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 1sbt_1_A DATA FIRST_RESID 1 DATA SEQUENCE AQSVPYGVSQ IKAPALHSQG YTGSNVKVAV IDSGIDSSHP DLKVAGGASM DATA SEQUENCE VPSETPNFQD DNSHGTHVAG TVAALNNSIG VLGVAPSSAL YAVKVLGDAG DATA SEQUENCE SGQYSWIING IEWAIANNMD VINMSLGGPS GSAALKAAVD KAVASGVVVV DATA SEQUENCE AAAGNEGSTG SSSTVGYPGK YPSVIAVGAV DSSNQRASFS SVGPELDVMA DATA SEQUENCE PGVSIQSTLP GNKYGAYNGT SMASPHVAGA AALILSKHPN WTNTQVRSSL DATA SEQUENCE QNTTTKLGDS FYYGKGLINV QAAAQ 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.536 177.584 -0.080 0.000 1.274 1 A CA 0.000 52.009 52.037 -0.047 0.000 0.836 1 A CB 0.000 18.980 19.000 -0.033 0.000 0.831 2 Q N 0.878 120.639 119.800 -0.066 0.000 2.337 2 Q HA 0.734 5.076 4.340 0.004 0.000 0.266 2 Q C -1.653 174.304 176.000 -0.072 0.000 1.023 2 Q CA -0.350 55.405 55.803 -0.079 0.000 0.829 2 Q CB 1.861 30.568 28.738 -0.052 0.000 1.306 2 Q HN 0.526 nan 8.270 nan 0.000 0.449 3 S N 2.327 117.971 115.700 -0.094 0.000 2.594 3 S HA 0.353 4.825 4.470 0.004 0.000 0.296 3 S C -0.897 173.676 174.600 -0.044 0.000 1.124 3 S CA -0.672 57.488 58.200 -0.066 0.000 1.011 3 S CB 1.802 64.953 63.200 -0.082 0.000 1.016 3 S HN 0.538 nan 8.310 nan 0.000 0.485 4 V N 4.987 124.893 119.914 -0.013 0.000 2.415 4 V HA 0.192 4.314 4.120 0.004 0.000 0.267 4 V C -2.030 174.079 176.094 0.025 0.000 1.042 4 V CA -1.352 60.953 62.300 0.008 0.000 1.000 4 V CB -0.324 31.514 31.823 0.026 0.000 1.015 4 V HN 0.634 nan 8.190 nan 0.000 0.478 5 P HA 0.032 nan 4.420 nan 0.000 0.267 5 P C 0.553 177.869 177.300 0.028 0.000 1.209 5 P CA -0.139 62.965 63.100 0.007 0.000 0.763 5 P CB 0.261 31.933 31.700 -0.046 0.000 0.816 6 Y N 2.835 123.172 120.300 0.063 0.000 2.139 6 Y HA -0.214 4.337 4.550 0.003 0.000 0.282 6 Y C 2.004 177.948 175.900 0.074 0.000 1.179 6 Y CA 2.097 60.231 58.100 0.057 0.000 1.161 6 Y CB -1.484 37.003 38.460 0.046 0.000 0.970 6 Y HN 0.362 nan 8.280 nan 0.000 0.511 7 G N 0.167 108.549 108.800 -0.697 0.000 2.511 7 G HA2 -0.093 3.869 3.960 0.004 0.000 0.217 7 G HA3 -0.093 3.869 3.960 0.004 0.000 0.217 7 G C 1.579 176.504 174.900 0.042 0.000 1.133 7 G CA 0.886 45.748 45.100 -0.397 0.000 0.792 7 G HN 0.418 nan 8.290 nan 0.000 0.539 8 V N 0.785 120.744 119.914 0.075 0.000 2.358 8 V HA -0.164 3.958 4.120 0.004 0.000 0.246 8 V C 3.007 179.132 176.094 0.052 0.000 1.047 8 V CA 2.207 64.562 62.300 0.091 0.000 1.035 8 V CB -0.191 31.660 31.823 0.048 0.000 0.658 8 V HN 0.475 nan 8.190 nan 0.000 0.452 9 S N -0.758 114.973 115.700 0.052 0.000 2.383 9 S HA -0.277 4.196 4.470 0.004 0.000 0.227 9 S C 2.047 176.674 174.600 0.045 0.000 1.026 9 S CA 1.832 60.059 58.200 0.044 0.000 0.981 9 S CB -0.336 62.898 63.200 0.058 0.000 0.818 9 S HN 0.689 nan 8.310 nan 0.000 0.472 10 Q N 0.422 120.263 119.800 0.068 0.000 2.508 10 Q HA -0.059 4.283 4.340 0.004 0.000 0.214 10 Q C 1.695 177.720 176.000 0.043 0.000 0.979 10 Q CA 1.415 57.260 55.803 0.070 0.000 0.911 10 Q CB -0.197 28.611 28.738 0.117 0.000 0.969 10 Q HN 0.916 nan 8.270 nan 0.000 0.504 11 I N -4.430 116.161 120.570 0.035 0.000 3.718 11 I HA 0.257 4.430 4.170 0.004 0.000 0.297 11 I C 0.006 176.132 176.117 0.015 0.000 1.220 11 I CA -0.087 61.231 61.300 0.029 0.000 1.381 11 I CB 0.556 38.583 38.000 0.044 0.000 1.238 11 I HN -0.098 nan 8.210 nan 0.000 0.448 12 K N 1.019 121.419 120.400 -0.001 0.000 3.119 12 K HA -0.029 4.293 4.320 0.004 0.000 0.240 12 K C 0.838 177.376 176.600 -0.104 0.000 1.263 12 K CA 0.349 56.615 56.287 -0.035 0.000 0.730 12 K CB -1.743 30.750 32.500 -0.011 0.000 1.820 12 K HN 0.501 nan 8.250 nan 0.000 0.550 13 A N 1.017 123.728 122.820 -0.182 0.000 1.978 13 A HA -0.098 4.224 4.320 0.004 0.000 0.220 13 A C -0.454 176.664 177.584 -0.776 0.000 1.170 13 A CA 1.552 53.305 52.037 -0.473 0.000 0.636 13 A CB -0.675 17.978 19.000 -0.578 0.000 0.810 13 A HN 0.325 nan 8.150 nan 0.000 0.448 14 P HA 0.043 nan 4.420 nan 0.000 0.233 14 P C 1.379 178.664 177.300 -0.025 0.000 1.167 14 P CA 1.307 64.331 63.100 -0.126 0.000 0.770 14 P CB 0.010 31.728 31.700 0.029 0.000 0.837 15 A N 0.244 123.029 122.820 -0.058 0.000 1.873 15 A HA -0.121 4.201 4.320 0.004 0.000 0.215 15 A C 2.042 179.641 177.584 0.026 0.000 1.186 15 A CA 1.391 53.426 52.037 -0.003 0.000 0.616 15 A CB -1.502 17.495 19.000 -0.004 0.000 0.823 15 A HN 0.091 nan 8.150 nan 0.000 0.442 16 L N -0.819 120.402 121.223 -0.003 0.000 2.217 16 L HA -0.079 4.263 4.340 0.004 0.000 0.211 16 L C 2.239 179.222 176.870 0.188 0.000 1.107 16 L CA 1.647 56.553 54.840 0.111 0.000 0.783 16 L CB -0.924 41.174 42.059 0.066 0.000 0.919 16 L HN 0.532 nan 8.230 nan 0.000 0.442 17 H N -1.478 117.618 119.070 0.043 0.000 2.326 17 H HA -0.079 4.479 4.556 0.003 0.000 0.301 17 H C 2.051 177.355 175.328 -0.040 0.000 1.081 17 H CA 1.167 57.218 56.048 0.003 0.000 1.334 17 H CB 0.152 29.914 29.762 0.000 0.000 1.385 17 H HN 0.378 nan 8.280 nan 0.000 0.504 18 S N 0.394 116.155 115.700 0.101 0.000 2.701 18 S HA -0.073 4.399 4.470 0.004 0.000 0.220 18 S C 1.628 176.210 174.600 -0.028 0.000 0.954 18 S CA 0.357 58.569 58.200 0.020 0.000 0.936 18 S CB 0.287 63.504 63.200 0.028 0.000 0.777 18 S HN 0.416 nan 8.310 nan 0.000 0.518 19 Q N 0.465 120.240 119.800 -0.041 0.000 2.378 19 Q HA 0.378 4.720 4.340 0.004 0.000 0.216 19 Q C 1.412 177.134 176.000 -0.464 0.000 0.892 19 Q CA 0.874 56.622 55.803 -0.092 0.000 0.931 19 Q CB 0.042 28.855 28.738 0.124 0.000 1.086 19 Q HN 0.675 nan 8.270 nan 0.000 0.528 20 G N -0.386 108.181 108.800 -0.388 0.000 2.278 20 G HA2 -0.231 3.731 3.960 0.004 0.000 0.210 20 G HA3 -0.231 3.731 3.960 0.004 0.000 0.210 20 G C -0.617 174.002 174.900 -0.469 0.000 1.000 20 G CA -0.023 44.771 45.100 -0.510 0.000 0.635 20 G HN 0.260 nan 8.290 nan 0.000 0.495 21 Y N 1.946 122.246 120.300 -0.001 0.000 2.365 21 Y HA 0.524 5.076 4.550 0.003 0.000 0.340 21 Y C 1.468 177.410 175.900 0.070 0.000 1.016 21 Y CA 0.205 58.304 58.100 -0.002 0.000 1.196 21 Y CB 1.498 39.932 38.460 -0.043 0.000 1.167 21 Y HN 0.196 nan 8.280 nan 0.000 0.509 22 T N -1.802 112.836 114.554 0.139 0.000 3.087 22 T HA 0.385 4.737 4.350 0.004 0.000 0.283 22 T C 1.011 175.755 174.700 0.073 0.000 0.956 22 T CA -0.036 62.119 62.100 0.093 0.000 0.894 22 T CB 0.017 68.839 68.868 -0.077 0.000 1.160 22 T HN 1.146 nan 8.240 nan 0.000 0.532 23 G N 1.400 110.249 108.800 0.082 0.000 2.248 23 G HA2 -0.278 3.684 3.960 0.004 0.000 0.252 23 G HA3 -0.278 3.684 3.960 0.004 0.000 0.252 23 G C 0.770 175.696 174.900 0.044 0.000 1.085 23 G CA 0.251 45.386 45.100 0.059 0.000 0.845 23 G HN 0.478 nan 8.290 nan 0.000 0.494 24 S N 0.188 115.910 115.700 0.037 0.000 2.359 24 S HA -0.160 4.312 4.470 0.004 0.000 0.222 24 S C 1.765 176.387 174.600 0.036 0.000 1.038 24 S CA 1.823 60.036 58.200 0.023 0.000 1.051 24 S CB -0.205 63.005 63.200 0.016 0.000 0.944 24 S HN 0.624 nan 8.310 nan 0.000 0.433 25 N N 0.703 119.427 118.700 0.039 0.000 2.322 25 N HA 0.203 4.945 4.740 0.004 0.000 0.216 25 N C -0.977 174.567 175.510 0.056 0.000 1.144 25 N CA 0.005 53.082 53.050 0.045 0.000 0.830 25 N CB 0.340 38.847 38.487 0.033 0.000 1.034 25 N HN 0.108 nan 8.380 nan 0.000 0.484 26 V N 0.619 120.571 119.914 0.064 0.000 2.472 26 V HA 0.342 4.464 4.120 0.004 0.000 0.290 26 V C 0.078 176.244 176.094 0.120 0.000 1.037 26 V CA -0.720 61.626 62.300 0.075 0.000 0.908 26 V CB 1.764 33.624 31.823 0.061 0.000 0.985 26 V HN 0.074 nan 8.190 nan 0.000 0.454 27 K N 3.145 123.618 120.400 0.122 0.000 2.345 27 K HA 0.720 5.042 4.320 0.004 0.000 0.255 27 K C -1.399 175.307 176.600 0.176 0.000 0.934 27 K CA -0.731 55.682 56.287 0.209 0.000 0.801 27 K CB 2.417 35.075 32.500 0.264 0.000 1.137 27 K HN 0.434 nan 8.250 nan 0.000 0.424 28 V N 1.683 121.717 119.914 0.199 0.000 2.427 28 V HA 0.512 4.634 4.120 0.004 0.000 0.286 28 V C -0.071 176.152 176.094 0.215 0.000 1.034 28 V CA -1.003 61.393 62.300 0.160 0.000 0.893 28 V CB 1.276 33.164 31.823 0.110 0.000 0.982 28 V HN 0.893 nan 8.190 nan 0.000 0.452 29 A N 4.350 127.293 122.820 0.205 0.000 2.274 29 A HA 0.714 5.036 4.320 0.004 0.000 0.309 29 A C -0.387 177.293 177.584 0.159 0.000 1.226 29 A CA -0.469 51.716 52.037 0.246 0.000 0.853 29 A CB 1.010 20.164 19.000 0.257 0.000 1.146 29 A HN 0.717 nan 8.150 nan 0.000 0.518 30 V N 4.963 124.963 119.914 0.144 0.000 2.320 30 V HA 0.173 4.295 4.120 0.004 0.000 0.265 30 V C -0.032 176.117 176.094 0.092 0.000 1.048 30 V CA 0.114 62.474 62.300 0.101 0.000 0.865 30 V CB 0.277 32.145 31.823 0.075 0.000 1.043 30 V HN 0.712 nan 8.190 nan 0.000 0.474 31 I N 4.950 125.576 120.570 0.092 0.000 2.241 31 I HA 0.359 4.531 4.170 0.004 0.000 0.294 31 I C 0.242 176.411 176.117 0.086 0.000 1.145 31 I CA 0.438 61.788 61.300 0.084 0.000 1.261 31 I CB 0.330 38.380 38.000 0.085 0.000 1.475 31 I HN 0.642 nan 8.210 nan 0.000 0.533 32 D N 1.716 122.163 120.400 0.079 0.000 4.389 32 D HA 0.244 4.886 4.640 0.004 0.000 0.260 32 D C 0.736 177.076 176.300 0.067 0.000 1.677 32 D CA 0.039 54.099 54.000 0.101 0.000 1.046 32 D CB 0.844 41.730 40.800 0.143 0.000 1.482 32 D HN 0.206 nan 8.370 nan 0.000 0.644 33 S N -0.751 114.990 115.700 0.069 0.000 2.666 33 S HA 0.659 5.131 4.470 0.004 0.000 0.239 33 S C 0.619 175.226 174.600 0.012 0.000 1.031 33 S CA 0.406 58.625 58.200 0.032 0.000 1.015 33 S CB 1.515 64.737 63.200 0.036 0.000 0.981 33 S HN 0.744 nan 8.310 nan 0.000 0.547 34 G N 0.882 109.697 108.800 0.025 0.000 2.356 34 G HA2 0.413 4.375 3.960 0.004 0.000 0.288 34 G HA3 0.413 4.375 3.960 0.004 0.000 0.288 34 G C -2.151 172.783 174.900 0.055 0.000 1.302 34 G CA -0.581 44.534 45.100 0.025 0.000 0.887 34 G HN 0.647 nan 8.290 