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 1din_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLTEGISIQS YDGHTFGALV GSPAKAPAPV IVIAQEIFGV NAFMRETVSW DATA SEQUENCE LVDQGYAAVC PDLYARQAPG TALDPQDERQ REQAYKLWQA FDMEAGVGDL DATA SEQUENCE EAAIRYARHQ PYSNGKVGLV GYCLGGALAF LVAAKGYVDR AVGYYGVGLE DATA SEQUENCE KQLNKVPEVK HPALFHMGGQ DHFVPAPSRQ LITEGFGANP LLQVHWYEEA DATA SEQUENCE GHSFARTSSS GYVASAAALA NERTLDFLAP LQS 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.315 176.300 0.025 0.000 1.140 1 M CA 0.000 55.313 55.300 0.021 0.000 0.988 1 M CB 0.000 32.617 32.600 0.029 0.000 1.302 2 L N 1.288 122.527 121.223 0.027 0.000 2.333 2 L HA 0.684 5.026 4.340 0.003 0.000 0.263 2 L C -0.068 176.816 176.870 0.022 0.000 1.014 2 L CA -0.860 53.997 54.840 0.029 0.000 0.820 2 L CB 2.136 44.219 42.059 0.040 0.000 1.352 2 L HN -0.018 nan 8.230 nan 0.000 0.421 3 T N 0.871 115.438 114.554 0.022 0.000 2.737 3 T HA 0.094 4.446 4.350 0.003 0.000 0.296 3 T C 0.021 174.732 174.700 0.018 0.000 0.922 3 T CA -0.199 61.914 62.100 0.022 0.000 1.079 3 T CB 0.458 69.346 68.868 0.033 0.000 0.892 3 T HN 0.454 nan 8.240 nan 0.000 0.514 4 E N 1.659 121.869 120.200 0.017 0.000 2.442 4 E HA 0.245 4.596 4.350 0.003 0.000 0.262 4 E C 1.349 177.956 176.600 0.012 0.000 1.004 4 E CA 0.926 57.334 56.400 0.013 0.000 0.928 4 E CB 0.149 29.856 29.700 0.012 0.000 0.937 4 E HN 0.943 nan 8.360 nan 0.000 0.446 5 G N 3.967 112.769 108.800 0.003 0.000 2.234 5 G HA2 -0.244 3.718 3.960 0.003 0.000 0.260 5 G HA3 -0.244 3.718 3.960 0.003 0.000 0.260 5 G C 0.281 175.176 174.900 -0.008 0.000 0.987 5 G CA 0.154 45.255 45.100 0.000 0.000 0.625 5 G HN 0.483 nan 8.290 nan 0.000 0.532 6 I N 1.593 122.155 120.570 -0.014 0.000 2.496 6 I HA 0.558 4.729 4.170 0.003 0.000 0.285 6 I C 0.500 176.541 176.117 -0.126 0.000 1.080 6 I CA 0.132 61.403 61.300 -0.049 0.000 1.404 6 I CB 1.106 39.073 38.000 -0.056 0.000 1.403 6 I HN 0.194 nan 8.210 nan 0.000 0.539 7 S N 7.636 123.228 115.700 -0.180 0.000 2.677 7 S HA 0.669 5.140 4.470 0.003 0.000 0.283 7 S C -0.884 173.487 174.600 -0.383 0.000 1.159 7 S CA -0.590 57.455 58.200 -0.257 0.000 1.001 7 S CB 0.801 63.904 63.200 -0.163 0.000 1.032 7 S HN 0.388 nan 8.310 nan 0.000 0.487 8 I N 4.006 124.170 120.570 -0.677 0.000 2.404 8 I HA 0.434 4.605 4.170 0.003 0.000 0.293 8 I C 0.104 175.760 176.117 -0.768 0.000 0.992 8 I CA -0.631 60.198 61.300 -0.786 0.000 1.149 8 I CB 1.923 39.244 38.000 -1.132 0.000 1.315 8 I HN 0.573 nan 8.210 nan 0.000 0.446 9 Q N 4.641 124.206 119.800 -0.393 0.000 2.278 9 Q HA 0.352 4.693 4.340 0.003 0.000 0.257 9 Q C -0.644 175.287 176.000 -0.115 0.000 0.928 9 Q CA -0.186 55.470 55.803 -0.245 0.000 0.932 9 Q CB 1.675 30.331 28.738 -0.136 0.000 1.221 9 Q HN 0.743 nan 8.270 nan 0.000 0.434 10 S N 1.889 117.571 115.700 -0.030 0.000 2.707 10 S HA 0.136 4.608 4.470 0.003 0.000 0.276 10 S C 0.796 175.388 174.600 -0.015 0.000 1.179 10 S CA -0.422 57.840 58.200 0.103 0.000 0.992 10 S CB 0.258 63.608 63.200 0.250 0.000 1.030 10 S HN 0.684 nan 8.310 nan 0.000 0.554 11 Y N 0.862 121.226 120.300 0.106 0.000 2.298 11 Y HA -0.091 4.460 4.550 0.003 0.000 0.287 11 Y C 1.200 177.139 175.900 0.066 0.000 1.164 11 Y CA 1.720 59.861 58.100 0.068 0.000 1.229 11 Y CB -0.648 37.847 38.460 0.059 0.000 0.977 11 Y HN 0.571 nan 8.280 nan 0.000 0.538 12 D N -1.322 118.712 120.400 -0.611 0.000 2.424 12 D HA 0.269 4.910 4.640 0.003 0.000 0.220 12 D C 1.702 177.915 176.300 -0.146 0.000 1.150 12 D CA 0.140 53.967 54.000 -0.288 0.000 0.831 12 D CB 0.147 40.705 40.800 -0.404 0.000 0.981 12 D HN 0.538 nan 8.370 nan 0.000 0.500 13 G N 0.455 109.189 108.800 -0.110 0.000 2.217 13 G HA2 -0.313 3.649 3.960 0.003 0.000 0.246 13 G HA3 -0.313 3.649 3.960 0.003 0.000 0.246 13 G C 0.201 175.082 174.900 -0.031 0.000 0.990 13 G CA 0.215 45.282 45.100 -0.054 0.000 0.627 13 G HN 0.731 nan 8.290 nan 0.000 0.522 14 H N 1.962 120.958 119.070 -0.123 0.000 2.897 14 H HA 0.443 5.001 4.556 0.002 0.000 0.347 14 H C 0.512 175.839 175.328 -0.002 0.000 1.068 14 H CA 1.273 57.290 56.048 -0.052 0.000 1.426 14 H CB 0.682 30.405 29.762 -0.065 0.000 1.410 14 H HN 0.427 nan 8.280 nan 0.000 0.597 15 T N 3.048 117.242 114.554 -0.599 0.000 2.912 15 T HA 0.553 4.904 4.350 0.003 0.000 0.288 15 T C -0.664 173.686 174.700 -0.582 0.000 1.030 15 T CA -0.863 60.915 62.100 -0.537 0.000 1.020 15 T CB 1.502 70.179 68.868 -0.318 0.000 1.056 15 T HN 0.512 nan 8.240 nan 0.000 0.480 16 F N -1.109 118.610 119.950 -0.386 0.000 2.645 16 F HA 0.873 5.402 4.527 0.002 0.000 0.310 16 F C 0.105 175.820 175.800 -0.142 0.000 1.102 16 F CA -1.362 56.506 58.000 -0.219 0.000 0.952 16 F CB 0.882 39.825 39.000 -0.095 0.000 1.326 16 F HN 0.912 nan 8.300 nan 0.000 0.456 17 G N -0.144 108.722 108.800 0.111 0.000 2.532 17 G HA2 0.807 4.769 3.960 0.003 0.000 0.291 17 G HA3 0.807 4.769 3.960 0.003 0.000 0.291 17 G C -1.476 173.498 174.900 0.123 0.000 1.349 17 G CA -0.434 44.681 45.100 0.025 0.000 1.038 17 G HN 1.430 nan 8.290 nan 0.000 0.518 18 A N -1.541 121.304 122.820 0.041 0.000 2.608 18 A HA 0.564 4.886 4.320 0.003 0.000 0.292 18 A C -1.729 175.877 177.584 0.036 0.000 1.066 18 A CA -0.570 51.500 52.037 0.056 0.000 0.676 18 A CB 1.490 20.497 19.000 0.012 0.000 1.277 18 A HN 1.420 nan 8.150 nan 0.000 0.413 19 L N 1.448 122.695 121.223 0.040 0.000 2.275 19 L HA 0.755 5.096 4.340 0.003 0.000 0.288 19 L C -1.017 175.876 176.870 0.039 0.000 1.046 19 L CA -0.164 54.693 54.840 0.029 0.000 0.805 19 L CB 1.275 43.342 42.059 0.014 0.000 1.193 19 L HN 0.509 nan 8.230 nan 0.000 0.426 20 V N 4.126 124.065 119.914 0.042 0.000 2.680 20 V HA 0.798 4.920 4.120 0.003 0.000 0.309 20 V C 0.323 176.417 176.094 0.001 0.000 1.052 20 V CA -0.370 61.964 62.300 0.057 0.000 0.908 20 V CB 1.787 33.680 31.823 0.117 0.000 1.001 20 V HN 0.904 nan 8.190 nan 0.000 0.431 21 G N 2.069 110.846 108.800 -0.038 0.000 2.605 21 G HA2 0.562 4.524 3.960 0.003 0.000 0.304 21 G HA3 0.562 4.524 3.960 0.003 0.000 0.304 21 G C -0.214 174.565 174.900 -0.202 0.000 1.333 21 G CA -0.348 44.701 45.100 -0.086 0.000 0.973 21 G HN 0.802 nan 8.290 nan 0.000 0.507 22 S N 3.517 119.054 115.700 -0.273 0.000 2.601 22 S HA 0.649 5.121 4.470 0.003 0.000 0.271 22 S C -2.148 172.264 174.600 -0.313 0.000 1.305 22 S CA -1.180 56.711 58.200 -0.514 0.000 1.022 22 S CB 1.787 64.710 63.200 -0.462 0.000 0.940 22 S HN 0.508 nan 8.310 nan 0.000 0.525 23 P HA 0.287 nan 4.420 nan 0.000 0.274 23 P C 0.638 177.867 177.300 -0.117 0.000 1.231 23 P CA -0.469 62.529 63.100 -0.169 0.000 0.790 23 P CB 0.746 32.367 31.700 -0.131 0.000 0.951 24 A N 1.965 124.731 122.820 -0.090 0.000 1.908 24 A HA -0.134 4.187 4.320 0.003 0.000 0.218 24 A C 1.112 178.662 177.584 -0.056 0.000 1.181 24 A CA 1.759 53.756 52.037 -0.067 0.000 0.627 24 A CB -0.619 18.346 19.000 -0.060 0.000 0.818 24 A HN 0.490 nan 8.150 nan 0.000 0.445 25 K N -0.790 119.573 120.400 -0.061 0.000 2.463 25 K HA 0.679 5.001 4.320 0.003 0.000 0.255 25 K C -0.772 175.805 176.600 -0.039 0.000 0.942 25 K CA 0.143 56.401 56.287 -0.047 0.000 0.814 25 K CB 1.386 33.854 32.500 -0.053 0.000 1.122 25 K HN 0.299 nan 8.250 nan 0.000 0.425 26 A N 4.399 127.212 122.820 -0.012 0.000 2.281 26 A HA 0.826 5.148 4.320 0.003 0.000 0.329 26 A C -2.242 175.345 177.584 0.006 0.000 1.122 26 A CA -1.239 50.809 52.037 0.018 0.000 0.850 26 A CB 0.061 19.104 19.000 0.072 0.000 1.207 26 A HN 0.697 nan 8.150 nan 0.000 0.495 27 P HA 0.655 nan 4.420 nan 0.000 0.282 27 P C -0.716 176.589 177.300 0.008 0.000 1.259 27 P CA -0.128 62.991 63.100 0.032 0.000 0.826 27 P CB 1.699 33.406 31.700 0.010 0.000 1.064 28 A N 1.758 124.599 122.820 0.036 0.000 2.532 28 A HA 0.789 5.111 4.320 0.003 0.000 0.290 28 A C -2.874 174.734 177.584 0.039 0.000 1.143 28 A CA -1.755 50.277 52.037 -0.009 0.000 0.728 28 A CB 1.180 20.155 19.000 -0.043 0.000 1.317 28 A HN 0.392 nan 8.150 nan 0.000 0.414 29 P HA 0.405 nan 4.420 nan 0.000 0.277 29 P C -0.745 176.661 177.300 0.176 0.000 1.240 29 P CA -0.105 63.056 63.100 0.102 0.000 0.798 29 P CB 0.993 32.782 31.700 0.149 0.000 0.979 30 V N 