.846 33.355 32.500 0.016 0.000 1.099 110 K HN 0.299 nan 8.250 nan 0.000 0.448 111 G N 1.522 110.033 108.800 -0.481 0.000 3.374 111 G HA2 0.156 4.117 3.960 0.000 0.000 0.200 111 G HA3 0.156 4.117 3.960 0.000 0.000 0.200 111 G C -0.786 173.732 174.900 -0.637 0.000 1.801 111 G CA -0.225 44.179 45.100 -1.160 0.000 0.842 111 G HN 0.761 nan 8.290 nan 0.000 0.688 112 D N -0.226 119.818 120.400 -0.592 0.000 2.772 112 D HA -0.119 4.522 4.640 0.000 0.000 0.233 112 D C 0.328 176.446 176.300 -0.303 0.000 1.143 112 D CA 0.627 54.459 54.000 -0.280 0.000 0.700 112 D CB -0.502 40.253 40.800 -0.076 0.000 1.076 112 D HN 0.405 nan 8.370 nan 0.000 0.430 113 R N 0.377 120.483 120.500 -0.656 0.000 2.776 113 R HA 0.155 4.495 4.340 0.000 0.000 0.391 113 R C -0.236 175.574 176.300 -0.818 0.000 1.116 113 R CA -0.512 54.816 56.100 -1.287 0.000 1.056 113 R CB 0.642 30.148 30.300 -1.323 0.000 1.369 113 R HN 0.041 nan 8.270 nan 0.000 0.590 114 E N 1.945 121.958 120.200 -0.311 0.000 2.415 114 E HA 0.010 4.361 4.350 0.000 0.000 0.263 114 E C -0.282 176.424 176.600 0.177 0.000 0.995 114 E CA 0.694 57.055 56.400 -0.065 0.000 0.915 114 E CB 0.630 30.325 29.700 -0.008 0.000 0.951 114 E HN 0.113 nan 8.360 nan 0.000 0.449 115 Q N 2.418 122.261 119.800 0.072 0.000 2.394 115 Q HA 0.561 4.901 4.340 0.000 0.000 0.273 115 Q C -0.618 175.435 176.000 0.089 0.000 1.089 115 Q CA -0.862 55.015 55.803 0.123 0.000 0.812 115 Q CB 2.500 31.252 28.738 0.024 0.000 1.353 115 Q HN 0.311 nan 8.270 nan 0.000 0.438 116 R N 1.904 122.484 120.500 0.133 0.000 2.532 116 R HA 0.590 4.930 4.340 0.000 0.000 0.297 116 R C -0.660 175.669 176.300 0.048 0.000 0.984 116 R CA -0.474 55.677 56.100 0.085 0.000 0.884 116 R CB 1.556 31.921 30.300 0.109 0.000 1.182 116 R HN 0.641 nan 8.270 nan 0.000 0.442 117 I N -1.547 119.059 120.570 0.061 0.000 2.846 117 I HA 0.545 4.715 4.170 0.000 0.000 0.307 117 I C -0.965 175.249 176.117 0.161 0.000 1.053 117 I CA -1.171 60.192 61.300 0.106 0.000 1.050 117 I CB 1.449 39.576 38.000 0.211 0.000 1.239 117 I HN 0.291 nan 8.210 nan 0.000 0.439 118 Y N 3.189 123.619 120.300 0.216 0.000 2.326 118 Y HA 0.612 5.162 4.550 0.000 0.000 0.324 118 Y C 0.203 176.187 175.900 0.140 0.000 1.291 118 Y CA -1.128 57.080 58.100 0.179 0.000 1.348 118 Y CB 0.877 39.469 38.460 0.220 0.000 1.294 118 Y HN 0.420 nan 8.280 nan 0.000 0.525 119 L N 0.412 121.658 121.223 0.037 0.000 2.358 119 L HA 0.238 4.578 4.340 0.000 0.000 0.268 119 L C -0.109 176.521 176.870 -0.400 0.000 1.032 119 L CA -0.766 53.714 54.840 -0.600 0.000 0.805 119 L CB 1.151 42.450 42.059 -1.267 0.000 1.253 119 L HN 0.859 nan 8.230 nan 0.000 0.452 120 W N 1.204 122.210 121.300 -0.490 0.000 3.364 120 W HA 0.454 5.114 4.660 0.000 0.000 0.397 120 W C -0.532 176.021 176.519 0.057 0.000 1.107 120 W CA -0.897 56.370 57.345 -0.129 0.000 1.892 120 W CB -0.645 28.682 29.460 -0.222 0.000 1.027 120 W HN 0.198 nan 8.180 nan 0.000 0.761 121 F N -2.089 117.766 119.950 -0.158 0.000 2.807 121 F HA 0.352 4.879 4.527 0.001 0.000 0.316 121 F C -1.001 174.712 175.800 -0.144 0.000 1.162 121 F CA -2.035 55.883 58.000 -0.137 0.000 0.910 121 F CB 0.691 39.536 39.000 -0.258 0.000 1.314 121 F HN -0.273 nan 8.300 nan 0.000 0.454 122 D N 2.984 123.477 120.400 0.154 0.000 2.365 122 D HA 0.324 4.964 4.640 0.000 0.000 0.237 122 D C -1.715 174.678 176.300 0.156 0.000 1.190 122 D CA -2.383 51.657 54.000 0.067 0.000 0.867 122 D CB 1.481 42.319 40.800 0.064 0.000 1.050 122 D HN 0.349 nan 8.370 nan 0.000 0.491 123 P HA -0.052 nan 4.420 nan 0.000 0.237 123 P C 1.003 178.225 177.300 -0.130 0.000 1.178 123 P CA 0.624 63.756 63.100 0.054 0.000 0.766 123 P CB 0.031 31.625 31.700 -0.178 0.000 0.876 124 T N -3.606 110.878 114.554 -0.116 0.000 3.081 124 T HA 0.054 4.404 4.350 0.000 0.000 0.255 124 T C 1.715 176.334 174.700 -0.136 0.000 1.113 124 T CA 0.333 62.343 62.100 -0.149 0.000 1.082 124 T CB -0.307 68.528 68.868 -0.053 0.000 0.939 124 T HN 0.142 nan 8.240 nan 0.000 0.506 125 K N 0.325 120.685 120.400 -0.068 0.000 2.323 125 K HA 0.173 4.493 4.320 0.000 0.000 0.197 125 K C 0.343 176.883 176.600 -0.100 0.000 1.043 125 K CA 0.344 56.595 56.287 -0.060 0.000 0.997 125 K CB 0.435 32.938 32.500 0.005 0.000 0.807 125 K HN 0.307 nan 8.250 nan 0.000 0.497 126 E N -0.711 119.421 120.200 -0.114 0.000 2.430 126 E HA 0.275 4.625 4.350 0.000 0.000 0.279 126 E C -1.660 174.765 176.600 -0.292 0.000 1.003 126 E CA -0.816 55.472 56.400 -0.186 0.000 0.801 126 E CB 0.803 30.405 29.700 -0.164 0.000 1.313 126 E HN 0.010 nan 8.360 nan 0.000 0.459 127 F N 2.478 122.247 119.950 -0.301 0.000 2.495 127 F HA 0.299 4.827 4.527 0.001 0.000 0.365 127 F C 0.849 176.273 175.800 -0.626 0.000 1.090 127 F CA 0.501 58.281 58.000 -0.367 0.000 1.235 127 F CB 0.589 39.356 39.000 -0.388 0.000 1.119 127 F HN 0.226 nan 8.300 nan 0.000 0.562 128 H N 1.801 120.713 119.070 -0.264 0.000 2.834 128 H HA 0.270 4.826 4.556 0.000 0.000 0.369 128 H C -1.183 173.782 175.328 -0.606 0.000 1.174 128 H CA -0.865 54.899 56.048 -0.473 0.000 1.165 128 H CB 1.706 31.054 29.762 -0.689 0.000 1.820 128 H HN 0.432 nan 8.280 nan 0.000 0.558 129 Y N 0.801 120.878 120.300 -0.372 0.000 2.316 129 Y HA 0.140 4.690 4.550 0.001 0.000 0.331 129 Y C -0.473 175.111 175.900 -0.528 0.000 1.083 129 Y CA 0.044 57.960 58.100 -0.307 0.000 1.206 129 Y CB 0.495 38.874 38.460 -0.136 0.000 1.195 129 Y HN 0.360 nan 8.280 nan 0.000 0.497 130 Y N 1.303 121.676 120.300 0.122 0.000 2.361 130 Y HA 0.538 5.088 4.550 0.000 0.000 0.337 130 Y C -0.234 175.771 175.900 0.175 0.000 0.965 130 Y CA -0.921 57.186 58.100 0.011 0.000 1.091 130 Y CB 1.991 40.270 38.460 -0.302 0.000 1.182 130 Y HN 0.520 nan 8.280 nan 