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 2iku_1_B DATA FIRST_RESID -1 DATA SEQUENCE GNTTSSVILT NYMDTQYYGE IGIGTPPQTF KVVFDTGSSN VWVPSSKcSR DATA SEQUENCE LYTAcVYHKL FDASDSSSYK HNGTELTLRY STGTVSGFLS QDIITVGGIT DATA SEQUENCE VTQMFGEVTE MPALPFMLAE FDGVVGMGFI EQAIGRVTPI FDNIISQGVL DATA SEQUENCE KEDVFSFYYN RDSENSQSLG GQIVLGGSDP QHYEGNFHYI NLIKTGVWQI DATA SEQUENCE QMKGVSVGSS TLLcEDGcLA LVDTGASYIS GSTSSIEKLM EALGAKKRLF DATA SEQUENCE DYVVKcNEGP TLPDISFHLG GKEYTLTSAD YVFQESYSSK KLcTLAIHAM DATA SEQUENCE DIPPPTGPTW ALGATFIRKF YTEFDRRNNR IGFALAR 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 -1 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 -1 G C 0.000 174.911 174.900 0.018 0.000 0.946 -1 G CA 0.000 45.106 45.100 0.011 0.000 0.502 0 N N -0.082 118.629 118.700 0.019 0.000 2.240 0 N HA 0.255 4.994 4.740 -0.001 0.000 0.240 0 N C 0.169 175.696 175.510 0.027 0.000 1.277 0 N CA 0.526 53.590 53.050 0.024 0.000 0.873 0 N CB 0.872 39.371 38.487 0.020 0.000 1.222 0 N HN 0.825 nan 8.380 nan 0.000 0.507 1 T N -1.918 112.653 114.554 0.028 0.000 2.925 1 T HA 0.710 5.060 4.350 -0.001 0.000 0.285 1 T C 0.398 175.125 174.700 0.045 0.000 1.021 1 T CA -0.532 61.587 62.100 0.032 0.000 1.042 1 T CB 1.897 70.780 68.868 0.025 0.000 1.037 1 T HN 0.111 nan 8.240 nan 0.000 0.481 2 T N -1.815 112.767 114.554 0.047 0.000 2.926 2 T HA 0.758 5.108 4.350 -0.001 0.000 0.289 2 T C -0.489 174.237 174.700 0.044 0.000 1.054 2 T CA -0.912 61.223 62.100 0.059 0.000 1.015 2 T CB 1.705 70.614 68.868 0.069 0.000 1.167 2 T HN 0.966 nan 8.240 nan 0.000 0.526 3 S N 0.570 116.294 115.700 0.040 0.000 2.614 3 S HA 0.637 5.106 4.470 -0.001 0.000 0.275 3 S C -0.908 173.684 174.600 -0.014 0.000 1.161 3 S CA -0.569 57.641 58.200 0.016 0.000 0.969 3 S CB 0.954 64.163 63.200 0.015 0.000 1.059 3 S HN 1.352 nan 8.310 nan 0.000 0.482 4 S N 2.879 118.567 115.700 -0.021 0.000 2.532 4 S HA 0.857 5.327 4.470 -0.001 0.000 0.301 4 S C -0.906 173.649 174.600 -0.075 0.000 1.083 4 S CA -0.687 57.481 58.200 -0.053 0.000 1.025 4 S CB 1.510 64.709 63.200 -0.002 0.000 1.056 4 S HN 0.734 nan 8.310 nan 0.000 0.494 5 V N 3.263 123.086 119.914 -0.151 0.000 2.444 5 V HA 0.423 4.543 4.120 -0.001 0.000 0.294 5 V C -0.208 175.843 176.094 -0.072 0.000 1.022 5 V CA -0.756 61.477 62.300 -0.111 0.000 0.850 5 V CB 1.310 33.022 31.823 -0.184 0.000 0.992 5 V HN 0.927 nan 8.190 nan 0.000 0.426 6 I N 5.454 126.026 120.570 0.004 0.000 2.529 6 I HA 0.297 4.466 4.170 -0.001 0.000 0.284 6 I C -0.323 175.825 176.117 0.051 0.000 1.082 6 I CA 0.062 61.382 61.300 0.032 0.000 1.406 6 I CB 0.768 38.796 38.000 0.046 0.000 1.405 6 I HN 0.362 nan 8.210 nan 0.000 0.548 7 L N 5.269 126.524 121.223 0.053 0.000 2.346 7 L HA 0.464 4.804 4.340 -0.001 0.000 0.274 7 L C -0.113 176.722 176.870 -0.058 0.000 1.007 7 L CA -0.684 54.181 54.840 0.041 0.000 0.818 7 L CB 1.881 44.022 42.059 0.138 0.000 1.284 7 L HN 0.493 nan 8.230 nan 0.000 0.424 8 T N 1.447 115.842 114.554 -0.265 0.000 2.845 8 T HA 0.173 4.522 4.350 -0.001 0.000 0.288 8 T C -0.073 174.289 174.700 -0.563 0.000 0.980 8 T CA -0.311 61.555 62.100 -0.391 0.000 1.071 8 T CB 0.755 69.334 68.868 -0.483 0.000 0.941 8 T HN 0.385 nan 8.240 nan 0.000 0.487 9 N N 2.235 120.695 118.700 -0.399 0.000 2.437 9 N HA 0.141 4.881 4.740 -0.001 0.000 0.259 9 N C -1.650 173.660 175.510 -0.332 0.000 0.983 9 N CA -0.563 52.128 53.050 -0.598 0.000 0.937 9 N CB 0.411 38.639 38.487 -0.433 0.000 1.122 9 N HN 0.607 nan 8.380 nan 0.000 0.499 10 Y N 5.577 125.613 120.300 -0.440 0.000 2.434 10 Y HA 0.279 4.828 4.550 -0.001 0.000 0.341 10 Y C 0.806 176.577 175.900 -0.215 0.000 0.965 10 Y CA -0.313 57.674 58.100 -0.188 0.000 1.205 10 Y CB 0.301 38.781 38.460 0.033 0.000 1.121 10 Y HN 0.645 nan 8.280 nan 0.000 0.507 11 M N 4.986 124.260 119.600 -0.542 0.000 2.612 11 M HA -0.399 4.081 4.480 -0.001 0.000 0.194 11 M C -0.045 176.071 176.300 -0.306 0.000 0.530 11 M CA 1.406 56.407 55.300 -0.499 0.000 0.548 11 M CB -1.137 31.032 32.600 -0.718 0.000 2.013 11 M HN 0.793 nan 8.290 nan 0.000 0.711 12 D N -1.782 118.474 120.400 -0.240 0.000 3.070 12 D HA -0.197 4.442 4.640 -0.001 0.000 0.220 12 D C 1.038 177.359 176.300 0.034 0.000 1.176 12 D CA 1.965 55.940 54.000 -0.042 0.000 0.924 12 D CB -1.201 39.721 40.800 0.203 0.000 1.124 12 D HN 0.868 nan 8.370 nan 0.000 0.411 13 T N -3.935 110.557 114.554 -0.104 0.000 3.003 13 T HA 0.223 4.572 4.350 -0.001 0.000 0.261 13 T C 0.527 175.216 174.700 -0.018 0.000 1.003 13 T CA -0.128 61.935 62.100 -0.061 0.000 0.917 13 T CB 1.003 69.833 68.868 -0.064 0.000 1.084 13 T HN 0.110 nan 8.240 nan 0.000 0.522 14 Q N 0.245 120.016 119.800 -0.047 0.000 2.268 14 Q HA 0.483 4.822 4.340 -0.001 0.000 0.266 14 Q C -2.114 173.779 176.000 -0.177 0.000 1.006 14 Q CA -0.702 55.164 55.803 0.104 0.000 0.824 14 Q CB 2.356 31.328 28.738 0.389 0.000 1.306 14 Q HN 0.402 nan 8.270 nan 0.000 0.424 15 Y N 1.998 122.239 120.300 -0.098 0.000 2.350 15 Y HA 0.556 5.105 4.550 -0.001 0.000 0.338 15 Y C -0.793 175.086 175.900 -0.035 0.000 0.961 15 Y CA -0.750 57.177 58.100 -0.288 0.000 1.100 15 Y CB 1.389 39.385 38.460 -0.772 0.000 1.179 15 Y HN 0.529 nan 8.280 nan 0.000 0.454 16 Y N -0.093 120.272 120.300 0.110 0.000 2.624 16 Y HA 0.941 5.491 4.550 -0.001 0.000 0.334 16 Y C -0.495 175.496 175.900 0.152 0.000 1.155 16 Y CA -1.664 56.486 58.100 0.083 0.000 1.046 16 Y CB 1.261 39.724 38.460 0.006 0.000 1.316 16 Y HN 0.697 nan 8.280 nan 0.000 0.457 17 G N 0.141 109.154 108.800 0.355 0.000 2.921 17 G HA2 0.539 4.499 3.960 -0.001 0.000 0.291 17 G HA3 0.539 4.499 3.960 -0.001 0.000 0.291 17 G C -1.685 173.370 174.900 0.258 0.000 1.370 17 G CA -1.145 44.147 45.100 0.320 0.000 0.847 17 G HN 0.503 nan 8.290 nan 0.000 0.532 18 E N 0.224 120.555 120.200 0.217 0.000 2.227 18 E HA 0.433 4.783 4.350 -0.001 0.000 0.282 18 E C -0.164 176.529 176.600 0.155 0.000 1.015 18 E CA -0.198 56.291 56.400 0.147 0.000 0.823 18 E CB 1.921 31.683 29.700 0.103 0.000 1.081 18 E HN 0.572 nan 8.360 nan 0.000 0.396 19 I N -1.887 118.746 120.570 0.104 0.000 2.892 19 I HA 0.787 4.957 4.170 -0.001 0.000 0.306 19 I C 0.163 176.332 176.117 0.087 0.000 1.078 19 I CA -1.188 60.163 61.300 0.085 0.000 1.032 19 I CB 2.364 40.372 38.000 0.014 0.000 1.229 19 I HN 0.354 nan 8.210 nan 0.000 0.435 20 G N 4.068 112.907 108.800 0.064 0.000 2.420 20 G HA2 0.769 4.728 3.960 -0.001 0.000 0.331 20 G HA3 0.769 4.728 3.960 -0.001 0.000 0.331 20 G C -1.036 173.903 174.900 0.065 0.000 1.168 20 G CA -0.777 44.366 45.100 0.072 0.000 0.936 20 G HN 0.616 nan 8.290 nan 0.000 0.479 21 I N 1.290 121.938 120.570 0.131 0.000 2.512 21 I HA 0.636 4.806 4.170 -0.001 0.000 0.287 21 I C 0.399 176.669 176.117 0.255 0.000 1.069 21 I CA -0.354 60.985 61.300 0.066 0.000 1.056 21 I CB 1.795 39.678 38.000 -0.195 0.000 1.229 21 I HN 1.055 nan 8.210 nan 0.000 0.429 22 G N 3.645 112.584 108.800 0.231 0.000 2.612 22 G HA2 -0.095 3.865 3.960 -0.001 0.000 0.686 22 G HA3 -0.095 3.865 3.960 -0.001 0.000 0.686 22 G C -0.747 174.265 174.900 0.188 0.000 1.274 22 G CA -0.982 44.299 45.100 0.303 0.000 0.849 22 G HN 0.499 nan 8.290 nan 0.000 0.595 23 T N 3.976 118.632 114.554 0.170 0.000 2.893 23 T HA 0.654 5.004 4.350 -0.001 0.000 0.324 23 T C -1.975 172.783 174.700 0.096 0.000 1.082 23 T CA -0.538 61.631 62.100 0.114 0.000 0.983 23 T CB 1.906 70.834 68.868 0.101 0.000 1.005 23 T HN 0.636 nan 8.240 nan 0.000 0.475 24 P HA 0.442 nan 4.420 nan 0.000 0.278 24 P C -2.953 174.394 177.300 0.078 0.000 1.258 24 P CA -2.260 60.878 63.100 0.063 0.000 0.811 24 P CB -0.055 31.668 31.700 0.037 0.000 1.063 25 P HA 0.142 nan 4.420 nan 0.000 0.268 25 P C -0.535 176.788 177.300 0.039 0.000 1.204 25 P CA 0.452 63.595 63.100 0.071 0.000 0.768 25 P CB 0.219 31.945 31.700 0.042 0.000 0.842 26 Q N 0.998 120.839 119.800 0.069 0.000 2.307 26 Q HA 0.417 4.757 4.340 -0.001 0.000 0.262 26 Q C -0.123 175.685 176.000 -0.319 0.000 0.961 26 Q CA -0.586 55.157 55.803 -0.100 0.000 0.882 26 Q CB 1.311 30.069 28.738 0.034 0.000 1.264 26 Q HN 0.437 nan 8.270 nan 0.000 0.446 27 T N -0.212 114.058 114.554 -0.473 0.000 2.749 27 T HA 0.667 5.017 4.350 -0.001 0.000 0.287 27 T C -0.561 173.805 174.700 -0.556 0.000 0.970 27 T CA -0.484 61.411 62.100 -0.341 0.000 0.980 27 T CB 0.211 68.988 68.868 -0.151 0.000 0.924 27 T HN 0.259 nan 8.240 nan 0.000 0.456 28 F N 0.955 120.882 119.950 -0.037 0.000 2.546 28 F HA 0.533 5.059 4.527 -0.001 0.000 0.320 28 F C 0.618 176.381 175.800 -0.061 0.000 1.076 28 F CA -1.409 56.555 58.000 -0.060 0.000 0.928 28 F CB 2.042 40.967 39.000 -0.125 0.000 1.189 28 F HN 0.367 nan 8.300 nan 0.000 0.465 29 K N 2.407 122.889 120.400 0.138 0.000 2.297 29 K HA 0.549 4.868 4.320 -0.001 0.000 0.286 29 K C -0.783 175.812 176.600 -0.008 0.000 1.053 29 K CA -0.510 55.838 56.287 0.101 0.000 0.940 29 K CB 1.123 33.657 32.500 0.057 0.000 1.019 29 K HN 0.504 nan 8.250 nan 0.000 0.475 30 V N -0.368 119.481 119.914 -0.108 0.000 2.962 30 V HA 0.509 4.629 4.120 -0.001 0.000 0.313 30 V C -0.375 175.423 176.094 -0.492 0.000 1.099 30 V CA -1.138 60.922 62.300 -0.401 0.000 0.971 30 V CB 1.866 33.301 31.823 -0.646 0.000 1.028 30 V HN 0.359 nan 8.190 nan 0.000 0.430 31 V N 3.297 122.810 119.914 -0.668 0.000 2.465 31 V HA 0.438 4.557 4.120 -0.001 0.000 0.279 31 V C -0.398 175.407 176.094 -0.482 0.000 1.045 31 V CA -0.003 61.981 62.300 -0.527 0.000 0.938 31 V CB 1.046 32.401 31.823 -0.781 0.000 0.986 31 V HN 0.740 nan 8.190 nan 0.000 0.467 32 F N 3.252 123.204 119.950 0.003 0.000 2.350 32 F HA 0.377 4.904 4.527 -0.000 0.000 0.365 32 F C 0.296 176.165 175.800 0.115 0.000 1.122 32 F CA -0.393 57.648 58.000 0.070 0.000 1.139 32 F CB 0.899 39.967 39.000 0.114 0.000 1.220 32 F HN 0.426 nan 8.300 nan 0.000 0.499 33 D N 2.209 122.657 120.400 0.079 0.000 2.461 33 D HA 0.119 4.759 4.640 -0.001 0.000 0.240 33 D C 0.950 177.216 176.300 -0.057 0.000 1.094 33 D CA -0.423 53.563 54.000 -0.024 0.000 0.868 33 D CB 1.122 41.899 40.800 -0.039 0.000 1.062 33 D HN 0.531 nan 8.370 nan 0.000 0.530 34 T N -0.117 114.305 114.554 -0.220 0.000 3.113 34 T HA 0.082 4.432 4.350 -0.001 0.000 0.263 34 T C 1.584 176.335 174.700 0.085 0.000 1.143 34 T CA 0.384 62.340 62.100 -0.240 0.000 1.090 34 T CB 0.122 68.441 68.868 -0.915 0.000 0.922 34 T HN 0.315 nan 8.240 nan 0.000 0.521 35 G N 0.954 109.798 108.800 0.073 0.000 3.233 35 G HA2 0.433 4.392 3.960 -0.001 0.000 0.227 35 G HA3 0.433 4.392 3.960 -0.001 0.000 0.227 35 G C 0.260 175.276 174.900 0.193 0.000 1.175 35 G CA 0.066 45.260 45.100 0.157 0.000 0.781 35 G HN 0.754 nan 8.290 nan 0.000 0.542 36 S N -2.153 113.662 115.700 0.192 0.000 2.656 36 S HA 0.622 5.092 4.470 -0.001 0.000 0.273 36 S C -0.046 174.652 174.600 0.163 0.000 1.168 36 S CA -0.399 57.923 58.200 0.204 0.000 0.817 36 S CB 1.810 65.208 63.200 0.330 0.000 1.146 36 S HN -0.081 nan 8.310 nan 0.000 0.475 37 S N 0.222 116.007 115.700 0.141 0.000 2.780 37 S HA 0.376 4.846 4.470 -0.001 0.000 0.248 37 S C -0.439 174.221 174.600 0.101 0.000 1.036 37 S CA -0.422 57.847 58.200 0.115 0.000 1.061 37 S CB -0.360 62.910 63.200 0.116 0.000 1.037 37 S HN 0.691 nan 8.310 nan 0.000 0.584 38 N N 0.735 119.512 118.700 0.127 0.000 2.384 38 N HA 0.576 5.316 4.740 -0.001 0.000 0.301 38 N C -1.046 174.549 175.510 0.141 0.000 1.133 38 N CA -0.541 52.591 53.050 0.136 0.000 0.853 38 N CB 1.461 40.042 38.487 0.156 0.000 1.241 38 N HN -0.119 nan 8.380 nan 0.000 0.502 39 V N 1.984 121.967 119.914 0.115 0.000 2.472 39 V HA 0.603 4.723 4.120 -0.001 0.000 0.290 39 V C -0.610 175.578 176.094 0.157 0.000 1.037 39 V CA -0.597 61.719 62.300 0.027 0.000 0.908 39 V CB 0.439 32.251 31.823 -0.019 0.000 0.985 39 V HN 0.691 nan 8.190 nan 0.000 0.454 40 W N 4.673 125.923 121.300 -0.084 0.000 3.296 40 W HA 0.813 5.473 4.660 -0.000 0.000 0.314 40 W C -1.741 174.630 176.519 -0.247 0.000 1.238 40 W CA -1.135 