nan 0.000 0.521 35 I N 0.490 121.105 120.570 0.076 0.000 2.784 35 I HA 0.130 4.302 4.170 0.004 0.000 0.274 35 I C -1.762 174.426 176.117 0.118 0.000 1.578 35 I CA -0.820 60.535 61.300 0.092 0.000 1.200 35 I CB 1.698 39.749 38.000 0.086 0.000 1.592 35 I HN 0.591 nan 8.210 nan 0.000 0.409 36 D N 3.447 123.902 120.400 0.091 0.000 2.348 36 D HA 0.283 4.926 4.640 0.004 0.000 0.253 36 D C 0.797 177.123 176.300 0.043 0.000 1.161 36 D CA 0.340 54.381 54.000 0.068 0.000 0.876 36 D CB 1.511 42.341 40.800 0.051 0.000 1.160 36 D HN 0.412 nan 8.370 nan 0.000 0.459 37 S N 1.276 116.967 115.700 -0.015 0.000 2.558 37 S HA -0.064 4.408 4.470 0.004 0.000 0.217 37 S C 1.461 176.006 174.600 -0.093 0.000 0.975 37 S CA 0.305 58.443 58.200 -0.104 0.000 0.912 37 S CB 0.045 63.074 63.200 -0.285 0.000 0.776 37 S HN 0.585 nan 8.310 nan 0.000 0.526 38 S N 0.755 116.409 115.700 -0.076 0.000 2.597 38 S HA 0.116 4.588 4.470 0.004 0.000 0.224 38 S C 0.244 174.773 174.600 -0.117 0.000 0.955 38 S CA -0.397 57.748 58.200 -0.091 0.000 0.933 38 S CB -0.350 62.794 63.200 -0.093 0.000 0.788 38 S HN 0.460 nan 8.310 nan 0.000 0.488 39 H N 3.776 122.794 119.070 -0.087 0.000 2.944 39 H HA 0.287 4.845 4.556 0.003 0.000 0.278 39 H C -2.054 173.221 175.328 -0.089 0.000 1.083 39 H CA -1.899 54.084 56.048 -0.108 0.000 1.479 39 H CB 1.349 31.038 29.762 -0.123 0.000 1.486 39 H HN 0.083 nan 8.280 nan 0.000 0.493 40 P HA -0.125 nan 4.420 nan 0.000 0.222 40 P C 0.542 177.975 177.300 0.222 0.000 1.142 40 P CA 1.083 64.294 63.100 0.185 0.000 0.788 40 P CB 0.485 32.233 31.700 0.080 0.000 0.767 41 D N -1.374 119.209 120.400 0.304 0.000 2.354 41 D HA 0.105 4.747 4.640 0.004 0.000 0.209 41 D C 0.725 177.004 176.300 -0.035 0.000 1.015 41 D CA 0.402 54.432 54.000 0.050 0.000 0.867 41 D CB 0.277 41.085 40.800 0.014 0.000 0.933 41 D HN 0.239 nan 8.370 nan 0.000 0.520 42 L N 0.468 121.688 121.223 -0.004 0.000 2.334 42 L HA 0.404 4.746 4.340 0.004 0.000 0.276 42 L C 0.035 176.885 176.870 -0.034 0.000 1.014 42 L CA -0.930 53.888 54.840 -0.037 0.000 0.815 42 L CB 1.868 43.912 42.059 -0.025 0.000 1.268 42 L HN -0.362 nan 8.230 nan 0.000 0.428 43 K N 2.236 122.602 120.400 -0.056 0.000 2.449 43 K HA 0.524 4.846 4.320 0.004 0.000 0.257 43 K C -1.415 175.128 176.600 -0.095 0.000 0.989 43 K CA -0.366 55.876 56.287 -0.075 0.000 0.916 43 K CB 1.374 33.834 32.500 -0.066 0.000 1.136 43 K HN 0.300 nan 8.250 nan 0.000 0.439 44 V N 3.986 123.828 119.914 -0.120 0.000 2.472 44 V HA 0.499 4.621 4.120 0.004 0.000 0.290 44 V C 0.752 176.722 176.094 -0.206 0.000 1.037 44 V CA -0.154 62.057 62.300 -0.148 0.000 0.908 44 V CB 1.366 33.124 31.823 -0.108 0.000 0.985 44 V HN 0.976 nan 8.190 nan 0.000 0.454 45 A N 2.944 125.577 122.820 -0.310 0.000 1.973 45 A HA 0.723 5.045 4.320 0.004 0.000 0.210 45 A C 1.066 178.420 177.584 -0.383 0.000 1.200 45 A CA 1.044 52.845 52.037 -0.394 0.000 0.707 45 A CB 0.072 18.719 19.000 -0.588 0.000 0.862 45 A HN 1.323 nan 8.150 nan 0.000 0.461 46 G N -3.495 105.052 108.800 -0.421 0.000 2.441 46 G HA2 0.567 4.529 3.960 0.004 0.000 0.225 46 G HA3 0.567 4.529 3.960 0.004 0.000 0.225 46 G C 0.110 175.123 174.900 0.189 0.000 1.200 46 G CA 0.471 45.585 45.100 0.024 0.000 0.947 46 G HN 1.643 nan 8.290 nan 0.000 0.484 47 G N -1.281 107.666 108.800 0.245 0.000 2.451 47 G HA2 0.709 4.671 3.960 0.004 0.000 0.083 47 G HA3 0.709 4.671 3.960 0.004 0.000 0.083 47 G C -0.280 174.186 174.900 -0.724 0.000 1.107 47 G CA 1.692 46.688 45.100 -0.175 0.000 1.117 47 G HN 2.761 nan 8.290 nan 0.000 0.454 48 A N -1.832 120.574 122.820 -0.689 0.000 2.529 48 A HA 0.760 5.082 4.320 0.004 0.000 0.300 48 A C -0.677 176.612 177.584 -0.492 0.000 0.942 48 A CA 0.883 52.523 52.037 -0.661 0.000 0.614 48 A CB 0.394 18.864 19.000 -0.883 0.000 1.367 48 A HN 2.069 nan 8.150 nan 0.000 0.443 49 S N 0.362 115.820 115.700 -0.404 0.000 2.475 49 S HA 0.589 5.061 4.470 0.004 0.000 0.298 49 S C 0.587 175.026 174.600 -0.269 0.000 1.119 49 S CA -0.616 57.391 58.200 -0.321 0.000 1.085 49 S CB 0.360 63.377 63.200 -0.305 0.000 1.028 49 S HN 0.557 nan 8.310 nan 0.000 0.489 50 M N 4.058 123.518 119.600 -0.233 0.000 2.493 50 M HA 0.245 4.727 4.480 0.004 0.000 0.244 50 M C -0.478 175.539 176.300 -0.473 0.000 1.182 50 M CA 0.166 55.335 55.300 -0.219 0.000 0.981 50 M CB -0.625 31.940 32.600 -0.058 0.000 1.551 50 M HN 0.221 nan 8.290 nan 0.000 0.476 51 V N 2.277 121.866 119.914 -0.541 0.000 2.328 51 V HA 0.213 4.335 4.120 0.004 0.000 0.278 51 V C -1.405 174.328 176.094 -0.603 0.000 1.021 51 V CA -1.084 60.692 62.300 -0.873 0.000 0.838 51 V CB 1.231 32.628 31.823 -0.710 0.000 0.999 51 V HN 0.103 nan 8.190 nan 0.000 0.447 52 P HA -0.232 nan 4.420 nan 0.000 0.219 52 P C 1.485 178.653 177.300 -0.221 0.000 1.158 52 P CA 2.120 65.039 63.100 -0.301 0.000 0.895 52 P CB 0.154 31.752 31.700 -0.171 0.000 0.792 53 S N -3.103 112.456 115.700 -0.235 0.000 2.540 53 S HA 0.094 4.566 4.470 0.004 0.000 0.218 53 S C 0.675 175.195 174.600 -0.132 0.000 0.977 53 S CA -0.118 58.004 58.200 -0.130 0.000 0.918 53 S CB -0.226 62.916 63.200 -0.097 0.000 0.806 53 S HN 0.032 nan 8.310 nan 0.000 0.496 54 E N 2.248 122.340 120.200 -0.179 0.000 2.267 54 E HA 0.271 4.623 4.350 0.004 0.000 0.241 54 E C 0.044 176.543 176.600 -0.169 0.000 0.950 54 E CA -0.165 56.139 56.400 -0.160 0.000 0.776 54 E CB 1.206 30.807 29.700 -0.164 0.000 1.207 54 E HN 0.200 nan 8.360 nan 0.000 0.436 55 T N 2.598 117.071 114.554 -0.134 0.000 2.380 55 T HA -0.097 4.255 4.350 0.004 0.000 0.239 55 T C -1.652 172.935 174.700 -0.188 0.000 1.367 55 T CA 0.908 62.927 62.100 -0.135 0.000 1.235 55 T CB -1.010 67.800 68.868 -0.096 0.000 0.864 55 T HN 0.386 nan 8.240 nan 0.000 0.396 56 P HA 0.061 nan 4.420 nan 0.000 0.261 56 P C 0.060 177.175 177.300 -0.308 0.000 1.173 56 P CA 0.343 63.310 63.100 -0.222 0.000 0.760 56 P CB 0.182 31.840 31.700 -0.070 0.000 0.783 57 N N 1.616 119.935 118.700 -0.636 0.000 2.398 57 N HA 0.002 4.744 4.740 0.004 0.000 0.188 57 N C -0.136 175.077 175.510 -0.497 0.000 1.122 57 N CA 0.354 53.038 53.050 -0.609 0.000 0.866 57 N CB -0.218 37.730 38.487 -0.897 0.000 0.970 57 N HN 0.204 nan 8.380 nan 0.000 0.462 58 F N 0.740 120.651 119.950 -0.065 0.000 2.963 58 F HA 0.448 4.977 4.527 0.003 0.000 0.321 58 F C -0.055 175.722 175.800 -0.039 0.000 1.234 58 F CA -0.525 57.444 58.000 -0.051 0.000 1.296 58 F CB 0.134 39.104 39.000 -0.049 0.000 0.981 58 F HN -0.144 nan 8.300 nan 0.000 0.507 59 Q N 1.289 121.117 119.800 0.047 0.000 2.490 59 Q HA 0.209 4.551 4.340 0.004 0.000 0.255 59 Q C -1.205 174.801 176.000 0.010 0.000 0.997 59 Q CA -0.173 55.644 55.803 0.024 0.000 0.709 59 Q CB 2.486 31.220 28.738 -0.006 0.000 1.255 59 Q HN 0.150 nan 8.270 nan 0.000 0.486 60 D N 1.917 122.336 120.400 0.031 0.000 2.440 60 D HA 0.196 4.839 4.640 0.004 0.000 0.239 60 D C -0.183 176.139 176.300 0.037 0.000 1.084 60 D CA -0.240 53.780 54.000 0.034 0.000 0.843 60 D CB 1.156 41.994 40.800 0.063 0.000 1.097 60 D HN 0.183 nan 8.370 nan 0.000 0.531 61 D N 2.739 123.154 120.400 0.025 0.000 2.269 61 D HA -0.073 4.569 4.640 0.004 0.000 0.220 61 D C 1.076 177.397 176.300 0.034 0.000 0.962 61 D CA 0.446 54.460 54.000 0.023 0.000 0.884 61 D CB 0.245 41.050 40.800 0.009 0.000 1.023 61 D HN 0.383 nan 8.370 nan 0.000 0.484 62 N N 0.567 119.285 118.700 0.031 0.000 2.443 62 N HA -0.117 4.625 4.740 0.004 0.000 0.184 62 N C 0.898 176.449 175.510 0.068 0.000 1.037 62 N CA 0.975 54.044 53.050 0.031 0.000 0.896 62 N CB 0.058 38.549 38.487 0.007 0.000 0.959 62 N HN -0.030 nan 8.380 nan 0.000 0.442 63 S N -1.796 113.969 115.700 0.107 0.000 2.524 63 S HA -0.338 4.134 4.470 0.004 0.000 0.254 63 S C 1.155 175.891 174.600 0.227 0.000 1.258 63 S CA 1.272 59.569 58.200 0.162 0.000 1.448 63 S CB -2.056 61.238 63.200 0.157 0.000 1.806 63 S HN 0.742 nan 8.310 nan 0.000 0.630 64 H N 0.376 119.479 119.070 0.055 0.000 2.470 64 H HA 0.129 4.687 4.556 0.003 0.000 0.289 64 H C 2.138 177.537 175.328 0.118 0.000 1.033 64 H CA 1.456 57.538 56.048 0.056 0.000 1.331 64 H CB -0.593 29.133 29.762 -0.061 0.000 1.414 64 H HN 0.568 nan 8.280 nan 0.000 0.545 65 G N 0.528 109.444 108.800 0.193 0.000 2.806 65 G HA2 -0.356 3.606 3.960 0.004 0.000 0.214 65 G HA3 -0.356 3.606 3.960 0.004 0.000 0.214 65 G C 1.677 176.630 174.900 0.088 0.000 1.331 65 G CA 1.855 47.025 45.100 0.117 0.000 0.807 65 G HN 0.374 nan 8.290 nan 0.000 0.644 66 T N -0.028 114.586 114.554 0.100 0.000 2.597 66 T HA -0.249 4.103 4.350 0.004 0.000 0.267 66 T C 1.989 176.713 174.700 0.039 0.000 1.053 66 T CA 1.730 63.869 62.100 0.065 0.000 1.165 66 T CB -0.613 68.313 68.868 0.097 0.000 0.863 66 T HN 0.430 nan 8.240 nan 0.000 0.427 67 H N 0.672 119.770 119.070 0.048 0.000 2.267 67 H HA -0.142 4.416 4.556 0.003 0.000 0.291 67 H C 2.254 177.572 175.328 -0.017 0.000 1.094 67 H CA 2.198 58.281 56.048 0.059 0.000 1.227 67 H CB -0.622 29.251 29.762 0.186 0.000 1.351 67 H HN 0.198 nan 8.280 nan 0.000 0.483 68 V N 1.329 121.283 119.914 0.068 0.000 2.216 68 V HA -0.253 3.869 4.120 0.004 0.000 0.243 68 V C 2.858 178.920 176.094 -0.053 0.000 1.044 68 V CA 1.908 64.205 62.300 -0.005 0.000 0.995 68 V CB -1.405 30.389 31.823 -0.049 0.000 0.633 68 V HN 0.628 nan 8.190 nan 0.000 0.446 69 A N 0.100 122.900 122.820 -0.034 0.000 2.340 69 A HA -0.076 4.246 4.320 0.004 0.000 0.213 69 A C 1.927 179.456 177.584 -0.092 0.000 1.227 69 A CA 1.596 53.608 52.037 -0.042 0.000 0.707 69 A CB -1.021 17.969 19.000 -0.017 0.000 0.768 69 A HN 0.677 nan 8.150 nan 0.000 0.508 70 G N -3.054 105.662 108.800 -0.140 0.000 2.759 70 G HA2 0.137 4.099 