0.000 0.450 131 S N 1.287 117.303 115.700 0.525 0.000 2.556 131 S HA 0.878 5.348 4.470 0.000 0.000 0.271 131 S C -1.796 173.231 174.600 0.711 0.000 1.135 131 S CA -0.791 57.773 58.200 0.607 0.000 0.858 131 S CB 1.662 65.132 63.200 0.451 0.000 1.114 131 S HN 0.317 nan 8.310 nan 0.000 0.468 132 V N 2.470 122.743 119.914 0.599 0.000 2.487 132 V HA 0.603 4.723 4.120 0.000 0.000 0.298 132 V C -0.956 175.429 176.094 0.485 0.000 1.028 132 V CA -0.657 61.887 62.300 0.407 0.000 0.860 132 V CB 1.386 33.350 31.823 0.236 0.000 0.991 132 V HN 0.900 nan 8.190 nan 0.000 0.427 133 L N 5.459 126.920 121.223 0.396 0.000 2.287 133 L HA 0.683 5.023 4.340 0.000 0.000 0.287 133 L C -1.437 175.652 176.870 0.366 0.000 1.022 133 L CA -0.070 54.976 54.840 0.342 0.000 0.814 133 L CB 1.254 43.496 42.059 0.306 0.000 1.217 133 L HN 0.785 nan 8.230 nan 0.000 0.420 134 W N 7.411 128.759 121.300 0.080 0.000 2.587 134 W HA 0.495 5.155 4.660 0.001 0.000 0.324 134 W C -1.090 175.544 176.519 0.192 0.000 1.008 134 W CA -1.009 56.454 57.345 0.196 0.000 1.265 134 W CB 0.999 30.586 29.460 0.212 0.000 1.328 134 W HN 0.723 nan 8.180 nan 0.000 0.432 135 N N 3.247 122.163 118.700 0.359 0.000 3.167 135 N HA 0.385 5.125 4.740 0.000 0.000 0.323 135 N C 0.373 175.924 175.510 0.069 0.000 1.478 135 N CA -0.710 52.324 53.050 -0.026 0.000 0.753 135 N CB 0.359 38.913 38.487 0.110 0.000 1.721 135 N HN 0.244 nan 8.380 nan 0.000 0.618 136 M N -1.019 118.390 119.600 -0.319 0.000 2.460 136 M HA 0.202 4.682 4.480 0.000 0.000 0.263 136 M C 0.283 176.450 176.300 -0.223 0.000 1.071 136 M CA 1.486 56.690 55.300 -0.159 0.000 1.096 136 M CB -0.470 31.940 32.600 -0.316 0.000 1.408 136 M HN 0.593 nan 8.290 nan 0.000 0.463 137 Y N -0.331 119.926 120.300 -0.071 0.000 2.347 137 Y HA 0.252 4.802 4.550 0.000 0.000 0.294 137 Y C 0.832 176.656 175.900 -0.126 0.000 1.117 137 Y CA 0.858 58.884 58.100 -0.125 0.000 1.184 137 Y CB 0.164 38.620 38.460 -0.007 0.000 1.047 137 Y HN 0.287 nan 8.280 nan 0.000 0.546 138 M N -1.740 118.066 119.600 0.342 0.000 2.790 138 M HA 0.453 4.934 4.480 0.000 0.000 0.272 138 M C -2.188 174.563 176.300 0.751 0.000 1.168 138 M CA -0.746 54.856 55.300 0.504 0.000 0.829 138 M CB 2.085 34.902 32.600 0.362 0.000 1.675 138 M HN -0.214 nan 8.290 nan 0.000 0.505 139 I N 2.187 123.174 120.570 0.696 0.000 2.389 139 I HA 0.614 4.784 4.170 0.000 0.000 0.288 139 I C -1.026 175.321 176.117 0.383 0.000 0.999 139 I CA -1.054 60.525 61.300 0.466 0.000 1.129 139 I CB 2.151 40.322 38.000 0.284 0.000 1.288 139 I HN 0.471 nan 8.210 nan 0.000 0.444 140 V N 6.428 126.522 119.914 0.300 0.000 2.459 140 V HA 0.427 4.548 4.120 0.000 0.000 0.295 140 V C -0.584 175.679 176.094 0.283 0.000 1.029 140 V CA -0.651 61.854 62.300 0.341 0.000 0.874 140 V CB 1.504 33.521 31.823 0.323 0.000 0.985 140 V HN 0.336 nan 8.190 nan 0.000 0.438 141 F N 5.117 125.227 119.950 0.267 0.000 2.415 141 F HA 0.731 5.258 4.527 0.001 0.000 0.348 141 F C -0.127 175.934 175.800 0.435 0.000 1.119 141 F CA -0.602 57.583 58.000 0.308 0.000 1.069 141 F CB 1.287 40.302 39.000 0.024 0.000 1.124 141 F HN 0.207 nan 8.300 nan 0.000 0.472 142 L N 3.620 125.291 121.223 0.747 0.000 2.381 142 L HA 0.724 5.065 4.340 0.000 0.000 0.268 142 L C -0.853 176.403 176.870 0.644 0.000 0.997 142 L CA -0.812 54.389 54.840 0.602 0.000 0.818 142 L CB 2.167 44.504 42.059 0.463 0.000 1.310 142 L HN 0.224 nan 8.230 nan 0.000 0.416 143 V N 2.336 122.590 119.914 0.566 0.000 2.378 143 V HA 0.376 4.496 4.120 0.000 0.000 0.288 143 V C -0.105 176.211 176.094 0.371 0.000 1.016 143 V CA -0.484 62.079 62.300 0.439 0.000 0.840 143 V CB 0.965 33.115 31.823 0.546 0.000 0.994 143 V HN 0.899 nan 8.190 nan 0.000 0.431 144 D N 3.947 124.461 120.400 0.190 0.000 3.740 144 D HA -0.268 4.373 4.640 0.000 0.000 0.147 144 D C 0.923 177.349 176.300 0.210 0.000 0.885 144 D CA 2.092 56.214 54.000 0.202 0.000 1.051 144 D CB -0.378 40.553 40.800 0.220 0.000 0.480 144 D HN 0.890 nan 8.370 nan 0.000 0.469 145 D N 0.795 121.315 120.400 0.200 0.000 2.349 145 D HA 0.124 4.765 4.640 0.000 0.000 0.214 145 D C 0.425 176.847 176.300 0.202 0.000 1.063 145 D CA 0.010 54.116 54.000 0.176 0.000 0.847 145 D CB -0.087 40.789 40.800 0.126 0.000 0.933 145 D HN 0.167 nan 8.370 nan 0.000 0.513 146 V N 2.254 122.323 119.914 0.258 0.000 2.406 146 V HA 0.292 4.413 4.120 0.000 0.000 0.272 146 V C -2.293 173.970 176.094 0.283 0.000 1.043 146 V CA -1.604 60.822 62.300 0.210 0.000 0.915 146 V CB 1.324 33.237 31.823 0.150 0.000 0.988 146 V HN -0.020 nan 8.190 nan 0.000 0.466 147 P HA 0.284 nan 4.420 nan 0.000 0.282 147 P C 0.614 178.073 177.300 0.265 0.000 1.262 147 P CA -0.156 63.100 63.100 0.259 0.000 0.773 147 P CB 0.657 32.456 31.700 0.166 0.000 0.879 148 I N 0.696 121.472 120.570 0.344 0.000 3.941 148 I HA 0.407 4.577 4.170 0.000 0.000 0.321 148 I C 0.615 176.853 176.117 0.201 0.000 1.284 148 I CA 0.154 61.633 61.300 0.298 0.000 1.226 148 I CB 0.277 38.502 38.000 0.375 0.000 1.045 148 I HN 0.167 nan 8.210 nan 0.000 0.420 149 R N 0.612 121.256 120.500 0.239 0.000 2.644 149 R HA 0.605 4.946 4.340 0.000 0.000 0.257 149 R C -2.374 174.144 176.300 0.364 0.000 1.082 149 R CA -0.571 55.647 56.100 0.196 0.000 0.927 149 R CB 2.637 32.879 30.300 -0.098 0.000 1.258 149 R HN -0.035 nan 8.270 nan 0.000 0.459 150 V N 5.028 125.144 119.914 0.335 0.000 2.638 150 V HA 0.653 4.773 4.120 0.000 0.000 0.306 150 V C -1.719 174.642 176.094 0.444 0.000 1.052 150 V CA -0.596 61.938 62.300 0.391 0.000 0.885 150 V CB 1.757 33.753 31.823 0.289 0.000 0.999 150 V HN 0.670 nan 8.190 nan 0.000 0.424 151 F N 6.848 127.015 119.950 0.363 0.000 2.434 151 F HA 0.602 5.129 4.527 0.000 0.000 0.355 