56.149 57.345 -0.101 0.000 1.193 40 W CB 1.177 30.593 29.460 -0.075 0.000 1.383 40 W HN 0.565 nan 8.180 nan 0.000 0.545 41 V N -1.224 118.665 119.914 -0.041 0.000 3.102 41 V HA 0.742 4.861 4.120 -0.001 0.000 0.312 41 V C -2.805 173.364 176.094 0.124 0.000 1.135 41 V CA -3.089 59.024 62.300 -0.313 0.000 1.022 41 V CB 1.719 32.948 31.823 -0.990 0.000 1.056 41 V HN 0.335 nan 8.190 nan 0.000 0.436 42 P HA 0.319 nan 4.420 nan 0.000 0.275 42 P C -0.431 176.942 177.300 0.121 0.000 1.228 42 P CA 0.242 63.420 63.100 0.130 0.000 0.786 42 P CB 0.955 32.742 31.700 0.144 0.000 0.927 43 S N 0.430 116.187 115.700 0.095 0.000 2.654 43 S HA 0.260 4.729 4.470 -0.001 0.000 0.283 43 S C 1.491 176.176 174.600 0.143 0.000 1.180 43 S CA -0.157 58.127 58.200 0.140 0.000 1.021 43 S CB 0.348 63.592 63.200 0.073 0.000 1.018 43 S HN 0.458 nan 8.310 nan 0.000 0.532 44 S N 3.022 118.799 115.700 0.128 0.000 2.399 44 S HA -0.061 4.408 4.470 -0.001 0.000 0.231 44 S C 1.267 175.924 174.600 0.096 0.000 1.022 44 S CA 0.913 59.162 58.200 0.082 0.000 0.983 44 S CB -0.438 62.769 63.200 0.012 0.000 0.803 44 S HN 0.679 nan 8.310 nan 0.000 0.480 45 K N 0.737 121.220 120.400 0.139 0.000 2.555 45 K HA 0.194 4.514 4.320 -0.001 0.000 0.193 45 K C 0.561 177.255 176.600 0.158 0.000 1.032 45 K CA -0.028 56.357 56.287 0.164 0.000 1.004 45 K CB -0.778 31.886 32.500 0.273 0.000 0.804 45 K HN 0.532 nan 8.250 nan 0.000 0.496 46 c N 2.334 121.017 118.600 0.137 0.000 2.619 46 c HA 0.225 4.794 4.570 -0.001 0.000 0.389 46 c C 0.867 175.049 174.090 0.152 0.000 1.314 46 c CA -0.873 55.536 56.329 0.133 0.000 1.678 46 c CB -1.478 41.090 42.510 0.096 0.000 2.398 46 c HN 0.527 nan 8.230 nan 0.000 0.582 47 S N 5.849 121.656 115.700 0.178 0.000 2.558 47 S HA 0.080 4.550 4.470 -0.001 0.000 0.291 47 S C 1.384 176.072 174.600 0.146 0.000 1.306 47 S CA 0.070 58.355 58.200 0.142 0.000 1.056 47 S CB 0.531 63.803 63.200 0.120 0.000 0.836 47 S HN 0.857 nan 8.310 nan 0.000 0.504 48 R N 3.196 123.749 120.500 0.087 0.000 2.316 48 R HA 0.074 4.414 4.340 -0.001 0.000 0.202 48 R C 1.799 178.129 176.300 0.050 0.000 1.029 48 R CA 0.451 56.599 56.100 0.082 0.000 1.018 48 R CB -1.074 29.260 30.300 0.058 0.000 0.888 48 R HN 0.712 nan 8.270 nan 0.000 0.471 49 L N -0.120 121.093 121.223 -0.016 0.000 1.944 49 L HA -0.200 4.140 4.340 -0.001 0.000 0.218 49 L C 0.496 177.301 176.870 -0.108 0.000 1.075 49 L CA 1.302 56.066 54.840 -0.127 0.000 0.767 49 L CB -0.843 41.032 42.059 -0.306 0.000 0.890 49 L HN 0.060 nan 8.230 nan 0.000 0.434 50 Y N 1.638 121.957 120.300 0.032 0.000 2.853 50 Y HA -0.120 4.430 4.550 -0.001 0.000 0.365 50 Y C 1.967 177.897 175.900 0.051 0.000 1.310 50 Y CA 0.412 58.533 58.100 0.035 0.000 1.703 50 Y CB -0.691 37.787 38.460 0.030 0.000 1.238 50 Y HN 0.195 nan 8.280 nan 0.000 0.510 51 T N -1.286 113.355 114.554 0.145 0.000 2.929 51 T HA -0.215 4.134 4.350 -0.001 0.000 0.271 51 T C 2.032 176.807 174.700 0.125 0.000 1.085 51 T CA 0.864 63.023 62.100 0.098 0.000 1.125 51 T CB -0.131 68.734 68.868 -0.006 0.000 0.874 51 T HN 0.674 nan 8.240 nan 0.000 0.494 52 A N 0.231 123.150 122.820 0.164 0.000 2.067 52 A HA 0.024 4.343 4.320 -0.001 0.000 0.219 52 A C 2.541 180.301 177.584 0.294 0.000 1.158 52 A CA 0.974 53.143 52.037 0.219 0.000 0.661 52 A CB -1.238 17.908 19.000 0.243 0.000 0.801 52 A HN 0.669 nan 8.150 nan 0.000 0.452 53 c N -1.610 117.133 118.600 0.239 0.000 2.485 53 c HA 0.044 4.613 4.570 -0.001 0.000 0.277 53 c C 2.608 176.815 174.090 0.196 0.000 1.376 53 c CA 0.750 57.207 56.329 0.213 0.000 1.759 53 c CB -0.842 41.776 42.510 0.181 0.000 1.970 53 c HN 0.471 nan 8.230 nan 0.000 0.509 54 V N -0.940 119.102 119.914 0.214 0.000 2.626 54 V HA -0.161 3.959 4.120 -0.001 0.000 0.252 54 V C 1.414 177.574 176.094 0.110 0.000 1.067 54 V CA 1.693 64.100 62.300 0.178 0.000 1.081 54 V CB -0.673 31.292 31.823 0.236 0.000 0.686 54 V HN 0.559 nan 8.190 nan 0.000 0.468 55 Y N -1.047 119.218 120.300 -0.058 0.000 2.571 55 Y HA 0.375 4.924 4.550 -0.001 0.000 0.275 55 Y C 0.595 176.252 175.900 -0.404 0.000 1.179 55 Y CA -0.688 57.289 58.100 -0.205 0.000 1.242 55 Y CB -0.164 38.147 38.460 -0.250 0.000 1.126 55 Y HN 0.388 nan 8.280 nan 0.000 0.524 56 H N -1.614 117.515 119.070 0.098 0.000 2.851 56 H HA 0.349 4.905 4.556 -0.001 0.000 0.372 56 H C -0.553 174.822 175.328 0.078 0.000 1.158 56 H CA -1.479 54.605 56.048 0.062 0.000 1.159 56 H CB 1.361 31.161 29.762 0.063 0.000 1.757 56 H HN -0.227 nan 8.280 nan 0.000 0.546 57 K N 1.754 122.297 120.400 0.238 0.000 2.489 57 K HA 0.165 4.485 4.320 -0.001 0.000 0.278 57 K C -1.206 175.607 176.600 0.355 0.000 1.000 57 K CA 0.193 56.602 56.287 0.202 0.000 1.012 57 K CB 0.197 32.768 32.500 0.118 0.000 0.903 57 K HN 0.393 nan 8.250 nan 0.000 0.485 58 L N 5.091 126.499 121.223 0.309 0.000 2.346 58 L HA 0.439 4.778 4.340 -0.001 0.000 0.276 58 L C -0.332 176.808 176.870 0.451 0.000 1.006 58 L CA -1.112 53.927 54.840 0.333 0.000 0.817 58 L CB 1.225 43.393 42.059 0.182 0.000 1.272 58 L HN 0.578 nan 8.230 nan 0.000 0.421 59 F N 2.646 122.794 119.950 0.330 0.000 2.443 59 F HA 0.215 4.742 4.527 -0.001 0.000 0.353 59 F C 0.193 176.087 175.800 0.157 0.000 1.101 59 F CA 0.037 58.234 58.000 0.329 0.000 1.226 59 F CB 0.748 39.846 39.000 0.164 0.000 1.140 59 F HN 0.421 nan 8.300 nan 0.000 0.557 60 D N 5.253 125.199 120.400 -0.757 0.000 2.446 60 D HA 0.299 4.939 4.640 -0.001 0.000 0.251 60 D C 0.669 176.372 176.300 -0.995 0.000 1.137 60 D CA 0.044 53.661 54.000 -0.639 0.000 0.890 60 D CB 1.672 42.298 40.800 -0.290 0.000 1.071 60 D HN 0.756 nan 8.370 nan 0.000 0.528 61 A N 2.655 124.884 122.820 -0.986 0.000 1.948 61 A HA -0.222 4.097 4.320 -0.001 0.000 0.220 61 A C 2.161 179.487 177.584 -0.429 0.000 1.177 61 A CA 2.238 53.768 52.037 -0.845 0.000 0.636 61 A CB -0.461 17.832 19.000 -1.178 0.000 0.815 61 A HN 0.579 nan 8.150 nan 0.000 0.449 62 S N 0.067 115.598 115.700 -0.282 0.000 2.419 62 S HA -0.166 4.303 4.470 -0.001 0.000 0.235 62 S C 0.713 175.269 174.600 -0.073 0.000 1.019 62 S CA 1.536 59.670 58.200 -0.110 0.000 0.982 62 S CB -0.474 62.680 63.200 -0.077 0.000 0.789 62 S HN 0.520 nan 8.310 nan 0.000 0.490 63 D N 1.320 121.644 120.400 -0.127 0.000 2.370 63 D HA 0.297 4.937 4.640 -0.001 0.000 0.230 63 D C -0.247 176.043 176.300 -0.016 0.000 1.143 63 D CA 0.168 54.127 54.000 -0.068 0.000 0.834 63 D CB 0.461 41.209 40.800 -0.086 0.000 0.944 63 D HN 0.341 nan 8.370 nan 0.000 0.504 64 S N -0.012 115.708 115.700 0.033 0.000 2.647 64 S HA 0.216 4.685 4.470 -0.001 0.000 0.300 64 S C 1.000 175.712 174.600 0.187 0.000 1.129 64 S CA -0.626 57.659 58.200 0.143 0.000 1.029 64 S CB 1.251 64.610 63.200 0.265 0.000 1.007 64 S HN 0.027 nan 8.310 nan 0.000 0.484 65 S N 3.042 118.829 115.700 0.145 0.000 2.603 65 S HA -0.011 4.458 4.470 -0.001 0.000 0.229 65 S C 1.137 175.824 174.600 0.144 0.000 0.972 65 S CA 0.777 59.054 58.200 0.129 0.000 0.935 65 S CB -0.353 62.900 63.200 0.088 0.000 0.769 65 S HN 0.829 nan 8.310 nan 0.000 0.536 66 S N -0.869 114.944 115.700 0.188 0.000 2.559 66 S HA 0.264 4.733 4.470 -0.001 0.000 0.226 66 S C 0.115 174.857 174.600 0.238 0.000 1.000 66 S CA -0.800 57.506 58.200 0.177 0.000 0.948 66 S CB -0.781 62.512 63.200 0.156 0.000 0.870 66 S HN 0.616 nan 8.310 nan 0.000 0.497 67 Y N 3.405 123.820 120.300 0.190 0.000 2.597 67 Y HA 0.352 4.902 4.550 -0.001 0.000 0.336 67 Y C -0.304 175.692 175.900 0.160 0.000 1.216 67 Y CA 0.209 58.445 58.100 0.226 0.000 1.463 67 Y CB 0.407 39.031 38.460 0.274 0.000 1.303 67 Y HN -0.075 nan 8.280 nan 0.000 0.576 68 K N 6.603 126.633 120.400 -0.616 0.000 2.637 68 K HA 0.075 4.395 4.320 -0.001 0.000 0.248 68 K C -0.927 175.247 176.600 -0.710 0.000 0.971 68 K CA -0.676 55.270 56.287 -0.567 0.000 0.858 68 K CB 0.835 33.215 32.500 -0.199 0.000 1.170 68 K HN 0.875 nan 8.250 nan 0.000 0.443 69 H N 2.382 120.951 119.070 -0.834 0.000 3.038 69 H HA -0.051 4.504 4.556 -0.001 0.000 0.338 69 H C -0.320 174.928 175.328 -0.133 0.000 1.041 69 H CA 1.696 57.534 56.048 -0.350 0.000 1.394 69 H CB 0.934 30.622 29.762 -0.124 0.000 1.357 69 H HN 0.783 nan 8.280 nan 0.000 0.600 70 N N 1.511 119.805 118.700 -0.678 0.000 2.631 70 N HA 0.120 4.860 4.740 -0.001 0.000 0.255 70 N C 1.178 176.315 175.510 -0.621 0.000 1.037 70 N CA 0.689 53.423 53.050 -0.526 0.000 0.919 70 N CB 0.456 38.806 38.487 -0.229 0.000 1.708 70 N HN 0.805 nan 8.380 nan 0.000 0.530 71 G N -0.133 108.436 108.800 -0.384 0.000 2.205 71 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.261 71 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.261 71 G C -0.035 174.847 174.900 -0.030 0.000 0.980 71 G CA 0.806 45.784 45.100 -0.204 0.000 0.632 71 G HN 0.418 nan 8.290 nan 0.000 0.533 72 T N 1.956 116.494 114.554 -0.027 0.000 2.902 72 T HA 0.404 4.753 4.350 -0.001 0.000 0.301 72 T C 0.536 175.263 174.700 0.046 0.000 1.012 72 T CA 0.353 62.452 62.100 -0.002 0.000 1.151 72 T CB 1.126 69.980 68.868 -0.024 0.000 0.946 72 T HN 0.478 nan 8.240 nan 0.000 0.542 73 E N 1.837 122.058 120.200 0.035 0.000 2.373 73 E HA 0.574 4.923 4.350 -0.001 0.000 0.263 73 E C -0.084 176.517 176.600 0.002 0.000 1.073 73 E CA -0.571 55.854 56.400 0.042 0.000 0.894 73 E CB 0.695 30.410 29.700 0.026 0.000 1.008 73 E HN 0.546 nan 8.360 nan 0.000 0.420 74 L N -1.433 119.778 121.223 -0.020 0.000 2.545 74 L HA 0.601 4.940 4.340 -0.001 0.000 0.258 74 L C -1.278 175.535 176.870 -0.094 0.000 0.942 74 L CA -0.735 54.072 54.840 -0.054 0.000 0.855 74 L CB 2.426 44.450 42.059 -0.058 0.000 1.374 74 L HN 0.340 nan 8.230 nan 0.000 0.411 75 T N 3.830 118.323 114.554 -0.103 0.000 2.841 75 T HA 0.718 5.067 4.350 -0.001 0.000 0.283 75 T C -0.976 173.621 174.700 -0.171 0.000 1.000 75 T CA -0.420 61.597 62.100 -0.139 0.000 0.977 75 T CB 1.754 70.561 68.868 -0.103 0.000 0.979 75 T HN 0.388 nan 8.240 nan 0.000 0.446 76 L N 3.596 124.671 121.223 -0.247 0.000 2.319 76 L HA 0.486 4.826 4.340 -0.001 0.000 0.281 76 L C 0.094 176.726 176.870 -0.396 0.000 1.005 76 L CA -0.438 54.196 54.840 -0.343 0.000 0.828 76 L CB 1.185 43.005 42.059 -0.400 0.000 1.227 76 L HN 0.497 nan 8.230 nan 0.000 0.415 77 R N 4.153 124.431 120.500 -0.371 0.000 2.246 77 R HA 0.490 4.830 4.340 -0.001 0.000 0.332 77 R C -1.114 175.000 176.300 -0.310 0.000 0.974 77 R CA -0.544 55.410 56.100 -0.243 0.000 0.837 77 R CB 0.967 31.200 30.300 -0.112 0.000 1.145 77 R HN 0.379 nan 8.270 nan 0.000 0.467 78 Y N -0.065 120.289 120.300 0.091 0.000 2.432 78 Y HA 0.052 4.602 4.550 -0.001 0.000 0.322 78 Y C 1.927 177.868 175.900 0.068 0.000 1.246 78 Y CA -0.420 57.739 58.100 0.098 0.000 1.268 78 Y CB 1.381 39.928 38.460 0.145 0.000 1.276 78 Y HN 0.607 nan 8.280 nan 0.000 0.499 79 S N -0.998 114.845 115.700 0.239 0.000 2.419 79 S HA -0.120 4.350 4.470 -0.001 0.000 0.233 79 S C 0.654 175.326 174.600 0.120 0.000 1.016 79 S CA 1.216 59.502 58.200 0.144 0.000 0.974 79 S CB -0.823 62.454 63.200 0.129 0.000 0.786 79 S HN 0.744 nan 8.310 nan 0.000 0.492 80 T N -1.196 113.435 114.554 0.128 0.000 3.150 80 T HA 0.673 5.023 4.350 -0.001 0.000 0.383 80 T C 0.161 174.872 174.700 0.018 0.000 1.313 80 T CA -0.189 61.940 62.100 0.049 0.000 1.235 80 T CB 0.354 69.222 68.868 -0.001 0.000 1.088 80 T HN 1.311 nan 8.240 nan 0.000 0.556 81 G N 1.552 110.397 108.800 0.075 0.000 2.629 81 G HA2 0.235 4.195 3.960 -0.001 0.000 0.686 81 G HA3 0.235 4.195 3.960 -0.001 0.000 0.686 81 G C -0.712 174.381 174.900 0.322 0.000 1.232 81 G CA -0.770 44.408 45.100 0.129 0.000 0.803 81 G HN 0.856 nan 8.290 nan 0.000 0.638 82 T N 0.388 115.134 114.554 0.320 0.000 2.921 82 T HA 0.737 5.086 4.350 -0.001 0.000 0.297 82 T C 0.197 174.917 174.700 0.033 0.000 1.013 82 T CA 0.072 62.263 62.100 0.151 0.000 0.990 82 T CB 1.700 70.590 68.868 0.037 0.000 1.023 82 T HN 1.929 nan 8.240 nan 0.000 0.447 83 V N 0.624 120.432 119.914 -0.176 0.000 2.628 83 V HA 0.975 5.094 4.120 -0.001 0.000 0.306 83 V C -0.361 175.495 176.094 -0.398 0.000 1.045 83 V CA -0.575 61.449 62.300 -0.461 0.000 0.905 83 V CB 1.994 33.235 31.823 -0.970 0.000 0.997 83 V HN 0.813 nan 8.190 nan 0.000 0.436 84 S N 1.654 117.136 115.700 -0.364 0.000 2.638 84 S HA 1.054 5.523 4.470 -0.001 0.000 0.302 84 S C 0.187 174.634 174.600 -0.255 0.000 1.096 84 S CA 0.002 58.049 58.200 -0.256 0.000 0.953 84 S CB 1.742 64.850 63.200 -0.155 0.000 1.107 84 S HN 1.791 nan 8.310 nan 0.000 0.503 85 G N 0.371 109.078 108.800 -0.155 0.000 2.336 85 G HA2 0.493 4.452 3.960 -0.001 0.000 0.286 85 G HA3 0.493 4.452 3.960 -0.001 0.000 0.286 85 G C -2.084 172.817 174.900 0.002 0.000 1.269 85 G CA -0.631 44.399 45.100 -0.118 0.000 0.873 85 G HN 0.874 nan 8.290 nan 0.000 0.494 86 F N -1.068 118.841 119.950 -0.067 0.000 2.613 86 F HA 0.857 5.383 4.527 -0.001 0.000 0.314 86 F C -0.678 175.060 175.800 -0.103 0.000 1.075 86 F CA -1.589 56.368 58.000 -0.071 0.000 0.945 86 F CB 1.338 40.312 39.000 -0.043 0.000 1.310 86 F HN 0.434 nan 8.300 nan 0.000 0.467 87 L N 2.512 123.773 121.223 0.063 0.000 2.349 87 L HA 0.534 4.873 4.340 -0.001 0.000 0.275 87 L C -0.002 176.794 176.870 -0.123 0.000 1.115 87 L CA -0.089 54.681 54.840 -0.116 0.000 0.820 87 L CB 1.306 43.309 42.059 -0.093 0.000 1.135 87 L HN 0.794 nan 8.230 nan 0.000 0.445 88 S N 1.578 117.012 115.700 -0.442 0.000 2.667 88 S HA 0.526 4.996 4.470 -0.001 0.000 0.292 88 S C -1.110 173.149 174.600 -0.568 0.000 1.126 88 S CA -0.657 57.313 58.200 -0.383 0.000 0.881 88 S CB 2.432 65.430 63.200 -0.338 0.000 1.132 88 S HN 0.593 nan 8.310 nan 0.000 0.492 89 Q N 0.894 120.572 119.800 -0.205 0.000 2.375 89 Q HA 0.644 4.984 4.340 -0.001 0.000 0.271 89 Q C -1.991 174.145 176.000 0.226 0.000 1.074 89 Q CA -0.460 55.323 55.803 -0.034 0.000 0.808 89 Q CB 1.627 30.337 28.738 -0.047 0.000 1.327 89 Q HN 0.629 nan 8.270 nan 0.000 0.441 90 D N 1.827 122.425 120.400 0.329 0.000 2.769 90 D HA 0.307 4.947 4.640 -0.001 0.000 0.309 90 D C -1.242 175.179 176.300 0.201 0.000 1.315 90 D CA -0.476 53.715 54.000 0.319 0.000 0.780 90 D CB 1.286 42.357 40.800 0.452 0.000 1.312 90 D HN 0.635 nan 8.370 nan 0.000 0.437 91 I N 1.942 122.606 120.570 0.157 0.000 2.396 91 I HA 0.256 4.426 4.170 -0.001 0.000 0.289 91 I C 0.203 176.352 176.117 0.053 0.000 1.056 91 I CA -0.101 61.256 61.300 0.095 0.000 1.365 91 I CB 0.449 38.502 38.000 0.089 0.000 1.407 91 I HN 0.144 nan 8.210 nan 0.000 0.509 92 I N 5.367 125.943 120.570 0.012 0.000 2.392 92 I HA 0.249 4.419 4.170 -0.001 0.000 0.295 92 I C 0.361 176.480 176.117 0.004 0.000 0.985 92 I CA -0.354 60.923 61.300 -0.038 0.000 1.221 92 I CB 1.928 39.868 38.000 -0.099 0.000 1.366 92 I HN 0.487 nan 8.210 nan 0.000 0.467 93 T N 5.692 120.255 114.554 0.015 0.000 2.779 93 T HA 0.609 4.958 4.350 -0.001 0.000 0.280 93 T C -0.893 173.831 174.700 0.041 0.000 0.987 93 T CA -0.469 61.649 62.100 0.030 0.000 0.966 93 T CB 0.958 69.847 68.868 0.035 0.000 0.933 93 T HN 0.283 nan 8.240 nan 0.000 0.442 94 V N 4.589 124.530 119.914 0.044 0.000 2.439 94 V HA 0.599 4.719 4.120 -0.001 0.000 0.277 94 V C 0.941 177.054 176.094 0.032 0.000 1.008 94 V CA -0.353 61.984 62.300 0.062 0.000 0.846 94 V CB 0.799 32.668 31.823 0.076 0.000 1.031 94 V HN 1.369 nan 8.190 nan 0.000 0.441 95 G N 3.307 112.127 108.800 0.033 0.000 2.372 95 G HA2 0.116 4.075 3.960 -0.001 0.000 0.290 95 G HA3 0.116 4.075 3.960 -0.001 0.000 0.290 95 G C 1.237 176.146 174.900 0.015 0.000 0.965 95 G CA 0.936 46.046 45.100 0.016 0.000 1.263 95 G HN 2.229 nan 8.290 nan 0.000 0.498 96 G N -1.186 107.627 108.800 0.021 0.000 2.241 96 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.244 96 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.244 96 G C 0.495 175.407 174.900 0.019 0.000 0.998 96 G CA 0.437 45.549 45.100 0.020 0.000 0.621 96 G HN 1.322 nan 8.290 nan 0.000 0.519 97 I N 1.535 122.117 120.570 0.019 0.000 2.385 97 I HA 0.495 4.664 4.170 -0.001 0.000 0.294 97 I C 0.148 176.277 176.117 0.020 0.000 0.988 97 I CA -0.381 60.929 61.300 0.017 0.000 1.265 97 I CB 1.992 40.001 38.000 0.015 0.000 1.388 97 I HN 0.015 nan 8.210 nan 0.000 0.480 98 T N 6.181 120.746 114.554 0.019 0.000 2.772 98 T HA 0.497 4.846 4.350 -0.001 0.000 0.288 98 T C -1.020 173.691 174.700 0.019 0.000 0.994 98 T CA -0.324 61.790 62.100 0.023 0.000 0.951 98 T CB 0.963 69.847 68.868 0.027 0.000 0.933 98 T HN 0.308 nan 8.240 nan 0.000 0.447 99 V N 4.811 124.737 119.914 0.020 0.000 2.760 99 V HA 0.566 4.686 4.120 -0.001 0.000 0.309 99 V C -0.145 175.968 176.094 0.032 0.000 1.077 99 V CA -0.504 61.806 62.300 0.018 0.000 0.910 99 V CB 2.465 34.292 31.823 0.006 0.000 1.008 99 V HN 0.876 nan 8.190 nan 0.000 0.424 100 T N 5.797 120.372 114.554 0.035 0.000 2.814 100 T HA 0.499 4.849 4.350 -0.001 0.000 0.297 100 T C -0.544 174.191 174.700 0.058 0.000 0.956 100 T CA 0.239 62.371 62.100 0.053 0.000 1.123 100 T CB 0.868 69.763 68.868 0.044 0.000 0.902 100 T HN 0.781 nan 8.240 nan 0.000 0.528 101 Q N 2.882 122.740 119.800 0.097 0.000 2.309 101 Q HA 0.452 4.792 4.340 -0.001 0.000 0.273 101 Q C -1.354 174.759 176.000 0.189 0.000 1.040 101 Q CA -0.610 55.264 55.803 0.119 0.000 0.834 101 Q CB 1.362 30.164 28.738 0.106 0.000 1.345 101 Q HN 0.496 nan 8.270 nan 0.000 0.414 102 M N 4.658 124.325 119.600 0.112 0.000 2.233 102 M HA 0.550 5.030 4.480 -0.001 0.000 0.355 102 M C -0.789 175.574 176.300 0.105 0.000 1.191 102 M CA -0.326 54.989 55.300 0.026 0.000 1.101 102 M CB 0.319 32.904 32.600 -0.026 0.000 1.592 102 M HN 0.727 nan 8.290 nan 0.000 0.461 103 F N -0.517 119.400 119.950 -0.054 0.000 2.779 103 F HA 0.819 5.345 4.527 -0.001 0.000 0.316 103 F C -0.294 175.456 175.800 -0.084 0.000 1.164 103 F CA -1.383 56.574 58.000 -0.072 0.000 0.924 103 F CB 0.875 39.791 39.000 -0.140 0.000 1.348 103 F HN 0.524 nan 8.300 nan 0.000 0.467 104 G N 0.604 109.514 108.800 0.184 0.000 2.325 104 G HA2 0.457 4.417 3.960 -0.001 0.000 0.298 104 G HA3 0.457 4.417 3.960 -0.001 0.000 0.298 104 G C -1.288 173.631 174.900 0.032 0.000 1.134 104 G CA -0.531 44.578 45.100 0.014 0.000 0.876 104 G HN 0.699 nan 8.290 nan 0.000 0.452 105 E N 1.732 121.720 120.200 -0.353 0.000 2.044 105 E HA 0.210 4.559 4.350 -0.001 0.000 0.282 105 E C -0.323 176.017 176.600 -0.432 0.000 1.031 105 E CA -0.342 55.815 56.400 -0.405 0.000 0.824 105 E CB 1.613 30.812 29.700 -0.834 0.000 1.076 105 E HN 0.179 nan 8.360 nan 0.000 0.395 106 V N 3.760 123.556 119.914 -0.197 0.000 2.488 106 V HA 0.009 4.129 4.120 -0.001 0.000 0.277 106 V C 1.283 177.254 176.094 -0.205 0.000 1.046 106 V CA 0.496 62.621 62.300 -0.292 0.000 0.986 106 V CB 1.190 32.711 31.823 -0.504 0.000 0.989 106 V HN 0.837 nan 8.190 nan 0.000 0.475 107 T N 0.979 115.422 114.554 -0.185 0.000 2.971 107 T HA 0.288 4.637 4.350 -0.001 0.000 0.252 107 T C 0.381 174.961 174.700 -0.200 0.000 1.022 107 T CA -0.134 61.924 62.100 -0.071 0.000 0.980 107 T CB 0.246 69.166 68.868 0.087 0.000 1.044 107 T HN 0.594 nan 8.240 nan 0.000 0.501 108 E N 1.029 120.994 120.200 -0.393 0.000 2.155 108 E HA 0.567 4.917 4.350 -0.001 0.000 0.264 108 E C -1.419 174.709 176.600 -0.785 0.000 0.886 108 E CA -0.311 55.620 56.400 -0.781 0.000 0.752 108 E CB 1.969 31.386 29.700 -0.472 0.000 1.133 108 E HN 0.239 nan 8.360 nan 0.000 0.414 109 M N 4.583 123.604 119.600 -0.966 0.000 1.949 109 M HA 0.311 4.791 4.480 -0.001 0.000 0.234 109 M C -2.775 173.398 176.300 -0.213 0.000 0.855 109 M CA -1.889 53.077 55.300 -0.556 0.000 0.800 109 M CB 1.315 33.680 32.600 -0.391 0.000 1.697 109 M HN 0.108 nan 8.290 nan 0.000 0.357 110 P HA 0.085 nan 4.420 nan 0.000 0.264 110 P C 0.214 177.671 177.300 0.262 0.000 1.193 110 P CA 0.240 63.457 63.100 0.195 0.000 0.763 110 P CB 0.878 32.698 31.700 0.199 0.000 0.810 111 A N 4.516 127.460 122.820 0.207 0.000 1.917 111 A HA -0.160 4.159 4.320 -0.001 0.000 0.219 111 A C 1.027 178.663 177.584 0.087 0.000 1.182 111 A CA 1.297 53.414 52.037 0.133 0.000 0.633 111 A CB -1.031 18.013 19.000 0.073 0.000 0.819 111 A HN 0.534 nan 8.150 nan 0.000 0.448 112 L N 0.796 122.064 121.223 0.075 0.000 2.261 112 L HA 0.251 4.590 4.340 -0.001 0.000 0.289 112 L C -1.481 175.387 176.870 -0.002 0.000 1.059 112 L CA -1.397 53.451 54.840 0.014 0.000 0.816 112 L CB 1.702 43.770 42.059 0.016 0.000 1.191 112 L HN 0.174 nan 8.230 nan 0.000 0.431 113 P HA 0.068 nan 4.420 nan 0.000 0.267 113 P C 0.980 178.114 177.300 -0.276 0.000 1.289 113 P CA 0.190 63.139 63.100 -0.252 0.000 0.866 113 P CB 0.222 31.711 31.700 -0.351 0.000 1.309 114 F N -0.623 119.316 119.950 -0.020 0.000 2.699 114 F HA 0.030 4.557 4.527 -0.001 0.000 0.298 114 F C 2.295 178.096 175.800 0.002 0.000 1.154 114 F CA 0.580 58.552 58.000 -0.047 0.000 1.457 114 F CB -0.577 38.404 39.000 -0.033 0.000 1.106 114 F HN -0.169 nan 8.300 nan 0.000 0.585 115 M N -0.385 119.275 119.600 0.099 0.000 2.374 115 M HA -0.080 4.400 4.480 -0.001 0.000 0.264 115 M C 1.902 178.169 176.300 -0.057 0.000 1.067 115 M CA 1.322 56.625 55.300 0.005 0.000 1.103 115 M CB -0.890 31.670 32.600 -0.067 0.000 1.402 115 M HN 0.230 nan 8.290 nan 0.000 0.444 116 L N -0.656 120.519 121.223 -0.080 0.000 2.554 116 L HA 0.120 4.459 4.340 -0.001 0.000 0.226 116 L C 0.967 177.728 176.870 -0.182 0.000 1.137 116 L CA -0.396 54.379 54.840 -0.108 0.000 0.863 116 L CB -0.648 41.356 42.059 -0.091 0.000 0.985 116 L HN 0.054 nan 8.230 nan 0.000 0.451 117 A N 0.482 123.155 122.820 -0.245 0.000 2.396 117 A HA 0.147 4.467 4.320 -0.001 0.000 0.279 117 A C 1.063 178.355 177.584 -0.488 0.000 1.165 117 A CA -0.319 51.347 52.037 -0.617 0.000 0.824 117 A CB 0.250 18.711 19.000 -0.898 0.000 1.100 117 A HN 0.130 nan 8.150 nan 0.000 0.516 118 E N 1.773 121.626 120.200 -0.579 0.000 2.358 118 E HA -0.010 4.340 4.350 -0.001 0.000 0.195 118 E C 0.071 176.286 176.600 -0.641 0.000 1.010 118 E CA 0.515 56.585 56.400 -0.549 0.000 0.856 118 E CB -0.166 29.150 29.700 -0.640 0.000 0.795 118 E HN 0.774 nan 8.360 nan 0.000 0.504 119 F N -0.343 119.239 119.950 -0.614 0.000 2.403 119 F HA 0.396 4.923 4.527 -0.001 0.000 0.326 119 F C 1.037 176.620 175.800 -0.361 0.000 1.081 119 F CA -1.049 56.592 58.000 -0.599 0.000 1.041 119 F CB 0.683 39.360 39.000 -0.539 0.000 1.234 119 F HN -0.370 nan 8.300 nan 0.000 0.503 120 D N 0.527 120.861 120.400 -0.110 0.000 2.201 120 D HA 0.207 4.846 4.640 -0.001 0.000 0.209 120 D C 0.885 176.977 176.300 -0.346 0.000 0.961 120 D CA 1.242 55.115 54.000 -0.211 0.000 0.861 120 D CB 0.184 41.029 40.800 0.076 0.000 0.997 120 D HN 0.751 nan 8.370 nan 0.000 0.486 121 G N -0.535 108.034 108.800 -0.384 0.000 2.975 121 G HA2 0.527 4.487 3.960 -0.001 0.000 0.291 121 G HA3 0.527 4.487 3.960 -0.001 0.000 0.291 121 G C -1.609 172.715 174.900 -0.960 0.000 1.334 121 G CA -0.329 44.127 45.100 -1.073 0.000 0.843 121 G HN -0.033 nan 8.290 nan 0.000 0.548 122 V N -0.248 118.883 119.914 -1.305 0.000 2.686 122 V HA 0.531 4.650 4.120 -0.001 0.000 0.306 122 V C -0.716 175.007 176.094 -0.619 0.000 1.065 122 V CA -0.627 61.167 62.300 -0.844 0.000 0.894 122 V CB 1.904 33.375 31.823 -0.586 0.000 1.004 122 V HN 0.551 nan 8.190 nan 0.000 0.424 123 V N 3.592 123.199 119.914 -0.511 0.000 2.293 123 V HA 0.537 4.657 4.120 -0.001 0.000 0.275 123 V C 0.849 176.857 176.094 -0.143 0.000 1.021 123 V CA -0.386 61.715 62.300 -0.332 0.000 0.815 123 V CB 1.481 33.048 31.823 -0.427 0.000 1.025 123 V HN 0.989 nan 8.190 nan 0.000 0.448 124 G N 5.260 114.029 108.800 -0.051 0.000 2.354 124 G HA2 0.359 4.318 3.960 -0.001 0.000 0.266 124 G HA3 0.359 4.318 3.960 -0.001 0.000 0.266 124 G C 0.546 175.443 174.900 -0.004 0.000 1.242 124 G CA -0.391 44.721 45.100 0.021 0.000 0.923 124 G HN 0.533 nan 8.290 nan 0.000 0.476 125 M N 2.928 122.503 119.600 -0.041 0.000 2.383 125 M HA 0.180 4.660 4.480 -0.001 0.000 0.247 125 M C 1.416 177.754 176.300 0.063 0.000 1.117 125 M CA -0.581 54.615 55.300 -0.173 0.000 0.995 