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 1lug_1_A DATA FIRST_RESID 2 DATA SEQUENCE SHHWGYGKHN GPEHWHKDFP IAKGERQSPV DIDTHTAKYD PSLKPLSVSY DATA SEQUENCE DQATSLRILN NGHAFNVEFD DSQDKAVLKG GPLDGTYRLI QFHFHWGSLD DATA SEQUENCE GQGSEHTVDK KKYAAELHLV HWNTKYGDFG KAVQQPDGLA VLGIFLKVGS DATA SEQUENCE AKPGLQKVVD VLDSIKTKGK SADFTNFDPR GLLPESLDYW TYPGSLTTPP DATA SEQUENCE LLECVTWIVL KEPISVSSEQ VLKFRKLNFN GEGEPEELMV DNWRPAQPLK DATA SEQUENCE NRQIKASFK 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.851 174.600 0.418 0.000 1.055 2 S CA 0.000 58.444 58.200 0.408 0.000 1.107 2 S CB 0.000 63.481 63.200 0.468 0.000 0.593 3 H N -1.343 117.830 119.070 0.172 0.000 3.940 3 H HA 0.142 4.680 4.556 -0.030 0.000 0.276 3 H C -0.316 175.125 175.328 0.188 0.000 1.001 3 H CA -0.711 55.427 56.048 0.150 0.000 1.090 3 H CB -0.568 29.221 29.762 0.045 0.000 3.607 3 H HN 0.552 nan 8.280 nan 0.000 0.746 4 H N 1.481 120.463 119.070 -0.146 0.000 2.483 4 H HA 0.121 4.648 4.556 -0.048 0.000 0.338 4 H C 0.183 175.434 175.328 -0.129 0.000 1.152 4 H CA -0.927 55.069 56.048 -0.088 0.000 1.264 4 H CB 1.567 31.252 29.762 -0.129 0.000 1.510 4 H HN 0.385 nan 8.280 nan 0.000 0.530 5 W N 2.052 123.378 121.300 0.044 0.000 2.137 5 W HA 0.441 5.103 4.660 0.003 0.000 0.344 5 W C -0.549 175.958 176.519 -0.019 0.000 1.286 5 W CA -0.149 57.184 57.345 -0.021 0.000 1.240 5 W CB 0.129 29.419 29.460 -0.284 0.000 1.141 5 W HN 0.733 nan 8.180 nan 0.000 0.579 6 G N 1.218 110.154 108.800 0.228 0.000 2.604 6 G HA2 0.348 4.286 3.960 -0.037 0.000 0.242 6 G HA3 0.348 4.286 3.960 -0.037 0.000 0.242 6 G C -1.698 173.156 174.900 -0.077 0.000 1.208 6 G CA -0.652 44.367 45.100 -0.135 0.000 0.912 6 G HN 0.470 nan 8.290 nan 0.000 0.502 7 Y N 0.849 121.138 120.300 -0.018 0.000 2.675 7 Y HA 0.454 4.974 4.550 -0.050 0.000 0.248 7 Y C 1.570 177.408 175.900 -0.104 0.000 1.161 7 Y CA -0.208 57.879 58.100 -0.021 0.000 1.203 7 Y CB 1.011 39.451 38.460 -0.033 0.000 1.262 7 Y HN 0.649 nan 8.280 nan 0.000 0.544 8 G N 0.207 108.999 108.800 -0.013 0.000 2.588 8 G HA2 0.096 4.034 3.960 -0.037 0.000 0.281 8 G HA3 0.096 4.034 3.960 -0.037 0.000 0.281 8 G C 0.857 175.738 174.900 -0.031 0.000 1.236 8 G CA -0.353 44.737 45.100 -0.016 0.000 0.969 8 G HN 0.194 nan 8.290 nan 0.000 0.504 9 K N -1.263 119.092 120.400 -0.074 0.000 2.097 9 K HA -0.114 4.184 4.320 -0.037 0.000 0.206 9 K C 1.947 178.405 176.600 -0.237 0.000 1.049 9 K CA 1.661 57.831 56.287 -0.196 0.000 0.933 9 K CB -0.151 32.116 32.500 -0.387 0.000 0.717 9 K HN 0.656 nan 8.250 nan 0.000 0.442 10 H N -1.324 117.743 119.070 -0.005 0.000 2.592 10 H HA 0.109 4.642 4.556 -0.039 0.000 0.265 10 H C 0.312 175.367 175.328 -0.455 0.000 0.955 10 H CA 0.770 56.722 56.048 -0.159 0.000 1.175 10 H CB 0.372 30.136 29.762 0.003 0.000 1.433 10 H HN 0.379 nan 8.280 nan 0.000 0.537 11 N N -0.549 118.066 118.700 -0.142 0.000 2.167 11 N HA 0.109 4.827 4.740 -0.037 0.000 0.234 11 N C 0.621 176.248 175.510 0.196 0.000 1.312 11 N CA 0.223 53.234 53.050 -0.064 0.000 0.861 11 N CB 0.099 38.471 38.487 -0.191 0.000 1.217 11 N HN 0.160 nan 8.380 nan 0.000 0.504 12 G N 1.060 109.929 108.800 0.115 0.000 2.510 12 G HA2 0.363 4.301 3.960 -0.037 0.000 0.280 12 G HA3 0.363 4.301 3.960 -0.037 0.000 0.280 12 G C -1.581 172.920 174.900 -0.665 0.000 1.386 12 G CA -1.288 43.758 45.100 -0.089 0.000 1.047 12 G HN -0.108 nan 8.290 nan 0.000 0.527 13 P HA -0.099 nan 4.420 nan 0.000 0.217 13 P C 1.479 178.318 177.300 -0.768 0.000 1.148 13 P CA 1.055 63.149 63.100 -1.678 0.000 0.828 13 P CB 0.240 31.286 31.700 -1.091 0.000 0.783 14 E N -1.922 118.033 120.200 -0.409 0.000 2.418 14 E HA -0.132 4.196 4.350 -0.037 0.000 0.197 14 E C 1.588 178.103 176.600 -0.142 0.000 1.026 14 E CA 0.911 57.168 56.400 -0.239 0.000 0.862 14 E CB -0.713 28.831 29.700 -0.260 0.000 0.799 14 E HN 0.547 nan 8.360 nan 0.000 0.518 15 H N -2.052 117.010 119.070 -0.013 0.000 2.654 15 H HA 0.023 4.558 4.556 -0.035 0.000 0.264 15 H C 1.186 176.651 175.328 0.229 0.000 0.954 15 H CA 0.006 56.131 56.048 0.128 0.000 1.199 15 H CB 0.187 30.050 29.762 0.169 0.000 1.446 15 H HN 0.199 nan 8.280 nan 0.000 0.516 16 W N 1.915 123.341 121.300 0.209 0.000 2.350 16 W HA -0.145 4.493 4.660 -0.036 0.000 0.289 16 W C 2.413 179.038 176.519 0.176 0.000 1.215 16 W CA 1.381 58.836 57.345 0.184 0.000 1.236 16 W CB -1.201 28.288 29.460 0.049 0.000 1.130 16 W HN 0.574 nan 8.180 nan 0.000 0.541 17 H N -0.780 118.476 119.070 0.310 0.000 2.489 17 H HA -0.045 4.489 4.556 -0.037 0.000 0.295 17 H C 1.809 177.213 175.328 0.128 0.000 1.082 17 H CA 1.875 58.037 56.048 0.191 0.000 1.295 17 H CB -0.590 29.233 29.762 0.102 0.000 1.380 17 H HN 0.034 nan 8.280 nan 0.000 0.548 18 K N 0.089 120.177 120.400 -0.521 0.000 2.097 18 K HA -0.096 4.202 4.320 -0.037 0.000 0.205 18 K C 1.190 177.674 176.600 -0.194 0.000 1.050 18 K CA 1.403 57.478 56.287 -0.354 0.000 0.938 18 K CB 0.178 32.502 32.500 -0.294 0.000 0.718 18 K HN 0.433 nan 8.250 nan 0.000 0.442 19 D N -0.669 119.608 120.400 -0.206 0.000 2.327 19 D HA 0.022 4.639 4.640 -0.037 0.000 0.205 19 D C -0.267 175.516 176.300 -0.862 0.000 0.989 19 D CA 0.724 54.401 54.000 -0.538 0.000 0.873 19 D CB 0.438 40.814 40.800 -0.706 0.000 0.955 19 D HN 0.042 nan 8.370 nan 0.000 0.515 20 F N 0.915 120.850 119.950 -0.025 0.000 2.550 20 F HA 0.274 4.778 4.527 -0.038 0.000 0.348 20 F C -1.699 174.119 175.800 0.030 0.000 1.219 20 F CA -1.948 56.032 58.000 -0.033 0.000 1.203 20 F CB 1.741 40.677 39.000 -0.106 0.000 1.436 20 F HN -0.223 nan 8.300 nan 0.000 0.541 21 P HA -0.184 nan 4.420 nan 0.000 0.221 21 P C 1.919 179.299 177.300 0.135 0.000 1.145 21 P CA 1.033 64.211 63.100 0.130 0.000 0.795 21 P CB 0.585 32.327 31.700 0.071 0.000 0.775 22 I N 0.413 121.058 120.570 0.125 0.000 2.800 22 I HA -0.169 3.978 4.170 -0.037 0.000 0.266 22 I C 2.138 178.324 176.117 0.115 0.000 1.249 22 I CA 0.464 61.825 61.300 0.102 0.000 1.458 22 I CB -0.960 37.090 38.000 0.083 0.000 1.093 22 I HN -0.134 nan 8.210 nan 0.000 0.466 23 A N -0.229 122.689 122.820 0.163 0.000 2.032 23 A HA -0.232 4.066 4.320 -0.037 0.000 0.221 23 A C 2.099 179.752 177.584 0.114 0.000 1.165 23 A CA 1.612 53.754 52.037 0.175 0.000 0.645 23 A CB -0.494 18.672 19.000 0.278 0.000 0.807 23 A HN 0.494 nan 8.150 nan 0.000 0.453 24 K N -0.162 120.292 120.400 0.091 0.000 2.493 24 K HA 0.235 4.533 4.320 -0.037 0.000 0.207 24 K C 0.896 177.520 176.600 0.039 0.000 1.033 24 K CA 0.071 56.381 56.287 0.039 0.000 1.161 24 K CB 0.460 32.963 32.500 0.006 0.000 0.873 24 K HN 0.411 nan 8.250 