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 1bxs_1_B DATA FIRST_RESID 7 DATA SEQUENCE DVPAPLTNLQ FKYTKIFINN EWHSSVSGKK FPVFNPATEE KLCEVEEGDK DATA SEQUENCE EDVDKAVKAA RQAFQIGSPW RTMDASERGR LLNKLADLIE RDRLLLATME DATA SEQUENCE AMNGGKLFSN AYLMDLGGCI KTLRYCAGWA DKIQGRTIPM DGNFFTYTRS DATA SEQUENCE EPVGVCGQII PWNFPLLMFL WKIGPALSCG NTVVVKPAEQ TPLTALHMGS DATA SEQUENCE LIKEAGFPPG VVNIVPGYGP TAGAAISSHM DVDKVAFTGS TEVGKLIKEA DATA SEQUENCE AGKSNLKRVS LELGGKSPCI VFADADLDNA VEFAHQGVFY HQGQCCIAAS DATA SEQUENCE RLFVEESIYD EFVRRSVERA KKYVLGNPLT PGVSQGPQID KEQYEKILDL DATA SEQUENCE IESGKKEGAK LECGGGPWGN KGYFIQPTVF SDVTDDMRIA KEEIFGPVQQ DATA SEQUENCE IMKFKSLDDV IKRANNTFYG LSAGIFTNDI DKAITVSSAL QSGTVWVNCY DATA SEQUENCE SVVSAQCPFG GFKMSGNGRE LGEYGFHEYT EVKTVTIKIS QKNS 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 7 D HA 0.000 nan 4.640 nan 0.000 0.175 7 D C 0.000 176.305 176.300 0.008 0.000 2.045 7 D CA 0.000 54.013 54.000 0.021 0.000 0.868 7 D CB 0.000 40.816 40.800 0.027 0.000 0.688 8 V N 2.478 122.376 119.914 -0.028 0.000 2.435 8 V HA 0.494 4.613 4.120 -0.001 0.000 0.290 8 V C -1.406 174.599 176.094 -0.147 0.000 1.030 8 V CA -1.120 61.087 62.300 -0.154 0.000 0.881 8 V CB 1.640 33.386 31.823 -0.127 0.000 0.983 8 V HN 0.262 nan 8.190 nan 0.000 0.445 9 P HA 0.270 nan 4.420 nan 0.000 0.271 9 P C -0.465 176.821 177.300 -0.024 0.000 1.233 9 P CA -0.284 62.741 63.100 -0.125 0.000 0.789 9 P CB 0.790 32.400 31.700 -0.150 0.000 0.951 10 A N 2.820 125.602 122.820 -0.063 0.000 2.440 10 A HA 0.390 4.710 4.320 -0.001 0.000 0.251 10 A C -1.697 175.714 177.584 -0.288 0.000 1.089 10 A CA -1.113 50.838 52.037 -0.144 0.000 0.779 10 A CB -0.986 17.944 19.000 -0.117 0.000 1.022 10 A HN 0.477 nan 8.150 nan 0.000 0.492 11 P HA 0.207 nan 4.420 nan 0.000 0.272 11 P C -0.575 176.491 177.300 -0.389 0.000 1.230 11 P CA -0.096 62.441 63.100 -0.939 0.000 0.788 11 P CB 0.558 31.368 31.700 -1.484 0.000 0.949 12 L N 1.269 122.340 121.223 -0.253 0.000 2.395 12 L HA 0.192 4.532 4.340 -0.001 0.000 0.269 12 L C 2.016 178.799 176.870 -0.145 0.000 1.133 12 L CA -0.117 54.634 54.840 -0.149 0.000 0.812 12 L CB 0.629 42.629 42.059 -0.099 0.000 1.125 12 L HN 0.532 nan 8.230 nan 0.000 0.452 13 T N -3.018 111.467 114.554 -0.115 0.000 3.071 13 T HA -0.019 4.331 4.350 -0.001 0.000 0.239 13 T C 1.150 175.801 174.700 -0.081 0.000 0.997 13 T CA 0.162 62.206 62.100 -0.093 0.000 1.134 13 T CB -0.191 68.630 68.868 -0.078 0.000 0.928 13 T HN 0.544 nan 8.240 nan 0.000 0.453 14 N N 1.727 120.374 118.700 -0.089 0.000 2.362 14 N HA 0.202 4.942 4.740 -0.001 0.000 0.211 14 N C -0.423 174.996 175.510 -0.151 0.000 1.170 14 N CA -0.490 52.504 53.050 -0.093 0.000 0.828 14 N CB -0.275 38.165 38.487 -0.077 0.000 1.034 14 N HN 0.392 nan 8.380 nan 0.000 0.475 15 L N 0.172 121.272 121.223 -0.205 0.000 2.628 15 L HA 0.065 4.404 4.340 -0.001 0.000 0.274 15 L C -0.036 176.513 176.870 -0.534 0.000 1.209 15 L CA 0.281 54.911 54.840 -0.351 0.000 0.930 15 L CB 0.053 41.880 42.059 -0.387 0.000 1.183 15 L HN -0.043 nan 8.230 nan 0.000 0.492 16 Q N 3.536 123.083 119.800 -0.423 0.000 2.261 16 Q HA 0.453 4.792 4.340 -0.001 0.000 0.252 16 Q C -0.773 174.931 176.000 -0.493 0.000 0.915 16 Q CA -0.129 55.465 55.803 -0.348 0.000 0.915 16 Q CB 1.227 29.854 28.738 -0.185 0.000 1.204 16 Q HN 0.622 nan 8.270 nan 0.000 0.421 17 F N 1.075 120.963 119.950 -0.104 0.000 2.385 17 F HA 0.266 4.793 4.527 -0.001 0.000 0.336 17 F C 1.487 177.158 175.800 -0.215 0.000 1.100 17 F CA -0.225 57.697 58.000 -0.130 0.000 1.116 17 F CB 1.271 40.199 39.000 -0.121 0.000 1.166 17 F HN 0.494 nan 8.300 nan 0.000 0.511 18 K N 1.456 121.751 120.400 -0.176 0.000 2.362 18 K HA 0.162 4.481 4.320 -0.001 0.000 0.203 18 K C -0.663 175.490 176.600 -0.746 0.000 1.198 18 K CA 0.168 56.136 56.287 -0.531 0.000 0.908 18 K CB 0.252 32.260 32.500 -0.821 0.000 1.236 18 K HN 0.510 nan 8.250 nan 0.000 0.487 19 Y N 1.632 121.790 120.300 -0.236 0.000 2.454 19 Y HA 0.179 4.729 4.550 -0.001 0.000 0.345 19 Y C 0.461 176.178 175.900 -0.306 0.000 0.970 19 Y CA -0.300 57.488 58.100 -0.521 0.000 1.204 19 Y CB 1.486 39.614 38.460 -0.555 0.000 1.122 19 Y HN 0.110 nan 8.280 nan 0.000 0.514 20 T N -1.759 112.665 114.554 -0.216 0.000 3.192 20 T HA 0.352 4.702 4.350 -0.001 0.000 0.295 20 T C 0.164 174.860 174.700 -0.007 0.000 0.947 20 T CA -0.524 61.509 62.100 -0.112 0.000 0.916 20 T CB 0.081 68.854 68.868 -0.160 0.000 1.169 20 T HN 0.311 nan 8.240 nan 0.000 0.540 21 K N 0.771 121.235 120.400 0.106 0.000 2.288 21 K HA 0.682 5.002 4.320 -0.001 0.000 0.234 21 K C -0.482 176.473 176.600 0.590 0.000 1.037 21 K CA -1.113 55.381 56.287 0.346 0.000 0.914 21 K CB 1.486 34.240 32.500 0.423 0.000 1.197 21 K HN 0.120 nan 8.250 nan 0.000 0.471 22 I N 1.638 122.495 120.570 0.478 0.000 2.441 22 I HA 0.075 4.244 4.170 -0.001 0.000 0.287 22 I C -0.356 175.978 176.117 0.363 0.000 1.049 22 I CA -0.203 61.318 61.300 0.367 0.000 1.381 22 I CB 0.238 38.364 38.000 0.211 0.000 1.409 22 I HN 0.332 nan 8.210 nan 0.000 0.523 23 F N 8.363 128.315 119.950 0.003 0.000 2.350 23 F HA 0.550 5.076 4.527 -0.001 0.000 0.365 23 F C -0.342 175.308 175.800 -0.250 0.000 1.122 23 F CA -0.433 57.356 58.000 -0.351 0.000 1.139 23 F CB 0.247 38.955 39.000 -0.487 0.000 1.220 23 F HN 0.180 nan 8.300 nan 0.000 0.499 24 I N 5.416 125.628 120.570 -0.596 0.000 2.512 24 I HA 0.210 4.380 4.170 -0.001 0.000 0.287 24 I C -0.174 175.643 176.117 -0.500 0.000 1.069 24 I CA -0.954 60.023 61.300 -0.539 0.000 1.056 24 I CB 1.798 39.406 38.000 -0.653 0.000 1.229 24 I HN 0.612 nan 8.210 nan 0.000 0.429 25 N N 4.653 123.077 118.700 -0.460 0.000 2.740 25 N HA -0.215 4.525 4.740 -0.001 0.000 0.248 25 N C -0.071 175.165 175.510 -0.456 0.000 1.062 25 N CA 0.298 53.146 53.050 -0.338 0.000 0.704 25 N CB -0.709 37.681 38.487 -0.162 0.000 0.968 25 N HN 0.747 nan 8.380 nan 0.000 0.547 26 N N -1.435 116.731 118.700 -0.890 0.000 2.713 26 N HA -0.186 4.553 4.740 -0.001 0.000 0.251 26 N C -0.956 174.150 175.510 -0.674 0.000 1.117 26 N CA 1.597 54.127 53.050 -0.867 0.000 0.770 26 N CB -0.397 37.947 38.487 -0.239 0.000 1.137 26 N HN 0.604 nan 8.380 nan 0.000 0.566 27 E N -1.086 118.685 120.200 -0.715 0.000 2.299 27 E HA 0.398 4.748 4.350 -0.001 0.000 0.265 27 E C -0.256 176.119 176.600 -0.375 0.000 0.911 27 E CA -0.504 55.671 56.400 -0.375 0.000 0.789 27 E CB 0.687 30.275 29.700 -0.187 0.000 1.246 27 E HN 0.120 nan 8.360 nan 0.000 0.427 28 W N 1.661 123.011 121.300 0.083 0.000 2.349 28 W HA 0.305 4.965 4.660 -0.001 0.000 0.309 28 W C 0.641 177.201 176.519 0.069 0.000 1.083 28 W CA -0.370 57.090 57.345 0.193 0.000 1.224 28 W CB 0.761 30.338 29.460 0.195 0.000 1.256 28 W HN 0.221 nan 8.180 nan 0.000 0.461 29 H N 1.285 120.514 119.070 0.265 0.000 2.621 29 H HA 0.444 5.000 4.556 -0.001 0.000 0.360 29 H C -0.311 175.121 175.328 0.173 0.000 1.163 29 H CA -0.993 55.153 56.048 0.163 0.000 1.194 29 H CB 2.116 31.929 29.762 0.084 0.000 1.649 29 H HN 0.199 nan 8.280 nan 0.000 0.532 30 S N 1.103 116.946 115.700 0.238 0.000 2.632 30 S HA 0.101 4.571 4.470 -0.001 0.000 0.271 30 S C 0.191 174.893 174.600 0.170 0.000 1.260 30 S CA -0.871 57.431 58.200 0.170 0.000 1.010 30 S CB 1.008 64.276 63.200 0.112 0.000 0.965 30 S HN 0.704 nan 8.310 nan 0.000 0.534 31 S N 1.212 116.999 115.700 0.145 0.000 2.549 31 S HA 0.082 4.552 4.470 -0.001 0.000 0.286 31 S C 1.334 176.001 174.600 0.111 0.000 1.314 31 S CA -0.825 57.456 58.200 0.134 0.000 1.062 31 S CB 0.386 63.669 63.200 0.138 0.000 0.865 31 S HN 0.419 nan 8.310 nan 0.000 0.498 32 V N 3.082 123.056 119.914 0.100 0.000 2.324 32 V HA -0.237 3.882 4.120 -0.001 0.000 0.250 32 V C 2.920 179.058 176.094 0.074 0.000 1.060 32 V CA 2.439 64.789 62.300 0.083 0.000 1.042 32 V CB -1.622 30.244 31.823 0.070 0.000 0.650 32 V HN 1.106 nan 8.190 nan 0.000 0.450 33 S N -0.308 115.439 115.700 0.078 0.000 2.423 33 S HA 0.096 4.566 4.470 -0.001 0.000 0.231 33 S C 1.836 176.479 174.600 0.072 0.000 1.014 33 S CA 1.383 59.626 58.200 0.072 0.000 0.965 33 S CB 0.209 63.456 63.200 0.079 0.000 0.785 33 S HN 1.223 nan 8.310 nan 0.000 0.495 34 G N 1.032 109.880 108.800 0.081 0.000 2.258 34 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.233 34 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.233 34 G C 0.048 174.995 174.900 0.079 0.000 1.006 34 G CA 0.079 45.222 45.100 0.072 0.000 0.620 34 G HN 0.621 nan 8.290 nan 0.000 0.511 35 K N 1.022 121.480 120.400 0.096 0.000 2.319 35 K HA 0.526 4.846 4.320 -0.001 0.000 0.265 35 K C 0.321 177.007 176.600 0.144 0.000 1.000 35 K CA 0.414 56.771 56.287 0.116 0.000 0.943 35 K CB 0.551 33.130 32.500 0.133 0.000 0.950 35 K HN 0.331 nan 8.250 nan 0.000 0.485 36 K N 1.372 121.858 120.400 0.143 0.000 2.444 36 K HA 0.489 4.808 4.320 -0.001 0.000 0.252 36 K C -1.099 175.632 176.600 0.217 0.000 0.993 36 K CA -0.933 55.427 56.287 0.122 0.000 0.847 36 K CB 1.470 33.968 32.500 -0.004 0.000 1.340 36 K HN 0.483 nan 8.250 nan 0.000 0.446 37 F N -0.699 119.267 119.950 0.028 0.000 2.578 37 F HA 0.572 5.099 4.527 -0.001 0.000 0.311 37 F C -2.890 172.875 175.800 -0.058 0.000 1.094 37 F CA -2.857 55.173 58.000 0.049 0.000 0.923 37 F CB 1.383 40.447 39.000 0.106 0.000 1.230 37 F HN 0.232 nan 8.300 nan 0.000 0.450 38 P HA 0.227 nan 4.420 nan 0.000 0.275 38 P C -1.109 175.935 177.300 -0.427 0.000 1.227 38 P CA -0.222 62.670 63.100 -0.347 0.000 0.781 38 P CB 2.223 33.716 31.700 -0.345 0.000 0.906 39 V N 4.373 123.897 119.914 -0.649 0.000 2.444 39 V HA 0.351 4.470 4.120 -0.001 0.000 0.294 39 V C 0.064 175.818 176.094 -0.567 0.000 1.022 39 V CA -0.311 61.730 62.300 -0.431 0.000 0.850 39 V CB 0.564 32.170 31.823 -0.362 0.000 0.992 39 V HN 0.391 nan 8.190 nan 0.000 0.426 40 F N 2.190 122.128 119.950 -0.020 0.000 2.518 40 F HA 0.518 5.044 4.527 -0.001 0.000 0.338 40 F C 0.678 176.481 175.800 0.005 0.000 1.065 40 F CA -0.923 57.074 58.000 -0.007 0.000 1.012 40 F CB 0.866 39.885 39.000 0.032 0.000 1.297 40 F HN 0.366 nan 8.300 nan 0.000 0.489 41 N N 1.389 120.236 118.700 0.245 0.000 2.457 41 N HA 0.284 5.024 4.740 -0.001 0.000 0.250 41 N C -2.251 173.347 175.510 0.147 0.000 0.982 41 N CA -2.196 50.947 53.050 0.155 0.000 0.941 41 N CB 1.586 40.151 38.487 0.129 0.000 1.120 41 N HN 0.110 nan 8.380 nan 0.000 0.505 42 P HA -0.123 nan 4.420 nan 0.000 0.216 42 P C 0.706 178.008 177.300 0.004 0.000 1.150 42 P CA 1.447 64.606 63.100 0.098 0.000 0.843 42 P CB 0.351 32.068 31.700 0.029 0.000 0.787 43 A N -1.089 121.745 122.820 0.024 0.000 1.970 43 A HA -0.090 4.229 4.320 -0.001 0.000 0.216 43 A C 2.090 179.753 177.584 0.132 0.000 1.170 43 A CA 2.135 54.229 52.037 0.094 0.000 0.645 43 A CB -1.445 17.675 19.000 0.200 0.000 0.816 43 A HN 0.340 nan 8.150 nan 0.000 0.447 44 T N -5.306 109.291 114.554 0.072 0.000 2.971 44 T HA 0.273 4.623 4.350 -0.001 0.000 0.252 44 T C 0.527 175.221 174.700 -0.009 0.000 1.022 44 T CA 0.804 62.930 62.100 0.043 0.000 0.980 44 T CB 0.034 68.939 68.868 0.062 0.000 1.044 44 T HN 0.509 nan 8.240 nan 0.000 0.501 45 E N 0.992 121.189 120.200 -0.005 0.000 3.927 45 E HA -0.169 4.181 4.350 -0.001 0.000 0.330 45 E C -0.128 176.533 176.600 0.101 0.000 0.751 45 E CA 0.937 57.317 56.400 -0.032 0.000 1.254 45 E CB -1.363 28.237 29.700 -0.167 0.000 1.643 45 E HN 0.955 nan 8.360 nan 0.000 0.430 46 E N 1.750 122.047 120.200 0.161 0.000 2.277 46 E HA 0.356 4.706 4.350 -0.001 0.000 0.274 46 E C -0.129 176.648 176.600 0.295 0.000 1.022 46 E CA -0.767 55.755 56.400 0.204 0.000 0.853 46 E CB 1.351 31.116 29.700 0.109 0.000 1.086 46 E HN 0.044 nan 8.360 nan 0.000 0.397 47 K N 3.566 124.109 120.400 0.238 0.000 2.383 47 K HA 0.055 4.375 4.320 -0.001 0.000 0.286 47 K C 0.597 177.117 176.600 -0.134 0.000 1.051 47 K CA -0.201 56.023 56.287 -0.105 0.000 0.974 47 K CB 0.510 32.885 32.500 -0.209 0.000 0.968 47 K HN 0.683 nan 8.250 nan 0.000 0.475 48 L N 3.645 124.722 121.223 -0.242 0.000 2.095 48 L HA -0.017 4.323 4.340 -0.001 0.000 0.204 48 L C 0.844 177.463 176.870 -0.419 0.000 1.080 48 L CA 0.521 55.206 54.840 -0.257 0.000 0.759 48 L CB -0.201 41.618 42.059 -0.399 0.000 0.914 48 L HN 0.929 nan 8.230 nan 0.000 0.439 49 C N -3.731 115.263 119.300 -0.511 0.000 3.180 49 C HA 0.375 4.835 4.460 -0.001 0.000 0.334 49 C C -1.367 173.355 174.990 -0.446 0.000 1.399 49 C CA -1.283 57.476 59.018 -0.432 0.000 1.185 49 C CB 1.128 28.547 27.740 -0.535 0.000 1.498 49 C HN 0.191 nan 8.230 nan 0.000 0.426 50 E N 0.211 120.191 120.200 -0.366 0.000 2.238 50 E HA 0.715 5.065 4.350 -0.001 0.000 0.267 50 E C -1.263 175.083 176.600 -0.422 0.000 0.887 50 E CA -0.621 55.542 56.400 -0.395 0.000 0.769 50 E CB 2.463 32.010 29.700 -0.255 0.000 1.187 50 E HN 0.567 nan 8.360 nan 0.000 0.416 51 V N 2.191 121.715 119.914 -0.651 0.000 2.769 51 V HA 0.166 4.286 4.120 -0.001 0.000 0.312 51 V C -0.084 175.762 176.094 -0.414 0.000 1.061 51 V CA -1.044 60.906 62.300 -0.584 0.000 0.931 51 V CB 1.962 33.315 31.823 -0.784 0.000 1.010 51 V HN 0.591 nan 8.190 nan 0.000 0.433 52 E N 2.437 122.584 120.200 -0.089 0.000 2.465 52 E HA 0.001 4.350 4.350 -0.001 0.000 0.260 52 E C -0.012 176.758 176.600 0.282 0.000 0.980 52 E CA 0.243 56.699 56.400 0.093 0.000 0.927 52 E CB 0.593 30.379 29.700 0.145 0.000 0.934 52 E HN 0.642 nan 8.360 nan 0.000 0.459 53 E N 1.979 122.386 120.200 0.346 0.000 1.963 53 E HA 0.241 4.591 4.350 -0.001 0.000 0.274 53 E C -0.035 176.707 176.600 0.238 0.000 1.061 53 E CA -0.424 56.233 56.400 0.428 0.000 0.847 53 E CB 0.366 30.307 29.700 0.402 0.000 1.083 53 E HN 0.526 nan 8.360 nan 0.000 0.402 54 G N 3.608 112.530 108.800 0.204 0.000 2.483 54 G HA2 0.079 4.039 3.960 -0.001 0.000 0.248 54 G HA3 0.079 4.039 3.960 -0.001 0.000 0.248 54 G C -0.327 174.637 174.900 0.107 0.000 1.248 54 G CA -0.209 44.975 45.100 0.139 0.000 0.838 54 G HN 0.574 nan 8.290 nan 0.000 0.566 55 D N 0.112 120.567 120.400 0.093 0.000 2.867 55 D HA 0.503 5.142 4.640 -0.001 0.000 0.308 55 D C 1.721 178.064 176.300 0.071 0.000 1.202 55 D CA 0.060 54.109 54.000 0.082 0.000 1.035 55 D CB 0.895 41.744 40.800 0.082 0.000 1.427 55 D HN 0.365 nan 8.370 nan 0.000 0.570 56 K N 0.282 120.722 120.400 0.066 0.000 2.059 56 K HA -0.208 4.112 4.320 -0.001 0.000 0.212 56 K C 1.836 178.478 176.600 0.071 0.000 1.050 56 K CA 2.449 58.778 56.287 0.069 0.000 0.927 56 K CB -1.065 31.467 32.500 0.053 0.000 0.714 56 K HN 0.564 nan 8.250 nan 0.000 0.447 57 E N 0.218 120.454 120.200 0.059 0.000 2.204 57 E HA -0.120 4.230 4.350 -0.001 0.000 0.194 57 E C 1.673 178.300 176.600 0.046 0.000 0.989 57 E CA 0.983 57.416 56.400 0.054 0.000 0.824 57 E CB 0.055 29.785 29.700 0.049 0.000 0.756 57 E HN 0.625 nan 8.360 nan 0.000 0.477 58 D N 0.163 120.591 120.400 0.047 0.000 2.194 58 D HA -0.082 4.558 4.640 -0.001 0.000 0.204 58 D C 2.034 178.338 176.300 0.007 0.000 0.964 58 D CA 0.671 54.688 54.000 0.028 0.000 0.846 58 D CB 0.233 41.066 40.800 0.055 0.000 0.962 58 D HN 0.056 nan 8.370 nan 0.000 0.490 59 V N 1.985 121.917 119.914 0.030 0.000 2.453 59 V HA -0.178 3.942 4.120 -0.001 0.000 0.247 59 V C 1.912 177.999 176.094 -0.012 0.000 1.048 59 V CA 1.513 63.820 62.300 0.012 0.000 1.049 59 V CB -0.324 31.531 31.823 0.053 0.000 0.672 59 V HN 0.026 nan 8.190 nan 0.000 0.457 60 D N 0.247 120.684 120.400 0.063 0.000 2.144 60 D HA -0.162 4.478 4.640 -0.001 0.000 0.199 60 D C 2.214 178.521 176.300 0.012 0.000 0.984 60 D CA 1.221 55.285 54.000 0.106 0.000 0.834 60 D CB -0.153 40.734 40.800 0.144 0.000 0.955 60 D HN 0.434 nan 8.370 nan 0.000 0.465 61 K N 0.695 121.085 120.400 -0.017 0.000 2.057 61 K HA -0.016 4.303 4.320 -0.001 0.000 0.206 61 K C 2.175 178.712 176.600 -0.105 0.000 1.050 61 K CA 1.105 57.357 56.287 -0.059 0.000 0.935 61 K CB -0.062 32.384 32.500 -0.091 0.000 0.715 61 K HN 0.014 nan 8.250 nan 0.000 0.439 62 A N 0.993 123.742 122.820 -0.118 0.000 1.902 62 A HA -0.117 4.202 4.320 -0.001 0.000 0.217 62 A C 2.361 179.867 177.584 -0.131 0.000 1.181 62 A CA 1.380 53.337 52.037 -0.133 0.000 0.623 62 A CB -0.635 18.303 19.000 -0.104 0.000 0.818 62 A HN 0.070 nan 8.150 nan 0.000 0.443 63 V N 0.150 119.967 119.914 -0.162 0.000 2.358 63 V HA -0.262 3.858 4.120 -0.001 0.000 0.246 63 V C 2.392 178.417 176.094 -0.115 0.000 1.047 63 V CA 2.317 64.491 62.300 -0.210 0.000 1.035 63 V CB -0.674 30.859 31.823 -0.483 0.000 0.658 63 V HN 0.548 nan 8.190 nan 0.000 0.452 64 K N 0.364 120.722 120.400 -0.070 0.000 2.148 64 K HA -0.070 4.250 4.320 -0.001 0.000 0.204 64 K C 2.279 178.863 176.600 -0.026 0.000 1.050 64 K CA 1.359 57.633 56.287 -0.022 0.000 0.942 64 K CB -0.359 32.140 32.500 -0.002 0.000 0.724 64 K HN 0.478 nan 8.250 nan 0.000 0.446 65 A N 1.452 124.237 122.820 -0.058 0.000 1.898 65 A HA -0.046 4.274 4.320 -0.001 0.000 0.216 65 A C 2.346 179.902 177.584 -0.047 0.000 1.181 65 A CA 1.643 53.641 52.037 -0.064 0.000 0.620 65 A CB -0.547 18.383 19.000 -0.116 0.000 0.819 65 A HN 0.306 nan 8.150 nan 0.000 0.442 66 A N -0.368 122.417 122.820 -0.057 0.000 1.968 66 A HA -0.058 4.261 4.320 -0.001 0.000 0.217 66 A C 2.149 179.756 177.584 0.038 0.000 1.169 66 A CA 1.880 53.895 52.037 -0.035 0.000 0.638 66 A CB -0.360 18.596 19.000 -0.074 0.000 0.812 66 A HN 0.441 nan 8.150 nan 0.000 0.446 67 R N -0.166 120.354 120.500 0.033 0.000 2.073 67 R HA -0.104 4.236 4.340 -0.001 0.000 0.229 67 R C 2.163 178.543 176.300 0.134 0.000 1.120 67 R CA 2.019 58.175 56.100 0.095 0.000 0.967 67 R CB -0.691 29.644 30.300 0.059 0.000 