125 M CB 0.174 32.504 32.600 -0.449 0.000 1.480 125 M HN 0.517 nan 8.290 nan 0.000 0.485 126 G N 0.072 108.964 108.800 0.154 0.000 2.516 126 G HA2 0.413 4.372 3.960 -0.001 0.000 0.276 126 G HA3 0.413 4.372 3.960 -0.001 0.000 0.276 126 G C -0.721 174.213 174.900 0.058 0.000 1.390 126 G CA -0.468 44.781 45.100 0.247 0.000 1.050 126 G HN 0.161 nan 8.290 nan 0.000 0.519 127 F N -1.265 118.698 119.950 0.022 0.000 2.403 127 F HA 0.364 4.891 4.527 -0.001 0.000 0.326 127 F C 1.578 177.384 175.800 0.010 0.000 1.081 127 F CA -0.515 57.474 58.000 -0.017 0.000 1.041 127 F CB 1.718 40.632 39.000 -0.143 0.000 1.234 127 F HN 0.304 nan 8.300 nan 0.000 0.503 128 I N 0.899 121.601 120.570 0.220 0.000 2.264 128 I HA -0.280 3.890 4.170 -0.001 0.000 0.248 128 I C 1.742 177.916 176.117 0.096 0.000 1.111 128 I CA 1.532 62.907 61.300 0.126 0.000 1.382 128 I CB -0.027 38.032 38.000 0.099 0.000 1.060 128 I HN 0.694 nan 8.210 nan 0.000 0.418 129 E N 0.467 120.725 120.200 0.095 0.000 2.219 129 E HA -0.257 4.093 4.350 -0.001 0.000 0.198 129 E C 1.532 178.149 176.600 0.030 0.000 0.998 129 E CA 1.165 57.582 56.400 0.029 0.000 0.818 129 E CB -0.033 29.645 29.700 -0.036 0.000 0.741 129 E HN 0.613 nan 8.360 nan 0.000 0.477 130 Q N -0.948 118.889 119.800 0.063 0.000 2.194 130 Q HA 0.338 4.678 4.340 -0.001 0.000 0.214 130 Q C -0.415 175.616 176.000 0.052 0.000 0.838 130 Q CA -0.084 55.750 55.803 0.052 0.000 0.972 130 Q CB 1.366 30.146 28.738 0.071 0.000 1.131 130 Q HN 0.096 nan 8.270 nan 0.000 0.498 131 A N 1.737 124.591 122.820 0.056 0.000 2.354 131 A HA 0.304 4.623 4.320 -0.001 0.000 0.281 131 A C 0.274 177.871 177.584 0.022 0.000 1.174 131 A CA -0.430 51.636 52.037 0.048 0.000 0.828 131 A CB 0.189 19.223 19.000 0.057 0.000 1.099 131 A HN 0.144 nan 8.150 nan 0.000 0.516 132 I N 2.076 122.650 120.570 0.007 0.000 2.710 132 I HA 0.158 4.328 4.170 -0.001 0.000 0.286 132 I C 1.575 177.688 176.117 -0.007 0.000 1.181 132 I CA 1.809 63.101 61.300 -0.013 0.000 1.430 132 I CB -0.358 37.619 38.000 -0.039 0.000 1.367 132 I HN 1.127 nan 8.210 nan 0.000 0.577 133 G N 6.152 114.945 108.800 -0.011 0.000 2.155 133 G HA2 -0.371 3.588 3.960 -0.001 0.000 0.257 133 G HA3 -0.371 3.588 3.960 -0.001 0.000 0.257 133 G C 0.850 175.749 174.900 -0.003 0.000 0.983 133 G CA 0.352 45.447 45.100 -0.010 0.000 0.676 133 G HN 0.751 nan 8.290 nan 0.000 0.528 134 R N -2.234 118.269 120.500 0.005 0.000 3.387 134 R HA -0.182 4.158 4.340 -0.001 0.000 0.254 134 R C 0.521 176.830 176.300 0.015 0.000 1.006 134 R CA 0.850 56.958 56.100 0.013 0.000 0.677 134 R CB -2.102 28.203 30.300 0.008 0.000 1.063 134 R HN 0.561 nan 8.270 nan 0.000 0.453 135 V N 1.405 121.329 119.914 0.017 0.000 2.508 135 V HA 0.019 4.138 4.120 -0.001 0.000 0.281 135 V C 1.239 177.353 176.094 0.033 0.000 1.041 135 V CA 0.069 62.380 62.300 0.019 0.000 1.016 135 V CB 1.560 33.394 31.823 0.019 0.000 0.984 135 V HN 0.224 nan 8.190 nan 0.000 0.478 136 T N 8.763 123.335 114.554 0.029 0.000 2.750 136 T HA 0.070 4.419 4.350 -0.001 0.000 0.277 136 T C -2.145 172.582 174.700 0.046 0.000 0.996 136 T CA -0.270 61.852 62.100 0.036 0.000 1.195 136 T CB 0.020 68.903 68.868 0.025 0.000 0.963 136 T HN 0.524 nan 8.240 nan 0.000 0.516 137 P HA 0.240 nan 4.420 nan 0.000 0.272 137 P C 1.206 178.543 177.300 0.061 0.000 1.223 137 P CA -0.606 62.533 63.100 0.065 0.000 0.784 137 P CB 0.633 32.379 31.700 0.076 0.000 0.923 138 I N 1.305 121.910 120.570 0.059 0.000 2.208 138 I HA -0.277 3.892 4.170 -0.001 0.000 0.245 138 I C 1.917 178.074 176.117 0.067 0.000 1.097 138 I CA 1.494 62.824 61.300 0.051 0.000 1.363 138 I CB -0.211 37.812 38.000 0.039 0.000 1.051 138 I HN 0.255 nan 8.210 nan 0.000 0.413 139 F N 1.671 121.579 119.950 -0.069 0.000 2.134 139 F HA -0.308 4.219 4.527 -0.001 0.000 0.299 139 F C 1.958 177.752 175.800 -0.010 0.000 1.097 139 F CA 2.134 60.093 58.000 -0.068 0.000 1.264 139 F CB -0.233 38.691 39.000 -0.125 0.000 1.001 139 F HN 0.157 nan 8.300 nan 0.000 0.479 140 D N 0.093 120.500 120.400 0.013 0.000 2.116 140 D HA -0.242 4.397 4.640 -0.001 0.000 0.193 140 D C 1.751 177.988 176.300 -0.105 0.000 0.998 140 D CA 1.923 55.890 54.000 -0.056 0.000 0.836 140 D CB -0.635 40.182 40.800 0.028 0.000 0.951 140 D HN 0.405 nan 8.370 nan 0.000 0.449 141 N N -0.401 118.262 118.700 -0.061 0.000 2.205 141 N HA -0.074 4.666 4.740 -0.001 0.000 0.186 141 N C 1.634 177.086 175.510 -0.097 0.000 1.015 141 N CA 0.456 53.473 53.050 -0.055 0.000 0.862 141 N CB 0.044 38.522 38.487 -0.015 0.000 0.986 141 N HN 0.169 nan 8.380 nan 0.000 0.429 142 I N 0.370 120.843 120.570 -0.162 0.000 2.500 142 I HA -0.127 4.042 4.170 -0.001 0.000 0.252 142 I C 1.723 177.685 176.117 -0.259 0.000 1.142 142 I CA 0.604 61.793 61.300 -0.186 0.000 1.451 142 I CB 0.003 37.900 38.000 -0.172 0.000 1.093 142 I HN 0.130 nan 8.210 nan 0.000 0.430 143 I N 0.157 120.485 120.570 -0.403 0.000 2.286 143 I HA -0.274 3.896 4.170 -0.001 0.000 0.248 143 I C 2.427 178.452 176.117 -0.154 0.000 1.115 143 I CA 1.186 62.295 61.300 -0.318 0.000 1.392 143 I CB -0.292 37.508 38.000 -0.334 0.000 1.065 143 I HN 0.114 nan 8.210 nan 0.000 0.418 144 S N 0.095 115.722 115.700 -0.121 0.000 2.442 144 S HA -0.193 4.277 4.470 -0.001 0.000 0.236 144 S C 1.845 176.415 174.600 -0.051 0.000 1.007 144 S CA 0.987 59.147 58.200 -0.066 0.000 0.965 144 S CB -0.229 62.943 63.200 -0.048 0.000 0.773 144 S HN 0.504 nan 8.310 nan 0.000 0.504 145 Q N 0.131 119.895 119.800 -0.061 0.000 2.297 145 Q HA 0.069 4.409 4.340 -0.001 0.000 0.204 145 Q C 1.435 177.415 176.000 -0.033 0.000 0.962 145 Q CA 0.490 56.269 55.803 -0.040 0.000 0.879 145 Q CB -0.196 28.519 28.738 -0.039 0.000 0.947 145 Q HN 0.624 nan 8.270 nan 0.000 0.462 146 G N 1.006 109.781 108.800 -0.042 0.000 2.249 146 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.273 146 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.273 146 G C 0.682 175.571 174.900 -0.018 0.000 1.036 146 G CA 0.512 45.595 45.100 -0.028 0.000 0.824 146 G HN 0.408 nan 8.290 nan 0.000 0.504 147 V N -3.197 116.704 119.914 -0.022 0.000 3.263 147 V HA 0.503 4.622 4.120 -0.001 0.000 0.248 147 V C 1.527 177.623 176.094 0.003 0.000 1.145 147 V CA 0.354 62.650 62.300 -0.007 0.000 1.107 147 V CB -0.073 31.745 31.823 -0.007 0.000 0.797 147 V HN 0.340 nan 8.190 nan 0.000 0.467 148 L N 1.658 122.880 121.223 -0.002 0.000 2.426 148 L HA 0.259 4.598 4.340 -0.001 0.000 0.271 148 L C 1.706 178.599 176.870 0.037 0.000 1.169 148 L CA 0.170 55.026 54.840 0.027 0.000 0.836 148 L CB 0.863 42.942 42.059 0.034 0.000 1.112 148 L HN 0.203 nan 8.230 nan 0.000 0.465 149 K N 1.331 121.763 120.400 0.053 0.000 2.057 149 K HA -0.032 4.287 4.320 -0.001 0.000 0.206 149 K C 0.208 176.842 176.600 0.055 0.000 1.050 149 K CA 1.056 57.372 56.287 0.049 0.000 0.935 149 K CB 0.445 32.976 32.500 0.053 0.000 0.715 149 K HN 0.536 nan 8.250 nan 0.000 0.439 150 E N 0.124 120.371 120.200 0.079 0.000 2.392 150 E HA 0.049 4.398 4.350 -0.001 0.000 0.269 150 E C -1.351 175.332 176.600 0.139 0.000 0.924 150 E CA -0.524 55.927 56.400 0.084 0.000 0.784 150 E CB 1.596 31.339 29.700 0.071 0.000 1.292 150 E HN 0.014 nan 8.360 nan 0.000 0.447 151 D N 1.405 121.894 120.400 0.148 0.000 3.057 151 D HA 0.219 4.859 4.640 -0.001 0.000 0.246 151 D C -0.698 175.822 176.300 0.367 0.000 1.238 151 D CA -0.209 53.943 54.000 0.253 0.000 0.949 151 D CB -0.388 40.512 40.800 0.168 0.000 1.086 151 D HN 0.250 nan 8.370 nan 0.000 0.487 152 V N -1.184 118.948 119.914 0.364 0.000 3.188 152 V HA 0.871 4.990 4.120 -0.001 0.000 0.305 152 V C -1.191 174.980 176.094 0.128 0.000 1.232 152 V CA -1.141 61.228 62.300 0.115 0.000 1.043 152 V CB 1.844 33.643 31.823 -0.040 0.000 1.068 152 V HN 0.043 nan 8.190 nan 0.000 0.439 153 F N -0.407 119.443 119.950 -0.167 0.000 2.626 153 F HA 0.961 5.488 4.527 -0.001 0.000 0.311 153 F C -0.437 175.326 175.800 -0.061 0.000 1.088 153 F CA -0.816 57.082 58.000 -0.169 0.000 0.949 153 F CB 1.556 40.324 39.000 -0.386 0.000 1.322 153 F HN 0.588 nan 8.300 nan 0.000 0.461 154 S N 0.896 116.653 115.700 0.094 0.000 2.570 154 S HA 0.767 5.236 4.470 -0.001 0.000 0.286 154 S C -1.817 172.704 174.600 -0.131 0.000 1.099 154 S CA -0.552 57.658 58.200 0.017 0.000 0.913 154 S CB 1.637 64.906 63.200 0.114 0.000 1.085 154 S HN 0.497 nan 8.310 nan 0.000 0.480 155 F N 2.056 121.766 119.950 -0.400 0.000 2.529 155 F HA 0.480 5.006 4.527 -0.001 0.000 0.320 155 F C -0.764 174.641 175.800 -0.659 0.000 1.118 155 F CA -0.710 57.022 58.000 -0.448 0.000 0.915 155 F CB 1.393 40.109 39.000 -0.473 0.000 1.161 155 F HN 0.590 nan 8.300 nan 0.000 0.445 156 Y N 4.701 124.779 120.300 -0.370 0.000 2.328 156 Y HA 0.490 5.040 4.550 0.000 0.000 0.333 156 Y C -1.717 174.174 175.900 -0.015 0.000 0.958 156 Y CA -1.496 56.492 58.100 -0.186 0.000 1.167 156 Y CB 0.638 39.094 38.460 -0.007 0.000 1.151 156 Y HN 0.545 nan 8.280 nan 0.000 0.470 157 Y N 5.278 125.204 120.300 -0.623 0.000 2.341 157 Y HA 0.288 4.837 4.550 -0.001 0.000 0.337 157 Y C 0.143 175.518 175.900 -0.876 0.000 1.014 157 Y CA -1.207 56.420 58.100 -0.788 0.000 1.111 157 Y CB 1.555 39.449 38.460 -0.945 0.000 1.194 157 Y HN 0.609 nan 8.280 nan 0.000 0.462 158 N N 1.959 120.402 118.700 -0.429 0.000 2.489 158 N HA 0.303 5.043 4.740 -0.001 0.000 0.284 158 N C -0.943 174.608 175.510 0.068 0.000 1.158 158 N CA -0.771 52.142 53.050 -0.229 0.000 0.965 158 N CB 0.896 39.350 38.487 -0.055 0.000 1.195 158 N HN 0.564 nan 8.380 nan 0.000 0.506 159 R N 0.717 121.273 120.500 0.094 0.000 2.491 159 R HA 0.111 4.450 4.340 -0.001 0.000 0.283 159 R C -0.487 175.866 176.300 0.088 0.000 1.072 159 R CA -0.291 55.879 56.100 0.116 0.000 1.048 159 R CB 0.082 30.447 30.300 0.108 0.000 0.983 159 R HN 0.510 nan 8.270 nan 0.000 0.450 160 D N 0.306 120.745 120.400 0.065 0.000 2.414 160 D HA 0.105 4.744 4.640 -0.001 0.000 0.242 160 D C -0.798 175.516 176.300 0.025 0.000 1.129 160 D CA 0.656 54.661 54.000 0.008 0.000 0.885 160 D CB 0.789 41.559 40.800 -0.051 0.000 1.198 160 D HN 0.253 nan 8.370 nan 0.000 0.437 161 S N 1.958 117.667 115.700 0.015 0.000 2.619 161 S HA 0.195 4.665 4.470 -0.001 0.000 0.280 161 S C 0.298 174.906 174.600 0.013 0.000 1.150 161 S CA -0.664 57.552 58.200 0.025 0.000 0.978 161 S CB 1.098 64.323 63.200 0.042 0.000 1.041 161 S HN 0.473 nan 8.310 nan 0.000 0.485 162 E N 2.451 122.659 120.200 0.012 0.000 2.435 162 E HA 0.063 4.413 4.350 -0.001 0.000 0.195 162 E C 0.441 177.050 176.600 0.015 0.000 1.029 162 E CA 0.201 56.606 56.400 0.008 0.000 0.865 162 E CB 0.137 29.840 29.700 0.006 0.000 0.833 162 E HN 0.493 nan 8.360 nan 0.000 0.510 163 N N 0.288 119.000 118.700 0.021 0.000 2.203 163 N HA 0.052 4.792 4.740 -0.001 0.000 0.207 163 N C -0.423 175.101 175.510 0.024 0.000 1.130 163 N CA 0.167 53.230 53.050 0.022 0.000 0.861 163 N CB 1.404 39.904 38.487 0.022 0.000 1.005 163 N HN -0.134 nan 8.380 nan 0.000 0.507 164 S N 0.232 115.948 115.700 0.027 0.000 2.537 164 S HA 0.238 4.707 4.470 -0.001 0.000 0.270 164 S C -1.229 173.391 174.600 0.032 0.000 1.142 164 S CA -0.496 57.723 58.200 0.032 0.000 0.870 164 S CB 1.145 64.369 63.200 0.040 0.000 1.112 164 S HN -0.107 nan 8.310 nan 0.000 0.466 165 Q N 2.682 122.502 119.800 0.033 0.000 3.041 165 Q HA 0.263 4.602 4.340 -0.001 0.000 0.372 165 Q C 0.342 176.369 176.000 0.045 0.000 1.241 165 Q CA -0.194 55.629 55.803 0.034 0.000 1.010 165 Q CB -0.013 28.743 28.738 0.030 0.000 1.467 165 Q HN 0.696 nan 8.270 nan 0.000 0.462 166 S N 0.133 115.867 115.700 0.056 0.000 2.617 166 S HA 0.383 4.852 4.470 -0.001 0.000 0.255 166 S C 0.763 175.414 174.600 0.085 0.000 1.318 166 S CA -0.866 57.382 58.200 0.080 0.000 0.978 166 S CB 0.604 63.865 63.200 0.101 0.000 0.961 166 S HN 0.579 nan 8.310 nan 0.000 0.582 167 L N -0.728 120.567 121.223 0.120 0.000 2.380 167 L HA 0.650 4.990 4.340 -0.001 0.000 0.273 167 L C 1.079 178.022 176.870 0.122 0.000 