nan 0.000 0.491 25 G N 0.748 109.581 108.800 0.056 0.000 2.588 25 G HA2 -0.020 3.918 3.960 -0.037 0.000 0.278 25 G HA3 -0.020 3.918 3.960 -0.037 0.000 0.278 25 G C 0.516 175.445 174.900 0.049 0.000 1.307 25 G CA -0.352 44.779 45.100 0.052 0.000 1.016 25 G HN 0.083 nan 8.290 nan 0.000 0.503 26 E N -0.650 119.580 120.200 0.051 0.000 2.442 26 E HA -0.008 4.320 4.350 -0.037 0.000 0.195 26 E C 1.234 177.878 176.600 0.073 0.000 1.030 26 E CA 0.346 56.777 56.400 0.052 0.000 0.869 26 E CB 0.272 29.999 29.700 0.045 0.000 0.857 26 E HN 0.642 nan 8.360 nan 0.000 0.505 27 R N 0.278 120.833 120.500 0.091 0.000 2.638 27 R HA 0.258 4.576 4.340 -0.037 0.000 0.269 27 R C -0.163 176.234 176.300 0.161 0.000 1.393 27 R CA -0.403 55.778 56.100 0.135 0.000 1.531 27 R CB 0.284 30.668 30.300 0.139 0.000 1.327 27 R HN -0.247 nan 8.270 nan 0.000 0.709 28 Q N 0.821 120.701 119.800 0.133 0.000 2.260 28 Q HA 0.428 4.745 4.340 -0.037 0.000 0.242 28 Q C -0.421 175.668 176.000 0.149 0.000 0.932 28 Q CA -0.210 55.672 55.803 0.131 0.000 0.891 28 Q CB 2.100 30.891 28.738 0.088 0.000 1.222 28 Q HN 0.381 nan 8.270 nan 0.000 0.453 29 S N 1.802 117.582 115.700 0.132 0.000 2.599 29 S HA 0.645 5.093 4.470 -0.037 0.000 0.294 29 S C -2.353 172.207 174.600 -0.067 0.000 1.094 29 S CA -1.135 57.079 58.200 0.024 0.000 0.931 29 S CB 2.039 65.252 63.200 0.022 0.000 1.093 29 S HN 0.448 nan 8.310 nan 0.000 0.488 30 P HA 0.434 nan 4.420 nan 0.000 0.279 30 P C -0.893 176.212 177.300 -0.325 0.000 1.282 30 P CA -0.386 62.337 63.100 -0.629 0.000 0.788 30 P CB 0.472 31.626 31.700 -0.911 0.000 1.139 31 V N -4.296 115.414 119.914 -0.340 0.000 3.102 31 V HA 0.547 4.645 4.120 -0.037 0.000 0.312 31 V C -0.685 175.321 176.094 -0.145 0.000 1.135 31 V CA -1.119 61.041 62.300 -0.232 0.000 1.022 31 V CB 1.448 33.038 31.823 -0.387 0.000 1.056 31 V HN 0.408 nan 8.190 nan 0.000 0.436 32 D N 1.070 121.390 120.400 -0.132 0.000 2.351 32 D HA 0.401 5.019 4.640 -0.037 0.000 0.251 32 D C -0.329 175.866 176.300 -0.174 0.000 1.137 32 D CA -0.010 53.922 54.000 -0.113 0.000 0.879 32 D CB 0.797 41.539 40.800 -0.096 0.000 1.181 32 D HN 0.636 nan 8.370 nan 0.000 0.448 33 I N 3.269 123.714 120.570 -0.208 0.000 2.287 33 I HA 0.140 4.287 4.170 -0.037 0.000 0.290 33 I C -0.126 175.785 176.117 -0.344 0.000 1.069 33 I CA -0.553 60.526 61.300 -0.368 0.000 1.237 33 I CB 0.998 38.625 38.000 -0.622 0.000 1.418 33 I HN 0.386 nan 8.210 nan 0.000 0.481 34 D N 4.256 124.513 120.400 -0.238 0.000 2.352 34 D HA 0.051 4.668 4.640 -0.037 0.000 0.245 34 D C 1.547 177.753 176.300 -0.156 0.000 1.224 34 D CA -0.120 53.796 54.000 -0.140 0.000 0.879 34 D CB 1.040 41.802 40.800 -0.062 0.000 1.057 34 D HN 0.644 nan 8.370 nan 0.000 0.491 35 T N 0.628 115.070 114.554 -0.187 0.000 2.915 35 T HA -0.179 4.149 4.350 -0.037 0.000 0.269 35 T C 1.429 176.046 174.700 -0.139 0.000 1.071 35 T CA 1.131 63.143 62.100 -0.147 0.000 1.132 35 T CB -0.352 68.454 68.868 -0.104 0.000 0.878 35 T HN 0.501 nan 8.240 nan 0.000 0.479 36 H N 0.618 119.715 119.070 0.046 0.000 2.428 36 H HA 0.121 4.655 4.556 -0.037 0.000 0.296 36 H C 2.367 177.714 175.328 0.032 0.000 1.062 36 H CA 1.608 57.683 56.048 0.046 0.000 1.350 36 H CB -0.031 29.747 29.762 0.026 0.000 1.403 36 H HN 0.355 nan 8.280 nan 0.000 0.533 37 T N 0.038 114.653 114.554 0.102 0.000 3.035 37 T HA 0.192 4.520 4.350 -0.037 0.000 0.259 37 T C 1.115 175.840 174.700 0.041 0.000 1.078 37 T CA 0.433 62.568 62.100 0.057 0.000 1.132 37 T CB -0.128 68.755 68.868 0.026 0.000 0.900 37 T HN 0.367 nan 8.240 nan 0.000 0.480 38 A N 1.951 124.792 122.820 0.034 0.000 2.498 38 A HA 0.364 4.662 4.320 -0.037 0.000 0.239 38 A C 0.285 177.909 177.584 0.067 0.000 1.068 38 A CA 0.094 52.171 52.037 0.066 0.000 0.766 38 A CB 0.095 19.175 19.000 0.134 0.000 1.003 38 A HN 0.319 nan 8.150 nan 0.000 0.497 39 K N 1.783 122.212 120.400 0.049 0.000 2.270 39 K HA 0.348 4.646 4.320 -0.037 0.000 0.255 39 K C -1.012 175.584 176.600 -0.006 0.000 0.936 39 K CA -0.679 55.624 56.287 0.027 0.000 0.809 39 K CB 0.920 33.431 32.500 0.019 0.000 1.131 39 K HN 0.680 nan 8.250 nan 0.000 0.427 40 Y N 2.911 123.127 120.300 -0.141 0.000 2.717 40 Y HA -0.045 4.483 4.550 -0.037 0.000 0.330 40 Y C -0.401 175.432 175.900 -0.110 0.000 1.217 40 Y CA 0.442 58.428 58.100 -0.189 0.000 1.506 40 Y CB 0.504 38.857 38.460 -0.178 0.000 1.268 40 Y HN 0.533 nan 8.280 nan 0.000 0.561 41 D N 8.719 128.638 120.400 -0.801 0.000 2.461 41 D HA 0.279 4.897 4.640 -0.037 0.000 0.240 41 D C -2.110 173.664 176.300 -0.877 0.000 1.094 41 D CA -2.438 51.185 54.000 -0.629 0.000 0.868 41 D CB 1.476 42.109 40.800 -0.277 0.000 1.062 41 D HN 0.369 nan 8.370 nan 0.000 0.530 42 P HA -0.083 nan 4.420 nan 0.000 0.234 42 P C 0.985 178.163 177.300 -0.203 0.000 1.167 42 P CA 0.494 63.321 63.100 -0.455 0.000 0.763 42 P CB 0.140 31.733 31.700 -0.178 0.000 0.835 43 S N -1.206 114.386 115.700 -0.180 0.000 2.527 43 S HA 0.031 4.479 4.470 -0.037 0.000 0.222 43 S C 0.939 175.502 174.600 -0.061 0.000 0.985 43 S CA -0.177 57.970 58.200 -0.088 0.000 0.921 43 S CB -1.098 62.062 63.200 -0.067 0.000 0.772 43 S HN 0.048 nan 8.310 nan 0.000 0.529 44 L N 2.156 123.331 121.223 -0.080 0.000 2.453 44 L HA 0.266 4.583 4.340 -0.037 0.000 0.272 44 L C 0.808 177.685 176.870 0.013 0.000 1.182 44 L CA -0.049 54.787 54.840 -0.006 0.000 0.858 44 L CB 0.460 42.528 42.059 0.016 0.000 1.120 44 L HN 0.180 nan 8.230 nan 0.000 0.474 45 K N 3.384 123.802 120.400 0.030 0.000 2.127 45 K HA 0.390 4.687 4.320 -0.037 0.000 0.240 45 K C -2.286 174.343 176.600 0.049 0.000 1.024 45 K CA -1.735 54.567 56.287 0.026 0.000 0.918 45 K CB 1.007 33.511 32.500 0.007 0.000 1.108 45 K HN 0.222 nan 8.250 nan 0.000 0.485 46 P HA -0.036 nan 4.420 nan 0.000 0.266 46 P C -0.850 176.463 177.300 0.023 0.000 1.195 46 P CA -0.147 62.977 63.100 0.041 0.000 0.768 46 P CB 0.381 32.089 31.700 0.014 0.000 0.838 47 L N 3.032 124.281 121.223 0.044 0.000 2.349 47 L HA 0.405 4.723 4.340 -0.037 0.000 0.275 47 L C 0.126 176.942 176.870 -0.090 0.000 1.115 47 L CA 0.515 55.324 54.840 -0.052 0.000 0.820 47 L CB 0.705 42.722 42.059 -0.071 0.000 1.135 47 L HN 0.238 nan 8.230 nan 0.000 0.445 48 S N 4.277 119.893 115.700 -0.141 0.000 2.707 48 S HA 0.606 5.054 4.470 -0.037 0.000 0.312 48 S C -1.122 173.344 174.600 -0.224 0.000 1.116 48 S CA -0.662 57.449 58.200 -0.149 0.000 1.078 48 S CB 0.802 63.936 63.200 -0.110 0.000 0.997 48 S HN 0.385 nan 8.310 nan 0.000 0.477 49 V N 5.174 124.921 119.914 -0.278 0.000 2.311 49 V HA 0.454 4.552 4.120 -0.037 0.000 0.275 49 V C -0.173 175.668 176.094 -0.422 0.000 1.022 49 V CA -0.534 61.486 62.300 -0.467 0.000 0.830 49 V CB 1.090 32.570 31.823 -0.571 0.000 1.012 49 V HN 0.874 nan 8.190 nan 0.000 0.452 50 S N 4.932 120.453 115.700 -0.298 0.000 2.516 50 S HA 0.453 4.901 4.470 -0.037 0.000 0.268 50 S C -0.193 174.460 174.600 0.089 0.000 1.251 50 S CA -0.398 57.739 58.200 -0.104 0.000 1.153 50 S CB 0.241 63.413 63.200 -0.046 0.000 1.009 50 S HN 0.641 nan 8.310 nan 0.000 0.479 51 Y N 1.587 121.869 120.300 -0.031 0.000 2.507 51 Y HA 0.102 4.632 4.550 -0.034 0.000 0.254 51 Y C 1.660 177.556 175.900 -0.008 0.000 1.171 51 Y CA -1.354 56.731 58.100 -0.026 0.000 1.238 51 Y CB -0.397 38.043 38.460 -0.033 0.000 1.148 51 Y HN 0.517 nan 8.280 nan 0.000 0.525 52 D N -0.448 120.029 120.400 0.129 0.000 2.190 52 D HA -0.188 4.430 4.640 -0.037 0.000 0.200 52 D C 0.939 177.280 176.300 0.069 0.000 0.992 52 D CA 1.194 55.239 54.000 0.075 0.000 0.854 52 D CB -0.101 40.723 40.800 0.040 0.000 0.936 52 D HN 0.215 nan 8.370 nan 0.000 0.462 53 Q N 0.109 119.956 119.800 0.077 0.000 2.189 53 Q HA 0.433 4.751 4.340 -0.037 0.000 0.221 53 Q C -0.095 175.959 176.000 0.091 0.000 0.848 53 Q CA -0.324 55.520 55.803 0.069 0.000 1.007 53 Q CB 0.719 29.490 28.738 0.055 0.000 1.116 53 Q HN 0.342 nan 8.270 nan 0.000 0.481 54 A N 0.928 123.812 122.820 0.107 0.000 2.511 54 A HA 0.305 4.603 4.320 -0.037 0.000 0.242 54 A C 0.057 177.788 177.584 0.245 0.000 1.069 54 A CA 0.480 52.611 52.037 0.156 0.000 0.763 54 A CB 0.262 19.300 19.000 0.063 0.000 1.001 54 A HN 0.105 nan 8.150 nan 0.000 0.498 55 T N 2.574 117.321 114.554 0.321 0.000 2.991 55 T HA 0.429 4.757 4.350 -0.037 0.000 0.347 55 T C 0.242 175.020 174.700 0.130 0.000 1.122 55 T CA -0.088 62.127 62.100 0.193 0.000 1.062 55 T CB 0.437 69.376 68.868 0.119 0.000 1.043 55 T HN 0.933 nan 8.240 nan 0.000 0.491 56 S N 3.020 118.676 115.700 -0.074 0.000 2.603 56 S HA 0.527 4.975 4.470 -0.037 0.000 0.268 56 S C 0.832 175.292 174.600 -0.235 0.000 1.317 56 S CA -0.776 57.094 58.200 -0.550 0.000 1.012 56 S CB 0.921 63.822 63.200 -0.499 0.000 0.926 56 S HN 0.580 nan 8.310 nan 0.000 0.539 57 L N 0.068 121.150 121.223 -0.236 0.000 2.663 57 L HA 0.494 4.812 4.340 -0.037 0.000 0.218 57 L C 1.102 177.947 176.870 -0.042 0.000 1.043 57 L CA -0.005 54.778 54.840 -0.095 0.000 0.876 57 L CB 0.267 42.285 42.059 -0.068 0.000 1.263 57 L HN 0.745 nan 8.230 nan 0.000 0.486 58 R N -0.143 120.323 120.500 -0.056 0.000 2.690 58 R HA 0.519 4.836 4.340 -0.037 0.000 0.269 58 R C -2.120 174.126 176.300 -0.090 0.000 1.037 58 R CA -0.559 55.528 56.100 -0.021 0.000 0.877 58 R CB 2.640 32.914 30.300 -0.043 0.000 1.255 58 R HN -0.019 nan 8.270 nan 0.000 0.467 59 I N 3.547 124.035 120.570 -0.136 0.000 2.498 59 I HA 0.488 4.635 4.170 -0.037 0.000 0.290 59 I C -1.794 174.230 176.117 -0.154 0.000 1.032 59 I CA -1.100 60.042 61.300 -0.263 0.000 1.073 59 I CB 1.788 39.427 38.000 -0.602 0.000 1.251 59 I HN 0.573 nan 8.210 nan 0.000 0.426 60 L N 8.001 129.173 121.223 -0.086 0.000 2.410 60 L HA 0.521 4.839 4.340 -0.037 0.000 0.270 60 L C -1.170 175.716 176.870 0.028 0.000 0.983 60 L CA -0.298 54.519 54.840 -0.039 0.000 0.822 60 L CB 1.710 43.752 42.059 -0.029 0.000 1.285 60 L HN 0.588 nan 8.230 nan 0.000 0.409 61 N N 2.825 121.537 118.700 0.020 0.000 2.406 61 N HA 0.135 4.853 4.740 -0.037 0.000 0.251 61 N C -0.085 175.446 175.510 0.034 0.000 1.069 61 N CA -0.134 52.952 53.050 0.060 0.000 0.947 61 N CB 0.678 39.182 38.487 0.029 0.000 1.111 61 N HN 0.775 nan 8.380 nan 0.000 0.497 62 N N 3.002 121.732 118.700 0.051 0.000 2.270 62 N HA 0.150 4.868 4.740 -0.037 0.000 0.198 62 N C 1.054 176.529 175.510 -0.059 0.000 1.117 62 N CA 0.312 53.381 53.050 0.032 0.000 0.845 62 N CB 0.085 38.623 38.487 0.085 0.000 0.980 62 N HN 0.626 nan 8.380 nan 0.000 0.486 63 G N -0.520 108.225 108.800 -0.092 0.000 2.199 63 G HA2 -0.341 3.597 3.960 -0.037 0.000 0.254 63 G HA3 -0.341 3.597 3.960 -0.037 0.000 0.254 63 G C 0.604 175.285 174.900 -0.364 0.000 0.982 63 G CA 0.689 45.634 45.100 -0.258 0.000 0.632 63 G HN 0.609 nan 8.290 nan 0.000 0.529 64 H N -0.591 118.566 119.070 0.146 0.000 3.067 64 H HA 0.677 5.241 4.556 0.013 0.000 0.241 64 H C 1.231 176.675 175.328 0.194 0.000 0.961 64 H CA 1.047 57.246 56.048 0.253 0.000 1.123 64 H CB 0.852 30.701 29.762 0.145 0.000 1.448 64 H HN 0.931 nan 8.280 nan 0.000 0.457 65 A N 0.357 123.297 122.820 0.201 0.000 2.791 65 A HA 0.542 4.840 4.320 -0.037 0.000 0.309 65 A C -1.749 175.939 177.584 0.172 0.000 1.200 65 A CA -0.714 51.376 52.037 0.088 0.000 0.635 65 A CB 0.388 19.345 19.000 -0.072 0.000 1.393 65 A HN 0.168 nan 8.150 nan 0.000 0.557 66 F N -0.032 120.016 119.950 0.164 0.000 2.508 66 F HA 0.818 5.310 4.527 -0.059 0.000 0.325 66 F C -0.715 175.104 175.800 0.032 0.000 1.090 66 F CA -1.321 56.696 58.000 0.029 0.000 0.945 66 F CB 1.241 40.195 39.000 -0.077 0.000 1.156 66 F HN 0.258 nan 8.300 nan 0.000 0.463 67 N N 2.057 120.807 118.700 0.084 0.000 2.400 67 N HA 0.431 5.149 4.740 -0.037 0.000 0.288 67 N C -1.223 174.207 175.510 -0.135 0.000 1.024 67 N CA -0.646 52.389 53.050 -0.024 0.000 0.894 67 N CB 2.355 40.825 38.487 -0.029 0.000 1.173 67 N HN 0.542 nan 8.380 nan 0.000 0.487 68 V N 2.390 122.069 119.914 -0.393 0.000 2.385 68 V HA 0.187 4.284 4.120 -0.037 0.000 0.269 68 V C 0.409 176.273 176.094 -0.384 0.000 1.043 68 V CA -0.450 61.503 62.300 -0.578 0.000 0.906 68 V CB 0.325 31.470 31.823 -1.130 0.000 0.995 68 V HN 0.528 nan 8.190 nan 0.000 0.467 69 E N 4.076 124.100 120.200 -0.293 0.000 2.242 69 E HA 0.608 4.936 4.350 -0.037 0.000 0.275 69 E C -1.292 175.103 176.600 -0.340 0.000 1.002 69 E CA -0.383 55.925 56.400 -0.153 0.000 0.841 69 E CB 1.702 31.342 29.700 -0.100 0.000 1.109 69 E HN 0.493 nan 8.360 nan 0.000 0.394 70 F N 0.602 120.551 119.950 -0.001 0.000 2.561 70 F HA 0.166 4.671 4.527 -0.036 0.000 0.321 70 F C 0.216 176.045 175.800 0.049 0.000 1.065 70 F CA -1.113 56.907 58.000 0.032 0.000 0.934 70 F CB 1.308 40.323 39.000 0.025 0.000 1.215 70 F HN 0.299 nan 8.300 nan 0.000 0.471 71 D N 1.778 122.295 120.400 0.196 0.000 2.342 71 D HA 0.057 4.675 4.640 -0.037 0.000 0.260 71 D C -0.032 176.391 176.300 0.204 0.000 1.278 71 D CA -0.083 54.011 54.000 0.157 0.000 0.910 71 D CB 0.365 41.232 40.800 0.111 0.000 1.079 71 D HN 0.524 nan 8.370 nan 0.000 0.496 72 D N 1.136 121.673 120.400 0.229 0.000 2.525 72 D HA -0.044 4.574 4.640 -0.037 0.000 0.229 72 D C 0.834 177.308 176.300 0.290 0.000 1.202 72 D CA -0.231 53.937 54.000 0.280 0.000 0.828 72 D CB -0.310 40.765 40.800 0.459 