3.636 123.630 119.914 0.133 0.000 2.435 30 V HA 0.303 4.424 4.120 0.003 0.000 0.290 30 V C 0.398 176.541 176.094 0.083 0.000 1.030 30 V CA -0.662 61.725 62.300 0.144 0.000 0.881 30 V CB 1.412 33.325 31.823 0.150 0.000 0.983 30 V HN 0.355 nan 8.190 nan 0.000 0.445 31 I N 4.985 125.584 120.570 0.048 0.000 2.354 31 I HA 0.385 4.556 4.170 0.003 0.000 0.292 31 I C 0.047 176.172 176.117 0.013 0.000 0.989 31 I CA -0.576 60.704 61.300 -0.034 0.000 1.188 31 I CB 1.563 39.458 38.000 -0.175 0.000 1.342 31 I HN 0.241 nan 8.210 nan 0.000 0.457 32 V N 7.612 127.541 119.914 0.025 0.000 2.465 32 V HA 0.399 4.521 4.120 0.003 0.000 0.279 32 V C 0.349 176.461 176.094 0.029 0.000 1.045 32 V CA -0.468 61.863 62.300 0.053 0.000 0.938 32 V CB 1.801 33.669 31.823 0.074 0.000 0.986 32 V HN 0.427 nan 8.190 nan 0.000 0.467 33 I N 4.166 124.756 120.570 0.034 0.000 2.354 33 I HA 0.593 4.764 4.170 0.003 0.000 0.292 33 I C 0.406 176.542 176.117 0.032 0.000 0.989 33 I CA -0.459 60.862 61.300 0.035 0.000 1.188 33 I CB 1.684 39.705 38.000 0.036 0.000 1.342 33 I HN 0.649 nan 8.210 nan 0.000 0.457 34 A N 6.805 129.644 122.820 0.031 0.000 2.252 34 A HA 0.441 4.762 4.320 0.003 0.000 0.309 34 A C 0.083 177.671 177.584 0.007 0.000 1.285 34 A CA -0.598 51.441 52.037 0.002 0.000 0.900 34 A CB 0.341 19.341 19.000 0.001 0.000 1.157 34 A HN 0.789 nan 8.150 nan 0.000 0.536 35 Q N 2.558 122.318 119.800 -0.067 0.000 2.524 35 Q HA 0.229 4.570 4.340 0.003 0.000 0.246 35 Q C -0.260 175.653 176.000 -0.146 0.000 1.063 35 Q CA 0.041 55.788 55.803 -0.093 0.000 0.945 35 Q CB 0.736 29.349 28.738 -0.210 0.000 1.292 35 Q HN 0.715 nan 8.270 nan 0.000 0.518 36 E N 0.468 120.614 120.200 -0.091 0.000 3.218 36 E HA 0.072 4.423 4.350 0.003 0.000 0.265 36 E C 1.049 177.392 176.600 -0.428 0.000 1.393 36 E CA -0.064 56.236 56.400 -0.166 0.000 1.160 36 E CB 0.286 30.011 29.700 0.043 0.000 1.272 36 E HN 0.759 nan 8.360 nan 0.000 0.720 37 I N -2.120 118.050 120.570 -0.665 0.000 3.444 37 I HA 0.016 4.187 4.170 0.003 0.000 0.287 37 I C 0.586 176.366 176.117 -0.561 0.000 1.302 37 I CA 0.617 61.486 61.300 -0.719 0.000 1.368 37 I CB -0.167 37.283 38.000 -0.915 0.000 1.048 37 I HN 0.224 nan 8.210 nan 0.000 0.487 38 F N 2.445 122.344 119.950 -0.086 0.000 2.727 38 F HA 0.540 5.068 4.527 0.002 0.000 0.302 38 F C 1.599 177.435 175.800 0.061 0.000 1.097 38 F CA 0.333 58.341 58.000 0.015 0.000 1.330 38 F CB -0.336 38.642 39.000 -0.036 0.000 1.084 38 F HN 0.317 nan 8.300 nan 0.000 0.578 39 G N 0.083 108.916 108.800 0.055 0.000 2.660 39 G HA2 -0.187 3.775 3.960 0.003 0.000 0.215 39 G HA3 -0.187 3.775 3.960 0.003 0.000 0.215 39 G C -0.712 174.201 174.900 0.022 0.000 1.345 39 G CA -0.720 44.400 45.100 0.034 0.000 0.877 39 G HN -0.055 nan 8.290 nan 0.000 0.549 40 V N 3.052 122.988 119.914 0.036 0.000 2.229 40 V HA 0.348 4.470 4.120 0.003 0.000 0.245 40 V C 0.832 176.948 176.094 0.037 0.000 1.243 40 V CA 0.401 62.714 62.300 0.022 0.000 1.176 40 V CB -0.693 31.143 31.823 0.023 0.000 1.323 40 V HN 0.992 nan 8.190 nan 0.000 0.499 41 N N 3.928 122.654 118.700 0.043 0.000 2.992 41 N HA 0.496 5.238 4.740 0.003 0.000 0.338 41 N C 1.350 176.865 175.510 0.009 0.000 1.376 41 N CA -0.083 52.990 53.050 0.038 0.000 0.778 41 N CB 0.809 39.338 38.487 0.070 0.000 1.232 41 N HN 0.158 nan 8.380 nan 0.000 0.581 42 A N -0.272 122.549 122.820 0.003 0.000 1.883 42 A HA -0.114 4.207 4.320 0.003 0.000 0.217 42 A C 1.990 179.566 177.584 -0.012 0.000 1.186 42 A CA 1.603 53.632 52.037 -0.014 0.000 0.624 42 A CB -1.327 17.658 19.000 -0.025 0.000 0.822 42 A HN 0.581 nan 8.150 nan 0.000 0.444 43 F N 0.078 119.936 119.950 -0.153 0.000 2.216 43 F HA -0.155 4.373 4.527 0.002 0.000 0.300 43 F C 2.189 177.877 175.800 -0.187 0.000 1.085 43 F CA 1.625 59.501 58.000 -0.206 0.000 1.326 43 F CB -0.188 38.657 39.000 -0.259 0.000 1.027 43 F HN 0.098 nan 8.300 nan 0.000 0.497 44 M N -0.270 119.201 119.600 -0.215 0.000 2.175 44 M HA -0.138 4.344 4.480 0.003 0.000 0.264 44 M C 2.313 178.481 176.300 -0.222 0.000 1.063 44 M CA 1.370 56.509 55.300 -0.269 0.000 1.119 44 M CB -1.147 31.391 32.600 -0.103 0.000 1.377 44 M HN 0.122 nan 8.290 nan 0.000 0.415 45 R N 0.976 121.391 120.500 -0.142 0.000 2.092 45 R HA -0.106 4.236 4.340 0.003 0.000 0.231 45 R C 1.818 178.046 176.300 -0.118 0.000 1.119 45 R CA 1.607 57.648 56.100 -0.099 0.000 0.970 45 R CB -0.257 30.006 30.300 -0.061 0.000 0.864 45 R HN 0.440 nan 8.270 nan 0.000 0.440 46 E N -1.158 118.937 120.200 -0.175 0.000 2.106 46 E HA -0.129 4.223 4.350 0.003 0.000 0.192 46 E C 1.679 178.176 176.600 -0.172 0.000 0.984 46 E CA 1.712 58.014 56.400 -0.164 0.000 0.806 46 E CB 0.001 29.584 29.700 -0.195 0.000 0.750 46 E HN 0.364 nan 8.360 nan 0.000 0.458 47 T N 0.669 115.019 114.554 -0.340 0.000 2.777 47 T HA -0.107 4.245 4.350 0.003 0.000 0.266 47 T C 2.105 176.816 174.700 0.019 0.000 1.040 47 T CA 0.804 62.794 62.100 -0.183 0.000 1.141 47 T CB -0.169 68.419 68.868 -0.467 0.000 0.868 47 T HN -0.030 nan 8.240 nan 0.000 0.444 48 V N 1.450 121.328 119.914 -0.059 0.000 2.255 48 V HA -0.206 3.916 4.120 0.003 0.000 0.247 48 V C 2.746 178.844 176.094 0.005 0.000 1.051 48 V CA 1.928 64.213 62.300 -0.026 0.000 1.018 48 V CB -0.846 30.955 31.823 -0.037 0.000 0.641 48 V HN 0.433 nan 8.190 nan 0.000 0.445 49 S N -1.441 114.268 115.700 0.015 0.000 2.359 49 S HA -0.284 4.187 4.470 0.003 0.000 0.223 49 S C 1.509 176.173 174.600 0.108 0.000 1.039 49 S CA 2.099 60.323 58.200 0.040 0.000 1.042 49 S CB -0.516 62.702 63.200 0.030 0.000 0.915 49 S HN 0.769 nan 8.310 nan 0.000 0.439 50 W N 2.283 123.548 121.300 -0.058 0.000 2.333 50 W HA -0.104 4.558 4.660 0.002 0.000 0.316 50 W C 1.717 178.246 176.519 0.016 0.000 1.215 50 W CA 1.178 58.507 57.345 -0.028 0.000 1.278 50 W CB -0.854 28.575 29.460 -0.053 0.000 1.154 50 W HN 0.229 nan 8.180 nan 0.000 0.486 51 L N -0.264 120.869 121.223 -0.150 0.000 2.093 51 L HA -0.222 4.119 4.340 0.003 0.000 0.208 51 L C 2.331 179.163 176.870 -0.064 0.000 1.085 51 L CA 1.157 55.824 54.840 -0.289 0.000 0.755 51 L CB -1.214 40.700 42.059 -0.240 0.000 0.904 51 L HN -0.161 nan 8.230 nan 0.000 0.435 52 V N -0.312 119.582 119.914 -0.034 0.000 2.407 52 V HA -0.276 3.845 4.120 0.003 0.000 0.248 52 V C 2.034 178.104 176.094 -0.040 0.000 1.055 52 V CA 1.779 64.060 62.300 -0.031 0.000 1.049 52 V CB -0.484 31.316 31.823 -0.038 0.000 0.662 52 V HN 0.425 nan 8.190 nan 0.000 0.455 53 D N -0.331 120.057 120.400 -0.021 0.000 2.178 53 D HA -0.128 4.514 4.640 0.003 0.000 0.201 53 D C 2.123 178.401 176.300 -0.038 0.000 0.980 53 D CA 0.895 54.892 54.000 -0.005 0.000 0.842 53 D CB -0.152 40.686 40.800 0.063 0.000 0.948 53 D HN 0.422 nan 8.370 nan 0.000 0.472 54 Q N -0.620 119.128 119.800 -0.086 0.000 2.365 54 Q HA 0.211 4.553 4.340 0.003 0.000 0.203 54 Q C 1.190 177.085 176.000 -0.176 0.000 0.929 54 Q CA 0.541 56.288 55.803 -0.094 0.000 0.948 54 Q CB 0.848 29.513 28.738 -0.122 0.000 1.043 54 Q HN 0.333 nan 8.270 nan 0.000 0.505 55 G N 0.031 108.717 108.800 -0.189 0.000 2.144 55 G HA2 -0.254 3.708 3.960 0.003 0.000 0.218 55 G HA3 -0.254 3.708 3.960 0.003 0.000 0.218 55 G C -0.313 174.314 174.900 -0.455 0.000 0.988 55 G CA -0.223 44.686 45.100 -0.319 0.000 0.659 55 G HN 0.284 nan 8.290 nan 0.000 0.522 56 Y N 0.165 120.390 120.300 -0.125 0.000 2.631 56 Y HA 0.774 5.326 4.550 0.003 0.000 0.328 56 Y C 0.728 176.564 175.900 -0.107 0.000 1.118 56 Y CA -0.216 57.822 58.100 -0.104 0.000 1.206 56 Y CB 1.461 39.846 38.460 -0.125 0.000 1.337 56 Y HN 0.414 nan 8.280 nan 0.000 0.515 57 A N 0.468 123.348 122.820 0.101 0.000 2.294 57 A HA 0.931 5.252 4.320 0.003 0.000 0.330 57 A C -1.106 176.504 177.584 0.044 0.000 1.133 57 A CA -0.161 51.863 52.037 -0.022 0.000 0.836 57 A CB 0.641 19.593 19.000 -0.080 0.000 1.190 57 A HN 0.894 nan 8.150 nan 0.000 0.492 58 A N 0.022 122.845 122.820 0.005 0.000 2.549 58 A HA 0.670 4.991 4.320 0.003 0.000 0.297 58 A C -1.468 176.157 177.584 0.068 0.000 1.061 58 A CA -0.391 51.668 52.037 0.037 0.000 0.690 58 A CB 1.463 20.462 19.000 -0.000 0.000 1.287 58 A HN 1.365 nan 8.150 nan 0.000 0.402 59 V