1.138 167 L CA -0.628 54.282 54.840 0.117 0.000 0.832 167 L CB 0.124 42.268 42.059 0.141 0.000 1.124 167 L HN 0.743 nan 8.230 nan 0.000 0.454 168 G N 2.271 111.112 108.800 0.068 0.000 2.511 168 G HA2 0.444 4.404 3.960 -0.001 0.000 0.217 168 G HA3 0.444 4.404 3.960 -0.001 0.000 0.217 168 G C 0.540 175.509 174.900 0.115 0.000 1.133 168 G CA 0.460 45.588 45.100 0.048 0.000 0.792 168 G HN 1.203 nan 8.290 nan 0.000 0.539 169 G N -1.806 107.065 108.800 0.118 0.000 2.322 169 G HA2 0.472 4.432 3.960 -0.001 0.000 0.295 169 G HA3 0.472 4.432 3.960 -0.001 0.000 0.295 169 G C -2.096 172.894 174.900 0.150 0.000 1.369 169 G CA -0.476 44.698 45.100 0.122 0.000 0.821 169 G HN 0.332 nan 8.290 nan 0.000 0.536 170 Q N -0.385 119.497 119.800 0.136 0.000 2.295 170 Q HA 0.560 4.899 4.340 -0.001 0.000 0.268 170 Q C -1.848 174.058 176.000 -0.157 0.000 1.010 170 Q CA -0.797 55.019 55.803 0.022 0.000 0.856 170 Q CB 2.655 31.437 28.738 0.075 0.000 1.349 170 Q HN 0.777 nan 8.270 nan 0.000 0.412 171 I N 3.688 124.045 120.570 -0.355 0.000 2.377 171 I HA 0.473 4.643 4.170 -0.001 0.000 0.293 171 I C -1.273 174.643 176.117 -0.335 0.000 0.987 171 I CA -0.831 60.097 61.300 -0.620 0.000 1.185 171 I CB 1.433 38.751 38.000 -1.138 0.000 1.341 171 I HN 0.413 nan 8.210 nan 0.000 0.455 172 V N 8.221 128.024 119.914 -0.185 0.000 2.357 172 V HA 0.339 4.459 4.120 -0.001 0.000 0.284 172 V C 0.043 176.137 176.094 -0.000 0.000 1.018 172 V CA -0.616 61.663 62.300 -0.037 0.000 0.841 172 V CB 1.287 33.168 31.823 0.098 0.000 0.991 172 V HN 0.558 nan 8.190 nan 0.000 0.437 173 L N 4.780 126.007 121.223 0.007 0.000 2.281 173 L HA 0.630 4.970 4.340 -0.001 0.000 0.285 173 L C 1.315 178.295 176.870 0.183 0.000 1.074 173 L CA 0.608 55.530 54.840 0.137 0.000 0.817 173 L CB 0.829 42.955 42.059 0.113 0.000 1.168 173 L HN 0.954 nan 8.230 nan 0.000 0.434 174 G N 2.016 110.977 108.800 0.268 0.000 2.176 174 G HA2 -0.078 3.882 3.960 -0.001 0.000 0.232 174 G HA3 -0.078 3.882 3.960 -0.001 0.000 0.232 174 G C 0.248 175.238 174.900 0.151 0.000 0.986 174 G CA -0.149 45.076 45.100 0.209 0.000 0.643 174 G HN 1.187 nan 8.290 nan 0.000 0.522 175 G N -1.624 107.262 108.800 0.143 0.000 2.474 175 G HA2 0.704 4.664 3.960 -0.001 0.000 0.234 175 G HA3 0.704 4.664 3.960 -0.001 0.000 0.234 175 G C -0.957 174.044 174.900 0.168 0.000 1.204 175 G CA 0.801 45.980 45.100 0.131 0.000 0.939 175 G HN 1.216 nan 8.290 nan 0.000 0.491 176 S N -0.450 115.388 115.700 0.231 0.000 2.588 176 S HA 0.626 5.095 4.470 -0.001 0.000 0.275 176 S C -2.020 172.783 174.600 0.338 0.000 1.130 176 S CA -0.511 57.920 58.200 0.384 0.000 0.855 176 S CB 2.171 65.660 63.200 0.482 0.000 1.116 176 S HN 0.654 nan 8.310 nan 0.000 0.472 177 D N 1.557 122.185 120.400 0.379 0.000 2.441 177 D HA 0.424 5.063 4.640 -0.001 0.000 0.231 177 D C -1.843 174.387 176.300 -0.115 0.000 1.073 177 D CA -2.275 51.821 54.000 0.159 0.000 0.850 177 D CB 1.524 42.463 40.800 0.231 0.000 1.062 177 D HN 0.023 nan 8.370 nan 0.000 0.524 178 P HA -0.135 nan 4.420 nan 0.000 0.221 178 P C 1.278 178.135 177.300 -0.738 0.000 1.145 178 P CA 0.689 63.274 63.100 -0.857 0.000 0.795 178 P CB 0.411 31.807 31.700 -0.507 0.000 0.775 179 Q N -0.812 118.682 119.800 -0.509 0.000 2.248 179 Q HA -0.186 4.153 4.340 -0.001 0.000 0.208 179 Q C 1.012 176.550 176.000 -0.770 0.000 0.984 179 Q CA 1.562 57.005 55.803 -0.601 0.000 0.875 179 Q CB -0.757 27.602 28.738 -0.633 0.000 0.910 179 Q HN 0.610 nan 8.270 nan 0.000 0.433 180 H N -1.854 116.980 119.070 -0.394 0.000 2.592 180 H HA 0.152 4.708 4.556 -0.000 0.000 0.279 180 H C -0.615 174.597 175.328 -0.194 0.000 1.089 180 H CA -0.372 55.450 56.048 -0.377 0.000 1.150 180 H CB 0.292 29.739 29.762 -0.525 0.000 1.575 180 H HN 0.162 nan 8.280 nan 0.000 0.547 181 Y N -1.187 118.893 120.300 -0.367 0.000 2.644 181 Y HA 0.523 5.073 4.550 -0.000 0.000 0.338 181 Y C -0.959 174.783 175.900 -0.263 0.000 1.119 181 Y CA -1.737 56.178 58.100 -0.308 0.000 1.060 181 Y CB 1.218 39.372 38.460 -0.510 0.000 1.294 181 Y HN 0.045 nan 8.280 nan 0.000 0.472 182 E N 0.908 121.083 120.200 -0.041 0.000 2.277 182 E HA 0.655 5.004 4.350 -0.001 0.000 0.266 182 E C 0.245 176.836 176.600 -0.015 0.000 0.901 182 E CA -0.829 55.509 56.400 -0.103 0.000 0.782 182 E CB 2.125 31.775 29.700 -0.083 0.000 1.228 182 E HN 1.416 nan 8.360 nan 0.000 0.424 183 G N 2.188 110.958 108.800 -0.049 0.000 2.528 183 G HA2 -0.293 3.666 3.960 -0.001 0.000 0.262 183 G HA3 -0.293 3.666 3.960 -0.001 0.000 0.262 183 G C -0.761 174.142 174.900 0.006 0.000 1.200 183 G CA 0.133 45.221 45.100 -0.019 0.000 0.951 183 G HN 0.776 nan 8.290 nan 0.000 0.566 184 N N -0.953 117.739 118.700 -0.013 0.000 2.240 184 N HA 0.621 5.360 4.740 -0.001 0.000 0.302 184 N C -0.584 174.869 175.510 -0.094 0.000 1.106 184 N CA -0.756 52.286 53.050 -0.014 0.000 0.778 184 N CB 1.468 39.998 38.487 0.073 0.000 1.431 184 N HN 0.413 nan 8.380 nan 0.000 0.479 185 F N 0.740 120.654 119.950 -0.060 0.000 2.518 185 F HA 0.094 4.620 4.527 -0.001 0.000 0.359 185 F C 0.814 176.504 175.800 -0.183 0.000 1.118 185 F CA 0.381 58.225 58.000 -0.259 0.000 1.287 185 F CB 0.356 38.989 39.000 -0.610 0.000 1.132 185 F HN 0.481 nan 8.300 nan 0.000 0.587 186 H N 2.656 121.698 119.070 -0.047 0.000 2.489 186 H HA 0.433 4.988 4.556 -0.001 0.000 0.343 186 H C -1.600 173.651 175.328 -0.128 0.000 1.086 186 H CA -0.790 55.266 56.048 0.012 0.000 1.198 186 H CB 0.771 30.613 29.762 0.133 0.000 1.490 186 H HN 0.452 nan 8.280 nan 0.000 0.504 187 Y N 3.916 123.941 120.300 -0.457 0.000 2.420 187 Y HA 0.428 4.977 4.550 -0.001 0.000 0.334 187 Y C -0.430 175.276 175.900 -0.323 0.000 1.094 187 Y CA -0.944 56.964 58.100 -0.321 0.000 1.126 187 Y CB 1.216 39.524 38.460 -0.253 0.000 1.217 187 Y HN 0.485 nan 8.280 nan 0.000 0.462 188 I N 2.002 122.568 120.570 -0.007 0.000 2.406 188 I HA 0.274 4.444 4.170 -0.001 0.000 0.290 188 I C -0.502 175.635 176.117 0.033 0.000 0.999 188 I CA -0.538 60.786 61.300 0.040 0.000 1.124 188 I CB 1.335 39.389 38.000 0.090 0.000 1.289 188 I HN 0.572 nan 8.210 nan 0.000 0.441 189 N N 5.164 123.884 118.700 0.034 0.000 2.508 189 N HA 0.366 5.105 4.740 -0.001 0.000 0.264 189 N C -0.733 174.798 175.510 0.035 0.000 1.216 189 N CA -0.637 52.428 53.050 0.025 0.000 0.943 189 N CB 0.698 39.190 38.487 0.009 0.000 1.113 189 N HN 0.395 nan 8.380 nan 0.000 0.447 190 L N 2.412 123.655 121.223 0.033 0.000 2.426 190 L HA 0.057 4.397 4.340 -0.001 0.000 0.271 190 L C 1.594 178.453 176.870 -0.017 0.000 1.169 190 L CA -0.107 54.744 54.840 0.018 0.000 0.836 190 L CB 0.549 42.587 42.059 -0.035 0.000 1.112 190 L HN 0.650 nan 8.230 nan 0.000 0.465 191 I N 1.496 122.057 120.570 -0.016 0.000 2.264 191 I HA -0.227 3.942 4.170 -0.001 0.000 0.248 191 I C 0.875 176.954 176.117 -0.063 0.000 1.111 191 I CA 1.527 62.811 61.300 -0.028 0.000 1.382 191 I CB -0.245 37.745 38.000 -0.016 0.000 1.060 191 I HN 0.657 nan 8.210 nan 0.000 0.418 192 K N -0.649 119.684 120.400 -0.111 0.000 2.562 192 K HA 0.269 4.588 4.320 -0.001 0.000 0.267 192 K C -0.508 175.914 176.600 -0.297 0.000 0.938 192 K CA -0.710 55.479 56.287 -0.163 0.000 0.840 192 K CB 1.316 33.729 32.500 -0.145 0.000 1.390 192 K HN -0.252 nan 8.250 nan 0.000 0.428 193 T N 0.285 114.634 114.554 -0.341 0.000 2.939 193 T HA 0.313 4.662 4.350 -0.001 0.000 0.319 193 T C 1.168 175.392 174.700 -0.793 0.000 1.082 193 T CA 2.303 64.034 62.100 -0.614 0.000 1.133 193 T CB -0.232 68.397 68.868 -0.397 0.000 1.019 193 T HN 1.058 nan 8.240 nan 0.000 0.548 194 G N 2.475 110.336 108.800 -1.565 0.000 2.391 194 G HA2 -0.129 3.831 3.960 -0.001 0.000 0.204 194 G HA3 -0.129 3.831 3.960 -0.001 0.000 0.204 194 G C -0.174 174.310 174.900 -0.693 0.000 1.012 194 G CA -0.057 44.428 45.100 -1.025 0.000 0.651 194 G HN 1.251 nan 8.290 nan 0.000 0.494 195 V N -1.313 118.242 119.914 -0.599 0.000 2.841 195 V HA 0.617 4.736 4.120 -0.001 0.000 0.310 195 V C -0.343 175.677 176.094 -0.123 0.000 1.090 195 V CA -1.000 61.186 62.300 -0.189 0.000 0.930 195 V CB 1.686 33.474 31.823 -0.058 0.000 1.014 195 V HN 0.315 nan 8.190 nan 0.000 0.425 196 W N 2.594 124.048 121.300 0.257 0.000 1.564 196 W HA 0.478 5.137 4.660 -0.001 0.000 0.480 196 W C 0.524 177.131 176.519 0.148 0.000 0.699 196 W CA 0.178 57.676 57.345 0.255 0.000 1.985 196 W CB 0.167 29.786 29.460 0.265 0.000 1.738 196 W HN 0.593 nan 8.180 nan 0.000 0.218 197 Q N 2.966 122.918 119.800 0.252 0.000 2.305 197 Q HA 0.532 4.872 4.340 -0.001 0.000 0.271 197 Q C -0.589 175.473 176.000 0.104 0.000 1.046 197 Q CA -0.752 55.144 55.803 0.154 0.000 0.798 197 Q CB 1.880 30.674 28.738 0.093 0.000 1.286 197 Q HN 0.460 nan 8.270 nan 0.000 0.435 198 I N -0.665 119.958 120.570 0.089 0.000 2.957 198 I HA 0.581 4.750 4.170 -0.001 0.000 0.310 198 I C -0.697 175.447 176.117 0.045 0.000 1.063 198 I CA -1.256 60.081 61.300 0.062 0.000 1.033 198 I CB 1.979 40.017 38.000 0.064 0.000 1.230 198 I HN 0.480 nan 8.210 nan 0.000 0.447 199 Q N 2.991 122.813 119.800 0.038 0.000 2.314 199 Q HA 0.418 4.758 4.340 -0.001 0.000 0.258 199 Q C -0.971 175.042 176.000 0.022 0.000 0.954 199 Q CA 0.218 56.038 55.803 0.029 0.000 0.890 199 Q CB 1.153 29.904 28.738 0.022 0.000 1.210 199 Q HN 0.750 nan 8.270 nan 0.000 0.410 200 M N 3.679 123.280 119.600 0.003 0.000 2.311 200 M HA 0.358 4.838 4.480 -0.001 0.000 0.325 200 M C -0.643 175.629 176.300 -0.047 0.000 1.061 200 M CA -0.133 55.154 55.300 -0.023 0.000 0.957 200 M CB 1.167 33.715 32.600 -0.086 0.000 1.646 200 M HN 0.614 nan 8.290 nan 0.000 0.434 201 K N 2.660 123.015 120.400 -0.076 0.000 2.397 201 K HA 0.496 4.816 4.320 -0.001 0.000 0.202 201 K C -0.207 176.291 176.600 -0.171 0.000 1.022 201 K CA -0.140 56.040 56.287 -0.178 0.000 1.141 201 K CB 0.824 33.088 32.500 -0.393 0.000 0.857 201 K HN 0.855 nan 8.250 nan 0.000 0.514 202 G N 0.103 108.847 108.800 -0.095 0.000 2.322 202 G HA2 0.150 4.110 3.960 -0.001 0.000 0.289 202 G HA3 0.150 4.110 3.960 -0.001 0.000 0.289 202 G C -1.754 173.067 174.900 -0.132 0.000 1.687 202 G CA -0.965 44.085 45.100 -0.083 0.000 0.944 202 G HN -0.098 nan 8.290 nan 0.000 0.718 203 V N 1.682 121.466 119.914 -0.217 0.000 2.376 203 V HA 0.707 4.826 4.120 -0.001 0.000 0.287 203 V C 0.396 176.325 176.094 -0.274 0.000 1.015 203 V CA -0.413 61.658 62.300 -0.383 0.000 0.834 203 V CB 1.318 32.761 31.823 -0.632 0.000 1.001 203 V HN 1.222 nan 8.190 nan 0.000 0.428 204 S N 3.823 119.365 115.700 -0.262 0.000 2.565 204 S HA 0.779 5.249 4.470 -0.001 0.000 0.290 204 S C -0.579 173.906 174.600 -0.192 0.000 1.150 204 S CA -0.834 57.265 58.200 -0.170 0.000 1.058 204 S CB 2.118 65.256 63.200 -0.103 0.000 1.032 204 S HN 0.354 nan 8.310 nan 0.000 0.510 205 V N 2.931 122.769 119.914 -0.126 0.000 2.284 205 V HA 0.649 4.769 4.120 -0.001 0.000 0.274 205 V C 1.143 177.205 176.094 -0.053 0.000 1.023 205 V CA 0.569 62.809 62.300 -0.101 0.000 0.808 205 V CB -0.200 31.570 31.823 -0.087 0.000 1.035 205 V HN 1.439 nan 8.190 nan 0.000 0.445 206 G N 5.370 114.147 108.800 -0.038 0.000 2.557 206 G HA2 -0.276 3.684 3.960 -0.001 0.000 0.292 206 G HA3 -0.276 3.684 3.960 -0.001 0.000 0.292 206 G C 0.477 175.363 174.900 -0.024 0.000 1.162 206 G CA 0.326 45.416 45.100 -0.017 0.000 0.964 206 G HN 1.517 nan 8.290 nan 0.000 0.541 207 S N 0.206 115.895 115.700 -0.019 0.000 2.514 207 S HA 0.671 5.141 4.470 -0.001 0.000 0.179 207 S C -0.223 174.366 174.600 -0.018 0.000 1.409 207 S CA 0.887 59.077 58.200 -0.017 0.000 1.138 207 S CB 0.216 63.409 63.200 -0.011 0.000 1.217 207 S HN 2.311 nan 8.310 nan 0.000 0.493 208 S N -0.694 114.991 115.700 -0.025 0.000 2.635 208 S HA 0.131 4.600 4.470 -0.001 0.000 0.327 208 S C -0.563 174.017 174.600 -0.034 0.000 0.917 208 S CA -0.918 57.268 58.200 -0.023 0.000 0.827 208 S CB -0.483 62.707 63.200 -0.018 0.000 1.065 208 S HN 0.284 nan 8.310 nan 0.000 0.474 209 T N 3.823 118.360 114.554 -0.028 0.000 3.826 209 T HA 0.219 