3.960 0.004 0.000 0.208 70 G HA3 0.137 4.099 3.960 0.004 0.000 0.208 70 G C 1.270 176.058 174.900 -0.186 0.000 1.076 70 G CA 0.970 45.964 45.100 -0.177 0.000 0.789 70 G HN 0.385 nan 8.290 nan 0.000 0.546 71 T N 1.390 115.816 114.554 -0.213 0.000 2.937 71 T HA -0.026 4.326 4.350 0.004 0.000 0.260 71 T C 2.635 177.202 174.700 -0.222 0.000 1.051 71 T CA 1.088 63.006 62.100 -0.303 0.000 1.141 71 T CB -0.030 68.561 68.868 -0.462 0.000 0.879 71 T HN 0.027 nan 8.240 nan 0.000 0.459 72 V N 1.394 121.222 119.914 -0.144 0.000 2.231 72 V HA -0.073 4.049 4.120 0.004 0.000 0.250 72 V C 1.562 177.623 176.094 -0.054 0.000 1.058 72 V CA 1.704 63.957 62.300 -0.078 0.000 1.022 72 V CB -0.719 31.085 31.823 -0.032 0.000 0.640 72 V HN 0.586 nan 8.190 nan 0.000 0.445 73 A N -1.177 121.602 122.820 -0.070 0.000 3.426 73 A HA 0.704 5.026 4.320 0.004 0.000 0.222 73 A C -0.013 177.522 177.584 -0.081 0.000 1.090 73 A CA 0.134 52.132 52.037 -0.065 0.000 1.026 73 A CB -0.341 18.632 19.000 -0.045 0.000 1.342 73 A HN 0.693 nan 8.150 nan 0.000 0.695 74 A N 1.020 123.783 122.820 -0.095 0.000 2.498 74 A HA 0.555 4.877 4.320 0.004 0.000 0.239 74 A C 0.883 178.427 177.584 -0.067 0.000 1.068 74 A CA 0.073 52.055 52.037 -0.092 0.000 0.766 74 A CB -0.385 18.563 19.000 -0.086 0.000 1.003 74 A HN 1.636 nan 8.150 nan 0.000 0.497 75 L N 0.679 121.874 121.223 -0.047 0.000 2.659 75 L HA -0.286 4.056 4.340 0.004 0.000 0.396 75 L C 0.532 177.370 176.870 -0.054 0.000 1.219 75 L CA 1.831 56.653 54.840 -0.031 0.000 1.175 75 L CB -0.690 41.359 42.059 -0.017 0.000 0.697 75 L HN 0.958 nan 8.230 nan 0.000 0.548 76 N N 0.035 118.707 118.700 -0.047 0.000 3.506 76 N HA 0.348 5.090 4.740 0.004 0.000 0.174 76 N C -0.929 174.557 175.510 -0.040 0.000 1.488 76 N CA 0.124 53.139 53.050 -0.059 0.000 0.834 76 N CB 0.277 38.715 38.487 -0.082 0.000 1.677 76 N HN 0.840 nan 8.380 nan 0.000 0.654 77 N N -1.095 117.586 118.700 -0.031 0.000 3.630 77 N HA 0.097 4.839 4.740 0.004 0.000 0.366 77 N C -1.073 174.426 175.510 -0.017 0.000 1.250 77 N CA -0.609 52.429 53.050 -0.020 0.000 0.728 77 N CB -0.026 38.456 38.487 -0.007 0.000 3.123 77 N HN 0.081 nan 8.380 nan 0.000 0.452 78 S N 0.152 115.847 115.700 -0.008 0.000 2.499 78 S HA 0.613 5.085 4.470 0.004 0.000 0.238 78 S C 0.088 174.686 174.600 -0.003 0.000 1.205 78 S CA -0.655 57.539 58.200 -0.011 0.000 1.203 78 S CB -1.243 61.951 63.200 -0.009 0.000 0.954 78 S HN 0.510 nan 8.310 nan 0.000 0.484 79 I N -4.724 115.846 120.570 -0.000 0.000 3.149 79 I HA 0.833 5.005 4.170 0.004 0.000 0.310 79 I C 0.747 176.852 176.117 -0.020 0.000 1.343 79 I CA -0.737 60.576 61.300 0.022 0.000 0.955 79 I CB 0.748 38.811 38.000 0.104 0.000 1.309 79 I HN 0.323 nan 8.210 nan 0.000 0.478 80 G N 1.994 110.694 108.800 -0.167 0.000 2.651 80 G HA2 -0.245 3.717 3.960 0.004 0.000 0.387 80 G HA3 -0.245 3.717 3.960 0.004 0.000 0.387 80 G C 0.567 175.268 174.900 -0.332 0.000 1.291 80 G CA 2.587 47.342 45.100 -0.575 0.000 0.958 80 G HN 1.678 nan 8.290 nan 0.000 0.549 81 V N -3.013 116.790 119.914 -0.185 0.000 6.957 81 V HA 0.877 4.999 4.120 0.004 0.000 0.264 81 V C 0.201 176.254 176.094 -0.069 0.000 1.687 81 V CA 0.472 62.700 62.300 -0.120 0.000 0.585 81 V CB 0.921 32.678 31.823 -0.111 0.000 1.615 81 V HN 1.682 nan 8.190 nan 0.000 0.353 82 L N 1.096 122.284 121.223 -0.058 0.000 2.753 82 L HA 0.776 5.118 4.340 0.004 0.000 0.259 82 L C -0.067 176.780 176.870 -0.038 0.000 0.958 82 L CA 0.587 55.401 54.840 -0.044 0.000 0.955 82 L CB 0.708 42.761 42.059 -0.010 0.000 1.317 82 L HN 1.010 nan 8.230 nan 0.000 0.436 83 G N 2.266 111.032 108.800 -0.056 0.000 2.667 83 G HA2 0.399 4.362 3.960 0.004 0.000 0.250 83 G HA3 0.399 4.362 3.960 0.004 0.000 0.250 83 G C 0.468 175.379 174.900 0.018 0.000 1.212 83 G CA -0.095 44.973 45.100 -0.053 0.000 0.874 83 G HN 0.464 nan 8.290 nan 0.000 0.561 84 V N 0.552 120.478 119.914 0.020 0.000 3.660 84 V HA 0.308 4.430 4.120 0.004 0.000 0.276 84 V C 1.643 177.859 176.094 0.204 0.000 1.317 84 V CA 1.118 63.502 62.300 0.139 0.000 1.097 84 V CB 0.338 32.152 31.823 -0.015 0.000 0.863 84 V HN 0.854 nan 8.190 nan 0.000 0.438 85 A N 0.561 123.444 122.820 0.105 0.000 3.218 85 A HA 0.531 4.853 4.320 0.004 0.000 0.321 85 A C -1.601 175.989 177.584 0.010 0.000 1.012 85 A CA -0.950 51.149 52.037 0.103 0.000 0.948 85 A CB 0.130 19.177 19.000 0.078 0.000 1.050 85 A HN 0.263 nan 8.150 nan 0.000 0.492 86 P HA -0.124 nan 4.420 nan 0.000 0.231 86 P C 0.940 178.183 177.300 -0.096 0.000 1.154 86 P CA 1.767 64.794 63.100 -0.121 0.000 0.762 86 P CB 0.064 31.593 31.700 -0.284 0.000 0.790 87 S N -3.586 112.078 115.700 -0.060 0.000 2.666 87 S HA 0.124 4.596 4.470 0.004 0.000 0.239 87 S C 0.807 175.402 174.600 -0.008 0.000 1.031 87 S CA -0.391 57.785 58.200 -0.041 0.000 1.015 87 S CB -0.593 62.582 63.200 -0.041 0.000 0.981 87 S HN 0.176 nan 8.310 nan 0.000 0.547 88 S N 1.975 117.680 115.700 0.008 0.000 2.572 88 S HA 0.535 5.007 4.470 0.004 0.000 0.262 88 S C 0.254 174.871 174.600 0.028 0.000 1.375 88 S CA -0.190 58.032 58.200 0.036 0.000 0.996 88 S CB 0.279 63.507 63.200 0.045 0.000 0.892 88 S HN 0.732 nan 8.310 nan 0.000 0.562 89 A N 1.023 123.889 122.820 0.076 0.000 2.260 89 A HA 0.666 4.988 4.320 0.004 0.000 0.314 89 A C -0.727 176.898 177.584 0.070 0.000 1.257 89 A CA -0.697 51.378 52.037 0.064 0.000 0.871 89 A CB 0.222 19.310 19.000 0.147 0.000 1.166 89 A HN 0.869 nan 8.150 nan 0.000 0.522 90 L N 3.013 124.169 121.223 -0.111 0.000 2.325 90 L HA 0.587 4.929 4.340 0.004 0.000 0.281 90 L C -1.653 175.064 176.870 -0.254 0.000 1.004 90 L CA -0.255 54.552 54.840 -0.054 0.000 0.823 90 L CB 1.063 43.096 42.059 -0.043 0.000 1.236 90 L HN 0.603 nan 8.230 nan 0.000 0.415 91 Y N 4.434 124.806 120.300 0.119 0.000 2.504 91 Y HA 0.566 5.119 4.550 0.004 0.000 0.339 91 Y C 0.698 176.652 175.900 0.090 0.000 0.974 91 Y CA -0.655 57.538 58.100 0.156 0.000 1.232 91 Y CB 1.307 39.943 38.460 0.293 0.000 1.108 91 Y HN 0.714 nan 8.280 nan 0.000 0.509 92 A N 4.173 127.062 122.820 0.116 0.000 2.545 92 A HA 0.413 4.735 4.320 0.004 0.000 0.297 92 A C -0.384 177.166 177.584 -0.058 0.000 1.340 92 A CA -0.292 51.778 52.037 0.055 0.000 1.016 92 A CB -0.747 18.314 19.000 0.102 0.000 1.122 92 A HN 0.499 nan 8.150 nan 0.000 0.537 93 V N 4.189 124.081 119.914 -0.038 0.000 2.333 93 V HA 0.217 4.339 4.120 0.004 0.000 0.274 93 V C 0.476 176.522 176.094 -0.080 0.000 1.028 93 V CA -0.499 61.733 62.300 -0.113 0.000 0.851 93 V CB 1.060 32.886 31.823 0.005 0.000 1.000 93 V HN 0.836 nan 8.190 nan 0.000 0.456 94 K N 3.929 124.241 120.400 -0.146 0.000 2.248 94 K HA 0.486 4.809 4.320 0.004 0.000 0.281 94 K C 0.370 176.919 176.600 -0.085 0.000 1.054 94 K CA -0.305 55.916 56.287 -0.111 0.000 0.903 94 K CB 1.347 33.742 32.500 -0.175 0.000 1.077 94 K HN 0.596 nan 8.250 nan 0.000 0.474 95 V N 2.169 122.079 119.914 -0.008 0.000 3.392 95 V HA 0.299 4.421 4.120 0.004 0.000 0.294 95 V C -0.229 175.970 176.094 0.175 0.000 1.561 95 V CA -0.502 61.838 62.300 0.067 0.000 1.056 95 V CB -0.116 31.780 31.823 0.122 0.000 0.882 95 V HN 0.511 nan 8.190 nan 0.000 0.440 96 L N 2.431 123.711 121.223 0.096 0.000 2.307 96 L HA 0.825 5.167 4.340 0.004 0.000 0.282 96 L C 0.978 177.875 176.870 0.045 0.000 1.051 96 L CA -0.129 54.783 54.840 0.121 0.000 0.804 96 L CB 1.351 43.455 42.059 0.074 0.000 1.197 96 L HN 0.311 nan 8.230 nan 0.000 0.431 97 G N 0.710 109.598 108.800 0.146 0.000 2.415 97 G HA2 0.152 4.114 3.960 0.004 0.000 0.269 97 G HA3 0.152 4.114 3.960 0.004 0.000 0.269 97 G C -0.476 174.455 174.900 0.051 0.000 1.209 97 G CA -0.386 44.770 45.100 0.093 0.000 0.835 97 G HN 0.634 nan 8.290 nan 0.000 0.534 98 D N 1.014 121.424 120.400 0.016 0.000 2.515 98 D HA 0.241 4.883 4.640 0.004 0.000 0.232 98 D C 1.361 177.673 176.300 0.020 0.000 1.157 98 D CA 1.518 55.525 54.000 0.011 0.000 0.871 98 D CB 0.647 41.449 40.800 0.002 0.000 1.200 98 D HN 1.152 nan 8.370 nan 0.000 0.466 99 A N 1.746 124.569 122.820 0.004 0.000 3.995 99 A HA -0.047 4.275 4.320 0.004 0.000 0.247 99 A C 1.499 179.078 177.584 -0.008 0.000 0.802 99 A CA 1.551 53.588 52.037 0.001 0.000 1.413 99 A CB -2.026 16.980 19.000 0.010 0.000 1.038 99 A HN 1.898 nan 8.150 nan 0.000 0.728 100 G N -1.847 106.956 108.800 0.005 0.000 2.245 100 G HA2 0.296 4.258 3.960 0.004 0.000 0.116 100 G HA3 0.296 4.258 3.960 0.004 0.000 0.116 100 G C -0.122 174.805 174.900 0.046 0.000 1.054 100 G CA 0.568 45.667 45.100 -0.002 0.000 0.728 100 G HN 1.669 nan 8.290 nan 0.000 0.483 101 S N 0.441 116.205 115.700 0.107 0.000 2.498 101 S HA 0.474 4.946 4.470 0.004 0.000 0.281 101 S C 1.145 175.871 174.600 0.210 0.000 1.265 101 S CA 0.541 58.861 58.200 0.200 0.000 1.071 101 S CB 1.474 64.898 63.200 0.373 0.000 0.894 101 S HN 1.280 nan 8.310 nan 0.000 0.491 102 G N 2.671 111.515 108.800 0.072 0.000 4.198 102 G HA2 0.291 4.253 3.960 0.004 0.000 0.282 102 G HA3 0.291 4.253 3.960 0.004 0.000 0.282 102 G C -0.168 174.681 174.900 -0.084 0.000 1.262 102 G CA -0.450 44.680 45.100 0.050 0.000 1.473 102 G HN 0.625 nan 8.290 nan 0.000 0.624 103 Q N 0.462 120.052 119.800 -0.349 0.000 2.390 103 Q HA 0.316 4.658 4.340 0.004 0.000 0.249 103 Q C 0.505 176.400 176.000 -0.176 0.000 0.996 103 Q CA -0.779 54.610 55.803 -0.691 0.000 0.899 103 Q CB 0.546 28.064 28.738 -2.033 0.000 1.216 103 Q HN 0.407 nan 8.270 nan 0.000 0.465 104 Y N 1.218 121.370 120.300 -0.246 0.000 2.283 104 Y HA -0.274 4.278 4.550 0.003 0.000 0.285 104 Y C 2.242 178.093 175.900 -0.082 0.000 1.176 104 Y CA 1.817 59.847 58.100 -0.117 0.000 1.229 104 Y CB -0.164 38.242 38.460 -0.091 0.000 