151 F C 0.120 176.173 175.800 0.423 0.000 1.115 151 F CA -0.584 57.627 58.000 0.351 0.000 1.010 151 F CB 1.072 40.280 39.000 0.347 0.000 1.234 151 F HN 0.435 nan 8.300 nan 0.000 0.439 152 K N 3.653 124.002 120.400 -0.086 0.000 2.118 152 K HA 0.151 4.471 4.320 0.000 0.000 0.264 152 K C -0.188 176.212 176.600 -0.334 0.000 1.000 152 K CA -0.748 55.485 56.287 -0.089 0.000 0.929 152 K CB 0.869 33.336 32.500 -0.056 0.000 1.021 152 K HN 0.671 nan 8.250 nan 0.000 0.463 153 N N 1.629 119.977 118.700 -0.586 0.000 2.399 153 N HA 0.030 4.770 4.740 0.000 0.000 0.259 153 N C -0.797 174.482 175.510 -0.384 0.000 1.160 153 N CA -0.498 52.041 53.050 -0.851 0.000 0.946 153 N CB 0.270 37.944 38.487 -1.355 0.000 1.156 153 N HN 0.408 nan 8.380 nan 0.000 0.489 154 C N 4.556 123.715 119.300 -0.237 0.000 2.422 154 C HA 0.134 4.595 4.460 0.000 0.000 0.301 154 C C 1.781 176.716 174.990 -0.091 0.000 1.444 154 C CA -0.774 58.153 59.018 -0.153 0.000 1.771 154 C CB -1.428 26.226 27.740 -0.143 0.000 2.834 154 C HN 0.811 nan 8.230 nan 0.000 0.545 155 K N 1.675 122.008 120.400 -0.112 0.000 2.113 155 K HA -0.210 4.110 4.320 0.000 0.000 0.208 155 K C 1.352 177.914 176.600 -0.063 0.000 1.047 155 K CA 2.324 58.563 56.287 -0.080 0.000 0.928 155 K CB -0.291 32.124 32.500 -0.140 0.000 0.716 155 K HN 0.574 nan 8.250 nan 0.000 0.446 156 D N 1.647 122.001 120.400 -0.076 0.000 2.264 156 D HA -0.160 4.481 4.640 0.000 0.000 0.208 156 D C 1.658 177.936 176.300 -0.037 0.000 0.966 156 D CA 0.788 54.755 54.000 -0.055 0.000 0.864 156 D CB -0.161 40.603 40.800 -0.059 0.000 0.933 156 D HN 0.384 nan 8.370 nan 0.000 0.499 157 L N -0.473 120.728 121.223 -0.037 0.000 2.628 157 L HA 0.329 4.669 4.340 0.000 0.000 0.229 157 L C 1.518 178.386 176.870 -0.004 0.000 1.137 157 L CA 0.278 55.104 54.840 -0.023 0.000 0.909 157 L CB 0.039 42.080 42.059 -0.031 0.000 1.137 157 L HN 0.211 nan 8.230 nan 0.000 0.470 158 G N 0.396 109.197 108.800 0.002 0.000 2.143 158 G HA2 -0.242 3.718 3.960 0.000 0.000 0.249 158 G HA3 -0.242 3.718 3.960 0.000 0.000 0.249 158 G C 0.163 175.093 174.900 0.050 0.000 0.981 158 G CA 0.076 45.190 45.100 0.024 0.000 0.665 158 G HN 0.133 nan 8.290 nan 0.000 0.528 159 V N 0.831 120.775 119.914 0.051 0.000 2.509 159 V HA 0.443 4.564 4.120 0.000 0.000 0.284 159 V C 0.939 177.127 176.094 0.157 0.000 1.047 159 V CA -0.730 61.632 62.300 0.103 0.000 0.952 159 V CB 1.533 33.408 31.823 0.086 0.000 0.988 159 V HN 0.337 nan 8.190 nan 0.000 0.469 160 K N 2.939 123.470 120.400 0.220 0.000 2.180 160 K HA 0.525 4.845 4.320 0.000 0.000 0.251 160 K C -0.898 175.983 176.600 0.468 0.000 1.014 160 K CA -0.052 56.409 56.287 0.291 0.000 0.913 160 K CB 0.680 33.329 32.500 0.248 0.000 1.008 160 K HN 0.558 nan 8.250 nan 0.000 0.490 161 F N 1.076 121.224 119.950 0.329 0.000 2.628 161 F HA 0.285 4.813 4.527 0.000 0.000 0.309 161 F C -2.609 173.487 175.800 0.493 0.000 1.108 161 F CA -2.433 55.826 58.000 0.431 0.000 0.971 161 F CB 1.807 41.006 39.000 0.332 0.000 1.279 161 F HN 0.283 nan 8.300 nan 0.000 0.441 162 P HA 0.162 nan 4.420 nan 0.000 0.268 162 P C -0.365 177.238 177.300 0.504 0.000 1.282 162 P CA 0.379 63.482 63.100 0.005 0.000 0.880 162 P CB -0.248 31.215 31.700 -0.397 0.000 0.971 163 F N 2.227 122.400 119.950 0.372 0.000 2.856 163 F HA 0.284 4.811 4.527 0.000 0.000 0.338 163 F C 0.577 176.517 175.800 0.234 0.000 1.005 163 F CA -0.170 58.117 58.000 0.479 0.000 1.155 163 F CB -0.291 39.073 39.000 0.607 0.000 1.010 163 F HN 0.098 nan 8.300 nan 0.000 0.587 164 N N 0.456 118.726 118.700 -0.717 0.000 2.241 164 N HA 0.174 4.915 4.740 0.000 0.000 0.238 164 N C -0.869 174.470 175.510 -0.285 0.000 1.244 164 N CA -0.139 52.571 53.050 -0.568 0.000 0.880 164 N CB -0.090 37.869 38.487 -0.880 0.000 1.179 164 N HN 0.500 nan 8.380 nan 0.000 0.513 165 Q N 1.353 121.053 119.800 -0.167 0.000 2.413 165 Q HA 0.441 4.781 4.340 0.000 0.000 0.258 165 Q C -2.650 173.338 176.000 -0.020 0.000 1.037 165 Q CA -1.879 53.869 55.803 -0.092 0.000 0.764 165 Q CB 2.027 30.722 28.738 -0.073 0.000 1.217 165 Q HN 0.135 nan 8.270 nan 0.000 0.490 166 P HA -0.051 nan 4.420 nan 0.000 0.265 166 P C -0.702 176.624 177.300 0.042 0.000 1.193 166 P CA 0.776 63.878 63.100 0.004 0.000 0.765 166 P CB 0.576 32.232 31.700 -0.073 0.000 0.823 167 M N 1.895 121.564 119.600 0.114 0.000 2.528 167 M HA 0.409 4.890 4.480 0.000 0.000 0.321 167 M C 0.313 176.642 176.300 0.048 0.000 1.153 167 M CA -0.839 54.489 55.300 0.046 0.000 0.951 167 M CB 2.354 34.908 32.600 -0.078 0.000 1.705 167 M HN 0.144 nan 8.290 nan 0.000 0.451 168 K N 1.343 121.743 120.400 -0.001 0.000 2.087 168 K HA 0.626 4.946 4.320 0.000 0.000 0.255 168 K C -1.034 175.398 176.600 -0.280 0.000 0.988 168 K CA -0.710 55.485 56.287 -0.154 0.000 0.915 168 K CB 1.354 33.626 32.500 -0.380 0.000 1.043 168 K HN 0.417 nan 8.250 nan 0.000 0.457 169 I N 2.063 122.455 120.570 -0.298 0.000 2.353 169 I HA 0.216 4.386 4.170 0.000 0.000 0.293 169 I C -0.782 175.110 176.117 -0.376 0.000 0.992 169 I CA -0.181 61.001 61.300 -0.198 0.000 1.268 169 I CB 0.440 38.525 38.000 0.142 0.000 1.387 169 I HN 0.364 nan 8.210 nan 0.000 0.478 170 Y N 3.078 123.163 120.300 -0.358 0.000 2.499 170 Y HA 0.724 5.274 4.550 0.000 0.000 0.347 170 Y C 0.064 175.649 175.900 -0.525 0.000 0.987 170 Y CA -0.691 57.070 58.100 -0.565 0.000 1.044 170 Y CB 2.244 40.026 38.460 -1.129 0.000 1.245 170 Y HN 0.468 nan 8.280 nan 0.000 0.461 171 S N 0.994 116.401 115.700 -0.487 0.000 2.569 171 S HA 0.845 5.316 4.470 0.000 0.000 0.280 171 S C -1.150 173.357 174.600 -0.155 0.000 1.111 171 S CA -0.968 57.036 58.200 -0.325 0.000 0.887 171 S CB 1.941 64.758 63.200 -0.637 0.000 1.095 171 S HN 0.708 