N 0.515 120.486 119.914 0.095 0.000 2.577 59 V HA 0.493 4.614 4.120 0.003 0.000 0.303 59 V C -0.733 175.408 176.094 0.079 0.000 1.042 59 V CA -0.560 61.812 62.300 0.121 0.000 0.872 59 V CB 1.484 33.431 31.823 0.207 0.000 0.998 59 V HN 1.156 nan 8.190 nan 0.000 0.423 60 C N 8.856 128.191 119.300 0.058 0.000 2.362 60 C HA 0.633 5.095 4.460 0.003 0.000 0.309 60 C C -2.401 172.621 174.990 0.052 0.000 1.110 60 C CA -1.923 57.117 59.018 0.038 0.000 1.485 60 C CB 0.692 28.436 27.740 0.007 0.000 1.949 60 C HN 0.730 nan 8.230 nan 0.000 0.419 61 P HA 0.156 nan 4.420 nan 0.000 0.274 61 P C -0.735 176.580 177.300 0.025 0.000 1.231 61 P CA 0.189 63.357 63.100 0.114 0.000 0.790 61 P CB 0.751 32.519 31.700 0.114 0.000 0.951 62 D N 2.172 122.629 120.400 0.095 0.000 2.470 62 D HA 0.072 4.713 4.640 0.003 0.000 0.226 62 D C 1.161 177.443 176.300 -0.031 0.000 1.196 62 D CA 0.004 54.042 54.000 0.063 0.000 0.979 62 D CB -0.466 40.433 40.800 0.165 0.000 1.059 62 D HN 0.210 nan 8.370 nan 0.000 0.515 63 L N 2.748 123.917 121.223 -0.090 0.000 2.291 63 L HA -0.129 4.213 4.340 0.003 0.000 0.214 63 L C 1.152 178.163 176.870 0.236 0.000 1.120 63 L CA 0.539 55.361 54.840 -0.030 0.000 0.799 63 L CB -0.260 41.789 42.059 -0.016 0.000 0.925 63 L HN 0.432 nan 8.230 nan 0.000 0.446 64 Y N 0.012 120.395 120.300 0.138 0.000 2.490 64 Y HA 0.149 4.701 4.550 0.003 0.000 0.281 64 Y C 2.305 178.283 175.900 0.130 0.000 1.174 64 Y CA -0.338 57.859 58.100 0.163 0.000 1.295 64 Y CB -0.765 37.762 38.460 0.110 0.000 1.062 64 Y HN 0.071 nan 8.280 nan 0.000 0.522 65 A N 0.087 123.086 122.820 0.298 0.000 2.070 65 A HA -0.194 4.128 4.320 0.003 0.000 0.220 65 A C 2.322 180.065 177.584 0.266 0.000 1.159 65 A CA 1.210 53.429 52.037 0.302 0.000 0.656 65 A CB -0.379 18.847 19.000 0.376 0.000 0.800 65 A HN 0.382 nan 8.150 nan 0.000 0.453 66 R N -1.080 119.468 120.500 0.081 0.000 2.235 66 R HA -0.053 4.288 4.340 0.003 0.000 0.213 66 R C 1.933 178.219 176.300 -0.023 0.000 1.059 66 R CA 1.438 57.442 56.100 -0.159 0.000 0.997 66 R CB -0.078 30.022 30.300 -0.333 0.000 0.884 66 R HN 0.694 nan 8.270 nan 0.000 0.462 67 Q N -1.336 118.492 119.800 0.048 0.000 2.511 67 Q HA 0.282 4.624 4.340 0.003 0.000 0.236 67 Q C -0.300 175.717 176.000 0.029 0.000 0.893 67 Q CA 0.359 56.173 55.803 0.019 0.000 0.947 67 Q CB 1.353 30.085 28.738 -0.010 0.000 1.110 67 Q HN 0.159 nan 8.270 nan 0.000 0.591 68 A N 1.783 124.643 122.820 0.067 0.000 2.599 68 A HA 0.404 4.725 4.320 0.003 0.000 0.300 68 A C -2.835 174.818 177.584 0.116 0.000 1.151 68 A CA -1.072 51.004 52.037 0.065 0.000 0.883 68 A CB 0.443 19.454 19.000 0.017 0.000 1.480 68 A HN -0.117 nan 8.150 nan 0.000 0.401 69 P HA 0.337 nan 4.420 nan 0.000 0.267 69 P C 1.202 178.574 177.300 0.119 0.000 1.200 69 P CA 1.978 65.164 63.100 0.144 0.000 0.772 69 P CB 0.730 32.506 31.700 0.128 0.000 0.855 70 G N 1.068 109.945 108.800 0.128 0.000 2.153 70 G HA2 -0.239 3.723 3.960 0.003 0.000 0.252 70 G HA3 -0.239 3.723 3.960 0.003 0.000 0.252 70 G C 0.323 175.290 174.900 0.112 0.000 0.994 70 G CA 0.388 45.550 45.100 0.104 0.000 0.698 70 G HN 0.892 nan 8.290 nan 0.000 0.521 71 T N -1.927 112.716 114.554 0.149 0.000 2.901 71 T HA 0.665 5.016 4.350 0.003 0.000 0.301 71 T C 0.161 174.959 174.700 0.162 0.000 1.012 71 T CA 0.702 62.893 62.100 0.151 0.000 1.135 71 T CB 1.839 70.802 68.868 0.157 0.000 0.936 71 T HN 1.877 nan 8.240 nan 0.000 0.539 72 A N 5.010 127.908 122.820 0.130 0.000 2.651 72 A HA 0.612 4.933 4.320 0.003 0.000 0.290 72 A C -0.440 177.213 177.584 0.115 0.000 1.185 72 A CA -0.868 51.240 52.037 0.118 0.000 0.746 72 A CB 0.521 19.567 19.000 0.077 0.000 1.213 72 A HN 0.884 nan 8.150 nan 0.000 0.429 73 L N 1.292 122.615 121.223 0.168 0.000 2.334 73 L HA 0.470 4.812 4.340 0.003 0.000 0.275 73 L C -0.261 176.645 176.870 0.060 0.000 1.036 73 L CA -0.922 54.011 54.840 0.155 0.000 0.807 73 L CB 1.620 43.844 42.059 0.275 0.000 1.231 73 L HN 0.629 nan 8.230 nan 0.000 0.438 74 D N 3.799 124.192 120.400 -0.011 0.000 2.347 74 D HA 0.189 4.831 4.640 0.003 0.000 0.235 74 D C -1.748 174.425 176.300 -0.211 0.000 1.149 74 D CA -2.142 51.785 54.000 -0.121 0.000 0.850 74 D CB 1.612 42.373 40.800 -0.065 0.000 1.061 74 D HN 0.164 nan 8.370 nan 0.000 0.487 75 P HA -0.086 nan 4.420 nan 0.000 0.234 75 P C 0.620 177.753 177.300 -0.278 0.000 1.167 75 P CA 0.894 63.586 63.100 -0.679 0.000 0.763 75 P CB 0.326 31.309 31.700 -1.194 0.000 0.835 76 Q N -0.943 118.741 119.800 -0.193 0.000 2.424 76 Q HA 0.023 4.364 4.340 0.003 0.000 0.204 76 Q C 0.754 176.729 176.000 -0.043 0.000 0.933 76 Q CA 0.254 55.996 55.803 -0.102 0.000 0.929 76 Q CB 0.013 28.695 28.738 -0.094 0.000 1.037 76 Q HN 0.206 nan 8.270 nan 0.000 0.511 77 D N 0.454 120.836 120.400 -0.030 0.000 2.313 77 D HA 0.002 4.643 4.640 0.003 0.000 0.239 77 D C 0.227 176.555 176.300 0.047 0.000 1.142 77 D CA 0.052 54.058 54.000 0.009 0.000 0.847 77 D CB 1.362 42.167 40.800 0.008 0.000 1.082 77 D HN -0.000 nan 8.370 nan 0.000 0.480 78 E N 2.705 122.938 120.200 0.055 0.000 2.097 78 E HA -0.239 4.112 4.350 0.003 0.000 0.196 78 E C 1.716 178.377 176.600 0.102 0.000 1.000 78 E CA 1.523 57.974 56.400 0.084 0.000 0.804 78 E CB 0.330 30.069 29.700 0.065 0.000 0.740 78 E HN 0.391 nan 8.360 nan 0.000 0.454 79 R N 0.240 120.787 120.500 0.078 0.000 2.075 79 R HA -0.095 4.247 4.340 0.003 0.000 0.232 79 R C 2.239 178.597 176.300 0.098 0.000 1.126 79 R CA 1.314 57.462 56.100 0.080 0.000 0.963 79 R CB -0.888 29.447 30.300 0.058 0.000 0.858 79 R HN 0.405 nan 8.270 nan 0.000 0.435 80 Q N 0.550 120.406 119.800 0.094 0.000 2.124 80 Q HA -0.027 4.314 4.340 0.003 0.000 0.202 80 Q C 2.244 178.350 176.000 0.176 0.000 0.977 80 Q CA 1.208 57.080 55.803 0.115 0.000 0.850 80 Q CB -0.161 28.633 28.738 0.093 0.000 0.901 80 Q HN 0.345 nan 8.270 nan 0.000 0.429 81 R N 0.818 121.440 120.500 0.203 0.000 2.081 81 R HA -0.148 4.193 4.340 0.003 0.000 0.235 81 R C 2.073 178.538 176.300 0.275 0.000 1.131 81 R CA 1.383 57.652 56.100 0.283 0.000 0.960 81 R CB -0.133 30.366 30.300 0.331 0.000 0.856 81 R HN 0.366 nan 8.270 nan 0.000 0.436 82 E N 0.479 120.837 120.200 0.263 0.000 2.085 82 E HA -0.283 4.069 4.350 0.003 0.000 0.194 82 E C 2.051 178.775 176.600 0.208 0.000 0.994 82 E CA 1.380 57.943 56.400 0.271 0.000 0.801 82 E CB -0.043 29.757 29.700 0.167 0.000 0.743 82 E HN 0.195 nan 8.360 nan 0.000 0.453 83 Q N 1.057 120.940 119.800 0.137 0.000 2.084 83 Q HA -0.146 4.196 4.340 0.003 0.000 0.202 83 Q C 1.968 177.998 176.000 0.051 0.000 0.978 83 Q CA 1.889 57.742 55.803 0.082 0.000 0.844 83 Q CB -0.347 28.430 28.738 0.066 0.000 0.898 83 Q HN 0.235 nan 8.270 nan 0.000 0.426 84 A N -0.530 122.312 122.820 0.036 0.000 1.908 84 A HA -0.189 4.132 4.320 0.003 0.000 0.218 84 A C 1.875 179.416 177.584 -0.072 0.000 1.181 84 A CA 1.619 53.597 52.037 -0.098 0.000 0.627 84 A CB -1.093 17.720 19.000 -0.313 0.000 0.818 84 A HN 0.573 nan 8.150 nan 0.000 0.445 85 Y N 0.094 120.476 120.300 0.135 0.000 2.224 85 Y HA -0.141 4.410 4.550 0.002 0.000 0.289 85 Y C 2.425 178.408 175.900 0.139 0.000 1.146 85 Y CA 1.680 59.905 58.100 0.208 0.000 1.182 85 Y CB -0.239 38.327 38.460 0.177 0.000 0.983 85 Y HN 0.250 nan 8.280 nan 0.000 0.524 86 K N -0.114 120.416 120.400 0.216 0.000 2.057 86 K HA -0.136 4.186 4.320 0.003 0.000 0.206 86 K C 1.984 178.627 176.600 0.072 0.000 1.050 86 K CA 1.235 57.590 56.287 0.114 0.000 0.935 86 K CB -0.384 32.156 32.500 0.066 0.000 0.715 86 K HN 0.294 nan 8.250 nan 0.000 0.439 87 L N -0.475 120.751 121.223 0.005 0.000 2.093 87 L HA -0.182 4.160 4.340 0.003 0.000 0.208 87 L C 2.365 179.319 176.870 0.139 0.000 1.085 87 L CA 0.811 55.571 54.840 -0.133 0.000 0.755 87 L CB -0.415 41.273 42.059 -0.618 0.000 0.904 87 L HN 0.394 nan 8.230 nan 0.000 0.435 88 W N 0.884 122.204 121.300 0.034 0.000 2.358 88 W HA -0.207 4.455 4.660 0.002 0.000 0.303 88 W C 2.587 179.206 176.519 0.166 0.000 1.208 88 W CA 1.273 58.692 57.345 0.123 0.000 1.274 88 W CB -0.560 28.929 29.460 0.048 0.000 1.138 88 W HN 0.156 nan 8.180 nan 0.000 0.515 89 Q N 0.214 120.078 119.800 0.107 0.000 2.135 89 