0.975 104 Y HN 0.738 nan 8.280 nan 0.000 0.537 105 S N -2.092 113.581 115.700 -0.045 0.000 2.489 105 S HA -0.114 4.358 4.470 0.004 0.000 0.228 105 S C 1.636 176.340 174.600 0.174 0.000 0.995 105 S CA 0.470 58.675 58.200 0.007 0.000 0.934 105 S CB -0.623 62.564 63.200 -0.022 0.000 0.771 105 S HN 0.438 nan 8.310 nan 0.000 0.522 106 W N 1.708 123.032 121.300 0.041 0.000 2.443 106 W HA 0.344 5.005 4.660 0.003 0.000 0.296 106 W C 2.072 178.593 176.519 0.003 0.000 1.202 106 W CA -0.773 56.585 57.345 0.020 0.000 1.312 106 W CB -1.240 28.231 29.460 0.018 0.000 1.120 106 W HN 0.304 nan 8.180 nan 0.000 0.536 107 I N 0.425 121.095 120.570 0.167 0.000 2.099 107 I HA -0.336 3.836 4.170 0.004 0.000 0.239 107 I C 2.394 178.532 176.117 0.035 0.000 1.066 107 I CA 1.547 62.871 61.300 0.040 0.000 1.324 107 I CB -0.771 37.136 38.000 -0.154 0.000 1.037 107 I HN -0.195 nan 8.210 nan 0.000 0.401 108 I N 0.930 121.512 120.570 0.020 0.000 2.099 108 I HA -0.338 3.834 4.170 0.004 0.000 0.239 108 I C 2.170 178.331 176.117 0.073 0.000 1.066 108 I CA 1.788 63.108 61.300 0.033 0.000 1.324 108 I CB -0.801 37.217 38.000 0.030 0.000 1.037 108 I HN 0.369 nan 8.210 nan 0.000 0.401 109 N N 1.049 119.812 118.700 0.105 0.000 2.348 109 N HA -0.138 4.604 4.740 0.004 0.000 0.185 109 N C 1.858 177.453 175.510 0.141 0.000 1.019 109 N CA 1.335 54.456 53.050 0.118 0.000 0.880 109 N CB -0.318 38.247 38.487 0.129 0.000 0.965 109 N HN 0.482 nan 8.380 nan 0.000 0.437 110 G N 2.297 111.175 108.800 0.131 0.000 2.453 110 G HA2 -0.165 3.797 3.960 0.004 0.000 0.215 110 G HA3 -0.165 3.797 3.960 0.004 0.000 0.215 110 G C 1.597 176.593 174.900 0.160 0.000 1.201 110 G CA 0.290 45.472 45.100 0.138 0.000 0.784 110 G HN 0.157 nan 8.290 nan 0.000 0.545 111 I N 0.673 121.306 120.570 0.105 0.000 2.087 111 I HA -0.231 3.941 4.170 0.004 0.000 0.240 111 I C 2.786 178.958 176.117 0.092 0.000 1.054 111 I CA 1.507 62.859 61.300 0.087 0.000 1.311 111 I CB -0.416 37.609 38.000 0.042 0.000 1.024 111 I HN 0.240 nan 8.210 nan 0.000 0.402 112 E N 0.165 120.414 120.200 0.081 0.000 2.154 112 E HA -0.365 3.987 4.350 0.004 0.000 0.240 112 E C 1.721 178.350 176.600 0.049 0.000 1.059 112 E CA 2.497 58.934 56.400 0.062 0.000 0.954 112 E CB -1.050 28.691 29.700 0.067 0.000 0.842 112 E HN 0.665 nan 8.360 nan 0.000 0.508 113 W N 1.407 122.702 121.300 -0.009 0.000 2.279 113 W HA -0.334 4.329 4.660 0.004 0.000 0.298 113 W C 2.431 178.928 176.519 -0.038 0.000 1.228 113 W CA 2.834 60.168 57.345 -0.019 0.000 1.230 113 W CB -0.275 29.179 29.460 -0.010 0.000 1.138 113 W HN 0.232 nan 8.180 nan 0.000 0.532 114 A N -0.162 122.720 122.820 0.103 0.000 1.930 114 A HA -0.140 4.182 4.320 0.004 0.000 0.217 114 A C 1.931 179.381 177.584 -0.224 0.000 1.175 114 A CA 1.772 53.785 52.037 -0.041 0.000 0.627 114 A CB -0.844 18.236 19.000 0.133 0.000 0.815 114 A HN 0.388 nan 8.150 nan 0.000 0.443 115 I N -0.124 120.352 120.570 -0.157 0.000 2.113 115 I HA -0.269 3.904 4.170 0.004 0.000 0.238 115 I C 2.925 178.897 176.117 -0.242 0.000 1.070 115 I CA 1.278 62.490 61.300 -0.146 0.000 1.332 115 I CB -0.541 37.412 38.000 -0.078 0.000 1.044 115 I HN 0.324 nan 8.210 nan 0.000 0.402 116 A N 0.754 123.395 122.820 -0.298 0.000 2.070 116 A HA -0.128 4.194 4.320 0.004 0.000 0.220 116 A C 1.402 178.697 177.584 -0.482 0.000 1.159 116 A CA 1.402 53.238 52.037 -0.334 0.000 0.656 116 A CB -0.598 18.186 19.000 -0.358 0.000 0.800 116 A HN 0.574 nan 8.150 nan 0.000 0.453 117 N N 0.747 119.028 118.700 -0.697 0.000 2.401 117 N HA 0.067 4.810 4.740 0.004 0.000 0.264 117 N C -1.033 174.217 175.510 -0.433 0.000 1.238 117 N CA -0.224 52.467 53.050 -0.599 0.000 0.889 117 N CB 0.095 38.103 38.487 -0.799 0.000 1.196 117 N HN 0.395 nan 8.380 nan 0.000 0.511 118 N N 1.426 119.938 118.700 -0.313 0.000 2.641 118 N HA -0.139 4.603 4.740 0.004 0.000 0.267 118 N C -0.460 174.925 175.510 -0.207 0.000 1.087 118 N CA 0.643 53.567 53.050 -0.210 0.000 0.731 118 N CB -0.465 37.933 38.487 -0.149 0.000 0.886 118 N HN 0.324 nan 8.380 nan 0.000 0.547 119 M N 0.788 120.270 119.600 -0.197 0.000 2.242 119 M HA 0.115 4.597 4.480 0.004 0.000 0.344 119 M C 1.499 177.774 176.300 -0.041 0.000 1.140 119 M CA 0.385 55.620 55.300 -0.109 0.000 1.160 119 M CB 0.495 33.049 32.600 -0.075 0.000 1.491 119 M HN 0.201 nan 8.290 nan 0.000 0.459 120 D N 0.644 121.046 120.400 0.003 0.000 2.470 120 D HA 0.148 4.790 4.640 0.004 0.000 0.238 120 D C -0.228 176.098 176.300 0.044 0.000 1.054 120 D CA 0.741 54.756 54.000 0.025 0.000 0.896 120 D CB 1.063 41.885 40.800 0.037 0.000 1.118 120 D HN 0.281 nan 8.370 nan 0.000 0.497 121 V N 2.110 122.058 119.914 0.057 0.000 2.531 121 V HA 0.411 4.533 4.120 0.004 0.000 0.301 121 V C -0.336 175.804 176.094 0.076 0.000 1.034 121 V CA -0.639 61.702 62.300 0.068 0.000 0.865 121 V CB 2.618 34.486 31.823 0.076 0.000 0.995 121 V HN -0.058 nan 8.190 nan 0.000 0.424 122 I N 3.987 124.599 120.570 0.071 0.000 2.433 122 I HA 0.487 4.659 4.170 0.004 0.000 0.292 122 I C -0.477 175.687 176.117 0.078 0.000 1.001 122 I CA -0.347 61.000 61.300 0.077 0.000 1.119 122 I CB 1.973 40.014 38.000 0.069 0.000 1.289 122 I HN 0.652 nan 8.210 nan 0.000 0.438 123 N N 6.537 125.288 118.700 0.086 0.000 2.410 123 N HA 0.515 5.257 4.740 0.004 0.000 0.287 123 N C -1.333 174.225 175.510 0.080 0.000 1.044 123 N CA -0.453 52.644 53.050 0.079 0.000 0.881 123 N CB 1.483 40.016 38.487 0.076 0.000 1.405 123 N HN 0.490 nan 8.380 nan 0.000 0.490 124 M N 2.390 122.034 119.600 0.074 0.000 2.065 124 M HA 0.248 4.730 4.480 0.004 0.000 0.332 124 M C -0.435 175.912 176.300 0.078 0.000 0.988 124 M CA -0.368 54.975 55.300 0.072 0.000 0.944 124 M CB 1.152 33.787 32.600 0.058 0.000 1.357 124 M HN 0.436 nan 8.290 nan 0.000 0.388 125 S N 4.057 119.814 115.700 0.095 0.000 2.849 125 S HA 0.346 4.818 4.470 0.004 0.000 0.244 125 S C -0.167 174.513 174.600 0.133 0.000 1.297 125 S CA -0.453 57.813 58.200 0.111 0.000 1.241 125 S CB -0.987 62.279 63.200 0.110 0.000 0.958 125 S HN 0.580 nan 8.310 nan 0.000 0.489 126 L N -2.525 118.751 121.223 0.088 0.000 2.170 126 L HA 1.120 5.462 4.340 0.004 0.000 0.247 126 L C 0.134 177.039 176.870 0.058 0.000 1.078 126 L CA -0.915 53.964 54.840 0.064 0.000 0.936 126 L CB 0.367 42.462 42.059 0.060 0.000 1.528 126 L HN 0.148 nan 8.230 nan 0.000 0.455 127 G N -2.621 106.225 108.800 0.076 0.000 2.341 127 G HA2 0.570 4.532 3.960 0.004 0.000 0.293 127 G HA3 0.570 4.532 3.960 0.004 0.000 0.293 127 G C -1.188 173.814 174.900 0.170 0.000 1.298 127 G CA -0.023 45.145 45.100 0.113 0.000 0.868 127 G HN 1.340 nan 8.290 nan 0.000 0.540 128 G N -1.659 107.277 108.800 0.226 0.000 2.600 128 G HA2 0.742 4.705 3.960 0.004 0.000 0.293 128 G HA3 0.742 4.705 3.960 0.004 0.000 0.293 128 G C -2.397 172.620 174.900 0.194 0.000 1.408 128 G CA 0.014 45.216 45.100 0.170 0.000 0.782 128 G HN 0.528 nan 8.290 nan 0.000 0.482 129 P HA 0.110 nan 4.420 nan 0.000 0.224 129 P C 0.913 178.280 177.300 0.112 0.000 1.157 129 P CA 0.726 63.889 63.100 0.105 0.000 0.799 129 P CB 0.423 32.135 31.700 0.020 0.000 0.809 130 S N -0.923 114.758 115.700 -0.031 0.000 2.537 130 S HA 0.689 5.161 4.470 0.004 0.000 0.301 130 S C 0.526 174.834 174.600 -0.485 0.000 1.092 130 S CA -0.366 57.676 58.200 -0.263 0.000 1.048 130 S CB 1.535 64.592 63.200 -0.239 0.000 1.053 130 S HN 0.081 nan 8.310 nan 0.000 0.501 131 G N 0.953 109.174 108.800 -0.965 0.000 2.882 131 G HA2 0.669 4.631 3.960 0.004 0.000 0.164 131 G HA3 0.669 4.631 3.960 0.004 0.000 0.164 131 G C -0.304 174.499 174.900 -0.161 0.000 1.429 131 G CA -0.337 44.267 45.100 -0.828 0.000 1.059 131 G HN 1.593 nan 8.290 nan 0.000 0.581 132 S N -3.577 112.135 115.700 0.021 0.000 2.804 132 S HA 0.391 4.863 4.470 0.004 0.000 0.296 132 S C 0.743 175.391 174.600 0.079 0.000 0.865 132 S CA 0.652 58.896 58.200 0.073 0.000 0.809 132 S CB 0.356 63.666 63.200 0.183 0.000 1.011 132 S HN 1.674 nan 8.310 nan 0.000 0.495 133 A N 3.909 126.741 122.820 0.020 0.000 1.903 133 A HA 0.090 4.413 4.320 0.004 0.000 0.219 133 A C 2.333 179.885 177.584 -0.052 0.000 1.191 133 A CA 2.864 54.890 52.037 -0.018 0.000 0.638 133 A CB -1.500 17.491 19.000 -0.014 0.000 0.823 133 A HN 1.751 nan 8.150 nan 0.000 0.451 134 A N -0.778 122.030 122.820 -0.019 0.000 1.841 134 A HA 0.017 4.339 4.320 0.004 0.000 0.214 134 A C 2.091 179.646 177.584 -0.048 0.000 1.195 134 A CA 1.720 53.743 52.037 -0.024 0.000 0.611 134 A CB -0.848 18.156 19.000 0.007 0.000 0.835 134 A HN 0.681 nan 8.150 nan 0.000 0.443 135 L N 0.309 121.528 121.223 -0.008 0.000 1.997 135 L HA -0.278 4.065 4.340 0.004 0.000 0.227 135 L C 2.371 179.175 176.870 -0.109 0.000 1.087 135 L CA 2.867 57.714 54.840 0.012 0.000 0.797 135 L CB -0.598 41.596 42.059 0.225 0.000 0.902 135 L HN 0.527 nan 8.230 nan 0.000 0.441 136 K N -1.367 118.769 120.400 -0.441 0.000 2.362 136 K HA -0.081 4.241 4.320 0.004 0.000 0.200 136 K C 1.794 178.185 176.600 -0.349 0.000 1.046 136 K CA 0.827 56.625 56.287 -0.814 0.000 0.952 136 K CB -0.021 31.488 32.500 -1.650 0.000 0.753 136 K HN 0.473 nan 8.250 nan 0.000 0.466 137 A N 1.468 124.157 122.820 -0.217 0.000 1.828 137 A HA -0.122 4.200 4.320 0.004 0.000 0.215 137 A C 2.378 179.913 177.584 -0.081 0.000 1.203 137 A CA 1.938 53.906 52.037 -0.115 0.000 0.614 137 A CB -1.080 17.876 19.000 -0.074 0.000 0.844 137 A HN 0.424 nan 8.150 nan 0.000 0.445 138 A N -0.804 121.978 122.820 -0.063 0.000 1.908 138 A HA -0.027 4.295 4.320 0.004 0.000 0.218 138 A C 2.232 179.799 177.584 -0.029 0.000 1.181 138 A CA 1.861 53.878 52.037 -0.034 0.000 0.627 138 A CB -1.125 17.866 19.000 -0.014 0.000 0.818 138 A HN 0.458 nan 8.150 nan 0.000 0.445 139 V N 0.633 120.524 119.914 -0.038 0.000 2.317 139 V HA -0.321 3.801 4.120 0.004 0.000 0.251 139 V C 2.252 178.337 176.094 -0.014 0.000 1.065 139 V CA 2.532 64.827 62.300 -0.008 0.000 1.049 139 V CB -0.804 31.006 31.823 -0.023 0.000 0.651 139 V HN 0.537 nan 8.190 nan 0.000 0.450 140 D N -0.316 120.055 120.400 -0.049 0.000 2.078 140 D HA -0.130 4.512 4.640 0.004 0.000 0.193 140 D C 2.198 178.485 176.300 -0.021 0.000 0.990 140 D CA 1.180 55.159 54.000 -0.034 0.000 0.827 140 D CB -0.313 40.454 40.800 -0.054 0.000 0.975 140 D HN 0.411 nan 8.370 nan 0.000 0.451 141 K N 0.673 121.058 120.400 -0.025 0.000 2.030 141 K HA -0.255 4.067 4.320 0.004 0.000 0.222 141 K C 2.139 178.730 176.600 -0.014 0.000 1.056 141 K CA 1.814 58.088 56.287 -0.020 0.000 0.957 141 K CB -0.421 32.066 32.500 -0.021 0.000 0.727 141 K HN 0.087 nan 8.250 nan 0.000 0.452 142 A N 0.877 123.693 122.820 -0.008 0.000 1.986 142 A HA -0.143 4.180 4.320 0.004 0.000 0.220 142 A C 2.328 179.912 177.584 0.000 0.000 1.171 142 A CA 1.891 53.926 52.037 -0.004 0.000 0.640 142 A CB -0.562 18.443 19.000 0.008 0.000 0.811 142 A HN 0.164 nan 8.150 nan 0.000 0.451 143 V N -0.748 119.169 119.914 0.005 0.000 2.951 143 V HA -0.056 4.067 4.120 0.004 0.000 0.255 143 V C 2.821 178.916 176.094 0.001 0.000 1.088 143 V CA 1.253 63.558 62.300 0.009 0.000 1.109 143 V CB -1.091 30.740 31.823 0.013 0.000 0.724 143 V HN 0.593 nan 8.190 nan 0.000 0.471 144 A N 0.268 123.085 122.820 -0.005 0.000 1.858 144 A HA -0.180 4.142 4.320 0.004 0.000 0.216 144 A C 2.518 180.096 177.584 -0.010 0.000 1.190 144 A CA 2.288 54.319 52.037 -0.009 0.000 0.617 144 A CB -0.772 18.220 19.000 -0.013 0.000 0.827 144 A HN 0.465 nan 8.150 nan 0.000 0.443 145 S N -1.743 113.949 115.700 -0.014 0.000 2.368 145 S HA 0.228 4.700 4.470 0.004 0.000 0.225 145 S C 1.325 175.918 174.600 -0.011 0.000 1.030 145 S CA 1.503 59.692 58.200 -0.018 0.000 0.999 145 S CB -0.110 63.072 63.200 -0.029 0.000 0.844 145 S HN 1.660 nan 8.310 nan 0.000 0.459 146 G N 0.151 108.947 108.800 -0.005 0.000 2.321 146 G HA2 -0.003 3.959 3.960 0.004 0.000 0.219 146 G HA3 -0.003 3.959 3.960 0.004 0.000 0.219 146 G C -0.450 174.457 174.900 0.012 0.000 1.057 146 G CA -0.563 44.541 45.100 0.006 0.000 0.849 146 G HN 0.303 nan 8.290 nan 0.000 0.520 147 V N 0.453 120.373 119.914 0.010 0.000 2.713 147 V HA 0.665 4.787 4.120 0.004 0.000 0.307 147 V C 0.415 176.529 176.094 0.032 0.000 1.052 147 V CA -0.720 61.591 62.300 0.018 0.000 0.967 147 V CB 2.092 33.919 31.823 0.007 0.000 1.019 147 V HN 0.168 nan 8.190 nan 0.000 0.459 148 V N 5.018 124.957 119.914 0.043 0.000 2.318 148 V HA 0.297 4.419 4.120 0.004 0.000 0.271 148 V C -0.148 175.978 176.094 0.053 0.000 1.030 148 V CA -0.414 61.917 62.300 0.050 0.000 0.844 148 V CB 1.493 33.353 31.823 0.062 0.000 1.015 148 V HN 0.580 nan 8.190 nan 0.000 0.460 149 V N 6.571 126.515 119.914 0.050 0.000 2.364 149 V HA 0.390 4.512 4.120 0.004 0.000 0.272 149 V C -0.007 176.122 176.094 0.058 0.000 1.036 149 V CA -0.358 61.975 62.300 0.055 0.000 0.880 149 V CB 1.528 33.383 31.823 0.053 0.000 0.991 149 V HN 0.577 nan 8.190 nan 0.000 0.460 150 V N 4.542 124.493 119.914 0.061 0.000 2.448 150 V HA 0.910 5.032 4.120 0.004 0.000 0.295 150 V C 0.241 176.372 176.094 0.062 0.000 1.025 150 V CA -0.274 62.062 62.300 0.061 0.000 0.859 150 V CB 1.435 33.297 31.823 0.066 0.000 0.988 150 V HN 0.998 nan 8.190 nan 0.000 0.431 151 A N 3.546 126.399 122.820 0.055 0.000 2.532 151 A HA 0.990 5.313 4.320 0.004 0.000 0.290 151 A C -0.191 177.421 177.584 0.047 0.000 1.143 151 A CA -0.375 51.693 52.037 0.052 0.000 0.728 151 A CB 1.620 20.646 19.000 0.043 0.000 1.317 151 A HN 1.358 nan 8.150 nan 0.000 0.414 152 A N -0.242 122.609 122.820 0.051 0.000 2.401 152 A HA 0.568 4.890 4.320 0.004 0.000 0.259 152 A C 1.088 178.683 177.584 0.018 0.000 1.103 152 A CA 0.344 52.411 52.037 0.050 0.000 0.789 152 A CB 0.194 19.230 19.000 0.060 0.000 1.035 152 A HN 2.059 nan 8.150 nan 0.000 0.491 153 A N 1.962 124.785 122.820 0.005 0.000 1.984 153 A HA 0.535 4.857 4.320 0.004 0.000 0.214 153 A C 1.269 178.826 177.584 -0.044 0.000 1.173 153 A CA 1.288 53.299 52.037 -0.044 0.000 0.673 153 A CB -0.456 18.505 19.000 -0.065 0.000 0.830 153 A HN 2.674 nan 8.150 nan 0.000 0.453 154 G N -1.350 107.448 108.800 -0.003 0.000 2.335 154 G HA2 0.148 4.111 3.960 0.004 0.000 0.592 154 G HA3 0.148 4.111 3.960 0.004 0.000 0.592 154 G C -1.312 173.615 174.900 0.045 0.000 1.442 154 G CA -0.536 44.566 45.100 0.003 0.000 0.976 154 G HN 0.080 nan 8.290 nan 0.000 0.652 155 N N 1.215 119.941 118.700 0.044 0.000 2.839 155 N HA 0.254 4.996 4.740 0.004 0.000 0.314 155 N C 0.237 175.786 175.510 0.066 0.000 1.449 155 N CA -0.160 52.941 53.050 0.086 0.000 1.050 155 N CB 0.782 39.242 38.487 -0.044 0.000 1.364 155 N HN 0.576 nan 8.380 nan 0.000 0.512 156 E N -0.659 119.564 120.200 0.037 0.000 3.078 156 E HA 0.641 4.993 4.350 0.004 0.000 0.233 156 E C 1.016 177.630 176.600 0.023 0.000 0.746 156 E CA -0.847 55.565 56.400 0.020 0.000 1.490 156 E CB 0.140 29.833 29.700 -0.013 0.000 1.807 156 E HN 0.186 nan 8.360 nan 0.000 0.463 157 G N -0.038 108.756 108.800 -0.009 0.000 3.495 157 G HA2 0.317 4.280 3.960 0.004 0.000 0.178 157 G HA3 0.317 4.280 3.960 0.004 0.000 0.178 157 G C -0.490 174.364 174.900 -0.076 0.000 1.262 157 G CA 0.066 45.154 45.100 -0.021 0.000 1.096 157 G HN 0.366 nan 8.290 nan 0.000 0.727 158 S N -1.088 114.602 115.700 -0.016 0.000 2.738 158 S HA 0.707 5.179 4.470 0.004 0.000 0.284 158 S C -0.482 174.121 174.600 0.005 0.000 1.146 158 S CA -0.246 57.947 58.200 -0.011 0.000 0.997 158 S CB 1.659 64.895 63.200 0.061 0.000 1.081 158 S HN 0.907 nan 8.310 nan 0.000 0.553 159 T N -0.040 114.524 114.554 0.017 0.000 4.307 159 T HA 0.465 4.817 4.350 0.004 0.000 0.313 159 T C 0.616 175.338 174.700 0.037 0.000 0.710 159 T CA 0.325 62.438 62.100 0.022 0.000 0.920 159 T CB -0.593 68.281 68.868 0.010 0.000 1.155 159 T HN 1.473 nan 8.240 nan 0.000 0.468 160 G N 4.137 112.965 108.800 0.046 0.000 2.684 160 G HA2 -0.334 3.628 3.960 0.004 0.000 0.358 160 G HA3 -0.334 3.628 3.960 0.004 0.000 0.358 160 G C 1.002 175.955 174.900 0.089 0.000 1.164 160 G CA 1.380 46.514 45.100 0.057 0.000 0.935 160 G HN 1.283 nan 8.290 nan 0.000 0.574 161 S N -0.757 115.000 115.700 0.095 0.000 2.728 161 S HA 0.467 4.939 4.470 0.004 0.000 0.257 161 S C 1.016 175.753 174.600 0.228 0.000 1.060 161 S CA 0.907 59.200 58.200 0.154 0.000 1.126 161 S CB 0.664 63.885 63.200 0.034 0.000 1.099 161 S HN 0.937 nan 8.310 nan 0.000 0.617 162 S N 1.317 117.094 115.700 0.129 0.000 2.549 162 S HA 0.497 4.970 4.470 0.004 0.000 0.260 162 S C 0.210 174.856 174.600 0.077 0.000 1.217 162 S CA -0.137 58.128 58.200 0.109 0.000 1.001 162 S CB 0.912 64.143 63.200 0.052 0.000 1.059 162 S HN 0.225 nan 8.310 nan 0.000 0.537 163 S N -0.546 115.149 115.700 -0.008 0.000 2.500 163 S HA 0.503 4.975 4.470 0.004 0.000 0.301 163 S C 0.210 174.732 174.600 -0.129 0.000 1.092 163 S CA -0.235 57.886 58.200 -0.131 0.000 1.030 163 S CB 1.185 64.300 63.200 -0.142 0.000 1.031 163 S HN 0.858 nan 8.310 nan 0.000 0.483 164 T N 1.217 115.660 114.554 -0.186 0.000 3.176 164 T HA 0.312 4.664 4.350 0.004 0.000 0.263 164 T C 0.265 174.867 174.700 -0.163 0.000 1.021 164 T CA -0.250 61.769 62.100 -0.135 0.000 0.905 164 T CB -0.184 68.617 68.868 -0.112 0.000 1.057 164 T HN 0.313 nan 8.240 nan 0.000 0.558 165 V N 2.013 121.794 119.914 -0.222 0.000 2.614 165 V HA 0.597 4.719 4.120 0.004 0.000 0.291 165 V C 1.300 177.240 176.094 -0.257 0.000 1.049 165 V CA -0.077 62.091 62.300 -0.220 0.000 1.038 165 V CB 0.969 32.640 31.823 -0.255 0.000 0.980 165 V HN 0.675 nan 8.190 nan 0.000 0.481 166 G N 3.305 111.984 108.800 -0.202 0.000 2.532 166 G HA2 0.450 4.412 3.960 0.004 0.000 0.291 166 G HA3 0.450 4.412 3.960 0.004 0.000 0.291 166 G C -1.294 173.405 174.900 -0.336 0.000 1.349 166 G CA -0.415 44.586 45.100 -0.165 0.000 1.038 166 G HN 0.514 nan 8.290 nan 0.000 0.518 167 Y N -0.368 119.843 120.300 -0.148 0.000 2.334 167 Y HA 0.354 4.906 4.550 0.003 0.000 0.328 167 Y C -1.266 174.585 175.900 -0.082 0.000 1.130 167 Y CA -2.071 55.876 58.100 -0.255 0.000 1.163 167 Y CB 2.314 40.612 38.460 -0.270 0.000 1.207 167 Y HN 0.277 nan 8.280 nan 0.000 0.471 168 P HA 0.066 nan 4.420 nan 0.000 0.253 168 P C 1.185 178.473 177.300 -0.021 0.000 1.260 168 P CA 0.572 63.746 63.100 0.124 0.000 0.800 168 P CB 0.182 32.035 31.700 0.255 0.000 1.162 169 G N 1.312 110.042 108.800 -0.115 0.000 2.418 169 G HA2 -0.264 3.698 3.960 0.004 0.000 0.217 169 G HA3 -0.264 3.698 3.960 0.004 0.000 0.217 169 G C 1.577 176.365 174.900 -0.188 0.000 1.158 169 G CA 0.528 45.563 45.100 -0.108 0.000 0.771 169 G HN 0.288 nan 8.290 nan 0.000 0.545 170 K N -0.538 119.610 120.400 -0.419 0.000 2.280 170 K HA -0.055 4.267 4.320 0.004 0.000 0.202 170 K C -0.176 176.263 176.600 -0.268 0.000 1.047 170 K CA 0.190 56.200 56.287 -0.463 0.000 0.942 170 K CB -0.165 31.704 32.500 -1.050 0.000 0.739 170 K HN 0.336 nan 8.250 nan 0.000 0.457 171 Y N 0.986 121.213 120.300 -0.120 0.000 2.436 171 Y HA 0.178 4.730 4.550 0.004 0.000 0.343 171 Y C -1.782 174.108 175.900 -0.016 0.000 1.008 171 Y CA -3.046 55.042 58.100 -0.020 0.000 1.241 171 Y CB 0.744 39.235 38.460 0.052 0.000 1.153 171 Y HN 0.057 nan 8.280 nan 0.000 0.521 172 P HA -0.145 nan 4.420 nan 0.000 0.234 172 P C 0.909 178.246 177.300 0.060 0.000 1.162 172 P CA 1.450 64.594 63.100 0.072 0.000 0.759 172 P CB 0.103 31.836 31.700 0.055 0.000 0.813 173 S N -2.813 112.933 