0.862 67 R HN 0.449 nan 8.270 nan 0.000 0.436 68 Q N -0.039 119.808 119.800 0.078 0.000 2.119 68 Q HA 0.070 4.410 4.340 -0.001 0.000 0.201 68 Q C 1.712 177.767 176.000 0.093 0.000 0.972 68 Q CA 2.069 57.914 55.803 0.069 0.000 0.847 68 Q CB -0.419 28.339 28.738 0.034 0.000 0.903 68 Q HN 0.411 nan 8.270 nan 0.000 0.433 69 A N -1.154 121.727 122.820 0.102 0.000 2.119 69 A HA -0.037 4.283 4.320 -0.001 0.000 0.217 69 A C 1.532 179.275 177.584 0.265 0.000 1.153 69 A CA 0.712 52.827 52.037 0.130 0.000 0.692 69 A CB -0.542 18.486 19.000 0.047 0.000 0.799 69 A HN 0.484 nan 8.150 nan 0.000 0.458 70 F N 0.310 120.327 119.950 0.112 0.000 2.727 70 F HA 0.215 4.742 4.527 -0.001 0.000 0.302 70 F C 0.721 176.582 175.800 0.101 0.000 1.097 70 F CA -0.321 57.768 58.000 0.148 0.000 1.330 70 F CB 0.148 39.219 39.000 0.118 0.000 1.084 70 F HN 0.090 nan 8.300 nan 0.000 0.578 71 Q N 1.507 121.335 119.800 0.048 0.000 2.395 71 Q HA 0.033 4.373 4.340 -0.001 0.000 0.271 71 Q C 0.363 176.294 176.000 -0.115 0.000 1.026 71 Q CA 0.001 55.788 55.803 -0.027 0.000 0.900 71 Q CB 0.686 29.438 28.738 0.023 0.000 1.266 71 Q HN 0.074 nan 8.270 nan 0.000 0.430 72 I N 1.381 121.877 120.570 -0.123 0.000 2.752 72 I HA -0.087 4.083 4.170 -0.001 0.000 0.289 72 I C 1.511 177.588 176.117 -0.066 0.000 1.197 72 I CA 1.545 62.773 61.300 -0.119 0.000 1.432 72 I CB -0.461 37.491 38.000 -0.081 0.000 1.359 72 I HN 0.956 nan 8.210 nan 0.000 0.571 73 G N 4.552 113.314 108.800 -0.064 0.000 2.195 73 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.246 73 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.246 73 G C 0.396 175.290 174.900 -0.010 0.000 0.984 73 G CA 0.348 45.429 45.100 -0.031 0.000 0.633 73 G HN 0.855 nan 8.290 nan 0.000 0.525 74 S N 0.472 116.170 115.700 -0.004 0.000 2.614 74 S HA 0.588 5.057 4.470 -0.001 0.000 0.265 74 S C -0.671 173.970 174.600 0.068 0.000 1.303 74 S CA -0.340 57.885 58.200 0.041 0.000 1.000 74 S CB 1.927 65.170 63.200 0.071 0.000 0.935 74 S HN 0.008 nan 8.310 nan 0.000 0.551 75 P HA -0.118 nan 4.420 nan 0.000 0.216 75 P C 1.206 178.631 177.300 0.208 0.000 1.153 75 P CA 1.234 64.409 63.100 0.126 0.000 0.858 75 P CB -0.087 31.689 31.700 0.128 0.000 0.789 76 W N 0.267 121.577 121.300 0.018 0.000 2.402 76 W HA -0.103 4.557 4.660 -0.000 0.000 0.286 76 W C 1.619 178.147 176.519 0.015 0.000 1.221 76 W CA 0.840 58.210 57.345 0.041 0.000 1.257 76 W CB 0.009 29.524 29.460 0.092 0.000 1.120 76 W HN -0.086 nan 8.180 nan 0.000 0.551 77 R N -0.730 119.774 120.500 0.006 0.000 2.223 77 R HA -0.029 4.311 4.340 -0.001 0.000 0.198 77 R C 2.127 178.338 176.300 -0.148 0.000 0.984 77 R CA 1.597 57.594 56.100 -0.172 0.000 1.018 77 R CB -0.369 29.797 30.300 -0.224 0.000 0.945 77 R HN 0.148 nan 8.270 nan 0.000 0.479 78 T N -1.920 112.584 114.554 -0.083 0.000 3.057 78 T HA 0.111 4.461 4.350 -0.001 0.000 0.254 78 T C 1.065 175.720 174.700 -0.075 0.000 1.094 78 T CA -0.196 61.863 62.100 -0.069 0.000 1.088 78 T CB 0.137 68.984 68.868 -0.035 0.000 0.934 78 T HN 0.015 nan 8.240 nan 0.000 0.497 79 M N 2.678 122.227 119.600 -0.085 0.000 2.252 79 M HA 0.079 4.558 4.480 -0.001 0.000 0.329 79 M C -0.859 175.366 176.300 -0.125 0.000 1.101 79 M CA 0.213 55.460 55.300 -0.089 0.000 1.117 79 M CB 0.327 32.873 32.600 -0.090 0.000 1.563 79 M HN 0.034 nan 8.290 nan 0.000 0.445 80 D N 3.379 123.725 120.400 -0.090 0.000 2.382 80 D HA 0.156 4.796 4.640 -0.001 0.000 0.245 80 D C 0.735 176.969 176.300 -0.111 0.000 1.120 80 D CA 0.447 54.396 54.000 -0.085 0.000 0.890 80 D CB 1.240 42.006 40.800 -0.056 0.000 1.201 80 D HN 0.752 nan 8.370 nan 0.000 0.433 81 A N 2.153 124.913 122.820 -0.101 0.000 1.940 81 A HA -0.205 4.114 4.320 -0.001 0.000 0.219 81 A C 2.087 179.634 177.584 -0.061 0.000 1.176 81 A CA 2.083 54.063 52.037 -0.096 0.000 0.631 81 A CB -0.538 18.429 19.000 -0.056 0.000 0.814 81 A HN 0.584 nan 8.150 nan 0.000 0.446 82 S N -0.711 114.960 115.700 -0.048 0.000 2.402 82 S HA -0.139 4.330 4.470 -0.001 0.000 0.229 82 S C 1.716 176.297 174.600 -0.032 0.000 1.021 82 S CA 1.243 59.422 58.200 -0.034 0.000 0.974 82 S CB -0.283 62.897 63.200 -0.033 0.000 0.800 82 S HN 0.520 nan 8.310 nan 0.000 0.484 83 E N 1.454 121.626 120.200 -0.046 0.000 2.152 83 E HA 0.030 4.380 4.350 -0.001 0.000 0.192 83 E C 2.199 178.775 176.600 -0.039 0.000 0.983 83 E CA 0.437 56.811 56.400 -0.042 0.000 0.818 83 E CB -0.190 29.483 29.700 -0.045 0.000 0.758 83 E HN 0.567 nan 8.360 nan 0.000 0.467 84 R N -0.538 119.929 120.500 -0.056 0.000 2.092 84 R HA -0.077 4.262 4.340 -0.001 0.000 0.231 84 R C 2.300 178.651 176.300 0.085 0.000 1.119 84 R CA 1.283 57.376 56.100 -0.011 0.000 0.970 84 R CB -0.316 29.889 30.300 -0.157 0.000 0.864 84 R HN 0.150 nan 8.270 nan 0.000 0.440 85 G N -0.322 108.507 108.800 0.048 0.000 2.394 85 G HA2 -0.292 3.668 3.960 -0.001 0.000 0.215 85 G HA3 -0.292 3.668 3.960 -0.001 0.000 0.215 85 G C 1.770 176.705 174.900 0.058 0.000 1.165 85 G CA 0.913 46.055 45.100 0.070 0.000 0.784 85 G HN 0.444 nan 8.290 nan 0.000 0.535 86 R N 0.637 121.148 120.500 0.018 0.000 2.105 86 R HA 0.144 4.484 4.340 -0.001 0.000 0.239 86 R C 2.526 178.830 176.300 0.006 0.000 1.135 86 R CA 1.651 57.755 56.100 0.007 0.000 0.967 86 R CB -1.213 29.078 30.300 -0.014 0.000 0.861 86 R HN 0.452 nan 8.270 nan 0.000 0.442 87 L N 0.073 121.270 121.223 -0.044 0.000 2.056 87 L HA -0.081 4.258 4.340 -0.001 0.000 0.207 87 L C 2.777 179.719 176.870 0.119 0.000 1.078 87 L CA 1.211 55.946 54.840 -0.176 0.000 0.749 87 L CB -0.408 41.231 42.059 -0.699 0.000 0.901 87 L HN 0.296 nan 8.230 nan 0.000 0.433 88 L N -0.468 120.922 121.223 0.280 0.000 2.046 88 L HA -0.214 4.126 4.340 -0.001 0.000 0.208 88 L C 2.353 179.362 176.870 0.230 0.000 1.077 88 L CA 1.035 56.101 54.840 0.377 0.000 0.747 88 L CB -0.610 41.635 42.059 0.309 0.000 0.896 88 L HN 0.356 nan 8.230 nan 0.000 0.432 89 N N 0.112 118.901 118.700 0.148 0.000 2.223 89 N HA -0.187 4.553 4.740 -0.001 0.000 0.185 89 N C 1.823 177.396 175.510 0.105 0.000 1.016 89 N CA 1.034 54.148 53.050 0.106 0.000 0.863 89 N CB -0.041 38.484 38.487 0.064 0.000 0.983 89 N HN 0.133 nan 8.380 nan 0.000 0.429 90 K N 1.092 121.556 120.400 0.107 0.000 2.097 90 K HA 0.005 4.325 4.320 -0.001 0.000 0.205 90 K C 1.801 178.485 176.600 0.140 0.000 1.050 90 K CA 0.431 56.778 56.287 0.099 0.000 0.938 90 K CB -0.543 31.997 32.500 0.067 0.000 0.718 90 K HN 0.039 nan 8.250 nan 0.000 0.442 91 L N 0.291 121.641 121.223 0.213 0.000 2.093 91 L HA 0.030 4.369 4.340 -0.001 0.000 0.208 91 L C 1.989 178.947 176.870 0.146 0.000 1.085 91 L CA 2.066 57.035 54.840 0.215 0.000 0.755 91 L CB -0.957 41.272 42.059 0.283 0.000 0.904 91 L HN 0.196 nan 8.230 nan 0.000 0.435 92 A N -0.873 122.030 122.820 0.138 0.000 1.933 92 A HA -0.198 4.122 4.320 -0.001 0.000 0.218 92 A C 1.941 179.577 177.584 0.086 0.000 1.175 92 A CA 1.749 53.850 52.037 0.107 0.000 0.628 92 A CB -0.736 18.325 19.000 0.102 0.000 0.814 92 A HN 0.521 nan 8.150 nan 0.000 0.444 93 D N 0.238 120.689 120.400 0.085 0.000 2.144 93 D HA -0.110 4.529 4.640 -0.001 0.000 0.199 93 D C 1.860 178.204 176.300 0.073 0.000 0.984 93 D CA 1.024 55.066 54.000 0.070 0.000 0.834 93 D CB -0.318 40.521 40.800 0.065 0.000 0.955 93 D HN 0.489 nan 8.370 nan 0.000 0.465 94 L N 0.245 121.520 121.223 0.087 0.000 2.217 94 L HA -0.003 4.336 4.340 -0.001 0.000 0.211 94 L C 2.383 179.309 176.870 0.093 0.000 1.107 94 L CA 0.434 55.328 54.840 0.090 0.000 0.783 94 L CB -0.163 41.952 42.059 0.094 0.000 0.919 94 L HN -0.005 nan 8.230 nan 0.000 0.442 95 I N -0.308 120.314 120.570 0.086 0.000 2.439 95 I HA -0.212 3.957 4.170 -0.001 0.000 0.251 95 I C 2.442 178.587 176.117 0.046 0.000 1.139 95 I CA 0.993 62.338 61.300 0.074 0.000 1.438 95 I CB -0.108 37.935 38.000 0.071 0.000 1.085 95 I HN 0.275 nan 8.210 nan 0.000 0.427 96 E N 0.936 121.162 120.200 0.044 0.000 2.077 96 E HA -0.248 4.102 4.350 -0.001 0.000 0.193 96 E C 2.361 178.987 176.600 0.043 0.000 0.989 96 E CA 0.974 57.389 56.400 0.026 0.000 0.800 96 E CB 0.065 29.785 29.700 0.034 0.000 0.746 96 E HN 0.259 nan 8.360 nan 0.000 0.452 97 R N 0.543 121.080 120.500 0.061 0.000 2.066 97 R HA -0.123 4.217 4.340 -0.001 0.000 0.232 97 R C 0.567 176.916 176.300 0.082 0.000 1.131 97 R CA 1.720 57.864 56.100 0.072 0.000 0.955 97 R CB 0.062 30.408 30.300 0.077 0.000 0.851 97 R HN 0.053 nan 8.270 nan 0.000 0.432 98 D N 0.031 120.484 120.400 0.088 0.000 2.352 98 D HA 0.002 4.642 4.640 -0.001 0.000 0.236 98 D C 1.212 177.543 176.300 0.052 0.000 1.148 98 D CA 0.083 54.132 54.000 0.083 0.000 0.844 98 D CB 0.075 40.959 40.800 0.139 0.000 0.933 98 D HN 0.223 nan 8.370 nan 0.000 0.507 99 R N 0.320 120.853 120.500 0.056 0.000 2.083 99 R HA -0.167 4.173 4.340 -0.001 0.000 0.237 99 R C 1.870 178.249 176.300 0.132 0.000 1.137 99 R CA 0.991 57.102 56.100 0.020 0.000 0.951 99 R CB -0.203 30.052 30.300 -0.074 0.000 0.851 99 R HN 0.159 nan 8.270 nan 0.000 0.434 100 L N 0.764 122.140 121.223 0.254 0.000 2.017 100 L HA -0.140 4.200 4.340 -0.001 0.000 0.208 100 L C 2.102 179.110 176.870 0.230 0.000 1.073 100 L CA 1.533 56.582 54.840 0.349 0.000 0.745 100 L CB -0.724 41.489 42.059 0.258 0.000 0.894 100 L HN 0.300 nan 8.230 nan 0.000 0.432 101 L N -0.795 120.484 121.223 0.094 0.000 2.017 101 L HA -0.200 4.139 4.340 -0.001 0.000 0.208 101 L C 2.324 179.179 176.870 -0.026 0.000 1.073 101 L CA 1.904 56.741 54.840 -0.004 0.000 0.745 101 L CB -0.746 41.254 42.059 -0.097 0.000 0.894 101 L HN 0.299 nan 8.230 nan 0.000 0.432 102 L N -0.666 120.526 121.223 -0.052 0.000 2.046 102 L HA -0.177 4.163 4.340 -0.001 0.000 0.208 102 L C 2.665 179.564 176.870 0.048 0.000 1.077 102 L CA 1.195 56.006 54.840 -0.048 0.000 0.747 102 L CB -0.926 41.106 42.059 -0.046 0.000 0.896 102 L HN 0.401 nan 8.230 nan 0.000 0.432 103 A N -0.445 122.439 122.820 0.106 0.000 1.902 103 A HA -0.185 4.134 4.320 -0.001 0.000 0.217 103 A C 2.361 180.135 177.584 0.316 0.000 1.181 103 A CA 2.280 54.399 52.037 0.136 0.000 0.623 103 A CB -0.860 18.197 19.000 0.095 0.000 0.818 103 A HN 0.384 nan 8.150 nan 0.000 0.443 104 T N -0.284 114.533 114.554 0.438 0.000 2.674 104 T HA -0.180 4.170 4.350 -0.001 0.000 0.265 104 T C 1.972 176.793 174.700 0.202 0.000 1.039 104 T CA 1.673 63.989 62.100 0.362 0.000 1.150 104 T CB -0.326 68.627 68.868 0.142 0.000 0.864 104 T HN 0.499 nan 8.240 nan 0.000 0.427 105 M N 0.838 120.516 119.600 0.130 0.000 2.149 105 M HA -0.172 4.307 4.480 -0.001 0.000 0.261 105 M C 2.254 178.642 176.300 0.146 0.000 1.064 105 M CA 1.797 57.177 55.300 0.133 0.000 1.102 105 M CB -0.064 32.590 32.600 0.089 0.000 1.369 105 M HN 0.129 nan 8.290 nan 0.000 0.408 106 E N 0.249 120.523 120.200 0.124 0.000 2.047 106 E HA -0.105 4.245 4.350 -0.001 0.000 0.191 106 E C 1.797 178.468 176.600 0.120 0.000 0.987 106 E CA 1.831 58.292 56.400 0.102 0.000 0.799 106 E CB -0.252 29.489 29.700 0.069 0.000 0.752 106 E HN 0.561 nan 8.360 nan 0.000 0.449 107 A N 0.351 123.269 122.820 0.165 0.000 1.902 107 A HA -0.191 4.128 4.320 -0.001 0.000 0.217 107 A C 2.282 179.960 177.584 0.155 0.000 1.181 107 A CA 1.924 54.069 52.037 0.180 0.000 0.623 107 A CB -0.578 18.600 19.000 0.296 0.000 0.818 107 A HN 0.344 nan 8.150 nan 0.000 0.443 108 M N -0.969 118.724 119.600 0.156 0.000 2.086 108 M HA -0.160 4.320 4.480 -0.001 0.000 0.261 108 M C 2.198 178.575 176.300 0.130 0.000 1.067 108 M CA 1.989 57.374 55.300 0.141 0.000 1.116 108 M CB -0.532 32.165 32.600 0.161 0.000 1.348 108 M HN 0.637 nan 8.290 nan 0.000 0.407 109 N N -0.367 118.410 118.700 0.129 0.000 2.270 109 N HA -0.075 4.664 4.740 -0.001 0.000 0.181 109 N C 1.491 177.064 175.510 0.104 0.000 1.016 109 N CA 0.920 54.031 53.050 0.102 0.000 0.870 109 N CB 0.108 38.648 38.487 0.089 0.000 0.979 109 N HN 0.317 nan 8.380 nan 0.000 0.431 110 G N -1.092 107.777 108.800 0.116 0.000 3.126 110 G HA2 0.243 4.203 3.960 -0.001 0.000 0.224 110 G HA3 0.243 4.203 3.960 -0.001 0.000 0.224 110 G C 0.716 175.690 174.900 0.124 0.000 1.142 110 G CA 0.282 45.463 45.100 0.135 0.000 0.759 110 G HN 0.364 nan 8.290 nan 0.000 0.550 111 G N 0.307 109.164 108.800 0.095 0.000 2.249 111 G HA2 -0.308 3.652 3.960 -0.001 0.000 0.273 111 G HA3 -0.308 3.652 3.960 -0.001 0.000 0.273 111 G C 0.251 175.210 174.900 0.100 0.000 1.036 111 G CA 0.695 45.829 45.100 0.057 0.000 0.824 111 G HN 0.704 nan 8.290 nan 0.000 0.504 112 K N 0.194 120.684 120.400 0.150 0.000 2.183 112 K HA 0.572 4.892 4.320 -0.001 0.000 0.274 112 K C 1.064 177.735 176.600 0.118 0.000 1.009 112 K CA -1.049 55.330 56.287 0.153 0.000 0.888 112 K CB 0.385 32.905 32.500 0.034 0.000 1.078 112 K HN 0.177 nan 8.250 nan 0.000 0.459 113 L N 5.668 126.950 121.223 0.097 0.000 2.601 113 L HA -0.080 4.259 4.340 -0.001 0.000 0.277 113 L C 1.387 178.340 176.870 0.137 0.000 1.219 113 L CA -0.071 54.838 54.840 0.115 0.000 0.915 113 L CB -0.057 42.046 42.059 0.074 0.000 1.160 113 L HN 0.806 nan 8.230 nan 0.000 0.494 114 F N 2.801 122.786 119.950 0.058 0.000 2.095 114 F HA -0.295 4.232 4.527 -0.001 0.000 0.298 114 F C 2.631 178.491 175.800 0.100 0.000 1.104 114 F CA 2.004 60.046 58.000 0.070 0.000 1.232 114 F CB -0.086 38.943 39.000 0.047 0.000 0.987 114 F HN 0.681 nan 8.300 nan 0.000 0.475 115 S N 0.182 115.892 115.700 0.017 0.000 2.383 115 S HA -0.230 4.240 4.470 -0.001 0.000 0.229 115 S C 1.875 176.454 174.600 -0.035 0.000 1.030 115 S CA 1.376 59.545 58.200 -0.051 0.000 1.002 115 S CB -0.879 62.361 63.200 0.068 0.000 0.829 115 S HN 0.502 nan 8.310 nan 0.000 0.467 116 N N 2.450 121.155 118.700 0.009 0.000 2.171 116 N HA 0.087 4.827 4.740 -0.001 0.000 0.184 116 N C 2.050 177.566 175.510 0.010 0.000 1.021 116 N CA 1.386 54.470 53.050 0.056 0.000 0.854 116 N CB -0.769 37.758 38.487 0.067 0.000 0.994 116 N HN 0.588 nan 8.380 nan 0.000 0.426 117 A N 0.209 122.994 122.820 -0.057 0.000 1.972 117 A HA -0.181 4.139 4.320 -0.001 0.000 0.219 117 A C 2.081 179.592 177.584 -0.121 0.000 1.169 117 A CA 1.039 53.033 52.037 -0.071 0.000 0.635 117 A CB -0.747 18.222 19.000 -0.051 0.000 0.810 117 A HN 0.432 nan 8.150 nan 0.000 0.446 118 Y N -0.185 119.887 120.300 -0.380 0.000 2.269 118 Y HA 0.068 4.617 4.550 -0.001 0.000 0.294 118 Y C 1.883 177.684 175.900 -0.164 0.000 1.120 118 Y CA 1.626 59.508 58.100 -0.363 0.000 1.159 118 Y CB -0.010 38.066 38.460 -0.640 0.000 1.024 118 Y HN 0.184 nan 8.280 nan 0.000 0.532 119 L N -1.254 119.970 121.223 0.001 0.000 2.168 119 L HA -0.091 4.249 4.340 -0.001 0.000 0.203 119 L C 2.060 178.921 176.870 -0.015 0.000 1.078 119 L CA 0.357 55.200 54.840 0.004 0.000 0.780 119 L CB -0.310 41.805 42.059 0.093 0.000 0.939 119 L HN 0.220 nan 8.230 nan 0.000 0.451 120 M N -0.329 119.287 119.600 0.027 0.000 2.240 120 M HA -0.023 4.457 4.480 -0.001 0.000 0.257 120 M C 1.813 178.140 176.300 0.045 0.000 1.107 120 M CA 1.474 56.808 55.300 0.056 0.000 1.169 120 M CB -1.231 31.454 32.600 0.142 0.000 1.307 120 M HN 0.048 nan 8.290 nan 0.000 0.447 121 D N 1.250 121.690 120.400 0.066 0.000 2.087 121 D HA -0.136 4.503 4.640 -0.001 0.000 0.192 121 D C 2.130 178.444 176.300 0.025 0.000 0.993 121 D CA 1.059 55.103 54.000 0.074 0.000 0.828 121 D CB -0.175 40.673 40.800 0.081 0.000 0.968 121 D HN 0.069 nan 8.370 nan 0.000 0.448 122 L N 0.574 121.770 121.223 -0.044 0.000 2.131 122 L HA -0.016 4.323 4.340 -0.001 0.000 0.210 122 L C 2.416 179.243 176.870 -0.072 0.000 1.092 122 L CA 1.564 56.356 54.840 -0.080 0.000 0.759 122 L CB -1.435 40.506 42.059 -0.198 0.000 0.903 122 L HN 0.166 nan 8.230 nan 0.000 0.435 123 G N -0.684 108.068 108.800 -0.080 0.000 2.402 123 G HA2 -0.165 3.795 3.960 -0.001 0.000 0.216 123 G HA3 -0.165 3.795 3.960 -0.001 0.000 0.216 123 G C 1.574 176.481 174.900 0.012 0.000 1.162 123 G CA 0.670 45.741 45.100 -0.048 0.000 0.777 123 G HN 0.475 nan 8.290 nan 0.000 0.539 124 G N 0.000 108.823 108.800 0.038 0.000 2.422 124 G HA2 -0.183 3.777 3.960 -0.001 0.000 0.218 124 G HA3 -0.183 3.777 3.960 -0.001 0.000 0.218 124 G C 1.814 176.792 174.900 0.130 0.000 1.140 124 G CA 1.218 46.370 45.100 0.088 0.000 0.775 124 G HN 0.441 nan 8.290 nan 0.000 0.545 125 C N 0.448 119.815 119.300 0.112 0.000 2.432 125 C HA 0.012 4.472 4.460 -0.001 0.000 0.277 125 C C 2.826 177.887 174.990 0.118 0.000 1.249 125 C CA 0.565 59.666 59.018 0.138 0.000 1.725 125 C CB -0.931 26.872 27.740 0.105 0.000 2.028 125 C HN 0.479 nan 8.230 nan 0.000 0.477 126 I N 0.618 121.233 120.570 0.075 0.000 2.179 126 I HA -0.211 3.959 4.170 -0.001 0.000 0.242 126 I C 2.523 178.691 176.117 0.085 0.000 1.088 126 I CA 1.586 62.928 61.300 0.070 0.000 1.357 126 I CB -0.527 37.493 38.000 0.033 0.000 1.051 126 I HN 0.366 nan 8.210 nan 0.000 0.409 127 K N 0.196 120.642 120.400 0.077 0.000 2.097 127 K HA -0.128 4.191 4.320 -0.001 0.000 0.206 127 K C 2.112 178.782 176.600 0.116 0.000 1.049 127 K CA 1.744 58.081 56.287 0.082 0.000 0.933 127 K CB -0.239 32.293 32.500 0.054 0.000 0.717 127 K HN 0.300 nan 8.250 nan 0.000 0.442 128 T N 1.756 116.382 114.554 0.121 0.000 2.737 128 T HA -0.075 4.274 4.350 -0.001 0.000 0.265 128 T C 1.802 176.617 174.700 0.192 0.000 1.038 128 T CA 0.910 63.086 62.100 0.127 0.000 1.144 128 T CB -0.132 68.799 68.868 0.105 0.000 0.866 128 T HN 0.107 nan 8.240 nan 0.000 0.434 129 L N 0.458 121.780 121.223 0.166 0.000 2.046 129 L HA -0.102 4.237 4.340 -0.001 0.000 0.208 129 L C 2.910 179.882 176.870 0.170 0.000 1.077 129 L CA 1.418 56.359 54.840 0.169 0.000 0.747 129 L CB -0.419 41.730 42.059 