nan 8.310 nan 0.000 0.476 172 S N 0.745 116.567 115.700 0.204 0.000 2.587 172 S HA 0.788 5.259 4.470 0.000 0.000 0.269 172 S C -2.024 172.822 174.600 0.409 0.000 1.154 172 S CA -0.840 57.552 58.200 0.320 0.000 0.824 172 S CB 1.379 64.798 63.200 0.364 0.000 1.118 172 S HN 0.732 nan 8.310 nan 0.000 0.462 173 L N 1.646 123.139 121.223 0.449 0.000 2.441 173 L HA 0.813 5.153 4.340 0.000 0.000 0.270 173 L C -1.643 175.499 176.870 0.452 0.000 0.973 173 L CA 0.012 55.092 54.840 0.400 0.000 0.842 173 L CB 1.362 43.633 42.059 0.353 0.000 1.239 173 L HN 0.926 nan 8.230 nan 0.000 0.406 174 W N 3.538 124.935 121.300 0.162 0.000 3.075 174 W HA 0.326 4.986 4.660 0.001 0.000 0.334 174 W C -1.047 175.510 176.519 0.064 0.000 1.243 174 W CA -0.769 56.660 57.345 0.140 0.000 1.170 174 W CB 2.240 31.770 29.460 0.116 0.000 1.452 174 W HN 0.622 nan 8.180 nan 0.000 0.572 175 N N 1.387 120.178 118.700 0.152 0.000 2.518 175 N HA 0.522 5.262 4.740 0.000 0.000 0.283 175 N C -0.723 174.879 175.510 0.154 0.000 1.119 175 N CA 0.330 53.447 53.050 0.111 0.000 0.983 175 N CB 1.358 39.985 38.487 0.232 0.000 1.139 175 N HN 0.399 nan 8.380 nan 0.000 0.465 176 A N 2.710 125.468 122.820 -0.103 0.000 3.453 176 A HA 0.225 4.545 4.320 0.000 0.000 0.262 176 A C 0.174 177.555 177.584 -0.338 0.000 1.026 176 A CA -0.575 51.325 52.037 -0.229 0.000 0.938 176 A CB -0.023 18.618 19.000 -0.598 0.000 1.246 176 A HN 0.761 nan 8.150 nan 0.000 0.546 177 D N 1.244 121.560 120.400 -0.140 0.000 2.203 177 D HA -0.195 4.445 4.640 0.000 0.000 0.199 177 D C 1.556 177.809 176.300 -0.079 0.000 0.997 177 D CA 2.045 55.975 54.000 -0.118 0.000 0.863 177 D CB 0.204 40.995 40.800 -0.017 0.000 0.928 177 D HN 0.752 nan 8.370 nan 0.000 0.458 178 D N -1.012 119.388 120.400 -0.001 0.000 2.312 178 D HA -0.112 4.528 4.640 0.000 0.000 0.211 178 D C 1.707 178.121 176.300 0.190 0.000 0.964 178 D CA 0.566 54.628 54.000 0.103 0.000 0.877 178 D CB -0.457 40.446 40.800 0.171 0.000 0.924 178 D HN 0.599 nan 8.370 nan 0.000 0.515 179 W N -1.154 120.127 121.300 -0.032 0.000 1.868 179 W HA 0.543 5.204 4.660 0.000 0.000 0.203 179 W C 1.100 177.586 176.519 -0.055 0.000 0.857 179 W CA 0.206 57.523 57.345 -0.047 0.000 0.992 179 W CB -0.164 29.266 29.460 -0.051 0.000 0.847 179 W HN -0.003 nan 8.180 nan 0.000 0.579 180 A N 2.373 124.850 122.820 -0.571 0.000 1.855 180 A HA 0.067 4.388 4.320 0.000 0.000 0.215 180 A C 1.028 178.451 177.584 -0.268 0.000 1.191 180 A CA 2.031 53.672 52.037 -0.661 0.000 0.613 180 A CB -1.085 17.441 19.000 -0.791 0.000 0.829 180 A HN 0.096 nan 8.150 nan 0.000 0.442 181 T N -0.003 114.417 114.554 -0.223 0.000 2.770 181 T HA 0.527 4.878 4.350 0.000 0.000 0.283 181 T C -0.149 174.498 174.700 -0.088 0.000 0.988 181 T CA -0.520 61.485 62.100 -0.159 0.000 0.957 181 T CB 1.046 69.789 68.868 -0.208 0.000 0.930 181 T HN 0.404 nan 8.240 nan 0.000 0.443 182 R N 1.933 122.406 120.500 -0.046 0.000 3.416 182 R HA -0.220 4.120 4.340 0.000 0.000 0.263 182 R C 1.200 177.496 176.300 -0.007 0.000 1.053 182 R CA 0.583 56.672 56.100 -0.017 0.000 0.705 182 R CB -2.039 28.246 30.300 -0.025 0.000 1.124 182 R HN 1.291 nan 8.270 nan 0.000 0.444 183 G N -1.867 106.939 108.800 0.010 0.000 2.166 183 G HA2 -0.243 3.717 3.960 0.000 0.000 0.260 183 G HA3 -0.243 3.717 3.960 0.000 0.000 0.260 183 G C 0.845 175.775 174.900 0.051 0.000 0.986 183 G CA 1.099 46.222 45.100 0.038 0.000 0.683 183 G HN 1.486 nan 8.290 nan 0.000 0.527 184 G N -1.672 107.135 108.800 0.012 0.000 2.205 184 G HA2 -0.152 3.808 3.960 0.000 0.000 0.180 184 G HA3 -0.152 3.808 3.960 0.000 0.000 0.180 184 G C 1.081 175.969 174.900 -0.020 0.000 1.004 184 G CA 0.605 45.707 45.100 0.004 0.000 0.670 184 G HN 1.008 nan 8.290 nan 0.000 0.496 185 L N 0.335 121.543 121.223 -0.025 0.000 2.240 185 L HA 0.224 4.565 4.340 0.000 0.000 0.211 185 L C 0.761 177.603 176.870 -0.048 0.000 1.106 185 L CA 0.751 55.574 54.840 -0.028 0.000 0.793 185 L CB -0.051 41.995 42.059 -0.020 0.000 0.927 185 L HN 0.137 nan 8.230 nan 0.000 0.446 186 E N 1.676 121.833 120.200 -0.073 0.000 2.109 186 E HA 0.249 4.600 4.350 0.000 0.000 0.278 186 E C -0.593 175.927 176.600 -0.135 0.000 0.954 186 E CA -0.281 56.060 56.400 -0.098 0.000 0.779 186 E CB 1.406 31.038 29.700 -0.113 0.000 1.093 186 E HN -0.022 nan 8.360 nan 0.000 0.401 187 K N 1.545 121.870 120.400 -0.125 0.000 2.098 187 K HA 0.337 4.657 4.320 0.000 0.000 0.258 187 K C 0.156 176.613 176.600 -0.238 0.000 0.973 187 K CA -0.637 55.560 56.287 -0.149 0.000 0.898 187 K CB 0.900 33.353 32.500 -0.079 0.000 1.057 187 K HN 0.267 nan 8.250 nan 0.000 0.447 188 T N 1.654 115.986 114.554 -0.371 0.000 2.928 188 T HA -0.048 4.303 4.350 0.000 0.000 0.305 188 T C 0.091 174.453 174.700 -0.564 0.000 1.035 188 T CA 0.115 61.828 62.100 -0.645 0.000 1.145 188 T CB 0.189 68.354 68.868 -1.171 0.000 0.963 188 T HN 0.331 nan 8.240 nan 0.000 0.545 189 D N 1.879 122.053 120.400 -0.376 0.000 2.456 189 D HA 0.146 4.786 4.640 0.000 0.000 0.219 189 D C 0.126 176.378 176.300 -0.081 0.000 1.126 189 D CA -0.813 53.091 54.000 -0.161 0.000 0.890 189 D CB 0.191 40.954 40.800 -0.062 0.000 1.025 189 D HN 0.625 nan 8.370 nan 0.000 0.511 190 W N 2.044 123.405 121.300 0.101 0.000 2.525 190 W HA -0.126 4.534 4.660 0.000 0.000 0.259 190 W C 2.477 179.002 176.519 0.010 0.000 1.253 190 W CA 0.596 57.998 57.345 0.095 0.000 1.262 190 W CB 0.042 29.513 29.460 0.017 0.000 1.122 190 W HN 0.470 nan 8.180 nan 0.000 0.607 191 S N -0.051 115.747 115.700 0.163 0.000 2.507 191 S HA -0.090 4.380 4.470 0.000 0.000 0.235 191 S C 1.484 176.068 174.600 -0.026 0.000 0.988 191 S CA 0.722 58.960 58.200 0.062 0.000 0.944 191 S CB -0.164 63.061 63.200 0.042 