0.000 1.008 72 D HN 0.193 nan 8.370 nan 0.000 0.493 73 S N -1.566 114.251 115.700 0.196 0.000 2.562 73 S HA 0.056 4.503 4.470 -0.037 0.000 0.221 73 S C 0.767 175.447 174.600 0.133 0.000 0.975 73 S CA -0.029 58.271 58.200 0.165 0.000 0.918 73 S CB 0.134 63.402 63.200 0.114 0.000 0.772 73 S HN 0.259 nan 8.310 nan 0.000 0.531 74 Q N -0.018 119.849 119.800 0.112 0.000 2.544 74 Q HA 0.413 4.730 4.340 -0.037 0.000 0.291 74 Q C -1.990 174.038 176.000 0.047 0.000 1.068 74 Q CA -0.716 55.130 55.803 0.073 0.000 0.785 74 Q CB 1.635 30.408 28.738 0.059 0.000 1.481 74 Q HN 0.031 nan 8.270 nan 0.000 0.430 75 D N 1.662 122.074 120.400 0.021 0.000 2.435 75 D HA 0.176 4.794 4.640 -0.037 0.000 0.230 75 D C -0.333 175.971 176.300 0.006 0.000 1.215 75 D CA 0.428 54.422 54.000 -0.011 0.000 0.947 75 D CB 0.576 41.356 40.800 -0.034 0.000 1.048 75 D HN 0.366 nan 8.370 nan 0.000 0.512 76 K N 0.713 121.121 120.400 0.013 0.000 3.959 76 K HA 0.416 4.714 4.320 -0.037 0.000 0.251 76 K C 0.242 176.871 176.600 0.047 0.000 1.293 76 K CA -0.487 55.822 56.287 0.037 0.000 1.563 76 K CB 0.127 32.664 32.500 0.062 0.000 2.393 76 K HN 0.143 nan 8.250 nan 0.000 0.488 77 A N 2.853 125.706 122.820 0.054 0.000 2.457 77 A HA 0.365 4.663 4.320 -0.037 0.000 0.298 77 A C -0.112 177.562 177.584 0.151 0.000 1.288 77 A CA -0.246 51.857 52.037 0.110 0.000 0.956 77 A CB -0.879 18.060 19.000 -0.102 0.000 1.135 77 A HN 0.248 nan 8.150 nan 0.000 0.535 78 V N 0.975 120.994 119.914 0.174 0.000 2.962 78 V HA 0.837 4.935 4.120 -0.037 0.000 0.313 78 V C -0.778 175.326 176.094 0.018 0.000 1.099 78 V CA -1.167 61.188 62.300 0.091 0.000 0.971 78 V CB 1.702 33.520 31.823 -0.007 0.000 1.028 78 V HN 0.684 nan 8.190 nan 0.000 0.430 79 L N 3.630 124.799 121.223 -0.091 0.000 2.322 79 L HA 0.860 5.178 4.340 -0.037 0.000 0.281 79 L C -0.256 176.499 176.870 -0.191 0.000 1.014 79 L CA 0.061 54.727 54.840 -0.290 0.000 0.815 79 L CB 1.273 42.906 42.059 -0.710 0.000 1.247 79 L HN 1.111 nan 8.230 nan 0.000 0.421 80 K N 3.393 123.682 120.400 -0.186 0.000 2.499 80 K HA 0.930 5.228 4.320 -0.037 0.000 0.277 80 K C -0.167 176.349 176.600 -0.141 0.000 1.025 80 K CA -0.405 55.811 56.287 -0.118 0.000 0.900 80 K CB 1.255 33.715 32.500 -0.066 0.000 1.494 80 K HN 0.979 nan 8.250 nan 0.000 0.442 81 G N -0.272 108.471 108.800 -0.096 0.000 2.642 81 G HA2 0.164 4.102 3.960 -0.037 0.000 0.231 81 G HA3 0.164 4.102 3.960 -0.037 0.000 0.231 81 G C 0.606 175.446 174.900 -0.101 0.000 1.338 81 G CA 0.363 45.416 45.100 -0.077 0.000 0.883 81 G HN 1.852 nan 8.290 nan 0.000 0.570 82 G N -0.681 108.098 108.800 -0.035 0.000 2.622 82 G HA2 -0.094 3.844 3.960 -0.037 0.000 0.307 82 G HA3 -0.094 3.844 3.960 -0.037 0.000 0.307 82 G C -0.289 174.617 174.900 0.010 0.000 1.226 82 G CA 1.795 46.911 45.100 0.026 0.000 0.997 82 G HN 1.566 nan 8.290 nan 0.000 0.551 83 P HA 0.224 nan 4.420 nan 0.000 0.249 83 P C 0.771 178.036 177.300 -0.059 0.000 1.229 83 P CA 0.382 63.471 63.100 -0.019 0.000 0.788 83 P CB 0.024 31.716 31.700 -0.013 0.000 1.072 84 L N 0.669 121.824 121.223 -0.112 0.000 2.371 84 L HA 0.331 4.648 4.340 -0.037 0.000 0.272 84 L C 0.624 177.503 176.870 0.015 0.000 1.124 84 L CA -0.441 54.342 54.840 -0.095 0.000 0.816 84 L CB 0.315 42.231 42.059 -0.237 0.000 1.129 84 L HN -0.173 nan 8.230 nan 0.000 0.448 85 D N 1.974 122.430 120.400 0.093 0.000 2.329 85 D HA 0.523 5.141 4.640 -0.037 0.000 0.232 85 D C 0.356 176.713 176.300 0.096 0.000 1.088 85 D CA 0.763 54.805 54.000 0.069 0.000 0.835 85 D CB 1.330 42.165 40.800 0.057 0.000 1.078 85 D HN 0.720 nan 8.370 nan 0.000 0.495 86 G N 3.088 111.910 108.800 0.038 0.000 2.568 86 G HA2 -0.150 3.788 3.960 -0.037 0.000 0.222 86 G HA3 -0.150 3.788 3.960 -0.037 0.000 0.222 86 G C -0.506 174.416 174.900 0.036 0.000 1.321 86 G CA -0.173 44.921 45.100 -0.011 0.000 0.893 86 G HN 0.621 nan 8.290 nan 0.000 0.569 87 T N 0.641 115.154 114.554 -0.068 0.000 2.829 87 T HA 0.640 4.967 4.350 -0.037 0.000 0.280 87 T C -1.276 173.339 174.700 -0.142 0.000 0.999 87 T CA -0.055 62.015 62.100 -0.050 0.000 0.983 87 T CB 1.337 70.140 68.868 -0.109 0.000 0.968 87 T HN 0.520 nan 8.240 nan 0.000 0.446 88 Y N 1.554 121.737 120.300 -0.195 0.000 2.376 88 Y HA 0.545 5.072 4.550 -0.038 0.000 0.340 88 Y C 0.456 176.226 175.900 -0.216 0.000 0.965 88 Y CA -1.125 56.850 58.100 -0.208 0.000 1.078 88 Y CB 1.471 39.837 38.460 -0.158 0.000 1.193 88 Y HN 0.403 nan 8.280 nan 0.000 0.452 89 R N 3.076 123.385 120.500 -0.319 0.000 2.346 89 R HA 0.488 4.805 4.340 -0.037 0.000 0.311 89 R C -1.130 175.054 176.300 -0.193 0.000 0.983 89 R CA -1.057 54.825 56.100 -0.363 0.000 0.880 89 R CB 0.842 30.647 30.300 -0.825 0.000 1.100 89 R HN 0.721 nan 8.270 nan 0.000 0.453 90 L N 5.581 126.780 121.223 -0.041 0.000 2.462 90 L HA 0.093 4.411 4.340 -0.037 0.000 0.272 90 L C 0.424 177.241 176.870 -0.089 0.000 1.166 90 L CA 0.884 55.570 54.840 -0.256 0.000 0.880 90 L CB 0.685 42.447 42.059 -0.494 0.000 1.142 90 L HN 0.870 nan 8.230 nan 0.000 0.473 91 I N 2.380 122.964 120.570 0.022 0.000 3.718 91 I HA 0.177 4.325 4.170 -0.037 0.000 0.297 91 I C -0.315 175.925 176.117 0.206 0.000 1.220 91 I CA 0.017 61.443 61.300 0.210 0.000 1.381 91 I CB 0.292 38.490 38.000 0.329 0.000 1.238 91 I HN 0.892 nan 8.210 nan 0.000 0.448 92 Q N 0.395 120.278 119.800 0.138 0.000 2.633 92 Q HA 0.395 4.713 4.340 -0.037 0.000 0.289 92 Q C -1.253 174.859 176.000 0.187 0.000 0.940 92 Q CA -0.820 55.102 55.803 0.199 0.000 0.785 92 Q CB 1.380 30.172 28.738 0.090 0.000 1.467 92 Q HN 0.154 nan 8.270 nan 0.000 0.401 93 F N -1.244 118.806 119.950 0.167 0.000 2.603 93 F HA 0.931 5.440 4.527 -0.030 0.000 0.317 93 F C -0.698 175.086 175.800 -0.026 0.000 1.066 93 F CA -0.630 57.361 58.000 -0.014 0.000 0.941 93 F CB 1.926 40.868 39.000 -0.098 0.000 1.291 93 F HN 0.888 nan 8.300 nan 0.000 0.472 94 H N -0.861 118.250 119.070 0.068 0.000 2.918 94 H HA 0.613 5.150 4.556 -0.031 0.000 0.303 94 H C -2.305 172.826 175.328 -0.329 0.000 1.380 94 H CA -1.168 54.779 56.048 -0.169 0.000 1.134 94 H CB 1.596 31.269 29.762 -0.148 0.000 1.842 94 H HN 0.658 nan 8.280 nan 0.000 0.533 95 F N -0.190 119.678 119.950 -0.137 0.000 2.611 95 F HA 0.498 4.999 4.527 -0.044 0.000 0.324 95 F C 0.196 176.009 175.800 0.022 0.000 1.061 95 F CA -0.684 57.335 58.000 0.032 0.000 0.954 95 F CB 1.838 40.950 39.000 0.188 0.000 1.301 95 F HN 0.412 nan 8.300 nan 0.000 0.482 96 H N -0.085 119.302 119.070 0.528 0.000 2.600 96 H HA 0.417 4.955 4.556 -0.031 0.000 0.357 96 H C -1.454 174.207 175.328 0.555 0.000 1.106 96 H CA -0.909 