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 1zn3_1_A DATA FIRST_RESID 1 DATA SEQUENCE PKINSFNYND PVNDRTILYI KPGGCQEFYK SFNIMKNIWI IPERNVIGTT DATA SEQUENCE PQDFHPPTSL KNGDSSYYDP NYLQSDEEKD RFLKIVTKIF NRINNNLSGG DATA SEQUENCE ILLEELSKAN PYLGNDNTPD NQFHIGDASA VEIKFSNGSQ DILLPNVIIM DATA SEQUENCE GAEPDLFETN SSNISLRNNY MPSNHGFGSI AIVTFSPEYS FRFNDNSMNE DATA SEQUENCE FIQDPALTLM HELIHSLHGL YGAKGITTKY TITQKQNPLI TNIRGTNIEE DATA SEQUENCE FLTFGGTDLN IITSAQSNDI YTNLLADYKK IASKLSKVQV SNPLLNPYKD DATA SEQUENCE VFEAKYGLDK DASGIYSVNI NKFNDIFKKL YSFTAFDLAT KFQVKCRQTY DATA SEQUENCE IGQYKYFKLS NLLNDSIYNI SEGYNINNLK VNFRGQNANL NPRIITPITG DATA SEQUENCE RGLVKKIIRF C VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.303 177.300 0.006 0.000 1.155 1 P CA 0.000 63.106 63.100 0.011 0.000 0.800 1 P CB 0.000 31.714 31.700 0.023 0.000 0.726 2 K N 0.640 121.035 120.400 -0.008 0.000 2.130 2 K HA 0.579 4.899 4.320 -0.000 0.000 0.268 2 K C -0.363 176.218 176.600 -0.032 0.000 0.983 2 K CA -0.455 55.817 56.287 -0.024 0.000 0.893 2 K CB 0.911 33.388 32.500 -0.039 0.000 1.066 2 K HN 0.364 nan 8.250 nan 0.000 0.450 3 I N 2.748 123.292 120.570 -0.044 0.000 2.354 3 I HA 0.205 4.375 4.170 -0.000 0.000 0.292 3 I C 0.025 176.046 176.117 -0.160 0.000 0.989 3 I CA -0.834 60.425 61.300 -0.068 0.000 1.188 3 I CB 1.142 39.136 38.000 -0.010 0.000 1.342 3 I HN 0.307 nan 8.210 nan 0.000 0.457 4 N N 4.150 122.706 118.700 -0.241 0.000 2.455 4 N HA 0.277 5.017 4.740 -0.000 0.000 0.280 4 N C -0.572 174.577 175.510 -0.601 0.000 1.055 4 N CA -0.152 52.614 53.050 -0.472 0.000 0.961 4 N CB 1.486 39.640 38.487 -0.555 0.000 1.121 4 N HN 0.407 nan 8.380 nan 0.000 0.476 5 S N 2.265 117.582 115.700 -0.639 0.000 2.433 5 S HA 0.564 5.034 4.470 -0.000 0.000 0.310 5 S C -0.643 173.612 174.600 -0.575 0.000 1.097 5 S CA -0.548 57.379 58.200 -0.456 0.000 1.103 5 S CB 0.226 63.279 63.200 -0.245 0.000 0.992 5 S HN 0.295 nan 8.310 nan 0.000 0.469 6 F N 1.618 121.488 119.950 -0.133 0.000 2.579 6 F HA 0.496 5.023 4.527 -0.000 0.000 0.324 6 F C 0.670 176.357 175.800 -0.189 0.000 1.058 6 F CA -1.100 56.815 58.000 -0.142 0.000 0.944 6 F CB 1.243 40.136 39.000 -0.179 0.000 1.245 6 F HN 0.346 nan 8.300 nan 0.000 0.477 7 N N 0.412 119.179 118.700 0.112 0.000 2.456 7 N HA 0.076 4.816 4.740 -0.000 0.000 0.296 7 N C 0.399 175.917 175.510 0.013 0.000 1.102 7 N CA -0.456 52.623 53.050 0.048 0.000 0.924 7 N CB 1.337 39.873 38.487 0.083 0.000 1.186 7 N HN 0.703 nan 8.380 nan 0.000 0.492 8 Y N 2.665 122.905 120.300 -0.100 0.000 2.256 8 Y HA -0.210 4.340 4.550 -0.000 0.000 0.288 8 Y C 1.743 177.777 175.900 0.223 0.000 1.155 8 Y CA 1.853 59.944 58.100 -0.014 0.000 1.203 8 Y CB 0.028 38.510 38.460 0.038 0.000 0.980 8 Y HN 0.618 nan 8.280 nan 0.000 0.530 9 N N -0.862 117.941 118.700 0.171 0.000 2.461 9 N HA -0.052 4.688 4.740 -0.000 0.000 0.188 9 N C -0.752 174.807 175.510 0.082 0.000 1.134 9 N CA 0.394 53.509 53.050 0.108 0.000 0.878 9 N CB -0.689 37.880 38.487 0.135 0.000 0.972 9 N HN 0.070 nan 8.380 nan 0.000 0.456 10 D N 3.195 123.671 120.400 0.126 0.000 2.487 10 D HA 0.066 4.706 4.640 -0.000 0.000 0.243 10 D C -2.018 174.315 176.300 0.056 0.000 1.154 10 D CA -0.995 53.083 54.000 0.131 0.000 0.876 10 D CB 0.622 41.566 40.800 0.241 0.000 1.161 10 D HN 0.320 nan 8.370 nan 0.000 0.478 11 P HA -0.078 nan 4.420 nan 0.000 0.266 11 P C -0.105 177.145 177.300 -0.083 0.000 1.193 11 P CA -0.297 62.790 63.100 -0.022 0.000 0.770 11 P CB 0.631 32.333 31.700 0.003 0.000 0.836 12 V N 3.780 123.609 119.914 -0.142 0.000 2.493 12 V HA -0.099 4.021 4.120 -0.000 0.000 0.292 12 V C 1.561 177.588 176.094 -0.112 0.000 1.016 12 V CA 0.796 62.960 62.300 -0.226 0.000 1.097 12 V CB -0.562 31.082 31.823 -0.298 0.000 0.947 12 V HN 0.722 nan 8.190 nan 0.000 0.479 13 N N 1.920 120.561 118.700 -0.098 0.000 2.177 13 N HA 0.088 4.828 4.740 -0.000 0.000 0.218 13 N C 0.106 175.617 175.510 0.001 0.000 1.182 13 N CA -0.155 52.876 53.050 -0.032 0.000 0.882 13 N CB 0.227 38.708 38.487 -0.010 0.000 1.052 13 N HN 0.598 nan 8.380 nan 0.000 0.519 14 D N -0.266 120.151 120.400 0.029 0.000 2.983 14 D HA -0.212 4.428 4.640 -0.000 0.000 0.225 14 D C 0.596 177.000 176.300 0.173 0.000 1.174 14 D CA 0.756 54.861 54.000 0.174 0.000 0.831 14 D CB -0.726 40.146 40.800 0.121 0.000 1.104 14 D HN 0.627 nan 8.370 nan 0.000 0.421 15 R N -1.302 119.276 120.500 0.130 0.000 3.901 15 R HA 0.100 4.440 4.340 -0.000 0.000 0.145 15 R C 2.112 178.536 176.300 0.207 0.000 1.166 15 R CA 0.758 56.951 56.100 0.155 0.000 1.031 15 R CB -0.454 29.894 30.300 0.081 0.000 1.380 15 R HN 0.172 nan 8.270 nan 0.000 0.464 16 T N -0.925 113.671 114.554 0.070 0.000 3.044 16 T HA 0.404 4.754 4.350 -0.000 0.000 0.250 16 T C 0.835 175.394 174.700 -0.235 0.000 1.081 16 T CA 0.199 62.238 62.100 -0.101 0.000 1.040 16 T CB 0.258 69.133 68.868 0.011 0.000 0.962 16 T HN -0.014 nan 8.240 nan 0.000 0.506 17 I N 2.480 122.956 120.570 -0.156 0.000 2.468 17 I HA 0.540 4.710 4.170 -0.000 0.000 0.285 17 I C -1.243 174.692 176.117 -0.304 0.000 1.039 17 I CA -1.230 59.844 61.300 -0.377 0.000 1.074 17 I CB 1.774 39.449 38.000 -0.542 0.000 1.228 17 I HN 0.148 nan 8.210 nan 0.000 0.436 18 L N 3.856 124.864 121.223 -0.359 0.000 2.816 18 L HA 0.607 4.947 4.340 -0.000 0.000 0.262 18 L C -1.590 174.908 176.870 -0.620 0.000 1.106 18 L CA -1.063 53.477 54.840 -0.499 0.000 0.973 18 L CB 0.498 42.411 42.059 -0.243 0.000 1.570 18 L HN 0.171 nan 8.230 nan 0.000 0.379 19 Y N 0.570 120.743 120.300 -0.211 0.000 2.361 19 Y HA 0.819 5.369 4.550 -0.000 0.000 0.332 19 Y C -0.066 175.811 175.900 -0.040 0.000 1.101 19 Y CA -0.596 57.437 58.100 -0.112 0.000 1.137 19 Y CB 1.382 39.767 38.460 -0.126 0.000 1.207 19 Y HN 0.331 nan 8.280 nan 0.000 0.463 20 I N 2.722 123.423 120.570 0.218 0.000 2.689 20 I HA 0.392 4.561 4.170 -0.000 0.000 0.299 20 I C -0.701 175.446 176.117 0.050 0.000 1.059 20 I CA -1.171 60.197 61.300 0.113 0.000 1.055 20 I CB 2.416 40.390 38.000 -0.044 0.000 1.243 20 I HN 0.463 nan 8.210 nan 0.000 0.425 21 K N 7.017 127.320 120.400 -0.163 0.000 2.575 21 K HA 0.492 4.812 4.320 -0.000 0.000 0.236 21 K C -2.752 173.727 176.600 -0.203 0.000 0.976 21 K CA -1.501 54.513 56.287 -0.455 0.000 0.985 21 K CB 1.462 33.294 32.500 -1.113 0.000 1.198 21 K HN 0.148 nan 8.250 nan 0.000 0.464 22 P HA 0.064 nan 4.420 nan 0.000 0.272 22 P C -0.164 177.116 177.300 -0.033 0.000 1.230 22 P CA -0.262 62.834 63.100 -0.007 0.000 0.788 22 P CB 0.757 32.502 31.700 0.074 0.000 0.949 23 G N 0.406 109.197 108.800 -0.016 0.000 2.380 23 G HA2 0.348 4.308 3.960 -0.000 0.000 0.242 23 G HA3 0.348 4.308 3.960 -0.000 0.000 0.242 23 G C 0.907 175.809 174.900 0.003 0.000 1.298 23 G CA 0.256 45.347 45.100 -0.015 0.000 0.878 23 G HN 0.867 nan 8.290 nan 0.000 0.542 24 G N -0.304 108.492 108.800 -0.006 0.000 2.157 24 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.248 24 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.248 24 G C 0.359 175.266 174.900 0.011 0.000 0.979 24 G CA 0.366 45.472 45.100 0.011 0.000 0.650 24 G HN 0.982 nan 8.290 nan 0.000 0.529 25 C N -0.642 118.647 119.300 -0.019 0.000 2.614 25 C HA 0.719 5.179 4.460 -0.000 0.000 0.320 25 C C 1.054 175.968 174.990 -0.126 0.000 1.200 25 C CA -0.432 58.569 59.018 -0.028 0.000 1.700 25 C CB 1.936 29.693 27.740 0.029 0.000 2.275 25 C HN 0.482 nan 8.230 nan 0.000 0.492 26 Q N 0.357 120.074 119.800 -0.139 0.000 2.247 26 Q HA 0.194 4.533 4.340 -0.000 0.000 0.211 26 Q C 0.305 176.134 176.000 -0.285 0.000 0.861 26 Q CA 0.362 56.057 55.803 -0.179 0.000 0.949 26 Q CB 0.291 28.967 28.738 -0.102 0.000 1.115 26 Q HN 0.886 nan 8.270 nan 0.000 0.507 27 E N -1.322 118.616 120.200 -0.436 0.000 2.446 27 E HA 0.426 4.775 4.350 -0.000 0.000 0.276 27 E C -1.204 174.850 176.600 -0.910 0.000 0.969 27 E CA -0.945 55.121 56.400 -0.556 0.000 0.800 27 E CB 0.791 30.265 29.700 -0.377 0.000 1.341 27 E HN -0.122 nan 8.360 nan 0.000 0.460 28 F N 0.527 120.166 119.950 -0.518 0.000 2.379 28 F HA 0.405 4.932 4.527 -0.000 0.000 0.332 28 F C -0.497 175.022 175.800 -0.470 0.000 1.096 28 F CA -0.238 57.502 58.000 -0.433 0.000 1.105 28 F CB 0.749 39.595 39.000 -0.256 0.000 1.189 28 F HN 0.326 nan 8.300 nan 0.000 0.515 29 Y N 0.740 121.187 120.300 0.246 0.000 2.446 29 Y HA 0.327 4.877 4.550 -0.000 0.000 0.345 29 Y C -0.045 176.030 175.900 0.292 0.000 0.984 29 Y CA -1.703 56.540 58.100 0.239 0.000 1.058 29 Y CB 1.390 39.942 38.460 0.154 0.000 1.220 29 Y HN 0.408 nan 8.280 nan 0.000 0.455 30 K N 1.872 122.550 120.400 0.463 0.000 2.447 30 K HA 0.345 4.665 4.320 -0.000 0.000 0.281 30 K C -0.753 175.828 176.600 -0.032 0.000 1.031 30 K CA 0.381 56.702 56.287 0.057 0.000 1.019 30 K CB 0.255 32.724 32.500 -0.051 0.000 0.918 30 K HN 0.743 nan 8.250 nan 0.000 0.476 31 S N 3.304 118.805 115.700 -0.332 0.000 2.542 31 S HA 0.563 5.032 4.470 -0.000 0.000 0.293 31 S C -1.281 173.072 174.600 -0.412 0.000 1.089 31 S CA -0.714 57.420 58.200 -0.109 0.000 0.961 31 S CB 0.812 64.090 63.200 0.130 0.000 1.062 31 S HN 0.433 nan 8.310 nan 0.000 0.483 32 F N 1.751 121.789 119.950 0.146 0.000 2.493 32 F HA 0.418 4.945 4.527 -0.000 0.000 0.329 32 F C 0.383 175.954 175.800 -0.381 0.000 1.126 32 F CA -0.989 56.852 58.000 -0.265 0.000 0.937 32 F CB 1.067 39.837 39.000 -0.383 0.000 1.146 32 F HN 0.432 nan 8.300 nan 0.000 0.442 33 N N 4.048 122.234 118.700 -0.857 0.000 2.605 33 N HA 0.103 4.843 4.740 -0.000 0.000 0.258 33 N C 0.942 176.248 175.510 -0.340 0.000 1.156 33 N CA 0.163 52.431 53.050 -1.304 0.000 1.008 33 N CB 0.185 37.603 38.487 -1.782 0.000 1.354 33 N HN 0.838 nan 8.380 nan 0.000 0.509 34 I N 2.292 122.731 120.570 -0.217 0.000 2.361 34 I HA -0.123 4.047 4.170 -0.000 0.000 0.251 34 I C 0.452 176.453 176.117 -0.192 0.000 1.133 34 I CA 1.014 62.225 61.300 -0.149 0.000 1.413 34 I CB 0.116 37.876 38.000 -0.400 0.000 1.073 34 I HN 0.627 nan 8.210 nan 0.000 0.424 35 M N -1.709 117.770 119.600 -0.202 0.000 2.833 35 M HA 0.289 4.769 4.480 -0.000 0.000 0.270 35 M C -0.552 175.687 176.300 -0.103 0.000 1.209 35 M CA -0.952 54.283 55.300 -0.108 0.000 0.826 35 M CB 1.130 33.722 32.600 -0.014 0.000 1.657 35 M HN -0.347 nan 8.290 nan 0.000 0.492 36 K N 2.137 122.508 120.400 -0.048 0.000 2.404 36 K HA -0.083 4.237 4.320 -0.000 0.000 0.271 36 K C -0.339 176.278 176.600 0.028 0.000 1.130 36 K CA 1.176 57.453 56.287 -0.017 0.000 1.181 36 K CB -0.287 32.212 32.500 -0.001 0.000 0.840 36 K HN 0.844 nan 8.250 nan 0.000 0.483 37 N N 1.700 120.445 118.700 0.074 0.000 2.753 37 N HA -0.239 4.501 4.740 -0.000 0.000 0.251 37 N C -0.808 174.839 175.510 0.229 0.000 1.097 37 N CA 1.300 54.465 53.050 0.192 0.000 0.786 37 N CB -1.067 37.505 38.487 0.141 0.000 1.137 37 N HN 0.524 nan 8.380 nan 0.000 0.566 38 I N 0.139 120.770 120.570 0.101 0.000 2.418 38 I HA 0.344 4.514 4.170 -0.000 0.000 0.287 38 I C -0.512 175.597 176.117 -0.013 0.000 1.008 38 I CA -0.609 60.771 61.300 0.132 0.000 1.104 38 I CB 0.960 39.029 38.000 0.115 0.000 1.264 38 I HN -0.089 nan 8.210 nan 0.000 0.438 39 W N 6.626 127.969 121.300 0.071 0.000 2.761 39 W HA 0.636 5.296 4.660 0.000 0.000 0.340 39 W C -0.592 175.990 176.519 0.104 0.000 1.072 39 W CA -0.380 57.008 57.345 0.073 0.000 1.215 39 W CB 1.482 30.980 29.460 0.064 0.000 1.420 39 W HN 0.118 nan 8.180 nan 0.000 0.519 40 I N 4.051 124.832 120.570 0.352 0.000 2.389 40 I HA 0.374 4.544 4.170 -0.000 0.000 0.288 40 I C -0.550 175.831 176.117 0.440 0.000 0.999 40 I CA -0.839 60.661 61.300 0.334 0.000 1.129 40 I CB 1.024 39.152 38.000 0.212 0.000 1.288 40 I HN 0.177 nan 8.210 nan 0.000 0.444 41 I N 8.500 129.304 120.570 0.389 0.000 2.371 41 I HA 0.264 4.434 4.170 -0.000 0.000 0.282 41 I C -2.077 174.228 176.117 0.314 0.000 1.031 41 I CA -1.715 59.790 61.300 0.343 0.000 1.180 41 I CB 1.505 39.632 38.000 0.212 0.000 1.336 41 I HN 0.308 nan 8.210 nan 0.000 0.467 42 P HA 0.156 nan 4.420 nan 0.000 0.230 42 P C -0.641 176.615 177.300 -0.075 0.000 1.791 42 P CA 0.210 63.483 63.100 0.288 0.000 1.020 42 P CB 0.231 32.166 31.700 0.392 0.000 1.977 43 E N 1.496 121.558 120.200 -0.229 0.000 2.356 43 E HA 0.328 4.678 4.350 -0.000 0.000 0.275 43 E C 0.150 176.524 176.600 -0.376 0.000 0.904 43 E CA -1.003 55.169 56.400 -0.379 0.000 0.757 43 E CB 1.954 31.261 29.700 -0.654 0.000 1.232 43 E HN 0.171 nan 8.360 nan 0.000 0.442 44 R N 1.519 121.822 120.500 -0.329 0.000 2.623 44 R HA 0.062 4.402 4.340 -0.000 0.000 0.271 44 R C 0.445 176.701 176.300 -0.073 0.000 1.043 44 R CA -0.159 55.850 56.100 -0.150 0.000 1.083 44 R CB -0.042 30.235 30.300 -0.038 0.000 0.974 44 R HN 0.364 nan 8.270 nan 0.000 0.436 45 N N 2.874 121.605 118.700 0.051 0.000 2.508 45 N HA -0.024 4.716 4.740 -0.000 0.000 0.253 45 N C 0.929 176.562 175.510 0.205 0.000 1.145 45 N CA -0.056 53.040 53.050 0.077 0.000 0.973 45 N CB 0.574 39.109 38.487 0.080 0.000 1.305 45 N HN 0.434 nan 8.380 nan 0.000 0.506 46 V N 2.079 122.090 119.914 0.160 0.000 3.461 46 V HA 0.194 4.314 4.120 -0.000 0.000 0.267 46 V C 1.171 177.370 176.094 0.175 0.000 1.186 46 V CA 0.059 62.495 62.300 0.227 0.000 1.154 46 V CB -0.771 31.090 31.823 0.064 0.000 0.802 46 V HN 0.387 nan 8.190 nan 0.000 0.474 47 I N 2.734 123.379 120.570 0.126 0.000 2.845 47 I HA 0.278 4.447 4.170 -0.000 0.000 0.296 47 I C 1.571 177.743 176.117 0.091 0.000 1.216 47 I CA 1.544 62.901 61.300 0.096 0.000 1.438 47 I CB -0.237 37.811 38.000 0.080 0.000 1.342 47 I HN 0.518 nan 8.210 nan 0.000 0.577 48 G N 3.805 112.650 108.800 0.075 0.000 2.249 48 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.273 48 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.273 48 G C 0.123 175.070 174.900 0.078 0.000 1.036 48 G CA 0.486 45.624 45.100 0.065 0.000 0.824 48 G HN 1.031 nan 8.290 nan 0.000 0.504 49 T N -3.929 110.693 114.554 0.113 0.000 2.812 49 T HA 0.801 5.151 4.350 -0.000 0.000 0.294 49 T C -0.534 174.255 174.700 0.149 0.000 1.159 49 T CA 0.118 62.308 62.100 0.151 0.000 1.008 49 T CB 2.655 71.687 68.868 0.274 0.000 1.289 49 T HN 0.556 nan 8.240 nan 0.000 0.514 50 T N 2.194 116.851 114.554 0.172 0.000 2.893 50 T HA 0.509 4.859 4.350 -0.000 0.000 0.293 50 T C -2.075 172.744 174.700 0.200 0.000 1.027 50 T CA -1.374 60.807 62.100 0.135 0.000 0.988 50 T CB 1.690 70.614 68.868 0.092 0.000 1.043 50 T HN 0.365 nan 8.240 nan 0.000 0.461 51 P HA -0.237 nan 4.420 nan 0.000 0.222 51 P C 1.619 179.105 177.300 0.310 0.000 1.155 51 P CA 1.335 64.523 63.100 0.148 0.000 0.890 51 P CB 0.217 31.966 31.700 0.081 0.000 0.790 52 Q N -1.104 118.837 