0.000 0.762 191 S HN 0.089 nan 8.310 nan 0.000 0.526 192 K N 1.565 121.915 120.400 -0.083 0.000 2.387 192 K HA 0.441 4.761 4.320 0.000 0.000 0.198 192 K C 0.640 176.822 176.600 -0.698 0.000 1.022 192 K CA 0.290 56.424 56.287 -0.255 0.000 1.128 192 K CB 0.066 32.484 32.500 -0.138 0.000 0.853 192 K HN 0.510 nan 8.250 nan 0.000 0.523 193 A N 3.389 125.843 122.820 -0.610 0.000 2.386 193 A HA 0.339 4.660 4.320 0.000 0.000 0.248 193 A C -2.065 175.323 177.584 -0.327 0.000 1.082 193 A CA -0.824 50.830 52.037 -0.637 0.000 0.789 193 A CB -0.324 18.664 19.000 -0.019 0.000 1.025 193 A HN -0.002 nan 8.150 nan 0.000 0.490 194 P HA 0.496 nan 4.420 nan 0.000 0.288 194 P C -1.193 175.865 177.300 -0.403 0.000 1.267 194 P CA -0.299 62.658 63.100 -0.238 0.000 0.815 194 P CB 0.499 32.133 31.700 -0.109 0.000 0.989 195 F N 2.159 122.091 119.950 -0.031 0.000 2.424 195 F HA 0.390 4.917 4.527 0.000 0.000 0.356 195 F C 0.801 176.537 175.800 -0.106 0.000 1.110 195 F CA -0.235 57.727 58.000 -0.063 0.000 1.161 195 F CB 0.423 39.401 39.000 -0.036 0.000 1.115 195 F HN 0.051 nan 8.300 nan 0.000 0.507 196 I N 3.388 123.951 120.570 -0.011 0.000 2.418 196 I HA 0.581 4.751 4.170 0.000 0.000 0.287 196 I C -0.371 175.741 176.117 -0.008 0.000 1.008 196 I CA -0.737 60.497 61.300 -0.109 0.000 1.104 196 I CB 1.606 39.440 38.000 -0.276 0.000 1.264 196 I HN 0.673 nan 8.210 nan 0.000 0.438 197 A N 4.531 127.395 122.820 0.074 0.000 2.324 197 A HA 0.861 5.181 4.320 0.000 0.000 0.330 197 A C -0.462 177.175 177.584 0.088 0.000 1.165 197 A CA -0.429 51.619 52.037 0.018 0.000 0.813 197 A CB 1.146 20.198 19.000 0.086 0.000 1.197 197 A HN 0.615 nan 8.150 nan 0.000 0.484 198 S N 0.280 115.918 115.700 -0.103 0.000 2.503 198 S HA 0.749 5.219 4.470 0.000 0.000 0.301 198 S C -1.486 173.142 174.600 0.048 0.000 1.087 198 S CA -0.225 58.020 58.200 0.076 0.000 1.042 198 S CB 0.852 64.049 63.200 -0.004 0.000 1.043 198 S HN 0.508 nan 8.310 nan 0.000 0.489 199 Y N 0.717 121.162 120.300 0.241 0.000 2.477 199 Y HA 0.654 5.204 4.550 0.000 0.000 0.347 199 Y C 0.443 176.255 175.900 -0.146 0.000 0.981 199 Y CA -0.885 57.274 58.100 0.099 0.000 1.033 199 Y CB 1.720 40.294 38.460 0.189 0.000 1.245 199 Y HN 0.507 nan 8.280 nan 0.000 0.455 200 R N -0.073 120.167 120.500 -0.433 0.000 2.831 200 R HA 0.595 4.935 4.340 0.000 0.000 0.266 200 R C 0.204 175.917 176.300 -0.978 0.000 1.051 200 R CA -0.261 55.385 56.100 -0.757 0.000 0.943 200 R CB 2.005 31.875 30.300 -0.717 0.000 1.228 200 R HN 0.743 nan 8.270 nan 0.000 0.467 201 S N 0.007 115.341 115.700 -0.610 0.000 1.402 201 S HA -0.282 4.188 4.470 0.000 0.000 0.247 201 S C -0.008 174.603 174.600 0.018 0.000 0.661 201 S CA 1.762 59.834 58.200 -0.213 0.000 1.198 201 S CB -1.227 61.902 63.200 -0.119 0.000 1.282 201 S HN 0.693 nan 8.310 nan 0.000 0.501 202 F N 0.291 120.360 119.950 0.199 0.000 3.091 202 F HA -0.101 4.426 4.527 0.000 0.000 0.288 202 F C 0.231 176.246 175.800 0.358 0.000 0.907 202 F CA 1.159 59.352 58.000 0.321 0.000 1.028 202 F CB -2.762 36.417 39.000 0.300 0.000 1.022 202 F HN 0.778 nan 8.300 nan 0.000 0.665 203 H N 1.672 120.914 119.070 0.286 0.000 2.819 203 H HA 0.656 5.212 4.556 0.000 0.000 0.303 203 H C 0.006 175.442 175.328 0.179 0.000 1.058 203 H CA -0.079 56.087 56.048 0.197 0.000 1.471 203 H CB 0.469 30.299 29.762 0.114 0.000 1.480 203 H HN 0.295 nan 8.280 nan 0.000 0.517 204 I N 4.878 125.244 120.570 -0.341 0.000 2.447 204 I HA 0.164 4.335 4.170 0.000 0.000 0.287 204 I C -0.830 174.975 176.117 -0.518 0.000 1.023 204 I CA -0.635 60.449 61.300 -0.360 0.000 1.083 204 I CB 1.765 39.628 38.000 -0.229 0.000 1.245 204 I HN 0.637 nan 8.210 nan 0.000 0.434 205 D N 5.457 125.550 120.400 -0.512 0.000 2.363 205 D HA 0.557 5.197 4.640 0.000 0.000 0.258 205 D C -0.468 175.671 176.300 -0.269 0.000 1.259 205 D CA -0.091 53.815 54.000 -0.156 0.000 0.921 205 D CB 1.201 42.135 40.800 0.224 0.000 1.201 205 D HN 0.703 nan 8.370 nan 0.000 0.524 206 G N 0.461 109.176 108.800 -0.141 0.000 2.680 206 G HA2 0.390 4.350 3.960 0.000 0.000 0.290 206 G HA3 0.390 4.350 3.960 0.000 0.000 0.290 206 G C -0.960 174.205 174.900 0.443 0.000 1.355 206 G CA -0.685 44.373 45.100 -0.071 0.000 0.903 206 G HN 0.417 nan 8.290 nan 0.000 0.474 207 C N 1.455 121.046 119.300 0.485 0.000 2.322 207 C HA 0.423 4.883 4.460 0.000 0.000 0.343 207 C C 0.716 175.883 174.990 0.295 0.000 1.190 207 C CA -0.745 58.517 59.018 0.407 0.000 1.704 207 C CB -1.949 26.026 27.740 0.393 0.000 2.293 207 C HN 0.616 nan 8.230 nan 0.000 0.523 208 E N 4.015 124.319 120.200 0.173 0.000 2.414 208 E HA 0.407 4.757 4.350 0.000 0.000 0.263 208 E C 0.009 176.534 176.600 -0.124 0.000 1.000 208 E CA 0.244 56.550 56.400 -0.156 0.000 0.914 208 E CB 0.691 30.291 29.700 -0.167 0.000 0.948 208 E HN 0.824 nan 8.360 nan 0.000 0.444 209 A N 2.321 125.013 122.820 -0.213 0.000 2.488 209 A HA 0.400 4.720 4.320 0.000 0.000 0.298 209 A C -0.185 177.287 177.584 -0.187 0.000 1.044 209 A CA -0.871 51.066 52.037 -0.167 0.000 0.693 209 A CB 1.444 20.355 19.000 -0.149 0.000 1.272 209 A HN 0.618 nan 8.150 nan 0.000 0.402 210 S N 1.055 116.658 115.700 -0.162 0.000 2.573 210 S HA 0.221 4.691 4.470 0.000 0.000 0.277 210 S C 1.138 175.658 174.600 -0.132 0.000 1.346 210 S CA 0.201 58.317 58.200 -0.140 0.000 1.034 210 S CB 1.169 64.297 63.200 -0.119 0.000 0.879 210 S HN 1.675 nan 8.310 nan 0.000 0.528 211 V N 1.822 121.673 119.914 -0.106 0.000 2.568 211 V HA -0.153 3.967 4.120 0.000 0.000 0.253 211 V C 2.166 178.209 176.094 -0.086 0.000 1.072 211 V CA 2.231 64.480 62.300 -0.085 0.000 1.084 211 V CB -0.864 30.925 31.823 -0.058 0.000 0.676 211 V HN 0.981 nan 8.190 nan 0.000 0.469 212 E N -0.199 