Q HA -0.165 4.177 4.340 0.003 0.000 0.204 89 Q C 1.895 177.916 176.000 0.035 0.000 0.981 89 Q CA 2.189 57.953 55.803 -0.065 0.000 0.856 89 Q CB -0.593 28.115 28.738 -0.051 0.000 0.902 89 Q HN 0.314 nan 8.270 nan 0.000 0.425 90 A N -0.655 122.228 122.820 0.105 0.000 2.275 90 A HA 0.094 4.416 4.320 0.003 0.000 0.212 90 A C 0.347 178.029 177.584 0.163 0.000 1.201 90 A CA -0.545 51.547 52.037 0.093 0.000 0.843 90 A CB -0.218 18.814 19.000 0.054 0.000 0.873 90 A HN 0.279 nan 8.150 nan 0.000 0.492 91 F N 1.291 121.320 119.950 0.131 0.000 2.484 91 F HA 0.285 4.813 4.527 0.002 0.000 0.360 91 F C 0.151 176.031 175.800 0.133 0.000 1.101 91 F CA -0.727 57.384 58.000 0.184 0.000 1.251 91 F CB 0.582 39.788 39.000 0.343 0.000 1.132 91 F HN 0.114 nan 8.300 nan 0.000 0.570 92 D N 6.909 126.981 120.400 -0.547 0.000 2.396 92 D HA 0.088 4.729 4.640 0.003 0.000 0.225 92 D C 1.020 177.041 176.300 -0.465 0.000 1.121 92 D CA -0.241 53.548 54.000 -0.351 0.000 0.853 92 D CB 0.893 41.522 40.800 -0.285 0.000 1.043 92 D HN 0.519 nan 8.370 nan 0.000 0.500 93 M N 2.642 122.203 119.600 -0.065 0.000 2.117 93 M HA -0.138 4.344 4.480 0.003 0.000 0.262 93 M C 1.494 177.824 176.300 0.051 0.000 1.065 93 M CA 1.391 56.769 55.300 0.129 0.000 1.114 93 M CB -0.563 32.171 32.600 0.223 0.000 1.361 93 M HN 0.395 nan 8.290 nan 0.000 0.408 94 E N 0.421 120.625 120.200 0.006 0.000 2.051 94 E HA -0.078 4.273 4.350 0.003 0.000 0.192 94 E C 2.068 178.666 176.600 -0.004 0.000 0.991 94 E CA 1.712 58.114 56.400 0.004 0.000 0.799 94 E CB -0.311 29.382 29.700 -0.011 0.000 0.748 94 E HN 0.501 nan 8.360 nan 0.000 0.449 95 A N 0.271 123.077 122.820 -0.024 0.000 1.969 95 A HA -0.047 4.275 4.320 0.003 0.000 0.218 95 A C 2.373 179.982 177.584 0.042 0.000 1.169 95 A CA 1.605 53.685 52.037 0.072 0.000 0.635 95 A CB -1.038 17.948 19.000 -0.022 0.000 0.810 95 A HN 0.355 nan 8.150 nan 0.000 0.445 96 G N -0.562 108.190 108.800 -0.081 0.000 2.408 96 G HA2 -0.086 3.876 3.960 0.003 0.000 0.217 96 G HA3 -0.086 3.876 3.960 0.003 0.000 0.217 96 G C 1.471 176.464 174.900 0.156 0.000 1.150 96 G CA 1.172 46.324 45.100 0.086 0.000 0.776 96 G HN 0.304 nan 8.290 nan 0.000 0.542 97 V N 1.505 121.508 119.914 0.149 0.000 2.358 97 V HA -0.057 4.065 4.120 0.003 0.000 0.246 97 V C 3.130 179.335 176.094 0.185 0.000 1.047 97 V CA 1.965 64.369 62.300 0.173 0.000 1.035 97 V CB -0.966 30.945 31.823 0.147 0.000 0.658 97 V HN 0.428 nan 8.190 nan 0.000 0.452 98 G N -0.263 108.620 108.800 0.138 0.000 2.418 98 G HA2 -0.257 3.705 3.960 0.003 0.000 0.217 98 G HA3 -0.257 3.705 3.960 0.003 0.000 0.217 98 G C 1.237 176.326 174.900 0.315 0.000 1.158 98 G CA 1.071 46.265 45.100 0.156 0.000 0.771 98 G HN 0.499 nan 8.290 nan 0.000 0.545 99 D N 0.402 120.968 120.400 0.277 0.000 2.144 99 D HA -0.043 4.599 4.640 0.003 0.000 0.199 99 D C 2.623 179.008 176.300 0.142 0.000 0.984 99 D CA 0.383 54.483 54.000 0.168 0.000 0.834 99 D CB -0.254 40.422 40.800 -0.207 0.000 0.955 99 D HN 0.287 nan 8.370 nan 0.000 0.465 100 L N 0.682 121.971 121.223 0.110 0.000 2.093 100 L HA -0.141 4.201 4.340 0.003 0.000 0.208 100 L C 2.458 179.403 176.870 0.124 0.000 1.085 100 L CA 1.056 55.969 54.840 0.122 0.000 0.755 100 L CB -0.304 41.835 42.059 0.133 0.000 0.904 100 L HN 0.058 nan 8.230 nan 0.000 0.435 101 E N 0.489 120.725 120.200 0.060 0.000 2.110 101 E HA -0.255 4.096 4.350 0.003 0.000 0.193 101 E C 2.174 178.750 176.600 -0.039 0.000 0.988 101 E CA 1.221 57.504 56.400 -0.194 0.000 0.804 101 E CB 0.023 29.417 29.700 -0.509 0.000 0.745 101 E HN 0.460 nan 8.360 nan 0.000 0.458 102 A N 1.096 123.988 122.820 0.120 0.000 1.930 102 A HA -0.047 4.275 4.320 0.003 0.000 0.217 102 A C 2.371 180.080 177.584 0.208 0.000 1.175 102 A CA 1.678 53.822 52.037 0.179 0.000 0.627 102 A CB -0.650 18.525 19.000 0.291 0.000 0.815 102 A HN 0.422 nan 8.150 nan 0.000 0.443 103 A N -0.327 122.662 122.820 0.280 0.000 1.968 103 A HA 0.037 4.359 4.320 0.003 0.000 0.217 103 A C 2.083 179.797 177.584 0.217 0.000 1.169 103 A CA 1.253 53.444 52.037 0.257 0.000 0.638 103 A CB -0.499 18.668 19.000 0.279 0.000 0.812 103 A HN 0.477 nan 8.150 nan 0.000 0.446 104 I N -0.883 119.769 120.570 0.137 0.000 2.179 104 I HA -0.259 3.912 4.170 0.003 0.000 0.242 104 I C 2.799 178.941 176.117 0.041 0.000 1.088 104 I CA 1.245 62.593 61.300 0.079 0.000 1.357 104 I CB -0.304 37.726 38.000 0.049 0.000 1.051 104 I HN 0.285 nan 8.210 nan 0.000 0.409 105 R N -0.243 120.286 120.500 0.049 0.000 2.083 105 R HA -0.250 4.092 4.340 0.003 0.000 0.237 105 R C 2.429 178.794 176.300 0.108 0.000 1.137 105 R CA 2.100 58.237 56.100 0.062 0.000 0.951 105 R CB -0.729 29.637 30.300 0.111 0.000 0.851 105 R HN 0.366 nan 8.270 nan 0.000 0.434 106 Y N 1.164 121.481 120.300 0.030 0.000 2.151 106 Y HA -0.304 4.248 4.550 0.003 0.000 0.284 106 Y C 2.246 178.125 175.900 -0.034 0.000 1.166 106 Y CA 1.639 59.752 58.100 0.022 0.000 1.163 106 Y CB -0.315 38.151 38.460 0.010 0.000 0.974 106 Y HN 0.089 nan 8.280 nan 0.000 0.511 107 A N 0.398 123.271 122.820 0.088 0.000 1.902 107 A HA -0.193 4.128 4.320 0.003 0.000 0.217 107 A C 2.284 179.730 177.584 -0.230 0.000 1.181 107 A CA 1.732 53.755 52.037 -0.022 0.000 0.623 107 A CB -0.704 18.343 19.000 0.079 0.000 0.818 107 A HN 0.538 nan 8.150 nan 0.000 0.443 108 R N -1.270 119.028 120.500 -0.337 0.000 2.152 108 R HA -0.110 4.232 4.340 0.003 0.000 0.232 108 R C 1.036 176.868 176.300 -0.780 0.000 1.117 108 R CA 1.364 57.126 56.100 -0.564 0.000 0.981 108 R CB -0.170 29.702 30.300 -0.714 0.000 0.870 108 R HN 0.648 nan 8.270 nan 0.000 0.451 109 H N -0.575 118.366 119.070 -0.215 0.000 2.549 109 H HA 0.172 4.730 4.556 0.002 0.000 0.279 109 H C 0.138 175.238 175.328 -0.379 0.000 1.018 109 H CA -0.053 55.845 56.048 -0.250 0.000 1.175 109 H CB 0.377 30.012 29.762 -0.211 0.000 1.485 109 H HN 0.055 nan 8.280 nan 0.000 0.543 110 Q N 1.343 120.840 119.800 -0.505 0.000 2.417 110 Q HA 0.065 4.407 4.340 0.003 0.000 0.241 110 Q C -1.241 174.391 176.000 -0.613 0.000 1.008 110 Q CA -1.762 53.590 55.803 -0.751 0.000 0.901 110 Q CB 0.674 28.561 28.738 -1.419 0.000 1.259 110 Q HN 0.155 nan 8.270 nan 0.000 0.489 111 P HA -0.145 nan 4.420 nan 0.000 0.218 111 P C 0.756 177.954 177.300 -0.171 0.000 1.149 111 P CA 1.501 64.458 63.100 -0.240 0.000 0.817 111 P CB -0.116 31.515 31.700 -0.115 0.000 0.785 112 Y N -1.887 118.382 120.300 -0.051 0.000 2.490 112 Y HA 0.385 4.936 4.550 0.002 0.000 0.281 112 Y C 1.033 176.905 175.900 -0.047 0.000 1.174 112 Y CA -1.001 57.073 58.100 -0.043 0.000 1.295 112 Y CB -1.169 37.271 38.460 -0.035 0.000 1.062 112 Y HN -0.215 nan 8.280 nan 0.000 0.522 113 S N 2.400 118.034 115.700 -0.110 0.000 2.545 113 S HA 0.075 4.547 4.470 0.003 0.000 0.275 113 S C 1.097 175.672 174.600 -0.041 0.000 1.299 113 S CA -0.390 57.779 58.200 -0.052 0.000 1.048 113 S CB 0.200 63.286 63.200 -0.190 0.000 0.938 113 S HN 0.676 nan 8.310 nan 0.000 0.496 114 N N 3.685 122.377 118.700 -0.014 0.000 2.383 114 N HA 0.144 4.886 4.740 0.003 0.000 0.192 114 N C 1.173 176.657 175.510 -0.043 0.000 1.141 114 N CA 0.866 53.901 53.050 -0.026 0.000 0.851 114 N CB -0.315 38.161 38.487 -0.020 0.000 0.976 114 N HN 0.989 nan 8.380 nan 0.000 0.465 115 G N -0.333 108.425 108.800 -0.070 0.000 2.225 115 G HA2 -0.264 3.698 3.960 0.003 0.000 0.254 115 G HA3 -0.264 3.698 3.960 0.003 0.000 0.254 115 G C -0.249 174.603 174.900 -0.081 0.000 0.988 115 G CA 0.255 45.302 45.100 -0.089 0.000 0.625 115 G HN 0.428 nan 8.290 nan 0.000 0.527 116 K N 0.461 120.829 120.400 -0.053 0.000 2.159 116 K HA 0.692 5.014 4.320 0.003 0.000 0.266 116 K C -0.487 176.095 176.600 -0.030 0.000 0.975 116 K CA -0.551 55.708 56.287 -0.047 0.000 0.865 116 K CB 2.814 35.295 32.500 -0.031 0.000 1.087 116 K HN 0.177 nan 8.250 nan 0.000 0.446 117 V N 1.048 120.937 119.914 -0.042 0.000 2.638 117 V HA 0.547 4.669 4.120 0.003 0.000 0.306 117 V C 0.259 176.335 176.094 -0.030 0.000 1.052 117 V CA -0.934 61.353 62.300 -0.022 0.000 0.885 117 V CB 2.037 33.844 31.823 -0.027 0.000 0.999 117 V HN 0.957 nan 8.190 nan 0.000 0.424 118 G N 3.089 111.873 108.800 -0.026 