55.351 56.048 0.353 0.000 1.193 96 H CB 2.270 32.194 29.762 0.271 0.000 1.594 96 H HN 0.823 nan 8.280 nan 0.000 0.526 97 W N 1.080 122.616 121.300 0.394 0.000 2.988 97 W HA 0.649 5.276 4.660 -0.054 0.000 0.355 97 W C -0.918 175.805 176.519 0.341 0.000 1.233 97 W CA -1.350 56.190 57.345 0.325 0.000 1.176 97 W CB 0.468 30.141 29.460 0.355 0.000 1.477 97 W HN 0.708 nan 8.180 nan 0.000 0.582 98 G N -0.156 108.930 108.800 0.478 0.000 2.521 98 G HA2 0.417 4.355 3.960 -0.037 0.000 0.323 98 G HA3 0.417 4.355 3.960 -0.037 0.000 0.323 98 G C 0.360 175.488 174.900 0.381 0.000 1.211 98 G CA -0.385 44.946 45.100 0.384 0.000 0.979 98 G HN 0.967 nan 8.290 nan 0.000 0.490 99 S N -1.294 114.585 115.700 0.298 0.000 2.489 99 S HA 0.227 4.675 4.470 -0.037 0.000 0.228 99 S C 0.665 175.370 174.600 0.176 0.000 0.995 99 S CA 0.237 58.574 58.200 0.228 0.000 0.934 99 S CB -0.360 62.955 63.200 0.191 0.000 0.771 99 S HN 0.334 nan 8.310 nan 0.000 0.522 100 L N 0.417 121.737 121.223 0.162 0.000 2.415 100 L HA 0.489 4.807 4.340 -0.037 0.000 0.256 100 L C -0.172 176.751 176.870 0.089 0.000 1.010 100 L CA -0.920 53.983 54.840 0.106 0.000 0.826 100 L CB 1.531 43.642 42.059 0.087 0.000 1.405 100 L HN -0.215 nan 8.230 nan 0.000 0.410 101 D N 1.205 121.637 120.400 0.054 0.000 2.263 101 D HA -0.082 4.535 4.640 -0.037 0.000 0.208 101 D C 1.766 178.073 176.300 0.011 0.000 0.971 101 D CA 1.333 55.355 54.000 0.036 0.000 0.867 101 D CB 0.084 40.894 40.800 0.017 0.000 0.929 101 D HN 0.829 nan 8.370 nan 0.000 0.492 102 G N -0.014 108.786 108.800 -0.001 0.000 2.848 102 G HA2 -0.056 3.882 3.960 -0.037 0.000 0.208 102 G HA3 -0.056 3.882 3.960 -0.037 0.000 0.208 102 G C 0.501 175.354 174.900 -0.078 0.000 1.152 102 G CA 0.105 45.181 45.100 -0.041 0.000 0.789 102 G HN 0.374 nan 8.290 nan 0.000 0.531 103 Q N -3.499 116.257 119.800 -0.073 0.000 2.534 103 Q HA 0.593 4.911 4.340 -0.037 0.000 0.290 103 Q C 0.091 175.950 176.000 -0.235 0.000 0.991 103 Q CA -0.507 55.156 55.803 -0.233 0.000 0.783 103 Q CB 1.476 30.124 28.738 -0.150 0.000 1.470 103 Q HN 0.385 nan 8.270 nan 0.000 0.406 104 G N 0.478 108.879 108.800 -0.665 0.000 3.110 104 G HA2 -0.167 3.771 3.960 -0.037 0.000 0.205 104 G HA3 -0.167 3.771 3.960 -0.037 0.000 0.205 104 G C 0.077 174.812 174.900 -0.276 0.000 1.019 104 G CA 0.090 44.946 45.100 -0.406 0.000 0.826 104 G HN 1.116 nan 8.290 nan 0.000 0.481 105 S N 0.434 116.019 115.700 -0.192 0.000 2.603 105 S HA 0.617 5.065 4.470 -0.037 0.000 0.268 105 S C 0.844 175.432 174.600 -0.020 0.000 1.317 105 S CA 0.566 58.820 58.200 0.090 0.000 1.012 105 S CB 2.067 65.480 63.200 0.355 0.000 0.926 105 S HN 0.362 nan 8.310 nan 0.000 0.539 106 E N 0.737 121.034 120.200 0.162 0.000 2.057 106 E HA 0.038 4.366 4.350 -0.037 0.000 0.191 106 E C -0.090 176.494 176.600 -0.026 0.000 0.959 106 E CA 0.386 56.833 56.400 0.079 0.000 0.828 106 E CB -0.322 29.371 29.700 -0.013 0.000 0.800 106 E HN 0.780 nan 8.360 nan 0.000 0.460 107 H N 0.906 120.079 119.070 0.172 0.000 2.852 107 H HA 0.076 4.610 4.556 -0.037 0.000 0.362 107 H C 0.161 175.639 175.328 0.250 0.000 1.122 107 H CA 0.674 56.839 56.048 0.194 0.000 1.419 107 H CB 0.650 30.568 29.762 0.260 0.000 1.401 107 H HN 0.080 nan 8.280 nan 0.000 0.609 108 T N -1.257 113.414 114.554 0.194 0.000 2.916 108 T HA 0.617 4.944 4.350 -0.037 0.000 0.292 108 T C -0.841 173.839 174.700 -0.033 0.000 1.055 108 T CA -1.044 61.070 62.100 0.024 0.000 1.009 108 T CB 1.296 70.131 68.868 -0.054 0.000 1.118 108 T HN 0.280 nan 8.240 nan 0.000 0.497 109 V N 2.407 122.243 119.914 -0.129 0.000 2.349 109 V HA 0.348 4.446 4.120 -0.037 0.000 0.284 109 V C -0.548 175.461 176.094 -0.142 0.000 1.014 109 V CA -0.657 61.542 62.300 -0.167 0.000 0.826 109 V CB 0.683 32.446 31.823 -0.100 0.000 1.009 109 V HN 1.113 nan 8.190 nan 0.000 0.431 110 D N 4.787 125.105 120.400 -0.136 0.000 2.708 110 D HA -0.181 4.437 4.640 -0.037 0.000 0.236 110 D C 1.072 177.325 176.300 -0.078 0.000 1.146 110 D CA 0.975 54.928 54.000 -0.079 0.000 0.662 110 D CB -0.438 40.341 40.800 -0.035 0.000 1.059 110 D HN 0.812 nan 8.370 nan 0.000 0.428 111 K N -2.799 117.547 120.400 -0.091 0.000 3.553 111 K HA -0.241 4.057 4.320 -0.037 0.000 0.303 111 K C 0.556 177.084 176.600 -0.121 0.000 1.327 111 K CA 1.134 57.369 56.287 -0.087 0.000 0.983 111 K CB -1.188 31.275 32.500 -0.061 0.000 1.275 111 K HN 0.521 nan 8.250 nan 0.000 0.453 112 K N 2.572 122.873 120.400 -0.165 0.000 2.379 112 K HA 0.114 4.411 4.320 -0.037 0.000 0.284 112 K C -0.386 176.032 176.600 -0.302 0.000 1.044 112 K CA 0.199 56.334 56.287 -0.253 0.000 0.974 112 K CB 0.453 32.750 32.500 -0.338 0.000 0.962 112 K HN 0.013 nan 8.250 nan 0.000 0.474 113 K N 3.737 123.958 120.400 -0.298 0.000 2.183 113 K HA 0.172 4.470 4.320 -0.037 0.000 0.274 113 K C -0.692 175.711 176.600 -0.328 0.000 1.009 113 K CA -0.537 55.583 56.287 -0.279 0.000 0.888 113 K CB 0.784 33.105 32.500 -0.298 0.000 1.078 113 K HN 0.366 nan 8.250 nan 0.000 0.459 114 Y N 0.201 120.380 120.300 -0.201 0.000 2.334 114 Y HA 0.123 4.650 4.550 -0.038 0.000 0.325 114 Y C 1.513 177.387 175.900 -0.043 0.000 1.308 114 Y CA -0.027 58.010 58.100 -0.104 0.000 1.389 114 Y CB 0.823 39.257 38.460 -0.043 0.000 1.328 114 Y HN 0.729 nan 8.280 nan 0.000 0.532 115 A N 0.720 123.661 122.820 0.201 0.000 2.014 115 A HA 0.379 4.677 4.320 -0.037 0.000 0.218 115 A C 0.791 178.507 177.584 0.221 0.000 1.163 115 A CA 1.522 53.644 52.037 0.142 0.000 0.652 115 A CB -0.533 18.535 19.000 0.113 0.000 0.808 115 A HN 0.757 nan 8.150 nan 0.000 0.449 116 A N -1.715 121.286 122.820 0.302 0.000 2.564 116 A HA 0.663 4.961 4.320 -0.037 0.000 0.291 116 A C -1.077 176.762 177.584 0.427 0.000 1.102 116 A CA -0.216 52.066 52.037 0.409 0.000 0.660 116 A CB 0.694 19.974 19.000 0.466 0.000 1.283 116 A HN 0.215 nan 8.150 nan 0.000 0.430 117 E N -0.033 120.436 120.200 0.449 0.000 2.291 117 E HA 0.495 4.822 4.350 -0.037 0.000 0.276 117 E C -2.044 174.654 176.600 0.163 0.000 0.896 117 E CA -0.639 55.934 56.400 0.289 0.000 0.774 117 E CB 1.745 31.591 29.700 0.244 0.000 1.227 117 E HN 0.785 nan 8.360 nan 0.000 0.413 118 L N 4.612 125.857 121.223 0.037 0.000 2.289 118 L HA 0.426 4.744 4.340 -0.037 0.000 0.285 118 L C -1.448 175.328 176.870 -0.157 0.000 1.049 118 L CA -0.042 54.619 54.840 -0.299 0.000 0.804 118 L CB 0.925 42.808 42.059 -0.294 0.000 1.195 118 L HN 0.626 nan 8.230 nan 0.000 0.428 119 H N 5.552 124.448 119.070 -0.289 0.000 2.646 119 H HA 0.462 4.995 4.556 -0.038 0.000 0.328 119 H C -1.046 174.149 175.328 -0.223 0.000 0.998 119 H CA -0.843 55.097 56.048 -0.180 0.000 1.225 119 H CB 1.367 31.019 29.762 -0.183 0.000 1.457 119 H HN 0.501 nan 8.280 nan 0.000 0.505 120 L N 4.654 125.907 121.223 0.050 0.000 2.262 120 L HA 0.280 4.598 4.340 -0.037 0.000 0.288 120 L C -0.454 176.364 176.870 -0.087 0.000 1.035 120 L CA -0.683 54.157 54.840 -0.000 0.000 0.820 120 L CB 1.137 43.245 42.059 0.082 0.000 1.204 120 L HN 0.355 nan 8.230 nan 0.000 0.424 121 V N 2.860 122.682 119.914 -0.154 0.000 2.394 121 V HA 0.404 4.502 4.120 -0.037 0.000 0.282 121 V C -0.547 175.438 176.094 -0.182 0.000 1.031 121 V CA -0.641 61.637 62.300 -0.036 0.000 0.881 121 V CB 1.048 32.967 31.823 0.160 0.000 0.982 121 V HN 0.646 nan 8.190 nan 0.000 0.451 122 H N 3.234 122.393 119.070 0.149 0.000 2.768 122 H HA 0.627 5.162 4.556 -0.034 0.000 0.371 122 H C -0.822 174.710 175.328 0.340 0.000 1.151 122 H CA -0.690 55.458 56.048 0.168 0.000 1.165 122 H CB 1.578 31.388 29.762 0.081 0.000 1.722 122 H HN 0.782 nan 8.280 nan 0.000 0.543 123 W N 1.201 122.713 121.300 0.353 0.000 2.689 123 W HA 0.447 5.084 4.660 -0.038 0.000 0.340 123 W C -0.691 175.831 176.519 0.004 0.000 1.060 123 W CA -0.899 56.579 57.345 0.223 0.000 1.218 123 W CB 0.944 30.528 29.460 0.206 0.000 1.410 123 W HN 0.458 nan 8.180 nan 0.000 0.528 124 N N 2.221 120.895 118.700 -0.043 0.000 2.431 124 N HA -0.036 4.682 4.740 -0.037 0.000 0.265 124 N C 1.416 176.812 175.510 -0.189 0.000 1.184 124 N CA 0.688 53.327 53.050 -0.685 0.000 0.943 124 N CB 1.285 39.377 38.487 -0.658 0.000 1.080 124 N HN 0.525 nan 8.380 nan 0.000 0.477 125 T N 1.187 115.522 114.554 -0.366 0.000 3.007 125 T HA -0.180 4.148 4.350 -0.037 0.000 0.270 125 T C 1.564 176.213 174.700 -0.085 0.000 1.107 125 T CA 1.147 63.152 62.100 -0.159 0.000 1.118 125 T CB -0.137 68.565 68.868 -0.277 0.000 0.889 125 T HN 0.715 nan 8.240 nan 0.000 0.506 126 K N 0.204 120.412 120.400 -0.320 0.000 2.280 126 K HA -0.146 4.152 4.320 -0.037 0.000 0.202 126 K C 0.971 177.347 176.600 -0.372 0.000 1.047 126 K CA 1.157 57.196 56.287 -0.413 0.000 0.942 126 K CB -0.491 31.646 32.500 -0.604 0.000 0.739 126 K HN 0.453 nan 8.250 nan 0.000 0.457 127 Y N 0.235 120.572 120.300 0.062 0.000 2.457 127 Y HA 0.285 4.813 4.550 -0.037 0.000 0.263 127 Y C 1.800 177.731 175.900 0.051 0.000 1.164 127 Y CA -0.077 58.047 58.100 0.041 0.000 1.274 127 Y CB 0.607 39.067 38.460 0.001 0.000 1.097 127 Y HN 0.385 nan 8.280 nan 0.000 0.523 128 G N 0.677 109.626 108.800 0.248 0.000 2.640 128 G HA2 -0.346 3.592 3.960 -0.037 0.000 0.226 128 G HA3 -0.346 3.592 3.960 -0.037 0.000 0.226 128 G C -0.026 174.849 174.900 -0.042 0.000 1.222 128 G CA 0.629 45.828 45.100 0.164 0.000 0.729 128 G HN 0.532 nan 8.290 nan 0.000 0.516 129 D N -2.117 118.062 120.400 -0.369 0.000 2.615 129 D HA 0.580 5.197 4.640 -0.037 0.000 0.267 129 D C 0.595 176.360 176.300 -0.891 0.000 1.236 129 D CA -0.283 53.179 54.000 -0.896 0.000 0.839 129 D CB 0.027 40.610 40.800 -0.361 0.000 1.380 129 D HN 0.264 nan 8.370 nan 0.000 0.433 130 F N 0.778 120.031 119.950 -1.161 0.000 2.134 130 F HA 0.091 4.600 4.527 -0.031 0.000 0.299 130 F C 2.125 177.747 175.800 -0.297 0.000 1.097 130 F CA 2.324 59.928 58.000 -0.660 0.000 1.264 130 F CB -0.364 38.330 39.000 -0.511 0.000 1.001 130 F HN 0.513 nan 8.300 nan 0.000 0.479 131 G N -0.268 108.472 108.800 -0.101 0.000 2.422 131 G HA2 -0.315 3.623 3.960 -0.037 0.000 0.218 131 G HA3 -0.315 3.623 3.960 -0.037 0.000 0.218 131 G C 1.592 176.386 174.900 -0.177 0.000 1.146 131 G CA 1.010 46.055 45.100 -0.091 0.000 0.769 131 G HN 0.312 nan 8.290 nan 0.000 0.547 132 K N 1.183 121.479 120.400 -0.173 0.000 2.103 132 K HA 0.256 4.554 4.320 -0.037 0.000 0.204 132 K C 2.597 179.054 176.600 -0.238 0.000 1.052 132 K CA 1.327 57.521 56.287 -0.156 0.000 0.945 132 K CB -0.588 31.867 32.500 -0.076 0.000 0.722 132 K HN 0.134 nan 8.250 nan 0.000 0.443 133 A N 0.484 123.170 122.820 -0.224 0.000 1.933 133 A HA -0.101 4.197 4.320 -0.037 0.000 0.218 133 A C 1.915 179.292 177.584 -0.344 0.000 1.175 133 A CA 1.767 53.676 52.037 -0.214 0.000 0.628 133 A CB -0.873 18.114 19.000 -0.020 0.000 0.814 133 A HN 0.295 nan 8.150 nan 0.000 0.444 134 V N -2.744 116.917 119.914 -0.421 0.000 3.636 134 V HA 0.055 4.153 4.120 -0.037 0.000 0.279 134 V C 0.960 176.911 176.094 -0.239 0.000 1.263 134 V CA 1.126 63.215 62.300 -0.353 0.000 1.182 134 V CB -0.943 30.631 31.823 -0.415 0.000 0.955 134 V HN 0.594 nan 8.190 nan 0.000 0.443 135 Q N 0.301 119.947 119.800 -0.255 0.000 2.188 135 Q HA 0.324 4.642 4.340 -0.037 0.000 0.212 135 Q C -0.304 175.544 176.000 -0.254 0.000 0.846 135 Q CA -0.067 55.611 55.803 -0.208 0.000 0.989 135 Q CB 0.566 29.194 28.738 -0.183 0.000 1.114 135 Q HN 0.654 nan 8.270 nan 0.000 0.488 136 Q N -0.059 119.551 119.800 -0.317 0.000 2.394 136 Q HA 0.262 4.579 4.340 -0.037 0.000 0.273 136 Q C -2.146 173.752 176.000 -0.169 0.000 1.089 136 Q CA -2.226 53.369 55.803 -0.347 0.000 0.812 136 Q CB 1.504 29.761 28.738 -0.801 0.000 1.353 136 Q HN -0.121 nan 8.270 nan 0.000 0.438 137 P HA -0.086 nan 4.420 nan 0.000 0.226 137 P C 0.073 177.390 177.300 0.028 0.000 1.153 137 P CA 1.127 64.218 63.100 -0.016 0.000 0.777 137 P CB 0.361 32.064 31.700 0.005 0.000 0.794 138 D N -1.594 118.851 120.400 0.076 0.000 2.788 138 D HA 0.159 4.777 4.640 -0.037 0.000 0.289 138 D C 1.447 177.917 176.300 0.283 0.000 1.340 138 D CA -0.581 53.526 54.000 0.179 0.000 0.831 138 D CB -0.867 40.061 40.800 0.213 0.000 1.103 138 D HN -0.019 nan 8.370 nan 0.000 0.476 139 G N 0.127 109.011 108.800 0.139 0.000 2.464 139 G HA2 0.150 4.088 3.960 -0.037 0.000 0.217 139 G HA3 0.150 4.088 3.960 -0.037 0.000 0.217 139 G C 0.590 175.637 174.900 0.244 0.000 1.138 139 G CA 0.314 45.504 45.100 0.151 0.000 0.793 139 G HN 0.306 nan 8.290 nan 0.000 0.539 140 L N -0.500 120.860 121.223 0.228 0.000 2.350 140 L HA 0.757 5.075 4.340 -0.037 0.000 0.260 140 L C -0.703 176.230 176.870 0.105 0.000 1.015 140 L CA -1.184 53.795 54.840 0.231 0.000 0.821 140 L CB 2.515 44.598 42.059 0.039 0.000 1.370 140 L HN 0.013 nan 8.230 nan 0.000 0.416 141 A N 1.664 124.484 122.820 0.001 0.000 2.359 141 A HA 0.775 5.073 4.320 -0.037 0.000 0.303 141 A C -1.214 176.228 177.584 -0.236 0.000 1.066 141 A CA -0.459 51.360 52.037 -0.364 0.000 0.730 141 A CB 1.697 20.229 19.000 -0.781 0.000 1.211 141 A HN 0.331 nan 8.150 nan 0.000 0.439 142 V N 3.193 122.790 119.914 -0.529 0.000 2.409 142 V HA 0.392 4.489 4.120 -0.037 0.000 0.291 142 V C -0.567 175.318 176.094 -0.348 0.000 1.020 142 V CA -0.514 61.474 62.300 -0.519 0.000 0.848 142 V CB 1.371 