119.946 120.200 -0.092 0.000 2.479 212 E HA 0.257 4.607 4.350 0.000 0.000 0.193 212 E C 0.849 177.371 176.600 -0.129 0.000 1.049 212 E CA 0.296 56.641 56.400 -0.091 0.000 0.870 212 E CB 0.206 29.864 29.700 -0.070 0.000 0.944 212 E HN 0.667 nan 8.360 nan 0.000 0.492 213 A N 1.497 124.210 122.820 -0.178 0.000 2.407 213 A HA 0.077 4.397 4.320 0.000 0.000 0.248 213 A C 0.811 178.238 177.584 -0.262 0.000 1.082 213 A CA 0.021 51.886 52.037 -0.285 0.000 0.785 213 A CB 0.420 19.210 19.000 -0.350 0.000 1.020 213 A HN 0.000 nan 8.150 nan 0.000 0.489 214 K N 0.518 120.728 120.400 -0.316 0.000 2.374 214 K HA 0.235 4.555 4.320 0.000 0.000 0.202 214 K C -0.938 175.658 176.600 -0.008 0.000 1.040 214 K CA 0.313 56.513 56.287 -0.145 0.000 1.085 214 K CB 0.206 32.694 32.500 -0.020 0.000 0.873 214 K HN 0.697 nan 8.250 nan 0.000 0.539 215 F N -1.829 118.117 119.950 -0.007 0.000 2.686 215 F HA 0.401 4.928 4.527 0.000 0.000 0.311 215 F C -0.842 174.990 175.800 0.054 0.000 1.128 215 F CA -1.910 56.124 58.000 0.057 0.000 0.946 215 F CB 0.476 39.538 39.000 0.103 0.000 1.336 215 F HN -0.192 nan 8.300 nan 0.000 0.457 216 C N 2.487 122.036 119.300 0.415 0.000 2.325 216 C HA 0.762 5.222 4.460 0.000 0.000 0.347 216 C C 1.531 176.766 174.990 0.407 0.000 1.263 216 C CA 0.314 59.520 59.018 0.313 0.000 1.806 216 C CB -0.224 27.747 27.740 0.384 0.000 2.405 216 C HN 1.160 nan 8.230 nan 0.000 0.537 217 A N 3.881 126.886 122.820 0.309 0.000 2.121 217 A HA -0.003 4.317 4.320 0.000 0.000 0.218 217 A C 1.771 179.458 177.584 0.171 0.000 1.154 217 A CA 1.942 54.156 52.037 0.295 0.000 0.679 217 A CB -0.560 18.563 19.000 0.204 0.000 0.795 217 A HN 1.222 nan 8.150 nan 0.000 0.458 218 T N -2.748 111.891 114.554 0.142 0.000 3.214 218 T HA 0.310 4.660 4.350 0.000 0.000 0.264 218 T C 0.357 175.086 174.700 0.049 0.000 1.012 218 T CA -0.162 61.979 62.100 0.068 0.000 0.901 218 T CB -0.153 68.734 68.868 0.031 0.000 1.070 218 T HN 0.249 nan 8.240 nan 0.000 0.561 219 Q N 1.740 121.609 119.800 0.114 0.000 2.262 219 Q HA 0.385 4.725 4.340 0.000 0.000 0.298 219 Q C 1.389 177.396 176.000 0.012 0.000 1.083 219 Q CA 1.576 57.436 55.803 0.095 0.000 0.962 219 Q CB -0.485 28.345 28.738 0.153 0.000 1.104 219 Q HN 0.659 nan 8.270 nan 0.000 0.376 220 G N 2.556 111.332 108.800 -0.040 0.000 2.238 220 G HA2 -0.236 3.725 3.960 0.000 0.000 0.217 220 G HA3 -0.236 3.725 3.960 0.000 0.000 0.217 220 G C 0.527 175.378 174.900 -0.081 0.000 0.996 220 G CA 0.127 45.200 45.100 -0.044 0.000 0.632 220 G HN 1.184 nan 8.290 nan 0.000 0.503 221 A N -0.033 122.715 122.820 -0.119 0.000 2.288 221 A HA 0.557 4.877 4.320 0.000 0.000 0.216 221 A C 1.350 178.790 177.584 -0.239 0.000 1.199 221 A CA 0.424 52.383 52.037 -0.130 0.000 0.891 221 A CB 0.134 19.084 19.000 -0.082 0.000 0.923 221 A HN 0.267 nan 8.150 nan 0.000 0.500 222 R N 0.281 120.508 120.500 -0.455 0.000 2.679 222 R HA 0.041 4.381 4.340 0.000 0.000 0.269 222 R C 1.370 177.223 176.300 -0.746 0.000 1.076 222 R CA -0.468 55.102 56.100 -0.884 0.000 1.160 222 R CB -0.161 28.991 30.300 -1.913 0.000 1.054 222 R HN 0.728 nan 8.270 nan 0.000 0.507 223 W N 1.632 122.523 121.300 -0.681 0.000 2.374 223 W HA -0.161 4.500 4.660 0.000 0.000 0.288 223 W C 0.966 177.263 176.519 -0.371 0.000 1.218 223 W CA 0.559 57.679 57.345 -0.374 0.000 1.245 223 W CB -0.735 28.578 29.460 -0.245 0.000 1.126 223 W HN 0.730 nan 8.180 nan 0.000 0.545 224 W N 1.856 122.654 121.300 -0.836 0.000 2.937 224 W HA 0.144 4.804 4.660 0.001 0.000 0.245 224 W C 0.774 177.125 176.519 -0.280 0.000 1.306 224 W CA 0.646 57.471 57.345 -0.866 0.000 1.470 224 W CB -1.251 27.487 29.460 -1.203 0.000 1.132 224 W HN -0.256 nan 8.180 nan 0.000 0.675 225 D N 0.336 120.600 120.400 -0.228 0.000 2.339 225 D HA -0.044 4.597 4.640 0.000 0.000 0.217 225 D C 0.982 177.296 176.300 0.023 0.000 1.050 225 D CA 0.606 54.577 54.000 -0.048 0.000 0.856 225 D CB 0.011 40.722 40.800 -0.148 0.000 0.922 225 D HN 0.176 nan 8.370 nan 0.000 0.518 226 Q N 0.632 120.492 119.800 0.100 0.000 2.396 226 Q HA 0.085 4.425 4.340 0.000 0.000 0.221 226 Q C 1.397 177.460 176.000 0.106 0.000 1.025 226 Q CA -0.298 55.578 55.803 0.121 0.000 0.946 226 Q CB 1.079 29.927 28.738 0.184 0.000 1.224 226 Q HN -0.169 nan 8.270 nan 0.000 0.539 227 K N 1.478 121.893 120.400 0.025 0.000 2.103 227 K HA -0.186 4.134 4.320 0.000 0.000 0.207 227 K C 1.225 177.780 176.600 -0.076 0.000 1.048 227 K CA 1.492 57.746 56.287 -0.055 0.000 0.930 227 K CB 0.197 32.668 32.500 -0.048 0.000 0.716 227 K HN 0.506 nan 8.250 nan 0.000 0.444 228 E N -0.918 119.241 120.200 -0.069 0.000 2.333 228 E HA -0.128 4.222 4.350 0.000 0.000 0.198 228 E C 1.039 177.371 176.600 -0.447 0.000 1.007 228 E CA 0.929 57.179 56.400 -0.250 0.000 0.845 228 E CB -0.169 29.329 29.700 -0.337 0.000 0.766 228 E HN 0.256 nan 8.360 nan 0.000 0.507 229 F N 0.138 120.103 119.950 0.024 0.000 2.653 229 F HA 0.226 4.754 4.527 0.000 0.000 0.304 229 F C 1.525 177.309 175.800 -0.026 0.000 1.092 229 F CA -0.152 57.884 58.000 0.060 0.000 1.279 229 F CB 0.318 39.413 39.000 0.158 0.000 1.044 229 F HN -0.088 nan 8.300 nan 0.000 0.564 230 Q N -0.275 119.474 119.800 -0.085 0.000 2.369 230 Q HA -0.041 4.299 4.340 0.000 0.000 0.206 230 Q C -0.069 175.872 176.000 -0.099 0.000 0.963 230 Q CA 0.835 56.422 55.803 -0.361 0.000 0.894 230 Q CB 0.292 28.605 28.738 -0.708 0.000 0.965 230 Q HN 0.193 nan 8.270 nan 0.000 0.475 231 D N -1.816 118.575 120.400 -0.015 0.000 2.653 231 D HA 0.252 4.892 4.640 0.000 0.000 0.258 231 D C -1.283 175.022 176.300 0.009 0.000 1.252 231 D CA -0.558 53.478 54.000 0.060 0.000 0.777 231 D CB 1.150 42.009 40.800 0.098 0.000 1.339 231 D HN -0.115 nan 8.370 nan 