115.700 0.076 0.000 2.577 173 S HA 0.169 4.641 4.470 0.004 0.000 0.219 173 S C 0.546 175.179 174.600 0.055 0.000 0.962 173 S CA -0.348 57.883 58.200 0.051 0.000 0.921 173 S CB -0.519 62.703 63.200 0.037 0.000 0.789 173 S HN -0.158 nan 8.310 nan 0.000 0.497 174 V N 1.645 121.599 119.914 0.067 0.000 2.850 174 V HA 0.514 4.636 4.120 0.004 0.000 0.315 174 V C -0.246 175.873 176.094 0.041 0.000 1.064 174 V CA -1.085 61.250 62.300 0.058 0.000 0.979 174 V CB 1.655 33.523 31.823 0.075 0.000 1.039 174 V HN 0.394 nan 8.190 nan 0.000 0.452 175 I N 2.785 123.380 120.570 0.041 0.000 2.337 175 I HA 0.559 4.732 4.170 0.004 0.000 0.285 175 I C 0.380 176.516 176.117 0.031 0.000 1.041 175 I CA -0.172 61.150 61.300 0.036 0.000 1.199 175 I CB 1.208 39.236 38.000 0.046 0.000 1.370 175 I HN 0.644 nan 8.210 nan 0.000 0.470 176 A N 6.558 129.385 122.820 0.013 0.000 2.301 176 A HA 0.710 5.033 4.320 0.004 0.000 0.298 176 A C -0.286 177.305 177.584 0.011 0.000 1.185 176 A CA -0.421 51.616 52.037 0.000 0.000 0.830 176 A CB 0.700 19.675 19.000 -0.042 0.000 1.112 176 A HN 0.457 nan 8.150 nan 0.000 0.508 177 V N 2.903 122.833 119.914 0.026 0.000 2.357 177 V HA 0.539 4.662 4.120 0.004 0.000 0.284 177 V C 0.994 177.113 176.094 0.042 0.000 1.018 177 V CA -0.305 62.022 62.300 0.044 0.000 0.841 177 V CB 1.133 32.998 31.823 0.069 0.000 0.991 177 V HN 1.091 nan 8.190 nan 0.000 0.437 178 G N 3.398 112.215 108.800 0.028 0.000 2.432 178 G HA2 0.551 4.513 3.960 0.004 0.000 0.257 178 G HA3 0.551 4.513 3.960 0.004 0.000 0.257 178 G C 0.003 174.932 174.900 0.047 0.000 1.238 178 G CA 0.057 45.167 45.100 0.016 0.000 0.838 178 G HN 1.088 nan 8.290 nan 0.000 0.547 179 A N 1.177 124.031 122.820 0.057 0.000 2.292 179 A HA 0.717 5.039 4.320 0.004 0.000 0.319 179 A C 0.291 177.864 177.584 -0.019 0.000 1.206 179 A CA -0.429 51.653 52.037 0.074 0.000 0.835 179 A CB 1.029 20.172 19.000 0.238 0.000 1.164 179 A HN 1.671 nan 8.150 nan 0.000 0.505 180 V N 0.281 120.212 119.914 0.029 0.000 3.103 180 V HA 0.812 4.934 4.120 0.004 0.000 0.318 180 V C -0.243 175.894 176.094 0.073 0.000 1.114 180 V CA -0.691 61.632 62.300 0.037 0.000 1.020 180 V CB 1.643 33.518 31.823 0.087 0.000 1.085 180 V HN 0.938 nan 8.190 nan 0.000 0.446 181 D N 0.330 120.768 120.400 0.064 0.000 2.560 181 D HA 0.309 4.951 4.640 0.004 0.000 0.277 181 D C 1.153 177.504 176.300 0.085 0.000 1.194 181 D CA 0.132 54.182 54.000 0.083 0.000 1.092 181 D CB 0.442 41.252 40.800 0.016 0.000 1.169 181 D HN 0.675 nan 8.370 nan 0.000 0.607 182 S N -1.677 113.997 115.700 -0.043 0.000 2.603 182 S HA 0.006 4.478 4.470 0.004 0.000 0.229 182 S C 0.906 175.506 174.600 -0.000 0.000 0.972 182 S CA 0.049 58.251 58.200 0.003 0.000 0.935 182 S CB -0.500 62.562 63.200 -0.230 0.000 0.769 182 S HN 0.336 nan 8.310 nan 0.000 0.536 183 S N 2.094 117.792 115.700 -0.003 0.000 2.602 183 S HA 0.291 4.763 4.470 0.004 0.000 0.240 183 S C 0.183 174.798 174.600 0.026 0.000 0.992 183 S CA -0.623 57.577 58.200 -0.000 0.000 0.971 183 S CB -0.199 62.994 63.200 -0.012 0.000 0.855 183 S HN 0.579 nan 8.310 nan 0.000 0.481 184 N N 1.863 120.593 118.700 0.049 0.000 2.681 184 N HA -0.146 4.597 4.740 0.004 0.000 0.250 184 N C -0.651 174.949 175.510 0.149 0.000 1.133 184 N CA 0.747 53.846 53.050 0.082 0.000 0.732 184 N CB -0.727 37.789 38.487 0.048 0.000 1.107 184 N HN 0.494 nan 8.380 nan 0.000 0.559 185 Q N 0.858 120.724 119.800 0.110 0.000 2.327 185 Q HA 0.136 4.479 4.340 0.004 0.000 0.254 185 Q C 0.908 176.974 176.000 0.111 0.000 0.952 185 Q CA -0.014 55.873 55.803 0.140 0.000 0.884 185 Q CB 1.383 30.158 28.738 0.061 0.000 1.224 185 Q HN 0.300 nan 8.270 nan 0.000 0.422 186 R N 0.921 121.462 120.500 0.069 0.000 2.340 186 R HA 0.396 4.738 4.340 0.004 0.000 0.300 186 R C -0.579 175.591 176.300 -0.217 0.000 1.069 186 R CA -0.225 55.759 56.100 -0.193 0.000 0.984 186 R CB 0.632 30.578 30.300 -0.591 0.000 1.003 186 R HN 0.661 nan 8.270 nan 0.000 0.459 187 A N 3.607 126.234 122.820 -0.322 0.000 2.546 187 A HA 0.053 4.375 4.320 0.004 0.000 0.243 187 A C 1.153 178.374 177.584 -0.606 0.000 1.063 187 A CA 0.167 51.858 52.037 -0.576 0.000 0.757 187 A CB 0.305 18.707 19.000 -0.996 0.000 0.991 187 A HN 1.011 nan 8.150 nan 0.000 0.503 188 S N 1.660 117.119 115.700 -0.402 0.000 2.407 188 S HA -0.226 4.246 4.470 0.004 0.000 0.235 188 S C 1.090 175.603 174.600 -0.145 0.000 1.036 188 S CA 2.161 60.247 58.200 -0.190 0.000 1.013 188 S CB -0.556 62.606 63.200 -0.063 0.000 0.820 188 S HN 1.052 nan 8.310 nan 0.000 0.476 189 F N 1.463 121.418 119.950 0.009 0.000 2.731 189 F HA 0.522 5.051 4.527 0.004 0.000 0.304 189 F C 0.598 176.384 175.800 -0.023 0.000 1.133 189 F CA -0.966 57.032 58.000 -0.004 0.000 1.380 189 F CB -0.686 38.319 39.000 0.009 0.000 1.079 189 F HN -0.039 nan 8.300 nan 0.000 0.550 190 S N 0.748 116.388 115.700 -0.101 0.000 2.499 190 S HA 0.445 4.918 4.470 0.004 0.000 0.279 190 S C 0.336 174.892 174.600 -0.073 0.000 1.219 190 S CA -0.540 57.664 58.200 0.008 0.000 1.062 190 S CB 0.453 63.562 63.200 -0.153 0.000 0.978 190 S HN 0.324 nan 8.310 nan 0.000 0.489 191 S N 2.273 117.949 115.700 -0.041 0.000 2.572 191 S HA 0.314 4.786 4.470 0.004 0.000 0.267 191 S C -0.051 174.384 174.600 -0.276 0.000 1.361 191 S CA -0.224 57.893 58.200 -0.140 0.000 1.009 191 S CB 0.570 63.702 63.200 -0.114 0.000 0.888 191 S HN 1.075 nan 8.310 nan 0.000 0.553 192 V N -1.437 118.211 119.914 -0.444 0.000 2.841 192 V HA 1.054 5.176 4.120 0.004 0.000 0.310 192 V C -0.079 175.450 176.094 -0.941 0.000 1.090 192 V CA -0.198 61.643 62.300 -0.766 0.000 0.930 192 V CB 1.402 32.668 31.823 -0.928 0.000 1.014 192 V HN 1.160 nan 8.190 nan 0.000 0.425 193 G N 3.170 111.262 108.800 -1.181 0.000 2.387 193 G HA2 0.583 4.545 3.960 0.004 0.000 0.294 193 G HA3 0.583 4.545 3.960 0.004 0.000 0.294 193 G C -2.930 171.627 174.900 -0.572 0.000 1.509 193 G CA -0.108 44.431 45.100 -0.935 0.000 0.806 193 G HN 0.495 nan 8.290 nan 0.000 0.546 194 P HA 0.002 nan 4.420 nan 0.000 0.218 194 P C 0.971 178.252 177.300 -0.032 0.000 1.149 194 P CA 1.259 64.359 63.100 -0.000 0.000 0.817 194 P CB 0.307 32.051 31.700 0.073 0.000 0.785 195 E N -1.215 118.926 120.200 -0.099 0.000 2.479 195 E HA 0.070 4.422 4.350 0.004 0.000 0.193 195 E C 0.213 176.748 176.600 -0.108 0.000 1.049 195 E CA -0.362 55.976 56.400 -0.102 0.000 0.870 195 E CB -0.167 29.442 29.700 -0.153 0.000 0.944 195 E HN 0.089 nan 8.360 nan 0.000 0.492 196 L N 1.762 122.911 121.223 -0.122 0.000 2.325 196 L HA 0.114 4.457 4.340 0.004 0.000 0.284 196 L C 0.242 177.098 176.870 -0.025 0.000 1.089 196 L CA 0.297 55.079 54.840 -0.096 0.000 0.836 196 L CB 0.582 42.552 42.059 -0.148 0.000 1.184 196 L HN -0.148 nan 8.230 nan 0.000 0.444 197 D N 3.610 124.003 120.400 -0.012 0.000 2.154 197 D HA 0.069 4.711 4.640 0.004 0.000 0.211 197 D C 0.381 176.705 176.300 0.039 0.000 0.977 197 D CA 1.660 55.672 54.000 0.019 0.000 0.869 197 D CB 0.252 41.060 40.800 0.015 0.000 1.022 197 D HN 0.415 nan 8.370 nan 0.000 0.461 198 V N -2.498 117.442 119.914 0.044 0.000 3.160 198 V HA 0.576 4.699 4.120 0.004 0.000 0.310 198 V C -0.641 175.495 176.094 0.069 0.000 1.181 198 V CA -1.100 61.238 62.300 0.063 0.000 1.047 198 V CB 2.542 34.402 31.823 0.062 0.000 1.068 198 V HN -0.139 nan 8.190 nan 0.000 0.441 199 M N 1.783 121.436 119.600 0.089 0.000 2.472 199 M HA 0.926 5.408 4.480 0.004 0.000 0.331 199 M C -0.120 176.223 176.300 0.071 0.000 1.170 199 M CA -0.273 55.082 55.300 0.092 0.000 1.009 199 M CB 1.439 34.135 32.600 0.160 0.000 1.672 199 M HN 1.309 nan 8.290 nan 0.000 0.453 200 A N 2.792 125.641 122.820 0.048 0.000 2.601 200 A HA 0.771 5.094 4.320 0.004 0.000 0.291 200 A C -2.800 174.744 177.584 -0.067 0.000 1.075 200 A CA -1.203 50.831 52.037 -0.006 0.000 0.671 200 A CB 1.104 20.126 19.000 0.037 0.000 1.277 200 A HN 0.500 nan 8.150 nan 0.000 0.417 201 P HA 0.121 nan 4.420 nan 0.000 0.252 201 P C 0.768 177.992 177.300 -0.126 0.000 1.183 201 P CA 1.256 64.142 63.100 -0.357 0.000 0.973 201 P CB -0.002 31.083 31.700 -1.024 0.000 0.990 202 G N 2.285 111.140 108.800 0.092 0.000 3.079 202 G HA2 0.166 4.129 3.960 0.004 0.000 0.233 202 G HA3 0.166 4.129 3.960 0.004 0.000 0.233 202 G C -0.002 175.120 174.900 0.370 0.000 1.062 202 G CA 0.141 45.389 45.100 0.248 0.000 0.809 202 G HN 0.346 nan 8.290 nan 0.000 0.535 203 V N 1.021 121.147 119.914 0.353 0.000 2.483 203 V HA 0.439 4.561 4.120 0.004 0.000 0.295 203 V C 0.528 176.880 176.094 0.431 0.000 1.035 203 V CA -0.462 62.063 62.300 0.375 0.000 0.896 203 V CB 1.399 33.384 31.823 0.270 0.000 0.986 203 V HN 0.316 nan 8.190 nan 0.000 0.447 204 S N 4.214 120.123 115.700 0.348 0.000 3.405 204 S HA -0.141 4.332 4.470 0.004 0.000 0.373 204 S C -0.130 174.702 174.600 0.388 0.000 0.939 204 S CA 0.163 58.553 58.200 0.317 0.000 1.295 204 S CB -1.036 62.312 63.200 0.248 0.000 0.919 204 S HN 0.454 nan 8.310 nan 0.000 0.535 205 I N 2.126 122.872 120.570 0.294 0.000 2.297 205 I HA 0.284 4.457 4.170 0.004 0.000 0.291 205 I C 0.472 176.717 176.117 0.213 0.000 1.033 205 I CA -0.374 61.037 61.300 0.186 0.000 1.253 205 I CB 1.151 39.307 38.000 0.260 0.000 1.396 205 I HN 0.503 nan 8.210 nan 0.000 0.476 206 Q N 5.552 125.417 119.800 0.107 0.000 2.274 206 Q HA 0.537 4.879 4.340 0.004 0.000 0.256 206 Q C -0.608 175.340 176.000 -0.087 0.000 0.927 206 Q CA 0.179 56.014 55.803 0.053 0.000 0.939 206 Q CB 1.353 30.122 28.738 0.053 0.000 1.201 206 Q HN 0.686 nan 8.270 nan 0.000 0.426 207 S N 2.042 117.583 115.700 -0.264 0.000 2.840 207 S HA 0.637 5.109 4.470 0.004 0.000 0.307 207 S C -1.017 173.476 174.600 -0.177 0.000 1.180 207 S CA -0.253 57.714 58.200 -0.388 0.000 0.846 207 S CB 0.827 63.510 63.200 -0.861 0.000 1.233 207 S HN 0.832 nan 8.310 nan 0.000 0.548 208 T N 1.166 115.597 114.554 -0.205 0.000 2.930 208 T HA 0.565 4.918 4.350 0.004 0.000 0.306 208 T C -0.294 174.365 174.700 -0.068 0.000 1.045 208 T CA -0.228 61.744 62.100 -0.214 0.000 1.134 208 T CB -0.239 68.318 68.868 -0.518 0.000 0.961 208 T HN 0.478 nan 8.240 nan 0.000 0.545 209 L N 3.236 124.457 121.223 -0.003 0.000 2.482 209 L HA 0.453 4.795 4.340 0.004 0.000 0.263 209 L C -2.487 174.450 176.870 0.112 0.000 0.957 209 L CA -2.817 52.087 54.840 0.108 0.000 0.836 209 L CB 2.930 45.052 42.059 0.105 0.000 1.324 209 L HN 0.479 nan 8.230 nan 0.000 0.406 210 P HA 0.094 nan 4.420 nan 0.000 0.267 210 P C 0.226 177.483 177.300 -0.072 0.000 1.201 210 P CA 0.510 63.612 63.100 0.003 0.000 0.775 210 P CB 0.513 32.221 31.700 0.013 0.000 0.854 211 G N 2.082 110.789 108.800 -0.156 0.000 2.689 211 G HA2 -0.227 3.735 3.960 0.004 0.000 0.273 211 G HA3 -0.227 3.735 3.960 0.004 0.000 0.273 211 G C 0.248 175.026 174.900 -0.204 0.000 1.062 211 G CA -0.037 44.971 45.100 -0.153 0.000 1.279 211 G HN 0.876 nan 8.290 nan 0.000 0.547 212 N N -0.725 117.761 118.700 -0.357 0.000 2.699 212 N HA -0.209 4.533 4.740 0.004 0.000 0.256 212 N C 0.235 175.594 175.510 -0.252 0.000 0.993 212 N CA 2.349 55.175 53.050 -0.373 0.000 0.759 212 N CB -0.726 37.666 38.487 -0.159 0.000 0.906 212 N HN 1.080 nan 8.380 nan 0.000 0.541 213 K N -0.165 120.021 120.400 -0.356 0.000 2.466 213 K HA 0.580 4.902 4.320 0.004 0.000 0.277 213 K C -1.228 175.150 176.600 -0.369 0.000 1.039 213 K CA -0.639 55.542 56.287 -0.176 0.000 0.904 213 K CB 1.423 33.905 32.500 -0.031 0.000 1.506 213 K HN 0.102 nan 8.250 nan 0.000 0.441 214 Y N -1.383 118.981 120.300 0.107 0.000 2.592 214 Y HA 0.591 5.143 4.550 0.003 0.000 0.334 214 Y C 0.015 175.926 175.900 0.017 0.000 1.136 214 Y CA -0.871 57.253 58.100 0.039 0.000 1.042 214 Y CB 2.863 41.332 38.460 0.015 0.000 1.325 214 Y HN 0.766 nan 8.280 nan 0.000 0.457 215 G N 0.066 108.953 108.800 0.144 0.000 2.559 215 G HA2 0.687 4.649 3.960 0.004 0.000 0.291 215 G HA3 0.687 4.649 3.960 0.004 0.000 0.291 215 G C -2.129 172.789 174.900 0.030 0.000 1.424 215 G CA -0.405 44.722 45.100 0.046 0.000 0.786 215 G HN 0.806 nan 8.290 nan 0.000 0.485 216 A N -0.636 122.128 122.820 -0.093 0.000 2.355 216 A HA 0.910 5.232 4.320 0.004 0.000 0.324 216 A C -1.719 175.702 177.584 -0.273 0.000 1.117 216 A CA -0.571 51.453 52.037 -0.022 0.000 0.785 216 A CB 1.296 20.319 19.000 0.039 0.000 1.254 216 A HN 0.776 nan 8.150 nan 0.000 0.453 217 Y N 0.540 120.920 120.300 0.133 0.000 2.553 217 Y HA 0.417 4.969 4.550 0.003 0.000 0.347 217 Y C -0.287 175.637 175.900 0.040 0.000 1.019 217 Y CA -1.259 56.793 58.100 -0.081 0.000 1.032 217 Y CB 2.277 40.439 38.460 -0.497 0.000 1.284 217 Y HN 0.660 nan 8.280 nan 0.000 0.466 218 N N 1.360 120.194 118.700 0.222 0.000 2.417 218 N HA 0.672 5.414 4.740 0.004 0.000 0.274 218 N C -0.665 174.730 175.510 -0.192 0.000 0.987 218 N CA -0.425 52.683 53.050 0.097 0.000 0.912 218 N CB 1.996 40.573 38.487 0.150 0.000 1.177 218 N HN 0.844 nan 8.380 nan 0.000 0.490 219 G N -0.605 108.152 108.800 -0.073 0.000 2.752 219 G HA2 0.079 4.041 3.960 0.004 0.000 0.298 219 G HA3 0.079 4.041 3.960 0.004 0.000 0.298 219 G C 0.334 175.280 174.900 0.075 0.000 1.434 219 G CA -0.443 44.551 45.100 -0.176 0.000 1.004 219 G HN 0.299 nan 8.290 nan 0.000 0.560 220 T N 0.022 114.633 114.554 0.095 0.000 3.077 220 T HA -0.085 4.267 4.350 0.004 0.000 0.269 220 T C 2.038 176.808 174.700 0.117 0.000 1.146 220 T CA 2.268 64.473 62.100 0.175 0.000 1.091 220 T CB -0.179 68.772 68.868 0.138 0.000 0.892 220 T HN 0.957 nan 8.240 nan 0.000 0.533 221 S N -1.068 114.681 115.700 0.083 0.000 2.554 221 S HA 0.296 4.768 4.470 0.004 0.000 0.226 221 S C 1.278 175.924 174.600 0.076 0.000 0.980 221 S CA -0.449 57.806 58.200 0.090 0.000 0.939 221 S CB 0.038 63.321 63.200 0.140 0.000 0.832 221 S HN 0.315 nan 8.310 nan 0.000 0.486 222 M N 1.215 120.891 119.600 0.127 0.000 2.567 222 M HA 0.504 4.986 4.480 0.004 0.000 0.261 222 M C 2.181 178.658 176.300 0.296 0.000 1.180 222 M CA 0.897 56.325 55.300 0.214 0.000 1.143 222 M CB -0.242 32.517 32.600 0.267 0.000 1.319 222 M HN 0.448 nan 8.290 nan 0.000 0.490 223 A N -1.058 121.902 122.820 0.234 0.000 1.898 223 A HA -0.066 4.256 4.320 0.004 0.000 0.214 223 A C 2.219 179.939 177.584 0.227 0.000 1.183 223 A CA 1.649 53.827 52.037 0.234 0.000 0.622 223 A CB -1.061 18.021 19.000 0.137 0.000 0.824 223 A HN 0.384 nan 8.150 nan 0.000 0.444 224 S N 0.276 116.070 115.700 0.157 0.000 2.413 224 S HA -0.136 4.336 4.470 0.004 0.000 0.237 224 S C -0.240 174.425 174.600 0.109 0.000 1.044 224 S CA 2.030 60.302 58.200 0.120 0.000 1.024 224 S CB -0.704 62.552 63.200 0.094 0.000 0.829 224 S HN 0.513 nan 8.310 nan 0.000 0.475 225 P HA 0.073 nan 4.420 nan 0.000 0.219 225 P C 0.709 178.009 177.300 0.001 0.000 1.154 225 P CA 1.156 64.277 63.100 0.035 0.000 0.826 225 P CB -0.216 31.475 31.700 -0.016 0.000 0.795 226 H N -0.188 118.898 119.070 0.028 0.000 2.265 226 H HA -0.114 4.444 4.556 0.003 0.000 0.295 226 H C 2.041 177.387 175.328 0.031 0.000 1.084 226 H CA 1.776 57.836 56.048 0.020 0.000 1.261 226 H CB -1.290 28.480 29.762 0.014 0.000 1.360 226 H HN -0.210 nan 8.280 nan 0.000 0.487 227 V N 0.768 120.791 119.914 0.182 0.000 2.250 227 V HA -0.361 3.762 4.120 0.004 0.000 0.250 227 V C 2.615 178.763 176.094 0.089 0.000 1.060 227 V CA 2.029 64.402 62.300 0.122 0.000 1.030 227 V CB -1.203 30.682 31.823 0.104 0.000 0.643 227 V HN 0.657 nan 8.190 nan 0.000 0.445 228 A N -0.080 122.787 122.820 0.078 0.000 1.986 228 A HA -0.172 4.150 4.320 0.004 0.000 0.220 228 A C 2.306 179.928 177.584 0.064 0.000 1.171 228 A CA 2.293 54.371 52.037 0.068 0.000 0.640 228 A CB -1.004 18.035 19.000 0.064 0.000 0.811 228 A HN 0.610 nan 8.150 nan 0.000 0.451 229 G N -1.453 107.379 108.800 0.054 0.000 2.510 229 G HA2 0.226 4.188 3.960 0.004 0.000 0.212 229 G HA3 0.226 4.188 3.960 0.004 0.000 0.212 229 G C 1.712 176.649 174.900 0.061 0.000 1.151 229 G CA 0.950 46.082 45.100 0.054 0.000 0.817 229 G HN 0.754 nan 8.290 nan 0.000 0.534 230 A N 1.745 124.600 122.820 0.059 0.000 1.896 230 A HA -0.005 4.317 4.320 0.004 0.000 0.220 230 A C 2.828 180.445 177.584 0.056 0.000 1.206 230 A CA 2.883 54.950 52.037 0.050 0.000 0.647 230 A CB -1.118 17.919 19.000 0.061 0.000 0.828 230 A HN 0.969 nan 8.150 nan 0.000 0.455 231 A N -0.336 122.525 122.820 0.069 0.000 1.903 231 A HA -0.014 4.308 4.320 0.004 0.000 0.219 231 A C 2.586 180.208 177.584 0.063 0.000 1.191 231 A CA 3.044 55.127 52.037 0.077 0.000 0.638 231 A CB -1.376 17.674 19.000 0.082 0.000 0.823 231 A HN 1.461 nan 8.150 nan 0.000 0.451 232 A N -0.600 122.257 122.820 0.061 0.000 1.881 232 A HA -0.193 4.129 4.320 0.004 0.000 0.219 232 A C 1.928 179.532 177.584 0.034 0.000 1.215 232 A CA 2.224 54.293 52.037 0.054 0.000 0.648 232 A CB -0.780 18.259 19.000 0.066 0.000 0.832 232 A HN 0.531 nan 8.150 nan 0.000 0.455 233 L N -0.546 120.704 121.223 0.045 0.000 2.376 233 L HA 0.034 4.377 4.340 0.004 0.000 0.219 233 L C 2.218 179.056 176.870 -0.055 0.000 1.133 233 L CA 0.796 55.657 54.840 0.035 0.000 0.816 233 L CB -0.623 41.493 42.059 0.095 0.000 0.933 233 L HN 0.399 nan 8.230 nan 0.000 0.449 234 I N -1.261 119.287 120.570 -0.036 0.000 2.133 234 I HA -0.281 3.891 4.170 0.004 0.000 0.238 234 I C 2.217 178.213 176.117 -0.201 0.000 1.074 234 I CA 0.870 62.121 61.300 -0.082 0.000 1.342 234 I CB -0.130 37.905 38.000 0.057 0.000 1.053 234 I HN 0.189 nan 8.210 nan 0.000 0.404 235 L N 0.774 121.949 121.223 -0.081 0.000 2.127 235 L HA -0.207 4.135 4.340 0.004 0.000 0.211 235 L C 2.788 179.575 176.870 -0.139 0.000 1.089 235 L CA 1.936 56.728 54.840 -0.080 0.000 0.757 235 L CB -1.243 40.824 42.059 0.014 0.000 0.899 235 L HN 0.298 nan 8.230 nan 0.000 0.434 236 S N -1.235 114.395 115.700 -0.117 0.000 2.382 236 S HA -0.233 4.239 4.470 0.004 0.000 0.228 236 S C 1.978 176.437 174.600 -0.235 0.000 1.027 236 S CA 1.248 59.393 58.200 -0.092 0.000 0.991 236 S CB -0.223 62.987 63.200 0.016 0.000 0.823 236 S HN 0.440 nan 8.310 nan 0.000 0.469 237 K N 1.038 121.132 120.400 -0.509 0.000 2.067 237 K HA 0.007 4.329 4.320 0.004 0.000 0.203 237 K C 0.375 176.429 176.600 -0.910 0.000 1.048 237 K CA 0.901 56.609 56.287 -0.966 0.000 0.954 237 K CB -0.017 31.682 32.500 -1.336 0.000 0.737 237 K HN 0.489 nan 8.250 nan 0.000 0.444 238 H N 0.576 119.196 119.070 -0.749 0.000 2.507 238 H HA 0.159 4.717 4.556 0.003 0.000 0.271 238 H C -2.034 172.992 175.328 -0.504 0.000 1.224 238 H CA -1.683 53.784 56.048 -0.970 0.000 1.000 238 H CB 0.824 29.008 29.762 -2.630 0.000 1.663 238 H HN 0.274 nan 8.280 nan 0.000 0.548 239 P HA -0.186 nan 4.420 nan 0.000 0.231 239 P C 0.270 177.586 177.300 0.027 0.000 1.154 239 P CA 1.109 64.171 63.100 -0.063 0.000 0.762 239 P CB 0.280 31.950 31.700 -0.050 0.000 0.790 240 N N -2.793 115.950 118.700 0.071 0.000 2.415 240 N HA -0.061 4.681 4.740 0.004 0.000 0.174 240 N C 0.380 176.044 175.510 0.258 0.000 1.048 240 N CA -0.224 52.908 53.050 0.138 0.000 0.895 240 N CB -1.080 37.486 38.487 0.131 0.000 1.036 240 N HN -0.044 nan 8.380 nan 0.000 0.449 241 W N 2.969 124.292 121.300 0.038 0.000 2.377 241 W HA 0.041 4.703 4.660 0.003 0.000 0.341 241 W C 0.648 177.170 176.519 0.004 0.000 1.240 241 W CA -0.533 56.820 57.345 0.013 0.000 1.311 241 W CB -0.395 29.076 29.460 0.018 0.000 1.175 241 W HN -0.053 nan 8.180 nan 0.000 0.571 242 T N 0.620 115.253 