32.498 31.823 -1.160 0.000 0.990 142 V HN 0.811 nan 8.190 nan 0.000 0.430 143 L N 5.276 126.469 121.223 -0.051 0.000 2.261 143 L HA 0.782 5.100 4.340 -0.037 0.000 0.289 143 L C 0.574 177.510 176.870 0.110 0.000 1.059 143 L CA 0.418 55.259 54.840 0.001 0.000 0.816 143 L CB 0.687 42.774 42.059 0.047 0.000 1.191 143 L HN 0.708 nan 8.230 nan 0.000 0.431 144 G N 6.357 115.253 108.800 0.160 0.000 2.356 144 G HA2 0.650 4.588 3.960 -0.037 0.000 0.322 144 G HA3 0.650 4.588 3.960 -0.037 0.000 0.322 144 G C -0.945 173.919 174.900 -0.061 0.000 1.125 144 G CA -0.452 44.782 45.100 0.224 0.000 0.885 144 G HN 0.592 nan 8.290 nan 0.000 0.467 145 I N 1.570 122.080 120.570 -0.100 0.000 2.499 145 I HA 0.296 4.444 4.170 -0.037 0.000 0.288 145 I C -0.826 175.194 176.117 -0.162 0.000 1.048 145 I CA -0.660 60.547 61.300 -0.155 0.000 1.062 145 I CB 2.107 40.087 38.000 -0.034 0.000 1.238 145 I HN 0.246 nan 8.210 nan 0.000 0.426 146 F N 5.793 125.708 119.950 -0.059 0.000 2.418 146 F HA 0.374 4.878 4.527 -0.038 0.000 0.341 146 F C -0.006 175.728 175.800 -0.110 0.000 1.120 146 F CA -0.315 57.561 58.000 -0.206 0.000 1.232 146 F CB 0.539 39.030 39.000 -0.848 0.000 1.175 146 F HN 0.148 nan 8.300 nan 0.000 0.569 147 L N 3.002 124.359 121.223 0.225 0.000 2.341 147 L HA 0.446 4.764 4.340 -0.037 0.000 0.278 147 L C -0.319 176.698 176.870 0.244 0.000 1.005 147 L CA -0.759 54.202 54.840 0.201 0.000 0.818 147 L CB 1.723 43.911 42.059 0.214 0.000 1.259 147 L HN 0.596 nan 8.230 nan 0.000 0.418 148 K N 1.793 122.315 120.400 0.203 0.000 2.281 148 K HA 0.812 5.110 4.320 -0.037 0.000 0.242 148 K C -1.207 175.449 176.600 0.092 0.000 0.971 148 K CA -0.914 55.494 56.287 0.202 0.000 0.834 148 K CB 2.041 34.685 32.500 0.240 0.000 1.181 148 K HN 0.167 nan 8.250 nan 0.000 0.435 149 V N 1.810 121.758 119.914 0.056 0.000 2.406 149 V HA 0.484 4.582 4.120 -0.037 0.000 0.272 149 V C 0.466 176.568 176.094 0.013 0.000 1.043 149 V CA 0.603 62.910 62.300 0.012 0.000 0.915 149 V CB 0.289 32.110 31.823 -0.004 0.000 0.988 149 V HN 1.106 nan 8.190 nan 0.000 0.466 150 G N 3.556 112.358 108.800 0.005 0.000 3.074 150 G HA2 0.188 4.126 3.960 -0.037 0.000 0.127 150 G HA3 0.188 4.126 3.960 -0.037 0.000 0.127 150 G C -0.167 174.733 174.900 -0.001 0.000 1.216 150 G CA -0.140 44.964 45.100 0.006 0.000 1.390 150 G HN 0.517 nan 8.290 nan 0.000 0.676 151 S N 1.021 116.724 115.700 0.005 0.000 2.572 151 S HA 0.539 4.987 4.470 -0.037 0.000 0.279 151 S C 0.760 175.359 174.600 -0.001 0.000 1.341 151 S CA 0.213 58.415 58.200 0.003 0.000 1.043 151 S CB 1.119 64.325 63.200 0.009 0.000 0.887 151 S HN 1.171 nan 8.310 nan 0.000 0.516 152 A N 2.053 124.870 122.820 -0.004 0.000 2.483 152 A HA 0.337 4.635 4.320 -0.037 0.000 0.238 152 A C 0.247 177.838 177.584 0.012 0.000 1.070 152 A CA -0.098 51.936 52.037 -0.006 0.000 0.770 152 A CB 0.024 19.022 19.000 -0.004 0.000 1.008 152 A HN 0.575 nan 8.150 nan 0.000 0.497 153 K N 2.705 123.117 120.400 0.020 0.000 2.266 153 K HA 0.427 4.725 4.320 -0.037 0.000 0.274 153 K C -2.222 174.418 176.600 0.066 0.000 1.090 153 K CA -2.217 54.100 56.287 0.050 0.000 0.925 153 K CB 0.956 33.498 32.500 0.072 0.000 1.225 153 K HN 0.292 nan 8.250 nan 0.000 0.458 154 P HA -0.103 nan 4.420 nan 0.000 0.216 154 P C 0.904 178.267 177.300 0.106 0.000 1.150 154 P CA 1.089 64.228 63.100 0.066 0.000 0.837 154 P CB 0.264 31.992 31.700 0.046 0.000 0.786 155 G N -0.636 108.236 108.800 0.120 0.000 2.559 155 G HA2 -0.185 3.753 3.960 -0.037 0.000 0.216 155 G HA3 -0.185 3.753 3.960 -0.037 0.000 0.216 155 G C 1.289 176.396 174.900 0.346 0.000 1.126 155 G CA 0.170 45.371 45.100 0.169 0.000 0.778 155 G HN 0.237 nan 8.290 nan 0.000 0.543 156 L N -0.227 121.169 121.223 0.289 0.000 2.446 156 L HA 0.278 4.596 4.340 -0.037 0.000 0.219 156 L C 2.497 179.527 176.870 0.266 0.000 1.116 156 L CA 1.052 56.089 54.840 0.329 0.000 0.844 156 L CB 0.022 42.208 42.059 0.212 0.000 0.970 156 L HN 0.193 nan 8.230 nan 0.000 0.457 157 Q N 0.124 120.046 119.800 0.204 0.000 2.124 157 Q HA -0.206 4.112 4.340 -0.037 0.000 0.202 157 Q C 2.104 178.209 176.000 0.175 0.000 0.977 157 Q CA 1.776 57.663 55.803 0.140 0.000 0.850 157 Q CB -0.066 28.729 28.738 0.096 0.000 0.901 157 Q HN 0.420 nan 8.270 nan 0.000 0.429 158 K N -0.838 119.729 120.400 0.277 0.000 2.097 158 K HA -0.112 4.186 4.320 -0.037 0.000 0.206 158 K C 1.958 178.761 176.600 0.338 0.000 1.049 158 K CA 1.369 57.843 56.287 0.312 0.000 0.933 158 K CB -0.112 32.629 32.500 0.402 0.000 0.717 158 K HN 0.108 nan 8.250 nan 0.000 0.442 159 V N 0.943 121.021 119.914 0.274 0.000 2.261 159 V HA -0.232 3.866 4.120 -0.037 0.000 0.246 159 V C 2.326 178.346 176.094 -0.125 0.000 1.047 159 V CA 1.512 63.802 62.300 -0.017 0.000 1.015 159 V CB -0.351 31.495 31.823 0.040 0.000 0.642 159 V HN 0.064 nan 8.190 nan 0.000 0.446 160 V N 0.262 120.173 119.914 -0.005 0.000 2.324 160 V HA -0.290 3.807 4.120 -0.037 0.000 0.250 160 V C 2.148 178.196 176.094 -0.078 0.000 1.060 160 V CA 2.294 64.566 62.300 -0.046 0.000 1.042 160 V CB -0.690 31.133 31.823 0.001 0.000 0.650 160 V HN 0.574 nan 8.190 nan 0.000 0.450 161 D N -0.909 119.482 120.400 -0.015 0.000 2.348 161 D HA -0.057 4.561 4.640 -0.037 0.000 0.216 161 D C 1.733 178.015 176.300 -0.031 0.000 0.970 161 D CA 0.707 54.701 54.000 -0.010 0.000 0.889 161 D CB 0.372 41.191 40.800 0.033 0.000 0.912 161 D HN 0.365 nan 8.370 nan 0.000 0.524 162 V N 0.332 120.204 119.914 -0.070 0.000 3.650 162 V HA 0.051 4.149 4.120 -0.037 0.000 0.271 162 V C 1.923 177.887 176.094 -0.216 0.000 1.281 162 V CA 0.260 62.498 62.300 -0.104 0.000 1.120 162 V CB -0.019 31.754 31.823 -0.082 0.000 0.856 162 V HN 0.124 nan 8.190 nan 0.000 0.443 163 L N 0.213 121.268 121.223 -0.279 0.000 2.201 163 L HA -0.108 4.210 4.340 -0.037 0.000 0.212 163 L C 2.050 178.799 176.870 -0.200 0.000 1.105 163 L CA 1.477 56.116 54.840 -0.335 0.000 0.775 163 L CB -0.648 41.175 42.059 -0.393 0.000 0.913 163 L HN 0.398 nan 8.230 nan 0.000 0.440 164 D N -0.636 119.683 120.400 -0.134 0.000 2.263 164 D HA -0.163 4.455 4.640 -0.037 0.000 0.208 164 D C 2.202 178.453 176.300 -0.081 0.000 0.971 164 D CA 1.364 55.311 54.000 -0.089 0.000 0.867 164 D CB -0.241 40.523 40.800 -0.061 0.000 0.929 164 D HN 0.342 nan 8.370 nan 0.000 0.492 165 S N 0.185 115.829 115.700 -0.094 0.000 2.562 165 S HA 0.002 4.450 4.470 -0.037 0.000 0.221 165 S C 1.279 175.827 174.600 -0.085 0.000 0.975 165 S CA -0.277 57.878 58.200 -0.075 0.000 0.918 165 S CB -0.670 62.494 63.200 -0.061 0.000 0.772 165 S HN 0.496 nan 8.310 nan 0.000 0.531 166 I