0.000 2.644 118 G HA2 0.776 4.738 3.960 0.003 0.000 0.307 118 G HA3 0.776 4.738 3.960 0.003 0.000 0.307 118 G C -1.735 173.150 174.900 -0.024 0.000 1.250 118 G CA -0.630 44.447 45.100 -0.040 0.000 0.996 118 G HN 0.549 nan 8.290 nan 0.000 0.489 119 L N 0.551 121.764 121.223 -0.017 0.000 2.436 119 L HA 0.747 5.089 4.340 0.003 0.000 0.268 119 L C -1.364 175.482 176.870 -0.039 0.000 0.974 119 L CA -0.757 54.077 54.840 -0.010 0.000 0.826 119 L CB 1.587 43.657 42.059 0.019 0.000 1.291 119 L HN 0.311 nan 8.230 nan 0.000 0.406 120 V N 4.031 123.915 119.914 -0.051 0.000 2.487 120 V HA 0.874 4.995 4.120 0.003 0.000 0.298 120 V C 0.398 176.410 176.094 -0.136 0.000 1.028 120 V CA -0.297 61.944 62.300 -0.098 0.000 0.860 120 V CB 1.664 33.449 31.823 -0.062 0.000 0.991 120 V HN 0.969 nan 8.190 nan 0.000 0.427 121 G N 3.252 111.913 108.800 -0.231 0.000 2.563 121 G HA2 0.724 4.686 3.960 0.003 0.000 0.302 121 G HA3 0.724 4.686 3.960 0.003 0.000 0.302 121 G C -2.066 172.613 174.900 -0.369 0.000 1.301 121 G CA -0.475 44.525 45.100 -0.167 0.000 0.965 121 G HN 0.444 nan 8.290 nan 0.000 0.480 122 Y N 0.199 120.440 120.300 -0.098 0.000 2.406 122 Y HA 0.428 4.980 4.550 0.003 0.000 0.340 122 Y C 1.182 176.996 175.900 -0.143 0.000 0.975 122 Y CA -0.499 57.487 58.100 -0.191 0.000 1.056 122 Y CB 1.385 39.770 38.460 -0.126 0.000 1.210 122 Y HN 0.864 nan 8.280 nan 0.000 0.448 123 C N 0.439 119.742 119.300 0.005 0.000 5.873 123 C HA -0.402 4.060 4.460 0.003 0.000 0.327 123 C C 2.401 177.304 174.990 -0.145 0.000 2.428 123 C CA 1.131 60.158 59.018 0.016 0.000 2.193 123 C CB -1.658 26.088 27.740 0.010 0.000 3.236 123 C HN 0.987 nan 8.230 nan 0.000 0.269 124 L N 2.480 123.479 121.223 -0.373 0.000 2.042 124 L HA 0.109 4.450 4.340 0.003 0.000 0.210 124 L C 2.291 179.040 176.870 -0.201 0.000 1.076 124 L CA 3.146 57.736 54.840 -0.416 0.000 0.749 124 L CB -1.293 40.351 42.059 -0.692 0.000 0.893 124 L HN 0.719 nan 8.230 nan 0.000 0.432 125 G N -1.248 107.455 108.800 -0.161 0.000 2.448 125 G HA2 -0.166 3.796 3.960 0.003 0.000 0.219 125 G HA3 -0.166 3.796 3.960 0.003 0.000 0.219 125 G C 1.467 176.363 174.900 -0.006 0.000 1.127 125 G CA 0.515 45.576 45.100 -0.066 0.000 0.766 125 G HN 0.615 nan 8.290 nan 0.000 0.552 126 G N 0.746 109.541 108.800 -0.007 0.000 2.421 126 G HA2 0.158 4.120 3.960 0.003 0.000 0.217 126 G HA3 0.158 4.120 3.960 0.003 0.000 0.217 126 G C 1.928 176.950 174.900 0.202 0.000 1.143 126 G CA 1.293 46.432 45.100 0.065 0.000 0.784 126 G HN 0.558 nan 8.290 nan 0.000 0.541 127 A N 0.693 123.598 122.820 0.141 0.000 1.897 127 A HA 0.186 4.507 4.320 0.003 0.000 0.215 127 A C 2.370 180.100 177.584 0.243 0.000 1.181 127 A CA 0.905 53.057 52.037 0.191 0.000 0.620 127 A CB -0.372 18.716 19.000 0.146 0.000 0.821 127 A HN 0.319 nan 8.150 nan 0.000 0.443 128 L N -0.573 120.753 121.223 0.173 0.000 2.083 128 L HA -0.218 4.124 4.340 0.003 0.000 0.209 128 L C 3.068 180.042 176.870 0.173 0.000 1.083 128 L CA 0.998 55.940 54.840 0.169 0.000 0.752 128 L CB -0.551 41.584 42.059 0.127 0.000 0.899 128 L HN 0.445 nan 8.230 nan 0.000 0.433 129 A N -0.114 122.818 122.820 0.187 0.000 1.908 129 A HA -0.277 4.044 4.320 0.003 0.000 0.218 129 A C 2.170 179.921 177.584 0.280 0.000 1.181 129 A CA 1.676 53.822 52.037 0.181 0.000 0.627 129 A CB -0.798 18.266 19.000 0.107 0.000 0.818 129 A HN 0.417 nan 8.150 nan 0.000 0.445 130 F N 0.576 120.705 119.950 0.298 0.000 2.146 130 F HA -0.087 4.441 4.527 0.002 0.000 0.298 130 F C 1.882 177.742 175.800 0.098 0.000 1.096 130 F CA 1.597 59.747 58.000 0.250 0.000 1.275 130 F CB -0.268 38.794 39.000 0.104 0.000 1.008 130 F HN 0.134 nan 8.300 nan 0.000 0.480 131 L N -0.722 120.542 121.223 0.069 0.000 2.046 131 L HA -0.207 4.135 4.340 0.003 0.000 0.208 131 L C 2.359 179.137 176.870 -0.155 0.000 1.077 131 L CA 0.927 55.725 54.840 -0.070 0.000 0.747 131 L CB -0.933 41.174 42.059 0.080 0.000 0.896 131 L HN 0.011 nan 8.230 nan 0.000 0.432 132 V N 0.044 119.923 119.914 -0.059 0.000 2.515 132 V HA -0.231 3.891 4.120 0.003 0.000 0.250 132 V C 2.736 178.723 176.094 -0.179 0.000 1.058 132 V CA 1.606 63.857 62.300 -0.081 0.000 1.064 132 V CB -0.635 31.238 31.823 0.083 0.000 0.675 132 V HN 0.459 nan 8.190 nan 0.000 0.461 133 A N 0.139 122.869 122.820 -0.149 0.000 1.902 133 A HA -0.126 4.196 4.320 0.003 0.000 0.217 133 A C 2.387 179.805 177.584 -0.277 0.000 1.181 133 A CA 2.000 53.945 52.037 -0.153 0.000 0.623 133 A CB -0.707 18.233 19.000 -0.101 0.000 0.818 133 A HN 0.569 nan 8.150 nan 0.000 0.443 134 A N -0.876 121.673 122.820 -0.452 0.000 2.067 134 A HA -0.064 4.257 4.320 0.003 0.000 0.219 134 A C 1.991 179.380 177.584 -0.326 0.000 1.158 134 A CA 1.488 53.273 52.037 -0.420 0.000 0.661 134 A CB -0.220 18.467 19.000 -0.522 0.000 0.801 134 A HN 0.334 nan 8.150 nan 0.000 0.452 135 K N -1.398 118.753 120.400 -0.415 0.000 2.305 135 K HA 0.062 4.384 4.320 0.003 0.000 0.199 135 K C 1.298 177.599 176.600 -0.498 0.000 1.047 135 K CA 0.830 56.759 56.287 -0.596 0.000 0.976 135 K CB -0.363 31.354 32.500 -1.306 0.000 0.765 135 K HN 0.776 nan 8.250 nan 0.000 0.474 136 G N 1.310 109.936 108.800 -0.290 0.000 2.143 136 G HA2 -0.267 3.695 3.960 0.003 0.000 0.248 136 G HA3 -0.267 3.695 3.960 0.003 0.000 0.248 136 G C 0.388 175.335 174.900 0.078 0.000 0.991 136 G CA 0.342 45.451 45.100 0.015 0.000 0.689 136 G HN 0.219 nan 8.290 nan 0.000 0.522 137 Y N -0.338 119.977 120.300 0.026 0.000 2.616 137 Y HA 0.317 4.868 4.550 0.003 0.000 0.296 137 Y C 1.799 177.674 175.900 -0.041 0.000 1.154 137 Y CA 0.313 58.413 58.100 0.001 0.000 1.325 137 Y CB -0.406 38.063 38.460 0.014 0.000 1.007 137 Y HN 0.652 nan 8.280 nan 0.000 0.542 138 V N -4.304 115.653 119.914 0.071 0.000 3.074 138 V HA 0.437 4.558 4.120 0.003 0.000 0.314 138 V C 0.579 176.576 176.094 -0.162 0.000 1.117 138 V CA -1.045 61.242 62.300 -0.021 0.000 1.014 138 V CB 2.107 33.940 31.823 0.016 0.000 1.057 138 V HN -0.176 nan 8.190 nan 0.000 0.438 139 D N 0.703 120.999 120.400 -0.173 0.000 2.149 139 D HA 0.068 4.709 4.640 0.003 0.000 0.201 139 D C 0.643 176.853 176.300 -0.150 0.000 0.972 139 D CA 1.405 55.260 54.000 -0.242 0.000 0.835 139 D CB 0.284 40.985 40.800 -0.165 0.000 0.966 139 D HN 0.555 nan 8.370 nan 0.000 0.476 140 R N -0.782 119.669 120.500 -0.082 0.000 2.604 140 R HA 0.678 5.020 4.340 0.003 0.000 0.270 140 R C -1.363 174.984 176.300 0.078 0.000 1.052 140 R CA -0.569 55.519 56.100 -0.019 0.000 0.902 140 R CB 2.631 32.806 30.300 -0.208 0.000 1.233 140 R HN -0.057 nan 8.270 nan 0.000 0.455 141 A N 1.895 124.816 122.820 0.169 0.000 2.386 141 A HA 0.765 5.086 4.320 0.003 0.000 0.311 141 A C -1.122 176.403 177.584 -0.099 0.000 1.068 141 A CA -0.641 51.422 52.037 0.043 0.000 0.743 141 A CB 1.876 20.882 19.000 0.010 0.000 1.258 141 A HN 0.320 nan 8.150 nan 0.000 0.429 142 V N 0.974 120.753 119.914 -0.225 0.000 2.588 142 V HA 0.771 4.893 4.120 0.003 0.000 0.304 142 V C 0.473 176.276 176.094 -0.484 0.000 1.042 142 V CA -0.098 61.921 62.300 -0.467 0.000 0.877 142 V CB 1.941 33.620 31.823 -0.240 0.000 0.996 142 V HN 1.302 nan 8.190 nan 0.000 0.425 143 G N 2.622 110.955 108.800 -0.778 0.000 2.590 143 G HA2 0.638 4.599 3.960 0.003 0.000 0.310 143 G HA3 0.638 4.599 3.960 0.003 0.000 0.310 143 G C -1.837 172.884 174.900 -0.299 0.000 1.347 143 G CA -0.401 44.494 45.100 -0.341 0.000 0.963 143 G HN 0.434 nan 8.290 nan 0.000 0.494 144 Y N 1.656 121.646 120.300 -0.517 0.000 2.331 144 Y HA 0.325 4.877 4.550 0.003 0.000 0.338 144 Y C 0.228 175.609 175.900 -0.864 0.000 0.976 144 Y CA -0.857 56.790 58.100 -0.756 0.000 1.137 144 Y CB 0.944 38.640 38.460 -1.274 0.000 1.172 144 Y HN 0.746 nan 8.280 nan 0.000 0.478 145 Y N 0.190 120.546 120.300 0.093 0.000 2.967 145 Y HA -0.238 4.314 4.550 0.002 0.000 0.208 145 Y C 0.640 176.591 175.900 0.084 0.000 1.214 145 Y CA -0.203 57.940 58.100 0.071 0.000 0.915 145 Y CB -1.949 36.466 38.460 -0.075 0.000 1.218 145 Y HN 0.695 nan 8.280 nan 0.000 0.472 146 G N 0.060 108.957 108.800 0.161 0.000 2.527 146 G HA2 0.452 4.414 3.960 0.003 0.000 0.248 146 G HA3 0.452 4.414 3.960 0.003 0.000 0.248 146 