119.800 0.235 0.000 2.224 52 Q HA -0.150 4.190 4.340 -0.000 0.000 0.203 52 Q C 1.443 177.585 176.000 0.237 0.000 0.970 52 Q CA 1.158 57.099 55.803 0.231 0.000 0.865 52 Q CB -0.616 28.172 28.738 0.083 0.000 0.922 52 Q HN 0.377 nan 8.270 nan 0.000 0.445 53 D N -0.213 120.326 120.400 0.230 0.000 2.263 53 D HA -0.120 4.520 4.640 -0.000 0.000 0.208 53 D C 1.300 177.689 176.300 0.147 0.000 0.971 53 D CA 0.824 54.914 54.000 0.151 0.000 0.867 53 D CB -0.193 40.672 40.800 0.109 0.000 0.929 53 D HN 0.200 nan 8.370 nan 0.000 0.492 54 F N 0.219 120.232 119.950 0.105 0.000 2.512 54 F HA 0.003 4.530 4.527 -0.000 0.000 0.296 54 F C 1.369 177.181 175.800 0.020 0.000 1.110 54 F CA 0.421 58.452 58.000 0.051 0.000 1.446 54 F CB -0.088 38.875 39.000 -0.061 0.000 1.092 54 F HN -0.045 nan 8.300 nan 0.000 0.554 55 H N 1.118 120.301 119.070 0.188 0.000 2.683 55 H HA 0.124 4.680 4.556 -0.000 0.000 0.339 55 H C -1.990 173.293 175.328 -0.076 0.000 1.081 55 H CA -1.687 54.398 56.048 0.061 0.000 1.432 55 H CB 0.317 30.094 29.762 0.025 0.000 1.462 55 H HN -0.237 nan 8.280 nan 0.000 0.557 56 P HA -0.062 nan 4.420 nan 0.000 0.258 56 P C -1.780 175.336 177.300 -0.307 0.000 1.172 56 P CA -0.545 62.409 63.100 -0.243 0.000 0.762 56 P CB 0.227 31.864 31.700 -0.105 0.000 0.764 57 P HA -0.090 nan 4.420 nan 0.000 0.217 57 P C 0.331 177.504 177.300 -0.212 0.000 1.150 57 P CA 1.490 64.365 63.100 -0.375 0.000 0.832 57 P CB 0.345 31.751 31.700 -0.490 0.000 0.787 58 T N -3.170 111.267 114.554 -0.196 0.000 2.916 58 T HA 0.418 4.768 4.350 -0.000 0.000 0.305 58 T C 0.713 175.372 174.700 -0.069 0.000 1.119 58 T CA -0.466 61.573 62.100 -0.101 0.000 1.008 58 T CB 1.306 70.131 68.868 -0.071 0.000 1.129 58 T HN -0.315 nan 8.240 nan 0.000 0.480 59 S N 2.383 118.062 115.700 -0.035 0.000 2.370 59 S HA 0.101 4.571 4.470 -0.000 0.000 0.214 59 S C 1.893 176.500 174.600 0.011 0.000 1.033 59 S CA 0.352 58.546 58.200 -0.010 0.000 0.941 59 S CB -0.304 62.894 63.200 -0.004 0.000 0.886 59 S HN 0.565 nan 8.310 nan 0.000 0.521 60 L N 1.675 122.903 121.223 0.009 0.000 2.083 60 L HA 0.014 4.354 4.340 -0.000 0.000 0.209 60 L C 1.356 178.240 176.870 0.022 0.000 1.083 60 L CA 1.665 56.515 54.840 0.017 0.000 0.752 60 L CB -0.663 41.403 42.059 0.011 0.000 0.899 60 L HN 0.155 nan 8.230 nan 0.000 0.433 61 K N -0.434 119.975 120.400 0.015 0.000 2.596 61 K HA 0.080 4.400 4.320 -0.000 0.000 0.211 61 K C 0.112 176.736 176.600 0.039 0.000 1.046 61 K CA -0.192 56.108 56.287 0.021 0.000 1.202 61 K CB -0.400 32.105 32.500 0.008 0.000 0.925 61 K HN 0.072 nan 8.250 nan 0.000 0.486 62 N N 0.729 119.464 118.700 0.058 0.000 2.444 62 N HA 0.213 4.953 4.740 -0.000 0.000 0.271 62 N C 0.714 176.334 175.510 0.183 0.000 1.069 62 N CA 0.762 53.878 53.050 0.110 0.000 0.965 62 N CB 1.058 39.605 38.487 0.100 0.000 1.092 62 N HN 0.318 nan 8.380 nan 0.000 0.476 63 G N 2.689 111.621 108.800 0.220 0.000 2.176 63 G HA2 -0.214 3.745 3.960 -0.000 0.000 0.232 63 G HA3 -0.214 3.745 3.960 -0.000 0.000 0.232 63 G C 0.574 175.609 174.900 0.225 0.000 0.986 63 G CA 0.209 45.420 45.100 0.186 0.000 0.643 63 G HN 0.615 nan 8.290 nan 0.000 0.522 64 D N 0.382 120.872 120.400 0.150 0.000 2.149 64 D HA 0.015 4.655 4.640 -0.000 0.000 0.206 64 D C 2.612 178.983 176.300 0.118 0.000 0.967 64 D CA 1.908 55.965 54.000 0.095 0.000 0.848 64 D CB 0.048 40.877 40.800 0.048 0.000 0.998 64 D HN 0.637 nan 8.370 nan 0.000 0.474 65 S N -0.790 114.992 115.700 0.136 0.000 2.539 65 S HA 0.103 4.573 4.470 -0.000 0.000 0.226 65 S C 0.723 175.432 174.600 0.181 0.000 1.054 65 S CA -0.076 58.194 58.200 0.116 0.000 0.910 65 S CB 0.586 63.822 63.200 0.060 0.000 0.818 65 S HN 0.157 nan 8.310 nan 0.000 0.490 66 S N -0.227 115.588 115.700 0.191 0.000 2.579 66 S HA 0.700 5.170 4.470 -0.000 0.000 0.272 66 S C -1.793 172.735 174.600 -0.121 0.000 1.141 66 S CA -0.707 57.535 58.200 0.069 0.000 0.843 66 S CB 1.493 64.757 63.200 0.108 0.000 1.122 66 S HN 0.372 nan 8.310 nan 0.000 0.468 67 Y N 1.251 121.038 120.300 -0.854 0.000 2.329 67 Y HA 0.602 5.152 4.550 -0.000 0.000 0.328 67 Y C -1.980 173.488 175.900 -0.720 0.000 0.992 67 Y CA -1.262 56.305 58.100 -0.888 0.000 1.151 67 Y CB 0.951 38.357 38.460 -1.757 0.000 1.150 67 Y HN 0.795 nan 8.280 nan 0.000 0.450 68 Y N 4.110 123.936 120.300 -0.789 0.000 2.361 68 Y HA 0.497 5.047 4.550 -0.000 0.000 0.332 68 Y C -0.110 175.344 175.900 -0.744 0.000 1.101 68 Y CA -0.593 57.121 58.100 -0.644 0.000 1.137 68 Y CB 1.589 39.826 38.460 -0.372 0.000 1.207 68 Y HN 0.507 nan 8.280 nan 0.000 0.463 69 D N 4.160 124.329 120.400 -0.386 0.000 2.362 69 D HA 0.112 4.752 4.640 -0.000 0.000 0.232 69 D C -2.285 173.967 176.300 -0.080 0.000 1.329 69 D CA -1.552 52.287 54.000 -0.269 0.000 0.944 69 D CB 1.622 42.221 40.800 -0.337 0.000 1.471 69 D HN 0.211 nan 8.370 nan 0.000 0.533 70 P HA -0.100 nan 4.420 nan 0.000 0.221 70 P C 0.659 177.921 177.300 -0.063 0.000 1.145 70 P CA 0.828 63.884 63.100 -0.075 0.000 0.795 70 P CB 0.415 31.887 31.700 -0.380 0.000 0.775 71 N N -1.872 116.804 118.700 -0.040 0.000 2.463 71 N HA -0.080 4.660 4.740 -0.000 0.000 0.181 71 N C 0.479 176.005 175.510 0.027 0.000 1.078 71 N CA -0.300 52.740 53.050 -0.016 0.000 0.902 71 N CB -0.316 38.172 38.487 0.001 0.000 0.970 71 N HN 0.133 nan 8.380 nan 0.000 0.451 72 Y N 1.717 121.976 120.300 -0.069 0.000 2.526 72 Y HA 0.022 4.572 4.550 -0.000 0.000 0.330 72 Y C 0.777 176.627 175.900 -0.084 0.000 1.156 72 Y CA -0.226 57.841 58.100 -0.055 0.000 1.419 72 Y CB 0.139 38.570 38.460 -0.048 0.000 1.250 72 Y HN 0.041 nan 8.280 nan 0.000 0.540 73 L N 4.783 125.566 121.223 -0.733 0.000 3.608 73 L HA -0.355 3.985 4.340 -0.000 0.000 0.422 73 L C 0.485 177.129 176.870 -0.376 0.000 1.260 73 L CA 0.402 54.817 54.840 -0.708 0.000 0.889 73 L CB -0.517 40.943 42.059 -0.998 0.000 1.821 73 L HN 0.749 nan 8.230 nan 0.000 0.884 74 Q N -1.072 118.586 119.800 -0.237 0.000 2.390 74 Q HA 0.207 4.547 4.340 -0.000 0.000 0.216 74 Q C 1.224 177.149 176.000 -0.125 0.000 0.916 74 Q CA 1.168 56.875 55.803 -0.160 0.000 0.911 74 Q CB 0.409 29.083 28.738 -0.107 0.000 1.035 74 Q HN 0.729 nan 8.270 nan 0.000 0.541 75 S N 0.755 116.386 115.700 -0.115 0.000 2.610 75 S HA 0.182 4.651 4.470 -0.000 0.000 0.273 75 S C 0.454 174.973 174.600 -0.135 0.000 1.274 75 S CA -0.538 57.611 58.200 -0.084 0.000 1.023 75 S CB 1.367 64.538 63.200 -0.047 0.000 0.962 75 S HN -0.094 nan 8.310 nan 0.000 0.523 76 D N 1.133 121.477 120.400 -0.093 0.000 2.158 76 D HA -0.133 4.507 4.640 -0.000 0.000 0.197 76 D C 1.751 177.949 176.300 -0.170 0.000 0.995 76 D CA 1.738 55.648 54.000 -0.149 0.000 0.846 76 D CB -0.217 40.633 40.800 0.083 0.000 0.941 76 D HN 0.839 nan 8.370 nan 0.000 0.456 77 E N 1.071 121.231 120.200 -0.066 0.000 2.118 77 E HA -0.184 4.166 4.350 -0.000 0.000 0.195 77 E C 1.630 178.191 176.600 -0.064 0.000 0.992 77 E CA 1.358 57.736 56.400 -0.036 0.000 0.804 77 E CB -0.136 29.561 29.700 -0.005 0.000 0.741 77 E HN 0.373 nan 8.360 nan 0.000 0.458 78 E N -0.147 119.993 120.200 -0.100 0.000 2.208 78 E HA -0.097 4.253 4.350 -0.000 0.000 0.193 78 E C 1.990 178.506 176.600 -0.140 0.000 0.988 78 E CA 0.719 57.059 56.400 -0.100 0.000 0.828 78 E CB 0.014 29.629 29.700 -0.141 0.000 0.763 78 E HN 0.228 nan 8.360 nan 0.000 0.478 79 K N 0.751 120.989 120.400 -0.269 0.000 2.097 79 K HA -0.150 4.169 4.320 -0.000 0.000 0.205 79 K C 1.814 178.312 176.600 -0.171 0.000 1.050 79 K CA 1.369 57.451 56.287 -0.341 0.000 0.938 79 K CB -0.040 31.943 32.500 -0.862 0.000 0.718 79 K HN -0.001 nan 8.250 nan 0.000 0.442 80 D N 0.865 121.174 120.400 -0.152 0.000 2.117 80 D HA -0.170 4.470 4.640 -0.000 0.000 0.197 80 D C 1.974 178.283 176.300 0.015 0.000 0.987 80 D CA 1.147 55.151 54.000 0.006 0.000 0.829 80 D CB 0.123 40.954 40.800 0.052 0.000 0.961 80 D HN 0.042 nan 8.370 nan 0.000 0.460 81 R N -0.950 119.563 120.500 0.021 0.000 2.094 81 R HA -0.199 4.141 4.340 -0.000 0.000 0.239 81 R C 2.276 178.624 176.300 0.080 0.000 1.137 81 R CA 1.535 57.664 56.100 0.048 0.000 0.943 81 R CB -0.729 29.609 30.300 0.063 0.000 0.850 81 R HN 0.271 nan 8.270 nan 0.000 0.433 82 F N 1.192 121.115 119.950 -0.044 0.000 2.095 82 F HA -0.231 4.296 4.527 -0.000 0.000 0.298 82 F C 1.954 177.753 175.800 -0.001 0.000 1.104 82 F CA 1.526 59.514 58.000 -0.021 0.000 1.232 82 F CB -0.544 38.424 39.000 -0.053 0.000 0.987 82 F HN 0.136 nan 8.300 nan 0.000 0.475 83 L N 0.926 122.147 121.223 -0.003 0.000 2.083 83 L HA -0.193 4.147 4.340 -0.000 0.000 0.209 83 L C 2.227 179.015 176.870 -0.137 0.000 1.083 83 L CA 1.839 56.611 54.840 -0.113 0.000 0.752 83 L CB -0.901 41.098 42.059 -0.099 0.000 0.899 83 L HN -0.023 nan 8.230 nan 0.000 0.433 84 K N -0.314 120.037 120.400 -0.081 0.000 2.097 84 K HA -0.047 4.273 4.320 -0.000 0.000 0.205 84 K C 2.178 178.741 176.600 -0.062 0.000 1.050 84 K CA 1.616 57.868 56.287 -0.059 0.000 0.938 84 K CB -0.341 32.145 32.500 -0.024 0.000 0.718 84 K HN 0.427 nan 8.250 nan 0.000 0.442 85 I N 0.662 121.175 120.570 -0.096 0.000 2.286 85 I HA -0.210 3.960 4.170 -0.000 0.000 0.245 85 I C 2.239 178.299 176.117 -0.095 0.000 1.104 85 I CA 0.736 61.977 61.300 -0.097 0.000 1.397 85 I CB -0.231 37.694 38.000 -0.126 0.000 1.072 85 I HN -0.180 nan 8.210 nan 0.000 0.417 86 V N 0.490 120.273 119.914 -0.218 0.000 2.427 86 V HA -0.241 3.879 4.120 -0.000 0.000 0.248 86 V C 2.474 178.634 176.094 0.110 0.000 1.051 86 V CA 2.265 64.536 62.300 -0.048 0.000 1.048 86 V CB -0.938 30.735 31.823 -0.249 0.000 0.666 86 V HN 0.457 nan 8.190 nan 0.000 0.456 87 T N -0.454 114.086 114.554 -0.022 0.000 2.821 87 T HA -0.224 4.125 4.350 -0.000 0.000 0.267 87 T C 1.948 176.697 174.700 0.081 0.000 1.046 87 T CA 1.720 63.813 62.100 -0.011 0.000 1.139 87 T CB -0.163 68.659 68.868 -0.077 0.000 0.871 87 T HN 0.460 nan 8.240 nan 0.000 0.454 88 K N 0.721 121.161 120.400 0.067 0.000 2.097 88 K HA 0.029 4.349 4.320 -0.000 0.000 0.205 88 K C 2.182 178.868 176.600 0.143 0.000 1.050 88 K CA 1.065 57.404 56.287 0.087 0.000 0.938 88 K CB -0.237 32.311 32.500 0.080 0.000 0.718 88 K HN 0.298 nan 8.250 nan 0.000 0.442 89 I N 0.249 120.933 120.570 0.189 0.000 2.394 89 I HA -0.219 3.950 4.170 -0.000 0.000 0.251 89 I C 1.746 177.946 176.117 0.138 0.000 1.136 89 I CA 0.872 62.287 61.300 0.192 0.000 1.425 89 I CB -0.119 38.027 38.000 0.243 0.000 1.079 89 I HN 0.115 nan 8.210 nan 0.000 0.425 90 F N 1.175 121.142 119.950 0.028 0.000 2.186 90 F HA -0.176 4.351 4.527 -0.000 0.000 0.299 90 F C 2.358 178.163 175.800 0.008 0.000 1.090 90 F CA 1.334 59.337 58.000 0.004 0.000 1.307 90 F CB -0.420 38.574 39.000 -0.009 0.000 1.019 90 F HN 0.110 nan 8.300 nan 0.000 0.489 91 N N -0.101 118.711 118.700 0.188 0.000 2.331 91 N HA -0.136 4.604 4.740 -0.000 0.000 0.180 91 N C 1.996 177.550 175.510 0.072 0.000 1.019 91 N CA 0.673 53.782 53.050 0.098 0.000 0.881 91 N CB -0.313 38.206 38.487 0.054 0.000 0.972 91 N HN 0.283 nan 8.380 nan 0.000 0.435 92 R N 0.990 121.537 120.500 0.079 0.000 2.075 92 R HA 0.076 4.416 4.340 -0.000 0.000 0.232 92 R C 2.107 178.527 176.300 0.200 0.000 1.126 92 R CA 0.834 56.986 56.100 0.088 0.000 0.963 92 R CB -0.194 30.142 30.300 0.060 0.000 0.858 92 R HN 0.103 nan 8.270 nan 0.000 0.435 93 I N 1.041 121.689 120.570 0.129 0.000 2.315 93 I HA -0.219 3.951 4.170 -0.000 0.000 0.248 93 I C 1.676 177.905 176.117 0.187 0.000 1.117 93 I CA 1.195 62.600 61.300 0.174 0.000 1.404 93 I CB -0.290 37.633 38.000 -0.128 0.000 1.071 93 I HN 0.278 nan 8.210 nan 0.000 0.419 94 N N 0.809 119.562 118.700 0.087 0.000 2.461 94 N HA -0.124 4.616 4.740 -0.000 0.000 0.188 94 N C 1.300 176.824 175.510 0.023 0.000 1.134 94 N CA 0.415 53.497 53.050 0.054 0.000 0.878 94 N CB -0.256 38.267 38.487 0.060 0.000 0.972 94 N HN 0.256 nan 8.380 nan 0.000 0.456 95 N N -0.511 118.204 118.700 0.024 0.000 2.353 95 N HA -0.066 4.674 4.740 -0.000 0.000 0.185 95 N C -0.624 174.819 175.510 -0.113 0.000 1.098 95 N CA 0.161 53.192 53.050 -0.032 0.000 0.872 95 N CB 0.108 38.583 38.487 -0.019 0.000 0.970 95 N HN 0.135 nan 8.380 nan 0.000 0.467 96 N N 1.018 119.625 118.700 -0.155 0.000 2.314 96 N HA 0.152 4.892 4.740 -0.000 0.000 0.294 96 N C 1.147 176.553 175.510 -0.173 0.000 1.029 96 N CA -0.377 52.469 53.050 -0.340 0.000 0.845 96 N CB 1.748 39.633 38.487 -1.004 0.000 1.321 96 N HN -0.012 nan 8.380 nan 0.000 0.481 97 L N 1.671 122.805 121.223 -0.149 0.000 2.043 97 L HA -0.203 4.137 4.340 -0.000 0.000 0.212 97 L C 2.138 178.998 176.870 -0.015 0.000 1.075 97 L CA 1.212 56.011 54.840 -0.068 0.000 0.752 97 L CB -0.369 41.650 42.059 -0.066 0.000 0.891 97 L HN 0.532 nan 8.230 nan 0.000 0.432 98 S N -0.076 115.610 115.700 -0.023 0.000 2.368 98 S HA -0.141 4.329 4.470 -0.000 0.000 0.225 98 S C 1.979 176.693 174.600 0.190 0.000 1.030 98 S CA 1.272 59.534 58.200 0.102 0.000 0.999 98 S CB -0.568 62.697 63.200 0.108 0.000 0.844 98 S HN 0.634 nan 8.310 nan 0.000 0.459 99 G N 0.994 109.904 108.800 0.183 0.000 2.408 99 G HA2 0.006 3.966 3.960 -0.000 0.000 0.217 99 G HA3 0.006 3.966 3.960 -0.000 0.000 0.217 99 G C 1.399 176.334 174.900 0.058 0.000 1.150 99 G CA 0.834 46.050 45.100 0.193 0.000 0.776 99 G HN 0.556 nan 8.290 nan 0.000 0.542 100 G N 1.189 110.018 108.800 0.048 0.000 2.402 100 G HA2 -0.136 3.823 3.960 -0.000 0.000 0.216 100 G HA3 -0.136 3.823 3.960 -0.000 0.000 0.216 100 G C 1.663 176.582 174.900 0.033 0.000 1.162 100 G CA 0.761 45.877 45.100 0.026 0.000 0.777 100 G HN 0.288 nan 8.290 nan 0.000 0.539 101 I N 0.623 121.237 120.570 0.072 0.000 2.208 101 I HA -0.125 4.045 4.170 -0.000 0.000 0.245 101 I C 2.663 178.840 176.117 0.101 0.000 1.097 101 I CA 0.881 62.256 61.300 0.124 0.000 1.363 101 I CB -1.081 37.046 38.000 0.212 0.000 1.051 101 I HN 0.161 nan 8.210 nan 0.000 0.413 102 L N 0.961 122.173 121.223 -0.018 0.000 1.989 102 L HA -0.171 4.169 4.340 -0.000 0.000 0.211 102 L C 2.411 179.131 176.870 -0.251 0.000 1.071 102 L CA 1.836 56.425 54.840 -0.418 0.000 0.749 102 L CB -0.712 40.986 42.059 -0.600 0.000 0.890 102 L HN 0.116 nan 8.230 nan 0.000 0.431 103 L N -0.696 120.442 121.223 -0.142 0.000 2.131 103 L HA -0.167 4.173 4.340 -0.000 0.000 0.210 103 L C 2.517 179.377 176.870 -0.016 0.000 1.092 103 L CA 1.241 56.038 54.840 -0.072 0.000 0.759 103 L CB -0.644 41.402 42.059 -0.022 0.000 0.903 103 L HN 0.369 nan 8.230 nan 0.000 0.435 104 E N 0.462 120.659 120.200 -0.005 0.000 2.072 104 E HA -0.201 4.149 4.350 -0.000 0.000 0.191 104 E C 2.065 178.683 176.600 0.030 0.000 0.985 104 E CA 1.133 57.545 56.400 0.020 0.000 0.801 104 E CB 