0.149 0.000 0.896 129 L HN 0.193 nan 8.230 nan 0.000 0.432 130 R N -1.409 119.179 120.500 0.147 0.000 2.115 130 R HA -0.203 4.137 4.340 -0.001 0.000 0.230 130 R C 2.219 178.588 176.300 0.115 0.000 1.111 130 R CA 1.399 57.567 56.100 0.113 0.000 0.976 130 R CB -0.420 29.932 30.300 0.087 0.000 0.870 130 R HN 0.300 nan 8.270 nan 0.000 0.445 131 Y N 0.886 121.211 120.300 0.042 0.000 2.163 131 Y HA -0.260 4.290 4.550 -0.001 0.000 0.288 131 Y C 2.355 178.306 175.900 0.086 0.000 1.136 131 Y CA 1.140 59.250 58.100 0.017 0.000 1.147 131 Y CB -0.430 38.057 38.460 0.046 0.000 0.987 131 Y HN -0.003 nan 8.280 nan 0.000 0.509 132 C N 0.465 119.939 119.300 0.290 0.000 2.429 132 C HA -0.143 4.316 4.460 -0.001 0.000 0.277 132 C C 3.046 178.168 174.990 0.221 0.000 1.262 132 C CA 1.029 60.298 59.018 0.418 0.000 1.733 132 C CB -1.843 26.151 27.740 0.423 0.000 2.010 132 C HN 0.733 nan 8.230 nan 0.000 0.483 133 A N 1.122 124.022 122.820 0.134 0.000 1.892 133 A HA -0.049 4.270 4.320 -0.001 0.000 0.218 133 A C 2.436 180.013 177.584 -0.011 0.000 1.188 133 A CA 2.299 54.388 52.037 0.087 0.000 0.631 133 A CB -1.357 17.686 19.000 0.073 0.000 0.822 133 A HN 0.568 nan 8.150 nan 0.000 0.447 134 G N -2.350 106.360 108.800 -0.150 0.000 2.448 134 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.219 134 G HA3 -0.244 3.716 3.960 -0.001 0.000 0.219 134 G C 1.407 176.101 174.900 -0.343 0.000 1.127 134 G CA 0.817 45.741 45.100 -0.292 0.000 0.766 134 G HN 0.696 nan 8.290 nan 0.000 0.552 135 W N 0.705 121.789 121.300 -0.361 0.000 2.518 135 W HA 0.223 4.882 4.660 -0.001 0.000 0.273 135 W C 2.881 179.305 176.519 -0.159 0.000 1.247 135 W CA 0.332 57.439 57.345 -0.397 0.000 1.288 135 W CB 0.176 29.132 29.460 -0.839 0.000 1.107 135 W HN 0.274 nan 8.180 nan 0.000 0.586 136 A N 1.497 124.428 122.820 0.185 0.000 1.894 136 A HA -0.348 3.972 4.320 -0.001 0.000 0.220 136 A C 1.394 179.027 177.584 0.081 0.000 1.237 136 A CA 2.610 54.730 52.037 0.138 0.000 0.660 136 A CB -1.191 17.864 19.000 0.092 0.000 0.835 136 A HN 0.394 nan 8.150 nan 0.000 0.461 137 D N -1.573 118.852 120.400 0.041 0.000 2.370 137 D HA 0.136 4.776 4.640 -0.001 0.000 0.230 137 D C 0.711 177.034 176.300 0.039 0.000 1.143 137 D CA 0.268 54.279 54.000 0.019 0.000 0.834 137 D CB -0.013 40.780 40.800 -0.013 0.000 0.944 137 D HN 0.547 nan 8.370 nan 0.000 0.504 138 K N 0.055 120.518 120.400 0.104 0.000 2.413 138 K HA 0.202 4.521 4.320 -0.001 0.000 0.204 138 K C -0.025 176.710 176.600 0.224 0.000 1.041 138 K CA -0.523 55.858 56.287 0.155 0.000 1.082 138 K CB 1.211 33.791 32.500 0.134 0.000 0.871 138 K HN 0.070 nan 8.250 nan 0.000 0.535 139 I N 3.047 123.709 120.570 0.153 0.000 2.347 139 I HA 0.106 4.276 4.170 -0.001 0.000 0.294 139 I C 0.048 176.205 176.117 0.067 0.000 1.090 139 I CA 0.487 61.838 61.300 0.086 0.000 1.314 139 I CB 0.062 38.107 38.000 0.074 0.000 1.423 139 I HN 0.142 nan 8.210 nan 0.000 0.503 140 Q N 3.464 123.303 119.800 0.065 0.000 2.399 140 Q HA 0.687 5.027 4.340 -0.001 0.000 0.276 140 Q C 0.376 176.413 176.000 0.061 0.000 1.098 140 Q CA -0.753 55.085 55.803 0.058 0.000 0.827 140 Q CB 2.697 31.471 28.738 0.060 0.000 1.386 140 Q HN 0.736 nan 8.270 nan 0.000 0.443 141 G N 0.427 109.264 108.800 0.063 0.000 2.702 141 G HA2 0.616 4.576 3.960 -0.001 0.000 0.254 141 G HA3 0.616 4.576 3.960 -0.001 0.000 0.254 141 G C -0.594 174.348 174.900 0.070 0.000 1.380 141 G CA -0.367 44.777 45.100 0.074 0.000 1.042 141 G HN 0.284 nan 8.290 nan 0.000 0.557 142 R N -1.195 119.350 120.500 0.075 0.000 2.867 142 R HA 0.582 4.922 4.340 -0.001 0.000 0.268 142 R C -0.968 175.379 176.300 0.079 0.000 1.014 142 R CA -0.584 55.555 56.100 0.065 0.000 0.946 142 R CB 1.414 31.741 30.300 0.045 0.000 1.208 142 R HN 0.746 nan 8.270 nan 0.000 0.477 143 T N -1.408 113.193 114.554 0.078 0.000 2.809 143 T HA 0.625 4.975 4.350 -0.001 0.000 0.284 143 T C 0.251 174.991 174.700 0.067 0.000 0.992 143 T CA -0.661 61.493 62.100 0.090 0.000 0.957 143 T CB 0.510 69.486 68.868 0.180 0.000 0.942 143 T HN 0.377 nan 8.240 nan 0.000 0.439 144 I N 5.454 126.041 120.570 0.028 0.000 2.321 144 I HA 0.328 4.498 4.170 -0.001 0.000 0.291 144 I C -1.736 174.412 176.117 0.052 0.000 0.998 144 I CA -2.670 58.645 61.300 0.026 0.000 1.227 144 I CB 2.162 40.154 38.000 -0.013 0.000 1.368 144 I HN 0.496 nan 8.210 nan 0.000 0.466 145 P HA 0.084 nan 4.420 nan 0.000 0.226 145 P C -0.136 177.203 177.300 0.064 0.000 1.783 145 P CA -0.274 62.872 63.100 0.077 0.000 0.980 145 P CB -0.113 31.626 31.700 0.064 0.000 1.967 146 M N -1.026 118.613 119.600 0.065 0.000 2.036 146 M HA 0.309 4.789 4.480 -0.001 0.000 0.276 146 M C -0.231 176.122 176.300 0.088 0.000 1.262 146 M CA 0.259 55.589 55.300 0.050 0.000 1.097 146 M CB 0.036 32.644 32.600 0.013 0.000 1.386 146 M HN -0.196 nan 8.290 nan 0.000 0.482 147 D N 0.562 121.007 120.400 0.075 0.000 2.341 147 D HA 0.541 5.181 4.640 -0.001 0.000 0.245 147 D C 0.536 176.965 176.300 0.216 0.000 1.106 147 D CA 1.199 55.262 54.000 0.104 0.000 0.905 147 D CB 0.958 41.797 40.800 0.066 0.000 1.202 147 D HN 0.998 nan 8.370 nan 0.000 0.426 148 G N 1.824 110.748 108.800 0.206 0.000 2.796 148 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.571 148 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.571 148 G C -0.398 174.600 174.900 0.163 0.000 1.370 148 G CA -0.871 44.384 45.100 0.257 0.000 0.856 148 G HN 0.511 nan 8.290 nan 0.000 0.538 149 N N 0.778 119.371 118.700 -0.178 0.000 2.739 149 N HA 0.510 5.249 4.740 -0.001 0.000 0.266 149 N C -0.792 174.296 175.510 -0.702 0.000 1.168 149 N CA 0.675 53.528 53.050 -0.328 0.000 1.055 149 N CB -0.408 37.894 38.487 -0.308 0.000 1.393 149 N HN 0.361 nan 8.380 nan 0.000 0.514 150 F N 0.436 120.431 119.950 0.076 0.000 2.631 150 F HA 0.397 4.924 4.527 -0.000 0.000 0.308 150 F C -0.435 175.475 175.800 0.184 0.000 1.097 150 F CA -1.231 56.830 58.000 0.100 0.000 0.952 150 F CB 1.320 40.350 39.000 0.049 0.000 1.307 150 F HN 0.012 nan 8.300 nan 0.000 0.450 151 F N 1.648 121.734 119.950 0.227 0.000 2.402 151 F HA 0.714 5.241 4.527 -0.000 0.000 0.355 151 F C -0.605 175.298 175.800 0.171 0.000 1.123 151 F CA -0.692 57.411 58.000 0.173 0.000 1.021 151 F CB 1.081 40.173 39.000 0.154 0.000 1.160 151 F HN 0.359 nan 8.300 nan 0.000 0.451 152 T N 7.416 121.805 114.554 -0.275 0.000 2.848 152 T HA 0.550 4.899 4.350 -0.001 0.000 0.285 152 T C -1.507 172.932 174.700 -0.436 0.000 0.995 152 T CA -0.350 61.516 62.100 -0.391 0.000 0.970 152 T CB 1.091 69.850 68.868 -0.182 0.000 0.976 152 T HN 0.511 nan 8.240 nan 0.000 0.441 153 Y N -0.387 119.621 120.300 -0.485 0.000 2.588 153 Y HA 0.817 5.367 4.550 -0.001 0.000 0.343 153 Y C -0.261 175.532 175.900 -0.178 0.000 1.065 153 Y CA -1.342 56.563 58.100 -0.324 0.000 1.038 153 Y CB 0.874 39.106 38.460 -0.379 0.000 1.297 153 Y HN 0.624 nan 8.280 nan 0.000 0.467 154 T N -0.161 114.438 114.554 0.076 0.000 2.932 154 T HA 0.738 5.088 4.350 -0.001 0.000 0.289 154 T C -0.818 173.968 174.700 0.143 0.000 1.039 154 T CA -1.119 60.993 62.100 0.020 0.000 1.024 154 T CB 1.910 70.782 68.868 0.006 0.000 1.090 154 T HN 0.814 nan 8.240 nan 0.000 0.496 155 R N 0.902 121.453 120.500 0.086 0.000 2.437 155 R HA 0.527 4.867 4.340 -0.001 0.000 0.310 155 R C -0.609 175.721 176.300 0.051 0.000 0.955 155 R CA -0.602 55.556 56.100 0.097 0.000 0.851 155 R CB 1.889 32.252 30.300 0.105 0.000 1.161 155 R HN 0.660 nan 8.270 nan 0.000 0.446 156 S N 3.038 118.766 115.700 0.047 0.000 3.363 156 S HA 0.095 4.565 4.470 -0.001 0.000 0.267 156 S C -0.221 174.395 174.600 0.027 0.000 1.288 156 S CA -0.451 57.764 58.200 0.023 0.000 0.948 156 S CB 0.024 63.242 63.200 0.030 0.000 1.397 156 S HN 0.439 nan 8.310 nan 0.000 0.493 157 E N 2.653 122.873 120.200 0.033 0.000 2.342 157 E HA 0.271 4.620 4.350 -0.001 0.000 0.257 157 E C -2.485 174.172 176.600 0.094 0.000 1.150 157 E CA -2.234 54.207 56.400 0.067 0.000 0.926 157 E CB 0.140 29.890 29.700 0.083 0.000 1.074 157 E HN 0.237 nan 8.360 nan 0.000 0.449 158 P HA -0.031 nan 4.420 nan 0.000 0.274 158 P C 0.477 177.860 177.300 0.138 0.000 1.246 158 P CA -0.177 63.043 63.100 0.201 0.000 0.795 158 P CB 0.642 32.580 31.700 0.397 0.000 1.006 159 V N 0.075 120.002 119.914 0.020 0.000 2.453 159 V HA 0.092 4.211 4.120 -0.001 0.000 0.247 159 V C 1.411 177.387 176.094 -0.197 0.000 1.048 159 V CA 2.299 64.563 62.300 -0.059 0.000 1.049 159 V CB -1.562 30.214 31.823 -0.078 0.000 0.672 159 V HN 1.020 nan 8.190 nan 0.000 0.457 160 G N -0.718 107.774 108.800 -0.514 0.000 2.253 160 G HA2 -0.114 3.846 3.960 -0.001 0.000 0.190 160 G HA3 -0.114 3.846 3.960 -0.001 0.000 0.190 160 G C -0.604 173.821 174.900 -0.791 0.000 1.274 160 G CA -0.283 44.081 45.100 -1.228 0.000 1.275 160 G HN 0.204 nan 8.290 nan 0.000 0.518 161 V N 1.160 120.792 119.914 -0.470 0.000 2.405 161 V HA 0.406 4.526 4.120 -0.001 0.000 0.264 161 V C 0.324 176.330 176.094 -0.147 0.000 1.048 161 V CA -0.162 61.991 62.300 -0.245 0.000 0.966 161 V CB 0.300 32.028 31.823 -0.158 0.000 1.015 161 V HN 0.811 nan 8.190 nan 0.000 0.477 162 C N 5.050 124.294 119.300 -0.094 0.000 2.251 162 C HA 0.661 5.121 4.460 -0.001 0.000 0.323 162 C C 1.091 176.073 174.990 -0.014 0.000 1.241 162 C CA -1.003 58.006 59.018 -0.016 0.000 1.601 162 C CB 0.121 27.921 27.740 0.099 0.000 2.251 162 C HN 0.990 nan 8.230 nan 0.000 0.488 163 G N 3.144 111.940 108.800 -0.007 0.000 2.370 163 G HA2 0.508 4.468 3.960 -0.001 0.000 0.272 163 G HA3 0.508 4.468 3.960 -0.001 0.000 0.272 163 G C -0.725 174.202 174.900 0.045 0.000 1.208 163 G CA -0.145 44.957 45.100 0.003 0.000 0.856 163 G HN 0.819 nan 8.290 nan 0.000 0.500 164 Q N 1.707 121.533 119.800 0.043 0.000 2.309 164 Q HA 0.407 4.747 4.340 -0.001 0.000 0.270 164 Q C -0.776 175.279 176.000 0.092 0.000 1.023 164 Q CA -0.440 55.404 55.803 0.068 0.000 0.758 164 Q CB 2.651 31.395 28.738 0.010 0.000 1.247 164 Q HN 0.510 nan 8.270 nan 0.000 0.455 165 I N 4.894 125.557 120.570 0.155 0.000 2.330 165 I HA 0.453 4.622 4.170 -0.001 0.000 0.289 165 I C -0.020 176.142 176.117 0.075 0.000 1.001 165 I CA -0.809 60.606 61.300 0.193 0.000 1.193 165 I CB 0.782 39.012 38.000 0.384 0.000 1.345 165 I HN 0.543 nan 8.210 nan 0.000 0.461 166 I N 5.498 126.097 120.570 0.048 0.000 2.797 166 I HA 0.729 4.899 4.170 -0.001 0.000 0.307 166 I C -2.641 173.450 176.117 -0.043 0.000 1.033 166 I CA -2.320 58.959 61.300 -0.034 0.000 1.071 166 I CB 2.148 40.176 38.000 0.046 0.000 1.255 166 I HN 0.239 nan 8.210 nan 0.000 0.445 167 P HA 0.110 nan 4.420 nan 0.000 0.279 167 P C -0.091 177.164 177.300 -0.076 0.000 1.282 167 P CA -0.162 62.813 63.100 -0.207 0.000 0.788 167 P CB 0.723 32.188 31.700 -0.392 0.000 1.139 168 W N 0.631 121.982 121.300 0.085 0.000 3.114 168 W HA 0.039 4.699 4.660 -0.000 0.000 0.279 168 W C 1.031 177.599 176.519 0.082 0.000 1.277 168 W CA 0.193 57.589 57.345 0.084 0.000 1.630 168 W CB -1.485 28.022 29.460 0.078 0.000 1.087 168 W HN 0.223 nan 8.180 nan 0.000 0.637 169 N N 1.968 120.569 118.700 -0.165 0.000 2.270 169 N HA -0.171 4.569 4.740 -0.001 0.000 0.181 169 N C -0.182 175.065 175.510 -0.438 0.000 1.016 169 N CA 0.849 53.857 53.050 -0.070 0.000 0.870 169 N CB -1.068 37.288 38.487 -0.218 0.000 0.979 169 N HN 0.089 nan 8.380 nan 0.000 0.431 170 F N -0.302 119.628 119.950 -0.034 0.000 2.794 170 F HA 0.436 4.963 4.527 -0.001 0.000 0.353 170 F C -1.857 173.916 175.800 -0.046 0.000 1.371 170 F CA -2.076 55.870 58.000 -0.090 0.000 1.173 170 F CB 2.095 40.980 39.000 -0.192 0.000 1.693 170 F HN -0.179 nan 8.300 nan 0.000 0.606 171 P HA -0.250 nan 4.420 nan 0.000 0.213 171 P C 2.014 179.398 177.300 0.139 0.000 1.176 171 P CA 1.230 64.404 63.100 0.123 0.000 0.919 171 P CB 0.405 32.171 31.700 0.111 0.000 0.791 172 L N -1.470 119.818 121.223 0.108 0.000 2.093 172 L HA -0.087 4.253 4.340 -0.001 0.000 0.208 172 L C 2.175 179.160 176.870 0.192 0.000 1.085 172 L CA 1.599 56.512 54.840 0.120 0.000 0.755 172 L CB -1.510 40.589 42.059 0.065 0.000 0.904 172 L HN -0.132 nan 8.230 nan 0.000 0.435 173 L N -1.076 120.231 121.223 0.141 0.000 2.017 173 L HA -0.186 4.153 4.340 -0.001 0.000 0.208 173 L C 2.318 179.213 176.870 0.041 0.000 1.073 173 L CA 1.808 56.704 54.840 0.094 0.000 0.745 173 L CB -0.524 41.521 42.059 -0.023 0.000 0.894 173 L HN 0.232 nan 8.230 nan 0.000 0.432 174 M N -1.614 117.983 119.600 -0.005 0.000 2.159 174 M HA -0.214 4.266 4.480 -0.001 0.000 0.263 174 M C 2.341 178.734 176.300 0.156 0.000 1.063 174 M CA 1.504 56.797 55.300 -0.013 0.000 1.110 174 M CB -1.471 31.119 32.600 -0.017 0.000 1.374 174 M HN 0.310 nan 8.290 nan 0.000 0.411 175 F N 1.377 121.361 119.950 0.057 0.000 2.069 175 F HA -0.215 4.312 4.527 -0.001 0.000 0.298 175 F C 2.053 177.898 175.800 0.076 0.000 1.113 175 F CA 1.694 59.728 58.000 0.057 0.000 1.214 175 F CB -0.300 38.726 39.000 0.042 0.000 0.978 175 F HN 0.015 nan 8.300 nan 0.000 0.474 176 L N -1.874 119.518 121.223 0.283 0.000 2.291 176 L HA -0.171 4.168 4.340 -0.001 0.000 0.214 176 L C 2.041 179.021 176.870 0.184 0.000 1.120 176 L CA 0.469 55.422 54.840 0.188 0.000 0.799 176 L CB -0.750 41.467 42.059 0.264 0.000 0.925 176 L HN 0.246 nan 8.230 nan 0.000 0.446 177 W N 0.873 122.162 121.300 -0.018 0.000 2.402 177 W HA -0.121 4.538 4.660 -0.000 0.000 0.286 177 W C 2.493 178.961 176.519 -0.084 0.000 1.221 177 W CA 0.842 58.172 57.345 -0.025 0.000 1.257 177 W CB 0.006 29.460 29.460 -0.009 0.000 1.120 177 W HN -0.033 nan 8.180 nan 0.000 0.551 178 K N 0.017 120.465 120.400 0.080 0.000 2.063 178 K HA 0.031 4.350 4.320 -0.001 0.000 0.204 178 K C 1.956 178.382 176.600 -0.290 0.000 1.039 178 K CA 1.588 57.828 56.287 -0.078 0.000 0.957 178 K CB -1.384 31.068 32.500 -0.079 0.000 0.764 178 K HN 0.330 nan 8.250 nan 0.000 0.447 179 I N -1.400 118.961 120.570 -0.347 0.000 2.546 179 I HA -0.000 4.169 4.170 -0.001 0.000 0.255 179 I C 2.039 177.993 176.117 -0.272 0.000 1.163 179 I CA 1.383 62.456 61.300 -0.378 0.000 1.457 179 I CB -0.907 36.795 38.000 -0.496 0.000 1.092 179 I HN -0.025 nan 8.210 nan 0.000 0.434 180 G N 2.347 111.038 108.800 -0.182 0.000 2.587 180 G HA2 -0.164 3.796 3.960 -0.001 0.000 0.217 180 G HA3 -0.164 3.796 3.960 -0.001 0.000 0.217 180 G C -0.442 174.363 174.900 -0.158 0.000 1.240 180 G CA 1.334 46.389 45.100 -0.076 0.000 0.794 180 G HN 0.376 nan 8.290 nan 0.000 0.580 181 P HA -0.016 nan 4.420 nan 0.000 0.216 181 P C 2.248 179.115 177.300 -0.721 0.000 1.153 181 P CA 2.056 64.646 63.100 -0.849 0.000 0.848 181 P CB -0.156 30.923 31.700 -1.034 0.000 0.787 182 A N -0.296 121.963 122.820 -0.935 0.000 1.865 182 A HA -0.198 4.121 4.320 -0.001 0.000 0.217 182 A C 2.213 179.685 177.584 -0.187 0.000 1.191 182 A CA 1.733 53.292 52.037 -0.798 0.000 0.623 182 A CB -1.743 16.805 19.000 -0.753 0.000 0.826 182 A HN 0.095 nan 8.150 nan 0.000 0.444 183 L N -0.708 120.482 121.223 -0.055 0.000 2.093 183 L HA -0.133 4.207 4.340 -0.001 0.000 0.208 183 L C 2.865 179.931 176.870 0.327 0.000 1.085 183 L CA 1.415 56.433 54.840 0.296 0.000 0.755 183 L CB -0.633 41.592 42.059 0.276 0.000 0.904 183 L HN 0.520 nan 8.230 nan 0.000 0.435 184 S N -0.527 115.286 115.700 0.188 0.000 2.383 184 S HA -0.212 4.258 4.470 -0.001 0.000 0.229 184 S C 1.911 176.622 174.600 0.186 0.000 1.030 184 S CA 1.553 59.898 58.200 0.243 0.000 1.002 184 S CB -0.273 63.167 63.200 0.399 0.000 0.829 184 S HN 0.545 nan 8.310 nan 0.000 0.467 185 C N 0.636 120.015 119.300 0.131 0.000 2.562 185 C HA 0.481 4.941 4.460 -0.001 0.000 0.266 185 C C 1.907 176.950 174.990 0.088 0.000 1.382 185 C CA 0.019 59.106 59.018 0.114 0.000 1.742 185 C CB -1.040 26.766 27.740 0.111 0.000 1.812 185 C HN 0.847 nan 8.230 nan 0.000 0.559 186 G N 1.175 110.041 108.800 0.110 0.000 2.144 186 G HA2 -0.184 3.776 3.960 -0.001 0.000 0.218 186 G HA3 -0.184 3.776 3.960 -0.001 0.000 0.218 186 G C -0.185 174.991 174.900 0.460 0.000 0.988 186 G CA -0.299 44.833 45.100 0.053 0.000 0.659 186 G HN 0.503 nan 8.290 nan 0.000 0.522 187 N N 0.691 119.639 118.700 0.414 0.000 2.408 187 N HA 0.540 5.279 4.740 -0.001 0.000 0.260 187 N C 0.363 176.089 175.510 0.360 0.000 1.242 187 N CA 0.912 54.126 53.050 0.273 0.000 0.959 187 N CB 0.960 39.497 38.487 0.084 0.000 1.201 187 N HN 0.510 nan 8.380 nan 0.000 0.511 188 T N -2.429 112.183 114.554 0.097 0.000 2.856 188 T HA 0.614 4.964 4.350 -0.001 0.000 0.283 188 T C 0.016 174.671 174.700 -0.076 0.000 1.008 188 T CA -0.823 61.280 62.100 0.006 0.000 0.997 188 T CB 1.152 70.043 68.868 0.038 0.000 0.992 188 T HN 0.312 nan 8.240 nan 0.000 0.454 189 V N -0.434 119.416 119.914 -0.107 0.000 3.074 189 V HA 0.940 5.059 4.120 -0.001 0.000 0.314 189 V C -0.961 175.077 176.094 -0.092 0.000 1.117 189 V CA -1.098 61.139 62.300 -0.105 0.000 1.014 189 V CB 2.007 33.745 31.823 -0.142 0.000 1.057 189 V HN 0.812 nan 8.190 nan 0.000 0.438 190 V N 2.563 122.434 119.914 -0.070 0.000 2.385 190 V HA 0.371 4.491 4.120 -0.001 0.000 0.277 190 V C -0.208 175.878 176.094 -0.013 0.000 1.012 190 V CA -0.353 61.920 62.300 -0.045 0.000 0.832 190 V CB 1.282 33.066 31.823 -0.065 0.000 1.028 190 V HN 0.795 nan 8.190 nan 0.000 0.436 191 V N 4.299 124.218 119.914 0.008 0.000 2.498 191 V HA 0.473 4.592 4.120 -0.001 0.000 0.279 191 V C 0.347 176.512 176.094 0.118 0.000 1.048 191 V CA -0.500 61.826 62.300 0.043 0.000 0.967 191 V CB 1.685 33.526 31.823 0.031 0.000 0.988 191 V HN 0.653 nan 8.190 nan 0.000 0.473 192 K N 7.312 127.785 120.400 0.120 0.000 2.530 192 K HA 0.391 4.710 4.320 -0.001 0.000 0.230 192 K C -2.709 173.981 176.600 0.149 0.000 1.002 192 K CA -2.150 54.215 56.287 0.131 0.000 1.014 192 K CB 1.908 34.472 32.500 0.106 0.000 1.286 192 K HN 0.409 nan 8.250 nan 0.000 0.480 193 P HA 0.067 nan 4.420 nan 0.000 0.272 193 P C -0.350 177.033 177.300 0.139 0.000 1.230 193 P CA -0.369 62.837 63.100 0.177 0.000 0.788 193 P CB 0.688 32.502 31.700 0.191 0.000 0.949 194 A N 2.344 125.256 122.820 0.154 0.000 2.531 194 A HA 0.016 4.336 4.320 -0.001 0.000 0.236 194 A C 1.666 179.316 177.584 0.110 0.000 1.062 194 A CA -0.221 51.916 52.037 0.167 0.000 0.760 194 A CB -0.202 18.970 19.000 0.286 0.000 0.995 194 A HN 0.676 nan 8.150 nan 0.000 0.501 195 E N 1.991 122.183 120.200 -0.012 0.000 2.265 195 E HA -0.261 4.089 4.350 -0.001 0.000 0.196 195 E C 1.060 177.697 176.600 0.062 0.000 0.996 195 E CA 1.727 58.002 56.400 -0.208 0.000 0.832 195 E CB -0.286 28.983 29.700 -0.717 0.000 0.756 195 E HN 0.835 nan 8.360 nan 0.000 0.491 196 Q N 0.676 120.546 119.800 0.117 0.000 2.269 196 Q HA 0.020 4.359 4.340 -0.001 0.000 0.201 196 Q C 0.710 176.797 176.000 0.145 0.000 0.946 196 Q CA 1.611 57.488 55.803 0.123 0.000 0.877 196 Q CB 0.467 29.217 28.738 0.019 0.000 0.963 196 Q HN 0.440 nan 8.270 nan 0.000 0.472 197 T N -3.104 111.557 114.554 0.178 0.000 3.658 197 T HA 0.285 4.635 4.350 -0.001 0.000 0.245 197 T C -2.360 172.417 174.700 0.128 0.000 1.292 197 T CA -1.294 60.897 62.100 0.151 0.000 1.598 197 T CB 1.010 69.993 68.868 0.191 0.000 0.861 197 T HN -0.027 nan 8.240 nan 0.000 0.663 198 P HA 0.149 nan 4.420 nan 0.000 0.230 198 P C 1.671 179.001 177.300 0.049 0.000 1.168 198 P CA -0.041 63.123 63.100 0.106 0.000 0.793 198 P CB 0.313 32.114 31.700 0.170 0.000 0.851 199 L N 0.710 121.949 121.223 0.027 0.000 1.978 199 L HA -0.191 4.149 4.340 -0.001 0.000 0.218 199 L C 2.809 179.723 176.870 0.073 0.000 1.075 199 L CA 2.901 57.769 54.840 0.046 0.000 0.767 199 L CB -2.270 39.817 42.059 0.046 0.000 0.890 199 L HN 0.122 nan 8.230 nan 0.000 0.434 200 T N -2.387 112.190 114.554 0.040 0.000 2.833 200 T HA -0.085 4.265 4.350 -0.001 0.000 0.269 200 T C 1.919 176.529 174.700 -0.150 0.000 1.054 200 T CA 0.910 63.008 62.100 -0.003 0.000 1.135 200 T CB -0.375 68.487 68.868 -0.011 0.000 0.869 200 T HN 0.352 nan 8.240 nan 0.000 0.466 201 A N 1.759 124.431 122.820 -0.247 0.000 1.898 201 A HA 0.189 4.509 4.320 -0.001 0.000 0.216 201 A C 2.430 179.761 177.584 -0.422 0.000 1.181 201 A CA 1.178 52.834 52.037 -0.635 0.000 0.620 201 A CB -0.822 17.951 19.000 -0.378 0.000 0.819 201 A HN 0.540 nan 8.150 nan 0.000 0.442 202 L N -1.674 119.491 121.223 -0.096 0.000 2.093 202 L HA -0.174 4.165 4.340 -0.001 0.000 0.208 202 L C 2.610 179.483 176.870 0.005 0.000 1.085 202 L CA 1.721 56.607 54.840 0.078 0.000 0.755 202 L CB -0.752 41.418 42.059 0.185 0.000 0.904 202 L HN 0.620 nan 8.230 nan 0.000 0.435 203 H N -0.079 118.939 119.070 -0.087 0.000 2.387 203 H HA -0.181 4.375 4.556 -0.001 0.000 0.299 203 H C 2.295 177.438 175.328 -0.308 0.000 1.099 203 H CA 1.582 57.531 56.048 -0.165 0.000 1.315 203 H CB 0.176 29.930 29.762 -0.015 0.000 1.380 203 H HN 0.057 nan 8.280 nan 0.000 0.513 204 M N -0.152 119.282 119.600 -0.277 0.000 2.267 204 M HA -0.073 4.406 4.480 -0.001 0.000 0.263 204 M C 2.564 178.600 176.300 -0.439 0.000 1.063 204 M CA 1.229 56.338 55.300 -0.318 0.000 1.090 204 M CB -1.356 30.995 32.600 -0.415 0.000 1.392 204 M HN 0.536 nan 8.290 nan 0.000 0.422 205 G N 0.471 108.903 108.800 -0.612 0.000 2.446 205 G HA2 -0.258 3.702 3.960 -0.001 0.000 0.217 205 G HA3 -0.258 3.702 3.960 -0.001 0.000 0.217 205 G C 1.692 176.055 174.900 -0.895 0.000 1.168 205 G CA 1.684 46.026 45.100 -1.263 0.000 0.771 205 G HN 0.594 nan 8.290 nan 0.000 0.551 206 S N 0.531 115.879 115.700 -0.586 0.000 2.399 206 S HA 0.025 4.494 4.470 -0.001 0.000 0.231 206 S C 2.339 176.789 174.600 -0.250 0.000 1.022 206 S CA 1.143 59.115 58.200 -0.380 0.000 0.983 206 S CB -0.358 62.350 63.200 -0.820 0.000 0.803 206 S HN 0.307 nan 8.310 nan 0.000 0.480 207 L N 0.433 121.473 121.223 -0.305 0.000 2.156 207 L HA 0.114 4.454 4.340 -0.001 0.000 0.208 207 L C 2.518 179.380 176.870 -0.014 0.000 1.095 207 L CA 0.911 55.682 54.840 -0.115 0.000 0.770 207 L CB -0.561 41.452 42.059 -0.077 0.000 0.914 207 L HN 0.312 nan 8.230 nan 0.000 0.439 208 I N 0.080 120.596 120.570 -0.090 0.000 2.315 208 I HA -0.269 3.901 4.170 -0.001 0.000 0.248 208 I C 2.688 178.915 176.117 0.185 0.000 1.117 208 I CA 1.235 62.527 61.300 -0.013 0.000 1.404 208 I CB -0.190 37.684 38.000 -0.210 0.000 1.071 208 I HN 0.234 nan 8.210 nan 0.000 0.419 209 K N 1.158 121.639 120.400 0.134 0.000 2.103 209 K HA -0.219 4.101 4.320 -0.001 0.000 0.204 209 K C 2.100 178.791 176.600 0.152 0.000 1.052 209 K CA 1.378 57.784 56.287 0.198 0.000 0.945 209 K CB 0.002 32.644 32.500 0.236 0.000 0.722 209 K HN 0.244 nan 8.250 nan 0.000 0.443 210 E N -0.026 120.243 120.200 0.114 0.000 2.150 210 E HA -0.147 4.202 4.350 -0.001 0.000 0.193 210 E C 1.617 178.283 176.600 0.111 0.000 0.985 210 E CA 0.858 57.317 56.400 0.099 0.000 0.814 210 E CB -0.060 29.684 29.700 0.073 0.000 0.752 210 E HN 0.415 nan 8.360 nan 0.000 0.466 211 A N 0.220 123.138 122.820 0.163 0.000 2.067 211 A HA 0.060 4.379 4.320 -0.001 0.000 0.219 211 A C 1.878 179.499 177.584 0.062 0.000 1.158 211 A CA 1.415 53.549 52.037 0.162 0.000 0.661 211 A CB -0.464 18.740 19.000 0.340 0.000 0.801 211 A HN 0.540 nan 8.150 nan 0.000 0.452 212 G N -2.920 105.938 108.800 0.096 0.000 2.154 212 G HA2 -0.153 3.807 3.960 -0.001 0.000 0.186 212 G HA3 -0.153 3.807 3.960 -0.001 0.000 0.186 212 G C -0.065 174.816 174.900 -0.032 0.000 1.000 212 G CA -0.229 44.879 45.100 0.012 0.000 0.664 212 G HN 0.259 nan 8.290 nan 0.000 0.513 213 F N 1.556 121.517 119.950 0.019 0.000 2.529 213 F HA 0.426 4.953 4.527 -0.001 0.000 0.365 213 F C -1.247 174.509 175.800 -0.074 0.000 1.102 213 F CA -1.571 56.399 58.000 -0.050 0.000 1.271 213 F CB 0.456 39.372 39.000 -0.140 0.000 1.120 213 F HN -0.110 nan 8.300 nan 0.000 0.579 214 P HA 0.015 nan 4.420 nan 0.000 0.266 214 P C -2.402 174.874 177.300 -0.041 0.000 1.195 214 P CA -0.801 62.311 63.100 0.021 0.000 0.768 214 P CB -0.078 31.663 31.700 0.069 0.000 0.838 215 P HA -0.048 nan 4.420 nan 0.000 0.265 215 P C 0.824 178.052 177.300 -0.120 0.000 1.193 215 P CA 0.981 64.019 63.100 -0.103 0.000 0.765 215 P CB 0.355 32.000 31.700 -0.093 0.000 0.823 216 G N 1.736 110.434 108.800 -0.170 0.000 2.234 216 G HA2 -0.296 3.664 3.960 -0.001 0.000 0.235 216 G HA3 -0.296 3.664 3.960 -0.001 0.000 0.235 216 G C 0.866 175.666 174.900 -0.166 0.000 0.997 216 G CA 0.149 45.161 45.100 -0.148 0.000 0.623 216 G HN 0.377 nan 8.290 nan 0.000 0.514 217 V N 0.048 119.813 119.914 -0.248 0.000 2.358 217 V HA 0.091 4.211 4.120 -0.001 0.000 0.246 217 V C 1.416 177.336 176.094 -0.289 0.000 1.047 217 V CA 1.997 64.045 62.300 -0.420 0.000 1.035 217 V CB 0.104 31.443 31.823 -0.806 0.000 0.658 217 V HN 0.403 nan 8.190 nan 0.000 0.452 218 V N 1.578 121.378 119.914 -0.189 0.000 2.483 218 V HA 0.479 4.599 4.120 -0.001 0.000 0.297 218 V C -0.820 175.310 176.094 0.061 0.000 1.027 218 V CA -0.774 61.469 62.300 -0.096 0.000 0.855 218 V CB 1.742 33.492 31.823 -0.121 0.000 0.995 218 V HN 0.416 nan 8.190 nan 0.000 0.424 219 N N 5.231 123.953 118.700 0.035 0.000 2.296 219 N HA 0.646 5.386 4.740 -0.001 0.000 0.294 219 N C -1.186 174.402 175.510 0.129 0.000 1.033 219 N CA -0.385 52.702 53.050 0.062 0.000 0.839 219 N CB 3.022 41.470 38.487 -0.066 0.000 1.395 219 N HN 0.511 nan 8.380 nan 0.000 0.479 220 I N 1.420 122.123 120.570 0.222 0.000 2.389 220 I HA 0.332 4.501 4.170 -0.001 0.000 0.288 220 I C -0.413 175.817 176.117 0.189 0.000 0.999 220 I CA -0.949 60.484 61.300 0.222 0.000 1.129 220 I CB 1.951 40.106 38.000 0.258 0.000 1.288 220 I HN 0.037 nan 8.210 nan 0.000 0.444 221 V N 8.066 128.072 119.914 0.152 0.000 2.305 221 V HA 0.304 4.424 4.120 -0.001 0.000 0.275 221 V C -2.004 174.182 176.094 0.153 0.000 1.020 221 V CA -1.490 60.892 62.300 0.137 0.000 0.811 221 V CB 1.081 32.955 31.823 0.084 0.000 1.031 221 V HN 0.584 nan 8.190 nan 0.000 0.439 222 P HA 0.555 nan 4.420 nan 0.000 0.272 222 P C 0.233 177.629 177.300 0.160 0.000 1.240 222 P CA 0.549 63.786 63.100 0.228 0.000 0.791 222 P CB 1.969 33.865 31.700 0.327 0.000 0.978 223 G N -0.189 108.554 108.800 -0.094 0.000 2.357 223 G HA2 0.136 4.096 3.960 -0.001 0.000 0.289 223 G HA3 0.136 4.096 3.960 -0.001 0.000 0.289 223 G C -1.751 172.780 174.900 -0.616 0.000 1.302 223 G CA -0.851 43.966 45.100 -0.471 0.000 0.936 223 G HN 0.332 nan 8.290 nan 0.000 0.513 224 Y N 0.130 120.267 120.300 -0.271 0.000 2.334 224 Y HA 0.492 5.042 4.550 -0.001 0.000 0.325 224 Y C 1.874 177.745 175.900 -0.048 0.000 1.308 224 Y CA 0.918 58.920 58.100 -0.164 0.000 1.389 224 Y CB 1.082 39.454 38.460 -0.147 0.000 1.328 224 Y HN 0.732 nan 8.280 nan 0.000 0.532 225 G N 0.314 109.220 108.800 0.178 0.000 2.424 225 G HA2 -0.112 3.848 3.960 -0.001 0.000 0.214 225 G HA3 -0.112 3.848 3.960 -0.001 0.000 0.214 225 G C -0.950 174.005 174.900 0.091 0.000 1.202 225 G CA 0.433 45.610 45.100 0.129 0.000 0.793 225 G HN 0.521 nan 8.290 nan 0.000 0.534 226 P HA -0.020 nan 4.420 nan 0.000 0.226 226 P C 1.706 179.029 177.300 0.039 0.000 1.146 226 P CA 1.934 65.056 63.100 0.037 0.000 0.773 226 P CB 0.083 31.792 31.700 0.016 0.000 0.772 227 T N -3.921 110.673 114.554 0.067 0.000 3.535 227 T HA 0.271 4.620 4.350 -0.001 0.000 0.223 227 T C 1.951 176.691 174.700 0.066 0.000 0.933 227 T CA 0.554 62.693 62.100 0.065 0.000 1.445 227 T CB -1.116 67.805 68.868 0.088 0.000 1.286 227 T HN -0.117 nan 8.240 nan 0.000 0.436 228 A N 1.670 124.535 122.820 0.075 0.000 1.898 228 A HA 0.275 4.595 4.320 -0.001 0.000 0.216 228 A C 2.604 180.229 177.584 0.067 0.000 1.181 228 A CA 1.860 53.938 52.037 0.068 0.000 0.620 228 A CB -1.705 17.332 19.000 0.061 0.000 0.819 228 A HN 0.684 nan 8.150 nan 0.000 0.442 229 G N -0.458 108.385 108.800 0.072 0.000 2.421 229 G HA2 0.007 3.967 3.960 -0.001 0.000 0.216 229 G HA3 0.007 3.967 3.960 -0.001 0.000 0.216 229 G C 1.745 176.672 174.900 0.045 0.000 1.171 229 G CA 1.410 46.554 45.100 0.074 0.000 0.775 229 G HN 0.808 nan 8.290 nan 0.000 0.543 230 A N 1.026 123.866 122.820 0.032 0.000 1.972 230 A HA 0.307 4.627 4.320 -0.001 0.000 0.219 230 A C 2.743 180.344 177.584 0.028 0.000 1.169 230 A CA 2.064 54.107 52.037 0.011 0.000 0.635 230 A CB -0.598 18.404 19.000 0.004 0.000 0.810 230 A HN 0.771 nan 8.150 nan 0.000 0.446 231 A N -0.228 122.622 122.820 0.051 0.000 2.015 231 A HA -0.001 4.319 4.320 -0.001 0.000 0.219 231 A C 2.052 179.709 177.584 0.121 0.000 1.163 231 A CA 1.367 53.452 52.037 0.080 0.000 0.646 231 A CB -0.474 18.581 19.000 0.093 0.000 0.806 231 A HN 0.514 nan 8.150 nan 0.000 0.448 232 I N 0.274 120.894 120.570 0.084 0.000 2.277 232 I HA -0.187 3.983 4.170 -0.001 0.000 0.243 232 I C 2.843 179.001 176.117 0.069 0.000 1.094 232 I CA 1.413 62.757 61.300 0.073 0.000 1.393 232 I CB -0.298 37.730 38.000 0.046 0.000 1.078 232 I HN 0.472 nan 8.210 nan 0.000 0.417 233 S N 0.336 116.057 115.700 0.035 0.000 2.419 233 S HA -0.137 4.332 4.470 -0.001 0.000 0.233 233 S C 1.820 176.426 174.600 0.010 0.000 1.016 233 S CA 1.235 59.438 58.200 0.004 0.000 0.974 233 S CB -0.564 62.608 63.200 -0.045 0.000 0.786 233 S HN 0.514 nan 8.310 nan 0.000 0.492 234 S N -0.152 115.561 115.700 0.023 0.000 2.557 234 S HA 0.214 4.684 4.470 -0.001 0.000 0.223 234 S C 0.381 174.988 174.600 0.012 0.000 0.969 234 S CA -0.710 57.492 58.200 0.004 0.000 0.927 234 S CB -0.613 62.576 63.200 -0.017 0.000 0.806 234 S HN 0.609 nan 8.310 nan 0.000 0.489 235 H N 1.952 121.012 119.070 -0.016 0.000 2.848 235 H HA 0.181 4.737 4.556 -0.001 0.000 0.341 235 H C 0.962 176.281 175.328 -0.015 0.000 1.060 235 H CA 0.280 56.321 56.048 -0.012 0.000 1.444 235 H CB 0.762 30.518 29.762 -0.010 0.000 1.446 235 H HN 0.197 nan 8.280 nan 0.000 0.583 236 M N 2.926 122.439 119.600 -0.146 0.000 2.595 236 M HA -0.063 4.417 4.480 -0.001 0.000 0.248 236 M C 0.679 177.045 176.300 0.110 0.000 1.119 236 M CA 0.795 56.083 55.300 -0.020 0.000 1.079 236 M CB -0.546 32.000 32.600 -0.091 0.000 1.472 236 M HN 0.505 nan 8.290 nan 0.000 0.501 237 D N -0.045 120.568 120.400 0.355 0.000 2.535 237 D HA 0.152 4.792 4.640 -0.001 0.000 0.229 237 D C -0.698 175.668 176.300 0.109 0.000 1.238 237 D CA 0.116 54.248 54.000 0.220 0.000 0.824 237 D CB 0.794 41.730 40.800 0.226 0.000 1.045 237 D HN -0.114 nan 8.370 nan 0.000 0.500 238 V N 1.667 121.647 119.914 0.110 0.000 2.370 238 V HA 0.182 4.302 4.120 -0.001 0.000 0.279 238 V C 0.749 176.838 176.094 -0.009 0.000 1.029 238 V CA -0.525 61.774 62.300 -0.002 0.000 0.870 238 V CB 1.753 33.574 31.823 -0.003 0.000 0.984 238 V HN 0.080 nan 8.190 nan 0.000 0.451 239 D N 3.355 123.725 120.400 -0.050 0.000 2.317 239 D HA 0.022 4.662 4.640 -0.001 0.000 0.211 239 D C 0.699 176.964 176.300 -0.058 0.000 0.966 239 D CA 0.866 54.833 54.000 -0.056 0.000 0.876 239 D CB 0.705 41.449 40.800 -0.093 0.000 0.927 239 D HN 0.524 nan 8.370 nan 0.000 0.519 240 K N 0.224 120.592 120.400 -0.054 0.000 2.572 240 K HA 0.331 4.651 4.320 -0.001 0.000 0.263 240 K C -2.150 174.437 176.600 -0.022 0.000 0.932 240 K CA -0.609 55.645 56.287 -0.054 0.000 0.838 240 K CB 2.870 35.316 32.500 -0.091 0.000 1.366 240 K HN -0.179 nan 8.250 nan 0.000 0.425 241 V N 2.679 122.585 119.914 -0.013 0.000 2.487 241 V HA 0.833 4.952 4.120 -0.001 0.000 0.298 241 V C -1.270 174.856 176.094 0.053 0.000 1.028 241 V CA -0.247 62.070 62.300 0.028 0.000 0.860 241 V CB 1.281 33.117 31.823 0.023 0.000 0.991 241 V HN 0.872 nan 8.190 nan 0.000 0.427 242 A N 6.879 129.762 122.820 0.105 0.000 2.303 242 A HA 0.863 5.182 4.320 -0.001 0.000 0.320 242 A C -1.231 176.487 177.584 0.223 0.000 1.192 242 A CA -0.464 51.658 52.037 0.141 0.000 0.821 242 A CB 0.881 19.990 19.000 0.182 0.000 1.188 242 A HN 1.181 nan 8.150 nan 0.000 0.492 243 F N 1.718 121.696 119.950 0.047 0.000 2.565 243 F HA 0.729 5.255 4.527 -0.001 0.000 0.313 243 F C -0.447 175.387 175.800 0.057 0.000 1.091 243 F CA -0.067 57.961 58.000 0.046 0.000 0.915 243 F CB 2.439 41.456 39.000 0.028 0.000 1.208 243 F HN 0.427 nan 8.300 nan 0.000 0.453 244 T N 3.970 117.975 114.554 -0.914 0.000 2.937 244 T HA 0.764 5.114 4.350 -0.001 0.000 0.297 244 T C -0.273 173.759 174.700 -1.114 0.000 0.991 244 T CA -0.221 61.468 62.100 -0.685 0.000 0.990 244 T CB 1.208 69.903 68.868 -0.288 0.000 0.991 244 T HN 1.139 nan 8.240 nan 0.000 0.440 245 G N 1.989 110.340 108.800 -0.750 0.000 2.512 245 G HA2 0.450 4.410 3.960 -0.001 0.000 0.181 245 G HA3 0.450 4.410 3.960 -0.001 0.000 0.181 245 G C -0.683 174.179 174.900 -0.063 0.000 1.173 245 G CA -0.217 44.620 45.100 -0.439 0.000 0.988 245 G HN 0.958 nan 8.290 nan 0.000 0.485 246 S N -0.255 115.510 115.700 0.108 0.000 2.592 246 S HA 0.428 4.898 4.470 -0.001 0.000 0.271 246 S C 1.632 176.357 174.600 0.208 0.000 1.326 246 S CA 0.995 59.259 58.200 0.105 0.000 1.024 246 S CB 1.324 64.571 63.200 0.079 0.000 0.921 246 S HN 1.707 nan 8.310 nan 0.000 0.527 247 T N -1.450 113.202 114.554 0.163 0.000 2.915 247 T HA -0.135 4.215 4.350 -0.001 0.000 0.269 247 T C 1.409 176.142 174.700 0.055 0.000 1.071 247 T CA 1.191 63.369 62.100 0.131 0.000 1.132 247 T CB -0.592 68.341 68.868 0.108 0.000 0.878 247 T HN 0.816 nan 8.240 nan 0.000 0.479 248 E N 0.836 121.066 120.200 0.050 0.000 2.051 248 E HA -0.125 4.225 4.350 -0.001 0.000 0.192 248 E C 2.067 178.653 176.600 -0.023 0.000 0.991 248 E CA 1.340 57.743 56.400 0.006 0.000 0.799 248 E CB -0.144 29.567 29.700 0.019 0.000 0.748 248 E HN 0.456 nan 8.360 nan 0.000 0.449 249 V N 0.660 120.573 119.914 -0.002 0.000 2.548 249 V HA -0.090 4.029 4.120 -0.001 0.000 0.249 249 V C 2.434 178.331 176.094 -0.328 0.000 1.055 249 V CA 1.533 63.755 62.300 -0.129 0.000 1.065 249 V CB -0.723 31.069 31.823 -0.051 0.000 0.681 249 V HN 0.494 nan 8.190 nan 0.000 0.462 250 G N 0.127 108.818 108.800 -0.182 0.000 2.469 250 G HA2 -0.273 3.687 3.960 -0.001 0.000 0.219 250 G HA3 -0.273 3.687 3.960 -0.001 0.000 0.219 250 G C 1.665 176.471 174.900 -0.158 0.000 1.150 250 G CA 0.945 45.938 45.100 -0.178 0.000 0.763 250 G HN 0.465 nan 8.290 nan 0.000 0.561 251 K N -0.147 120.188 120.400 -0.109 0.000 2.026 251 K HA 0.039 4.358 4.320 -0.001 0.000 0.208 251 K C 2.532 179.061 176.600 -0.119 0.000 1.048 251 K CA 0.925 57.151 56.287 -0.102 0.000 0.929 251 K CB -0.319 32.127 32.500 -0.091 0.000 0.713 251 K HN 0.296 nan 8.250 nan 0.000 0.439 252 L N 0.945 122.084 121.223 -0.140 0.000 2.083 252 L HA -0.198 4.142 4.340 -0.001 0.000 0.209 252 L C 2.334 179.109 176.870 -0.157 0.000 1.083 252 L CA 0.643 55.402 54.840 -0.134 0.000 0.752 252 L CB -0.509 41.472 42.059 -0.130 0.000 0.899 252 L HN 0.167 nan 8.230 nan 0.000 0.433 253 I N 0.377 120.804 120.570 -0.237 0.000 2.142 253 I HA -0.299 3.870 4.170 -0.001 0.000 0.240 253 I C 2.584 178.620 176.117 -0.134 0.000 1.078 253 I CA 1.600 62.764 61.300 -0.228 0.000 1.343 253 I CB -0.999 36.787 38.000 -0.357 0.000 1.046 253 I HN 0.336 nan 8.210 nan 0.000 0.405 254 K N 1.012 121.342 120.400 -0.117 0.000 2.097 254 K HA -0.192 4.128 4.320 -0.001 0.000 0.206 254 K C 1.957 178.515 176.600 -0.071 0.000 1.049 254 K CA 1.410 57.649 56.287 -0.079 0.000 0.933 254 K CB 0.095 32.554 32.500 -0.068 0.000 0.717 254 K HN 0.371 nan 8.250 nan 0.000 0.442 255 E N 0.003 120.157 120.200 -0.077 0.000 2.047 255 