G C -0.326 174.646 174.900 0.119 0.000 1.231 146 G CA -0.264 44.910 45.100 0.122 0.000 0.838 146 G HN 0.466 nan 8.290 nan 0.000 0.570 147 V N 1.396 121.348 119.914 0.063 0.000 2.481 147 V HA 0.636 4.758 4.120 0.003 0.000 0.286 147 V C 1.305 177.449 176.094 0.083 0.000 1.042 147 V CA 0.883 63.201 62.300 0.030 0.000 0.928 147 V CB 0.935 32.708 31.823 -0.082 0.000 0.986 147 V HN 1.704 nan 8.190 nan 0.000 0.462 148 G N 3.299 112.150 108.800 0.086 0.000 2.148 148 G HA2 -0.239 3.722 3.960 0.003 0.000 0.254 148 G HA3 -0.239 3.722 3.960 0.003 0.000 0.254 148 G C 0.627 175.534 174.900 0.011 0.000 0.981 148 G CA 0.473 45.614 45.100 0.069 0.000 0.670 148 G HN 0.633 nan 8.290 nan 0.000 0.528 149 L N 0.767 121.957 121.223 -0.056 0.000 2.127 149 L HA -0.098 4.243 4.340 0.003 0.000 0.211 149 L C 2.974 179.745 176.870 -0.166 0.000 1.089 149 L CA 1.933 56.653 54.840 -0.200 0.000 0.757 149 L CB -0.390 41.442 42.059 -0.378 0.000 0.899 149 L HN 0.613 nan 8.230 nan 0.000 0.434 150 E N 1.367 121.511 120.200 -0.093 0.000 2.267 150 E HA -0.242 4.109 4.350 0.003 0.000 0.197 150 E C 1.248 177.841 176.600 -0.012 0.000 0.998 150 E CA 1.239 57.608 56.400 -0.051 0.000 0.830 150 E CB -0.234 29.454 29.700 -0.020 0.000 0.751 150 E HN 0.518 nan 8.360 nan 0.000 0.491 151 K N 0.037 120.438 120.400 0.001 0.000 2.417 151 K HA 0.103 4.424 4.320 0.003 0.000 0.196 151 K C 0.875 177.501 176.600 0.044 0.000 1.023 151 K CA 0.071 56.374 56.287 0.027 0.000 1.122 151 K CB 0.485 33.009 32.500 0.040 0.000 0.850 151 K HN 0.050 nan 8.250 nan 0.000 0.521 152 Q N 0.377 120.196 119.800 0.031 0.000 2.135 152 Q HA 0.127 4.468 4.340 0.003 0.000 0.231 152 Q C 1.058 177.138 176.000 0.133 0.000 0.817 152 Q CA -0.095 55.773 55.803 0.110 0.000 1.073 152 Q CB 0.625 29.460 28.738 0.161 0.000 1.176 152 Q HN 0.134 nan 8.270 nan 0.000 0.478 153 L N 1.381 122.651 121.223 0.078 0.000 2.187 153 L HA -0.216 4.125 4.340 0.003 0.000 0.213 153 L C 1.775 178.711 176.870 0.109 0.000 1.100 153 L CA 2.041 56.944 54.840 0.104 0.000 0.765 153 L CB -1.243 40.866 42.059 0.083 0.000 0.904 153 L HN 0.489 nan 8.230 nan 0.000 0.437 154 N N -0.862 117.894 118.700 0.093 0.000 2.443 154 N HA -0.204 4.537 4.740 0.003 0.000 0.184 154 N C 1.497 177.049 175.510 0.070 0.000 1.037 154 N CA 0.954 54.045 53.050 0.069 0.000 0.896 154 N CB -0.252 38.265 38.487 0.051 0.000 0.959 154 N HN 0.255 nan 8.380 nan 0.000 0.442 155 K N 0.015 120.490 120.400 0.124 0.000 2.393 155 K HA 0.148 4.469 4.320 0.003 0.000 0.193 155 K C 1.326 177.953 176.600 0.045 0.000 1.026 155 K CA -0.085 56.246 56.287 0.073 0.000 1.064 155 K CB 0.331 32.890 32.500 0.099 0.000 0.833 155 K HN 0.017 nan 8.250 nan 0.000 0.521 156 V N 2.611 122.591 119.914 0.109 0.000 2.250 156 V HA -0.248 3.873 4.120 0.003 0.000 0.250 156 V C -0.854 175.209 176.094 -0.051 0.000 1.060 156 V CA 2.109 64.420 62.300 0.018 0.000 1.030 156 V CB -1.115 30.702 31.823 -0.011 0.000 0.643 156 V HN 0.307 nan 8.190 nan 0.000 0.445 157 P HA -0.149 nan 4.420 nan 0.000 0.225 157 P C 1.213 178.471 177.300 -0.071 0.000 1.148 157 P CA 1.293 64.367 63.100 -0.044 0.000 0.779 157 P CB -0.023 31.663 31.700 -0.024 0.000 0.780 158 E N -0.497 119.648 120.200 -0.091 0.000 2.371 158 E HA 0.041 4.393 4.350 0.003 0.000 0.194 158 E C 0.341 176.844 176.600 -0.161 0.000 1.012 158 E CA -0.057 56.271 56.400 -0.120 0.000 0.860 158 E CB 0.073 29.696 29.700 -0.128 0.000 0.811 158 E HN 0.072 nan 8.360 nan 0.000 0.502 159 V N 2.520 122.326 119.914 -0.179 0.000 2.479 159 V HA -0.018 4.104 4.120 0.003 0.000 0.281 159 V C 0.885 176.878 176.094 -0.167 0.000 1.031 159 V CA 0.550 62.736 62.300 -0.189 0.000 1.038 159 V CB 0.967 32.673 31.823 -0.195 0.000 0.981 159 V HN 0.102 nan 8.190 nan 0.000 0.478 160 K N 3.272 123.535 120.400 -0.228 0.000 2.413 160 K HA 0.306 4.627 4.320 0.003 0.000 0.204 160 K C 0.122 176.388 176.600 -0.556 0.000 1.041 160 K CA 0.016 56.088 56.287 -0.358 0.000 1.082 160 K CB 0.325 32.539 32.500 -0.476 0.000 0.871 160 K HN 0.676 nan 8.250 nan 0.000 0.535 161 H N 0.288 119.337 119.070 -0.034 0.000 2.821 161 H HA 0.348 4.906 4.556 0.003 0.000 0.373 161 H C -2.514 172.827 175.328 0.022 0.000 1.165 161 H CA -2.237 53.801 56.048 -0.016 0.000 1.154 161 H CB 1.810 31.558 29.762 -0.023 0.000 1.765 161 H HN -0.235 nan 8.280 nan 0.000 0.549 162 P HA 0.226 nan 4.420 nan 0.000 0.266 162 P C -1.042 176.482 177.300 0.373 0.000 1.195 162 P CA -0.057 63.185 63.100 0.237 0.000 0.768 162 P CB 0.573 32.369 31.700 0.160 0.000 0.838 163 A N 2.947 125.969 122.820 0.337 0.000 2.455 163 A HA 0.661 4.982 4.320 0.003 0.000 0.300 163 A C -1.629 175.826 177.584 -0.216 0.000 1.040 163 A CA -0.605 51.504 52.037 0.120 0.000 0.697 163 A CB 1.047 20.172 19.000 0.208 0.000 1.265 163 A HN 0.512 nan 8.150 nan 0.000 0.407 164 L N 1.818 122.535 121.223 -0.843 0.000 2.365 164 L HA 0.931 5.273 4.340 0.003 0.000 0.273 164 L C -1.847 174.280 176.870 -1.238 0.000 1.000 164 L CA -0.460 53.792 54.840 -0.981 0.000 0.819 164 L CB 1.108 42.207 42.059 -1.599 0.000 1.284 164 L HN 0.534 nan 8.230 nan 0.000 0.418 165 F N 3.384 123.033 119.950 -0.501 0.000 2.520 165 F HA 0.537 5.066 4.527 0.002 0.000 0.322 165 F C -0.167 175.282 175.800 -0.585 0.000 1.103 165 F CA -0.511 57.207 58.000 -0.470 0.000 0.926 165 F CB 1.581 40.447 39.000 -0.224 0.000 1.154 165 F HN 0.402 nan 8.300 nan 0.000 0.453 166 H N 4.881 123.856 119.070 -0.158 0.000 2.511 166 H HA 0.514 5.072 4.556 0.003 0.000 0.328 166 H C -0.621 174.791 175.328 0.141 0.000 1.044 166 H CA -0.570 55.503 56.048 0.042 0.000 1.212 166 H CB 1.572 31.162 29.762 -0.287 0.000 1.428 166 H HN 0.385 nan 8.280 nan 0.000 0.483 167 M N 1.684 121.442 119.600 0.263 0.000 2.395 167 M HA 0.303 4.785 4.480 0.003 0.000 0.307 167 M C 0.780 177.362 176.300 0.470 0.000 1.091 167 M CA -0.823 54.573 55.300 0.160 0.000 0.919 167 M CB 2.032 34.184 32.600 -0.748 0.000 1.662 167 M HN 0.631 nan 8.290 nan 0.000 0.440 168 G N 0.564 109.718 108.800 0.591 0.000 2.390 168 G HA2 0.461 4.423 3.960 0.003 0.000 0.270 168 G HA3 0.461 4.423 3.960 0.003 0.000 0.270 168 G C 0.764 175.959 174.900 0.490 0.000 1.211 168 G CA -0.362 45.021 45.100 0.472 0.000 0.842 168 G HN 0.954 nan 8.290 nan 0.000 0.519 169 G N 0.069 109.101 108.800 0.388 0.000 2.813 169 G HA2 0.022 3.984 3.960 0.003 0.000 0.209 169 G HA3 0.022 3.984 3.960 0.003 0.000 0.209 169 G C 1.025 176.038 174.900 0.188 0.000 1.150 169 G CA 0.144 45.426 45.100 0.303 0.000 0.785 169 G HN 0.594 nan 8.290 nan 0.000 0.535 170 Q N 0.162 120.072 119.800 0.183 0.000 2.157 170 Q HA 0.105 4.446 4.340 0.003 0.000 0.229 170 Q C -0.714 175.393 176.000 0.178 0.000 0.827 170 Q CA -0.415 55.467 55.803 0.131 0.000 1.055 170 Q CB 0.844 29.630 28.738 0.079 0.000 1.157 170 Q HN 0.195 nan 8.270 nan 0.000 0.482 171 D N -0.188 120.372 120.400 0.266 0.000 2.325 171 D HA -0.040 4.601 4.640 0.003 0.000 0.251 171 D C 0.787 177.256 176.300 0.282 0.000 1.196 171 D CA 0.074 54.268 54.000 0.324 0.000 0.866 171 D CB 0.926 42.007 40.800 0.468 0.000 1.101 171 D HN 0.147 nan 8.370 nan 0.000 0.476 172 H N 3.788 122.879 119.070 0.035 0.000 2.489 172 H HA -0.124 4.434 4.556 0.003 0.000 0.295 172 H C 1.057 176.324 175.328 -0.101 0.000 1.082 172 H CA 1.133 57.130 56.048 -0.084 0.000 1.295 172 H CB -0.080 29.563 29.762 -0.199 0.000 1.380 172 H HN 0.427 nan 8.280 nan 0.000 0.548 173 F N -0.833 119.162 119.950 0.075 0.000 2.604 173 F HA 0.042 4.571 4.527 0.002 0.000 0.298 173 F C 0.934 176.775 175.800 0.068 0.000 1.131 173 F CA 0.426 58.436 58.000 0.017 0.000 1.457 173 F CB 0.433 39.455 39.000 0.037 0.000 1.095 173 F HN -0.091 nan 8.300 nan 0.000 0.574 174 V N 2.401 122.490 119.914 0.292 0.000 2.313 174 V HA 0.240 4.362 4.120 0.003 0.000 0.262 174 V C -2.126 174.069 176.094 0.168 0.000 1.011 174 V CA -1.715 60.729 62.300 0.239 0.000 0.858 174 V CB 0.071 32.095 31.823 0.334 0.000 1.104 174 V HN -0.141 nan 8.190 nan 0.000 0.456 175 P HA 0.157 nan 4.420 nan 0.000 0.271 175 P C 1.152 178.467 177.300 0.026 0.000 1.233 175 P CA 0.231 63.376 63.100 0.075 0.000 0.789 175 P CB 1.242 32.971 31.700 0.050 0.000 0.951 