0.000 0.422 232 L N 1.513 122.697 121.223 -0.065 0.000 2.467 232 L HA 0.204 4.544 4.340 0.000 0.000 0.270 232 L C 0.574 177.386 176.870 -0.096 0.000 1.205 232 L CA -0.366 54.324 54.840 -0.250 0.000 0.828 232 L CB 0.341 41.916 42.059 -0.807 0.000 1.101 232 L HN 0.491 nan 8.230 nan 0.000 0.479 233 D N 0.752 121.120 120.400 -0.054 0.000 2.432 233 D HA 0.305 4.945 4.640 0.000 0.000 0.258 233 D C 0.713 177.121 176.300 0.180 0.000 1.146 233 D CA -0.190 53.853 54.000 0.071 0.000 1.015 233 D CB 1.087 41.910 40.800 0.039 0.000 1.107 233 D HN 0.492 nan 8.370 nan 0.000 0.529 234 A N -0.081 122.869 122.820 0.216 0.000 1.933 234 A HA -0.127 4.193 4.320 0.000 0.000 0.218 234 A C 1.916 179.653 177.584 0.255 0.000 1.175 234 A CA 1.125 53.314 52.037 0.253 0.000 0.628 234 A CB -1.140 17.966 19.000 0.176 0.000 0.814 234 A HN 0.576 nan 8.150 nan 0.000 0.444 235 F N 0.616 120.620 119.950 0.090 0.000 2.113 235 F HA -0.172 4.355 4.527 0.001 0.000 0.297 235 F C 2.550 178.398 175.800 0.080 0.000 1.103 235 F CA 2.110 60.157 58.000 0.079 0.000 1.248 235 F CB -0.434 38.592 39.000 0.045 0.000 0.999 235 F HN 0.316 nan 8.300 nan 0.000 0.475 236 Q N -1.290 118.584 119.800 0.123 0.000 2.135 236 Q HA -0.256 4.084 4.340 0.000 0.000 0.204 236 Q C 2.075 178.039 176.000 -0.060 0.000 0.981 236 Q CA 1.995 57.791 55.803 -0.012 0.000 0.856 236 Q CB -0.498 28.212 28.738 -0.045 0.000 0.902 236 Q HN 0.468 nan 8.270 nan 0.000 0.425 237 Y N 0.665 120.984 120.300 0.032 0.000 2.293 237 Y HA -0.146 4.404 4.550 0.000 0.000 0.291 237 Y C 2.195 178.086 175.900 -0.016 0.000 1.137 237 Y CA 1.075 59.189 58.100 0.022 0.000 1.202 237 Y CB -0.012 38.465 38.460 0.027 0.000 0.990 237 Y HN 0.048 nan 8.280 nan 0.000 0.537 238 R N -0.335 120.210 120.500 0.075 0.000 2.075 238 R HA -0.092 4.249 4.340 0.000 0.000 0.232 238 R C 2.232 178.568 176.300 0.060 0.000 1.126 238 R CA 1.196 57.301 56.100 0.008 0.000 0.963 238 R CB -0.343 29.905 30.300 -0.086 0.000 0.858 238 R HN 0.319 nan 8.270 nan 0.000 0.435 239 R N 0.703 121.156 120.500 -0.078 0.000 2.075 239 R HA -0.098 4.242 4.340 0.000 0.000 0.232 239 R C 2.354 178.700 176.300 0.077 0.000 1.126 239 R CA 0.997 57.081 56.100 -0.028 0.000 0.963 239 R CB -0.513 29.678 30.300 -0.182 0.000 0.858 239 R HN 0.104 nan 8.270 nan 0.000 0.435 240 L N 0.734 122.005 121.223 0.080 0.000 2.079 240 L HA -0.162 4.178 4.340 0.000 0.000 0.210 240 L C 2.328 179.281 176.870 0.139 0.000 1.081 240 L CA 1.808 56.724 54.840 0.127 0.000 0.752 240 L CB -0.592 41.560 42.059 0.155 0.000 0.896 240 L HN 0.024 nan 8.230 nan 0.000 0.433 241 S N -1.479 114.290 115.700 0.115 0.000 2.382 241 S HA -0.223 4.247 4.470 0.000 0.000 0.228 241 S C 1.760 176.380 174.600 0.033 0.000 1.027 241 S CA 1.359 59.581 58.200 0.036 0.000 0.991 241 S CB -0.558 62.613 63.200 -0.049 0.000 0.823 241 S HN 0.634 nan 8.310 nan 0.000 0.469 242 W N 1.110 122.406 121.300 -0.006 0.000 2.358 242 W HA -0.076 4.584 4.660 0.000 0.000 0.303 242 W C 2.359 178.951 176.519 0.123 0.000 1.208 242 W CA 0.925 58.285 57.345 0.024 0.000 1.274 242 W CB -0.737 28.703 29.460 -0.032 0.000 1.138 242 W HN 0.101 nan 8.180 nan 0.000 0.515 243 V N 0.483 120.589 119.914 0.321 0.000 2.343 243 V HA -0.276 3.844 4.120 0.000 0.000 0.247 243 V C 2.501 178.761 176.094 0.278 0.000 1.051 243 V CA 1.652 64.145 62.300 0.322 0.000 1.036 243 V CB -0.677 31.277 31.823 0.218 0.000 0.654 243 V HN 0.112 nan 8.190 nan 0.000 0.451 244 R N -0.174 120.427 120.500 0.169 0.000 2.092 244 R HA -0.085 4.255 4.340 0.000 0.000 0.231 244 R C 2.221 178.555 176.300 0.057 0.000 1.119 244 R CA 1.106 57.261 56.100 0.091 0.000 0.970 244 R CB -0.360 29.968 30.300 0.046 0.000 0.864 244 R HN 0.528 nan 8.270 nan 0.000 0.440 245 Q N -0.176 119.654 119.800 0.050 0.000 2.297 245 Q HA 0.054 4.395 4.340 0.000 0.000 0.203 245 Q C 1.438 177.440 176.000 0.003 0.000 0.931 245 Q CA 0.823 56.617 55.803 -0.014 0.000 0.885 245 Q CB 0.413 29.090 28.738 -0.102 0.000 0.991 245 Q HN 0.126 nan 8.270 nan 0.000 0.498 246 K N -1.026 119.420 120.400 0.077 0.000 2.399 246 K HA 0.148 4.469 4.320 0.000 0.000 0.196 246 K C 0.877 177.326 176.600 -0.251 0.000 1.103 246 K CA 0.373 56.625 56.287 -0.059 0.000 0.986 246 K CB 0.622 33.119 32.500 -0.006 0.000 0.952 246 K HN 0.164 nan 8.250 nan 0.000 0.541 247 Y N 0.694 121.091 120.300 0.163 0.000 2.500 247 Y HA 0.199 4.749 4.550 0.000 0.000 0.246 247 Y C 0.250 176.197 175.900 0.078 0.000 1.146 247 Y CA -0.119 58.094 58.100 0.188 0.000 1.230 247 Y CB 1.053 39.702 38.460 0.314 0.000 1.214 247 Y HN -0.278 nan 8.280 nan 0.000 0.526 248 T N 2.632 117.267 114.554 0.135 0.000 2.743 248 T HA 0.258 4.608 4.350 0.000 0.000 0.293 248 T C 1.265 175.940 174.700 -0.042 0.000 0.945 248 T CA -0.285 61.846 62.100 0.051 0.000 1.030 248 T CB 0.759 69.654 68.868 0.046 0.000 0.912 248 T HN 0.344 nan 8.240 nan 0.000 0.483 249 I N 0.092 120.607 120.570 -0.093 0.000 4.070 249 I HA 0.499 4.669 4.170 0.000 0.000 0.328 249 I C -0.185 175.954 176.117 0.037 0.000 1.298 249 I CA -0.227 61.009 61.300 -0.107 0.000 1.173 249 I CB 0.431 38.256 38.000 -0.292 0.000 1.051 249 I HN 0.453 nan 8.210 nan 0.000 0.409 250 Y N 1.838 122.103 120.300 -0.059 0.000 2.479 250 Y HA 0.609 5.159 4.550 0.000 0.000 0.338 250 Y C -1.805 174.098 175.900 0.005 0.000 1.055 250 Y CA -1.280 56.808 58.100 -0.019 0.000 1.023 250 Y CB 1.451 39.907 38.460 -0.007 0.000 1.287 250 Y HN 0.080 nan 8.280 nan 0.000 0.447 251 N N 4.198 122.374 118.700 -0.872 0.000 2.500 251 N HA 0.102 4.843 4.740 0.000 0.000 0.291 251 N C -0.038 175.051 175.510 -0.701 0.000 1.092 251 N CA -0.669 52.068 53.050 -0.522 0.000 0.890 251 N CB 0.578 38.885 38.487 -0.301 0.000 1.466 251 N HN 0.687 nan 