E HA -0.176 4.174 4.350 -0.001 0.000 0.191 255 E C 2.023 178.588 176.600 -0.058 0.000 0.987 255 E CA 1.000 57.361 56.400 -0.065 0.000 0.799 255 E CB -0.138 29.522 29.700 -0.067 0.000 0.752 255 E HN 0.390 nan 8.360 nan 0.000 0.449 256 A N 1.720 124.501 122.820 -0.065 0.000 1.908 256 A HA -0.172 4.147 4.320 -0.001 0.000 0.218 256 A C 2.428 179.986 177.584 -0.043 0.000 1.181 256 A CA 1.837 53.842 52.037 -0.053 0.000 0.627 256 A CB -0.704 18.260 19.000 -0.059 0.000 0.818 256 A HN 0.297 nan 8.150 nan 0.000 0.445 257 A N -0.701 122.091 122.820 -0.047 0.000 1.972 257 A HA 0.128 4.448 4.320 -0.001 0.000 0.219 257 A C 2.347 179.909 177.584 -0.036 0.000 1.169 257 A CA 1.937 53.952 52.037 -0.037 0.000 0.635 257 A CB -1.193 17.782 19.000 -0.041 0.000 0.810 257 A HN 0.704 nan 8.150 nan 0.000 0.446 258 G N -0.366 108.410 108.800 -0.040 0.000 2.396 258 G HA2 -0.148 3.812 3.960 -0.001 0.000 0.214 258 G HA3 -0.148 3.812 3.960 -0.001 0.000 0.214 258 G C 1.594 176.473 174.900 -0.034 0.000 1.166 258 G CA 0.822 45.900 45.100 -0.037 0.000 0.793 258 G HN 0.561 nan 8.290 nan 0.000 0.533 259 K N 0.763 121.142 120.400 -0.036 0.000 2.362 259 K HA -0.019 4.301 4.320 -0.001 0.000 0.200 259 K C 2.551 179.132 176.600 -0.032 0.000 1.046 259 K CA 1.299 57.566 56.287 -0.034 0.000 0.952 259 K CB 0.093 32.571 32.500 -0.036 0.000 0.753 259 K HN 0.497 nan 8.250 nan 0.000 0.466 260 S N 1.077 116.759 115.700 -0.031 0.000 2.860 260 S HA -0.035 4.435 4.470 -0.001 0.000 0.181 260 S C 1.373 175.958 174.600 -0.025 0.000 0.763 260 S CA 0.208 58.389 58.200 -0.031 0.000 0.829 260 S CB -0.332 62.849 63.200 -0.032 0.000 0.793 260 S HN 0.259 nan 8.310 nan 0.000 0.614 261 N N 1.355 120.044 118.700 -0.018 0.000 2.184 261 N HA 0.266 5.006 4.740 -0.001 0.000 0.206 261 N C 0.426 175.926 175.510 -0.016 0.000 1.151 261 N CA 0.151 53.194 53.050 -0.012 0.000 0.878 261 N CB -0.351 38.137 38.487 0.002 0.000 1.014 261 N HN 0.564 nan 8.380 nan 0.000 0.512 262 L N 0.053 121.263 121.223 -0.022 0.000 3.898 262 L HA -0.264 4.076 4.340 -0.001 0.000 0.407 262 L C -0.241 176.612 176.870 -0.028 0.000 1.207 262 L CA 0.485 55.310 54.840 -0.026 0.000 0.931 262 L CB -1.654 40.390 42.059 -0.025 0.000 2.014 262 L HN 0.450 nan 8.230 nan 0.000 0.858 263 K N -0.106 120.278 120.400 -0.026 0.000 2.380 263 K HA 0.425 4.744 4.320 -0.001 0.000 0.267 263 K C 0.439 177.013 176.600 -0.043 0.000 0.990 263 K CA -0.705 55.563 56.287 -0.031 0.000 0.946 263 K CB 0.506 32.993 32.500 -0.021 0.000 0.937 263 K HN -0.044 nan 8.250 nan 0.000 0.491 264 R N 0.871 121.337 120.500 -0.057 0.000 2.679 264 R HA 0.184 4.523 4.340 -0.001 0.000 0.268 264 R C -0.560 175.700 176.300 -0.068 0.000 1.044 264 R CA -0.272 55.785 56.100 -0.073 0.000 1.105 264 R CB 0.603 30.841 30.300 -0.103 0.000 0.989 264 R HN 0.472 nan 8.270 nan 0.000 0.447 265 V N 1.475 121.350 119.914 -0.065 0.000 2.638 265 V HA 0.511 4.631 4.120 -0.001 0.000 0.306 265 V C -0.793 175.276 176.094 -0.043 0.000 1.052 265 V CA -0.762 61.511 62.300 -0.045 0.000 0.885 265 V CB 2.023 33.825 31.823 -0.035 0.000 0.999 265 V HN 0.931 nan 8.190 nan 0.000 0.424 266 S N 5.640 121.329 115.700 -0.019 0.000 2.521 266 S HA 0.908 5.378 4.470 -0.001 0.000 0.295 266 S C -1.172 173.477 174.600 0.083 0.000 1.098 266 S CA -0.725 57.473 58.200 -0.003 0.000 0.999 266 S CB 1.622 64.789 63.200 -0.055 0.000 1.034 266 S HN 0.520 nan 8.310 nan 0.000 0.483 267 L N 1.939 123.221 121.223 0.097 0.000 2.401 267 L HA 0.655 4.995 4.340 -0.001 0.000 0.266 267 L C -0.699 176.255 176.870 0.139 0.000 0.991 267 L CA -0.650 54.294 54.840 0.173 0.000 0.818 267 L CB 2.234 44.396 42.059 0.172 0.000 1.321 267 L HN 0.642 nan 8.230 nan 0.000 0.413 268 E N 4.359 124.643 120.200 0.141 0.000 2.402 268 E HA 0.485 4.835 4.350 -0.001 0.000 0.244 268 E C -0.940 175.715 176.600 0.092 0.000 0.945 268 E CA -0.208 56.265 56.400 0.120 0.000 0.774 268 E CB 2.185 31.978 29.700 0.155 0.000 1.296 268 E HN 0.453 nan 8.360 nan 0.000 0.414 269 L N 0.073 121.374 121.223 0.129 0.000 2.687 269 L HA 0.622 4.962 4.340 -0.001 0.000 0.252 269 L C 1.479 178.425 176.870 0.126 0.000 1.115 269 L CA -0.958 53.967 54.840 0.142 0.000 0.893 269 L CB 0.275 42.457 42.059 0.205 0.000 1.670 269 L HN 0.448 nan 8.230 nan 0.000 0.531 270 G N -1.396 107.481 108.800 0.129 0.000 2.441 270 G HA2 0.488 4.448 3.960 -0.001 0.000 0.258 270 G HA3 0.488 4.448 3.960 -0.001 0.000 0.258 270 G C -0.228 174.611 174.900 -0.101 0.000 1.487 270 G CA 0.353 45.460 45.100 0.012 0.000 1.058 270 G HN 0.887 nan 8.290 nan 0.000 0.552 271 G N -2.481 105.996 108.800 -0.539 0.000 2.488 271 G HA2 0.486 4.445 3.960 -0.001 0.000 0.301 271 G HA3 0.486 4.445 3.960 -0.001 0.000 0.301 271 G C -1.455 172.971 174.900 -0.789 0.000 1.339 271 G CA -0.262 44.421 45.100 -0.695 0.000 0.803 271 G HN 0.647 nan 8.290 nan 0.000 0.482 272 K N 0.469 120.675 120.400 -0.323 0.000 3.429 272 K HA 0.413 4.733 4.320 -0.001 0.000 0.166 272 K C -0.234 176.408 176.600 0.070 0.000 1.079 272 K CA -0.321 55.916 56.287 -0.083 0.000 0.750 272 K CB 0.167 32.701 32.500 0.057 0.000 0.883 272 K HN 0.481 nan 8.250 nan 0.000 0.549 273 S N 3.950 119.712 115.700 0.104 0.000 2.515 273 S HA 0.127 4.597 4.470 -0.001 0.000 0.285 273 S C -2.230 172.505 174.600 0.225 0.000 1.265 273 S CA -0.513 57.809 58.200 0.202 0.000 1.079 273 S CB 0.173 63.576 63.200 0.339 0.000 0.877 273 S HN 0.383 nan 8.310 nan 0.000 0.493 274 P HA 0.261 nan 4.420 nan 0.000 0.282 274 P C -0.885 176.599 177.300 0.307 0.000 1.249 274 P CA -0.575 62.711 63.100 0.309 0.000 0.806 274 P CB 0.939 32.830 31.700 0.318 0.000 0.984 275 C N 5.549 125.023 119.300 0.291 0.000 2.455 275 C HA 0.484 4.944 4.460 -0.001 0.000 0.321 275 C C 0.034 175.176 174.990 0.253 0.000 1.102 275 C CA -0.667 58.522 59.018 0.285 0.000 1.413 275 C CB -1.482 26.342 27.740 0.140 0.000 1.952 275 C HN 0.440 nan 8.230 nan 0.000 0.428 276 I N 5.988 126.674 120.570 0.193 0.000 2.352 276 I HA 0.354 4.523 4.170 -0.001 0.000 0.290 276 I C -0.200 175.939 176.117 0.036 0.000 1.036 276 I CA -0.054 61.231 61.300 -0.024 0.000 1.336 276 I CB 1.176 38.966 38.000 -0.350 0.000 1.407 276 I HN 0.259 nan 8.210 nan 0.000 0.497 277 V N 7.385 127.307 119.914 0.014 0.000 2.350 277 V HA 0.360 4.480 4.120 -0.001 0.000 0.285 277 V C -0.176 175.955 176.094 0.062 0.000 1.014 277 V CA -0.560 61.798 62.300 0.098 0.000 0.831 277 V CB 0.897 32.668 31.823 -0.087 0.000 1.000 277 V HN 0.362 nan 8.190 nan 0.000 0.433 278 F N 2.049 122.212 119.950 0.355 0.000 2.371 278 F HA 0.537 5.063 4.527 -0.001 0.000 0.329 278 F C 1.610 177.525 175.800 0.192 0.000 1.107 278 F CA 0.038 58.220 58.000 0.303 0.000 1.137 278 F CB 1.277 40.436 39.000 0.265 0.000 1.214 278 F HN 0.530 nan 8.300 nan 0.000 0.536 279 A N 0.850 123.857 122.820 0.310 0.000 1.986 279 A HA -0.234 4.086 4.320 -0.001 0.000 0.220 279 A C 1.539 179.244 177.584 0.203 0.000 1.171 279 A CA 1.980 54.135 52.037 0.196 0.000 0.640 279 A CB -1.084 17.992 19.000 0.128 0.000 0.811 279 A HN 0.822 nan 8.150 nan 0.000 0.451 280 D N -0.333 120.203 120.400 0.227 0.000 2.336 280 D HA 0.399 5.039 4.640 -0.001 0.000 0.229 280 D C 0.584 177.006 176.300 0.203 0.000 1.061 280 D CA 0.493 54.598 54.000 0.176 0.000 0.875 280 D CB -0.408 40.469 40.800 0.128 0.000 0.904 280 D HN 0.442 nan 8.370 nan 0.000 0.525 281 A N 0.185 123.166 122.820 0.268 0.000 2.271 281 A HA 0.269 4.588 4.320 -0.001 0.000 0.288 281 A C 0.145 177.875 177.584 0.244 0.000 1.094 281 A CA -0.661 51.554 52.037 0.296 0.000 0.828 281 A CB 0.410 19.659 19.000 0.416 0.000 1.091 281 A HN 0.174 nan 8.150 nan 0.000 0.493 282 D N 1.273 121.822 120.400 0.249 0.000 2.342 282 D HA 0.133 4.773 4.640 -0.001 0.000 0.260 282 D C 1.057 177.469 176.300 0.187 0.000 1.278 282 D CA -0.006 54.111 54.000 0.194 0.000 0.910 282 D CB 0.430 41.350 40.800 0.200 0.000 1.079 282 D HN 0.463 nan 8.370 nan 0.000 0.496 283 L N 3.399 124.702 121.223 0.133 0.000 2.012 283 L HA -0.198 4.142 4.340 -0.001 0.000 0.210 283 L C 1.966 178.820 176.870 -0.027 0.000 1.073 283 L CA 0.947 55.835 54.840 0.081 0.000 0.748 283 L CB -0.324 41.760 42.059 0.042 0.000 0.891 283 L HN 0.397 nan 8.230 nan 0.000 0.431 284 D N 0.039 120.428 120.400 -0.018 0.000 2.104 284 D HA -0.213 4.427 4.640 -0.001 0.000 0.194 284 D C 1.893 178.177 176.300 -0.025 0.000 0.994 284 D CA 1.646 55.611 54.000 -0.058 0.000 0.830 284 D CB -0.352 40.430 40.800 -0.030 0.000 0.959 284 D HN 0.290 nan 8.370 nan 0.000 0.452 285 N N 0.899 119.651 118.700 0.085 0.000 2.069 285 N HA -0.167 4.573 4.740 -0.001 0.000 0.191 285 N C 1.681 177.335 175.510 0.239 0.000 1.031 285 N CA 2.061 55.244 53.050 0.222 0.000 0.852 285 N CB -0.213 38.490 38.487 0.360 0.000 1.018 285 N HN 0.092 nan 8.380 nan 0.000 0.423 286 A N -0.079 122.788 122.820 0.078 0.000 1.883 286 A HA -0.094 4.225 4.320 -0.001 0.000 0.217 286 A C 2.442 179.923 177.584 -0.173 0.000 1.186 286 A CA 1.803 53.624 52.037 -0.359 0.000 0.624 286 A CB -0.977 17.927 19.000 -0.160 0.000 0.822 286 A HN 0.193 nan 8.150 nan 0.000 0.444 287 V N -0.038 119.750 119.914 -0.209 0.000 2.343 287 V HA -0.235 3.884 4.120 -0.001 0.000 0.247 287 V C 2.613 178.645 176.094 -0.102 0.000 1.051 287 V CA 2.441 64.536 62.300 -0.341 0.000 1.036 287 V CB -0.727 30.742 31.823 -0.590 0.000 0.654 287 V HN 0.696 nan 8.190 nan 0.000 0.451 288 E N 0.151 120.293 120.200 -0.096 0.000 2.047 288 E HA -0.165 4.185 4.350 -0.001 0.000 0.191 288 E C 1.901 178.496 176.600 -0.008 0.000 0.987 288 E CA 1.554 57.908 56.400 -0.077 0.000 0.799 288 E CB -0.398 29.188 29.700 -0.190 0.000 0.752 288 E HN 0.484 nan 8.360 nan 0.000 0.449 289 F N 0.630 120.621 119.950 0.068 0.000 2.102 289 F HA -0.079 4.448 4.527 -0.001 0.000 0.298 289 F C 2.374 178.207 175.800 0.055 0.000 1.105 289 F CA 1.370 59.447 58.000 0.128 0.000 1.239 289 F CB -1.011 38.182 39.000 0.322 0.000 0.991 289 F HN 0.145 nan 8.300 nan 0.000 0.474 290 A N -1.154 121.760 122.820 0.158 0.000 1.978 290 A HA -0.282 4.038 4.320 -0.001 0.000 0.220 290 A C 1.976 179.632 177.584 0.119 0.000 1.170 290 A CA 2.148 54.208 52.037 0.039 0.000 0.636 290 A CB -1.150 17.897 19.000 0.078 0.000 0.810 290 A HN 0.548 nan 8.150 nan 0.000 0.448 291 H N -0.561 118.575 119.070 0.111 0.000 2.276 291 H HA -0.069 4.487 4.556 -0.001 0.000 0.301 291 H C 2.126 177.619 175.328 0.274 0.000 1.073 291 H CA 1.994 58.167 56.048 0.208 0.000 1.311 291 H CB -0.095 29.730 29.762 0.106 0.000 1.379 291 H HN 0.333 nan 8.280 nan 0.000 0.494 292 Q N -0.070 119.811 119.800 0.136 0.000 2.226 292 Q HA -0.057 4.283 4.340 -0.001 0.000 0.204 292 Q C 2.533 178.608 176.000 0.125 0.000 0.975 292 Q CA 1.130 57.008 55.803 0.126 0.000 0.866 292 Q CB -0.765 28.066 28.738 0.154 0.000 0.915 292 Q HN 0.686 nan 8.270 nan 0.000 0.440 293 G N -0.038 108.807 108.800 0.075 0.000 2.470 293 G HA2 -0.093 3.867 3.960 -0.001 0.000 0.220 293 G HA3 -0.093 3.867 3.960 -0.001 0.000 0.220 293 G C 1.441 176.331 174.900 -0.017 0.000 1.121 293 G CA 1.070 46.174 45.100 0.007 0.000 0.766 293 G HN 0.303 nan 8.290 nan 0.000 0.553 294 V N -1.045 118.817 119.914 -0.086 0.000 2.908 294 V HA 0.259 4.378 4.120 -0.001 0.000 0.240 294 V C 2.001 177.886 176.094 -0.348 0.000 1.117 294 V CA 0.326 62.486 62.300 -0.234 0.000 1.133 294 V CB -0.505 31.085 31.823 -0.390 0.000 0.857 294 V HN 0.220 nan 8.190 nan 0.000 0.478 295 F N -0.872 118.966 119.950 -0.188 0.000 2.710 295 F HA 0.207 4.734 4.527 -0.001 0.000 0.298 295 F C 1.129 176.863 175.800 -0.109 0.000 1.137 295 F CA -0.387 57.470 58.000 -0.237 0.000 1.444 295 F CB -0.382 38.321 39.000 -0.495 0.000 1.111 295 F HN 0.079 nan 8.300 nan 0.000 0.580 296 Y N 1.180 121.504 120.300 0.041 0.000 2.712 296 Y HA -0.032 4.517 4.550 -0.001 0.000 0.333 296 Y C 1.045 177.028 175.900 0.139 0.000 1.225 296 Y CA -0.187 57.978 58.100 0.109 0.000 1.499 296 Y CB -0.308 38.230 38.460 0.130 0.000 1.288 296 Y HN 0.249 nan 8.280 nan 0.000 0.575 297 H N 3.856 122.585 119.070 -0.567 0.000 2.677 297 H HA -0.254 4.301 4.556 -0.001 0.000 0.321 297 H C 0.354 175.555 175.328 -0.213 0.000 1.171 297 H CA 0.758 56.561 56.048 -0.408 0.000 1.139 297 H CB -1.512 28.035 29.762 -0.359 0.000 1.515 297 H HN 0.800 nan 8.280 nan 0.000 0.423 298 Q N -0.674 118.998 119.800 -0.213 0.000 2.457 298 Q HA -0.183 4.156 4.340 -0.001 0.000 0.283 298 Q C 1.557 177.425 176.000 -0.219 0.000 1.234 298 Q CA 2.091 57.776 55.803 -0.197 0.000 0.877 298 Q CB -1.630 26.966 28.738 -0.237 0.000 1.250 298 Q HN 1.337 nan 8.270 nan 0.000 0.481 299 G N -0.936 107.742 108.800 -0.203 0.000 2.166 299 G HA2 -0.400 3.559 3.960 -0.001 0.000 0.260 299 G HA3 -0.400 3.559 3.960 -0.001 0.000 0.260 299 G C 0.159 174.790 174.900 -0.448 0.000 0.986 299 G CA 0.529 45.467 45.100 -0.269 0.000 0.683 299 G HN 0.502 nan 8.290 nan 0.000 0.527 300 Q N -0.152 119.331 119.800 -0.529 0.000 3.122 300 Q HA 0.443 4.783 4.340 -0.001 0.000 0.360 300 Q C 0.041 175.558 176.000 -0.805 0.000 1.300 300 Q CA -0.147 55.026 55.803 -1.050 0.000 0.982 300 Q CB 0.245 28.701 28.738 -0.471 0.000 1.534 300 Q HN 0.453 nan 8.270 nan 0.000 0.474 301 C N -0.831 118.103 119.300 -0.610 0.000 2.634 301 C HA 0.226 4.686 4.460 -0.001 0.000 0.313 301 C C 2.020 177.129 174.990 0.198 0.000 1.198 301 C CA -1.081 57.952 59.018 0.025 0.000 1.605 301 C CB 0.867 28.729 27.740 0.203 0.000 2.196 301 C HN 0.878 nan 8.230 nan 0.000 0.486 302 C N 0.770 120.275 119.300 0.342 0.000 2.425 302 C HA -0.064 4.396 4.460 -0.001 0.000 0.277 302 C C 1.816 176.975 174.990 0.282 0.000 1.280 302 C CA 1.058 60.287 59.018 0.351 0.000 1.744 302 C CB -1.772 26.125 27.740 0.262 0.000 1.989 302 C HN 0.860 nan 8.230 nan 0.000 0.491 303 I N 0.301 121.048 120.570 0.295 0.000 3.810 303 I HA 0.445 4.615 4.170 -0.001 0.000 0.322 303 I C 1.151 177.493 176.117 0.377 0.000 1.288 303 I CA -0.141 61.377 61.300 0.364 0.000 1.143 303 I CB -0.813 37.473 38.000 0.476 0.000 1.012 303 I HN 0.200 nan 8.210 nan 0.000 0.423 304 A N 2.067 125.033 122.820 0.243 0.000 2.580 304 A HA 0.365 4.684 4.320 -0.001 0.000 0.244 304 A C 1.026 178.707 177.584 0.163 0.000 1.045 304 A CA 0.516 52.649 52.037 0.159 0.000 0.761 304 A CB -0.053 18.964 19.000 0.029 0.000 0.962 304 A HN 0.697 nan 8.150 nan 0.000 0.512 305 A N 3.471 126.341 122.820 0.083 0.000 3.048 305 A HA 0.399 4.719 4.320 -0.001 0.000 0.264 305 A C 1.407 178.964 177.584 -0.045 0.000 1.796 305 A CA 0.318 52.349 52.037 -0.009 0.000 1.445 305 A CB -1.023 17.748 19.000 -0.382 0.000 1.074 305 A HN 1.624 nan 8.150 nan 0.000 0.621 306 S N 0.408 116.103 115.700 -0.008 0.000 2.607 306 S HA 0.078 4.548 4.470 -0.001 0.000 0.224 306 S C 0.687 175.253 174.600 -0.057 0.000 0.969 306 S CA 0.174 58.349 58.200 -0.042 0.000 0.927 306 S CB -0.031 63.159 63.200 -0.018 0.000 0.772 306 S HN 0.625 nan 8.310 nan 0.000 0.533 307 R N 0.758 121.222 120.500 -0.059 0.000 2.680 307 R HA 0.348 4.688 4.340 -0.001 0.000 0.278 307 R C -1.849 174.310 176.300 -0.235 0.000 1.582 307 R CA -0.540 55.445 56.100 -0.192 0.000 1.177 307 R CB 1.234 31.461 30.300 -0.123 0.000 1.232 307 R HN 0.202 nan 8.270 nan 0.000 0.528 308 L N 4.185 125.252 121.223 -0.260 0.000 2.270 308 L HA 0.428 4.768 4.340 -0.001 0.000 0.286 308 L C -1.226 175.501 176.870 -0.239 0.000 1.059 308 L CA -0.124 54.614 54.840 -0.170 0.000 0.839 308 L CB 0.059 42.058 42.059 -0.101 0.000 1.221 308 L HN 0.313 nan 8.230 nan 0.000 0.431 309 F N 4.830 124.770 119.950 -0.016 0.000 2.411 309 F HA 0.492 5.019 4.527 -0.001 0.000 0.355 309 F C 0.240 176.111 175.800 0.118 0.000 1.117 309 F CA -0.389 57.648 58.000 0.062 0.000 1.139 309 F CB 1.128 40.099 39.000 -0.048 0.000 1.120 309 F HN 0.114 nan 8.300 nan 0.000 0.493 310 V N 2.914 123.001 119.914 0.289 0.000 2.604 310 V HA 0.250 4.369 4.120 -0.001 0.000 0.305 310 V C -0.087 175.941 176.094 -0.110 0.000 1.043 310 V CA -1.266 61.066 62.300 0.054 0.000 0.888 310 V CB 1.755 33.482 31.823 -0.160 0.000 0.995 310 V HN 0.686 nan 8.190 nan 0.000 0.429 311 E N 2.732 122.656 120.200 -0.461 0.000 2.384 311 E HA 0.070 4.419 4.350 -0.001 0.000 0.266 311 E C 0.896 177.296 176.600 -0.332 0.000 1.012 311 E CA -0.049 55.805 56.400 -0.910 0.000 0.901 311 E CB 0.729 30.005 29.700 -0.707 0.000 0.967 311 E HN 0.727 nan 8.360 nan 0.000 0.435 312 E N 1.863 121.865 120.200 -0.331 0.000 2.113 312 E HA -0.336 4.014 4.350 -0.001 0.000 0.210 312 E C 1.889 178.485 176.600 -0.008 0.000 1.040 312 E CA 2.122 58.443 56.400 -0.132 0.000 0.847 312 E CB -0.191 29.424 29.700 -0.141 0.000 0.755 312 E HN 0.718 nan 8.360 nan 0.000 0.459 313 S N 1.034 116.715 115.700 -0.031 0.000 2.420 313 S HA -0.175 4.295 4.470 -0.001 0.000 0.237 313 S C 1.962 176.598 174.600 0.060 0.000 1.023 313 S CA 1.544 59.755 58.200 0.019 0.000 0.991 313 S CB -0.654 62.555 63.200 0.015 0.000 0.792 313 S HN 0.513 nan 8.310 nan 0.000 0.488 314 I N -3.764 116.852 120.570 0.077 0.000 4.081 314 I HA 0.441 4.611 4.170 -0.001 0.000 0.333 314 I C 1.657 177.879 176.117 0.176 0.000 1.413 314 I CA -0.696 60.679 61.300 0.125 0.000 1.110 314 I CB -0.250 37.841 38.000 0.151 0.000 1.082 314 I HN 0.038 nan 8.210 nan 0.000 0.402 315 Y N 2.859 123.171 120.300 0.021 0.000 2.089 315 Y HA -0.246 4.303 4.550 -0.001 0.000 0.282 315 Y C 2.116 178.069 175.900 0.087 0.000 1.139 315 Y CA 2.152 60.270 58.100 0.030 0.000 1.123 315 Y CB -0.123 38.323 38.460 -0.023 0.000 0.980 315 Y HN 0.202 nan 8.280 nan 0.000 0.493 316 D N 0.107 120.540 120.400 0.055 0.000 2.104 316 D HA -0.238 4.402 4.640 -0.001 0.000 0.194 316 