4.568 4.350 -0.001 0.000 0.239 209 T C 1.308 175.990 174.700 -0.031 0.000 1.007 209 T CA -0.019 62.059 62.100 -0.036 0.000 1.171 209 T CB -1.068 67.787 68.868 -0.021 0.000 1.153 209 T HN 0.833 nan 8.240 nan 0.000 0.854 210 L N 0.209 121.411 121.223 -0.035 0.000 2.592 210 L HA 0.539 4.879 4.340 -0.001 0.000 0.227 210 L C 0.042 176.910 176.870 -0.003 0.000 1.127 210 L CA 0.479 55.308 54.840 -0.018 0.000 0.884 210 L CB -0.477 41.572 42.059 -0.017 0.000 1.065 210 L HN 0.308 nan 8.230 nan 0.000 0.457 211 L N -1.257 119.959 121.223 -0.012 0.000 2.371 211 L HA 0.393 4.733 4.340 -0.001 0.000 0.262 211 L C 0.357 177.235 176.870 0.013 0.000 1.006 211 L CA -1.034 53.827 54.840 0.036 0.000 0.818 211 L CB 1.984 44.099 42.059 0.093 0.000 1.354 211 L HN 0.050 nan 8.230 nan 0.000 0.415 212 c N 1.579 120.224 118.600 0.075 0.000 4.268 212 c HA -0.155 4.415 4.570 -0.001 0.000 0.299 212 c C 0.807 174.896 174.090 -0.002 0.000 1.429 212 c CA 0.029 56.389 56.329 0.053 0.000 2.018 212 c CB -2.348 40.156 42.510 -0.009 0.000 1.277 212 c HN 0.895 nan 8.230 nan 0.000 0.767 213 E N 0.977 121.179 120.200 0.003 0.000 2.392 213 E HA 0.405 4.755 4.350 -0.001 0.000 0.259 213 E C 0.950 177.549 176.600 -0.001 0.000 1.108 213 E CA 0.478 56.871 56.400 -0.011 0.000 0.916 213 E CB 0.204 29.900 29.700 -0.007 0.000 0.989 213 E HN 0.472 nan 8.360 nan 0.000 0.432 214 D N -0.129 120.263 120.400 -0.012 0.000 3.079 214 D HA -0.186 4.454 4.640 -0.001 0.000 0.214 214 D C 0.519 176.819 176.300 -0.000 0.000 1.145 214 D CA 1.545 55.542 54.000 -0.005 0.000 0.958 214 D CB -1.732 39.073 40.800 0.008 0.000 1.117 214 D HN 0.894 nan 8.370 nan 0.000 0.416 215 G N -0.602 108.192 108.800 -0.010 0.000 2.819 215 G HA2 0.059 4.019 3.960 -0.001 0.000 0.682 215 G HA3 0.059 4.019 3.960 -0.001 0.000 0.682 215 G C 0.298 175.220 174.900 0.037 0.000 1.481 215 G CA 0.307 45.404 45.100 -0.004 0.000 0.904 215 G HN 1.413 nan 8.290 nan 0.000 0.563 216 c N -0.642 117.986 118.600 0.047 0.000 3.284 216 c HA 0.827 5.397 4.570 -0.001 0.000 0.348 216 c C -0.624 173.528 174.090 0.103 0.000 1.448 216 c CA -1.400 54.996 56.329 0.112 0.000 1.223 216 c CB 0.793 43.439 42.510 0.226 0.000 1.588 216 c HN 1.212 nan 8.230 nan 0.000 0.451 217 L N 1.751 123.069 121.223 0.157 0.000 2.360 217 L HA 0.781 5.120 4.340 -0.001 0.000 0.271 217 L C 0.544 177.520 176.870 0.176 0.000 1.057 217 L CA -0.158 54.760 54.840 0.130 0.000 0.803 217 L CB 1.201 43.328 42.059 0.113 0.000 1.207 217 L HN 1.176 nan 8.230 nan 0.000 0.445 218 A N 2.810 125.695 122.820 0.108 0.000 2.411 218 A HA 0.615 4.934 4.320 -0.001 0.000 0.285 218 A C -1.100 176.534 177.584 0.084 0.000 1.129 218 A CA -0.500 51.593 52.037 0.093 0.000 0.736 218 A CB 0.836 19.814 19.000 -0.037 0.000 1.186 218 A HN 0.562 nan 8.150 nan 0.000 0.445 219 L N 3.276 124.568 121.223 0.114 0.000 2.380 219 L HA 0.505 4.845 4.340 -0.001 0.000 0.273 219 L C -0.386 176.545 176.870 0.101 0.000 1.138 219 L CA 0.280 55.200 54.840 0.133 0.000 0.832 219 L CB 1.352 43.493 42.059 0.137 0.000 1.124 219 L HN 0.416 nan 8.230 nan 0.000 0.454 220 V N 4.798 124.809 119.914 0.161 0.000 2.304 220 V HA 0.299 4.418 4.120 -0.001 0.000 0.269 220 V C -0.564 175.616 176.094 0.143 0.000 1.036 220 V CA -0.517 61.863 62.300 0.133 0.000 0.840 220 V CB 0.838 32.769 31.823 0.179 0.000 1.036 220 V HN 0.690 nan 8.190 nan 0.000 0.466 221 D N 3.432 123.870 120.400 0.063 0.000 2.461 221 D HA 0.204 4.844 4.640 -0.001 0.000 0.240 221 D C 1.340 177.611 176.300 -0.047 0.000 1.094 221 D CA -0.168 53.842 54.000 0.015 0.000 0.868 221 D CB 1.938 42.775 40.800 0.061 0.000 1.062 221 D HN 0.587 nan 8.370 nan 0.000 0.530 222 T N -0.215 114.206 114.554 -0.221 0.000 3.072 222 T HA 0.046 4.395 4.350 -0.001 0.000 0.266 222 T C 1.560 176.259 174.700 -0.001 0.000 1.127 222 T CA 0.526 62.450 62.100 -0.292 0.000 1.107 222 T CB 0.132 68.356 68.868 -1.073 0.000 0.910 222 T HN 0.295 nan 8.240 nan 0.000 0.513 223 G N 0.379 109.161 108.800 -0.029 0.000 3.189 223 G HA2 0.566 4.525 3.960 -0.001 0.000 0.225 223 G HA3 0.566 4.525 3.960 -0.001 0.000 0.225 223 G C 0.294 175.188 174.900 -0.011 0.000 1.159 223 G CA -0.008 45.081 45.100 -0.019 0.000 0.763 223 G HN 0.799 nan 8.290 nan 0.000 0.549 224 A N -0.221 122.612 122.820 0.022 0.000 2.330 224 A HA 0.666 4.986 4.320 -0.001 0.000 0.327 224 A C 1.221 178.781 177.584 -0.040 0.000 1.155 224 A CA -0.202 51.837 52.037 0.002 0.000 0.803 224 A CB 1.371 20.400 19.000 0.048 0.000 1.208 224 A HN 0.066 nan 8.150 nan 0.000 0.477 225 S N 0.473 116.035 115.700 -0.229 0.000 2.402 225 S HA 0.003 4.472 4.470 -0.001 0.000 0.229 225 S C 0.121 174.495 174.600 -0.377 0.000 1.021 225 S CA 1.386 59.303 58.200 -0.471 0.000 0.974 225 S CB -0.356 62.200 63.200 -1.075 0.000 0.800 225 S HN 0.693 nan 8.310 nan 0.000 0.484 226 Y N -0.872 119.494 120.300 0.109 0.000 2.662 226 Y HA 0.560 5.110 4.550 -0.001 0.000 0.335 226 Y C -0.164 175.821 175.900 0.142 0.000 1.066 226 Y CA -1.490 56.686 58.100 0.126 0.000 1.116 226 Y CB 0.859 39.364 38.460 0.075 0.000 1.308 226 Y HN -0.126 nan 8.280 nan 0.000 0.502 227 I N 2.177 122.964 120.570 0.362 0.000 2.396 227 I HA 0.157 4.326 4.170 -0.001 0.000 0.289 227 I C -0.215 176.092 176.117 0.316 0.000 1.056 227 I CA 0.162 61.631 61.300 0.281 0.000 1.365 227 I CB 0.511 38.679 38.000 0.281 0.000 1.407 227 I HN 0.550 nan 8.210 nan 0.000 0.509 228 S N 4.614 120.470 115.700 0.260 0.000 2.537 228 S HA 0.906 5.375 4.470 -0.001 0.000 0.301 228 S C -0.223 174.371 174.600 -0.009 0.000 1.092 228 S CA -0.677 57.618 58.200 0.157 0.000 1.048 228 S CB 2.105 65.384 63.200 0.131 0.000 1.053 228 S HN 0.713 nan 8.310 nan 0.000 0.501 229 G N 0.577 109.154 108.800 -0.371 0.000 2.818 229 G HA2 0.629 4.589 3.960 -0.001 0.000 0.286 229 G HA3 0.629 4.589 3.960 -0.001 0.000 0.286 229 G C -0.322 174.217 174.900 -0.602 0.000 1.364 229 G CA -0.540 43.893 45.100 -1.111 0.000 0.938 229 G HN 1.237 nan 8.290 nan 0.000 0.490 230 S N -1.082 114.252 115.700 -0.611 0.000 2.589 230 S HA 0.190 4.660 4.470 -0.001 0.000 0.265 230 S C 1.454 175.936 174.600 -0.197 0.000 1.342 230 S CA 0.814 58.843 58.200 -0.286 0.000 1.005 230 S CB 0.966 64.039 63.200 -0.212 0.000 0.909 230 S HN 0.513 nan 8.310 nan 0.000 0.555 231 T N 2.094 116.592 114.554 -0.093 0.000 2.684 231 T HA -0.165 4.184 4.350 -0.001 0.000 0.267 231 T C 2.280 176.958 174.700 -0.036 0.000 1.036 231 T CA 2.108 64.186 62.100 -0.036 0.000 1.148 231 T CB -0.900 67.967 68.868 -0.002 0.000 0.863 231 T HN 0.928 nan 8.240 nan 0.000 0.436 232 S N 1.127 116.802 115.700 -0.042 0.000 2.356 232 S HA -0.116 4.354 4.470 -0.001 0.000 0.223 232 S C 2.331 176.907 174.600 -0.040 0.000 1.032 232 S CA 1.665 59.849 58.200 -0.025 0.000 1.005 232 S CB -0.695 62.497 63.200 -0.013 0.000 0.867 232 S HN 0.357 nan 8.310 nan 0.000 0.449 233 S N 1.978 117.628 115.700 -0.083 0.000 2.359 233 S HA -0.037 4.433 4.470 -0.001 0.000 0.222 233 S C 1.851 176.405 174.600 -0.076 0.000 1.038 233 S CA 1.582 59.739 58.200 -0.072 0.000 1.051 233 S CB -0.559 62.494 63.200 -0.245 0.000 0.944 233 S HN 0.461 nan 8.310 nan 0.000 0.433 234 I N 1.813 122.284 120.570 -0.164 0.000 2.361 234 I HA -0.109 4.060 4.170 -0.001 0.000 0.251 234 I C 2.355 178.368 176.117 -0.174 0.000 1.133 234 I CA 1.110 62.317 61.300 -0.154 0.000 1.413 234 I CB -1.464 36.448 38.000 -0.147 0.000 1.073 234 I HN 0.379 nan 8.210 nan 0.000 0.424 235 E N 0.561 120.712 120.200 -0.082 0.000 2.085 235 E HA -0.279 4.071 4.350 -0.001 0.000 0.194 235 E C 2.205 178.767 176.600 -0.063 0.000 0.994 235 E CA 1.468 57.844 56.400 -0.039 0.000 0.801 235 E CB -0.030 29.685 29.700 0.026 0.000 0.743 235 E HN 0.391 nan 8.360 nan 0.000 0.453 236 K N 0.677 121.052 120.400 -0.041 0.000 2.167 236 K HA -0.051 4.268 4.320 -0.001 0.000 0.203 236 K C 2.211 178.786 176.600 -0.042 0.000 1.052 236 K CA 0.319 56.591 56.287 -0.024 0.000 0.956 236 K CB 0.033 32.536 32.500 0.004 0.000 0.735 236 K HN 0.106 nan 8.250 nan 0.000 0.451 237 L N 0.673 121.864 121.223 -0.053 0.000 2.046 237 L HA -0.190 4.150 4.340 -0.001 0.000 0.208 237 L C 2.157 178.944 176.870 -0.138 0.000 1.077 237 L CA 1.334 56.133 54.840 -0.069 0.000 0.747 237 L CB -0.179 41.863 42.059 -0.029 0.000 0.896 237 L HN 0.375 nan 8.230 nan 0.000 0.432 238 M N -0.845 118.613 119.600 -0.237 0.000 2.254 238 M HA -0.188 4.291 4.480 -0.001 0.000 0.265 238 M C 1.992 178.213 176.300 -0.131 0.000 1.066 238 M CA 1.264 56.387 55.300 -0.294 0.000 1.123 238 M CB -1.095 31.077 32.600 -0.713 0.000 1.388 238 M HN 0.320 nan 8.290 nan 0.000 0.425 239 E N 0.474 120.623 120.200 -0.085 0.000 2.077 239 E HA -0.156 4.194 4.350 -0.001 0.000 0.193 239 E C 1.939 178.525 176.600 -0.024 0.000 0.989 239 E CA 1.397 57.779 56.400 -0.030 0.000 0.800 239 E CB 0.114 29.806 29.700 -0.015 0.000 0.746 239 E HN 0.424 nan 8.360 nan 0.000 0.452 240 A N 0.738 123.537 122.820 -0.034 0.000 2.019 240 A HA -0.106 4.214 4.320 -0.001 0.000 0.219 240 A C 2.052 179.626 177.584 -0.016 0.000 1.164 240 A CA 0.933 52.955 52.037 -0.025 0.000 0.644 240 A CB -0.361 18.619 19.000 -0.033 0.000 0.805 240 A HN 0.313 nan 8.150 nan 0.000 0.449 241 L N -1.625 119.584 121.223 -0.023 0.000 2.567 241 L HA 0.202 4.542 4.340 -0.001 0.000 0.225 241 L C 1.726 178.610 176.870 0.023 0.000 1.119 241 L CA 0.505 55.350 54.840 0.010 0.000 0.871 241 L CB -0.163 41.903 42.059 0.011 0.000 1.036 241 L HN 0.559 nan 8.230 nan 0.000 0.459 242 G N 0.411 109.218 108.800 0.012 0.000 2.162 242 G HA2 -0.298 3.662 3.960 -0.001 0.000 0.260 242 G HA3 -0.298 3.662 3.960 -0.001 0.000 0.260 242 G C 0.424 175.345 174.900 0.036 0.000 0.976 242 G CA 0.159 45.273 45.100 0.023 0.000 0.655 242 G HN 0.503 nan 8.290 nan 0.000 0.533 243 A N -0.281 122.558 122.820 0.031 0.000 2.351 243 A HA 0.692 5.011 4.320 -0.001 0.000 0.257 243 A C 0.486 178.154 177.584 0.141 0.000 1.087 243 A CA 0.260 52.340 52.037 0.072 0.000 0.798 243 A CB 0.625 19.649 19.000 0.041 0.000 1.033 243 A HN 0.276 nan 8.150 nan 0.000 0.488 244 K N 1.302 121.818 120.400 0.194 0.000 2.426 244 K HA 0.290 4.609 4.320 -0.001 0.000 0.251 244 K C -0.997 175.680 176.600 0.128 0.000 0.941 244 K CA -1.040 55.357 56.287 0.183 0.000 0.808 244 K CB 1.854 34.399 32.500 0.075 0.000 1.265 244 K HN 0.552 nan 8.250 nan 0.000 0.432 245 K N 3.250 123.618 120.400 -0.054 0.000 2.382 245 K HA 0.009 4.329 4.320 -0.001 0.000 0.286 245 K C 1.109 177.609 176.600 -0.167 0.000 1.062 245 K CA 0.365 56.464 56.287 -0.313 0.000 1.000 245 K CB 0.431 32.710 32.500 -0.368 0.000 0.954 245 K HN 0.577 nan 8.250 nan 0.000 0.470 246 R N 2.897 123.313 120.500 -0.139 0.000 2.234 246 R HA -0.125 4.215 4.340 -0.001 0.000 0.209 246 R C 1.350 177.547 176.300 -0.173 0.000 1.077 246 R CA 1.625 57.665 56.100 -0.100 0.000 0.866 246 R CB -0.010 30.264 30.300 -0.044 0.000 0.764 246 R HN 0.543 nan 8.270 nan 0.000 0.459 247 L N -2.559 118.520 121.223 -0.241 0.000 2.738 247 L HA 0.184 4.523 4.340 -0.001 0.000 0.175 247 L C 1.989 178.530 176.870 -0.548 0.000 1.125 247 L CA -0.057 54.492 54.840 -0.485 0.000 0.857 247 L CB -0.049 41.557 42.059 -0.756 0.000 1.300 247 L HN 0.228 nan 8.230 nan 0.000 0.499 248 F N -0.627 119.272 119.950 -0.085 0.000 2.383 248 F HA 0.163 4.689 4.527 -0.001 0.000 0.287 248 F C 0.660 176.372 175.800 -0.147 0.000 1.069 248 F CA -0.072 57.879 58.000 -0.083 0.000 1.402 248 F CB 0.244 39.230 39.000 -0.024 0.000 1.116 248 F HN -0.053 nan 8.300 nan 0.000 0.549 249 D N -1.857 118.557 120.400 0.023 0.000 2.414 249 D HA 0.223 4.862 4.640 -0.001 0.000 0.241 249 D C -1.152 175.022 176.300 -0.211 0.000 1.008 249 D CA -0.530 53.401 54.000 -0.114 0.000 1.001 249 D CB 1.161 41.966 40.800 0.008 0.000 1.277 249 D HN -0.118 nan 8.370 nan 0.000 0.538 250 Y N -0.125 120.102 120.300 -0.122 0.000 2.299 250 Y HA 0.384 4.934 4.550 -0.001 0.000 0.326 250 Y C 0.665 176.543 175.900 -0.036 0.000 1.164 250 Y CA -0.341 57.712 58.100 -0.079 0.000 