8.380 nan 0.000 0.507 252 Y N 1.552 121.574 120.300 -0.463 0.000 2.256 252 Y HA -0.122 4.428 4.550 0.000 0.000 0.288 252 Y C 1.809 177.582 175.900 -0.212 0.000 1.155 252 Y CA 0.919 58.909 58.100 -0.183 0.000 1.203 252 Y CB -1.045 37.424 38.460 0.016 0.000 0.980 252 Y HN 0.455 nan 8.280 nan 0.000 0.530 253 c N 1.109 119.086 118.600 -1.037 0.000 2.411 253 c HA -0.166 4.404 4.570 0.000 0.000 0.279 253 c C 2.518 176.360 174.090 -0.414 0.000 1.288 253 c CA 2.087 57.900 56.329 -0.861 0.000 1.764 253 c CB -1.611 40.471 42.510 -0.713 0.000 1.974 253 c HN 0.825 nan 8.230 nan 0.000 0.498 254 T N -3.025 111.334 114.554 -0.325 0.000 3.092 254 T HA 0.066 4.416 4.350 0.000 0.000 0.258 254 T C -0.054 174.570 174.700 -0.128 0.000 1.031 254 T CA 0.104 62.085 62.100 -0.198 0.000 0.925 254 T CB -0.250 68.505 68.868 -0.187 0.000 1.036 254 T HN 0.335 nan 8.240 nan 0.000 0.544 255 D N 1.798 122.145 120.400 -0.088 0.000 2.453 255 D HA 0.202 4.843 4.640 0.000 0.000 0.223 255 D C 1.076 177.438 176.300 0.103 0.000 1.183 255 D CA -0.565 53.455 54.000 0.033 0.000 0.933 255 D CB 0.553 41.446 40.800 0.155 0.000 1.038 255 D HN 0.012 nan 8.370 nan 0.000 0.513 256 R N 1.783 122.313 120.500 0.050 0.000 2.276 256 R HA -0.021 4.320 4.340 0.000 0.000 0.203 256 R C 1.725 178.046 176.300 0.036 0.000 1.017 256 R CA 0.083 56.212 56.100 0.048 0.000 1.010 256 R CB -0.237 30.073 30.300 0.018 0.000 0.900 256 R HN 0.295 nan 8.270 nan 0.000 0.469 257 S N 0.622 116.344 115.700 0.037 0.000 2.402 257 S HA -0.079 4.391 4.470 0.000 0.000 0.229 257 S C 1.922 176.511 174.600 -0.018 0.000 1.021 257 S CA 1.113 59.321 58.200 0.014 0.000 0.974 257 S CB 0.199 63.416 63.200 0.027 0.000 0.800 257 S HN 0.301 nan 8.310 nan 0.000 0.484 258 R N -1.594 118.899 120.500 -0.012 0.000 2.167 258 R HA 0.161 4.501 4.340 0.000 0.000 0.201 258 R C -0.482 175.591 176.300 -0.379 0.000 1.024 258 R CA 0.448 56.452 56.100 -0.160 0.000 1.053 258 R CB 0.280 30.549 30.300 -0.052 0.000 0.987 258 R HN 0.344 nan 8.270 nan 0.000 0.493 259 Y N 0.168 120.485 120.300 0.029 0.000 2.805 259 Y HA 0.343 4.893 4.550 0.000 0.000 0.339 259 Y C -1.998 173.898 175.900 -0.006 0.000 1.012 259 Y CA -2.607 55.502 58.100 0.015 0.000 1.262 259 Y CB 1.883 40.352 38.460 0.015 0.000 1.100 259 Y HN 0.092 nan 8.280 nan 0.000 0.559 260 P HA -0.132 nan 4.420 nan 0.000 0.218 260 P C 0.457 177.788 177.300 0.053 0.000 1.148 260 P CA 1.211 64.341 63.100 0.050 0.000 0.822 260 P CB 0.480 32.194 31.700 0.023 0.000 0.784 261 S N -0.847 114.900 115.700 0.078 0.000 2.537 261 S HA 0.556 5.026 4.470 0.000 0.000 0.301 261 S C -0.030 174.603 174.600 0.056 0.000 1.092 261 S CA -1.001 57.231 58.200 0.053 0.000 1.048 261 S CB 0.133 63.363 63.200 0.050 0.000 1.053 261 S HN -0.053 nan 8.310 nan 0.000 0.501 262 M N 3.643 123.235 119.600 -0.013 0.000 2.238 262 M HA 0.435 4.915 4.480 0.000 0.000 0.350 262 M C -2.468 173.773 176.300 -0.099 0.000 1.321 262 M CA -1.098 54.148 55.300 -0.090 0.000 1.097 262 M CB -0.425 32.104 32.600 -0.118 0.000 1.713 262 M HN 0.244 nan 8.290 nan 0.000 0.455 263 P HA 0.082 nan 4.420 nan 0.000 0.266 263 P C -2.155 175.097 177.300 -0.079 0.000 1.193 263 P CA -0.760 62.261 63.100 -0.132 0.000 0.770 263 P CB -0.200 31.372 31.700 -0.215 0.000 0.836 264 P HA -0.179 nan 4.420 nan 0.000 0.219 264 P C 1.213 178.486 177.300 -0.046 0.000 1.146 264 P CA 1.316 64.399 63.100 -0.028 0.000 0.808 264 P CB -0.189 31.508 31.700 -0.005 0.000 0.779 265 E N -0.741 119.435 120.200 -0.039 0.000 2.347 265 E HA -0.102 4.248 4.350 0.000 0.000 0.196 265 E C 1.466 178.029 176.600 -0.063 0.000 1.008 265 E CA 0.727 57.083 56.400 -0.074 0.000 0.852 265 E CB -1.416 28.215 29.700 -0.115 0.000 0.783 265 E HN 0.202 nan 8.360 nan 0.000 0.505 266 c N 1.481 120.030 118.600 -0.086 0.000 2.425 266 c HA 0.001 4.572 4.570 0.000 0.000 0.277 266 c C 2.545 176.581 174.090 -0.089 0.000 1.280 266 c CA 0.589 56.844 56.329 -0.123 0.000 1.744 266 c CB -0.473 41.894 42.510 -0.239 0.000 1.989 266 c HN 0.366 nan 8.230 nan 0.000 0.491 267 K N 0.601 120.952 120.400 -0.081 0.000 2.062 267 K HA -0.057 4.263 4.320 0.000 0.000 0.205 267 K C 2.215 178.781 176.600 -0.057 0.000 1.051 267 K CA 0.983 57.227 56.287 -0.071 0.000 0.941 267 K CB -0.431 32.027 32.500 -0.069 0.000 0.719 267 K HN 0.460 nan 8.250 nan 0.000 0.440 268 R N 1.019 121.490 120.500 -0.048 0.000 2.120 268 R HA -0.123 4.217 4.340 0.000 0.000 0.234 268 R C 1.097 177.410 176.300 0.021 0.000 1.123 268 R CA 1.529 57.611 56.100 -0.029 0.000 0.975 268 R CB 0.049 30.327 30.300 -0.037 0.000 0.866 268 R HN 0.097 nan 8.270 nan 0.000 0.446 269 D N 0.136 120.554 120.400 0.029 0.000 2.363 269 D HA -0.039 4.601 4.640 0.000 0.000 0.220 269 D C 0.150 176.524 176.300 0.124 0.000 0.994 269 D CA 0.396 54.459 54.000 0.106 0.000 0.890 269 D CB 0.161 41.024 40.800 0.105 0.000 0.906 269 D HN 0.115 nan 8.370 nan 0.000 0.530 270 R N 0.340 120.866 120.500 0.043 0.000 3.641 270 R HA -0.164 4.176 4.340 0.000 0.000 0.286 270 R C -0.402 175.909 176.300 0.018 0.000 1.153 270 R CA 0.522 56.632 56.100 0.016 0.000 0.775 270 R CB -2.126 28.206 30.300 0.053 0.000 1.215 270 R HN 0.240 nan 8.270 nan 0.000 0.474 271 D N 0.118 120.510 120.400 -0.014 0.000 2.340 271 D HA 0.098 4.739 4.640 0.000 0.000 0.220 271 D C 1.149 177.385 176.300 -0.106 0.000 1.039 271 D CA 0.188 54.155 54.000 -0.054 0.000 0.866 271 D CB 0.234 40.981 40.800 -0.088 0.000 0.913 271 D HN 0.129 nan 8.370 nan 0.000 0.523 272 I N 0.000 120.512 120.570 -0.096 0.000 2.984 272 I HA 0.000 4.170 4.170 0.000 0.000 0.288 272 I CA 0.000 61.240 61.300 -0.101 0.000 1.566 272 I CB 0.000 37.945 38.000 -0.092 0.000 1.214 272 I HN 0.000 nan 8.210 nan 0.000 0.494