D C 2.062 178.329 176.300 -0.055 0.000 0.994 316 D CA 1.776 55.747 54.000 -0.048 0.000 0.830 316 D CB -0.464 40.371 40.800 0.058 0.000 0.959 316 D HN 0.638 nan 8.370 nan 0.000 0.452 317 E N -0.294 119.912 120.200 0.010 0.000 2.110 317 E HA -0.187 4.162 4.350 -0.001 0.000 0.193 317 E C 2.062 178.653 176.600 -0.015 0.000 0.988 317 E CA 0.513 56.913 56.400 0.000 0.000 0.804 317 E CB -0.188 29.527 29.700 0.025 0.000 0.745 317 E HN 0.156 nan 8.360 nan 0.000 0.458 318 F N 0.783 120.666 119.950 -0.111 0.000 2.134 318 F HA -0.192 4.335 4.527 -0.001 0.000 0.299 318 F C 2.163 177.872 175.800 -0.152 0.000 1.097 318 F CA 1.224 59.155 58.000 -0.115 0.000 1.264 318 F CB -0.195 38.746 39.000 -0.098 0.000 1.001 318 F HN -0.104 nan 8.300 nan 0.000 0.479 319 V N 0.633 120.552 119.914 0.008 0.000 2.407 319 V HA -0.308 3.812 4.120 -0.001 0.000 0.248 319 V C 2.422 178.470 176.094 -0.077 0.000 1.055 319 V CA 2.094 64.348 62.300 -0.077 0.000 1.049 319 V CB -0.698 30.974 31.823 -0.250 0.000 0.662 319 V HN 0.272 nan 8.190 nan 0.000 0.455 320 R N 0.024 120.470 120.500 -0.090 0.000 2.073 320 R HA -0.127 4.213 4.340 -0.001 0.000 0.234 320 R C 2.541 178.772 176.300 -0.116 0.000 1.134 320 R CA 1.589 57.636 56.100 -0.088 0.000 0.952 320 R CB -0.401 29.854 30.300 -0.075 0.000 0.850 320 R HN 0.490 nan 8.270 nan 0.000 0.433 321 R N 0.166 120.568 120.500 -0.164 0.000 2.092 321 R HA -0.022 4.317 4.340 -0.001 0.000 0.231 321 R C 2.397 178.566 176.300 -0.218 0.000 1.119 321 R CA 1.449 57.419 56.100 -0.217 0.000 0.970 321 R CB -0.172 29.941 30.300 -0.312 0.000 0.864 321 R HN 0.126 nan 8.270 nan 0.000 0.440 322 S N 0.462 116.055 115.700 -0.177 0.000 2.383 322 S HA -0.072 4.397 4.470 -0.001 0.000 0.227 322 S C 2.106 176.664 174.600 -0.070 0.000 1.026 322 S CA 1.084 59.234 58.200 -0.084 0.000 0.981 322 S CB -0.037 63.209 63.200 0.077 0.000 0.818 322 S HN 0.072 nan 8.310 nan 0.000 0.472 323 V N 1.713 121.587 119.914 -0.067 0.000 2.453 323 V HA -0.102 4.017 4.120 -0.001 0.000 0.247 323 V C 2.532 178.565 176.094 -0.102 0.000 1.048 323 V CA 1.764 64.024 62.300 -0.066 0.000 1.049 323 V CB -0.640 31.149 31.823 -0.056 0.000 0.672 323 V HN 0.381 nan 8.190 nan 0.000 0.457 324 E N 1.260 121.387 120.200 -0.121 0.000 2.031 324 E HA -0.264 4.086 4.350 -0.001 0.000 0.193 324 E C 2.251 178.746 176.600 -0.175 0.000 0.994 324 E CA 1.767 58.087 56.400 -0.133 0.000 0.800 324 E CB -0.337 29.282 29.700 -0.136 0.000 0.752 324 E HN 0.399 nan 8.360 nan 0.000 0.447 325 R N 0.216 120.570 120.500 -0.244 0.000 2.096 325 R HA 0.077 4.417 4.340 -0.001 0.000 0.235 325 R C 1.983 178.059 176.300 -0.374 0.000 1.127 325 R CA 1.614 57.490 56.100 -0.373 0.000 0.968 325 R CB -0.826 29.145 30.300 -0.548 0.000 0.861 325 R HN 0.213 nan 8.270 nan 0.000 0.440 326 A N 0.250 122.898 122.820 -0.287 0.000 2.209 326 A HA -0.025 4.295 4.320 -0.001 0.000 0.212 326 A C 1.378 178.921 177.584 -0.068 0.000 1.158 326 A CA 0.946 52.858 52.037 -0.209 0.000 0.742 326 A CB -0.236 18.614 19.000 -0.250 0.000 0.790 326 A HN 0.349 nan 8.150 nan 0.000 0.472 327 K N -0.089 120.269 120.400 -0.071 0.000 2.404 327 K HA 0.072 4.391 4.320 -0.001 0.000 0.194 327 K C -0.021 176.557 176.600 -0.036 0.000 1.023 327 K CA 0.246 56.508 56.287 -0.043 0.000 1.094 327 K CB 0.230 32.693 32.500 -0.063 0.000 0.841 327 K HN 0.302 nan 8.250 nan 0.000 0.523 328 K N 1.171 121.533 120.400 -0.063 0.000 2.997 328 K HA 0.151 4.471 4.320 -0.001 0.000 0.249 328 K C -1.181 175.200 176.600 -0.366 0.000 1.284 328 K CA -0.078 56.092 56.287 -0.196 0.000 1.245 328 K CB 0.122 32.455 32.500 -0.279 0.000 1.670 328 K HN -0.021 nan 8.250 nan 0.000 0.385 329 Y N -0.769 119.449 120.300 -0.136 0.000 2.442 329 Y HA 0.267 4.816 4.550 -0.001 0.000 0.344 329 Y C -0.223 175.578 175.900 -0.165 0.000 0.976 329 Y CA -1.132 56.887 58.100 -0.136 0.000 1.040 329 Y CB 1.871 40.243 38.460 -0.146 0.000 1.228 329 Y HN -0.199 nan 8.280 nan 0.000 0.451 330 V N 5.381 125.274 119.914 -0.036 0.000 2.334 330 V HA 0.351 4.471 4.120 -0.001 0.000 0.281 330 V C -0.196 175.794 176.094 -0.174 0.000 1.016 330 V CA -0.801 61.429 62.300 -0.117 0.000 0.832 330 V CB 0.692 32.463 31.823 -0.086 0.000 0.999 330 V HN 0.560 nan 8.190 nan 0.000 0.439 331 L N 4.588 125.537 121.223 -0.457 0.000 2.375 331 L HA 0.935 5.274 4.340 -0.001 0.000 0.271 331 L C 0.859 177.385 176.870 -0.573 0.000 1.107 331 L CA 0.129 54.596 54.840 -0.621 0.000 0.806 331 L CB 1.098 42.361 42.059 -1.326 0.000 1.146 331 L HN 0.824 nan 8.230 nan 0.000 0.447 332 G N 1.465 110.118 108.800 -0.246 0.000 2.344 332 G HA2 -0.068 3.891 3.960 -0.001 0.000 0.282 332 G HA3 -0.068 3.891 3.960 -0.001 0.000 0.282 332 G C -1.577 173.460 174.900 0.229 0.000 1.281 332 G CA -0.761 44.288 45.100 -0.085 0.000 0.877 332 G HN 0.505 nan 8.290 nan 0.000 0.494 333 N N 1.885 120.693 118.700 0.180 0.000 2.468 333 N HA 0.181 4.920 4.740 -0.001 0.000 0.265 333 N C -0.932 174.675 175.510 0.161 0.000 1.199 333 N CA -0.966 52.205 53.050 0.202 0.000 0.928 333 N CB 1.776 40.337 38.487 0.123 0.000 1.059 333 N HN 0.197 nan 8.380 nan 0.000 0.467 334 P HA -0.093 nan 4.420 nan 0.000 0.228 334 P C 1.069 178.459 177.300 0.149 0.000 1.151 334 P CA 0.880 64.073 63.100 0.154 0.000 0.770 334 P CB 0.427 32.218 31.700 0.152 0.000 0.786 335 L N -1.263 120.021 121.223 0.102 0.000 2.567 335 L HA 0.131 4.471 4.340 -0.001 0.000 0.225 335 L C 0.930 177.792 176.870 -0.014 0.000 1.119 335 L CA 0.409 55.265 54.840 0.026 0.000 0.871 335 L CB -0.389 41.651 42.059 -0.031 0.000 1.036 335 L HN -0.159 nan 8.230 nan 0.000 0.459 336 T N 1.627 116.197 114.554 0.028 0.000 2.743 336 T HA 0.275 4.624 4.350 -0.001 0.000 0.293 336 T C -2.286 172.428 174.700 0.023 0.000 0.945 336 T CA -1.170 60.937 62.100 0.011 0.000 1.030 336 T CB 1.322 70.202 68.868 0.020 0.000 0.912 336 T HN -0.150 nan 8.240 nan 0.000 0.483 337 P HA 0.162 nan 4.420 nan 0.000 0.263 337 P C 1.051 178.357 177.300 0.010 0.000 1.175 337 P CA 1.005 64.114 63.100 0.015 0.000 0.761 337 P CB 0.301 32.000 31.700 -0.001 0.000 0.794 338 G N 1.162 109.967 108.800 0.009 0.000 2.317 338 G HA2 -0.240 3.720 3.960 -0.001 0.000 0.227 338 G HA3 -0.240 3.720 3.960 -0.001 0.000 0.227 338 G C 0.146 175.041 174.900 -0.009 0.000 1.042 338 G CA -0.123 44.973 45.100 -0.008 0.000 0.623 338 G HN 0.563 nan 8.290 nan 0.000 0.509 339 V N 2.651 122.572 119.914 0.012 0.000 2.529 339 V HA 0.422 4.542 4.120 -0.001 0.000 0.292 339 V C 1.498 177.612 176.094 0.034 0.000 1.028 339 V CA 1.268 63.578 62.300 0.017 0.000 1.074 339 V CB 1.444 33.295 31.823 0.047 0.000 0.958 339 V HN 1.030 nan 8.190 nan 0.000 0.481 340 S N 3.098 118.817 115.700 0.032 0.000 2.593 340 S HA 0.299 4.769 4.470 -0.001 0.000 0.236 340 S C 0.125 174.859 174.600 0.223 0.000 0.991 340 S CA -0.368 57.876 58.200 0.073 0.000 0.963 340 S CB 0.068 63.224 63.200 -0.073 0.000 0.865 340 S HN 0.801 nan 8.310 nan 0.000 0.488 341 Q N -0.011 119.883 119.800 0.157 0.000 2.380 341 Q HA 0.506 4.845 4.340 -0.001 0.000 0.245 341 Q C -0.407 175.682 176.000 0.148 0.000 0.893 341 Q CA -0.457 55.426 55.803 0.134 0.000 0.922 341 Q CB 1.157 29.954 28.738 0.099 0.000 1.432 341 Q HN 0.397 nan 8.270 nan 0.000 0.434 342 G N 3.029 111.896 108.800 0.112 0.000 2.531 342 G HA2 0.683 4.642 3.960 -0.001 0.000 0.281 342 G HA3 0.683 4.642 3.960 -0.001 0.000 0.281 342 G C -2.558 172.273 174.900 -0.115 0.000 1.382 342 G CA -0.923 44.256 45.100 0.132 0.000 1.045 342 G HN 0.505 nan 8.290 nan 0.000 0.533 343 P HA 0.231 nan 4.420 nan 0.000 0.279 343 P C -0.860 176.211 177.300 -0.382 0.000 1.276 343 P CA -0.412 62.128 63.100 -0.933 0.000 0.801 343 P CB 1.204 32.187 31.700 -1.195 0.000 1.127 344 Q N -0.027 119.625 119.800 -0.246 0.000 2.318 344 Q HA 0.147 4.487 4.340 -0.001 0.000 0.222 344 Q C 1.168 177.037 176.000 -0.218 0.000 1.003 344 Q CA -0.596 55.107 55.803 -0.166 0.000 0.936 344 Q CB 0.344 29.059 28.738 -0.040 0.000 1.204 344 Q HN 0.382 nan 8.270 nan 0.000 0.524 345 I N 0.597 120.939 120.570 -0.380 0.000 2.179 345 I HA -0.285 3.884 4.170 -0.001 0.000 0.242 345 I C 0.350 176.194 176.117 -0.455 0.000 1.088 345 I CA 1.986 62.979 61.300 -0.512 0.000 1.357 345 I CB 0.075 37.338 38.000 -1.228 0.000 1.051 345 I HN 0.814 nan 8.210 nan 0.000 0.409 346 D N -3.184 116.842 120.400 -0.623 0.000 2.921 346 D HA 0.147 4.787 4.640 -0.001 0.000 0.329 346 D C 0.586 176.126 176.300 -1.267 0.000 1.293 346 D CA -0.635 52.816 54.000 -0.915 0.000 0.964 346 D CB 0.357 40.822 40.800 -0.558 0.000 1.435 346 D HN -0.147 nan 8.370 nan 0.000 0.548 347 K N -0.437 119.207 120.400 -1.259 0.000 2.062 347 K HA -0.129 4.190 4.320 -0.001 0.000 0.205 347 K C 1.705 178.175 176.600 -0.217 0.000 1.051 347 K CA 1.243 57.107 56.287 -0.704 0.000 0.941 347 K CB 0.008 32.324 32.500 -0.307 0.000 0.719 347 K HN 0.536 nan 8.250 nan 0.000 0.440 348 E N 0.398 120.471 120.200 -0.212 0.000 2.070 348 E HA -0.314 4.036 4.350 -0.001 0.000 0.197 348 E C 2.070 178.639 176.600 -0.052 0.000 1.004 348 E CA 1.624 57.970 56.400 -0.090 0.000 0.805 348 E CB 0.015 29.666 29.700 -0.082 0.000 0.744 348 E HN 0.203 nan 8.360 nan 0.000 0.451 349 Q N -0.378 119.358 119.800 -0.106 0.000 2.079 349 Q HA -0.196 4.144 4.340 -0.001 0.000 0.200 349 Q C 1.882 177.902 176.000 0.033 0.000 0.974 349 Q CA 1.833 57.622 55.803 -0.023 0.000 0.840 349 Q CB -0.624 28.050 28.738 -0.107 0.000 0.898 349 Q HN 0.519 nan 8.270 nan 0.000 0.430 350 Y N 1.079 121.297 120.300 -0.137 0.000 2.097 350 Y HA -0.222 4.327 4.550 -0.001 0.000 0.282 350 Y C 1.645 177.549 175.900 0.006 0.000 1.152 350 Y CA 2.349 60.423 58.100 -0.044 0.000 1.136 350 Y CB -0.095 38.349 38.460 -0.026 0.000 0.975 350 Y HN 0.232 nan 8.280 nan 0.000 0.498 351 E N 0.047 120.266 120.200 0.032 0.000 2.268 351 E HA -0.188 4.162 4.350 -0.001 0.000 0.195 351 E C 2.076 178.643 176.600 -0.054 0.000 0.995 351 E CA 0.967 57.334 56.400 -0.055 0.000 0.836 351 E CB -0.115 29.620 29.700 0.058 0.000 0.763 351 E HN 0.496 nan 8.360 nan 0.000 0.491 352 K N 1.293 121.684 120.400 -0.015 0.000 2.103 352 K HA -0.099 4.221 4.320 -0.001 0.000 0.204 352 K C 1.995 178.597 176.600 0.003 0.000 1.052 352 K CA 0.825 57.118 56.287 0.010 0.000 0.945 352 K CB 0.049 32.577 32.500 0.047 0.000 0.722 352 K HN 0.051 nan 8.250 nan 0.000 0.443 353 I N 1.286 121.848 120.570 -0.013 0.000 2.315 353 I HA -0.263 3.906 4.170 -0.001 0.000 0.248 353 I C 2.170 178.262 176.117 -0.043 0.000 1.117 353 I CA 0.908 62.202 61.300 -0.009 0.000 1.404 353 I CB -0.195 37.799 38.000 -0.010 0.000 1.071 353 I HN 0.159 nan 8.210 nan 0.000 0.419 354 L N 0.399 121.543 121.223 -0.131 0.000 2.027 354 L HA -0.231 4.109 4.340 -0.001 0.000 0.206 354 L C 2.311 179.156 176.870 -0.041 0.000 1.074 354 L CA 1.656 56.423 54.840 -0.121 0.000 0.745 354 L CB -0.700 41.216 42.059 -0.240 0.000 0.898 354 L HN 0.270 nan 8.230 nan 0.000 0.433 355 D N 0.311 120.689 120.400 -0.036 0.000 2.149 355 D HA -0.202 4.438 4.640 -0.001 0.000 0.198 355 D C 2.265 178.569 176.300 0.007 0.000 0.990 355 D CA 1.268 55.263 54.000 -0.007 0.000 0.839 355 D CB 0.040 40.838 40.800 -0.003 0.000 0.948 355 D HN 0.191 nan 8.370 nan 0.000 0.460 356 L N -0.130 121.100 121.223 0.012 0.000 2.109 356 L HA -0.038 4.302 4.340 -0.001 0.000 0.207 356 L C 2.511 179.398 176.870 0.028 0.000 1.086 356 L CA 0.485 55.334 54.840 0.015 0.000 0.760 356 L CB -0.222 41.853 42.059 0.027 0.000 0.910 356 L HN 0.161 nan 8.230 nan 0.000 0.437 357 I N -0.280 120.337 120.570 0.080 0.000 2.163 357 I HA -0.303 3.867 4.170 -0.001 0.000 0.243 357 I C 2.588 178.808 176.117 0.173 0.000 1.085 357 I CA 1.225 62.645 61.300 0.199 0.000 1.347 357 I CB -0.207 37.895 38.000 0.170 0.000 1.044 357 I HN 0.269 nan 8.210 nan 0.000 0.408 358 E N 1.285 121.539 120.200 0.090 0.000 2.085 358 E HA -0.231 4.118 4.350 -0.001 0.000 0.194 358 E C 2.242 178.866 176.600 0.039 0.000 0.994 358 E CA 2.053 58.495 56.400 0.070 0.000 0.801 358 E CB -0.229 29.494 29.700 0.037 0.000 0.743 358 E HN 0.512 nan 8.360 nan 0.000 0.453 359 S N -1.019 114.684 115.700 0.005 0.000 2.399 359 S HA -0.065 4.404 4.470 -0.001 0.000 0.231 359 S C 2.233 176.783 174.600 -0.083 0.000 1.022 359 S CA 1.066 59.249 58.200 -0.028 0.000 0.983 359 S CB -0.879 62.302 63.200 -0.032 0.000 0.803 359 S HN 0.347 nan 8.310 nan 0.000 0.480 360 G N 1.994 110.699 108.800 -0.158 0.000 2.418 360 G HA2 -0.120 3.840 3.960 -0.001 0.000 0.217 360 G HA3 -0.120 3.840 3.960 -0.001 0.000 0.217 360 G C 1.562 176.323 174.900 -0.232 0.000 1.158 360 G CA 0.703 45.539 45.100 -0.441 0.000 0.771 360 G HN 0.555 nan 8.290 nan 0.000 0.545 361 K N 0.575 121.000 120.400 0.042 0.000 2.002 361 K HA -0.050 4.270 4.320 -0.001 0.000 0.209 361 K C 2.529 179.165 176.600 0.059 0.000 1.048 361 K CA 1.239 57.615 56.287 0.150 0.000 0.930 361 K CB -0.213 32.394 32.500 0.179 0.000 0.714 361 K HN 0.193 nan 8.250 nan 0.000 0.438 362 K N 1.159 121.577 120.400 0.030 0.000 2.209 362 K HA -0.146 4.174 4.320 -0.001 0.000 0.204 362 K C 1.436 178.036 176.600 -0.000 0.000 1.048 362 K CA 1.212 57.508 56.287 0.016 0.000 0.940 362 K CB 0.016 32.523 32.500 0.011 0.000 0.729 362 K HN 0.267 nan 8.250 nan 0.000 0.451 363 E N -0.396 119.788 120.200 -0.027 0.000 2.437 363 E HA 0.056 4.406 4.350 -0.001 0.000 0.189 363 E C 0.546 177.130 176.600 -0.026 0.000 1.054 363 E CA 0.172 56.552 56.400 -0.033 0.000 0.874 363 E CB 0.565 30.231 29.700 -0.056 0.000 1.011 363 E HN 0.467 nan 8.360 nan 0.000 0.474 364 G N 1.229 110.026 108.800 -0.006 0.000 2.157 364 G HA2 -0.305 3.655 3.960 -0.001 0.000 0.239 364 G HA3 -0.305 3.655 3.960 -0.001 0.000 0.239 364 G C 0.399 175.316 174.900 0.029 0.000 0.982 364 G CA -0.054 45.056 45.100 0.018 0.000 0.650 364 G HN 0.461 nan 8.290 nan 0.000 0.527 365 A N 0.036 122.848 122.820 -0.013 0.000 2.462 365 A HA 0.576 4.896 4.320 -0.001 0.000 0.243 365 A C 0.704 178.434 177.584 0.244 0.000 1.076 365 A CA 0.744 52.787 52.037 0.010 0.000 0.773 365 A CB 0.363 19.137 19.000 -0.376 0.000 1.010 365 A HN 0.621 nan 8.150 nan 0.000 0.493 366 K N 2.591 123.162 120.400 0.285 0.000 2.262 366 K HA 0.258 4.578 4.320 -0.001 0.000 0.288 366 K C -0.697 176.075 176.600 0.287 0.000 1.090 366 K CA -0.478 55.962 56.287 0.254 0.000 0.918 366 K CB 0.009 32.611 32.500 0.170 0.000 1.139 366 K HN 0.568 nan 8.250 nan 0.000 0.462 367 L N 5.307 126.642 121.223 0.188 0.000 2.530 367 L HA 0.026 4.365 4.340 -0.001 0.000 0.273 367 L C 0.790 177.586 176.870 -0.124 0.000 1.141 367 L CA 0.834 55.579 54.840 -0.158 0.000 0.905 367 L CB 0.518 42.503 42.059 -0.124 0.000 1.202 367 L HN 0.713 nan 8.230 nan 0.000 0.473 368 E N 3.033 123.130 120.200 -0.172 0.000 2.162 368 E HA 0.117 4.467 4.350 -0.001 0.000 0.193 368 E C 0.142 176.680 176.600 -0.102 0.000 0.953 368 E CA 0.560 56.906 56.400 -0.090 0.000 0.849 368 E CB 0.198 29.867 29.700 -0.051 0.000 0.810 368 E HN 0.616 nan 8.360 nan 0.000 0.470 369 C N -0.488 118.723 119.300 -0.147 0.000 2.822 369 C HA 0.656 5.115 4.460 -0.001 0.000 0.341 369 C C 1.744 176.659 174.990 -0.126 0.000 1.301 369 C CA -0.324 58.631 59.018 -0.105 0.000 1.706 369 C CB 0.847 28.548 27.740 -0.066 0.000 2.178 369 C HN 0.624 nan 8.230 nan 0.000 0.481 370 G N 0.790 109.552 108.800 -0.063 0.000 2.808 370 G HA2 0.071 4.030 3.960 -0.001 0.000 0.470 370 G HA3 0.071 4.030 3.960 -0.001 0.000 0.470 370 G C 1.153 176.016 174.900 -0.061 0.000 1.041 370 G CA 1.767 46.847 45.100 -0.033 0.000 0.839 370 G HN 2.595 nan 8.290 nan 0.000 0.825 371 G N -2.283 106.484 108.800 -0.055 0.000 2.138 371 G HA2 0.446 4.406 3.960 -0.001 0.000 0.193 371 G HA3 0.446 4.406 3.960 -0.001 0.000 0.193 371 G C 0.906 175.820 174.900 0.024 0.000 0.998 371 G CA 0.816 45.887 45.100 -0.048 0.000 0.668 371 G HN 2.431 nan 8.290 nan 0.000 0.516 372 G N -0.868 107.961 108.800 0.048 0.000 2.608 372 G HA2 0.850 4.809 3.960 -0.001 0.000 0.291 372 G HA3 0.850 4.809 3.960 -0.001 0.000 0.291 372 G C -2.939 172.038 174.900 0.129 0.000 1.425 372 G CA -0.106 45.037 45.100 0.073 0.000 0.787 372 G HN 0.289 nan 8.290 nan 0.000 0.484 373 P HA 0.360 nan 4.420 nan 0.000 0.282 373 P C -1.330 176.196 177.300 0.378 0.000 1.286 373 P CA -0.185 63.099 63.100 0.307 0.000 0.777 373 P CB 1.385 33.296 31.700 0.351 0.000 1.184 374 W N -1.608 119.816 121.300 0.207 0.000 3.479 374 W HA 0.452 5.111 4.660 -0.001 0.000 0.304 374 W C -0.612 175.951 176.519 0.073 0.000 1.243 374 W CA 0.969 58.381 57.345 0.111 0.000 1.202 374 W CB 1.468 30.986 29.460 0.097 0.000 1.346 374 W HN 0.975 nan 8.180 nan 0.000 0.539 375 G N 3.647 111.866 108.800 -0.969 0.000 2.829 375 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.628 375 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.628 375 G C 0.148 174.815 174.900 -0.390 0.000 1.412 375 G CA 0.094 44.610 45.100 -0.972 0.000 0.864 375 G HN 1.291 nan 8.290 nan 0.000 0.544 376 N N -1.103 117.395 118.700 -0.337 0.000 2.193 376 N HA 0.340 5.080 4.740 -0.001 0.000 0.210 376 N C 0.622 176.027 175.510 -0.175 0.000 1.215 376 N CA 0.866 53.791 53.050 -0.207 0.000 0.901 376 N CB 0.856 39.229 38.487 -0.191 0.000 1.060 376 N HN 1.326 nan 8.380 nan 0.000 0.508 377 K N 1.115 121.419 120.400 -0.160 0.000 2.483 377 K HA 0.685 5.005 4.320 -0.001 0.000 0.256 377 K C 0.434 177.028 176.600 -0.010 0.000 0.961 377 K CA -0.089 56.128 56.287 -0.117 0.000 0.873 377 K CB 0.720 33.171 32.500 -0.082 0.000 1.107 377 K HN 0.555 nan 8.250 nan 0.000 0.432 378 G N 0.667 109.332 108.800 -0.225 0.000 2.541 378 G HA2 0.008 3.968 3.960 -0.001 0.000 0.686 378 