0.080 29.798 29.700 0.030 0.000 0.750 104 E HN 0.264 nan 8.360 nan 0.000 0.452 105 E N 0.303 120.519 120.200 0.027 0.000 2.072 105 E HA -0.131 4.219 4.350 -0.000 0.000 0.191 105 E C 2.290 178.936 176.600 0.078 0.000 0.985 105 E CA 0.826 57.266 56.400 0.066 0.000 0.801 105 E CB -0.324 29.410 29.700 0.057 0.000 0.750 105 E HN 0.367 nan 8.360 nan 0.000 0.452 106 L N 1.350 122.581 121.223 0.013 0.000 2.079 106 L HA -0.173 4.167 4.340 -0.000 0.000 0.210 106 L C 2.492 179.394 176.870 0.053 0.000 1.081 106 L CA 1.503 56.362 54.840 0.032 0.000 0.752 106 L CB -0.502 41.551 42.059 -0.009 0.000 0.896 106 L HN 0.128 nan 8.230 nan 0.000 0.433 107 S N -1.004 114.722 115.700 0.044 0.000 2.555 107 S HA -0.083 4.387 4.470 -0.000 0.000 0.230 107 S C 1.453 176.066 174.600 0.022 0.000 0.978 107 S CA 0.506 58.730 58.200 0.040 0.000 0.934 107 S CB -0.097 63.122 63.200 0.031 0.000 0.766 107 S HN 0.435 nan 8.310 nan 0.000 0.533 108 K N 0.486 120.902 120.400 0.026 0.000 2.469 108 K HA 0.394 4.714 4.320 -0.000 0.000 0.204 108 K C 0.251 176.827 176.600 -0.040 0.000 1.047 108 K CA 0.314 56.598 56.287 -0.004 0.000 1.072 108 K CB 0.891 33.400 32.500 0.015 0.000 0.863 108 K HN 0.327 nan 8.250 nan 0.000 0.530 109 A N 1.739 124.542 122.820 -0.029 0.000 3.258 109 A HA 0.164 4.484 4.320 -0.000 0.000 0.275 109 A C -0.612 176.888 177.584 -0.140 0.000 1.452 109 A CA -0.541 51.377 52.037 -0.199 0.000 1.120 109 A CB -0.704 18.297 19.000 0.002 0.000 1.107 109 A HN 0.174 nan 8.150 nan 0.000 0.651 110 N N 2.129 120.794 118.700 -0.058 0.000 2.411 110 N HA 0.223 4.963 4.740 -0.000 0.000 0.265 110 N C -2.857 172.782 175.510 0.214 0.000 1.266 110 N CA -0.420 52.688 53.050 0.097 0.000 0.889 110 N CB 0.091 38.649 38.487 0.119 0.000 1.069 110 N HN 0.249 nan 8.380 nan 0.000 0.476 111 P HA -0.064 nan 4.420 nan 0.000 0.265 111 P C -0.541 176.916 177.300 0.262 0.000 1.193 111 P CA -0.024 63.199 63.100 0.205 0.000 0.765 111 P CB 0.198 31.987 31.700 0.149 0.000 0.823 112 Y N 3.572 123.926 120.300 0.090 0.000 2.597 112 Y HA 0.023 4.573 4.550 -0.000 0.000 0.336 112 Y C 0.495 176.296 175.900 -0.164 0.000 1.216 112 Y CA 0.217 58.139 58.100 -0.297 0.000 1.463 112 Y CB 0.133 38.514 38.460 -0.131 0.000 1.303 112 Y HN 0.217 nan 8.280 nan 0.000 0.576 113 L N 7.222 127.731 121.223 -1.191 0.000 2.437 113 L HA 0.359 4.699 4.340 -0.000 0.000 0.243 113 L C 0.632 177.256 176.870 -0.410 0.000 1.346 113 L CA 0.378 54.812 54.840 -0.676 0.000 1.233 113 L CB -1.350 40.229 42.059 -0.800 0.000 1.436 113 L HN 0.926 nan 8.230 nan 0.000 0.416 114 G N 1.249 109.982 108.800 -0.112 0.000 2.341 114 G HA2 0.235 4.195 3.960 -0.000 0.000 0.293 114 G HA3 0.235 4.195 3.960 -0.000 0.000 0.293 114 G C -1.783 173.042 174.900 -0.124 0.000 1.298 114 G CA -0.333 44.804 45.100 0.061 0.000 0.868 114 G HN 0.539 nan 8.290 nan 0.000 0.540 115 N N -2.506 115.920 118.700 -0.458 0.000 3.395 115 N HA 0.259 4.999 4.740 -0.000 0.000 0.293 115 N C 0.151 175.215 175.510 -0.744 0.000 1.489 115 N CA 0.100 52.348 53.050 -1.336 0.000 0.871 115 N CB 0.115 38.208 38.487 -0.657 0.000 1.649 115 N HN 0.302 nan 8.380 nan 0.000 0.501 116 D N -0.369 119.686 120.400 -0.575 0.000 2.133 116 D HA -0.146 4.494 4.640 -0.000 0.000 0.195 116 D C 0.098 176.207 176.300 -0.318 0.000 0.997 116 D CA 1.586 55.428 54.000 -0.264 0.000 0.840 116 D CB -0.473 40.197 40.800 -0.217 0.000 0.947 116 D HN 0.579 nan 8.370 nan 0.000 0.452 117 N N 0.068 118.494 118.700 -0.458 0.000 2.362 117 N HA 0.001 4.741 4.740 -0.000 0.000 0.204 117 N C -0.192 175.134 175.510 -0.306 0.000 1.166 117 N CA 0.031 52.851 53.050 -0.385 0.000 0.831 117 N CB 0.500 38.695 38.487 -0.486 0.000 1.008 117 N HN 0.134 nan 8.380 nan 0.000 0.472 118 T N -2.294 112.101 114.554 -0.265 0.000 2.900 118 T HA 0.357 4.707 4.350 -0.000 0.000 0.295 118 T C -3.075 171.547 174.700 -0.131 0.000 1.044 118 T CA -2.258 59.698 62.100 -0.240 0.000 0.995 118 T CB 2.316 71.024 68.868 -0.267 0.000 1.072 118 T HN -0.209 nan 8.240 nan 0.000 0.473 119 P HA 0.130 nan 4.420 nan 0.000 0.261 119 P C 0.023 177.314 177.300 -0.016 0.000 1.183 119 P CA 0.107 63.175 63.100 -0.053 0.000 0.761 119 P CB 0.548 32.219 31.700 -0.048 0.000 0.785 120 D N 2.147 122.544 120.400 -0.005 0.000 2.190 120 D HA -0.184 4.456 4.640 -0.000 0.000 0.200 120 D C 1.420 177.722 176.300 0.004 0.000 0.992 120 D CA 1.529 55.541 54.000 0.021 0.000 0.854 120 D CB -0.514 40.295 40.800 0.015 0.000 0.936 120 D HN 0.651 nan 8.370 nan 0.000 0.462 121 N N -0.088 118.600 118.700 -0.020 0.000 2.314 121 N HA -0.068 4.672 4.740 -0.000 0.000 0.200 121 N C 0.033 175.493 175.510 -0.084 0.000 1.135 121 N CA -0.234 52.787 53.050 -0.048 0.000 0.835 121 N CB 0.170 38.638 38.487 -0.032 0.000 0.989 121 N HN 0.239 nan 8.380 nan 0.000 0.478 122 Q N -0.530 119.228 119.800 -0.070 0.000 2.421 122 Q HA 0.339 4.679 4.340 -0.000 0.000 0.280 122 Q C -1.636 174.355 176.000 -0.015 0.000 1.085 122 Q CA -0.932 54.834 55.803 -0.063 0.000 0.807 122 Q CB 1.086 29.831 28.738 0.012 0.000 1.405 122 Q HN -0.075 nan 8.270 nan 0.000 0.419 123 F N 2.330 122.268 119.950 -0.021 0.000 2.368 123 F HA 0.271 4.798 4.527 0.000 0.000 0.362 123 F C -0.078 175.675 175.800 -0.079 0.000 1.137 123 F CA -0.582 57.353 58.000 -0.107 0.000 1.161 123 F CB 0.160 39.075 39.000 -0.143 0.000 1.265 123 F HN 0.677 nan 8.300 nan 0.000 0.530 124 H N 3.942 123.043 119.070 0.052 0.000 2.525 124 H HA 0.507 5.063 4.556 -0.000 0.000 0.339 124 H C -0.546 174.747 175.328 -0.059 0.000 1.109 124 H CA -0.196 55.844 56.048 -0.013 0.000 1.352 124 H CB 0.749 30.491 29.762 -0.032 0.000 1.461 124 H HN 0.505 nan 8.280 nan 0.000 0.533 125 I N 5.858 125.996 120.570 -0.719 0.000 2.502 125 I HA 0.314 4.484 4.170 -0.000 0.000 0.276 125 I C 0.711 176.489 176.117 -0.565 0.000 1.057 125 I CA -0.338 60.666 61.300 -0.493 0.000 1.163 125 I CB 0.965 38.794 38.000 -0.285 0.000 1.288 125 I HN 0.706 nan 8.210 nan 0.000 0.479 126 G N 2.940 111.492 108.800 -0.413 0.000 2.671 126 G HA2 0.185 4.144 3.960 -0.000 0.000 0.275 126 G HA3 0.185 4.144 3.960 -0.000 0.000 0.275 126 G C 0.365 175.233 174.900 -0.053 0.000 1.368 126 G CA -0.251 44.761 45.100 -0.146 0.000 1.044 126 G HN 0.465 nan 8.290 nan 0.000 0.543 127 D N -0.030 120.375 120.400 0.008 0.000 2.392 127 D HA -0.010 4.630 4.640 -0.000 0.000 0.228 127 D C 2.206 178.523 176.300 0.029 0.000 1.003 127 D CA 0.872 54.879 54.000 0.011 0.000 0.917 127 D CB 0.144 40.958 40.800 0.024 0.000 0.890 127 D HN 0.311 nan 8.370 nan 0.000 0.532 128 A N 0.515 123.363 122.820 0.046 0.000 2.072 128 A HA -0.014 4.306 4.320 -0.000 0.000 0.216 128 A C 2.050 179.666 177.584 0.053 0.000 1.156 128 A CA 1.067 53.145 52.037 0.068 0.000 0.701 128 A CB 0.166 19.230 19.000 0.105 0.000 0.816 128 A HN 0.234 nan 8.150 nan 0.000 0.458 129 S N -2.655 113.054 115.700 0.015 0.000 2.687 129 S HA 0.671 5.140 4.470 -0.000 0.000 0.247 129 S C 0.376 174.965 174.600 -0.018 0.000 1.050 129 S CA 0.364 58.567 58.200 0.005 0.000 1.063 129 S CB 0.127 63.312 63.200 -0.024 0.000 1.039 129 S HN 1.013 nan 8.310 nan 0.000 0.580 130 A N 1.365 124.164 122.820 -0.036 0.000 2.515 130 A HA 0.887 5.207 4.320 -0.000 0.000 0.296 130 A C -0.765 176.789 177.584 -0.051 0.000 1.094 130 A CA -0.643 51.364 52.037 -0.051 0.000 0.718 130 A CB 1.799 20.755 19.000 -0.074 0.000 1.307 130 A HN 1.092 nan 8.150 nan 0.000 0.408 131 V N -1.301 118.571 119.914 -0.070 0.000 2.925 131 V HA 0.682 4.802 4.120 -0.000 0.000 0.311 131 V C -0.608 175.437 176.094 -0.081 0.000 1.104 131 V CA -0.890 61.364 62.300 -0.077 0.000 0.954 131 V CB 1.429 33.198 31.823 -0.090 0.000 1.022 131 V HN 0.929 nan 8.190 nan 0.000 0.427 132 E N 3.073 123.241 120.200 -0.054 0.000 2.373 132 E HA 0.580 4.930 4.350 -0.000 0.000 0.267 132 E C -0.281 176.370 176.600 0.085 0.000 1.032 132 E CA -0.085 56.328 56.400 0.023 0.000 0.889 132 E CB 1.407 31.167 29.700 0.100 0.000 0.984 132 E HN 0.788 nan 8.360 nan 0.000 0.425 133 I N -1.282 119.277 120.570 -0.019 0.000 3.108 133 I HA 0.640 4.810 4.170 -0.000 0.000 0.312 133 I C -0.860 174.986 176.117 -0.452 0.000 1.095 133 I CA -1.155 60.025 61.300 -0.199 0.000 1.000 133 I CB 2.066 39.803 38.000 -0.438 0.000 1.229 133 I HN 0.276 nan 8.210 nan 0.000 0.454 134 K N 2.526 122.551 120.400 -0.626 0.000 2.581 134 K HA 0.495 4.815 4.320 -0.000 0.000 0.249 134 K C -1.781 174.551 176.600 -0.447 0.000 0.966 134 K CA -0.493 55.367 56.287 -0.713 0.000 0.811 134 K CB 1.550 33.389 32.500 -1.101 0.000 1.223 134 K HN 0.518 nan 8.250 nan 0.000 0.438 135 F N 0.928 120.828 119.950 -0.083 0.000 2.368 135 F HA 0.136 4.663 4.527 -0.000 0.000 0.308 135 F C 2.077 177.894 175.800 0.028 0.000 1.198 135 F CA -0.114 57.862 58.000 -0.040 0.000 1.130 135 F CB 0.879 39.846 39.000 -0.055 0.000 1.300 135 F HN 0.690 nan 8.300 nan 0.000 0.537 136 S N 0.092 115.937 115.700 0.242 0.000 2.402 136 S HA -0.213 4.257 4.470 -0.000 0.000 0.229 136 S C 1.498 176.159 174.600 0.101 0.000 1.021 136 S CA 1.066 59.373 58.200 0.178 0.000 0.974 136 S CB -0.863 62.402 63.200 0.108 0.000 0.800 136 S HN 0.761 nan 8.310 nan 0.000 0.484 137 N N 2.158 120.915 118.700 0.094 0.000 2.520 137 N HA 0.094 4.834 4.740 -0.000 0.000 0.185 137 N C 1.361 176.888 175.510 0.028 0.000 1.068 137 N CA 1.341 54.418 53.050 0.045 0.000 0.911 137 N CB -0.895 37.608 38.487 0.028 0.000 0.961 137 N HN 0.698 nan 8.380 nan 0.000 0.446 138 G N -0.902 107.915 108.800 0.029 0.000 2.232 138 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.226 138 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.226 138 G C 0.126 174.989 174.900 -0.061 0.000 0.996 138 G CA 0.332 45.403 45.100 -0.048 0.000 0.626 138 G HN 0.890 nan 8.290 nan 0.000 0.509 139 S N 0.301 116.023 115.700 0.036 0.000 2.593 139 S HA 0.667 5.137 4.470 -0.000 0.000 0.269 139 S C 0.091 174.682 174.600 -0.014 0.000 1.334 139 S CA 0.186 58.417 58.200 0.052 0.000 1.015 139 S CB 1.523 64.807 63.200 0.140 0.000 0.912 139 S HN 0.665 nan 8.310 nan 0.000 0.541 140 Q N 0.360 120.128 119.800 -0.054 0.000 2.378 140 Q HA 0.680 5.020 4.340 -0.000 0.000 0.276 140 Q C -0.780 175.181 176.000 -0.065 0.000 1.083 140 Q CA -0.914 54.788 55.803 -0.168 0.000 0.856 140 Q CB 1.474 30.135 28.738 -0.127 0.000 1.383 140 Q HN 0.802 nan 8.270 nan 0.000 0.458 141 D N -0.617 119.701 120.400 -0.137 0.000 3.734 141 D HA 0.434 5.074 4.640 -0.000 0.000 0.350 141 D C -1.613 174.643 176.300 -0.073 0.000 1.511 141 D CA -0.379 53.598 54.000 -0.038 0.000 0.956 141 D CB 1.184 42.033 40.800 0.082 0.000 1.470 141 D HN 0.545 nan 8.370 nan 0.000 0.598 142 I N -0.692 119.850 120.570 -0.047 0.000 2.865 142 I HA 0.688 4.858 4.170 -0.000 0.000 0.302 142 I C -1.676 174.401 176.117 -0.066 0.000 1.140 142 I CA -0.993 60.269 61.300 -0.064 0.000 1.021 142 I CB 2.501 40.474 38.000 -0.045 0.000 1.233 142 I HN 0.255 nan 8.210 nan 0.000 0.427 143 L N 5.141 126.301 121.223 -0.105 0.000 2.362 143 L HA 0.615 4.955 4.340 -0.000 0.000 0.271 143 L C -1.418 175.413 176.870 -0.066 0.000 1.002 143 L CA -0.448 54.325 54.840 -0.112 0.000 0.818 143 L CB 1.952 43.841 42.059 -0.283 0.000 1.298 143 L HN 0.652 nan 8.230 nan 0.000 0.420 144 L N 6.900 128.124 121.223 0.002 0.000 2.435 144 L HA 0.481 4.821 4.340 -0.000 0.000 0.253 144 L C -2.199 174.721 176.870 0.085 0.000 1.087 144 L CA -1.361 53.500 54.840 0.036 0.000 0.950 144 L CB 0.794 42.895 42.059 0.070 0.000 1.304 144 L HN 0.512 nan 8.230 nan 0.000 0.453 145 P HA 0.364 nan 4.420 nan 0.000 0.283 145 P C -0.566 176.818 177.300 0.140 0.000 1.278 145 P CA -0.515 62.676 63.100 0.151 0.000 0.834 145 P CB 1.957 33.733 31.700 0.127 0.000 1.150 146 N N -1.012 117.787 118.700 0.166 0.000 2.508 146 N HA 0.113 4.853 4.740 -0.000 0.000 0.186 146 N C 0.055 175.648 175.510 0.138 0.000 1.034 146 N CA 0.722 53.851 53.050 0.131 0.000 0.885 146 N CB 0.151 38.705 38.487 0.111 0.000 1.135 146 N HN 0.170 nan 8.380 nan 0.000 0.435 147 V N 1.407 121.425 119.914 0.174 0.000 2.876 147 V HA 0.533 4.653 4.120 -0.000 0.000 0.312 147 V C -0.686 175.544 176.094 0.225 0.000 1.085 147 V CA -0.731 61.674 62.300 0.175 0.000 0.945 147 V CB 2.909 34.831 31.823 0.164 0.000 1.017 147 V HN -0.047 nan 8.190 nan 0.000 0.428 148 I N 4.478 125.171 120.570 0.205 0.000 2.512 148 I HA 0.451 4.621 4.170 -0.000 0.000 0.287 148 I C -1.119 175.137 176.117 0.231 0.000 1.069 148 I CA -0.475 60.966 61.300 0.235 0.000 1.056 148 I CB 2.020 40.133 38.000 0.187 0.000 1.229 148 I HN 0.337 nan 8.210 nan 0.000 0.429 149 I N 6.466 127.200 120.570 0.273 0.000 2.336 149 I HA 0.481 4.651 4.170 -0.000 0.000 0.292 149 I C 0.052 176.378 176.117 0.349 0.000 0.991 149 I CA -0.208 61.279 61.300 0.311 0.000 1.227 149 I CB 1.288 39.498 38.000 0.350 0.000 1.366 149 I HN 0.564 nan 8.210 nan 0.000 0.466 150 M N 3.137 122.941 119.600 0.341 0.000 2.819 150 M HA 0.581 5.060 4.480 -0.000 0.000 0.300 150 M C 0.570 177.043 176.300 0.289 0.000 1.237 150 M CA -0.639 54.823 55.300 0.270 0.000 0.813 150 M CB 2.434 35.114 32.600 0.132 0.000 1.755 150 M HN 0.657 nan 8.290 nan 0.000 0.484 151 G N -0.010 108.756 108.800 -0.057 0.000 2.557 151 G HA2 0.613 4.572 3.960 -0.000 0.000 0.292 151 G HA3 0.613 4.572 3.960 -0.000 0.000 0.292 151 G C -0.560 174.307 174.900 -0.054 0.000 1.237 151 G CA -0.606 44.270 45.100 -0.374 0.000 0.978 151 G HN 0.850 nan 8.290 nan 0.000 0.498 152 A N -0.630 122.193 122.820 0.005 0.000 2.555 152 A HA 0.403 4.723 4.320 -0.000 0.000 0.233 152 A C 0.866 178.477 177.584 0.045 0.000 1.060 152 A CA 0.624 52.716 52.037 0.093 0.000 0.759 152 A CB -0.101 19.003 19.000 0.173 0.000 0.995 152 A HN 0.825 nan 8.150 nan 0.000 0.506 153 E N 2.215 122.382 120.200 -0.056 0.000 3.466 153 E HA 0.338 4.688 4.350 -0.000 0.000 0.265 153 E C -1.983 174.294 176.600 -0.538 0.000 1.291 153 E CA -1.193 55.090 56.400 -0.194 0.000 1.226 153 E CB -0.413 29.181 29.700 -0.176 0.000 1.404 153 E HN 0.311 nan 8.360 nan 0.000 0.697 154 P HA -0.172 nan 4.420 nan 0.000 0.215 154 P C -0.106 176.549 177.300 -1.075 0.000 1.163 154 P CA 1.766 64.222 63.100 -1.074 0.000 0.894 154 P CB -0.115 31.136 31.700 -0.748 0.000 0.791 155 D N -0.716 119.107 120.400 -0.962 0.000 2.336 155 D HA 0.038 4.678 4.640 -0.000 0.000 0.249 155 D C 0.928 176.852 176.300 -0.626 0.000 1.213 155 D CA -0.130 53.285 54.000 -0.975 0.000 0.870 155 D CB 0.279 40.698 40.800 -0.634 0.000 1.076 155 D HN -0.236 nan 8.370 nan 0.000 0.483 156 L N 3.977 124.767 121.223 -0.722 0.000 2.265 156 L HA -0.082 4.258 4.340 -0.000 0.000 0.215 156 L C 1.672 178.308 176.870 -0.390 0.000 1.117 156 L CA 0.951 55.440 54.840 -0.586 0.000 0.782 156 L CB -0.551 41.004 42.059 -0.841 0.000 0.914 156 L HN 0.472 nan 8.230 nan 0.000 0.441 157 F N -0.852 118.848 119.950 -0.416 0.000 2.661 157 F HA 0.038 4.565 4.527 -0.000 0.000 0.298 157 F C 1.411 177.083 175.800 -0.213 0.000 1.137 157 F CA -0.412 57.386 58.000 -0.337 0.000 1.454 157 F CB -0.644 37.947 39.000 -0.682 0.000 1.103 157 F HN -0.008 nan 8.300 nan 0.000 0.577 158 E N 0.576 120.772 120.200 -0.008 0.000 2.313 158 E HA 0.249 4.599 4.350 -0.000 0.000 0.276 158 E C -0.263 176.438 176.600 0.169 0.000 1.031 158 E CA 0.249 56.674 56.400 0.041 0.000 0.857 158 E CB 1.153 30.828 29.700 -0.042 0.000 1.040 158 E HN -0.079 nan 8.360 nan 0.000 0.408 159 T N 3.954 118.646 114.554 0.230 0.000 3.050 159 T HA 0.362 4.712 4.350 -0.000 0.000 0.310 159 T C -0.522 174.314 174.700 0.227 0.000 0.978 159 T CA -0.975 61.311 62.100 0.310 0.000 1.013 159 T CB 0.469 69.606 68.868 0.448 0.000 1.000 159 T HN 0.554 nan 8.240 nan 0.000 0.447 160 N N 1.047 119.863 118.700 0.193 0.000 3.418 160 N HA 0.823 5.563 4.740 -0.000 0.000 0.316 160 N C -1.183 174.412 175.510 0.143 0.000 1.601 160 N CA -0.851 52.293 53.050 0.157 0.000 0.805 160 N CB 1.225 39.779 38.487 0.113 0.000 1.873 160 N HN 0.564 nan 8.380 nan 0.000 0.615 161 S N -2.121 113.646 115.700 0.112 0.000 2.615 161 S HA 0.840 5.310 4.470 -0.000 0.000 0.268 161 S C -1.579 173.056 174.600 0.059 0.000 1.146 161 S CA -0.323 57.936 58.200 0.099 0.000 0.818 161 S CB 0.790 64.063 63.200 0.122 0.000 1.111 161 S HN 1.659 nan 8.310 nan 0.000 0.465 162 S N 0.399 116.138 115.700 0.065 0.000 2.595 162 S HA 0.573 5.042 4.470 -0.000 0.000 0.270 162 S C -1.778 172.860 174.600 0.063 0.000 1.145 162 S CA -1.085 57.144 58.200 0.048 0.000 0.825 162 S CB 0.852 64.077 63.200 0.041 0.000 1.107 162 S HN 0.797 nan 8.310 nan 0.000 0.461 163 N N 0.219 118.953 118.700 0.057 0.000 2.477 163 N HA 0.448 5.188 4.740 -0.000 0.000 0.284 163 N C -0.551 174.994 175.510 0.058 0.000 1.182 163 N CA -0.703 52.388 53.050 0.067 0.000 0.949 163 N CB 0.775 39.306 38.487 0.073 0.000 1.204 163 N HN 0.569 nan 8.380 nan 0.000 0.526 164 I N 1.492 122.101 120.570 0.064 0.000 2.533 164 I HA -0.022 4.147 4.170 -0.000 0.000 0.284 164 I C 1.028 177.177 176.117 0.053 0.000 1.109 164 I CA 0.313 61.649 61.300 0.059 0.000 1.412 164 I CB -0.279 37.759 38.000 0.063 0.000 1.396 164 I HN 0.438 nan 8.210 nan 0.000 0.543 165 S N 7.219 122.949 115.700 0.050 0.000 2.537 165 S HA 0.819 5.289 4.470 -0.000 0.000 0.301 165 S C -0.483 174.165 174.600 0.080 0.000 1.092 165 S CA -0.900 57.328 58.200 0.047 0.000 1.048 165 S CB 2.215 65.437 63.200 0.037 0.000 1.053 165 S HN 0.424 nan 8.310 nan 0.000 0.501 166 L N 1.050 122.348 121.223 0.124 0.000 2.335 166 L HA 0.595 4.935 4.340 -0.000 0.000 0.268 166 L C 0.554 177.505 176.870 0.136 0.000 1.016 166 L CA -1.582 53.344 54.840 0.144 0.000 0.805 166 L CB 0.559 42.745 42.059 0.211 0.000 1.311 166 L HN 0.672 nan 8.230 nan 0.000 0.456 167 R N 1.126 121.687 120.500 0.102 0.000 2.545 167 R HA -0.159 4.181 4.340 -0.000 0.000 0.269 167 R C 0.426 176.784 176.300 0.098 0.000 0.970 167 R CA 0.485 56.632 56.100 0.078 0.000 1.096 167 R CB -0.396 29.933 30.300 0.049 0.000 0.889 167 R HN 0.642 nan 8.270 nan 0.000 0.422 168 N N 1.112 119.857 118.700 0.074 0.000 2.778 168 N HA -0.245 4.495 4.740 -0.000 0.000 0.249 168 N C -0.768 174.805 175.510 0.105 0.000 1.069 168 N CA 1.479 54.576 53.050 0.079 0.000 0.831 168 N CB -0.919 37.612 38.487 0.074 0.000 1.142 168 N HN 0.792 nan 8.380 nan 0.000 0.573 169 N N -2.202 116.561 118.700 0.105 0.000 2.741 169 N HA -0.260 4.480 4.740 -0.000 0.000 0.250 169 N C -0.293 175.298 175.510 0.136 0.000 1.115 169 N CA 1.138 54.246 53.050 0.098 0.000 0.724 169 N CB -1.798 36.732 38.487 0.071 0.000 1.090 169 N HN 0.623 nan 8.380 nan 0.000 0.558 170 Y N 1.042 121.381 120.300 0.065 0.000 2.597 170 Y HA 0.270 4.820 4.550 -0.000 0.000 0.336 170 Y C 0.470 176.441 175.900 0.118 0.000 1.216 170 Y CA 0.225 58.381 58.100 0.094 0.000 1.463 170 Y CB 0.449 38.944 38.460 0.058 0.000 1.303 170 Y HN 0.116 nan 8.280 nan 0.000 0.576 171 M N 9.219 128.432 119.600 -0.645 0.000 2.106 171 M HA 0.220 4.700 4.480 -0.000 0.000 0.288 171 M C -1.961 174.009 176.300 -0.550 0.000 0.941 171 M CA -1.757 53.276 55.300 -0.446 0.000 0.934 171 M CB 2.376 34.869 32.600 -0.178 0.000 1.551 171 M HN 0.463 nan 8.290 nan 0.000 0.437 172 P HA -0.057 nan 4.420 nan 0.000 0.229 172 P C 0.923 178.358 177.300 0.226 0.000 1.160 172 P CA 1.015 64.182 63.100 0.111 0.000 0.777 172 P CB 0.049 31.884 31.700 0.225 0.000 0.814 173 S N -1.260 114.487 115.700 0.079 0.000 2.561 173 S HA 0.019 4.489 4.470 -0.000 0.000 0.225 173 S C 1.376 175.987 174.600 0.017 0.000 0.977 173 S CA 0.355 58.612 58.200 0.095 0.000 0.926 173 S CB -1.225 62.019 63.200 0.073 0.000 0.769 173 S HN 0.228 nan 8.310 nan 0.000 0.533 174 N N 0.360 118.975 118.700 -0.142 0.000 2.203 174 N HA 0.146 4.886 4.740 -0.000 0.000 0.207 174 N C -0.230 174.940 175.510 -0.567 0.000 1.130 174 N CA -0.008 52.830 53.050 -0.355 0.000 0.861 174 N CB 0.309 38.491 38.487 -0.509 0.000 1.005 174 N HN 0.440 nan 8.380 nan 0.000 0.507 175 H N -1.224 117.932 119.070 0.144 0.000 2.750 175 H HA 0.231 4.787 4.556 -0.000 0.000 0.252 175 H C 1.232 176.525 175.328 -0.058 0.000 1.176 175 H CA 0.472 56.613 56.048 0.154 0.000 0.987 175 H CB 0.934 30.947 29.762 0.418 0.000 1.810 175 H HN 0.272 nan 8.280 nan 0.000 0.630 176 G N 0.956 109.831 108.800 0.125 0.000 2.320 176 G HA2 -0.387 3.573 3.960 -0.000 0.000 0.242 176 G HA3 -0.387 3.573 3.960 -0.000 0.000 0.242 176 G C 0.986 175.933 174.900 0.079 0.000 1.033 176 G CA 0.635 45.854 45.100 0.198 0.000 0.620 176 G HN 0.358 nan 8.290 nan 0.000 0.517 177 F N 1.568 121.661 119.950 0.238 0.000 2.186 177 F HA 0.355 4.882 4.527 -0.000 0.000 0.299 177 F C 2.193 178.141 175.800 0.247 0.000 1.090 177 F CA 1.892 60.030 58.000 0.230 0.000 1.307 177 F CB -0.598 38.545 39.000 0.239 0.000 1.019 177 F HN 1.141 nan 8.300 nan 0.000 0.489 178 G N 0.120 109.148 108.800 0.379 0.000 2.829 178 G HA2 0.119 4.079 3.960 -0.000 0.000 0.628 178 G HA3 0.119 4.079 3.960 -0.000 0.000 0.628 178 G C -0.521 174.511 174.900 0.220 0.000 1.412 178 G CA -0.514 44.739 45.100 0.254 0.000 0.864 178 G HN 0.979 nan 8.290 nan 0.000 0.544 179 S N -1.459 114.336 115.700 0.158 0.000 2.578 179 S HA 0.616 5.086 4.470 -0.000 0.000 0.272 179 S C -0.123 174.541 174.600 0.107 0.000 1.145 179 S CA -0.343 57.934 58.200 0.128 0.000 0.835 179 S CB 0.993 64.260 63.200 0.112 0.000 1.104 179 S HN 1.584 nan 8.310 nan 0.000 0.458 180 I N 1.801 122.426 120.570 0.093 0.000 3.089 180 I HA 0.069 4.239 4.170 -0.000 0.000 0.321 180 I C 1.026 177.199 176.117 0.093 0.000 1.222 180 I CA 0.762 62.115 61.300 0.090 0.000 1.452 180 I CB -0.042 38.002 38.000 0.073 0.000 1.321 180 I HN 0.868 nan 8.210 nan 0.000 0.539 181 A N 8.593 131.474 122.820 0.102 0.000 2.301 181 A HA 0.705 5.025 4.320 -0.000 0.000 0.298 181 A C -0.308 177.341 177.584 0.109 0.000 1.185 181 A CA -0.429 51.669 52.037 0.101 0.000 0.830 181 A CB 0.400 19.459 19.000 0.099 0.000 1.112 181 A HN 0.663 nan 8.150 nan 0.000 0.508 182 I N 3.136 123.769 120.570 0.104 0.000 2.436 182 I HA 0.344 4.514 4.170 -0.000 0.000 0.289 182 I C -0.845 175.345 176.117 0.121 0.000 1.010 182 I CA -0.747 60.622 61.300 0.116 0.000 1.098 182 I CB 2.026 40.087 38.000 0.103 0.000 1.266 182 I HN 0.303 nan 8.210 nan 0.000 0.434 183 V N 4.709 124.711 119.914 0.146 0.000 2.459 183 V HA 0.357 4.477 4.120 -0.000 0.000 0.295 183 V C 0.115 176.334 176.094 0.208 0.000 1.029 183 V CA -0.467 61.926 62.300 0.155 0.000 0.874 183 V CB 1.842 33.740 31.823 0.124 0.000 0.985 183 V HN 0.684 nan 8.190 nan 0.000 0.438 184 T N 6.173 120.854 114.554 0.211 0.000 2.781 184 T HA 0.454 4.804 4.350 -0.000 0.000 0.305 184 T C -0.804 174.125 174.700 0.381 0.000 1.001 184 T CA 0.002 62.249 62.100 0.244 0.000 0.950 184 T CB -0.036 68.929 68.868 0.161 0.000 0.955 184 T HN 0.391 nan 8.240 nan 0.000 0.471 185 F N 2.940 123.049 119.950 0.265 0.000 2.444 185 F HA 0.585 5.112 4.527 -0.000 0.000 0.342 185 F C 0.169 176.217 175.800 0.413 0.000 1.121 185 F CA -1.584 56.606 58.000 0.318 0.000 0.997 185 F CB 1.814 41.013 39.000 0.331 0.000 1.130 185 F HN 0.375 nan 8.300 nan 0.000 0.454 186 S N 8.246 124.109 115.700 0.273 0.000 2.130 186 S HA 0.322 4.792 4.470 -0.000 0.000 0.165 186 S C -1.667 172.911 174.600 -0.036 0.000 1.677 186 S CA -1.349 56.959 58.200 0.180 0.000 1.227 186 S CB 0.333 63.676 63.200 0.239 0.000 1.115 186 S HN 0.529 nan 8.310 nan 0.000 0.452 187 P HA -0.123 nan 4.420 nan 0.000 0.221 187 P C 0.497 177.662 177.300 -0.225 0.000 1.145 187 P CA 1.033 63.769 63.100 -0.606 0.000 0.795 187 P CB 0.146 31.299 31.700 -0.911 0.000 0.775 188 E N -1.427 118.685 120.200 -0.147 0.000 2.494 188 E HA 0.002 4.352 4.350 -0.000 0.000 0.193 188 E C -0.410 175.826 176.600 -0.607 0.000 1.074 188 E CA 0.214 56.415 56.400 -0.331 0.000 0.867 188 E CB -0.235 29.247 29.700 -0.363 0.000 0.924 188 E HN 0.444 nan 8.360 nan 0.000 0.502 189 Y N -0.499 119.845 120.300 0.074 0.000 2.354 189 Y HA 0.319 4.869 4.550 0.000 0.000 0.330 189 Y C 0.094 176.111 175.900 0.195 0.000 1.011 189 Y CA -0.645 57.574 58.100 0.197 0.000 1.099 189 Y CB 2.121 40.828 38.460 0.411 0.000 1.179 189 Y HN -0.220 nan 8.280 nan 0.000 0.442 190 S N 2.763 118.572 115.700 0.183 0.000 2.811 190 S HA 0.834 5.304 4.470 -0.000 0.000 0.311 190 S C -1.435 172.962 174.600 -0.339 0.000 1.152 190 S CA -0.599 57.555 58.200 -0.076 0.000 0.864 190 S CB 0.783 63.861 63.200 -0.203 0.000 1.226 190 S HN 0.433 nan 8.310 nan 0.000 0.541 191 F N 0.437 120.104 119.950 -0.471 0.000 2.556 191 F HA 0.760 5.287 4.527 0.000 0.000 0.327 191 F C -0.192 175.549 175.800 -0.098 0.000 1.059 191 F CA -1.175 56.476 58.000 -0.583 0.000 0.953 191 F CB 0.900 39.321 39.000 -0.964 0.000 1.227 191 F HN 0.562 nan 8.300 nan 0.000 0.478 192 R N 2.039 122.713 120.500 0.290 0.000 2.474 192 R HA 0.665 5.004 4.340 -0.000 0.000 0.295 192 R C -1.750 174.811 176.300 0.434 0.000 0.980 192 R CA -0.542 55.694 56.100 0.227 0.000 0.934 192 R CB 1.156 31.608 30.300 0.252 0.000 1.101 192 R HN 0.845 nan 8.270 nan 0.000 0.469 193 F N 0.089 120.195 119.950 0.260 0.000 2.643 193 F HA 0.505 5.032 4.527 -0.000 0.000 0.314 193 F C -1.337 174.624 175.800 0.269 0.000 1.096 193 F CA -1.243 56.957 58.000 0.332 0.000 0.953 193 F CB 1.216 40.382 39.000 0.276 0.000 1.345 193 F HN 0.432 nan 8.300 nan 0.000 0.468 194 N N 0.954 119.929 118.700 0.457 0.000 2.466 194 N HA 0.341 5.081 4.740 -0.000 0.000 0.294 194 N C -1.420 174.354 175.510 0.442 0.000 1.129 194 N CA -0.921 52.308 53.050 0.297 0.000 0.931 194 N CB 1.324 39.929 38.487 0.196 0.000 1.193 194 N HN 0.777 nan 8.380 nan 0.000 0.500 195 D N 0.034 120.670 120.400 0.393 0.000 2.549 195 D HA 0.090 4.729 4.640 -0.000 0.000 0.270 195 D C 0.625 177.084 176.300 0.264 0.000 1.181 195 D CA -0.519 53.730 54.000 0.415 0.000 1.070 195 D CB 0.131 41.266 40.800 0.558 0.000 1.154 195 D HN 0.601 nan 8.370 nan 0.000 0.602 196 N N 0.054 118.890 118.700 0.227 0.000 2.049 196 N HA -0.245 4.495 4.740 -0.000 0.000 0.198 196 N C 0.920 176.509 175.510 0.131 0.000 1.030 196 N CA 1.985 55.131 53.050 0.161 0.000 0.870 196 N CB -0.954 37.619 38.487 0.143 0.000 1.045 196 N HN 0.265 nan 8.380 nan 0.000 0.434 197 S N -0.188 115.591 115.700 0.132 0.000 2.768 197 S HA 0.272 4.742 4.470 -0.000 0.000 0.246 197 S C 0.133 174.776 174.600 0.071 0.000 1.006 197 S CA -0.189 58.066 58.200 0.092 0.000 1.075 197 S CB -0.366 62.884 63.200 0.084 0.000 0.786 197 S HN 0.231 nan 8.310 nan 0.000 0.468 198 M N 0.272 119.922 119.600 0.084 0.000 2.762 198 M HA -0.203 4.277 4.480 -0.000 0.000 0.190 198 M C -0.319 175.979 176.300 -0.003 0.000 0.586 198 M CA 0.422 55.753 55.300 0.051 0.000 0.620 198 M CB -2.849 29.768 32.600 0.030 0.000 2.269 198 M HN 0.419 nan 8.290 nan 0.000 0.563 199 N N 0.822 119.519 118.700 -0.005 0.000 2.467 199 N HA 0.317 5.056 4.740 -0.000 0.000 0.262 199 N C 0.006 175.306 175.510 -0.351 0.000 1.234 199 N CA -0.092 52.844 53.050 -0.190 0.000 0.952 199 N CB 0.709 39.091 38.487 -0.175 0.000 1.158 199 N HN 0.234 nan 8.380 nan 0.000 0.463 200 E N 0.935 120.768 120.200 -0.611 0.000 2.171 200 E HA 0.393 4.743 4.350 -0.000 0.000 0.271 200 E C -1.157 174.850 176.600 -0.990 0.000 0.916 200 E CA -0.418 55.628 56.400 -0.590 0.000 0.774 200 E CB 1.299 30.786 29.700 -0.354 0.000 1.128 200 E HN 0.310 nan 8.360 nan 0.000 0.403 201 F N 1.543 121.138 119.950 -0.592 0.000 2.593 201 F HA 0.462 4.989 4.527 -0.000 0.000 0.320 201 F C -0.149 175.171 175.800 -0.801 0.000 1.060 201 F CA -1.105 56.443 58.000 -0.754 0.000 0.940 201 F CB 1.209 39.617 39.000 -0.986 0.000 1.268 201 F HN 0.232 nan 8.300 nan 0.000 0.475 202 I N 1.747 122.137 120.570 -0.300 0.000 2.378 202 I HA 0.226 4.396 4.170 -0.000 0.000 0.291 202 I C -0.182 175.886 176.117 -0.081 0.000 0.992 202 I CA -0.809 60.348 61.300 -0.238 0.000 1.154 202 I CB 1.359 39.177 38.000 -0.304 0.000 1.315 202 I HN 0.600 nan 8.210 nan 0.000 0.448 203 Q N 4.925 124.634 119.800 -0.152 0.000 2.300 203 Q HA -0.040 4.300 4.340 -0.000 0.000 0.280 203 Q C -0.249 175.701 176.000 -0.083 0.000 1.033 203 Q CA 0.496 56.178 55.803 -0.202 0.000 0.903 203 Q CB 0.402 28.498 28.738 -1.069 0.000 1.195 203 Q HN 0.459 nan 8.270 nan 0.000 0.386 204 D N 5.692 126.117 120.400 0.042 0.000 2.343 204 D HA 0.056 4.696 4.640 -0.000 0.000 0.255 204 D C -1.624 174.685 176.300 0.014 0.000 1.187 204 D CA -1.810 52.263 54.000 0.123 0.000 0.875 204 D CB 1.258 42.135 40.800 0.128 0.000 1.136 204 D HN 0.486 nan 8.370 nan 0.000 0.469 205 P HA -0.163 nan 4.420 nan 0.000 0.219 205 P C 0.948 178.332 177.300 0.140 0.000 1.146 205 P CA 0.900 64.038 63.100 0.064 0.000 0.808 205 P CB 0.200 31.879 31.700 -0.034 0.000 0.779 206 A N -0.662 122.197 122.820 0.065 0.000 2.067 206 A HA -0.101 4.219 4.320 -0.000 0.000 0.219 206 A C 2.166 179.630 177.584 -0.199 0.000 1.158 206 A CA 0.944 52.956 52.037 -0.041 0.000 0.661 206 A CB -1.340 17.628 19.000 -0.053 0.000 0.801 206 A HN 0.168 nan 8.150 nan 0.000 0.452 207 L N -0.581 120.544 121.223 -0.164 0.000 2.068 207 L HA -0.038 4.302 4.340 -0.000 0.000 0.204 207 L C 2.458 179.285 176.870 -0.071 0.000 1.076 207 L CA 2.613 57.342 54.840 -0.186 0.000 0.753 207 L CB -0.999 40.980 42.059 -0.133 0.000 0.910 207 L HN 0.327 nan 8.230 nan 0.000 0.439 208 T N 0.140 114.692 114.554 -0.004 0.000 2.699 208 T HA -0.230 4.120 4.350 -0.000 0.000 0.268 208 T C 1.776 176.456 174.700 -0.034 0.000 1.036 208 T CA 1.938 64.074 62.100 0.061 0.000 1.147 208 T CB -0.458 68.514 68.868 0.173 0.000 0.862 208 T HN 0.259 nan 8.240 nan 0.000 0.446 209 L N 0.753 121.860 121.223 -0.194 0.000 2.005 209 L HA 0.096 4.436 4.340 -0.000 0.000 0.207 209 L C 2.360 179.036 176.870 -0.322 0.000 1.072 209 L CA 1.721 56.273 54.840 -0.479 0.000 0.744 209 L CB -0.703 40.947 42.059 -0.681 0.000 0.895 209 L HN 0.249 nan 8.230 nan 0.000 0.433 210 M N -1.490 117.932 119.600 -0.296 0.000 2.149 210 M HA -0.265 4.215 4.480 -0.000 0.000 0.261 210 M C 2.277 178.448 176.300 -0.214 0.000 1.064 210 M CA 1.934 57.054 55.300 -0.299 0.000 1.102 210 M CB -0.716 31.682 32.600 -0.335 0.000 1.369 210 M HN 0.493 nan 8.290 nan 0.000 0.408 211 H N 0.657 119.595 119.070 -0.219 0.000 2.253 211 H HA -0.173 4.383 4.556 -0.000 0.000 0.296 211 H C 1.944 177.140 175.328 -0.220 0.000 1.074 211 H CA 2.021 57.960 56.048 -0.180 0.000 1.263 211 H CB 0.218 29.956 29.762 -0.040 0.000 1.363 211 H HN 0.196 nan 8.280 nan 0.000 0.489 212 E N 0.579 120.879 120.200 0.167 0.000 2.153 212 E HA -0.143 4.207 4.350 -0.000 0.000 0.194 212 E C 2.568 179.164 176.600 -0.006 0.000 0.988 212 E CA 0.762 57.265 56.400 0.170 0.000 0.811 212 E CB -0.237 29.535 29.700 0.120 0.000 0.746 212 E HN 0.586 nan 8.360 nan 0.000 0.466 213 L N 0.289 121.427 121.223 -0.142 0.000 2.083 213 L HA -0.135 4.205 4.340 -0.000 0.000 0.209 213 L C 2.480 179.190 176.870 -0.265 0.000 1.083 213 L CA 0.756 55.480 54.840 -0.193 0.000 0.752 213 L CB -0.368 41.525 42.059 -0.277 0.000 0.899 213 L HN 0.098 nan 8.230 nan 0.000 0.433 214 I N -1.068 119.273 120.570 -0.382 0.000 2.226 214 I HA -0.324 3.846 4.170 -0.000 0.000 0.245 214 I C 2.655 178.385 176.117 -0.646 0.000 1.100 214 I CA 1.067 62.027 61.300 -0.567 0.000 1.374 214 I CB -0.499 37.142 38.000 -0.598 0.000 1.057 214 I HN 0.319 nan 8.210 nan 0.000 0.413 215 H N 0.380 119.239 119.070 -0.350 0.000 2.319 215 H HA -0.113 4.443 4.556 -0.000 0.000 0.299 215 H C 2.615 177.890 175.328 -0.089 0.000 1.092 215 H CA 1.662 57.607 56.048 -0.173 0.000 1.302 215 H CB -0.390 29.363 29.762 -0.016 0.000 1.373 215 H HN 0.249 nan 8.280 nan 0.000 0.497 216 S N 0.665 116.396 115.700 0.052 0.000 2.383 216 S HA -0.128 4.342 4.470 -0.000 0.000 0.229 216 S C 2.285 176.911 174.600 0.043 0.000 1.030 216 S CA 0.996 59.227 58.200 0.052 0.000 1.002 216 S CB -0.348 62.869 63.200 0.027 0.000 0.829 216 S HN 0.193 nan 8.310 nan 0.000 0.467 217 L N 1.371 122.563 121.223 -0.052 0.000 2.056 217 L HA -0.046 4.294 4.340 -0.000 0.000 0.207 217 L C 1.976 178.942 176.870 0.160 0.000 1.078 217 L CA 1.822 56.671 54.840 0.014 0.000 0.749 217 L CB -0.665 41.303 42.059 -0.152 0.000 0.901 217 L HN 0.380 nan 8.230 nan 0.000 0.433 218 H N -1.340 117.747 119.070 0.028 0.000 2.352 218 H HA -0.107 4.449 4.556 -0.000 0.000 0.299 218 H C 2.058 177.461 175.328 0.125 0.000 1.097 218 H CA 0.694 56.761 56.048 0.033 0.000 1.311 218 H CB -0.237 29.551 29.762 0.043 0.000 1.377 218 H HN 0.534 nan 8.280 nan 0.000 0.504 219 G N 0.727 109.677 108.800 0.251 0.000 2.404 219 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.215 219 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.215 219 G C 1.662 176.676 174.900 0.190 0.000 1.174 219 G CA 0.556 45.768 45.100 0.188 0.000 0.780 219 G HN 0.208 nan 8.290 nan 0.000 0.537 220 L N -1.095 120.238 121.223 0.184 0.000 2.079 220 L HA -0.086 4.254 4.340 -0.000 0.000 0.210 220 L C 2.231 179.171 176.870 0.116 0.000 1.081 220 L CA 0.858 55.782 54.840 0.140 0.000 0.752 220 L CB -0.290 41.836 42.059 0.111 0.000 0.896 220 L HN 0.203 nan 8.230 nan 0.000 0.433 221 Y N 0.124 120.496 120.300 0.119 0.000 2.462 221 Y HA 0.181 4.731 4.550 -0.000 0.000 0.293 221 Y C 1.614 177.669 175.900 0.258 0.000 1.195 221 Y CA 0.189 58.377 58.100 0.147 0.000 1.276 221 Y CB -0.277 38.253 38.460 0.118 0.000 1.082 221 Y HN 0.220 nan 8.280 nan 0.000 0.514 222 G N 0.894 109.881 108.800 0.312 0.000 2.395 222 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.300 222 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.300 222 G C 0.746 175.776 174.900 0.217 0.000 0.998 222 G CA 0.484 45.737 45.100 0.256 0.000 1.046 222 G HN 0.578 nan 8.290 nan 0.000 0.513 223 A N -0.932 122.002 122.820 0.190 0.000 2.500 223 A HA 0.473 4.793 4.320 -0.000 0.000 0.267 223 A C 1.700 179.320 177.584 0.060 0.000 1.290 223 A CA 0.712 52.819 52.037 0.116 0.000 0.928 223 A CB 0.064 19.116 19.000 0.086 0.000 1.066 223 A HN 0.456 nan 8.150 nan 0.000 0.516 224 K N -0.195 120.232 120.400 0.045 0.000 2.444 224 K HA 0.059 4.379 4.320 -0.000 0.000 0.193 224 K C 1.954 178.517 176.600 -0.062 0.000 1.024 224 K CA 0.457 56.751 56.287 0.012 0.000 1.077 224 K CB 0.105 32.621 32.500 0.027 0.000 0.833 224 K HN 0.452 nan 8.250 nan 0.000 0.517 225 G N 2.514 111.254 108.800 -0.101 0.000 2.631 225 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.219 225 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.219 225 G C 1.347 176.143 174.900 -0.172 0.000 1.214 225 G CA 0.901 45.904 45.100 -0.162 0.000 0.785 225 G HN 0.093 nan 8.290 nan 0.000 0.596 226 I N 1.618 122.066 120.570 -0.203 0.000 2.400 226 I HA -0.055 4.115 4.170 -0.000 0.000 0.248 226 I C 3.200 179.083 176.117 -0.391 0.000 1.109 226 I CA 1.861 62.914 61.300 -0.412 0.000 1.425 226 I CB -1.711 36.036 38.000 -0.420 0.000 1.094 226 I HN 0.402 nan 8.210 nan 0.000 0.425 227 T N -0.798 113.647 114.554 -0.181 0.000 2.759 227 T HA -0.168 4.182 4.350 -0.000 0.000 0.269 227 T C 1.709 176.399 174.700 -0.016 0.000 1.042 227 T CA 2.022 64.080 62.100 -0.071 0.000 1.140 227 T CB -1.139 67.728 68.868 -0.002 0.000 0.864 227 T HN 0.437 nan 8.240 nan 0.000 0.455 228 T N -1.869 112.668 114.554 -0.029 0.000 3.129 228 T HA 0.297 4.647 4.350 -0.000 0.000 0.251 228 T C 1.678 176.382 174.700 0.006 0.000 1.117 228 T CA 0.259 62.360 62.100 0.002 0.000 1.034 228 T CB -0.044 68.820 68.868 -0.006 0.000 0.968 228 T HN 0.452 nan 8.240 nan 0.000 0.526 229 K N -0.553 119.828 120.400 -0.031 0.000 2.141 229 K HA 0.144 4.464 4.320 -0.000 0.000 0.202 229 K C -0.229 176.477 176.600 0.177 0.000 1.045 229 K CA 0.051 56.351 56.287 0.022 0.000 0.971 229 K CB 0.249 32.711 32.500 -0.064 0.000 0.795 229 K HN 0.242 nan 8.250 nan 0.000 0.459 230 Y N 1.773 122.075 120.300 0.002 0.000 2.425 230 Y HA 0.106 4.656 4.550 -0.000 0.000 0.331 230 Y C 0.678 176.567 175.900 -0.019 0.000 1.157 230 Y CA -0.578 57.515 58.100 -0.013 0.000 1.372 230 Y CB 0.726 39.170 38.460 -0.026 0.000 1.253 230 Y HN 0.138 nan 8.280 nan 0.000 0.536 231 T N 0.783 115.406 114.554 0.115 0.000 2.883 231 T HA 0.698 5.048 4.350 -0.000 0.000 0.296 231 T C -1.028 173.646 174.700 -0.043 0.000 1.117 231 T CA -0.973 61.152 62.100 0.042 0.000 1.006 231 T CB 1.752 70.658 68.868 0.062 0.000 1.191 231 T HN 0.193 nan 8.240 nan 0.000 0.508 232 I N 3.310 123.836 120.570 -0.073 0.000 2.339 232 I HA 0.335 4.505 4.170 -0.000 0.000 0.290 232 I C 1.270 177.378 176.117 -0.015 0.000 0.994 232 I CA -0.423 60.806 61.300 -0.119 0.000 1.191 232 I CB 0.866 38.691 38.000 -0.291 0.000 1.343 232 I HN 1.038 nan 8.210 nan 0.000 0.458 233 T N 2.648 117.190 114.554 -0.019 0.000 2.849 233 T HA 0.225 4.575 4.350 -0.000 0.000 0.284 233 T C 0.845 175.557 174.700 0.020 0.000 1.004 233 T CA -0.528 61.576 62.100 0.007 0.000 1.021 233 T CB 0.951 69.815 68.868 -0.006 0.000 1.013 233 T HN 0.542 nan 8.240 nan 0.000 0.527 234 Q N -0.207 119.609 119.800 0.027 0.000 2.515 234 Q HA 0.019 4.359 4.340 -0.000 0.000 0.212 234 Q C 1.835 177.845 176.000 0.017 0.000 0.970 234 Q CA 0.821 56.641 55.803 0.029 0.000 0.941 234 Q CB -0.088 28.665 28.738 0.025 0.000 0.998 234 Q HN 0.662 nan 8.270 nan 0.000 0.518 235 K N 0.103 120.509 120.400 0.008 0.000 2.276 235 K HA 0.018 4.338 4.320 -0.000 0.000 0.198 235 K C 1.067 177.665 176.600 -0.003 0.000 1.052 235 K CA 0.142 56.430 56.287 0.001 0.000 0.984 235 K CB 0.313 32.811 32.500 -0.004 0.000 0.836 235 K HN 0.066 nan 8.250 nan 0.000 0.490 236 Q N 2.088 121.882 119.800 -0.010 0.000 2.401 236 Q HA -0.087 4.253 4.340 -0.000 0.000 0.202 236 Q C -0.375 175.622 176.000 -0.005 0.000 0.914 236 Q CA 0.238 56.028 55.803 -0.021 0.000 1.006 236 Q CB -0.623 28.087 28.738 -0.047 0.000 1.041 236 Q HN 0.378 nan 8.270 nan 0.000 0.501 237 N N -4.353 114.350 118.700 0.005 0.000 2.927 237 N HA -0.175 4.565 4.740 -0.000 0.000 0.220 237 N C -2.136 173.390 175.510 0.026 0.000 0.845 237 N CA 0.668 53.725 53.050 0.013 0.000 1.089 237 N CB -2.630 35.864 38.487 0.012 0.000 0.994 237 N HN 0.268 nan 8.380 nan 0.000 0.616 238 P HA 0.200 nan 4.420 nan 0.000 0.259 238 P C 1.048 178.373 177.300 0.041 0.000 1.635 238 P CA 0.055 63.192 63.100 0.061 0.000 1.199 238 P CB -0.420 31.349 31.700 0.115 0.000 1.850 239 L N 1.314 122.551 121.223 0.024 0.000 2.633 239 L HA -0.039 4.301 4.340 -0.000 0.000 0.235 239 L C 1.637 178.512 176.870 0.009 0.000 1.163 239 L CA 0.776 55.624 54.840 0.014 0.000 0.859 239 L CB -0.613 41.450 42.059 0.007 0.000 0.973 239 L HN 0.328 nan 8.230 nan 0.000 0.451 240 I N -1.348 119.228 120.570 0.010 0.000 3.578 240 I HA -0.016 4.154 4.170 -0.000 0.000 0.295 240 I C 0.848 176.962 176.117 -0.005 0.000 1.280 240 I CA 0.069 61.362 61.300 -0.013 0.000 1.347 240 I CB -0.450 37.532 38.000 -0.031 0.000 1.051 240 I HN 0.092 nan 8.210 nan 0.000 0.460 241 T N 2.110 116.685 114.554 0.036 0.000 2.898 241 T HA 0.110 4.460 4.350 -0.000 0.000 0.301 241 T C 0.713 175.435 174.700 0.037 0.000 1.049 241 T CA -0.108 62.029 62.100 0.063 0.000 1.095 241 T CB 0.411 69.343 68.868 0.108 0.000 0.976 241 T HN 0.170 nan 8.240 nan 0.000 0.539 242 N N 3.498 122.223 118.700 0.043 0.000 3.271 242 N HA 0.263 5.003 4.740 -0.000 0.000 0.303 242 N C 0.243 175.775 175.510 0.037 0.000 1.415 242 N CA -0.105 52.962 53.050 0.029 0.000 1.159 242 N CB -0.371 38.126 38.487 0.016 0.000 1.432 242 N HN 0.837 nan 8.380 nan 0.000 0.521 243 I N -0.692 119.899 120.570 0.035 0.000 8.785 243 I HA -0.309 3.861 4.170 -0.000 0.000 0.126 243 I C 0.734 176.877 176.117 0.043 0.000 1.862 243 I CA 0.534 61.854 61.300 0.033 0.000 2.038 243 I CB 0.318 38.334 38.000 0.026 0.000 3.895 243 I HN 0.707 nan 8.210 nan 0.000 0.169 244 R N 3.818 124.341 120.500 0.038 0.000 4.010 244 R HA -0.179 4.161 4.340 -0.000 0.000 0.409 244 R C 0.703 177.035 176.300 0.053 0.000 1.120 244 R CA 2.342 58.467 56.100 0.042 0.000 1.244 244 R CB -2.259 28.067 30.300 0.043 0.000 1.799 244 R HN 3.018 nan 8.270 nan 0.000 0.559 245 G N -1.174 107.663 108.800 0.062 0.000 2.760 245 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.246 245 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.246 245 G C -0.450 174.525 174.900 0.124 0.000 1.359 245 G CA -0.026 45.123 45.100 0.083 0.000 0.861 245 G HN 0.500 nan 8.290 nan 0.000 0.541 246 T N 1.898 116.557 114.554 0.175 0.000 2.824 246 T HA 0.527 4.877 4.350 -0.000 0.000 0.282 246 T C 0.353 175.191 174.700 0.230 0.000 0.993 246 T CA -0.729 61.527 62.100 0.260 0.000 0.967 246 T CB 0.983 70.127 68.868 0.460 0.000 0.960 246 T HN 0.677 nan 8.240 nan 0.000 0.441 247 N N 2.340 121.153 118.700 0.188 0.000 2.395 247 N HA 0.046 4.786 4.740 -0.000 0.000 0.246 247 N C 1.693 177.325 175.510 0.203 0.000 1.246 247 N CA -0.127 53.012 53.050 0.149 0.000 0.879 247 N CB 0.646 39.197 38.487 0.106 0.000 1.098 247 N HN 0.696 nan 8.380 nan 0.000 0.444 248 I N -1.453 119.193 120.570 0.126 0.000 3.001 248 I HA -0.087 4.083 4.170 -0.000 0.000 0.268 248 I C 1.733 177.972 176.117 0.204 0.000 1.267 248 I CA 0.890 62.262 61.300 0.120 0.000 1.472 248 I CB -0.145 37.871 38.000 0.026 0.000 1.089 248 I HN 0.376 nan 8.210 nan 0.000 0.468 249 E N 2.184 122.487 120.200 0.170 0.000 2.160 249 E HA -0.249 4.101 4.350 -0.000 0.000 0.195 249 E C 1.940 178.699 176.600 0.264 0.000 0.991 249 E CA 1.582 58.103 56.400 0.201 0.000 0.810 249 E CB -0.073 29.724 29.700 0.163 0.000 0.742 249 E HN 0.485 nan 8.360 nan 0.000 0.466 250 E N -0.320 119.995 120.200 0.192 0.000 2.047 250 E HA -0.127 4.223 4.350 -0.000 0.000 0.191 250 E C 1.900 178.447 176.600 -0.090 0.000 0.987 250 E CA 0.948 57.300 56.400 -0.080 0.000 0.799 250 E CB -0.543 28.866 29.700 -0.483 0.000 0.752 250 E HN 0.387 nan 8.360 nan 0.000 0.449 251 F N 0.553 120.477 119.950 -0.043 0.000 2.293 251 F HA -0.033 4.494 4.527 0.000 0.000 0.300 251 F C 2.285 178.133 175.800 0.079 0.000 1.086 251 F CA 0.540 58.574 58.000 0.058 0.000 1.375 251 F CB -0.529 38.508 39.000 0.061 0.000 1.045 251 F HN -0.038 nan 8.300 nan 0.000 0.516 252 L N -1.110 120.257 121.223 0.240 0.000 2.131 252 L HA -0.125 4.215 4.340 -0.000 0.000 0.206 252 L C 2.256 179.214 176.870 0.148 0.000 1.087 252 L CA 1.252 56.185 54.840 0.156 0.000 0.767 252 L CB -0.868 41.256 42.059 0.108 0.000 0.917 252 L HN 0.063 nan 8.230 nan 0.000 0.441 253 T N -0.695 113.916 114.554 0.095 0.000 2.896 253 T HA -0.130 4.220 4.350 -0.000 0.000 0.263 253 T C 1.534 176.117 174.700 -0.195 0.000 1.050 253 T CA 0.949 62.968 62.100 -0.134 0.000 1.140 253 T CB -0.185 68.383 68.868 -0.500 0.000 0.877 253 T HN 0.196 nan 8.240 nan 0.000 0.457 254 F N 1.756 121.604 119.950 -0.169 0.000 2.293 254 F HA 0.309 4.836 4.527 -0.000 0.000 0.297 254 F C 1.485 177.315 175.800 0.050 0.000 1.089 254 F CA 0.748 58.729 58.000 -0.031 0.000 1.377 254 F CB -0.569 38.464 39.000 0.054 0.000 1.051 254 F HN 0.339 nan 8.300 nan 0.000 0.511 255 G N 0.232 109.040 108.800 0.013 0.000 2.645 255 G HA2 0.214 4.174 3.960 -0.000 0.000 0.246 255 G HA3 0.214 4.174 3.960 -0.000 0.000 0.246 255 G C 0.656 175.470 174.900 -0.143 0.000 1.322 255 G CA -0.023 45.053 45.100 -0.039 0.000 0.898 255 G HN 1.620 nan 8.290 nan 0.000 0.573 256 G N -2.789 105.820 108.800 -0.319 0.000 2.512 256 G HA2 0.135 4.095 3.960 -0.000 0.000 0.254 256 G HA3 0.135 4.095 3.960 -0.000 0.000 0.254 256 G C 1.471 176.167 174.900 -0.340 0.000 1.199 256 G CA 2.179 46.774 45.100 -0.840 0.000 0.941 256 G HN 2.607 nan 8.290 nan 0.000 0.569 257 T N -1.688 112.698 114.554 -0.280 0.000 3.072 257 T HA 0.105 4.455 4.350 -0.000 0.000 0.266 257 T C 1.452 176.180 174.700 0.047 0.000 1.127 257 T CA 1.869 63.921 62.100 -0.080 0.000 1.107 257 T CB -0.077 68.764 68.868 -0.045 0.000 0.910 257 T HN 0.424 nan 8.240 nan 0.000 0.513 258 D N 0.963 121.435 120.400 0.120 0.000 2.378 258 D HA 0.114 4.754 4.640 -0.000 0.000 0.222 258 D C 1.656 178.132 176.300 0.295 0.000 0.980 258 D CA 0.312 54.491 54.000 0.298 0.000 0.907 258 D CB -0.201 40.791 40.800 0.320 0.000 0.899 258 D HN 0.418 nan 8.370 nan 0.000 0.527 259 L N 0.094 121.401 121.223 0.139 