176 A N 3.072 125.889 122.820 -0.005 0.000 1.929 176 A HA -0.201 4.121 4.320 0.003 0.000 0.221 176 A C -0.350 177.190 177.584 -0.072 0.000 1.211 176 A CA 2.420 54.422 52.037 -0.058 0.000 0.657 176 A CB -2.661 16.307 19.000 -0.053 0.000 0.827 176 A HN 0.537 nan 8.150 nan 0.000 0.462 177 P HA -0.048 nan 4.420 nan 0.000 0.217 177 P C 1.559 178.836 177.300 -0.039 0.000 1.151 177 P CA 1.664 64.740 63.100 -0.041 0.000 0.828 177 P CB -0.263 31.424 31.700 -0.022 0.000 0.788 178 S N -0.102 115.588 115.700 -0.017 0.000 2.383 178 S HA -0.132 4.339 4.470 0.003 0.000 0.227 178 S C 2.116 176.708 174.600 -0.013 0.000 1.026 178 S CA 0.976 59.176 58.200 0.000 0.000 0.981 178 S CB -0.636 62.589 63.200 0.041 0.000 0.818 178 S HN 0.180 nan 8.310 nan 0.000 0.472 179 R N 1.258 121.722 120.500 -0.059 0.000 2.081 179 R HA -0.073 4.269 4.340 0.003 0.000 0.235 179 R C 2.441 178.600 176.300 -0.234 0.000 1.131 179 R CA 1.458 57.433 56.100 -0.209 0.000 0.960 179 R CB -0.261 29.768 30.300 -0.451 0.000 0.856 179 R HN 0.406 nan 8.270 nan 0.000 0.436 180 Q N 0.346 120.040 119.800 -0.178 0.000 2.046 180 Q HA -0.139 4.202 4.340 0.003 0.000 0.200 180 Q C 2.244 178.200 176.000 -0.073 0.000 0.975 180 Q CA 1.501 57.222 55.803 -0.136 0.000 0.836 180 Q CB 0.002 28.680 28.738 -0.101 0.000 0.896 180 Q HN 0.443 nan 8.270 nan 0.000 0.428 181 L N 0.263 121.456 121.223 -0.050 0.000 2.046 181 L HA -0.223 4.119 4.340 0.003 0.000 0.208 181 L C 2.364 179.218 176.870 -0.026 0.000 1.077 181 L CA 0.934 55.759 54.840 -0.025 0.000 0.747 181 L CB -0.329 41.719 42.059 -0.020 0.000 0.896 181 L HN 0.303 nan 8.230 nan 0.000 0.432 182 I N -0.788 119.741 120.570 -0.069 0.000 2.179 182 I HA -0.277 3.894 4.170 0.003 0.000 0.242 182 I C 2.508 178.558 176.117 -0.113 0.000 1.088 182 I CA 1.476 62.648 61.300 -0.212 0.000 1.357 182 I CB -0.461 37.370 38.000 -0.282 0.000 1.051 182 I HN 0.227 nan 8.210 nan 0.000 0.409 183 T N 0.229 114.799 114.554 0.027 0.000 2.652 183 T HA -0.218 4.134 4.350 0.003 0.000 0.267 183 T C 1.764 176.511 174.700 0.078 0.000 1.039 183 T CA 1.681 63.837 62.100 0.093 0.000 1.153 183 T CB -0.304 68.570 68.868 0.010 0.000 0.863 183 T HN 0.415 nan 8.240 nan 0.000 0.428 184 E N 0.288 120.512 120.200 0.040 0.000 2.072 184 E HA -0.020 4.332 4.350 0.003 0.000 0.191 184 E C 2.563 179.216 176.600 0.089 0.000 0.985 184 E CA 0.855 57.285 56.400 0.049 0.000 0.801 184 E CB -0.359 29.352 29.700 0.019 0.000 0.750 184 E HN 0.526 nan 8.360 nan 0.000 0.452 185 G N 0.698 109.566 108.800 0.112 0.000 2.414 185 G HA2 -0.217 3.745 3.960 0.003 0.000 0.215 185 G HA3 -0.217 3.745 3.960 0.003 0.000 0.215 185 G C 1.156 176.221 174.900 0.274 0.000 1.188 185 G CA 0.306 45.507 45.100 0.168 0.000 0.783 185 G HN 0.112 nan 8.290 nan 0.000 0.537 186 F N 2.038 121.982 119.950 -0.010 0.000 2.365 186 F HA 0.102 4.630 4.527 0.002 0.000 0.300 186 F C 2.776 178.590 175.800 0.023 0.000 1.090 186 F CA 0.117 58.115 58.000 -0.002 0.000 1.408 186 F CB -0.815 38.163 39.000 -0.037 0.000 1.060 186 F HN 0.180 nan 8.300 nan 0.000 0.534 187 G N -0.500 108.431 108.800 0.219 0.000 2.470 187 G HA2 -0.135 3.827 3.960 0.003 0.000 0.220 187 G HA3 -0.135 3.827 3.960 0.003 0.000 0.220 187 G C 1.822 176.774 174.900 0.088 0.000 1.121 187 G CA 0.745 45.923 45.100 0.129 0.000 0.766 187 G HN 0.420 nan 8.290 nan 0.000 0.553 188 A N -0.226 122.644 122.820 0.083 0.000 2.167 188 A HA 0.149 4.471 4.320 0.003 0.000 0.214 188 A C 1.178 178.782 177.584 0.033 0.000 1.151 188 A CA 0.458 52.525 52.037 0.050 0.000 0.735 188 A CB -0.041 18.987 19.000 0.046 0.000 0.802 188 A HN 0.315 nan 8.150 nan 0.000 0.467 189 N N -0.193 118.527 118.700 0.033 0.000 2.524 189 N HA 0.290 5.032 4.740 0.003 0.000 0.261 189 N C -2.404 173.122 175.510 0.027 0.000 0.998 189 N CA -2.308 50.748 53.050 0.010 0.000 0.915 189 N CB 1.706 40.177 38.487 -0.027 0.000 1.187 189 N HN -0.119 nan 8.380 nan 0.000 0.507 190 P HA -0.082 nan 4.420 nan 0.000 0.223 190 P C 1.255 178.587 177.300 0.053 0.000 1.144 190 P CA 0.790 63.916 63.100 0.042 0.000 0.783 190 P CB 0.508 32.229 31.700 0.035 0.000 0.771 191 L N -1.762 119.486 121.223 0.041 0.000 2.478 191 L HA 0.028 4.370 4.340 0.003 0.000 0.223 191 L C 1.223 178.152 176.870 0.100 0.000 1.140 191 L CA 0.287 55.164 54.840 0.063 0.000 0.842 191 L CB -0.334 41.736 42.059 0.019 0.000 0.953 191 L HN -0.029 nan 8.230 nan 0.000 0.452 192 L N 0.414 121.685 121.223 0.079 0.000 2.289 192 L HA 0.292 4.634 4.340 0.003 0.000 0.285 192 L C -0.358 176.592 176.870 0.133 0.000 1.049 192 L CA -0.113 54.801 54.840 0.124 0.000 0.804 192 L CB 1.346 43.428 42.059 0.037 0.000 1.195 192 L HN 0.104 nan 8.230 nan 0.000 0.428 193 Q N 3.321 123.187 119.800 0.109 0.000 2.330 193 Q HA 0.611 4.953 4.340 0.003 0.000 0.269 193 Q C -1.356 174.595 176.000 -0.081 0.000 1.022 193 Q CA -0.678 55.102 55.803 -0.040 0.000 0.796 193 Q CB 3.216 31.870 28.738 -0.139 0.000 1.271 193 Q HN 0.345 nan 8.270 nan 0.000 0.450 194 V N 2.374 122.172 119.914 -0.193 0.000 2.656 194 V HA 0.427 4.549 4.120 0.003 0.000 0.307 194 V C -0.659 175.096 176.094 -0.565 0.000 1.051 194 V CA -0.865 61.262 62.300 -0.288 0.000 0.893 194 V CB 1.827 33.510 31.823 -0.234 0.000 0.999 194 V HN 0.746 nan 8.190 nan 0.000 0.426 195 H N 2.037 120.920 119.070 -0.311 0.000 2.538 195 H HA 0.399 4.957 4.556 0.003 0.000 0.353 195 H C -1.471 173.548 175.328 -0.515 0.000 1.109 195 H CA -0.541 55.333 56.048 -0.290 0.000 1.192 195 H CB 1.865 31.522 29.762 -0.176 0.000 1.555 195 H HN 0.655 nan 8.280 nan 0.000 0.518 196 W N 2.111 123.342 121.300 -0.115 0.000 2.520 196 W HA 0.330 4.992 4.660 0.003 0.000 0.323 196 W C -0.686 175.625 176.519 -0.346 0.000 1.062 196 W CA -0.647 56.656 57.345 -0.070 0.000 1.215 196 W CB 0.861 30.297 29.460 -0.040 0.000 1.340 196 W HN 0.454 nan 8.180 nan 0.000 0.516 197 Y N 3.071 123.470 120.300 0.165 0.000 2.575 197 Y HA 0.144 4.696 4.550 0.003 0.000 0.326 197 Y C 1.444 177.341 175.900 -0.006 0.000 0.979 197 Y CA -0.837 57.234 58.100 -0.048 0.000 1.286 197 Y CB 0.739 38.950 38.460 -0.414 0.000 1.093 197 Y HN 0.442 nan 8.280 nan 0.000 0.501 198 E N 1.590 121.839 120.200 0.082 0.000 2.108 198 E HA -0.267 4.085 4.350 0.003 0.000 0.203 198 E C 0.741 177.367 176.600 0.044 0.000 1.022 198 E CA 1.507 57.945 56.400 0.064 0.000 0.823 198 E CB 0.181 29.896 29.700 0.024 0.000 0.744 198 E HN 0.616 nan 8.360 nan 0.000 0.456 199 E N -0.161 120.046 120.200 0.011 0.000 2.411 199 E HA 0.304 4.655 4.350 0.003 0.000 0.204 199 E C -0.999 175.585 176.600 -0.026 0.000 1.059 199 E CA -0.183 56.215 56.400 -0.005 0.000 1.112 199 E CB 0.471 30.158 29.700 -0.021 0.000 1.168 199 E HN 0.223 nan 8.360 nan 0.000 0.445 200 A N -0.834 121.965 122.820 -0.034 0.000 2.374 200 A HA 0.835 5.157 4.320 0.003 0.000 0.317 200 A C 0.491 178.124 177.584 0.083 0.000 1.094 200 A CA -0.267 51.724 52.037 -0.076 0.000 0.765 200 A CB 1.453 20.172 19.000 -0.468 0.000 1.268 200 A HN 0.294 nan 8.150 nan 0.000 0.438 201 G N -0.700 108.186 108.800 0.143 0.000 3.039 201 G HA2 0.479 4.441 3.960 0.003 0.000 0.159 201 G HA3 0.479 4.441 3.960 0.003 0.000 0.159 201 G C -0.447 174.613 174.900 0.266 0.000 1.284 201 G CA -0.373 44.858 45.100 0.217 0.000 0.996 201 G HN 0.898 nan 8.290 nan 0.000 0.592 202 H N -0.558 118.568 119.070 0.093 0.000 2.690 202 H HA 0.347 4.905 4.556 0.002 0.000 0.365 202 H C 1.009 176.081 175.328 -0.427 0.000 1.142 202 H CA 1.213 57.187 56.048 -0.123 0.000 1.417 202 H CB 0.767 30.631 29.762 0.169 0.000 1.446 202 H HN 0.431 nan 8.280 nan 0.000 0.599 203 S N 2.105 116.887 115.700 -1.529 0.000 3.476 203 S HA -0.282 4.189 4.470 0.003 0.000 0.309 203 S C 1.060 175.366 174.600 -0.490 0.000 1.222 203 S CA 0.909 58.542 58.200 -0.945 0.000 0.922 203 S CB -2.262 60.761 63.200 -0.294 0.000 1.023 203 S HN 0.725 nan 8.310 nan 0.000 0.591 204 F N -0.063 119.608 119.950 -0.465 0.000 2.546 204 F HA 0.405 4.934 4.527 0.003 0.000 0.298 204 F C 1.695 177.503 175.800 0.013 0.000 1.120 204 F CA 0.519 58.438 58.000 -0.136 0.000 1.456 204 F CB -0.572 38.356 39.000 -0.121 0.000 1.088 204 F HN 0.311 nan 8.300 nan 0.000 0.572 205 A N 0.496 