G HA3 0.008 3.968 3.960 -0.001 0.000 0.686 378 G C -0.952 173.627 174.900 -0.534 0.000 1.286 378 G CA -0.629 44.287 45.100 -0.307 0.000 0.894 378 G HN 1.042 nan 8.290 nan 0.000 0.575 379 Y N 0.216 120.360 120.300 -0.259 0.000 2.958 379 Y HA 0.621 5.171 4.550 -0.001 0.000 0.336 379 Y C 0.486 176.283 175.900 -0.172 0.000 1.160 379 Y CA -0.867 57.010 58.100 -0.371 0.000 1.292 379 Y CB 0.063 38.297 38.460 -0.378 0.000 1.306 379 Y HN 0.412 nan 8.280 nan 0.000 0.547 380 F N 2.012 122.101 119.950 0.232 0.000 2.403 380 F HA 0.685 5.212 4.527 -0.001 0.000 0.326 380 F C 0.175 176.225 175.800 0.416 0.000 1.081 380 F CA -1.258 56.939 58.000 0.330 0.000 1.041 380 F CB 1.166 40.438 39.000 0.454 0.000 1.234 380 F HN 0.039 nan 8.300 nan 0.000 0.503 381 I N 0.859 121.694 120.570 0.442 0.000 2.722 381 I HA 0.213 4.383 4.170 -0.001 0.000 0.295 381 I C -0.992 175.238 176.117 0.188 0.000 1.161 381 I CA -1.000 60.481 61.300 0.302 0.000 1.032 381 I CB 2.384 40.492 38.000 0.179 0.000 1.244 381 I HN 0.500 nan 8.210 nan 0.000 0.421 382 Q N 5.267 125.162 119.800 0.159 0.000 2.352 382 Q HA 0.214 4.554 4.340 -0.001 0.000 0.260 382 Q C -2.339 173.689 176.000 0.047 0.000 0.976 382 Q CA -1.581 54.264 55.803 0.069 0.000 0.881 382 Q CB 0.129 28.916 28.738 0.082 0.000 1.235 382 Q HN 0.230 nan 8.270 nan 0.000 0.419 383 P HA -0.044 nan 4.420 nan 0.000 0.259 383 P C -1.068 176.294 177.300 0.103 0.000 1.211 383 P CA 0.537 63.666 63.100 0.049 0.000 0.810 383 P CB 0.327 31.876 31.700 -0.251 0.000 0.815 384 T N 2.937 117.601 114.554 0.183 0.000 2.875 384 T HA 0.460 4.809 4.350 -0.001 0.000 0.284 384 T C 0.007 174.770 174.700 0.106 0.000 0.995 384 T CA -0.378 61.746 62.100 0.040 0.000 1.060 384 T CB 0.922 69.766 68.868 -0.041 0.000 0.967 384 T HN -0.052 nan 8.240 nan 0.000 0.476 385 V N 3.237 123.114 119.914 -0.062 0.000 2.709 385 V HA 0.618 4.737 4.120 -0.001 0.000 0.308 385 V C -1.260 174.738 176.094 -0.161 0.000 1.062 385 V CA -0.861 61.452 62.300 0.022 0.000 0.901 385 V CB 1.763 33.634 31.823 0.079 0.000 1.003 385 V HN 0.789 nan 8.190 nan 0.000 0.425 386 F N 2.232 122.218 119.950 0.061 0.000 2.556 386 F HA 0.711 5.237 4.527 -0.001 0.000 0.314 386 F C 0.452 176.280 175.800 0.047 0.000 1.106 386 F CA -0.325 57.701 58.000 0.044 0.000 0.911 386 F CB 2.494 41.511 39.000 0.029 0.000 1.190 386 F HN 0.559 nan 8.300 nan 0.000 0.448 387 S N 0.422 116.286 115.700 0.273 0.000 2.726 387 S HA 0.547 5.017 4.470 -0.001 0.000 0.308 387 S C -0.783 173.961 174.600 0.239 0.000 1.115 387 S CA -0.762 57.570 58.200 0.219 0.000 0.965 387 S CB 1.662 64.944 63.200 0.136 0.000 1.145 387 S HN 0.647 nan 8.310 nan 0.000 0.532 388 D N -0.447 120.134 120.400 0.302 0.000 2.708 388 D HA -0.106 4.534 4.640 -0.001 0.000 0.236 388 D C -0.532 175.822 176.300 0.090 0.000 1.146 388 D CA 0.607 54.715 54.000 0.178 0.000 0.662 388 D CB -1.872 39.020 40.800 0.153 0.000 1.059 388 D HN 0.449 nan 8.370 nan 0.000 0.428 389 V N 0.532 120.487 119.914 0.069 0.000 2.546 389 V HA 0.433 4.553 4.120 -0.001 0.000 0.284 389 V C 1.250 177.331 176.094 -0.022 0.000 1.050 389 V CA -0.014 62.281 62.300 -0.008 0.000 0.981 389 V CB 1.701 33.499 31.823 -0.041 0.000 0.990 389 V HN 0.350 nan 8.190 nan 0.000 0.474 390 T N -0.302 114.237 114.554 -0.025 0.000 2.925 390 T HA 0.324 4.674 4.350 -0.001 0.000 0.285 390 T C 0.575 175.276 174.700 0.002 0.000 1.021 390 T CA -0.754 61.344 62.100 -0.003 0.000 1.042 390 T CB 1.553 70.421 68.868 0.001 0.000 1.037 390 T HN 0.527 nan 8.240 nan 0.000 0.481 391 D N 1.240 121.664 120.400 0.040 0.000 2.190 391 D HA -0.127 4.513 4.640 -0.001 0.000 0.200 391 D C 1.592 177.912 176.300 0.034 0.000 0.992 391 D CA 1.901 55.937 54.000 0.059 0.000 0.854 391 D CB -0.398 40.457 40.800 0.092 0.000 0.936 391 D HN 0.934 nan 8.370 nan 0.000 0.462 392 D N -0.925 119.487 120.400 0.020 0.000 2.347 392 D HA -0.091 4.548 4.640 -0.001 0.000 0.215 392 D C 0.701 177.001 176.300 0.000 0.000 0.976 392 D CA 0.199 54.206 54.000 0.012 0.000 0.884 392 D CB -0.204 40.601 40.800 0.009 0.000 0.915 392 D HN 0.115 nan 8.370 nan 0.000 0.526 393 M N 0.666 120.256 119.600 -0.016 0.000 2.252 393 M HA 0.103 4.583 4.480 -0.001 0.000 0.333 393 M C 1.557 177.837 176.300 -0.033 0.000 1.111 393 M CA -0.173 55.101 55.300 -0.042 0.000 1.140 393 M CB 1.149 33.699 32.600 -0.085 0.000 1.538 393 M HN -0.048 nan 8.290 nan 0.000 0.448 394 R N 2.673 123.150 120.500 -0.039 0.000 2.096 394 R HA -0.146 4.194 4.340 -0.001 0.000 0.235 394 R C 1.740 178.025 176.300 -0.024 0.000 1.127 394 R CA 1.767 57.856 56.100 -0.019 0.000 0.968 394 R CB -0.373 29.915 30.300 -0.021 0.000 0.861 394 R HN 0.859 nan 8.270 nan 0.000 0.440 395 I N -2.706 117.818 120.570 -0.078 0.000 3.001 395 I HA 0.113 4.283 4.170 -0.001 0.000 0.268 395 I C 1.619 177.705 176.117 -0.052 0.000 1.267 395 I CA 1.183 62.434 61.300 -0.081 0.000 1.472 395 I CB -0.043 37.841 38.000 -0.193 0.000 1.089 395 I HN 0.046 nan 8.210 nan 0.000 0.468 396 A N 1.062 123.856 122.820 -0.043 0.000 2.267 396 A HA 0.209 4.529 4.320 -0.001 0.000 0.213 396 A C 2.091 179.697 177.584 0.038 0.000 1.192 396 A CA 0.096 52.120 52.037 -0.023 0.000 0.851 396 A CB -0.035 18.942 19.000 -0.038 0.000 0.881 396 A HN 0.426 nan 8.150 nan 0.000 0.494 397 K N -0.129 120.306 120.400 0.058 0.000 2.344 397 K HA 0.149 4.469 4.320 -0.001 0.000 0.200 397 K C -0.106 176.599 176.600 0.176 0.000 1.132 397 K CA 0.267 56.623 56.287 0.114 0.000 0.935 397 K CB 0.391 32.946 32.500 0.091 0.000 1.089 397 K HN 0.427 nan 8.250 nan 0.000 0.496 398 E N 1.972 122.252 120.200 0.134 0.000 2.277 398 E HA 0.074 4.424 4.350 -0.001 0.000 0.274 398 E C -0.867 175.812 176.600 0.132 0.000 1.022 398 E CA -0.327 56.172 56.400 0.167 0.000 0.853 398 E CB 1.423 31.190 29.700 0.112 0.000 1.086 398 E HN 0.077 nan 8.360 nan 0.000 0.397 399 E N 3.018 123.303 120.200 0.142 0.000 2.265 399 E HA -0.007 4.343 4.350 -0.001 0.000 0.272 399 E C 0.313 176.987 176.600 0.124 0.000 1.067 399 E CA -0.061 56.381 56.400 0.071 0.000 0.900 399 E CB 0.372 30.067 29.700 -0.008 0.000 1.017 399 E HN 0.532 nan 8.360 nan 0.000 0.431 400 I N 4.357 125.003 120.570 0.126 0.000 2.277 400 I HA -0.111 4.058 4.170 -0.001 0.000 0.243 400 I C 0.568 176.836 176.117 0.252 0.000 1.094 400 I CA 0.251 61.631 61.300 0.134 0.000 1.393 400 I CB -0.025 38.017 38.000 0.070 0.000 1.078 400 I HN 0.679 nan 8.210 nan 0.000 0.417 401 F N 1.540 121.499 119.950 0.014 0.000 3.040 401 F HA -0.132 4.394 4.527 -0.001 0.000 0.298 401 F C 0.298 176.122 175.800 0.041 0.000 0.948 401 F CA 0.612 58.640 58.000 0.046 0.000 1.022 401 F CB -1.310 37.755 39.000 0.108 0.000 1.023 401 F HN 0.173 nan 8.300 nan 0.000 0.742 402 G N -0.033 108.758 108.800 -0.016 0.000 2.660 402 G HA2 0.612 4.571 3.960 -0.001 0.000 0.290 402 G HA3 0.612 4.571 3.960 -0.001 0.000 0.290 402 G C -3.075 171.741 174.900 -0.140 0.000 1.432 402 G CA -0.864 44.205 45.100 -0.051 0.000 0.807 402 G HN -0.105 nan 8.290 nan 0.000 0.485 403 P HA 0.237 nan 4.420 nan 0.000 0.238 403 P C -0.630 176.568 177.300 -0.169 0.000 1.729 403 P CA 0.102 63.105 63.100 -0.162 0.000 1.055 403 P CB 0.168 31.919 31.700 0.086 0.000 1.980 404 V N 2.679 122.401 119.914 -0.321 0.000 2.524 404 V HA 0.291 4.411 4.120 -0.001 0.000 0.297 404 V C 0.067 176.025 176.094 -0.227 0.000 1.035 404 V CA -0.616 61.600 62.300 -0.139 0.000 0.867 404 V CB 2.126 33.968 31.823 0.031 0.000 1.004 404 V HN 0.283 nan 8.190 nan 0.000 0.426 405 Q N 3.082 122.803 119.800 -0.131 0.000 2.256 405 Q HA 0.622 4.962 4.340 -0.001 0.000 0.257 405 Q C -1.141 174.912 176.000 0.087 0.000 0.936 405 Q CA -0.763 54.996 55.803 -0.073 0.000 0.903 405 Q CB 1.866 30.632 28.738 0.046 0.000 1.263 405 Q HN 0.691 nan 8.270 nan 0.000 0.440 406 Q N 2.998 122.815 119.800 0.029 0.000 2.307 406 Q HA 0.542 4.882 4.340 -0.001 0.000 0.262 406 Q C -1.107 174.888 176.000 -0.010 0.000 0.961 406 Q CA -0.061 55.762 55.803 0.034 0.000 0.882 406 Q CB 1.917 30.628 28.738 -0.046 0.000 1.264 406 Q HN 0.597 nan 8.270 nan 0.000 0.446 407 I N 3.309 123.906 120.570 0.045 0.000 2.418 407 I HA 0.429 4.599 4.170 -0.001 0.000 0.287 407 I C -0.761 175.419 176.117 0.106 0.000 1.008 407 I CA -0.751 60.577 61.300 0.048 0.000 1.104 407 I CB 1.273 39.326 38.000 0.088 0.000 1.264 407 I HN 0.447 nan 8.210 nan 0.000 0.438 408 M N 5.539 125.139 119.600 0.000 0.000 2.762 408 M HA 0.504 4.984 4.480 -0.001 0.000 0.306 408 M C -0.467 175.886 176.300 0.089 0.000 1.223 408 M CA -0.452 54.844 55.300 -0.007 0.000 0.896 408 M CB 1.720 34.162 32.600 -0.263 0.000 1.684 408 M HN 0.280 nan 8.290 nan 0.000 0.491 409 K N 0.859 121.207 120.400 -0.086 0.000 2.259 409 K HA 0.741 5.061 4.320 -0.001 0.000 0.252 409 K C -1.884 174.763 176.600 0.079 0.000 0.936 409 K CA -0.519 55.611 56.287 -0.263 0.000 0.810 409 K CB 1.396 33.458 32.500 -0.730 0.000 1.143 409 K HN 0.597 nan 8.250 nan 0.000 0.427 410 F N 0.760 120.690 119.950 -0.034 0.000 2.613 410 F HA 0.651 5.178 4.527 -0.001 0.000 0.310 410 F C 0.055 175.851 175.800 -0.008 0.000 1.085 410 F CA -0.619 57.381 58.000 0.001 0.000 0.945 410 F CB 1.295 40.306 39.000 0.018 0.000 1.298 410 F HN 0.532 nan 8.300 nan 0.000 0.455 411 K N 0.936 121.428 120.400 0.152 0.000 2.309 411 K HA 0.512 4.832 4.320 -0.001 0.000 0.210 411 K C 0.703 177.435 176.600 0.220 0.000 1.114 411 K CA 0.900 57.214 56.287 0.045 0.000 0.912 411 K CB -0.874 31.647 32.500 0.034 0.000 1.198 411 K HN 1.024 nan 8.250 nan 0.000 0.471 412 S N -0.106 115.756 115.700 0.270 0.000 2.617 412 S HA 0.441 4.911 4.470 -0.001 0.000 0.283 412 S C 1.055 175.824 174.600 0.282 0.000 1.189 412 S CA -0.247 58.096 58.200 0.238 0.000 1.036 412 S CB 1.528 64.800 63.200 0.121 0.000 1.014 412 S HN 0.405 nan 8.310 nan 0.000 0.522 413 L N 1.120 122.487 121.223 0.240 0.000 2.083 413 L HA -0.018 4.322 4.340 -0.001 0.000 0.209 413 L C 1.616 178.513 176.870 0.045 0.000 1.083 413 L CA 2.017 56.974 54.840 0.195 0.000 0.752 413 L CB -0.974 41.169 42.059 0.140 0.000 0.899 413 L HN 0.783 nan 8.230 nan 0.000 0.433 414 D N -0.340 120.078 120.400 0.030 0.000 2.123 414 D HA -0.189 4.450 4.640 -0.001 0.000 0.200 414 D C 1.788 178.060 176.300 -0.048 0.000 0.976 414 D CA 1.489 55.480 54.000 -0.015 0.000 0.831 414 D CB -0.390 40.407 40.800 -0.005 0.000 0.974 414 D HN 0.620 nan 8.370 nan 0.000 0.469 415 D N 1.153 121.538 120.400 -0.025 0.000 2.178 415 D HA -0.117 4.523 4.640 -0.001 0.000 0.202 415 D C 2.101 178.311 176.300 -0.150 0.000 0.974 415 D CA 0.485 54.454 54.000 -0.051 0.000 0.841 415 D CB -0.286 40.515 40.800 0.003 0.000 0.953 415 D HN 0.072 nan 8.370 nan 0.000 0.478 416 V N 0.777 120.553 119.914 -0.231 0.000 2.515 416 V HA -0.139 3.981 4.120 -0.001 0.000 0.250 416 V C 2.510 178.270 176.094 -0.557 0.000 1.058 416 V CA 0.864 62.828 62.300 -0.561 0.000 1.064 416 V CB -0.349 30.830 31.823 -1.072 0.000 0.675 416 V HN 0.185 nan 8.190 nan 0.000 0.461 417 I N 0.519 120.889 120.570 -0.333 0.000 2.252 417 I HA -0.152 4.018 4.170 -0.001 0.000 0.245 417 I C 2.896 178.882 176.117 -0.218 0.000 1.102 417 I CA 1.661 62.810 61.300 -0.252 0.000 1.385 417 I CB -0.758 37.157 38.000 -0.141 0.000 1.064 417 I HN 0.389 nan 8.210 nan 0.000 0.414 418 K N 1.322 121.615 120.400 -0.179 0.000 2.057 418 K HA -0.154 4.165 4.320 -0.001 0.000 0.207 418 K C 2.135 178.644 176.600 -0.152 0.000 1.049 418 K CA 1.531 57.737 56.287 -0.134 0.000 0.931 418 K CB -0.901 31.542 32.500 -0.095 0.000 0.714 418 K HN 0.365 nan 8.250 nan 0.000 0.440 419 R N -0.388 119.984 120.500 -0.213 0.000 2.092 419 R HA 0.093 4.432 4.340 -0.001 0.000 0.231 419 R C 2.805 178.976 176.300 -0.214 0.000 1.119 419 R CA 1.060 57.045 56.100 -0.190 0.000 0.970 419 R CB -0.361 29.804 30.300 -0.225 0.000 0.864 419 R HN 0.472 nan 8.270 nan 0.000 0.440 420 A N 1.391 123.967 122.820 -0.406 0.000 1.969 420 A HA -0.123 4.197 4.320 -0.001 0.000 0.218 420 A C 1.498 179.025 177.584 -0.094 0.000 1.169 420 A CA 1.335 53.214 52.037 -0.263 0.000 0.635 420 A CB -0.209 18.584 19.000 -0.346 0.000 0.810 420 A HN 0.219 nan 8.150 nan 0.000 0.445 421 N N -0.036 118.593 118.700 -0.117 0.000 2.353 421 N HA -0.031 4.708 4.740 -0.001 0.000 0.185 421 N C 0.237 175.701 175.510 -0.076 0.000 1.098 421 N CA 0.231 53.232 53.050 -0.080 0.000 0.872 421 N CB -0.360 38.075 38.487 -0.087 0.000 0.970 421 N HN 0.439 nan 8.380 nan 0.000 0.467 422 N N 1.109 119.765 118.700 -0.075 0.000 2.895 422 N HA 0.035 4.774 4.740 -0.001 0.000 0.277 422 N C -1.125 174.338 175.510 -0.079 0.000 1.185 422 N CA 0.224 53.218 53.050 -0.093 0.000 1.106 422 N CB -0.151 38.294 38.487 -0.070 0.000 1.422 422 N HN -0.044 nan 8.380 nan 0.000 0.521 423 T N 0.502 114.980 114.554 -0.126 0.000 2.827 423 T HA 0.242 4.592 4.350 -0.001 0.000 0.328 423 T C -0.163 174.435 174.700 -0.170 0.000 1.598 423 T CA -0.542 61.511 62.100 -0.079 0.000 1.043 423 T CB -0.271 68.667 68.868 0.116 0.000 1.447 423 T HN 0.033 nan 8.240 nan 0.000 0.491 424 F N 1.378 121.291 119.950 -0.062 0.000 2.780 424 F HA 0.371 4.898 4.527 -0.001 0.000 0.299 424 F C 0.587 176.310 175.800 -0.130 0.000 1.146 424 F CA -0.097 57.824 58.000 -0.133 0.000 1.428 424 F CB -0.035 38.828 39.000 -0.229 0.000 1.115 424 F HN 0.474 nan 8.300 nan 0.000 0.583 425 Y N -0.266 120.140 120.300 0.177 0.000 2.340 425 Y HA 0.556 5.106 4.550 -0.001 0.000 0.327 425 Y C 1.159 177.113 175.900 0.090 0.000 1.321 425 Y CA -0.898 57.280 58.100 0.131 0.000 1.433 425 Y CB 0.715 39.245 38.460 0.116 0.000 1.373 425 Y HN -0.148 nan 8.280 nan 0.000 0.538 426 G N 0.124 109.090 108.800 0.277 0.000 4.665 426 G HA2 0.032 3.992 3.960 -0.001 0.000 0.227 426 G HA3 0.032 3.992 3.960 -0.001 0.000 0.227 426 G C -0.019 174.905 174.900 0.041 0.000 2.385 426 G CA -0.315 44.854 45.100 0.115 0.000 0.869 426 G HN 0.513 nan 8.290 nan 0.000 0.344 427 L N 1.259 122.511 121.223 0.049 0.000 2.044 427 L HA 0.466 4.806 4.340 -0.001 0.000 0.205 427 L C 1.247 178.022 176.870 -0.159 0.000 1.075 427 L CA 2.527 57.338 54.840 -0.048 0.000 0.747 427 L CB -0.167 41.904 42.059 0.020 0.000 0.903 427 L HN 0.611 nan 8.230 nan 0.000 0.435 428 S N -2.377 113.278 115.700 -0.076 0.000 2.643 428 S HA 0.878 5.347 4.470 -0.001 0.000 0.270 428 S C -0.845 173.747 174.600 -0.013 0.000 1.166 428 S CA -0.366 57.737 58.200 -0.161 0.000 0.815 428 S CB 1.343 64.464 63.200 -0.132 0.000 1.139 428 S HN 0.614 nan 8.310 nan 0.000 0.472 429 A N -0.490 122.307 122.820 -0.039 0.000 2.601 429 A HA 0.934 5.254 4.320 -0.001 0.000 0.291 429 A C -0.367 177.405 177.584 0.315 0.000 1.075 429 A CA -0.402 51.739 52.037 0.173 0.000 0.671 429 A CB 0.917 19.929 19.000 0.019 0.000 1.277 429 A HN 2.002 nan 8.150 nan 0.000 0.417 430 G N -0.201 108.893 108.800 0.489 0.000 2.591 430 G HA2 0.639 4.599 3.960 -0.001 0.000 0.306 430 G HA3 0.639 4.599 3.960 -0.001 0.000 0.306 430 G C -1.271 173.770 174.900 0.234 0.000 1.334 430 G CA -0.446 44.951 45.100 0.495 0.000 0.981 430 G HN 0.693 nan 8.290 nan 0.000 0.491 431 I N 0.908 121.469 120.570 -0.015 0.000 2.466 431 I HA 0.406 4.575 4.170 -0.001 0.000 0.289 431 I C -1.283 174.700 176.117 -0.225 0.000 1.026 431 I CA -0.624 60.691 61.300 0.026 0.000 1.078 431 I CB 2.281 40.332 38.000 0.084 0.000 1.249 431 I HN 0.269 nan 8.210 nan 0.000 0.429 432 F N 4.022 124.123 119.950 0.252 0.000 2.403 432 F HA 0.642 5.169 4.527 -0.000 0.000 0.355 432 F C 0.302 176.325 175.800 0.372 0.000 1.119 432 F CA -0.500 57.658 58.000 0.264 0.000 1.007 432 F CB 2.005 41.151 39.000 0.244 0.000 1.194 432 F HN 0.308 nan 8.300 nan 0.000 0.443 433 T N 1.413 116.193 114.554 0.377 0.000 2.827 433 T HA 0.216 4.565 4.350 -0.001 0.000 0.328 433 T C -0.343 174.462 174.700 0.175 0.000 1.598 433 T CA -0.731 61.558 62.100 0.316 0.000 1.043 433 T CB 1.007 70.020 68.868 0.242 0.000 1.447 433 T HN 0.752 nan 8.240 nan 0.000 0.491 434 N N 1.046 119.826 118.700 0.134 0.000 2.203 434 N HA 0.170 4.910 4.740 -0.001 0.000 0.207 434 N C -0.473 175.064 175.510 0.045 0.000 1.130 434 N CA -0.566 52.538 53.050 0.091 0.000 0.861 434 N CB 0.447 38.992 38.487 0.097 0.000 1.005 434 N HN 0.368 nan 8.380 nan 0.000 0.507 435 D N 1.160 121.568 120.400 0.014 0.000 2.316 435 D HA 0.195 4.835 4.640 -0.001 0.000 0.245 435 D C 1.180 177.461 176.300 -0.032 0.000 1.171 435 D CA -0.497 53.487 54.000 -0.026 0.000 0.856 435 D CB 1.027 41.776 40.800 -0.085 0.000 1.090 435 D HN 0.101 nan 8.370 nan 0.000 0.476 436 I N 2.597 123.155 120.570 -0.019 0.000 2.208 436 I HA -0.262 3.907 4.170 -0.001 0.000 0.245 436 I C 1.662 177.759 176.117 -0.033 0.000 1.097 436 I CA 1.131 62.420 61.300 -0.018 0.000 1.363 436 I CB -0.098 37.895 38.000 -0.011 0.000 1.051 436 I HN 0.479 nan 8.210 nan 0.000 0.413 437 D N 0.909 121.282 120.400 -0.045 0.000 2.097 437 D HA -0.166 4.473 4.640 -0.001 0.000 0.197 437 D C 2.200 178.455 176.300 -0.075 0.000 0.984 437 D CA 1.319 55.287 54.000 -0.053 0.000 0.826 437 D CB 0.124 40.892 40.800 -0.053 0.000 0.973 437 D HN 0.149 nan 8.370 nan 0.000 0.460 438 K N 0.071 120.400 120.400 -0.118 0.000 2.097 438 K HA -0.062 4.258 4.320 -0.001 0.000 0.206 438 K C 2.153 178.702 176.600 -0.084 0.000 1.049 438 K CA 0.905 57.092 56.287 -0.167 0.000 0.933 438 K CB -0.113 32.158 32.500 -0.381 0.000 0.717 438 K HN 0.113 nan 8.250 nan 0.000 0.442 439 A N 1.721 124.509 122.820 -0.055 0.000 1.865 439 A HA -0.182 4.138 4.320 -0.001 0.000 0.217 439 A C 2.138 179.704 177.584 -0.030 0.000 1.191 439 A CA 1.468 53.491 52.037 -0.024 0.000 0.623 439 A CB -0.562 18.427 19.000 -0.018 0.000 0.826 439 A HN 