1.234 250 Y CB 1.141 39.542 38.460 -0.100 0.000 1.219 250 Y HN -0.000 nan 8.280 nan 0.000 0.497 251 V N 0.981 120.990 119.914 0.158 0.000 3.130 251 V HA 0.919 5.039 4.120 -0.001 0.000 0.310 251 V C -0.828 175.320 176.094 0.090 0.000 1.158 251 V CA -1.181 61.182 62.300 0.104 0.000 1.029 251 V CB 1.418 33.282 31.823 0.069 0.000 1.057 251 V HN 0.600 nan 8.190 nan 0.000 0.436 252 V N -1.262 118.691 119.914 0.065 0.000 3.040 252 V HA 0.659 4.778 4.120 -0.001 0.000 0.312 252 V C -0.291 175.820 176.094 0.029 0.000 1.115 252 V CA -1.188 61.140 62.300 0.047 0.000 0.998 252 V CB 1.745 33.592 31.823 0.041 0.000 1.042 252 V HN 0.968 nan 8.190 nan 0.000 0.433 253 K N 1.100 121.515 120.400 0.025 0.000 2.447 253 K HA 0.187 4.507 4.320 -0.001 0.000 0.281 253 K C 0.841 177.444 176.600 0.005 0.000 1.031 253 K CA 0.130 56.428 56.287 0.018 0.000 1.019 253 K CB 0.638 33.151 32.500 0.022 0.000 0.918 253 K HN 0.859 nan 8.250 nan 0.000 0.476 254 c N 2.385 120.981 118.600 -0.007 0.000 2.411 254 c HA -0.129 4.441 4.570 -0.001 0.000 0.279 254 c C 2.312 176.385 174.090 -0.028 0.000 1.288 254 c CA 0.955 57.253 56.329 -0.052 0.000 1.764 254 c CB -1.112 41.359 42.510 -0.064 0.000 1.974 254 c HN 0.937 nan 8.230 nan 0.000 0.498 255 N N 1.427 120.147 118.700 0.034 0.000 2.381 255 N HA -0.140 4.599 4.740 -0.001 0.000 0.182 255 N C 1.091 176.639 175.510 0.065 0.000 1.025 255 N CA 1.219 54.318 53.050 0.081 0.000 0.888 255 N CB -0.631 37.899 38.487 0.072 0.000 0.965 255 N HN 0.622 nan 8.380 nan 0.000 0.438 256 E N -0.377 119.844 120.200 0.034 0.000 2.479 256 E HA 0.121 4.470 4.350 -0.001 0.000 0.193 256 E C 1.658 178.268 176.600 0.017 0.000 1.049 256 E CA 0.088 56.505 56.400 0.029 0.000 0.870 256 E CB 0.065 29.781 29.700 0.026 0.000 0.944 256 E HN 0.528 nan 8.360 nan 0.000 0.492 257 G N 2.679 111.476 108.800 -0.005 0.000 2.459 257 G HA2 -0.213 3.746 3.960 -0.001 0.000 0.217 257 G HA3 -0.213 3.746 3.960 -0.001 0.000 0.217 257 G C -0.835 174.043 174.900 -0.036 0.000 1.183 257 G CA 0.411 45.483 45.100 -0.046 0.000 0.776 257 G HN 0.207 nan 8.290 nan 0.000 0.552 258 P HA -0.035 nan 4.420 nan 0.000 0.234 258 P C 1.698 179.009 177.300 0.018 0.000 1.162 258 P CA 1.749 64.866 63.100 0.028 0.000 0.759 258 P CB -0.189 31.561 31.700 0.084 0.000 0.813 259 T N -5.074 109.492 114.554 0.019 0.000 3.060 259 T HA 0.135 4.485 4.350 -0.001 0.000 0.249 259 T C 0.696 175.414 174.700 0.029 0.000 1.079 259 T CA -0.072 62.041 62.100 0.023 0.000 1.013 259 T CB -0.458 68.425 68.868 0.025 0.000 0.975 259 T HN -0.067 nan 8.240 nan 0.000 0.518 260 L N 3.181 124.422 121.223 0.030 0.000 2.439 260 L HA 0.364 4.704 4.340 -0.001 0.000 0.269 260 L C -1.811 175.120 176.870 0.102 0.000 1.179 260 L CA -1.856 53.030 54.840 0.077 0.000 0.828 260 L CB 0.178 42.309 42.059 0.120 0.000 1.106 260 L HN 0.161 nan 8.230 nan 0.000 0.467 261 P HA 0.127 nan 4.420 nan 0.000 0.276 261 P C -1.082 176.320 177.300 0.169 0.000 1.244 261 P CA -0.645 62.516 63.100 0.102 0.000 0.801 261 P CB 0.744 32.477 31.700 0.055 0.000 1.006 262 D N 0.939 121.407 120.400 0.113 0.000 2.455 262 D HA 0.156 4.796 4.640 -0.001 0.000 0.241 262 D C 0.377 176.717 176.300 0.067 0.000 1.138 262 D CA 0.565 54.644 54.000 0.133 0.000 0.877 262 D CB 0.291 41.132 40.800 0.069 0.000 1.187 262 D HN 0.239 nan 8.370 nan 0.000 0.451 263 I N 1.242 121.851 120.570 0.065 0.000 2.359 263 I HA 0.183 4.352 4.170 -0.001 0.000 0.294 263 I C 0.256 176.263 176.117 -0.182 0.000 0.987 263 I CA -0.359 60.839 61.300 -0.170 0.000 1.225 263 I CB 1.359 39.161 38.000 -0.330 0.000 1.366 263 I HN 0.033 nan 8.210 nan 0.000 0.466 264 S N 5.677 121.163 115.700 -0.357 0.000 2.594 264 S HA 0.580 5.049 4.470 -0.001 0.000 0.296 264 S C -0.817 173.540 174.600 -0.406 0.000 1.124 264 S CA -0.460 57.608 58.200 -0.219 0.000 1.011 264 S CB 0.795 63.929 63.200 -0.110 0.000 1.016 264 S HN 0.271 nan 8.310 nan 0.000 0.485 265 F N 3.298 123.271 119.950 0.039 0.000 2.361 265 F HA 0.288 4.815 4.527 -0.001 0.000 0.364 265 F C 0.691 176.533 175.800 0.070 0.000 1.120 265 F CA -0.749 57.238 58.000 -0.020 0.000 1.102 265 F CB 0.649 39.616 39.000 -0.056 0.000 1.183 265 F HN 0.544 nan 8.300 nan 0.000 0.476 266 H N 5.733 124.842 119.070 0.064 0.000 2.934 266 H HA 0.426 4.981 4.556 -0.001 0.000 0.273 266 H C -1.073 174.309 175.328 0.090 0.000 1.121 266 H CA -0.097 55.990 56.048 0.066 0.000 1.451 266 H CB 0.173 29.934 29.762 -0.002 0.000 1.469 266 H HN 0.606 nan 8.280 nan 0.000 0.476 267 L N 3.468 124.950 121.223 0.433 0.000 2.376 267 L HA 0.266 4.606 4.340 -0.001 0.000 0.275 267 L C 0.963 178.072 176.870 0.399 0.000 0.987 267 L CA -0.714 54.315 54.840 0.314 0.000 0.828 267 L CB 2.043 44.177 42.059 0.125 0.000 1.249 267 L HN 0.865 nan 8.230 nan 0.000 0.409 268 G N 2.081 111.075 108.800 0.322 0.000 2.390 268 G HA2 -0.096 3.863 3.960 -0.001 0.000 0.299 268 G HA3 -0.096 3.863 3.960 -0.001 0.000 0.299 268 G C 0.993 176.125 174.900 0.387 0.000 1.002 268 G CA 0.881 46.191 45.100 0.350 0.000 0.979 268 G HN 1.379 nan 8.290 nan 0.000 0.513 269 G N -1.753 107.274 108.800 0.378 0.000 2.268 269 G HA2 -0.223 3.737 3.960 -0.001 0.000 0.240 269 G HA3 -0.223 3.737 3.960 -0.001 0.000 0.240 269 G C 0.499 175.401 174.900 0.002 0.000 1.010 269 G CA 1.168 46.446 45.100 0.298 0.000 0.618 269 G HN 1.008 nan 8.290 nan 0.000 0.516 270 K N 1.136 121.465 120.400 -0.119 0.000 2.123 270 K HA 0.691 5.010 4.320 -0.001 0.000 0.248 270 K C -0.129 176.210 176.600 -0.434 0.000 0.969 270 K CA -0.592 55.479 56.287 -0.360 0.000 0.882 270 K CB 1.002 33.213 32.500 -0.482 0.000 1.080 270 K HN 0.162 nan 8.250 nan 0.000 0.441 271 E N 1.929 121.827 120.200 -0.503 0.000 2.134 271 E HA 0.153 4.503 4.350 -0.001 0.000 0.278 271 E C -0.810 175.542 176.600 -0.415 0.000 0.959 271 E CA -0.421 55.762 56.400 -0.362 0.000 0.783 271 E CB 0.838 30.363 29.700 -0.291 0.000 1.095 271 E HN 0.378 nan 8.360 nan 0.000 0.399 272 Y N 1.280 121.519 120.300 -0.102 0.000 2.454 272 Y HA 0.172 4.721 4.550 -0.001 0.000 0.345 272 Y C 0.544 176.573 175.900 0.215 0.000 0.970 272 Y CA -0.281 57.727 58.100 -0.153 0.000 1.204 272 Y CB 1.196 39.403 38.460 -0.420 0.000 1.122 272 Y HN 0.104 nan 8.280 nan 0.000 0.514 273 T N 5.556 120.329 114.554 0.365 0.000 2.749 273 T HA 0.491 4.841 4.350 -0.001 0.000 0.287 273 T C -0.237 174.655 174.700 0.319 0.000 0.970 273 T CA -0.647 61.623 62.100 0.284 0.000 0.980 273 T CB 0.370 69.315 68.868 0.128 0.000 0.924 273 T HN 0.332 nan 8.240 nan 0.000 0.456 274 L N 4.089 125.511 121.223 0.332 0.000 2.295 274 L HA 0.469 4.808 4.340 -0.001 0.000 0.285 274 L C 1.306 178.345 176.870 0.280 0.000 1.035 274 L CA -0.929 54.084 54.840 0.289 0.000 0.806 274 L CB 1.449 43.758 42.059 0.417 0.000 1.214 274 L HN 0.723 nan 8.230 nan 0.000 0.426 275 T N -1.693 112.951 114.554 0.150 0.000 2.788 275 T HA 0.109 4.458 4.350 -0.001 0.000 0.280 275 T C 1.346 175.978 174.700 -0.113 0.000 0.984 275 T CA -0.088 62.056 62.100 0.074 0.000 0.972 275 T CB 1.355 70.224 68.868 0.002 0.000 1.039 275 T HN 0.694 nan 8.240 nan 0.000 0.530 276 S N 0.651 116.158 115.700 -0.322 0.000 2.383 276 S HA -0.121 4.349 4.470 -0.001 0.000 0.229 276 S C 2.418 176.686 174.600 -0.553 0.000 1.030 276 S CA 0.854 58.547 58.200 -0.844 0.000 1.002 276 S CB -1.338 61.596 63.200 -0.443 0.000 0.829 276 S HN 1.066 nan 8.310 nan 0.000 0.467 277 A N 2.336 125.014 122.820 -0.238 0.000 1.940 277 A HA -0.146 4.174 4.320 -0.001 0.000 0.219 277 A C 1.934 179.455 177.584 -0.106 0.000 1.176 277 A CA 1.774 53.741 52.037 -0.116 0.000 0.631 277 A CB -0.780 18.206 19.000 -0.024 0.000 0.814 277 A HN 0.576 nan 8.150 nan 0.000 0.446 278 D N -1.696 118.646 120.400 -0.096 0.000 2.234 278 D HA -0.057 4.582 4.640 -0.001 0.000 0.205 278 D C 1.448 177.767 176.300 0.032 0.000 0.962 278 D CA 1.622 55.616 54.000 -0.010 0.000 0.855 278 D CB -0.203 40.617 40.800 0.033 0.000 0.951 278 D HN 0.850 nan 8.370 nan 0.000 0.500 279 Y N -0.552 119.732 120.300 -0.026 0.000 2.430 279 Y HA 0.317 4.866 4.550 -0.001 0.000 0.248 279 Y C 0.452 176.239 175.900 -0.189 0.000 1.108 279 Y CA -0.685 57.376 58.100 -0.066 0.000 1.264 279 Y CB -0.011 38.469 38.460 0.033 0.000 1.172 279 Y HN -0.203 nan 8.280 nan 0.000 0.520 280 V N 0.570 120.301 119.914 -0.305 0.000 2.483 280 V HA 0.448 4.567 4.120 -0.001 0.000 0.295 280 V C -0.893 175.084 176.094 -0.195 0.000 1.035 280 V CA -1.176 60.981 62.300 -0.238 0.000 0.896 280 V CB 0.918 32.621 31.823 -0.200 0.000 0.986 280 V HN 0.184 nan 8.190 nan 0.000 0.447 281 F N 5.003 124.961 119.950 0.013 0.000 2.600 281 F HA 0.325 4.851 4.527 -0.001 0.000 0.345 281 F C 1.252 176.998 175.800 -0.089 0.000 1.271 281 F CA -0.321 57.676 58.000 -0.005 0.000 1.138 281 F CB 0.635 39.658 39.000 0.040 0.000 1.449 281 F HN 0.510 nan 8.300 nan 0.000 0.645 282 Q N 2.733 122.530 119.800 -0.005 0.000 3.223 282 Q HA -0.069 4.270 4.340 -0.001 0.000 0.299 282 Q C 1.386 177.299 176.000 -0.145 0.000 1.385 282 Q CA 0.109 55.743 55.803 -0.282 0.000 0.942 282 Q CB -0.013 28.331 28.738 -0.657 0.000 1.748 282 Q HN 0.635 nan 8.270 nan 0.000 0.523 283 E N 0.788 120.971 120.200 -0.028 0.000 2.333 283 E HA -0.135 4.215 4.350 -0.001 0.000 0.200 283 E C 0.239 176.837 176.600 -0.004 0.000 1.010 283 E CA 0.644 57.042 56.400 -0.003 0.000 0.841 283 E CB 0.355 30.056 29.700 0.001 0.000 0.757 283 E HN 0.399 nan 8.360 nan 0.000 0.508 284 S N -2.772 112.891 115.700 -0.062 0.000 2.615 284 S HA 0.290 4.759 4.470 -0.001 0.000 0.268 284 S C -1.011 173.521 174.600 -0.112 0.000 1.146 284 S CA -0.790 57.418 58.200 0.014 0.000 0.818 284 S CB -0.169 63.048 63.200 0.029 0.000 1.111 284 S HN 0.081 nan 8.310 nan 0.000 0.465 285 Y N 1.413 121.726 120.300 0.023 0.000 2.588 285 Y HA 0.360 4.909 4.550 -0.001 0.000 0.247 285 Y C 1.249 177.158 175.900 0.016 0.000 1.157 285 Y CA 0.099 58.210 58.100 0.018 0.000 1.215 285 Y CB 0.815 39.282 38.460 0.012 0.000 1.245 285 Y HN 0.771 nan 8.280 nan 0.000 0.534 286 S N -0.332 115.444 115.700 0.125 0.000 2.603 286 S HA 0.042 4.512 4.470 -0.001 0.000 0.268 286 S C 1.381 176.017 174.600 0.059 0.000 1.317 286 S CA 0.002 58.254 58.200 0.086 0.000 1.012 286 S CB 1.401 64.639 63.200 0.063 0.000 0.926 286 S HN 0.326 nan 8.310 nan 0.000 0.539 287 S N 1.110 116.840 115.700 0.051 0.000 2.555 287 S HA 0.020 4.489 4.470 -0.001 0.000 0.230 287 S C 0.871 175.488 174.600 0.029 0.000 0.978 287 S CA 0.361 58.583 58.200 0.037 0.000 0.934 287 S CB -0.475 62.745 63.200 0.033 0.000 0.766 287 S HN 0.803 nan 8.310 nan 0.000 0.533 288 K N 0.407 120.825 120.400 0.030 0.000 2.358 288 K HA 0.293 4.613 4.320 -0.001 0.000 0.197 288 K C 0.055 176.669 176.600 0.023 0.000 1.025 288 K CA 0.137 56.438 56.287 0.024 0.000 1.104 288 K CB 0.425 32.939 32.500 0.024 0.000 0.855 288 K HN 0.121 nan 8.250 nan 0.000 0.531 289 K N 0.785 121.199 120.400 0.024 0.000 2.395 289 K HA 0.459 4.779 4.320 -0.001 0.000 0.247 289 K C -0.640 175.971 176.600 0.017 0.000 0.973 289 K CA -0.673 55.627 56.287 0.020 0.000 0.828 289 K CB 2.096 34.608 32.500 0.020 0.000 1.272 289 K HN -0.086 nan 8.250 nan 0.000 0.439 290 L N 0.482 121.717 121.223 0.020 0.000 2.331 290 L HA 0.546 4.885 4.340 -0.001 0.000 0.275 290 L C -0.528 176.359 176.870 0.027 0.000 1.022 290 L CA -0.933 53.922 54.840 0.024 0.000 0.812 290 L CB 1.774 43.852 42.059 0.030 0.000 1.257 290 L HN 0.480 nan 8.230 nan 0.000 0.435 291 c N 0.459 119.078 118.600 0.032 0.000 2.547 291 c HA 0.603 5.172 4.570 -0.001 0.000 0.313 291 c C 0.500 174.646 174.090 0.094 0.000 1.191 291 c CA -0.685 55.673 56.329 0.049 0.000 1.474 291 c CB 1.870 44.377 42.510 -0.006 0.000 2.081 291 c HN 0.876 nan 8.230 nan 0.000 0.476 292 T N 1.682 116.337 114.554 0.169 0.000 2.874 292 T HA 0.692 5.041 4.350 -0.001 0.000 0.281 292 T C -0.341 174.493 174.700 0.222 0.000 0.994 292 T CA -0.574 61.658 62.100 0.220 0.000 1.015 292 T CB 0.615 69.671 68.868 0.313 0.000 1.028 292 T HN 0.493 nan 