0.000 2.307 259 L HA -0.004 4.336 4.340 -0.000 0.000 0.211 259 L C 1.930 178.834 176.870 0.056 0.000 1.099 259 L CA 0.281 55.177 54.840 0.093 0.000 0.816 259 L CB -0.190 41.894 42.059 0.042 0.000 0.952 259 L HN -0.012 nan 8.230 nan 0.000 0.455 260 N N 1.233 119.963 118.700 0.050 0.000 2.036 260 N HA -0.197 4.543 4.740 -0.000 0.000 0.195 260 N C 1.869 177.388 175.510 0.014 0.000 1.037 260 N CA 1.629 54.695 53.050 0.026 0.000 0.855 260 N CB -0.342 38.161 38.487 0.026 0.000 1.033 260 N HN 0.344 nan 8.380 nan 0.000 0.423 261 I N 1.274 121.860 120.570 0.027 0.000 2.502 261 I HA -0.173 3.997 4.170 -0.000 0.000 0.258 261 I C 0.712 176.772 176.117 -0.095 0.000 1.172 261 I CA 0.681 61.959 61.300 -0.037 0.000 1.430 261 I CB -0.376 37.587 38.000 -0.062 0.000 1.086 261 I HN 0.017 nan 8.210 nan 0.000 0.440 262 I N 2.151 122.681 120.570 -0.066 0.000 2.379 262 I HA 0.023 4.193 4.170 -0.000 0.000 0.290 262 I C 1.235 177.326 176.117 -0.043 0.000 1.063 262 I CA -0.327 60.931 61.300 -0.070 0.000 1.351 262 I CB 0.738 38.717 38.000 -0.037 0.000 1.410 262 I HN 0.187 nan 8.210 nan 0.000 0.505 263 T N 1.551 116.074 114.554 -0.052 0.000 2.680 263 T HA -0.026 4.324 4.350 -0.000 0.000 0.314 263 T C 1.220 175.908 174.700 -0.020 0.000 1.045 263 T CA -0.241 61.835 62.100 -0.040 0.000 1.025 263 T CB 1.266 70.101 68.868 -0.055 0.000 1.000 263 T HN 0.565 nan 8.240 nan 0.000 0.535 264 S N -0.109 115.580 115.700 -0.018 0.000 2.436 264 S HA 0.076 4.546 4.470 -0.000 0.000 0.228 264 S C 2.260 176.860 174.600 -0.000 0.000 1.014 264 S CA 0.798 58.992 58.200 -0.010 0.000 0.950 264 S CB -1.098 62.092 63.200 -0.017 0.000 0.784 264 S HN 0.872 nan 8.310 nan 0.000 0.504 265 A N 1.042 123.859 122.820 -0.004 0.000 1.873 265 A HA -0.073 4.247 4.320 -0.000 0.000 0.215 265 A C 2.081 179.701 177.584 0.060 0.000 1.186 265 A CA 1.404 53.447 52.037 0.011 0.000 0.616 265 A CB -0.775 18.216 19.000 -0.015 0.000 0.823 265 A HN 0.638 nan 8.150 nan 0.000 0.442 266 Q N -0.068 119.766 119.800 0.057 0.000 2.077 266 Q HA -0.162 4.178 4.340 -0.000 0.000 0.206 266 Q C 2.453 178.553 176.000 0.167 0.000 0.989 266 Q CA 2.024 57.933 55.803 0.177 0.000 0.853 266 Q CB -0.275 28.531 28.738 0.114 0.000 0.907 266 Q HN 0.649 nan 8.270 nan 0.000 0.418 267 S N 0.839 116.589 115.700 0.082 0.000 2.382 267 S HA -0.140 4.330 4.470 -0.000 0.000 0.228 267 S C 1.616 176.284 174.600 0.113 0.000 1.027 267 S CA 0.947 59.190 58.200 0.072 0.000 0.991 267 S CB -0.281 62.942 63.200 0.039 0.000 0.823 267 S HN 0.348 nan 8.310 nan 0.000 0.469 268 N N 1.461 120.208 118.700 0.078 0.000 2.142 268 N HA -0.120 4.620 4.740 -0.000 0.000 0.186 268 N C 0.973 176.554 175.510 0.117 0.000 1.023 268 N CA 1.204 54.293 53.050 0.065 0.000 0.852 268 N CB -0.310 38.192 38.487 0.025 0.000 0.998 268 N HN 0.255 nan 8.380 nan 0.000 0.424 269 D N 0.860 121.339 120.400 0.131 0.000 2.144 269 D HA -0.096 4.544 4.640 -0.000 0.000 0.199 269 D C 2.055 178.402 176.300 0.079 0.000 0.984 269 D CA 0.355 54.427 54.000 0.121 0.000 0.834 269 D CB -0.119 40.806 40.800 0.207 0.000 0.955 269 D HN 0.279 nan 8.370 nan 0.000 0.465 270 I N 0.281 120.911 120.570 0.101 0.000 2.099 270 I HA -0.291 3.879 4.170 -0.000 0.000 0.239 270 I C 2.319 178.562 176.117 0.210 0.000 1.066 270 I CA 1.144 62.519 61.300 0.124 0.000 1.324 270 I CB -1.389 36.707 38.000 0.160 0.000 1.037 270 I HN 0.065 nan 8.210 nan 0.000 0.401 271 Y N 2.435 122.771 120.300 0.060 0.000 2.030 271 Y HA -0.376 4.173 4.550 -0.000 0.000 0.274 271 Y C 3.077 178.927 175.900 -0.083 0.000 1.153 271 Y CA 3.307 61.285 58.100 -0.204 0.000 1.115 271 Y CB -0.626 37.581 38.460 -0.421 0.000 0.969 271 Y HN 0.373 nan 8.280 nan 0.000 0.488 272 T N -1.564 113.053 114.554 0.106 0.000 2.759 272 T HA -0.223 4.127 4.350 -0.000 0.000 0.269 272 T C 1.820 176.467 174.700 -0.089 0.000 1.042 272 T CA 1.672 63.770 62.100 -0.004 0.000 1.140 272 T CB -0.634 68.267 68.868 0.054 0.000 0.864 272 T HN 0.403 nan 8.240 nan 0.000 0.455 273 N N 0.838 119.515 118.700 -0.039 0.000 2.171 273 N HA 0.013 4.753 4.740 -0.000 0.000 0.184 273 N C 1.817 177.281 175.510 -0.078 0.000 1.021 273 N CA 0.996 54.020 53.050 -0.044 0.000 0.854 273 N CB -0.324 38.148 38.487 -0.025 0.000 0.994 273 N HN 0.267 nan 8.380 nan 0.000 0.426 274 L N 1.307 122.481 121.223 -0.081 0.000 2.056 274 L HA -0.051 4.289 4.340 -0.000 0.000 0.207 274 L C 2.119 178.814 176.870 -0.290 0.000 1.078 274 L CA 1.066 55.812 54.840 -0.156 0.000 0.749 274 L CB -0.829 41.196 42.059 -0.057 0.000 0.901 274 L HN 0.082 nan 8.230 nan 0.000 0.433 275 L N -0.228 120.764 121.223 -0.386 0.000 2.079 275 L HA -0.109 4.231 4.340 -0.000 0.000 0.210 275 L C 2.454 179.104 176.870 -0.367 0.000 1.081 275 L CA 2.099 56.465 54.840 -0.790 0.000 0.752 275 L CB -1.188 40.162 42.059 -1.181 0.000 0.896 275 L HN 0.276 nan 8.230 nan 0.000 0.433 276 A N -1.005 121.677 122.820 -0.231 0.000 1.898 276 A HA -0.188 4.132 4.320 -0.000 0.000 0.216 276 A C 2.020 179.563 177.584 -0.067 0.000 1.181 276 A CA 1.690 53.653 52.037 -0.122 0.000 0.620 276 A CB -0.757 18.197 19.000 -0.076 0.000 0.819 276 A HN 0.518 nan 8.150 nan 0.000 0.442 277 D N -1.279 119.095 120.400 -0.044 0.000 2.178 277 D HA -0.135 4.505 4.640 -0.000 0.000 0.201 277 D C 1.558 177.890 176.300 0.052 0.000 0.980 277 D CA 1.199 55.196 54.000 -0.005 0.000 0.842 277 D CB -0.242 40.577 40.800 0.033 0.000 0.948 277 D HN 0.532 nan 8.370 nan 0.000 0.472 278 Y N 1.218 121.433 120.300 -0.141 0.000 2.286 278 Y HA 0.018 4.568 4.550 -0.000 0.000 0.293 278 Y C 2.248 178.034 175.900 -0.190 0.000 1.124 278 Y CA 0.335 58.341 58.100 -0.157 0.000 1.178 278 Y CB -0.311 38.219 38.460 0.117 0.000 1.010 278 Y HN -0.048 nan 8.280 nan 0.000 0.536 279 K N 0.062 120.465 120.400 0.005 0.000 2.148 279 K HA -0.191 4.129 4.320 -0.000 0.000 0.204 279 K C 2.059 178.618 176.600 -0.068 0.000 1.050 279 K CA 1.389 57.652 56.287 -0.040 0.000 0.942 279 K CB -0.028 32.435 32.500 -0.062 0.000 0.724 279 K HN 0.024 nan 8.250 nan 0.000 0.446 280 K N 1.691 122.038 120.400 -0.089 0.000 2.057 280 K HA -0.054 4.266 4.320 -0.000 0.000 0.206 280 K C 1.677 178.171 176.600 -0.176 0.000 1.050 280 K CA 1.168 57.395 56.287 -0.099 0.000 0.935 280 K CB -0.048 32.401 32.500 -0.084 0.000 0.715 280 K HN 0.057 nan 8.250 nan 0.000 0.439 281 I N 0.325 120.686 120.570 -0.348 0.000 2.617 281 I HA -0.120 4.050 4.170 -0.000 0.000 0.256 281 I C 2.175 178.035 176.117 -0.428 0.000 1.167 281 I CA 0.728 61.676 61.300 -0.586 0.000 1.469 281 I CB -0.244 37.084 38.000 -1.119 0.000 1.098 281 I HN 0.257 nan 8.210 nan 0.000 0.436 282 A N 1.051 123.722 122.820 -0.248 0.000 1.855 282 A HA -0.202 4.118 4.320 -0.000 0.000 0.215 282 A C 2.522 180.113 177.584 0.012 0.000 1.191 282 A CA 2.074 54.062 52.037 -0.082 0.000 0.613 282 A CB -0.873 18.140 19.000 0.021 0.000 0.829 282 A HN 0.479 nan 8.150 nan 0.000 0.442 283 S N -0.098 115.599 115.700 -0.004 0.000 2.399 283 S HA -0.188 4.282 4.470 -0.000 0.000 0.231 283 S C 1.904 176.519 174.600 0.025 0.000 1.022 283 S CA 1.552 59.769 58.200 0.027 0.000 0.983 283 S CB -0.310 62.895 63.200 0.009 0.000 0.803 283 S HN 0.606 nan 8.310 nan 0.000 0.480 284 K N 0.770 121.160 120.400 -0.017 0.000 2.001 284 K HA 0.007 4.327 4.320 -0.000 0.000 0.208 284 K C 2.171 178.801 176.600 0.049 0.000 1.048 284 K CA 1.307 57.600 56.287 0.011 0.000 0.932 284 K CB -0.378 32.119 32.500 -0.005 0.000 0.715 284 K HN 0.352 nan 8.250 nan 0.000 0.437 285 L N 1.152 122.391 121.223 0.026 0.000 2.191 285 L HA -0.102 4.237 4.340 -0.000 0.000 0.212 285 L C 1.793 178.772 176.870 0.182 0.000 1.103 285 L CA 1.624 56.527 54.840 0.105 0.000 0.769 285 L CB -0.330 41.727 42.059 -0.004 0.000 0.908 285 L HN 0.080 nan 8.230 nan 0.000 0.438 286 S N -0.619 115.215 115.700 0.224 0.000 2.447 286 S HA -0.126 4.344 4.470 -0.000 0.000 0.233 286 S C 1.739 176.410 174.600 0.118 0.000 1.006 286 S CA 1.159 59.508 58.200 0.248 0.000 0.957 286 S CB -0.201 63.102 63.200 0.173 0.000 0.773 286 S HN 0.522 nan 8.310 nan 0.000 0.507 287 K N 0.926 121.368 120.400 0.070 0.000 2.379 287 K HA 0.169 4.489 4.320 -0.000 0.000 0.194 287 K C 0.044 176.638 176.600 -0.010 0.000 1.031 287 K CA -0.043 56.259 56.287 0.026 0.000 1.037 287 K CB 0.215 32.725 32.500 0.017 0.000 0.824 287 K HN 0.109 nan 8.250 nan 0.000 0.516 288 V N 2.963 122.854 119.914 -0.039 0.000 2.681 288 V HA -0.123 3.997 4.120 -0.000 0.000 0.306 288 V C 0.651 176.683 176.094 -0.104 0.000 1.077 288 V CA 0.200 62.398 62.300 -0.169 0.000 1.224 288 V CB 0.229 31.823 31.823 -0.381 0.000 0.879 288 V HN 0.306 nan 8.190 nan 0.000 0.494 289 Q N 3.607 123.340 119.800 -0.110 0.000 2.333 289 Q HA 0.029 4.369 4.340 -0.000 0.000 0.299 289 Q C 0.566 176.551 176.000 -0.025 0.000 1.067 289 Q CA 0.793 56.565 55.803 -0.051 0.000 0.943 289 Q CB 1.003 29.716 28.738 -0.041 0.000 1.233 289 Q HN 0.757 nan 8.270 nan 0.000 0.401 290 V N 0.609 120.523 119.914 -0.001 0.000 3.342 290 V HA 0.191 4.311 4.120 -0.000 0.000 0.322 290 V C 1.263 177.369 176.094 0.021 0.000 1.370 290 V CA 0.753 63.064 62.300 0.018 0.000 1.170 290 V CB 0.233 32.067 31.823 0.019 0.000 1.101 290 V HN 0.677 nan 8.190 nan 0.000 0.442 291 S N 1.212 116.922 115.700 0.016 0.000 2.362 291 S HA 0.000 4.470 4.470 -0.000 0.000 0.221 291 S C 1.156 175.775 174.600 0.031 0.000 1.032 291 S CA 0.793 59.005 58.200 0.020 0.000 0.973 291 S CB -0.418 62.791 63.200 0.016 0.000 0.849 291 S HN 0.685 nan 8.310 nan 0.000 0.465 292 N N 1.634 120.358 118.700 0.040 0.000 2.439 292 N HA 0.327 5.067 4.740 -0.000 0.000 0.249 292 N C -1.906 173.646 175.510 0.070 0.000 1.003 292 N CA -2.004 51.079 53.050 0.055 0.000 0.942 292 N CB 1.864 40.391 38.487 0.066 0.000 1.115 292 N HN 0.234 nan 8.380 nan 0.000 0.505 293 P HA -0.036 nan 4.420 nan 0.000 0.225 293 P C 1.120 178.470 177.300 0.083 0.000 1.156 293 P CA 0.612 63.754 63.100 0.069 0.000 0.787 293 P CB 0.561 32.293 31.700 0.052 0.000 0.802 294 L N -1.120 120.153 121.223 0.084 0.000 2.622 294 L HA -0.006 4.334 4.340 -0.000 0.000 0.233 294 L C 1.971 178.921 176.870 0.132 0.000 1.156 294 L CA 0.095 54.989 54.840 0.090 0.000 0.866 294 L CB -0.516 41.589 42.059 0.077 0.000 0.980 294 L HN -0.023 nan 8.230 nan 0.000 0.448 295 L N -0.766 120.555 121.223 0.164 0.000 2.554 295 L HA 0.075 4.415 4.340 -0.000 0.000 0.225 295 L C 1.744 178.787 176.870 0.290 0.000 1.104 295 L CA 1.011 56.007 54.840 0.260 0.000 0.866 295 L CB -0.421 41.794 42.059 0.259 0.000 1.047 295 L HN 0.214 nan 8.230 nan 0.000 0.468 296 N N 0.098 118.916 118.700 0.198 0.000 2.104 296 N HA -0.178 4.562 4.740 -0.000 0.000 0.190 296 N C -1.071 174.538 175.510 0.164 0.000 1.024 296 N CA 1.408 54.569 53.050 0.186 0.000 0.853 296 N CB -0.805 37.760 38.487 0.130 0.000 1.008 296 N HN 0.282 nan 8.380 nan 0.000 0.424 297 P HA -0.149 nan 4.420 nan 0.000 0.215 297 P C 0.796 178.061 177.300 -0.058 0.000 1.153 297 P CA 1.037 64.138 63.100 0.002 0.000 0.853 297 P CB -0.000 31.670 31.700 -0.049 0.000 0.788 298 Y N 0.432 120.722 120.300 -0.016 0.000 2.242 298 Y HA -0.130 4.420 4.550 -0.000 0.000 0.291 298 Y C 2.102 177.957 175.900 -0.075 0.000 1.137 298 Y CA 1.413 59.407 58.100 -0.177 0.000 1.181 298 Y CB -0.547 37.800 38.460 -0.189 0.000 0.989 298 Y HN -0.120 nan 8.280 nan 0.000 0.527 299 K N -0.297 120.351 120.400 0.413 0.000 2.097 299 K HA -0.169 4.151 4.320 -0.000 0.000 0.206 299 K C 1.541 178.283 176.600 0.236 0.000 1.049 299 K CA 1.491 58.052 56.287 0.457 0.000 0.933 299 K CB -0.123 32.627 32.500 0.416 0.000 0.717 299 K HN 0.269 nan 8.250 nan 0.000 0.442 300 D N 0.428 120.913 120.400 0.142 0.000 2.117 300 D HA -0.145 4.495 4.640 -0.000 0.000 0.198 300 D C 1.906 178.208 176.300 0.003 0.000 0.982 300 D CA 1.010 55.063 54.000 0.088 0.000 0.828 300 D CB -0.350 40.481 40.800 0.051 0.000 0.967 300 D HN 0.067 nan 8.370 nan 0.000 0.464 301 V N -0.046 119.777 119.914 -0.152 0.000 2.407 301 V HA -0.228 3.892 4.120 -0.000 0.000 0.248 301 V C 1.890 177.888 176.094 -0.161 0.000 1.055 301 V CA 1.465 63.610 62.300 -0.258 0.000 1.049 301 V CB -0.618 30.897 31.823 -0.513 0.000 0.662 301 V HN -0.064 nan 8.190 nan 0.000 0.455 302 F N 0.982 121.012 119.950 0.134 0.000 2.367 302 F HA 0.130 4.657 4.527 -0.000 0.000 0.298 302 F C 2.453 178.347 175.800 0.157 0.000 1.094 302 F CA 1.299 59.429 58.000 0.216 0.000 1.409 302 F CB -0.779 38.458 39.000 0.396 0.000 1.064 302 F HN 0.295 nan 8.300 nan 0.000 0.528 303 E N 0.535 120.855 120.200 0.200 0.000 2.051 303 E HA -0.211 4.139 4.350 -0.000 0.000 0.192 303 E C 2.364 179.064 176.600 0.168 0.000 0.991 303 E CA 1.216 57.695 56.400 0.132 0.000 0.799 303 E CB -0.110 29.695 29.700 0.175 0.000 0.748 303 E HN 0.287 nan 8.360 nan 0.000 0.449 304 A N 1.513 124.406 122.820 0.121 0.000 1.873 304 A HA -0.187 4.133 4.320 -0.000 0.000 0.215 304 A C 2.128 179.759 177.584 0.078 0.000 1.186 304 A CA 1.651 53.742 52.037 0.091 0.000 0.616 304 A CB -0.492 18.535 19.000 0.045 0.000 0.823 304 A HN 0.209 nan 8.150 nan 0.000 0.442 305 K N -1.449 118.962 120.400 0.018 0.000 2.063 305 K HA -0.168 4.152 4.320 -0.000 0.000 0.208 305 K C 1.081 177.574 176.600 -0.179 0.000 1.048 305 K CA 1.739 57.942 56.287 -0.141 0.000 0.928 305 K CB -0.279 31.983 32.500 -0.397 0.000 0.713 305 K HN 0.591 nan 8.250 nan 0.000 0.442 306 Y N -0.036 120.287 120.300 0.039 0.000 2.493 306 Y HA 0.223 4.773 4.550 0.000 0.000 0.275 306 Y C 0.895 176.873 175.900 0.130 0.000 1.183 306 Y CA 0.134 58.208 58.100 -0.044 0.000 1.258 306 Y CB 0.781 39.078 38.460 -0.271 0.000 1.108 306 Y HN 0.302 nan 8.280 nan 0.000 0.521 307 G N 1.571 110.526 108.800 0.259 0.000 2.338 307 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.296 307 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.296 307 G C -0.319 174.730 174.900 0.249 0.000 1.040 307 G CA 0.005 45.255 45.100 0.250 0.000 1.004 307 G HN 0.325 nan 8.290 nan 0.000 0.509 308 L N -0.387 120.976 121.223 0.233 0.000 2.360 308 L HA 0.656 4.996 4.340 -0.000 0.000 0.271 308 L C -0.071 176.950 176.870 0.252 0.000 1.057 308 L CA -1.146 53.838 54.840 0.241 0.000 0.803 308 L CB 1.194 43.396 42.059 0.239 0.000 1.207 308 L HN 0.005 nan 8.230 nan 0.000 0.445 309 D N 0.996 121.537 120.400 0.235 0.000 2.299 309 D HA 0.364 5.004 4.640 -0.000 0.000 0.243 309 D C -0.794 175.611 176.300 0.175 0.000 0.982 309 D CA -0.470 53.639 54.000 0.182 0.000 0.924 309 D CB 2.646 43.517 40.800 0.119 0.000 1.238 309 D HN 0.301 nan 8.370 nan 0.000 0.484 310 K N 1.613 122.056 120.400 0.072 0.000 2.413 310 K HA 0.244 4.564 4.320 -0.000 0.000 0.257 310 K C -0.806 175.749 