0.162 nan 8.150 nan 0.000 0.444 440 I N -0.326 120.224 120.570 -0.034 0.000 2.206 440 I HA -0.180 3.990 4.170 -0.001 0.000 0.239 440 I C 2.914 179.009 176.117 -0.036 0.000 1.078 440 I CA 1.773 63.053 61.300 -0.033 0.000 1.367 440 I CB -0.747 37.237 38.000 -0.027 0.000 1.078 440 I HN 0.535 nan 8.210 nan 0.000 0.413 441 T N -1.008 113.522 114.554 -0.040 0.000 2.821 441 T HA -0.079 4.271 4.350 -0.001 0.000 0.267 441 T C 1.832 176.508 174.700 -0.039 0.000 1.046 441 T CA 1.130 63.206 62.100 -0.039 0.000 1.139 441 T CB -0.870 67.973 68.868 -0.042 0.000 0.871 441 T HN 0.115 nan 8.240 nan 0.000 0.454 442 V N 2.806 122.698 119.914 -0.036 0.000 2.427 442 V HA -0.132 3.987 4.120 -0.001 0.000 0.248 442 V C 3.204 179.278 176.094 -0.034 0.000 1.051 442 V CA 1.885 64.174 62.300 -0.018 0.000 1.048 442 V CB -0.957 30.889 31.823 0.039 0.000 0.666 442 V HN 0.789 nan 8.190 nan 0.000 0.456 443 S N -0.369 115.306 115.700 -0.040 0.000 2.423 443 S HA -0.161 4.308 4.470 -0.001 0.000 0.231 443 S C 2.001 176.548 174.600 -0.089 0.000 1.014 443 S CA 1.555 59.712 58.200 -0.073 0.000 0.965 443 S CB -0.421 62.733 63.200 -0.075 0.000 0.785 443 S HN 0.492 nan 8.310 nan 0.000 0.495 444 S N 2.009 117.671 115.700 -0.063 0.000 2.406 444 S HA 0.243 4.712 4.470 -0.001 0.000 0.228 444 S C 2.190 176.758 174.600 -0.053 0.000 1.020 444 S CA 0.822 58.991 58.200 -0.052 0.000 0.965 444 S CB -0.535 62.644 63.200 -0.034 0.000 0.798 444 S HN 0.776 nan 8.310 nan 0.000 0.488 445 A N 0.835 123.621 122.820 -0.057 0.000 2.067 445 A HA 0.265 4.585 4.320 -0.001 0.000 0.217 445 A C 0.818 178.352 177.584 -0.083 0.000 1.156 445 A CA 0.346 52.349 52.037 -0.057 0.000 0.683 445 A CB -0.311 18.658 19.000 -0.051 0.000 0.808 445 A HN 0.397 nan 8.150 nan 0.000 0.455 446 L N 0.688 121.841 121.223 -0.117 0.000 2.380 446 L HA 0.120 4.460 4.340 -0.001 0.000 0.273 446 L C 0.076 176.796 176.870 -0.250 0.000 1.138 446 L CA -0.205 54.539 54.840 -0.161 0.000 0.832 446 L CB 0.803 42.764 42.059 -0.162 0.000 1.124 446 L HN 0.372 nan 8.230 nan 0.000 0.454 447 Q N 2.831 122.489 119.800 -0.237 0.000 3.006 447 Q HA 0.273 4.613 4.340 -0.001 0.000 0.260 447 Q C -0.851 174.789 176.000 -0.599 0.000 1.356 447 Q CA -0.159 55.445 55.803 -0.332 0.000 1.070 447 Q CB 0.595 29.323 28.738 -0.018 0.000 1.507 447 Q HN 0.525 nan 8.270 nan 0.000 0.568 448 S N -0.842 114.254 115.700 -1.006 0.000 2.541 448 S HA 0.421 4.890 4.470 -0.001 0.000 0.280 448 S C 0.967 174.936 174.600 -1.052 0.000 1.112 448 S CA -0.664 57.061 58.200 -0.792 0.000 0.925 448 S CB 1.750 64.712 63.200 -0.397 0.000 1.067 448 S HN 0.629 nan 8.310 nan 0.000 0.479 449 G N 1.561 110.041 108.800 -0.533 0.000 2.440 449 G HA2 -0.014 3.946 3.960 -0.001 0.000 0.218 449 G HA3 -0.014 3.946 3.960 -0.001 0.000 0.218 449 G C 0.246 174.956 174.900 -0.315 0.000 1.154 449 G CA 0.940 45.919 45.100 -0.203 0.000 0.767 449 G HN 0.602 nan 8.290 nan 0.000 0.552 450 T N -0.347 113.929 114.554 -0.463 0.000 2.841 450 T HA 0.549 4.899 4.350 -0.001 0.000 0.283 450 T C -1.092 173.161 174.700 -0.744 0.000 1.000 450 T CA -0.426 61.318 62.100 -0.594 0.000 0.977 450 T CB 2.741 71.177 68.868 -0.719 0.000 0.979 450 T HN -0.056 nan 8.240 nan 0.000 0.446 451 V N 3.544 123.066 119.914 -0.653 0.000 2.443 451 V HA 0.419 4.538 4.120 -0.001 0.000 0.293 451 V C -0.773 175.053 176.094 -0.448 0.000 1.021 451 V CA -1.062 60.947 62.300 -0.485 0.000 0.848 451 V CB 1.365 33.019 31.823 -0.280 0.000 0.998 451 V HN 0.786 nan 8.190 nan 0.000 0.424 452 W N 3.460 124.654 121.300 -0.178 0.000 2.376 452 W HA 0.659 5.319 4.660 -0.001 0.000 0.322 452 W C -0.561 175.799 176.519 -0.265 0.000 1.160 452 W CA -0.684 56.527 57.345 -0.223 0.000 1.218 452 W CB 1.875 31.160 29.460 -0.292 0.000 1.205 452 W HN 0.267 nan 8.180 nan 0.000 0.559 453 V N 4.451 124.328 119.914 -0.062 0.000 2.409 453 V HA 0.132 4.251 4.120 -0.001 0.000 0.291 453 V C 0.199 176.118 176.094 -0.290 0.000 1.020 453 V CA -0.897 61.290 62.300 -0.188 0.000 0.848 453 V CB 1.171 32.941 31.823 -0.088 0.000 0.990 453 V HN 0.686 nan 8.190 nan 0.000 0.430 454 N N 1.919 120.275 118.700 -0.573 0.000 2.714 454 N HA -0.180 4.560 4.740 -0.001 0.000 0.250 454 N C -0.221 175.046 175.510 -0.405 0.000 1.117 454 N CA 1.327 54.149 53.050 -0.379 0.000 0.719 454 N CB -1.202 37.272 38.487 -0.022 0.000 1.081 454 N HN 1.063 nan 8.380 nan 0.000 0.557 455 C N -4.348 114.508 119.300 -0.740 0.000 3.253 455 C HA 0.826 5.286 4.460 -0.001 0.000 0.362 455 C C -1.114 173.455 174.990 -0.702 0.000 1.487 455 C CA -1.263 56.948 59.018 -1.345 0.000 1.179 455 C CB 1.724 28.944 27.740 -0.867 0.000 1.660 455 C HN 0.290 nan 8.230 nan 0.000 0.438 456 Y N -0.572 119.172 120.300 -0.926 0.000 2.662 456 Y HA 0.497 5.047 4.550 -0.001 0.000 0.334 456 Y C 0.727 175.963 175.900 -1.107 0.000 1.185 456 Y CA 0.731 58.314 58.100 -0.861 0.000 1.074 456 Y CB 1.527 39.907 38.460 -0.134 0.000 1.330 456 Y HN 1.504 nan 8.280 nan 0.000 0.458 457 S N 0.119 114.566 115.700 -2.090 0.000 3.270 457 S HA -0.164 4.306 4.470 -0.001 0.000 0.293 457 S C -0.481 173.711 174.600 -0.680 0.000 1.278 457 S CA 0.859 58.405 58.200 -1.091 0.000 1.038 457 S CB -1.926 61.065 63.200 -0.348 0.000 1.218 457 S HN 0.558 nan 8.310 nan 0.000 0.659 458 V N 2.287 121.723 119.914 -0.797 0.000 2.352 458 V HA 0.314 4.434 4.120 -0.001 0.000 0.253 458 V C 0.337 176.588 176.094 0.262 0.000 1.083 458 V CA -0.112 62.115 62.300 -0.121 0.000 0.993 458 V CB 0.750 32.551 31.823 -0.037 0.000 1.111 458 V HN 0.276 nan 8.190 nan 0.000 0.490 459 V N 4.159 124.144 119.914 0.118 0.000 2.495 459 V HA 0.606 4.726 4.120 -0.001 0.000 0.298 459 V C 0.122 176.260 176.094 0.073 0.000 1.031 459 V CA -0.079 62.307 62.300 0.143 0.000 0.871 459 V CB 1.974 33.808 31.823 0.018 0.000 0.988 459 V HN 0.774 nan 8.190 nan 0.000 0.432 460 S N 2.419 118.150 115.700 0.052 0.000 2.634 460 S HA 0.746 5.216 4.470 -0.001 0.000 0.296 460 S C 1.081 175.591 174.600 -0.150 0.000 1.104 460 S CA 0.220 58.402 58.200 -0.029 0.000 0.920 460 S CB 2.039 65.221 63.200 -0.029 0.000 1.111 460 S HN 0.929 nan 8.310 nan 0.000 0.493 461 A N 1.725 124.391 122.820 -0.257 0.000 1.930 461 A HA -0.060 4.260 4.320 -0.001 0.000 0.217 461 A C 1.853 178.908 177.584 -0.881 0.000 1.175 461 A CA 1.313 53.041 52.037 -0.514 0.000 0.627 461 A CB -0.509 18.215 19.000 -0.460 0.000 0.815 461 A HN 0.822 nan 8.150 nan 0.000 0.443 462 Q N -0.676 118.659 119.800 -0.774 0.000 2.466 462 Q HA 0.059 4.399 4.340 -0.001 0.000 0.210 462 Q C -0.004 175.906 176.000 -0.150 0.000 0.961 462 Q CA 0.278 55.724 55.803 -0.594 0.000 0.953 462 Q CB -1.039 27.564 28.738 -0.225 0.000 1.011 462 Q HN 0.510 nan 8.270 nan 0.000 0.516 463 C N 4.146 123.373 119.300 -0.122 0.000 2.351 463 C HA 0.517 4.977 4.460 -0.001 0.000 0.326 463 C C -2.149 172.887 174.990 0.077 0.000 1.272 463 C CA -1.542 57.488 59.018 0.020 0.000 1.650 463 C CB 1.595 29.365 27.740 0.049 0.000 2.257 463 C HN 0.304 nan 8.230 nan 0.000 0.505 464 P HA 0.235 nan 4.420 nan 0.000 0.271 464 P C -1.092 176.348 177.300 0.232 0.000 1.216 464 P CA 0.141 63.362 63.100 0.201 0.000 0.776 464 P CB 0.734 32.602 31.700 0.279 0.000 0.881 465 F N 2.326 122.324 119.950 0.079 0.000 2.557 465 F HA 0.683 5.209 4.527 -0.001 0.000 0.316 465 F C -0.293 175.592 175.800 0.141 0.000 1.141 465 F CA 0.217 58.289 58.000 0.120 0.000 0.922 465 F CB 2.085 41.228 39.000 0.238 0.000 1.194 465 F HN 0.634 nan 8.300 nan 0.000 0.443 466 G N 2.274 110.741 108.800 -0.556 0.000 2.356 466 G HA2 0.502 4.462 3.960 -0.001 0.000 0.294 466 G HA3 0.502 4.462 3.960 -0.001 0.000 0.294 466 G C -1.698 173.011 174.900 -0.318 0.000 1.423 466 G CA -0.209 44.695 45.100 -0.328 0.000 0.806 466 G HN 1.016 nan 8.290 nan 0.000 0.527 467 G N -1.351 107.383 108.800 -0.109 0.000 2.537 467 G HA2 0.694 4.654 3.960 -0.001 0.000 0.308 467 G HA3 0.694 4.654 3.960 -0.001 0.000 0.308 467 G C -1.086 173.948 174.900 0.223 0.000 1.237 467 G CA -0.719 44.402 45.100 0.036 0.000 0.968 467 G HN 0.370 nan 8.290 nan 0.000 0.481 468 F N 0.488 120.398 119.950 -0.068 0.000 2.375 468 F HA 0.490 5.017 4.527 -0.001 0.000 0.313 468 F C 1.520 177.323 175.800 0.005 0.000 1.176 468 F CA -0.670 57.305 58.000 -0.041 0.000 1.142 468 F CB 0.898 39.870 39.000 -0.045 0.000 1.275 468 F HN 0.684 nan 8.300 nan 0.000 0.544 469 K N -0.143 120.355 120.400 0.164 0.000 2.020 469 K HA -0.312 4.008 4.320 -0.001 0.000 0.142 469 K C 0.769 177.433 176.600 0.108 0.000 1.458 469 K CA 1.970 58.336 56.287 0.132 0.000 0.544 469 K CB -0.906 31.699 32.500 0.175 0.000 0.566 469 K HN 0.567 nan 8.250 nan 0.000 0.927 470 M N 1.022 120.692 119.600 0.117 0.000 2.639 470 M HA 0.010 4.489 4.480 -0.001 0.000 0.220 470 M C 0.765 177.142 176.300 0.129 0.000 1.155 470 M CA 0.548 55.882 55.300 0.056 0.000 1.003 470 M CB 0.152 32.718 32.600 -0.057 0.000 1.725 470 M HN 0.265 nan 8.290 nan 0.000 0.489 471 S N 0.495 116.312 115.700 0.195 0.000 2.605 471 S HA 0.399 4.868 4.470 -0.001 0.000 0.217 471 S C 0.676 175.360 174.600 0.139 0.000 0.958 471 S CA 0.204 58.547 58.200 0.237 0.000 0.919 471 S CB 0.213 63.551 63.200 0.230 0.000 0.780 471 S HN 0.756 nan 8.310 nan 0.000 0.507 472 G N 1.019 109.882 108.800 0.105 0.000 2.351 472 G HA2 0.076 4.036 3.960 -0.001 0.000 0.353 472 G HA3 0.076 4.036 3.960 -0.001 0.000 0.353 472 G C -1.810 173.110 174.900 0.034 0.000 1.358 472 G CA -1.138 44.008 45.100 0.077 0.000 0.995 472 G HN 0.269 nan 8.290 nan 0.000 0.611 473 N N -0.087 118.628 118.700 0.026 0.000 2.258 473 N HA 0.670 5.410 4.740 -0.001 0.000 0.299 473 N C 0.283 175.784 175.510 -0.015 0.000 1.047 473 N CA 0.311 53.353 53.050 -0.012 0.000 0.814 473 N CB 2.144 40.622 38.487 -0.015 0.000 1.413 473 N HN 1.956 nan 8.380 nan 0.000 0.478 474 G N 1.190 109.964 108.800 -0.044 0.000 2.829 474 G HA2 -0.206 3.754 3.960 -0.001 0.000 0.628 474 G HA3 -0.206 3.754 3.960 -0.001 0.000 0.628 474 G C -1.147 173.750 174.900 -0.005 0.000 1.412 474 G CA -0.763 44.315 45.100 -0.036 0.000 0.864 474 G HN 0.433 nan 8.290 nan 0.000 0.544 475 R N 0.379 120.894 120.500 0.024 0.000 2.803 475 R HA 0.603 4.942 4.340 -0.001 0.000 0.276 475 R C -0.075 176.302 176.300 0.129 0.000 0.978 475 R CA -0.695 55.452 56.100 0.078 0.000 0.939 475 R CB 1.725 32.077 30.300 0.086 0.000 1.179 475 R HN 0.757 nan 8.270 nan 0.000 0.472 476 E N 1.912 122.224 120.200 0.188 0.000 2.244 476 E HA 0.507 4.857 4.350 -0.001 0.000 0.266 476 E C -0.059 176.570 176.600 0.049 0.000 0.914 476 E CA -0.831 55.660 56.400 0.152 0.000 0.794 476 E CB 1.834 31.688 29.700 0.256 0.000 1.210 476 E HN 0.319 nan 8.360 nan 0.000 0.414 477 L N 0.062 121.274 121.223 -0.017 0.000 1.587 477 L HA -0.328 4.012 4.340 -0.001 0.000 0.352 477 L C 0.760 177.795 176.870 0.276 0.000 1.064 477 L CA 1.019 55.893 54.840 0.055 0.000 1.224 477 L CB -1.432 40.413 42.059 -0.356 0.000 0.539 477 L HN 1.012 nan 8.230 nan 0.000 0.241 478 G N -0.393 108.612 108.800 0.342 0.000 2.804 478 G HA2 -0.280 3.680 3.960 -0.001 0.000 0.230 478 G HA3 -0.280 3.680 3.960 -0.001 0.000 0.230 478 G C 0.377 175.507 174.900 0.384 0.000 1.386 478 G CA 0.897 46.207 45.100 0.350 0.000 0.875 478 G HN 1.144 nan 8.290 nan 0.000 0.557 479 E N -1.019 119.286 120.200 0.176 0.000 2.047 479 E HA -0.136 4.213 4.350 -0.001 0.000 0.191 479 E C 2.203 178.685 176.600 -0.197 0.000 0.987 479 E CA 1.821 58.110 56.400 -0.185 0.000 0.799 479 E CB -0.165 29.411 29.700 -0.206 0.000 0.752 479 E HN 0.619 nan 8.360 nan 0.000 0.449 480 Y N 0.291 120.626 120.300 0.057 0.000 2.224 480 Y HA -0.050 4.500 4.550 -0.001 0.000 0.289 480 Y C 2.486 178.447 175.900 0.102 0.000 1.146 480 Y CA 1.231 59.361 58.100 0.049 0.000 1.182 480 Y CB -0.990 37.489 38.460 0.032 0.000 0.983 480 Y HN 0.186 nan 8.280 nan 0.000 0.524 481 G N -0.899 108.078 108.800 0.295 0.000 2.432 481 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.219 481 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.219 481 G C 1.303 176.308 174.900 0.176 0.000 1.135 481 G CA 0.693 45.927 45.100 0.223 0.000 0.767 481 G HN 0.330 nan 8.290 nan 0.000 0.550 482 F N -0.161 119.766 119.950 -0.040 0.000 2.502 482 F HA 0.112 4.638 4.527 -0.001 0.000 0.298 482 F C 2.287 178.064 175.800 -0.040 0.000 1.111 482 F CA 0.638 58.584 58.000 -0.090 0.000 1.445 482 F CB -0.237 38.500 39.000 -0.439 0.000 1.081 482 F HN 0.257 nan 8.300 nan 0.000 0.558 483 H N 0.424 119.527 119.070 0.054 0.000 2.502 483 H HA -0.041 4.515 4.556 -0.001 0.000 0.283 483 H C 1.489 176.807 175.328 -0.016 0.000 1.015 483 H CA 1.015 57.071 56.048 0.013 0.000 1.298 483 H CB 0.386 30.162 29.762 0.024 0.000 1.411 483 H HN 0.206 nan 8.280 nan 0.000 0.556 484 E N 0.200 120.393 120.200 -0.012 0.000 2.338 484 E HA -0.144 4.206 4.350 -0.001 0.000 0.197 484 E C 0.438 176.795 176.600 -0.405 0.000 1.007 484 E CA 0.510 56.799 56.400 -0.186 0.000 0.849 484 E CB -0.096 29.486 29.700 -0.197 0.000 0.774 484 E HN 0.587 nan 8.360 nan 0.000 0.506 485 Y N 0.696 120.919 120.300 -0.130 0.000 2.658 485 Y HA 0.084 4.634 4.550 -0.001 0.000 0.276 485 Y C 0.649 176.479 175.900 -0.117 0.000 1.167 485 Y CA -0.157 57.864 58.100 -0.132 0.000 1.230 485 Y CB 0.471 38.829 38.460 -0.169 0.000 1.144 485 Y HN -0.137 nan 8.280 nan 0.000 0.529 486 T N -3.341 111.151 114.554 -0.103 0.000 2.916 486 T HA 0.628 4.978 4.350 -0.001 0.000 0.292 486 T C -0.967 173.638 174.700 -0.159 0.000 1.055 486 T CA -0.976 61.059 62.100 -0.107 0.000 1.009 486 T CB 2.821 71.594 68.868 -0.159 0.000 1.118 486 T HN -0.030 nan 8.240 nan 0.000 0.497 487 E N 1.053 121.202 120.200 -0.084 0.000 2.216 487 E HA 0.529 4.879 4.350 -0.001 0.000 0.260 487 E C -1.131 175.440 176.600 -0.048 0.000 0.880 487 E CA -0.712 55.646 56.400 -0.069 0.000 0.765 487 E CB 1.441 31.129 29.700 -0.020 0.000 1.174 487 E HN 0.641 nan 8.360 nan 0.000 0.417 488 V N 4.826 124.706 119.914 -0.057 0.000 2.555 488 V HA 0.266 4.386 4.120 -0.001 0.000 0.286 488 V C 0.163 176.242 176.094 -0.024 0.000 1.044 488 V CA -0.110 62.174 62.300 -0.025 0.000 1.026 488 V CB 1.061 32.885 31.823 0.001 0.000 0.981 488 V HN 0.592 nan 8.190 nan 0.000 0.480 489 K N 2.876 123.261 120.400 -0.026 0.000 2.426 489 K HA 0.529 4.849 4.320 -0.001 0.000 0.254 489 K C -0.696 175.844 176.600 -0.099 0.000 0.936 489 K CA -0.389 55.867 56.287 -0.051 0.000 0.801 489 K CB 1.647 34.126 32.500 -0.036 0.000 1.139 489 K HN 0.707 nan 8.250 nan 0.000 0.424 490 T N 2.935 117.409 114.554 -0.133 0.000 2.767 490 T HA 0.317 4.667 4.350 -0.001 0.000 0.288 490 T C -0.814 173.708 174.700 -0.297 0.000 0.963 490 T CA -0.575 61.401 62.100 -0.207 0.000 1.019 490 T CB 1.107 69.879 68.868 -0.161 0.000 0.923 490 T HN 0.278 nan 8.240 nan 0.000 0.468 491 V N 4.258 123.856 119.914 -0.527 0.000 2.350 491 V HA 0.394 4.514 4.120 -0.001 0.000 0.285 491 V C 0.215 175.984 176.094 -0.542 0.000 1.014 491 V CA -0.702 61.240 62.300 -0.597 0.000 0.831 491 V CB 1.507 32.738 31.823 -0.986 0.000 1.000 491 V HN 0.940 nan 8.190 nan 0.000 0.433 492 T N 6.798 121.182 114.554 -0.283 0.000 2.772 492 T HA 0.633 4.983 4.350 -0.001 0.000 0.288 492 T C -0.210 174.494 174.700 0.007 0.000 0.994 492 T CA -0.090 61.913 62.100 -0.161 0.000 0.951 492 T CB 0.681 69.436 68.868 -0.189 0.000 0.933 492 T HN 0.385 nan 8.240 nan 0.000 0.447 493 I N 3.080 123.732 120.570 0.137 0.000 2.378 493 I HA 0.387 4.556 4.170 -0.001 0.000 0.291 493 I C 0.394 176.710 176.117 0.331 0.000 0.992 493 I CA -0.994 60.449 61.300 0.238 0.000 1.154 493 I CB 1.688 39.870 38.000 0.304 0.000 1.315 493 I HN 0.364 nan 8.210 nan 0.000 0.448 494 K N 7.982 128.547 120.400 0.276 0.000 2.379 494 K HA 0.442 4.762 4.320 -0.001 0.000 0.284 494 K C -0.696 175.909 176.600 0.008 0.000 1.044 494 K CA -0.158 56.202 56.287 0.122 0.000 0.974 494 K CB 0.641 33.203 32.500 0.103 0.000 0.962 494 K HN 0.659 nan 8.250 nan 0.000 0.474 495 I N 0.664 121.166 120.570 -0.112 0.000 2.892 495 I HA 0.307 4.476 4.170 -0.001 0.000 0.306 495 I C 1.017 177.058 176.117 -0.126 0.000 1.078 495 I CA -0.838 60.421 61.300 -0.068 0.000 1.032 495 I CB 2.126 40.116 38.000 -0.016 0.000 1.229 495 I HN 0.705 nan 8.210 nan 0.000 0.435 496 S N 1.975 117.626 115.700 -0.081 0.000 2.348 496 S HA -0.157 4.313 4.470 -0.001 0.000 0.221 496 S C 0.731 175.279 174.600 -0.087 0.000 1.033 496 S CA 1.006 59.158 58.200 -0.080 0.000 1.010 496 S CB -0.255 62.914 63.200 -0.052 0.000 0.891 496 S HN 0.842 nan 8.310 nan 0.000 0.442 497 Q N 0.280 120.038 119.800 -0.071 0.000 2.268 497 Q HA 0.397 4.737 4.340 -0.001 0.000 0.266 497 Q C -1.612 174.362 176.000 -0.043 0.000 1.006 497 Q CA -0.668 55.100 55.803 -0.060 0.000 0.824 497 Q CB 1.685 30.398 28.738 -0.043 0.000 1.306 497 Q HN 0.412 nan 8.270 nan 0.000 0.424 498 K N 3.193 123.574 120.400 -0.031 0.000 2.144 498 K HA 0.383 4.703 4.320 -0.001 0.000 0.270 498 K C -0.998 175.606 176.600 0.007 0.000 1.005 498 K CA -0.249 56.040 56.287 0.003 0.000 0.932 498 K CB 0.843 33.363 32.500 0.034 0.000 1.021 498 K HN 0.628 nan 8.250 nan 0.000 0.462 499 N N 1.260 119.968 118.700 0.013 0.000 2.235 499 N HA 0.101 4.841 4.740 -0.001 0.000 0.293 499 N C -0.919 174.606 175.510 0.024 0.000 1.083 499 N CA -0.474 52.582 53.050 0.011 0.000 0.801 499 N CB 2.109 40.593 38.487 -0.005 0.000 1.559 499 N HN 0.783 nan 8.380 nan 0.000 0.472 500 S N 0.000 115.715 115.700 0.024 0.000 2.498 500 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 500 S CA 0.000 58.219 58.200 0.032 0.000 1.107 500 S CB 0.000 63.215 63.200 0.026 0.000 0.593 500 S HN 0.000 nan 8.310 nan 0.000 0.517