114.554 0.132 0.000 2.748 242 T HA -0.031 4.322 4.350 0.004 0.000 0.304 242 T C 1.247 175.995 174.700 0.080 0.000 1.041 242 T CA -0.038 62.102 62.100 0.067 0.000 1.033 242 T CB 0.530 69.391 68.868 -0.011 0.000 0.995 242 T HN 0.527 nan 8.240 nan 0.000 0.536 243 N N 0.142 118.873 118.700 0.053 0.000 2.244 243 N HA -0.136 4.606 4.740 0.004 0.000 0.183 243 N C 1.548 177.081 175.510 0.038 0.000 1.016 243 N CA 1.425 54.508 53.050 0.054 0.000 0.866 243 N CB -0.277 38.230 38.487 0.034 0.000 0.980 243 N HN 0.522 nan 8.380 nan 0.000 0.430 244 T N -0.400 114.159 114.554 0.008 0.000 2.978 244 T HA -0.043 4.309 4.350 0.004 0.000 0.262 244 T C 1.589 176.254 174.700 -0.059 0.000 1.063 244 T CA 0.447 62.536 62.100 -0.018 0.000 1.140 244 T CB -0.223 68.628 68.868 -0.029 0.000 0.886 244 T HN 0.299 nan 8.240 nan 0.000 0.470 245 Q N 0.750 120.495 119.800 -0.091 0.000 2.096 245 Q HA -0.156 4.186 4.340 0.004 0.000 0.208 245 Q C 2.223 178.100 176.000 -0.206 0.000 0.993 245 Q CA 1.713 57.360 55.803 -0.260 0.000 0.862 245 Q CB -0.290 28.237 28.738 -0.352 0.000 0.915 245 Q HN 0.393 nan 8.270 nan 0.000 0.416 246 V N 0.452 120.381 119.914 0.025 0.000 2.490 246 V HA -0.272 3.850 4.120 0.004 0.000 0.250 246 V C 2.268 178.414 176.094 0.086 0.000 1.061 246 V CA 2.150 64.534 62.300 0.141 0.000 1.064 246 V CB -0.847 31.097 31.823 0.202 0.000 0.670 246 V HN 0.378 nan 8.190 nan 0.000 0.461 247 R N 0.842 121.366 120.500 0.040 0.000 2.052 247 R HA -0.104 4.238 4.340 0.004 0.000 0.226 247 R C 2.516 178.823 176.300 0.012 0.000 1.145 247 R CA 1.770 57.890 56.100 0.033 0.000 0.952 247 R CB -0.636 29.677 30.300 0.022 0.000 0.847 247 R HN 0.410 nan 8.270 nan 0.000 0.431 248 S N 0.481 116.165 115.700 -0.026 0.000 2.378 248 S HA -0.246 4.227 4.470 0.004 0.000 0.229 248 S C 1.956 176.531 174.600 -0.043 0.000 1.052 248 S CA 1.837 60.007 58.200 -0.050 0.000 1.084 248 S CB -0.639 62.497 63.200 -0.107 0.000 0.950 248 S HN 0.513 nan 8.310 nan 0.000 0.440 249 S N 0.114 115.781 115.700 -0.055 0.000 2.537 249 S HA 0.013 4.485 4.470 0.004 0.000 0.240 249 S C 1.441 176.081 174.600 0.067 0.000 0.981 249 S CA 0.419 58.620 58.200 0.002 0.000 0.948 249 S CB -0.220 63.013 63.200 0.056 0.000 0.759 249 S HN 0.198 nan 8.310 nan 0.000 0.531 250 L N 0.910 122.168 121.223 0.058 0.000 2.286 250 L HA 0.263 4.605 4.340 0.004 0.000 0.203 250 L C 2.492 179.390 176.870 0.046 0.000 1.068 250 L CA 1.253 56.132 54.840 0.065 0.000 0.811 250 L CB -1.229 40.873 42.059 0.072 0.000 0.989 250 L HN 0.314 nan 8.230 nan 0.000 0.467 251 Q N 0.254 120.073 119.800 0.032 0.000 2.049 251 Q HA -0.086 4.256 4.340 0.004 0.000 0.198 251 Q C 0.852 176.866 176.000 0.024 0.000 0.971 251 Q CA 1.154 56.973 55.803 0.027 0.000 0.833 251 Q CB -0.433 28.316 28.738 0.019 0.000 0.896 251 Q HN 0.511 nan 8.270 nan 0.000 0.434 252 N N 0.203 118.911 118.700 0.013 0.000 2.416 252 N HA 0.019 4.761 4.740 0.004 0.000 0.215 252 N C 0.274 175.794 175.510 0.015 0.000 1.208 252 N CA 0.349 53.404 53.050 0.009 0.000 0.834 252 N CB 0.548 39.031 38.487 -0.006 0.000 1.072 252 N HN 0.061 nan 8.380 nan 0.000 0.472 253 T N -1.351 113.219 114.554 0.027 0.000 3.186 253 T HA 0.051 4.404 4.350 0.004 0.000 0.292 253 T C 0.645 175.365 174.700 0.033 0.000 0.915 253 T CA -0.130 61.989 62.100 0.032 0.000 0.902 253 T CB 0.298 69.194 68.868 0.046 0.000 1.192 253 T HN 0.372 nan 8.240 nan 0.000 0.563 254 T N 1.076 115.650 114.554 0.034 0.000 2.652 254 T HA 0.194 4.546 4.350 0.004 0.000 0.345 254 T C 0.390 175.105 174.700 0.025 0.000 1.051 254 T CA -0.116 62.004 62.100 0.034 0.000 1.021 254 T CB -0.024 68.867 68.868 0.039 0.000 1.141 254 T HN 0.043 nan 8.240 nan 0.000 0.518 255 T N 1.748 116.315 114.554 0.022 0.000 2.743 255 T HA 0.304 4.656 4.350 0.004 0.000 0.293 255 T C 0.144 174.842 174.700 -0.003 0.000 0.945 255 T CA -0.690 61.415 62.100 0.008 0.000 1.030 255 T CB 0.406 69.278 68.868 0.007 0.000 0.912 255 T HN 0.405 nan 8.240 nan 0.000 0.483 256 K N 3.404 123.792 120.400 -0.020 0.000 2.379 256 K HA 0.255 4.577 4.320 0.004 0.000 0.284 256 K C 0.585 177.118 176.600 -0.111 0.000 1.044 256 K CA -0.222 56.038 56.287 -0.045 0.000 0.974 256 K CB 0.806 33.281 32.500 -0.041 0.000 0.962 256 K HN 0.533 nan 8.250 nan 0.000 0.474 257 L N 1.028 122.142 121.223 -0.181 0.000 2.547 257 L HA 0.259 4.601 4.340 0.004 0.000 0.218 257 L C 0.901 177.268 176.870 -0.838 0.000 1.048 257 L CA -0.061 54.517 54.840 -0.438 0.000 0.859 257 L CB 0.583 42.408 42.059 -0.390 0.000 1.128 257 L HN 0.891 nan 8.230 nan 0.000 0.483 258 G N -0.425 107.930 108.800 -0.741 0.000 2.358 258 G HA2 -0.008 3.954 3.960 0.004 0.000 0.301 258 G HA3 -0.008 3.954 3.960 0.004 0.000 0.301 258 G C -1.544 173.333 174.900 -0.039 0.000 1.539 258 G CA -0.782 43.974 45.100 -0.573 0.000 0.893 258 G HN -0.041 nan 8.290 nan 0.000 0.636 259 D N 0.681 121.151 120.400 0.116 0.000 3.883 259 D HA -0.117 4.526 4.640 0.004 0.000 0.188 259 D C 1.850 178.363 176.300 0.355 0.000 1.056 259 D CA 1.212 55.340 54.000 0.214 0.000 0.706 259 D CB 0.493 41.417 40.800 0.208 0.000 1.163 259 D HN 0.382 nan 8.370 nan 0.000 0.585 260 S N 3.500 119.360 115.700 0.266 0.000 2.441 260 S HA -0.285 4.187 4.470 0.004 0.000 0.249 260 S C 1.435 176.220 174.600 0.309 0.000 1.097 260 S CA 1.520 59.868 58.200 0.248 0.000 1.080 260 S CB -0.368 62.948 63.200 0.194 0.000 0.914 260 S HN 0.694 nan 8.310 nan 0.000 0.464 261 F N -0.302 119.750 119.950 0.171 0.000 2.512 261 F HA 0.114 4.643 4.527 0.004 0.000 0.296 261 F C 1.539 177.301 175.800 -0.063 0.000 1.110 261 F CA 0.590 58.636 58.000 0.076 0.000 1.446 261 F CB 0.072 39.136 39.000 0.107 0.000 1.092 261 F HN 0.161 nan 8.300 nan 0.000 0.554 262 Y N -2.833 117.590 120.300 0.205 0.000 2.524 262 Y HA 0.052 4.604 4.550 0.003 0.000 0.270 262 Y C 1.014 176.735 175.900 -0.299 0.000 1.094 262 Y CA 0.769 58.784 58.100 -0.141 0.000 1.276 262 Y CB -0.097 38.251 38.460 -0.187 0.000 1.130 262 Y HN -0.002 nan 8.280 nan 0.000 0.536 263 Y N -1.483 118.934 120.300 0.196 0.000 2.452 263 Y HA 0.408 4.960 4.550 0.004 0.000 0.262 263 Y C 1.719 177.658 175.900 0.066 0.000 1.089 263 Y CA 0.089 58.253 58.100 0.105 0.000 1.262 263 Y CB 0.379 38.896 38.460 0.094 0.000 1.236 263 Y HN 0.061 nan 8.280 nan 0.000 0.512 264 G N 1.007 109.939 108.800 0.220 0.000 2.527 264 G HA2 -0.337 3.625 3.960 0.004 0.000 0.268 264 G HA3 -0.337 3.625 3.960 0.004 0.000 0.268 264 G C 0.983 175.958 174.900 0.126 0.000 1.175 264 G CA 0.426 45.602 45.100 0.126 0.000 0.962 264 G HN 0.084 nan 8.290 nan 0.000 0.560 265 K N 2.523 122.978 120.400 0.092 0.000 2.365 265 K HA 0.303 4.626 4.320 0.004 0.000 0.199 265 K C 1.787 178.428 176.600 0.069 0.000 1.045 265 K CA 2.156 58.485 56.287 0.069 0.000 0.962 265 K CB -0.667 31.865 32.500 0.053 0.000 0.759 265 K HN 2.083 nan 8.250 nan 0.000 0.469 266 G N 0.546 109.405 108.800 0.099 0.000 2.601 266 G HA2 -0.242 3.720 3.960 0.004 0.000 0.224 266 G HA3 -0.242 3.720 3.960 0.004 0.000 0.224 266 G C -1.298 173.656 174.900 0.091 0.000 1.171 266 G CA -0.218 44.938 45.100 0.094 0.000 1.009 266 G HN 0.181 nan 8.290 nan 0.000 0.589 267 L N 1.285 122.544 121.223 0.060 0.000 2.307 267 L HA 0.786 5.128 4.340 0.004 0.000 0.284 267 L C 0.618 177.516 176.870 0.047 0.000 1.023 267 L CA -0.774 54.100 54.840 0.056 0.000 0.810 267 L CB 1.292 43.378 42.059 0.046 0.000 1.231 267 L HN 1.095 nan 8.230 nan 0.000 0.423 268 I N 2.762 123.364 120.570 0.053 0.000 2.598 268 I HA 0.294 4.466 4.170 0.004 0.000 0.284 268 I C -0.316 175.830 176.117 0.048 0.000 1.140 268 I CA 0.476 61.808 61.300 0.054 0.000 1.420 268 I CB 0.297 38.335 38.000 0.064 0.000 1.387 268 I HN 0.679 nan 8.210 nan 0.000 0.553 269 N N 6.019 124.746 118.700 0.046 0.000 2.511 269 N HA 0.240 4.982 4.740 0.004 0.000 0.249 269 N C 0.696 176.232 175.510 0.043 0.000 0.971 269 N CA -0.712 52.362 53.050 0.039 0.000 0.938 269 N CB 1.542 40.050 38.487 0.035 0.000 1.131 269 N HN 0.568 nan 8.380 nan 0.000 0.505 270 V N 2.821 122.754 119.914 0.033 0.000 2.469 270 V HA -0.249 3.873 4.120 0.004 0.000 0.251 270 V C 2.193 178.306 176.094 0.031 0.000 1.064 270 V CA 1.928 64.245 62.300 0.027 0.000 1.066 270 V CB -0.877 30.940 31.823 -0.009 0.000 0.667 270 V HN 0.705 nan 8.190 nan 0.000 0.461 271 Q N 0.245 120.061 119.800 0.027 0.000 2.163 271 Q HA -0.000 4.342 4.340 0.004 0.000 0.198 271 Q C 2.219 178.251 176.000 0.054 0.000 0.954 271 Q CA 1.328 57.152 55.803 0.035 0.000 0.851 271 Q CB -0.250 28.504 28.738 0.028 0.000 0.928 271 Q HN 0.610 nan 8.270 nan 0.000 0.459 272 A N 1.011 123.863 122.820 0.053 0.000 1.835 272 A HA -0.090 4.233 4.320 0.004 0.000 0.215 272 A C 2.335 179.974 177.584 0.091 0.000 1.199 272 A CA 1.723 53.797 52.037 0.060 0.000 0.615 272 A CB -1.347 17.682 19.000 0.049 0.000 0.838 272 A HN 0.537 nan 8.150 nan 0.000 0.444 273 A N -0.379 122.499 122.820 0.097 0.000 1.978 273 A HA 0.139 4.461 4.320 0.004 0.000 0.220 273 A C 2.417 180.137 177.584 0.228 0.000 1.170 273 A CA 2.214 54.341 52.037 0.151 0.000 0.636 273 A CB -0.964 18.114 19.000 0.129 0.000 0.810 273 A HN 1.022 nan 8.150 nan 0.000 0.448 274 A N -2.614 120.291 122.820 0.142 0.000 1.825 274 A HA 0.209 4.531 4.320 0.004 0.000 0.214 274 A C 1.042 178.748 177.584 0.204 0.000 1.206 274 A CA 1.663 53.760 52.037 0.100 0.000 0.609 274 A CB -0.213 18.791 19.000 0.008 0.000 0.851 274 A HN 0.624 nan 8.150 nan 0.000 0.445 275 Q N 0.000 119.891 119.800 0.152 0.000 2.315 275 Q HA 0.000 4.342 4.340 0.004 0.000 0.214 275 Q CA 0.000 55.908 55.803 0.175 0.000 1.022 275 Q CB 0.000 28.955 28.738 0.362 0.000 1.108 275 Q HN 0.000 nan 8.270 nan 0.000 0.481