123.262 122.820 -0.089 0.000 2.308 205 A HA 0.229 4.551 4.320 0.003 0.000 0.217 205 A C 1.060 178.651 177.584 0.011 0.000 1.216 205 A CA -0.442 51.633 52.037 0.063 0.000 0.864 205 A CB -0.382 18.583 19.000 -0.058 0.000 0.902 205 A HN 0.369 nan 8.150 nan 0.000 0.499 206 R N 0.828 121.211 120.500 -0.194 0.000 2.229 206 R HA 0.272 4.613 4.340 0.003 0.000 0.332 206 R C 1.381 177.462 176.300 -0.364 0.000 0.989 206 R CA 0.591 56.339 56.100 -0.587 0.000 0.842 206 R CB 0.598 30.268 30.300 -1.050 0.000 1.119 206 R HN 0.320 nan 8.270 nan 0.000 0.456 207 T N 0.039 114.252 114.554 -0.569 0.000 2.737 207 T HA -0.232 4.120 4.350 0.003 0.000 0.269 207 T C 1.654 176.043 174.700 -0.517 0.000 1.040 207 T CA 1.814 63.337 62.100 -0.961 0.000 1.142 207 T CB -0.299 68.103 68.868 -0.778 0.000 0.861 207 T HN 0.592 nan 8.240 nan 0.000 0.456 208 S N 0.440 115.933 115.700 -0.344 0.000 2.607 208 S HA 0.186 4.658 4.470 0.003 0.000 0.224 208 S C 0.940 175.422 174.600 -0.195 0.000 0.969 208 S CA 0.011 58.067 58.200 -0.241 0.000 0.927 208 S CB -0.482 62.581 63.200 -0.230 0.000 0.772 208 S HN 0.570 nan 8.310 nan 0.000 0.533 209 S N 1.073 116.669 115.700 -0.173 0.000 2.617 209 S HA 0.435 4.906 4.470 0.003 0.000 0.283 209 S C 1.239 175.835 174.600 -0.007 0.000 1.189 209 S CA -0.127 58.016 58.200 -0.096 0.000 1.036 209 S CB 1.339 64.491 63.200 -0.080 0.000 1.014 209 S HN 0.508 nan 8.310 nan 0.000 0.522 210 S N 2.656 118.359 115.700 0.005 0.000 2.515 210 S HA 0.056 4.527 4.470 0.003 0.000 0.231 210 S C 1.618 176.253 174.600 0.057 0.000 0.987 210 S CA 0.629 58.848 58.200 0.032 0.000 0.936 210 S CB -0.571 62.643 63.200 0.025 0.000 0.766 210 S HN 0.882 nan 8.310 nan 0.000 0.528 211 G N -0.163 108.673 108.800 0.060 0.000 2.920 211 G HA2 0.061 4.022 3.960 0.003 0.000 0.208 211 G HA3 0.061 4.022 3.960 0.003 0.000 0.208 211 G C 0.111 175.071 174.900 0.100 0.000 1.159 211 G CA -0.500 44.641 45.100 0.069 0.000 0.784 211 G HN 0.557 nan 8.290 nan 0.000 0.535 212 Y N 1.224 121.515 120.300 -0.016 0.000 2.721 212 Y HA 0.284 4.835 4.550 0.003 0.000 0.329 212 Y C -0.400 175.522 175.900 0.035 0.000 1.211 212 Y CA -0.015 58.084 58.100 -0.002 0.000 1.512 212 Y CB 0.756 39.187 38.460 -0.048 0.000 1.249 212 Y HN -0.120 nan 8.280 nan 0.000 0.549 213 V N 8.361 127.926 119.914 -0.581 0.000 2.398 213 V HA 0.331 4.453 4.120 0.003 0.000 0.282 213 V C 0.729 176.418 176.094 -0.674 0.000 1.014 213 V CA -0.141 61.895 62.300 -0.441 0.000 0.838 213 V CB 0.596 32.285 31.823 -0.225 0.000 1.018 213 V HN 1.047 nan 8.190 nan 0.000 0.432 214 A N 3.879 126.287 122.820 -0.687 0.000 1.908 214 A HA -0.148 4.174 4.320 0.003 0.000 0.218 214 A C 2.331 179.791 177.584 -0.207 0.000 1.181 214 A CA 2.457 54.221 52.037 -0.454 0.000 0.627 214 A CB -0.339 18.593 19.000 -0.115 0.000 0.818 214 A HN 1.010 nan 8.150 nan 0.000 0.445 215 S N -0.069 115.540 115.700 -0.151 0.000 2.383 215 S HA 0.118 4.590 4.470 0.003 0.000 0.227 215 S C 2.064 176.623 174.600 -0.068 0.000 1.026 215 S CA 1.206 59.361 58.200 -0.076 0.000 0.981 215 S CB -0.582 62.588 63.200 -0.050 0.000 0.818 215 S HN 0.864 nan 8.310 nan 0.000 0.472 216 A N 2.053 124.789 122.820 -0.140 0.000 1.897 216 A HA 0.460 4.781 4.320 0.003 0.000 0.215 216 A C 2.513 180.018 177.584 -0.132 0.000 1.181 216 A CA 1.389 53.301 52.037 -0.209 0.000 0.620 216 A CB -1.391 17.245 19.000 -0.606 0.000 0.821 216 A HN 0.781 nan 8.150 nan 0.000 0.443 217 A N 0.050 122.876 122.820 0.010 0.000 1.902 217 A HA 0.158 4.479 4.320 0.003 0.000 0.217 217 A C 2.491 180.103 177.584 0.046 0.000 1.181 217 A CA 2.067 54.190 52.037 0.143 0.000 0.623 217 A CB -0.996 18.050 19.000 0.078 0.000 0.818 217 A HN 1.005 nan 8.150 nan 0.000 0.443 218 A N -0.481 122.345 122.820 0.010 0.000 1.877 218 A HA -0.046 4.276 4.320 0.003 0.000 0.216 218 A C 2.150 179.761 177.584 0.045 0.000 1.186 218 A CA 1.792 53.847 52.037 0.029 0.000 0.620 218 A CB -0.620 18.396 19.000 0.027 0.000 0.822 218 A HN 0.762 nan 8.150 nan 0.000 0.443 219 L N -0.469 120.780 121.223 0.043 0.000 2.109 219 L HA 0.062 4.404 4.340 0.003 0.000 0.207 219 L C 2.590 179.489 176.870 0.049 0.000 1.086 219 L CA 2.035 56.921 54.840 0.077 0.000 0.760 219 L CB -0.745 41.398 42.059 0.139 0.000 0.910 219 L HN 0.320 nan 8.230 nan 0.000 0.437 220 A N -0.284 122.482 122.820 -0.090 0.000 1.902 220 A HA -0.244 4.078 4.320 0.003 0.000 0.217 220 A C 2.115 179.555 177.584 -0.240 0.000 1.181 220 A CA 2.065 53.821 52.037 -0.469 0.000 0.623 220 A CB -0.999 17.507 19.000 -0.824 0.000 0.818 220 A HN 0.685 nan 8.150 nan 0.000 0.443 221 N N -0.118 118.603 118.700 0.035 0.000 2.166 221 N HA -0.208 4.534 4.740 0.003 0.000 0.186 221 N C 1.841 177.542 175.510 0.317 0.000 1.019 221 N CA 1.420 54.629 53.050 0.265 0.000 0.856 221 N CB -0.217 38.345 38.487 0.125 0.000 0.993 221 N HN 0.839 nan 8.380 nan 0.000 0.426 222 E N 1.524 121.845 120.200 0.200 0.000 2.106 222 E HA -0.145 4.207 4.350 0.003 0.000 0.192 222 E C 1.798 178.507 176.600 0.182 0.000 0.984 222 E CA 0.688 57.206 56.400 0.197 0.000 0.806 222 E CB -0.156 29.630 29.700 0.143 0.000 0.750 222 E HN 0.284 nan 8.360 nan 0.000 0.458 223 R N 0.499 121.090 120.500 0.153 0.000 2.096 223 R HA -0.045 4.296 4.340 0.003 0.000 0.235 223 R C 2.381 178.822 176.300 0.236 0.000 1.127 223 R CA 1.847 58.050 56.100 0.171 0.000 0.968 223 R CB -0.354 30.043 30.300 0.161 0.000 0.861 223 R HN 0.222 nan 8.270 nan 0.000 0.440 224 T N 1.588 116.306 114.554 0.273 0.000 2.708 224 T HA -0.104 4.248 4.350 0.003 0.000 0.266 224 T C 1.845 176.693 174.700 0.247 0.000 1.037 224 T CA 1.106 63.383 62.100 0.295 0.000 1.146 224 T CB -0.149 68.959 68.868 0.399 0.000 0.865 224 T HN 0.131 nan 8.240 nan 0.000 0.435 225 L N 0.867 122.226 121.223 0.226 0.000 2.046 225 L HA -0.137 4.205 4.340 0.003 0.000 0.208 225 L C 2.494 179.469 176.870 0.174 0.000 1.077 225 L CA 1.201 56.133 54.840 0.154 0.000 0.747 225 L CB -0.629 41.528 42.059 0.162 0.000 0.896 225 L HN 0.187 nan 8.230 nan 0.000 0.432 226 D N -0.289 120.224 120.400 0.190 0.000 2.144 226 D HA -0.214 4.427 4.640 0.003 0.000 0.199 226 D C 1.902 178.323 176.300 0.201 0.000 0.984 226 D CA 1.245 55.348 54.000 0.172 0.000 0.834 226 D CB -0.168 40.731 40.800 0.164 0.000 0.955 226 D HN 0.229 nan 8.370 nan 0.000 0.465 227 F N 0.752 120.743 119.950 0.069 0.000 2.325 227 F HA 0.028 4.556 4.527 0.002 0.000 0.299 227 F C 1.944 177.760 175.800 0.026 0.000 1.090 227 F CA 0.763 58.789 58.000 0.044 0.000 1.392 227 F CB 0.054 39.071 39.000 0.029 0.000 1.053 227 F HN -0.123 nan 8.300 nan 0.000 0.521 228 L N -0.741 120.563 121.223 0.135 0.000 2.375 228 L HA 0.089 4.431 4.340 0.003 0.000 0.215 228 L C 2.654 179.586 176.870 0.103 0.000 1.108 228 L CA 0.609 55.459 54.840 0.017 0.000 0.830 228 L CB -0.942 41.055 42.059 -0.104 0.000 0.959 228 L HN 0.144 nan 8.230 nan 0.000 0.457 229 A N 1.414 124.315 122.820 0.135 0.000 1.940 229 A HA -0.197 4.125 4.320 0.003 0.000 0.221 229 A C -0.138 177.466 177.584 0.034 0.000 1.190 229 A CA 2.025 54.127 52.037 0.107 0.000 0.647 229 A CB -1.859 17.186 19.000 0.076 0.000 0.821 229 A HN 0.275 nan 8.150 nan 0.000 0.457 230 P HA -0.109 nan 4.420 nan 0.000 0.221 230 P C 1.120 178.399 177.300 -0.034 0.000 1.145 230 P CA 0.768 63.844 63.100 -0.040 0.000 0.795 230 P CB -0.141 31.507 31.700 -0.086 0.000 0.775 231 L N -1.512 119.707 121.223 -0.007 0.000 2.376 231 L HA -0.061 4.281 4.340 0.003 0.000 0.219 231 L C 1.138 178.013 176.870 0.008 0.000 1.133 231 L CA 0.468 55.314 54.840 0.010 0.000 0.816 231 L CB -0.791 41.307 42.059 0.065 0.000 0.933 231 L HN 0.087 nan 8.230 nan 0.000 0.449 232 Q N 1.337 121.128 119.800 -0.014 0.000 2.300 232 Q HA 0.096 4.437 4.340 0.003 0.000 0.280 232 Q C 0.289 176.253 176.000 -0.060 0.000 1.033 232 Q CA 0.097 55.849 55.803 -0.084 0.000 0.903 232 Q CB 0.793 29.439 28.738 -0.153 0.000 1.195 232 Q HN 0.296 nan 8.270 nan 0.000 0.386 233 S N 0.000 115.656 115.700 -0.073 0.000 2.498 233 S HA 0.000 4.472 4.470 0.003 0.000 0.327 233 S CA 0.000 58.175 58.200 -0.042 0.000 1.107 233 S CB 0.000 63.176 63.200 -0.040 0.000 0.593 233 S HN 0.000 nan 8.310 nan 0.000 0.517