8.240 nan 0.000 0.523 293 L N 0.712 122.022 121.223 0.145 0.000 2.334 293 L HA 0.612 4.952 4.340 -0.001 0.000 0.270 293 L C 0.911 177.754 176.870 -0.044 0.000 1.018 293 L CA -1.363 53.495 54.840 0.031 0.000 0.811 293 L CB 1.607 43.721 42.059 0.090 0.000 1.271 293 L HN 0.948 nan 8.230 nan 0.000 0.443 294 A N 3.111 125.811 122.820 -0.201 0.000 2.640 294 A HA 0.496 4.815 4.320 -0.001 0.000 0.282 294 A C 0.145 177.841 177.584 0.187 0.000 1.357 294 A CA -0.038 51.952 52.037 -0.078 0.000 0.946 294 A CB -0.594 18.251 19.000 -0.259 0.000 1.065 294 A HN 0.534 nan 8.150 nan 0.000 0.541 295 I N 0.048 120.725 120.570 0.178 0.000 2.499 295 I HA 0.402 4.571 4.170 -0.001 0.000 0.288 295 I C -0.628 175.605 176.117 0.194 0.000 1.048 295 I CA -0.437 60.990 61.300 0.211 0.000 1.062 295 I CB 1.700 39.773 38.000 0.121 0.000 1.238 295 I HN 0.281 nan 8.210 nan 0.000 0.426 296 H N 3.267 122.332 119.070 -0.008 0.000 2.928 296 H HA 0.601 5.156 4.556 -0.001 0.000 0.371 296 H C -0.611 174.745 175.328 0.046 0.000 1.186 296 H CA -1.042 55.012 56.048 0.011 0.000 1.134 296 H CB 2.529 32.259 29.762 -0.054 0.000 1.824 296 H HN 0.683 nan 8.280 nan 0.000 0.554 297 A N 2.152 125.068 122.820 0.160 0.000 2.366 297 A HA 0.432 4.751 4.320 -0.001 0.000 0.272 297 A C -0.233 177.402 177.584 0.085 0.000 1.135 297 A CA -0.075 52.004 52.037 0.070 0.000 0.804 297 A CB 0.017 19.064 19.000 0.077 0.000 1.064 297 A HN 0.644 nan 8.150 nan 0.000 0.499 298 M N 2.972 122.585 119.600 0.022 0.000 2.149 298 M HA 0.243 4.722 4.480 -0.001 0.000 0.273 298 M C -1.761 174.535 176.300 -0.007 0.000 0.972 298 M CA -0.265 55.059 55.300 0.041 0.000 0.984 298 M CB 1.636 34.282 32.600 0.077 0.000 1.699 298 M HN 0.626 nan 8.290 nan 0.000 0.462 299 D N 6.296 126.700 120.400 0.006 0.000 2.411 299 D HA 0.338 4.977 4.640 -0.001 0.000 0.225 299 D C -0.303 176.004 176.300 0.012 0.000 1.156 299 D CA 0.175 54.171 54.000 -0.007 0.000 0.874 299 D CB 0.877 41.676 40.800 -0.002 0.000 1.034 299 D HN 0.572 nan 8.370 nan 0.000 0.502 300 I N 4.232 124.808 120.570 0.009 0.000 2.428 300 I HA 0.187 4.356 4.170 -0.001 0.000 0.289 300 I C -1.979 174.151 176.117 0.022 0.000 1.019 300 I CA -1.698 59.618 61.300 0.028 0.000 1.351 300 I CB 1.151 39.174 38.000 0.038 0.000 1.412 300 I HN 0.021 nan 8.210 nan 0.000 0.513 301 P HA 0.428 nan 4.420 nan 0.000 0.285 301 P C -2.653 174.658 177.300 0.019 0.000 1.269 301 P CA -2.205 60.907 63.100 0.019 0.000 0.844 301 P CB 0.154 31.864 31.700 0.018 0.000 1.094 302 P HA 0.021 nan 4.420 nan 0.000 0.269 302 P C -1.409 175.897 177.300 0.010 0.000 1.211 302 P CA -0.523 62.585 63.100 0.012 0.000 0.781 302 P CB -0.774 30.931 31.700 0.008 0.000 0.877 303 P HA -0.084 nan 4.420 nan 0.000 0.220 303 P C 1.112 178.419 177.300 0.012 0.000 1.152 303 P CA 1.417 64.520 63.100 0.005 0.000 0.812 303 P CB -0.395 31.303 31.700 -0.003 0.000 0.792 304 T N -0.442 114.123 114.554 0.019 0.000 2.699 304 T HA -0.044 4.306 4.350 -0.001 0.000 0.268 304 T C 1.325 176.050 174.700 0.041 0.000 1.036 304 T CA 1.651 63.771 62.100 0.033 0.000 1.147 304 T CB -0.801 68.096 68.868 0.047 0.000 0.862 304 T HN 0.284 nan 8.240 nan 0.000 0.446 305 G N 1.236 110.058 108.800 0.036 0.000 2.601 305 G HA2 0.562 4.521 3.960 -0.001 0.000 0.317 305 G HA3 0.562 4.521 3.960 -0.001 0.000 0.317 305 G C -2.989 171.927 174.900 0.027 0.000 1.246 305 G CA -1.634 43.487 45.100 0.035 0.000 1.012 305 G HN 0.046 nan 8.290 nan 0.000 0.494 306 P HA 0.364 nan 4.420 nan 0.000 0.276 306 P C -0.372 176.952 177.300 0.039 0.000 1.230 306 P CA 0.088 63.198 63.100 0.016 0.000 0.776 306 P CB 1.564 33.267 31.700 0.004 0.000 0.888 307 T N 1.862 116.436 114.554 0.034 0.000 2.885 307 T HA 0.443 4.793 4.350 -0.001 0.000 0.322 307 T C -1.522 173.226 174.700 0.079 0.000 1.387 307 T CA -0.609 61.553 62.100 0.104 0.000 1.041 307 T CB 0.279 69.217 68.868 0.117 0.000 1.287 307 T HN 0.082 nan 8.240 nan 0.000 0.491 308 W N 2.117 123.439 121.300 0.036 0.000 2.150 308 W HA 0.608 5.268 4.660 -0.001 0.000 0.341 308 W C 0.504 177.030 176.519 0.012 0.000 1.276 308 W CA -0.083 57.281 57.345 0.033 0.000 1.238 308 W CB 0.448 29.926 29.460 0.030 0.000 1.128 308 W HN 0.825 nan 8.180 nan 0.000 0.581 309 A N 3.140 126.100 122.820 0.233 0.000 2.355 309 A HA 0.791 5.111 4.320 -0.001 0.000 0.317 309 A C -1.434 176.203 177.584 0.089 0.000 1.094 309 A CA -0.844 51.276 52.037 0.138 0.000 0.764 309 A CB 0.762 19.833 19.000 0.119 0.000 1.230 309 A HN 0.636 nan 8.150 nan 0.000 0.448 310 L N 3.576 124.784 121.223 -0.025 0.000 2.313 310 L HA 0.505 4.845 4.340 -0.001 0.000 0.273 310 L C 0.923 177.797 176.870 0.007 0.000 1.028 310 L CA -0.382 54.368 54.840 -0.150 0.000 0.871 310 L CB 1.048 42.754 42.059 -0.588 0.000 1.242 310 L HN 0.908 nan 8.230 nan 0.000 0.434 311 G N 0.871 109.729 108.800 0.096 0.000 2.641 311 G HA2 0.452 4.411 3.960 -0.001 0.000 0.239 311 G HA3 0.452 4.411 3.960 -0.001 0.000 0.239 311 G C 1.067 176.077 174.900 0.185 0.000 1.402 311 G CA 0.238 45.412 45.100 0.125 0.000 1.046 311 G HN 0.569 nan 8.290 nan 0.000 0.565 312 A N -1.047 121.896 122.820 0.205 0.000 1.954 312 A HA -0.178 4.141 4.320 -0.001 0.000 0.222 312 A C 2.451 180.172 177.584 0.229 0.000 1.199 312 A CA 3.137 55.328 52.037 0.257 0.000 0.657 312 A CB -1.469 17.646 19.000 0.192 0.000 0.823 312 A HN 0.581 nan 8.150 nan 0.000 0.463 313 T N -1.302 113.397 114.554 0.242 0.000 2.635 313 T HA -0.196 4.153 4.350 -0.001 0.000 0.267 313 T C 1.613 176.438 174.700 0.209 0.000 1.040 313 T CA 1.772 64.014 62.100 0.237 0.000 1.156 313 T CB -0.423 68.610 68.868 0.275 0.000 0.863 313 T HN 0.486 nan 8.240 nan 0.000 0.430 314 F N 1.138 121.126 119.950 0.062 0.000 2.113 314 F HA 0.044 4.571 4.527 -0.001 0.000 0.297 314 F C 2.025 177.861 175.800 0.061 0.000 1.103 314 F CA 0.962 58.975 58.000 0.021 0.000 1.248 314 F CB -0.309 38.610 39.000 -0.135 0.000 0.999 314 F HN 0.085 nan 8.300 nan 0.000 0.475 315 I N -0.252 120.438 120.570 0.200 0.000 2.493 315 I HA -0.251 3.919 4.170 -0.001 0.000 0.254 315 I C 2.428 178.545 176.117 -0.000 0.000 1.160 315 I CA 0.917 62.264 61.300 0.077 0.000 1.445 315 I CB -0.469 37.481 38.000 -0.083 0.000 1.086 315 I HN 0.062 nan 8.210 nan 0.000 0.433 316 R N 0.746 121.259 120.500 0.022 0.000 2.096 316 R HA -0.215 4.125 4.340 -0.001 0.000 0.235 316 R C 2.272 178.537 176.300 -0.058 0.000 1.127 316 R CA 1.414 57.514 56.100 0.000 0.000 0.968 316 R CB -0.160 30.174 30.300 0.057 0.000 0.861 316 R HN 0.146 nan 8.270 nan 0.000 0.440 317 K N -0.131 120.155 120.400 -0.190 0.000 2.067 317 K HA 0.008 4.328 4.320 -0.001 0.000 0.203 317 K C -0.226 175.999 176.600 -0.625 0.000 1.048 317 K CA 1.043 57.046 56.287 -0.474 0.000 0.954 317 K CB 0.278 32.367 32.500 -0.685 0.000 0.737 317 K HN -0.096 nan 8.250 nan 0.000 0.444 318 F N 0.968 120.791 119.950 -0.210 0.000 2.403 318 F HA 0.237 4.764 4.527 -0.001 0.000 0.355 318 F C -0.508 175.380 175.800 0.147 0.000 1.119 318 F CA -1.396 56.558 58.000 -0.077 0.000 1.007 318 F CB 0.734 39.513 39.000 -0.368 0.000 1.194 318 F HN -0.103 nan 8.300 nan 0.000 0.443 319 Y N 2.881 123.344 120.300 0.271 0.000 2.811 319 Y HA 0.132 4.682 4.550 -0.000 0.000 0.334 319 Y C 0.193 176.272 175.900 0.297 0.000 1.247 319 Y CA 0.406 58.670 58.100 0.274 0.000 1.526 319 Y CB 0.397 39.009 38.460 0.252 0.000 1.284 319 Y HN 0.537 nan 8.280 nan 0.000 0.586 320 T N 7.247 121.765 114.554 -0.060 0.000 2.812 320 T HA 0.222 4.571 4.350 -0.001 0.000 0.282 320 T C -1.079 173.333 174.700 -0.481 0.000 0.990 320 T CA -0.866 61.088 62.100 -0.244 0.000 0.960 320 T CB 1.018 69.671 68.868 -0.360 0.000 0.948 320 T HN 0.644 nan 8.240 nan 0.000 0.438 321 E N 3.023 122.807 120.200 -0.694 0.000 2.145 321 E HA 0.399 4.748 4.350 -0.001 0.000 0.270 321 E C -1.262 174.740 176.600 -0.997 0.000 0.906 321 E CA -0.730 55.227 56.400 -0.738 0.000 0.761 321 E CB 0.664 29.817 29.700 -0.911 0.000 1.116 321 E HN 0.440 nan 8.360 nan 0.000 0.408 322 F N 3.420 122.814 119.950 -0.928 0.000 2.390 322 F HA 0.173 4.700 4.527 -0.001 0.000 0.361 322 F C 0.411 175.719 175.800 -0.820 0.000 1.124 322 F CA -0.631 56.615 58.000 -1.257 0.000 1.149 322 F CB 0.895 38.478 39.000 -2.360 0.000 1.160 322 F HN 0.361 nan 8.300 nan 0.000 0.501 323 D N 3.871 124.180 120.400 -0.152 0.000 2.473 323 D HA 0.182 4.821 4.640 -0.001 0.000 0.226 323 D C 1.153 177.595 176.300 0.237 0.000 1.089 323 D CA -0.242 53.755 54.000 -0.006 0.000 0.883 323 D CB 0.601 41.347 40.800 -0.090 0.000 1.029 323 D HN 0.332 nan 8.370 nan 0.000 0.517 324 R N 2.533 123.212 120.500 0.298 0.000 2.115 324 R HA -0.073 4.266 4.340 -0.001 0.000 0.226 324 R C 1.735 178.178 176.300 0.237 0.000 1.100 324 R CA 0.568 56.887 56.100 0.365 0.000 0.980 324 R CB -0.155 30.425 30.300 0.467 0.000 0.875 324 R HN 0.327 nan 8.270 nan 0.000 0.445 325 R N 1.361 121.959 120.500 0.164 0.000 2.081 325 R HA -0.072 4.267 4.340 -0.001 0.000 0.235 325 R C 0.870 177.201 176.300 0.052 0.000 1.131 325 R CA 2.001 58.156 56.100 0.092 0.000 0.960 325 R CB -0.385 29.946 30.300 0.052 0.000 0.856 325 R HN 0.286 nan 8.270 nan 0.000 0.436 326 N N 0.084 118.799 118.700 0.025 0.000 2.236 326 N HA 0.102 4.842 4.740 -0.001 0.000 0.196 326 N C -0.809 174.708 175.510 0.013 0.000 1.114 326 N CA -0.013 53.026 53.050 -0.018 0.000 0.859 326 N CB 0.401 38.823 38.487 -0.110 0.000 0.982 326 N HN 0.149 nan 8.380 nan 0.000 0.493 327 N N 1.917 120.668 118.700 0.084 0.000 2.667 327 N HA -0.191 4.549 4.740 -0.001 0.000 0.263 327 N C -0.839 174.727 175.510 0.094 0.000 1.038 327 N CA 1.036 54.143 53.050 0.095 0.000 0.749 327 N CB -0.759 37.727 38.487 -0.001 0.000 0.892 327 N HN 0.603 nan 8.380 nan 0.000 0.546 328 R N -1.196 119.399 120.500 0.158 0.000 2.766 328 R HA 0.763 5.102 4.340 -0.001 0.000 0.270 328 R C -0.979 175.391 176.300 0.116 0.000 1.035 328 R CA -0.936 55.231 56.100 0.112 0.000 0.911 328 R CB 1.337 31.643 30.300 0.009 0.000 1.243 328 R HN 0.030 nan 8.270 nan 0.000 0.460 329 I N 0.625 121.166 120.570 -0.048 0.000 2.498 329 I HA 0.447 4.616 4.170 -0.001 0.000 0.290 329 I C -0.074 175.719 176.117 -0.540 0.000 1.032 329 I CA -1.009 60.031 61.300 -0.433 0.000 1.073 329 I CB 2.329 39.952 38.000 -0.629 0.000 1.251 329 I HN 0.865 nan 8.210 nan 0.000 0.426 330 G N 5.300 113.649 108.800 -0.751 0.000 2.371 330 G HA2 0.720 4.679 3.960 -0.001 0.000 0.326 330 G HA3 0.720 4.679 3.960 -0.001 0.000 0.326 330 G C -1.260 173.161 174.900 -0.798 0.000 1.127 330 G CA -0.263 44.226 45.100 -1.019 0.000 0.885 330 G HN 0.404 nan 8.290 nan 0.000 0.477 331 F N 0.496 120.431 119.950 -0.025 0.000 2.551 331 F HA 0.708 5.234 4.527 -0.001 0.000 0.316 331 F C 0.404 176.345 175.800 0.236 0.000 1.089 331 F CA -0.659 57.432 58.000 0.152 0.000 0.915 331 F CB 2.855 41.829 39.000 -0.042 0.000 1.186 331 F HN 0.720 nan 8.300 nan 0.000 0.456 332 A N 2.851 125.884 122.820 0.355 0.000 2.587 332 A HA 0.654 4.974 4.320 -0.001 0.000 0.293 332 A C -1.662 176.092 177.584 0.284 0.000 1.087 332 A CA -0.751 51.329 52.037 0.071 0.000 0.692 332 A CB 1.624 20.230 19.000 -0.657 0.000 1.291 332 A HN 0.810 nan 8.150 nan 0.000 0.407 333 L N 1.272 122.629 121.223 0.224 0.000 2.461 333 L HA 0.443 4.783 4.340 -0.001 0.000 0.272 333 L C 1.104 178.034 176.870 0.100 0.000 1.197 333 L CA 1.278 56.191 54.840 0.121 0.000 0.836 333 L CB 1.015 43.098 42.059 0.040 0.000 1.105 333 L HN 1.983 nan 8.230 nan 0.000 0.477 334 A N 3.602 126.436 122.820 0.025 0.000 5.691 334 A HA -0.257 4.062 4.320 -0.001 0.000 0.271 334 A C -0.001 177.728 177.584 0.242 0.000 2.133 334 A CA 1.179 53.261 52.037 0.076 0.000 0.713 334 A CB -0.671 18.343 19.000 0.023 0.000 1.115 334 A HN 1.028 nan 8.150 nan 0.000 0.356 335 R N 0.000 120.618 120.500 0.197 0.000 2.786 335 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 335 R CA 0.000 56.163 56.100 0.105 0.000 0.921 335 R CB 0.000 30.296 30.300 -0.007 0.000 0.687 335 R HN 0.000 nan 8.270 nan 0.000 0.535