176.600 -0.076 0.000 0.946 310 K CA -0.673 55.547 56.287 -0.112 0.000 0.823 310 K CB 1.128 33.488 32.500 -0.233 0.000 1.109 310 K HN 0.401 nan 8.250 nan 0.000 0.427 311 D N 3.070 123.420 120.400 -0.084 0.000 2.414 311 D HA 0.120 4.760 4.640 -0.000 0.000 0.259 311 D C 1.090 177.355 176.300 -0.058 0.000 1.269 311 D CA -0.194 53.778 54.000 -0.047 0.000 1.028 311 D CB 0.571 41.352 40.800 -0.032 0.000 1.093 311 D HN 0.392 nan 8.370 nan 0.000 0.545 312 A N -0.189 122.610 122.820 -0.034 0.000 1.933 312 A HA -0.142 4.178 4.320 -0.000 0.000 0.218 312 A C 2.095 179.656 177.584 -0.038 0.000 1.175 312 A CA 1.709 53.728 52.037 -0.030 0.000 0.628 312 A CB -1.034 17.956 19.000 -0.016 0.000 0.814 312 A HN 0.488 nan 8.150 nan 0.000 0.444 313 S N -1.446 114.230 115.700 -0.041 0.000 2.555 313 S HA 0.295 4.765 4.470 -0.000 0.000 0.230 313 S C 1.381 175.943 174.600 -0.064 0.000 0.978 313 S CA 0.936 59.111 58.200 -0.040 0.000 0.934 313 S CB -0.189 62.993 63.200 -0.031 0.000 0.766 313 S HN 1.715 nan 8.310 nan 0.000 0.533 314 G N 1.222 109.960 108.800 -0.103 0.000 2.132 314 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.228 314 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.228 314 G C -0.136 174.607 174.900 -0.262 0.000 1.000 314 G CA -0.404 44.591 45.100 -0.174 0.000 0.693 314 G HN 0.390 nan 8.290 nan 0.000 0.515 315 I N 0.523 120.972 120.570 -0.201 0.000 2.392 315 I HA 0.460 4.630 4.170 -0.000 0.000 0.295 315 I C 0.330 176.342 176.117 -0.174 0.000 0.985 315 I CA -1.694 59.518 61.300 -0.147 0.000 1.221 315 I CB 0.741 38.717 38.000 -0.040 0.000 1.366 315 I HN 0.035 nan 8.210 nan 0.000 0.467 316 Y N 3.600 123.925 120.300 0.042 0.000 2.308 316 Y HA 0.408 4.958 4.550 -0.000 0.000 0.329 316 Y C 0.898 176.818 175.900 0.035 0.000 1.111 316 Y CA -0.194 57.937 58.100 0.052 0.000 1.179 316 Y CB 1.374 39.875 38.460 0.068 0.000 1.201 316 Y HN 0.604 nan 8.280 nan 0.000 0.483 317 S N 0.677 116.498 115.700 0.201 0.000 2.595 317 S HA 0.747 5.217 4.470 -0.000 0.000 0.281 317 S C -1.214 173.466 174.600 0.134 0.000 1.117 317 S CA -1.012 57.261 58.200 0.122 0.000 0.873 317 S CB 1.258 64.504 63.200 0.077 0.000 1.108 317 S HN 0.328 nan 8.310 nan 0.000 0.477 318 V N 2.869 122.842 119.914 0.099 0.000 2.649 318 V HA 0.363 4.483 4.120 -0.000 0.000 0.292 318 V C 0.327 176.493 176.094 0.120 0.000 1.055 318 V CA -0.608 61.769 62.300 0.128 0.000 1.023 318 V CB 1.014 32.891 31.823 0.090 0.000 0.992 318 V HN 0.951 nan 8.190 nan 0.000 0.480 319 N N 4.567 123.368 118.700 0.169 0.000 2.469 319 N HA 0.191 4.930 4.740 -0.000 0.000 0.253 319 N C 0.852 176.476 175.510 0.189 0.000 0.970 319 N CA -0.554 52.586 53.050 0.151 0.000 0.940 319 N CB 1.320 39.898 38.487 0.151 0.000 1.128 319 N HN 0.477 nan 8.380 nan 0.000 0.503 320 I N 2.946 123.602 120.570 0.143 0.000 2.236 320 I HA -0.304 3.866 4.170 -0.000 0.000 0.249 320 I C 1.673 177.933 176.117 0.239 0.000 1.102 320 I CA 1.070 62.477 61.300 0.178 0.000 1.365 320 I CB -0.717 37.350 38.000 0.111 0.000 1.051 320 I HN 0.587 nan 8.210 nan 0.000 0.420 321 N N 0.844 119.651 118.700 0.178 0.000 2.171 321 N HA -0.120 4.620 4.740 -0.000 0.000 0.184 321 N C 1.792 177.408 175.510 0.176 0.000 1.021 321 N CA 0.935 54.081 53.050 0.161 0.000 0.854 321 N CB -0.101 38.455 38.487 0.114 0.000 0.994 321 N HN 0.436 nan 8.380 nan 0.000 0.426 322 K N 0.170 120.682 120.400 0.188 0.000 2.057 322 K HA -0.099 4.221 4.320 -0.000 0.000 0.207 322 K C 1.893 178.630 176.600 0.227 0.000 1.049 322 K CA 0.796 57.194 56.287 0.185 0.000 0.931 322 K CB -0.260 32.355 32.500 0.191 0.000 0.714 322 K HN 0.059 nan 8.250 nan 0.000 0.440 323 F N 2.965 123.007 119.950 0.153 0.000 2.046 323 F HA -0.253 4.274 4.527 0.000 0.000 0.297 323 F C 1.855 177.755 175.800 0.168 0.000 1.123 323 F CA 1.570 59.667 58.000 0.162 0.000 1.199 323 F CB -0.328 38.723 39.000 0.085 0.000 0.972 323 F HN 0.039 nan 8.300 nan 0.000 0.474 324 N N 0.703 119.573 118.700 0.284 0.000 2.137 324 N HA -0.213 4.527 4.740 -0.000 0.000 0.190 324 N C 1.455 177.040 175.510 0.125 0.000 1.017 324 N CA 1.765 54.952 53.050 0.227 0.000 0.859 324 N CB -0.689 37.950 38.487 0.252 0.000 1.002 324 N HN 0.439 nan 8.380 nan 0.000 0.428 325 D N 0.724 121.179 120.400 0.091 0.000 2.178 325 D HA -0.010 4.630 4.640 -0.000 0.000 0.202 325 D C 2.082 178.378 176.300 -0.007 0.000 0.974 325 D CA 0.368 54.398 54.000 0.049 0.000 0.841 325 D CB -0.028 40.804 40.800 0.053 0.000 0.953 325 D HN 0.332 nan 8.370 nan 0.000 0.478 326 I N 0.018 120.563 120.570 -0.041 0.000 2.353 326 I HA -0.215 3.954 4.170 -0.000 0.000 0.248 326 I C 2.155 178.154 176.117 -0.196 0.000 1.119 326 I CA 0.493 61.719 61.300 -0.125 0.000 1.417 326 I CB -0.097 37.865 38.000 -0.064 0.000 1.078 326 I HN -0.126 nan 8.210 nan 0.000 0.421 327 F N 1.873 121.614 119.950 -0.348 0.000 2.113 327 F HA -0.202 4.325 4.527 -0.000 0.000 0.297 327 F C 2.574 178.343 175.800 -0.052 0.000 1.103 327 F CA 1.717 59.585 58.000 -0.221 0.000 1.248 327 F CB -0.222 38.684 39.000 -0.156 0.000 0.999 327 F HN -0.153 nan 8.300 nan 0.000 0.475 328 K N 0.596 121.059 120.400 0.104 0.000 2.063 328 K HA -0.278 4.042 4.320 -0.000 0.000 0.208 328 K C 2.325 178.850 176.600 -0.125 0.000 1.048 328 K CA 1.867 58.168 56.287 0.024 0.000 0.928 328 K CB -0.306 32.215 32.500 0.035 0.000 0.713 328 K HN 0.235 nan 8.250 nan 0.000 0.442 329 K N 0.679 120.983 120.400 -0.161 0.000 2.026 329 K HA -0.114 4.206 4.320 -0.000 0.000 0.208 329 K C 2.217 178.668 176.600 -0.248 0.000 1.048 329 K CA 1.287 57.442 56.287 -0.219 0.000 0.929 329 K CB -0.079 32.325 32.500 -0.160 0.000 0.713 329 K HN 0.176 nan 8.250 nan 0.000 0.439 330 L N -0.213 120.782 121.223 -0.380 0.000 2.046 330 L HA -0.184 4.156 4.340 -0.000 0.000 0.208 330 L C 1.585 178.129 176.870 -0.544 0.000 1.077 330 L CA 1.278 55.790 54.840 -0.547 0.000 0.747 330 L CB -0.209 41.250 42.059 -1.000 0.000 0.896 330 L HN 0.260 nan 8.230 nan 0.000 0.432 331 Y N -2.213 117.962 120.300 -0.209 0.000 2.458 331 Y HA 0.125 4.675 4.550 -0.000 0.000 0.256 331 Y C 2.392 178.213 175.900 -0.131 0.000 1.159 331 Y CA -0.128 57.875 58.100 -0.161 0.000 1.261 331 Y CB 0.016 38.267 38.460 -0.349 0.000 1.119 331 Y HN -0.012 nan 8.280 nan 0.000 0.524 332 S N -0.366 115.255 115.700 -0.131 0.000 2.489 332 S HA 0.024 4.494 4.470 -0.000 0.000 0.228 332 S C 0.061 174.511 174.600 -0.249 0.000 0.995 332 S CA 0.264 58.333 58.200 -0.219 0.000 0.934 332 S CB -0.293 62.688 63.200 -0.364 0.000 0.771 332 S HN 0.137 nan 8.310 nan 0.000 0.522 333 F N 3.001 122.908 119.950 -0.072 0.000 2.438 333 F HA 0.364 4.891 4.527 -0.000 0.000 0.360 333 F C 1.000 176.734 175.800 -0.110 0.000 1.118 333 F CA -0.547 57.388 58.000 -0.107 0.000 1.164 333 F CB 0.402 39.303 39.000 -0.166 0.000 1.131 333 F HN -0.088 nan 8.300 nan 0.000 0.527 334 T N -0.425 114.168 114.554 0.066 0.000 2.903 334 T HA 0.669 5.019 4.350 -0.000 0.000 0.299 334 T C 0.616 175.253 174.700 -0.105 0.000 1.093 334 T CA -0.425 61.650 62.100 -0.040 0.000 1.002 334 T CB 1.754 70.612 68.868 -0.017 0.000 1.127 334 T HN 0.467 nan 8.240 nan 0.000 0.488 335 A N 1.370 124.065 122.820 -0.209 0.000 1.933 335 A HA 0.103 4.422 4.320 -0.000 0.000 0.218 335 A C 1.803 179.228 177.584 -0.265 0.000 1.175 335 A CA 1.269 53.186 52.037 -0.200 0.000 0.628 335 A CB -1.117 17.846 19.000 -0.061 0.000 0.814 335 A HN 0.861 nan 8.150 nan 0.000 0.444 336 F N 1.337 120.953 119.950 -0.557 0.000 2.075 336 F HA -0.175 4.353 4.527 0.000 0.000 0.297 336 F C 1.843 177.505 175.800 -0.230 0.000 1.113 336 F CA 2.175 59.882 58.000 -0.488 0.000 1.218 336 F CB -0.137 38.537 39.000 -0.543 0.000 0.984 336 F HN 0.264 nan 8.300 nan 0.000 0.472 337 D N 0.260 120.595 120.400 -0.109 0.000 2.178 337 D HA -0.129 4.511 4.640 -0.000 0.000 0.202 337 D C 2.444 178.681 176.300 -0.105 0.000 0.974 337 D CA 1.124 55.056 54.000 -0.113 0.000 0.841 337 D CB -0.372 40.425 40.800 -0.005 0.000 0.953 337 D HN 0.349 nan 8.370 nan 0.000 0.478 338 L N 0.775 121.962 121.223 -0.060 0.000 2.217 338 L HA -0.065 4.275 4.340 -0.000 0.000 0.211 338 L C 2.535 179.432 176.870 0.046 0.000 1.107 338 L CA 0.597 55.470 54.840 0.055 0.000 0.783 338 L CB -0.271 41.811 42.059 0.039 0.000 0.919 338 L HN -0.038 nan 8.230 nan 0.000 0.442 339 A N -0.337 122.393 122.820 -0.149 0.000 1.933 339 A HA -0.183 4.137 4.320 -0.000 0.000 0.218 339 A C 2.345 179.830 177.584 -0.165 0.000 1.175 339 A CA 2.196 54.116 52.037 -0.195 0.000 0.628 339 A CB -0.768 18.017 19.000 -0.358 0.000 0.814 339 A HN 0.346 nan 8.150 nan 0.000 0.444 340 T N 0.222 114.635 114.554 -0.236 0.000 2.652 340 T HA -0.154 4.196 4.350 -0.000 0.000 0.267 340 T C 1.903 176.577 174.700 -0.044 0.000 1.039 340 T CA 1.920 63.921 62.100 -0.166 0.000 1.153 340 T CB -0.233 68.520 68.868 -0.190 0.000 0.863 340 T HN 0.573 nan 8.240 nan 0.000 0.428 341 K N 0.029 120.420 120.400 -0.014 0.000 2.211 341 K HA 0.059 4.379 4.320 -0.000 0.000 0.203 341 K C 1.514 178.066 176.600 -0.080 0.000 1.050 341 K CA 0.935 57.201 56.287 -0.035 0.000 0.945 341 K CB -0.147 32.333 32.500 -0.033 0.000 0.732 341 K HN 0.306 nan 8.250 nan 0.000 0.451 342 F N 1.342 121.250 119.950 -0.071 0.000 2.765 342 F HA 0.063 4.590 4.527 -0.000 0.000 0.302 342 F C -0.078 175.706 175.800 -0.028 0.000 1.111 342 F CA 0.067 58.032 58.000 -0.057 0.000 1.359 342 F CB 0.051 39.006 39.000 -0.074 0.000 1.097 342 F HN -0.037 nan 8.300 nan 0.000 0.577 343 Q N 0.221 120.098 119.800 0.128 0.000 2.452 343 Q HA -0.178 4.162 4.340 -0.000 0.000 0.318 343 Q C -0.952 175.174 176.000 0.209 0.000 1.386 343 Q CA 0.004 55.938 55.803 0.218 0.000 0.872 343 Q CB -1.780 27.076 28.738 0.198 0.000 1.151 343 Q HN 0.133 nan 8.270 nan 0.000 0.417 344 V N 0.564 120.427 119.914 -0.085 0.000 2.628 344 V HA 0.408 4.528 4.120 -0.000 0.000 0.306 344 V C 0.051 175.692 176.094 -0.755 0.000 1.045 344 V CA -0.888 61.237 62.300 -0.292 0.000 0.905 344 V CB 2.106 33.862 31.823 -0.112 0.000 0.997 344 V HN 0.118 nan 8.190 nan 0.000 0.436 345 K N 3.754 123.579 120.400 -0.958 0.000 2.312 345 K HA 0.457 4.777 4.320 -0.000 0.000 0.287 345 K C -0.303 176.175 176.600 -0.203 0.000 1.062 345 K CA -0.131 55.626 56.287 -0.882 0.000 0.934 345 K CB 0.134 32.062 32.500 -0.953 0.000 1.027 345 K HN 0.939 nan 8.250 nan 0.000 0.478 346 C N 2.994 122.153 119.300 -0.234 0.000 2.803 346 C HA 0.747 5.207 4.460 -0.000 0.000 0.389 346 C C 0.097 174.793 174.990 -0.489 0.000 1.433 346 C CA -1.222 57.622 59.018 -0.290 0.000 1.714 346 C CB 0.917 28.543 27.740 -0.190 0.000 2.106 346 C HN 0.978 nan 8.230 nan 0.000 0.480 347 R N 0.390 120.503 120.500 -0.645 0.000 2.541 347 R HA 0.441 4.780 4.340 -0.000 0.000 0.263 347 R C 0.836 177.260 176.300 0.207 0.000 1.112 347 R CA -0.162 55.678 56.100 -0.433 0.000 1.170 347 R CB 0.331 30.265 30.300 -0.610 0.000 1.167 347 R HN 0.813 nan 8.270 nan 0.000 0.582 348 Q N 0.345 120.255 119.800 0.184 0.000 2.046 348 Q HA -0.054 4.286 4.340 -0.000 0.000 0.200 348 Q C 0.131 176.251 176.000 0.201 0.000 0.975 348 Q CA 1.907 57.840 55.803 0.217 0.000 0.836 348 Q CB 0.188 29.024 28.738 0.162 0.000 0.896 348 Q HN 0.722 nan 8.270 nan 0.000 0.428 349 T N -2.138 112.403 114.554 -0.022 0.000 2.868 349 T HA 0.221 4.571 4.350 -0.000 0.000 0.306 349 T C -0.255 173.955 174.700 -0.816 0.000 1.224 349 T CA -0.520 61.397 62.100 -0.305 0.000 1.012 349 T CB 0.385 69.185 68.868 -0.115 0.000 1.221 349 T HN 0.232 nan 8.240 nan 0.000 0.499 350 Y N 4.036 123.554 120.300 -1.303 0.000 2.293 350 Y HA 0.277 4.827 4.550 -0.000 0.000 0.291 350 Y C 0.841 176.460 175.900 -0.468 0.000 1.137 350 Y CA 0.813 58.289 58.100 -1.041 0.000 1.202 350 Y CB 0.056 38.014 38.460 -0.837 0.000 0.990 350 Y HN 0.497 nan 8.280 nan 0.000 0.537 351 I N 1.595 121.906 120.570 -0.432 0.000 2.754 351 I HA 0.330 4.500 4.170 -0.000 0.000 0.285 351 I C 0.895 176.863 176.117 -0.249 0.000 1.166 351 I CA 1.074 62.195 61.300 -0.298 0.000 1.417 351 I CB -0.138 37.809 38.000 -0.090 0.000 1.382 351 I HN 0.468 nan 8.210 nan 0.000 0.588 352 G N 5.361 113.984 108.800 -0.294 0.000 2.392 352 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.677 352 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.677 352 G C -1.270 173.268 174.900 -0.603 0.000 1.334 352 G CA -0.816 44.014 45.100 -0.450 0.000 0.961 352 G HN 0.640 nan 8.290 nan 0.000 0.616 353 Q N -0.285 119.116 119.800 -0.664 0.000 2.316 353 Q HA 0.662 5.002 4.340 -0.000 0.000 0.264 353 Q C -1.378 174.223 176.000 -0.664 0.000 0.987 353 Q CA -0.680 54.837 55.803 -0.476 0.000 0.852 353 Q CB 1.408 30.006 28.738 -0.232 0.000 1.287 353 Q HN 0.507 nan 8.270 nan 0.000 0.448 354 Y N 1.317 121.557 120.300 -0.099 0.000 2.446 354 Y HA 0.342 4.892 4.550 -0.000 0.000 0.345 354 Y C 0.016 175.918 175.900 0.004 0.000 0.984 354 Y CA -0.855 57.206 58.100 -0.064 0.000 1.058 354 Y CB 1.546 39.878 38.460 -0.214 0.000 1.220 354 Y HN 0.418 nan 8.280 nan 0.000 0.455 355 K N 2.032 122.512 120.400 0.134 0.000 2.270 355 K HA 0.284 4.604 4.320 -0.000 0.000 0.276 355 K C -1.547 174.944 176.600 -0.183 0.000 1.023 355 K CA -0.248 56.022 56.287 -0.029 0.000 0.955 355 K CB 0.482 32.933 32.500 -0.082 0.000 0.975 355 K HN 0.643 nan 8.250 nan 0.000 0.471 356 Y N 2.602 122.550 120.300 -0.587 0.000 2.387 356 Y HA 0.414 4.964 4.550 -0.000 0.000 0.330 356 Y C -0.498 174.821 175.900 -0.969 0.000 1.133 356 Y CA -0.301 57.363 58.100 -0.727 0.000 1.152 356 Y CB 1.074 38.684 38.460 -1.417 0.000 1.215 356 Y HN 0.408 nan 8.280 nan 0.000 0.466 357 F N 0.630 120.499 119.950 -0.136 0.000 2.599 357 F HA 0.413 4.940 4.527 -0.000 0.000 0.311 357 F C -0.341 175.493 175.800 0.056 0.000 1.076 357 F CA -1.434 56.542 58.000 -0.041 0.000 0.937 357 F CB 1.859 40.801 39.000 -0.096 0.000 1.282 357 F HN 0.174 nan 8.300 nan 0.000 0.460 358 K N 2.415 122.958 120.400 0.238 0.000 2.249 358 K HA 0.530 4.850 4.320 -0.000 0.000 0.280 358 K C -1.101 175.446 176.600 -0.088 0.000 1.033 358 K CA -0.345 55.920 56.287 -0.037 0.000 0.946 358 K CB 0.613 33.085 32.500 -0.047 0.000 1.005 358 K HN 0.617 nan 8.250 nan 0.000 0.469 359 L N 3.186 124.288 121.223 -0.203 0.000 2.305 359 L HA 0.178 4.518 4.340 -0.000 0.000 0.281 359 L C 0.209 177.017 176.870 -0.103 0.000 1.085 359 L CA -0.577 54.190 54.840 -0.122 0.000 0.813 359 L CB 1.594 43.587 42.059 -0.111 0.000 1.157 359 L HN 0.682 nan 8.230 nan 0.000 0.436 360 S N 2.273 117.943 115.700 -0.050 0.000 2.549 360 S HA -0.053 4.417 4.470 -0.000 0.000 0.286 360 S C 0.448 175.044 174.600 -0.007 0.000 1.314 360 S CA -0.351 57.834 58.200 -0.024 0.000 1.062 360 S CB 0.067 63.263 63.200 -0.006 0.000 0.865 360 S HN 0.657 nan 8.310 nan 0.000 0.498 361 N N 2.311 121.004 118.700 -0.012 0.000 1.552 361 N HA -0.166 4.574 4.740 -0.000 0.000 0.336 361 N C 0.555 176.070 175.510 0.008 0.000 1.263 361 N CA 0.374 53.421 53.050 -0.005 0.000 0.849 361 N CB -0.277 38.217 38.487 0.012 0.000 1.118 361 N HN 0.620 nan 8.380 nan 0.000 0.503 362 L N 3.213 124.415 121.223 -0.034 0.000 2.465 362 L HA -0.096 4.244 4.340 -0.000 0.000 0.224 362 L C 1.624 178.519 176.870 0.041 0.000 1.145 362 L CA 0.557 55.365 54.840 -0.052 0.000 0.834 362 L CB -0.143 41.797 42.059 -0.198 0.000 0.944 362 L HN 0.610 nan 8.230 nan 0.000 0.451 363 L N -0.596 120.644 121.223 0.029 0.000 2.599 363 L HA 0.031 4.371 4.340 -0.000 0.000 0.230 363 L C 0.805 177.702 176.870 0.044 0.000 1.141 363 L CA -0.052 54.810 54.840 0.038 0.000 0.877 363 L CB -0.430 41.642 42.059 0.022 0.000 1.009 363 L HN 0.231 nan 8.230 nan 0.000 0.447 364 N N 0.918 119.651 118.700 0.055 0.000 2.437 364 N HA 0.000 4.740 4.740 -0.000 0.000 0.243 364 N C 0.300 175.850 175.510 0.066 0.000 1.041 364 N CA -0.030 53.052 53.050 0.053 0.000 0.940 364 N CB 0.998 39.518 38.487 0.054 0.000 1.133 364 N HN 0.049 nan 8.380 nan 0.000 0.506 365 D N 1.570 121.995 120.400 0.042 0.000 2.350 365 D HA -0.051 4.589 4.640 -0.000 0.000 0.216 365 D C 0.838 177.154 176.300 0.027 0.000 0.968 365 D CA 0.755 54.771 54.000 0.025 0.000 0.894 365 D CB 0.398 41.200 40.800 0.003 0.000 0.909 365 D HN 0.451 nan 8.370 nan 0.000 0.520 366 S N 0.013 115.737 115.700 0.039 0.000 2.461 366 S HA 0.052 4.522 4.470 -0.000 0.000 0.228 366 S C 2.020 176.662 174.600 0.070 0.000 1.005 366 S CA 0.285 58.509 58.200 0.040 0.000 0.942 366 S CB 0.439 63.659 63.200 0.033 0.000 0.776 366 S HN 0.301 nan 8.310 nan 0.000 0.514 367 I N -1.731 118.903 120.570 0.105 0.000 2.900 367 I HA 0.200 4.370 4.170 -0.000 0.000 0.251 367 I C 0.063 176.340 176.117 0.266 0.000 1.102 367 I CA 0.406 61.819 61.300 0.190 0.000 1.457 367 I CB 0.268 38.388 38.000 0.198 0.000 1.285 367 I HN 0.169 nan 8.210 nan 0.000 0.459 368 Y N 3.117 123.417 120.300 0.000 0.000 2.346 368 Y HA 0.378 4.928 4.550 -0.000 0.000 0.332 368 Y C -0.798 175.035 175.900 -0.112 0.000 0.985 368 Y CA -1.377 56.624 58.100 -0.165 0.000 1.112 368 Y CB 0.790 39.038 38.460 -0.353 0.000 1.170 368 Y HN 0.178 nan 8.280 nan 0.000 0.447 369 N N 3.730 122.175 118.700 -0.424 0.000 2.453 369 N HA 0.343 5.082 4.740 -0.000 0.000 0.290 369 N C 0.226 175.487 175.510 -0.415 0.000 1.250 369 N CA -0.758 52.119 53.050 -0.289 0.000 0.815 369 N CB 0.904 39.301 38.487 -0.150 0.000 1.381 369 N HN 0.602 nan 8.380 nan 0.000 0.510 370 I N -0.213 120.230 120.570 -0.211 0.000 2.163 370 I HA -0.281 3.889 4.170 -0.000 0.000 0.243 370 I C 1.909 177.944 176.117 -0.137 0.000 1.085 370 I CA 1.923 63.132 61.300 -0.152 0.000 1.347 370 I CB -0.271 37.690 38.000 -0.064 0.000 1.044 370 I HN 0.750 nan 8.210 nan 0.000 0.408 371 S N -0.715 114.912 115.700 -0.122 0.000 2.501 371 S HA 0.033 4.503 4.470 -0.000 0.000 0.220 371 S C 1.466 176.009 174.600 -0.095 0.000 0.997 371 S CA 0.355 58.500 58.200 -0.092 0.000 0.919 371 S CB -0.044 63.110 63.200 -0.076 0.000 0.778 371 S HN 0.512 nan 8.310 nan 0.000 0.523 372 E N 0.390 120.507 120.200 -0.139 0.000 2.541 372 E HA 0.391 4.741 4.350 -0.000 0.000 0.219 372 E C 1.277 177.780 176.600 -0.162 0.000 0.922 372 E CA 0.112 56.451 56.400 -0.102 0.000 1.095 372 E CB 0.840 30.500 29.700 -0.067 0.000 1.112 372 E HN 0.489 nan 8.360 nan 0.000 0.516 373 G N 1.511 110.056 108.800 -0.426 0.000 2.543 373 G HA2 -0.383 3.577 3.960 -0.000 0.000 0.286 373 G HA3 -0.383 3.577 3.960 -0.000 0.000 0.286 373 G C 0.413 175.038 174.900 -0.459 0.000 1.153 373 G CA 0.631 45.267 45.100 -0.772 0.000 0.968 373 G HN 0.225 nan 8.290 nan 0.000 0.544 374 Y N 1.830 122.154 120.300 0.040 0.000 2.509 374 Y HA 0.261 4.811 4.550 -0.000 0.000 0.270 374 Y C 2.055 177.995 175.900 0.065 0.000 1.103 374 Y CA 0.837 59.005 58.100 0.114 0.000 1.278 374 Y CB 0.028 38.584 38.460 0.160 0.000 1.087 374 Y HN 0.388 nan 8.280 nan 0.000 0.542 375 N N 1.231 120.053 118.700 0.204 0.000 3.303 375 N HA 0.193 4.933 4.740 -0.000 0.000 0.304 375 N C -0.848 174.704 175.510 0.070 0.000 1.302 375 N CA -0.119 53.020 53.050 0.149 0.000 1.213 375 N CB -0.176 38.423 38.487 0.186 0.000 1.481 375 N HN 0.142 nan 8.380 nan 0.000 0.546 376 I N 1.204 121.810 120.570 0.060 0.000 2.496 376 I HA -0.020 4.150 4.170 -0.000 0.000 0.285 376 I C 0.877 177.004 176.117 0.016 0.000 1.080 376 I CA -0.388 60.924 61.300 0.020 0.000 1.404 376 I CB 0.250 38.263 38.000 0.022 0.000 1.403 376 I HN 0.415 nan 8.210 nan 0.000 0.539 377 N N 4.168 122.868 118.700 -0.001 0.000 1.149 377 N HA -0.376 4.364 4.740 -0.000 0.000 0.118 377 N C 1.035 176.542 175.510 -0.005 0.000 0.756 377 N CA 1.834 54.880 53.050 -0.006 0.000 0.861 377 N CB -0.845 37.639 38.487 -0.005 0.000 1.099 377 N HN 0.808 nan 8.380 nan 0.000 0.597 378 N N 0.942 119.638 118.700 -0.006 0.000 2.242 378 N HA -0.125 4.615 4.740 -0.000 0.000 0.191 378 N C 1.514 177.020 175.510 -0.005 0.000 1.005 378 N CA 1.400 54.444 53.050 -0.010 0.000 0.877 378 N CB -0.338 38.144 38.487 -0.008 0.000 0.983 378 N HN 0.460 nan 8.380 nan 0.000 0.439 379 L N 0.276 121.506 121.223 0.012 0.000 2.633 379 L HA -0.109 4.231 4.340 -0.000 0.000 0.235 379 L C 2.026 178.915 176.870 0.032 0.000 1.163 379 L CA 0.601 55.459 54.840 0.031 0.000 0.859 379 L CB -0.402 41.693 42.059 0.060 0.000 0.973 379 L HN 0.414 nan 8.230 nan 0.000 0.451 380 K N -0.503 119.896 120.400 -0.001 0.000 2.288 380 K HA 0.003 4.323 4.320 -0.000 0.000 0.201 380 K C 0.682 177.190 176.600 -0.153 0.000 1.048 380 K CA 0.270 56.534 56.287 -0.038 0.000 0.956 380 K CB -0.262 32.213 32.500 -0.043 0.000 0.746 380 K HN 0.055 nan 8.250 nan 0.000 0.461 381 V N 4.216 124.063 119.914 -0.113 0.000 2.425 381 V HA -0.062 4.058 4.120 -0.000 0.000 0.276 381 V C -0.178 175.820 176.094 -0.159 0.000 1.017 381 V CA 0.212 62.426 62.300 -0.144 0.000 1.062 381 V CB -0.547 31.230 31.823 -0.077 0.000 0.997 381 V HN 0.588 nan 8.190 nan 0.000 0.476 382 N N 4.645 123.161 118.700 -0.308 0.000 2.725 382 N HA -0.252 4.488 4.740 -0.000 0.000 0.249 382 N C 0.065 175.523 175.510 -0.086 0.000 1.103 382 N CA 0.888 53.792 53.050 -0.242 0.000 0.707 382 N CB -1.308 37.170 38.487 -0.016 0.000 1.043 382 N HN 0.731 nan 8.380 nan 0.000 0.553 383 F N -1.372 118.593 119.950 0.026 0.000 3.019 383 F HA -0.298 4.229 4.527 -0.000 0.000 0.259 383 F C 1.657 177.544 175.800 0.145 0.000 0.976 383 F CA 1.038 59.058 58.000 0.034 0.000 0.876 383 F CB -2.008 36.931 39.000 -0.102 0.000 0.784 383 F HN 0.265 nan 8.300 nan 0.000 0.786 384 R N 0.516 121.139 120.500 0.205 0.000 2.152 384 R HA -0.101 4.239 4.340 -0.000 0.000 0.232 384 R C 2.441 178.823 176.300 0.138 0.000 1.117 384 R CA 1.170 57.368 56.100 0.164 0.000 0.981 384 R CB -0.553 29.789 30.300 0.071 0.000 0.870 384 R HN 0.620 nan 8.270 nan 0.000 0.451 385 G N 0.079 108.975 108.800 0.161 0.000 2.422 385 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.218 385 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.218 385 G C 1.145 176.106 174.900 0.102 0.000 1.146 385 G CA 0.361 45.550 45.100 0.148 0.000 0.769 385 G HN 0.374 nan 8.290 nan 0.000 0.547 386 Q N -0.156 119.755 119.800 0.186 0.000 2.432 386 Q HA 0.060 4.400 4.340 -0.000 0.000 0.205 386 Q C 0.671 176.730 176.000 0.098 0.000 0.945 386 Q CA -0.423 55.447 55.803 0.112 0.000 0.924 386 Q CB 0.126 28.992 28.738 0.214 0.000 1.016 386 Q HN 0.304 nan 8.270 nan 0.000 0.503 387 N N 0.752 119.527 118.700 0.124 0.000 2.427 387 N HA 0.009 4.749 4.740 -0.000 0.000 0.269 387 N C 0.371 175.715 175.510 -0.276 0.000 1.235 387 N CA 0.112 53.045 53.050 -0.195 0.000 0.934 387 N CB 1.160 39.563 38.487 -0.139 0.000 1.121 387 N HN 0.169 nan 8.380 nan 0.000 0.480 388 A N 4.341 126.929 122.820 -0.387 0.000 2.019 388 A HA -0.160 4.160 4.320 -0.000 0.000 0.219 388 A C 1.686 179.084 177.584 -0.310 0.000 1.164 388 A CA 1.437 53.248 52.037 -0.375 0.000 0.644 388 A CB -0.197 18.531 19.000 -0.454 0.000 0.805 388 A HN 0.845 nan 8.150 nan 0.000 0.449 389 N N -0.988 117.541 118.700 -0.284 0.000 2.415 389 N HA 0.209 4.949 4.740 -0.000 0.000 0.174 389 N C 1.348 176.763 175.510 -0.159 0.000 1.048 389 N CA 0.340 53.264 53.050 -0.210 0.000 0.895 389 N CB 0.080 38.448 38.487 -0.199 0.000 1.036 389 N HN 0.367 nan 8.380 nan 0.000 0.449 390 L N -0.411 120.719 121.223 -0.155 0.000 2.307 390 L HA 0.135 4.475 4.340 -0.000 0.000 0.211 390 L C 0.493 177.311 176.870 -0.086 0.000 1.099 390 L CA 0.600 55.379 54.840 -0.101 0.000 0.816 390 L CB 0.121 42.135 42.059 -0.075 0.000 0.952 390 L HN 0.127 nan 8.230 nan 0.000 0.455 391 N N -0.144 118.489 118.700 -0.112 0.000 2.642 391 N HA 0.135 4.875 4.740 -0.000 0.000 0.308 391 N C -1.824 173.599 175.510 -0.146 0.000 1.914 391 N CA -1.473 51.517 53.050 -0.099 0.000 0.893 391 N CB 0.595 39.038 38.487 -0.073 0.000 1.322 391 N HN -0.109 nan 8.380 nan 0.000 0.490 392 P HA -0.150 nan 4.420 nan 0.000 0.234 392 P C 0.253 177.466 177.300 -0.145 0.000 1.162 392 P CA 0.721 63.719 63.100 -0.170 0.000 0.759 392 P CB 0.198 31.813 31.700 -0.142 0.000 0.813 393 R N 0.065 120.498 120.500 -0.112 0.000 2.297 393 R HA 0.127 4.467 4.340 -0.000 0.000 0.197 393 R C 2.299 178.548 176.300 -0.085 0.000 0.943 393 R CA 0.421 56.473 56.100 -0.079 0.000 1.038 393 R CB -1.694 28.582 30.300 -0.041 0.000 0.957 393 R HN 0.280 nan 8.270 nan 0.000 0.484 394 I N -2.042 118.436 120.570 -0.153 0.000 3.111 394 I HA 0.178 4.348 4.170 -0.000 0.000 0.272 394 I C -0.090 175.920 176.117 -0.180 0.000 1.268 394 I CA 0.316 61.500 61.300 -0.193 0.000 1.467 394 I CB -0.026 37.654 38.000 -0.534 0.000 1.087 394 I HN -0.080 nan 8.210 nan 0.000 0.467 395 I N 1.910 122.373 120.570 -0.180 0.000 2.493 395 I HA 0.375 4.545 4.170 -0.000 0.000 0.298 395 I C -0.215 175.854 176.117 -0.081 0.000 0.998 395 I CA -0.193 61.018 61.300 -0.148 0.000 1.137 395 I CB 1.832 39.678 38.000 -0.256 0.000 1.310 395 I HN 0.042 nan 8.210 nan 0.000 0.445 396 T N 5.556 120.090 114.554 -0.034 0.000 2.841 396 T HA 0.490 4.840 4.350 -0.000 0.000 0.283 396 T C -2.572 172.146 174.700 0.030 0.000 1.000 396 T CA -1.583 60.510 62.100 -0.011 0.000 0.977 396 T CB 1.783 70.640 68.868 -0.018 0.000 0.979 396 T HN 0.248 nan 8.240 nan 0.000 0.446 397 P HA 0.250 nan 4.420 nan 0.000 0.268 397 P C -0.628 176.698 177.300 0.043 0.000 1.205 397 P CA -0.310 62.819 63.100 0.048 0.000 0.771 397 P CB 0.351 32.068 31.700 0.028 0.000 0.858 398 I N 2.300 122.891 120.570 0.034 0.000 2.282 398 I HA 0.075 4.245 4.170 -0.000 0.000 0.290 398 I C 0.309 176.431 176.117 0.008 0.000 1.090 398 I CA -0.351 60.938 61.300 -0.017 0.000 1.231 398 I CB 0.076 37.994 38.000 -0.136 0.000 1.434 398 I HN 0.246 nan 8.210 nan 0.000 0.487 399 T N 5.167 119.745 114.554 0.040 0.000 2.765 399 T HA 0.096 4.446 4.350 -0.000 0.000 0.275 399 T C 1.281 176.015 174.700 0.056 0.000 1.007 399 T CA 1.146 63.275 62.100 0.048 0.000 1.175 399 T CB 0.471 69.374 68.868 0.060 0.000 0.993 399 T HN 1.079 nan 8.240 nan 0.000 0.510 400 G N 3.353 112.177 108.800 0.040 0.000 2.279 400 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.223 400 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.223 400 G C 0.314 175.233 174.900 0.032 0.000 1.015 400 G CA -0.019 45.106 45.100 0.041 0.000 0.621 400 G HN 0.842 nan 8.290 nan 0.000 0.506 401 R N 1.258 121.773 120.500 0.026 0.000 2.484 401 R HA 0.425 4.765 4.340 -0.000 0.000 0.293 401 R C 1.688 177.985 176.300 -0.004 0.000 1.023 401 R CA 1.853 57.961 56.100 0.013 0.000 1.037 401 R CB -0.175 30.121 30.300 -0.006 0.000 0.951 401 R HN 1.640 nan 8.270 nan 0.000 0.418 402 G N 3.362 112.157 108.800 -0.008 0.000 2.199 402 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.254 402 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.254 402 G C 0.769 175.650 174.900 -0.032 0.000 0.982 402 G CA 0.272 45.353 45.100 -0.032 0.000 0.632 402 G HN 0.588 nan 8.290 nan 0.000 0.529 403 L N 0.082 121.299 121.223 -0.011 0.000 1.997 403 L HA -0.223 4.117 4.340 -0.000 0.000 0.216 403 L C 3.015 179.889 176.870 0.007 0.000 1.074 403 L CA 2.302 57.141 54.840 -0.001 0.000 0.763 403 L CB -0.780 41.287 42.059 0.013 0.000 0.890 403 L HN 0.305 nan 8.230 nan 0.000 0.434 404 V N -0.141 119.779 119.914 0.011 0.000 2.233 404 V HA -0.379 3.741 4.120 -0.000 0.000 0.247 404 V C 2.536 178.647 176.094 0.029 0.000 1.050 404 V CA 2.293 64.605 62.300 0.020 0.000 1.010 404 V CB -0.601 31.233 31.823 0.018 0.000 0.637 404 V HN 0.470 nan 8.190 nan 0.000 0.444 405 K N 0.007 120.417 120.400 0.016 0.000 2.000 405 K HA -0.324 3.996 4.320 -0.000 0.000 0.218 405 K C 2.255 178.895 176.600 0.066 0.000 1.053 405 K CA 2.284 58.588 56.287 0.028 0.000 0.946 405 K CB -0.212 32.278 32.500 -0.017 0.000 0.723 405 K HN 0.241 nan 8.250 nan 0.000 0.446 406 K N 0.887 121.278 120.400 -0.015 0.000 2.001 406 K HA -0.121 4.199 4.320 -0.000 0.000 0.214 406 K C 1.972 178.679 176.600 0.179 0.000 1.050 406 K CA 1.902 58.204 56.287 0.025 0.000 0.934 406 K CB -0.452 31.999 32.500 -0.081 0.000 0.718 406 K HN 0.242 nan 8.250 nan 0.000 0.443 407 I N 1.059 121.686 120.570 0.095 0.000 2.285 407 I HA -0.268 3.902 4.170 -0.000 0.000 0.253 407 I C 0.444 176.621 176.117 0.099 0.000 1.104 407 I CA 0.711 62.063 61.300 0.086 0.000 1.372 407 I CB -0.342 37.690 38.000 0.053 0.000 1.057 407 I HN 0.138 nan 8.210 nan 0.000 0.431 408 I N 3.364 124.005 120.570 0.117 0.000 2.566 408 I HA -0.018 4.152 4.170 -0.000 0.000 0.286 408 I C 0.012 176.191 176.117 0.104 0.000 1.060 408 I CA 0.321 61.680 61.300 0.098 0.000 2.222 408 I CB -1.851 36.206 38.000 0.094 0.000 1.534 408 I HN 0.353 nan 8.210 nan 0.000 0.987 409 R N 1.171 121.723 120.500 0.085 0.000 2.855 409 R HA -0.190 4.150 4.340 -0.000 0.000 0.288 409 R C -1.006 175.287 176.300 -0.012 0.000 0.942 409 R CA 0.417 56.535 56.100 0.029 0.000 0.705 409 R CB -2.243 28.037 30.300 -0.032 0.000 1.791 409 R HN 0.358 nan 8.270 nan 0.000 0.478 410 F N -0.959 118.995 119.950 0.006 0.000 3.456 410 F HA 0.728 5.255 4.527 -0.000 0.000 0.329 410 F C 0.153 175.957 175.800 0.007 0.000 1.251 410 F CA 0.146 58.150 58.000 0.007 0.000 0.964 410 F CB 1.258 40.263 39.000 0.008 0.000 1.587 410 F HN 0.466 nan 8.300 nan 0.000 0.522 411 C N 0.000 119.529 119.300 0.382 0.000 2.653 411 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 411 C CA 0.000 59.127 59.018 0.182 0.000 1.963 411 C CB 0.000 27.813 27.740 0.122 0.000 2.134 411 C HN 0.000 nan 8.230 nan 0.000 0.568