N -2.214 118.286 120.570 -0.117 0.000 3.176 166 I HA 0.516 4.664 4.170 -0.037 0.000 0.339 166 I C 0.945 177.010 176.117 -0.087 0.000 1.505 166 I CA -0.750 60.485 61.300 -0.108 0.000 0.969 166 I CB 0.511 38.424 38.000 -0.146 0.000 1.636 166 I HN -0.058 nan 8.210 nan 0.000 0.523 167 K N 1.667 122.027 120.400 -0.067 0.000 2.097 167 K HA -0.030 4.268 4.320 -0.037 0.000 0.206 167 K C 0.678 177.262 176.600 -0.027 0.000 1.049 167 K CA 1.807 58.064 56.287 -0.050 0.000 0.933 167 K CB 0.148 32.626 32.500 -0.037 0.000 0.717 167 K HN 0.701 nan 8.250 nan 0.000 0.442 168 T N -1.641 112.899 114.554 -0.023 0.000 2.932 168 T HA 0.249 4.577 4.350 -0.037 0.000 0.289 168 T C -0.711 173.981 174.700 -0.013 0.000 1.039 168 T CA -1.107 60.986 62.100 -0.012 0.000 1.024 168 T CB 1.933 70.794 68.868 -0.012 0.000 1.090 168 T HN 0.069 nan 8.240 nan 0.000 0.496 169 K N 0.278 120.671 120.400 -0.011 0.000 2.511 169 K HA 0.293 4.590 4.320 -0.037 0.000 0.280 169 K C 1.427 178.011 176.600 -0.027 0.000 1.008 169 K CA 1.424 57.696 56.287 -0.025 0.000 1.050 169 K CB -0.672 31.799 32.500 -0.049 0.000 0.889 169 K HN 1.154 nan 8.250 nan 0.000 0.484 170 G N 3.131 111.917 108.800 -0.023 0.000 2.217 170 G HA2 -0.259 3.679 3.960 -0.037 0.000 0.246 170 G HA3 -0.259 3.679 3.960 -0.037 0.000 0.246 170 G C -0.238 174.649 174.900 -0.021 0.000 0.990 170 G CA 0.076 45.164 45.100 -0.020 0.000 0.627 170 G HN 0.599 nan 8.290 nan 0.000 0.522 171 K N 1.389 121.774 120.400 -0.025 0.000 2.298 171 K HA 0.535 4.833 4.320 -0.037 0.000 0.280 171 K C 0.440 177.015 176.600 -0.041 0.000 1.032 171 K CA 0.571 56.838 56.287 -0.032 0.000 0.958 171 K CB 1.207 33.684 32.500 -0.038 0.000 0.978 171 K HN 0.520 nan 8.250 nan 0.000 0.472 172 S N 0.414 116.088 115.700 -0.043 0.000 2.667 172 S HA 0.858 5.305 4.470 -0.037 0.000 0.292 172 S C -1.150 173.419 174.600 -0.052 0.000 1.126 172 S CA -0.985 57.183 58.200 -0.053 0.000 0.881 172 S CB 2.162 65.337 63.200 -0.041 0.000 1.132 172 S HN 0.647 nan 8.310 nan 0.000 0.492 173 A N 0.764 123.550 122.820 -0.057 0.000 2.572 173 A HA 0.686 4.984 4.320 -0.037 0.000 0.295 173 A C -1.404 176.186 177.584 0.011 0.000 1.072 173 A CA -0.855 51.166 52.037 -0.027 0.000 0.691 173 A CB 0.898 19.876 19.000 -0.036 0.000 1.291 173 A HN 0.794 nan 8.150 nan 0.000 0.404 174 D N 0.157 120.579 120.400 0.035 0.000 2.443 174 D HA 0.336 4.954 4.640 -0.037 0.000 0.239 174 D C -1.104 175.295 176.300 0.164 0.000 1.136 174 D CA 1.244 55.278 54.000 0.057 0.000 0.879 174 D CB 0.650 41.469 40.800 0.031 0.000 1.195 174 D HN 0.339 nan 8.370 nan 0.000 0.443 175 F N 1.341 121.243 119.950 -0.080 0.000 2.824 175 F HA 0.053 4.566 4.527 -0.025 0.000 0.368 175 F C -0.097 175.663 175.800 -0.067 0.000 1.398 175 F CA -0.531 57.421 58.000 -0.081 0.000 1.142 175 F CB 0.313 39.227 39.000 -0.144 0.000 1.997 175 F HN 0.093 nan 8.300 nan 0.000 0.598 176 T N -1.330 113.146 114.554 -0.131 0.000 2.899 176 T HA 0.273 4.601 4.350 -0.037 0.000 0.284 176 T C 0.642 175.237 174.700 -0.175 0.000 1.004 176 T CA -0.313 61.712 62.100 -0.126 0.000 1.043 176 T CB 1.133 69.963 68.868 -0.064 0.000 1.013 176 T HN 0.430 nan 8.240 nan 0.000 0.518 177 N N -0.835 117.810 118.700 -0.091 0.000 2.741 177 N HA -0.179 4.539 4.740 -0.037 0.000 0.250 177 N C -0.785 174.684 175.510 -0.069 0.000 1.115 177 N CA 0.454 53.466 53.050 -0.065 0.000 0.724 177 N CB -1.573 36.874 38.487 -0.067 0.000 1.090 177 N HN 0.736 nan 8.380 nan 0.000 0.558 178 F N 2.020 121.855 119.950 -0.191 0.000 2.410 178 F HA 0.314 4.824 4.527 -0.029 0.000 0.348 178 F C 0.406 176.283 175.800 0.129 0.000 1.106 178 F CA -0.787 57.154 58.000 -0.098 0.000 1.163 178 F CB 0.800 39.722 39.000 -0.130 0.000 1.129 178 F HN -0.129 nan 8.300 nan 0.000 0.516 179 D N 8.410 128.310 120.400 -0.833 0.000 2.412 179 D HA 0.270 4.888 4.640 -0.037 0.000 0.224 179 D C -1.833 174.164 176.300 -0.505 0.000 1.093 179 D CA -2.408 51.331 54.000 -0.436 0.000 0.850 179 D CB 1.641 42.274 40.800 -0.279 0.000 1.046 179 D HN 0.301 nan 8.370 nan 0.000 0.507 180 P HA -0.038 nan 4.420 nan 0.000 0.237 180 P C 1.028 178.390 177.300 0.102 0.000 1.178 180 P CA 0.230 63.396 63.100 0.110 0.000 0.766 180 P CB 0.462 32.204 31.700 0.070 0.000 0.876 181 R N -0.011 120.547 120.500 0.098 0.000 2.159 181 R HA -0.041 4.277 4.340 -0.037 0.000 0.237 181 R C 2.358 178.681 176.300 0.037 0.000 1.131 181 R CA 1.388 57.548 56.100 0.100 0.000 0.982 181 R CB -0.999 29.337 30.300 0.060 0.000 0.868 181 R HN 0.237 nan 8.270 nan 0.000 0.453 182 G N 0.057 108.848 108.800 -0.014 0.000 2.956 182 G HA2 -0.027 3.911 3.960 -0.037 0.000 0.207 182 G HA3 -0.027 3.911 3.960 -0.037 0.000 0.207 182 G C 1.033 175.981 174.900 0.079 0.000 1.162 182 G CA -0.025 45.082 45.100 0.012 0.000 0.796 182 G HN 0.168 nan 8.290 nan 0.000 0.527 183 L N -0.084 121.194 121.223 0.091 0.000 2.693 183 L HA 0.398 4.716 4.340 -0.037 0.000 0.235 183 L C 0.411 177.320 176.870 0.065 0.000 1.127 183 L CA -0.136 54.766 54.840 0.104 0.000 0.914 183 L CB 0.193 42.289 42.059 0.062 0.000 1.193 183 L HN 0.060 nan 8.230 nan 0.000 0.502 184 L N 1.394 122.646 121.223 0.049 0.000 2.357 184 L HA 0.402 4.720 4.340 -0.037 0.000 0.273 184 L C -1.899 174.982 176.870 0.017 0.000 1.080 184 L CA -1.822 53.033 54.840 0.025 0.000 0.803 184 L CB 0.656 42.718 42.059 0.005 0.000 1.174 184 L HN -0.156 nan 8.230 nan 0.000 0.443 185 P HA 0.153 nan 4.420 nan 0.000 0.279 185 P C -0.032 177.259 177.300 -0.015 0.000 1.282 185 P CA -0.427 62.674 63.100 0.002 0.000 0.788 185 P CB 1.067 32.766 31.700 -0.001 0.000 1.139 186 E N -0.650 119.538 120.200 -0.019 0.000 2.047 186 E HA -0.062 4.266 4.350 -0.037 0.000 0.191 186 E C 0.832 177.408 176.600 -0.040 0.000 0.987 186 E CA 1.021 57.405 56.400 -0.027 0.000 0.799 186 E CB -0.174 29.510 29.700 -0.026 0.000 0.752 186 E HN 0.328 nan 8.360 nan 0.000 0.449 187 S N -0.169 115.500 115.700 -0.052 0.000 2.554 187 S HA 0.218 4.666 4.470 -0.037 0.000 0.278 187 S C 0.506 175.070 174.600 -0.060 0.000 1.242 187 S CA -0.524 57.635 58.200 -0.069 0.000 1.051 187 S CB 0.679 63.812 63.200 -0.111 0.000 0.986 187 S HN 0.148 nan 8.310 nan 0.000 0.502 188 L N 2.714 123.912 121.223 -0.041 0.000 2.653 188 L HA 0.260 4.578 4.340 -0.037 0.000 0.231 188 L C -0.054 176.855 176.870 0.066 0.000 1.153 188 L CA -0.234 54.611 54.840 0.009 0.000 0.933 188 L CB -0.182 41.886 42.059 0.015 0.000 1.175 188 L HN 0.538 nan 8.230 nan 0.000 0.473 189 D N 1.249 121.608 120.400 -0.067 0.000 2.488 189 D HA 0.132 4.750 4.640 -0.037 0.000 0.238 189 D C -0.424 175.806 176.300 -0.117 0.000 1.138 189 D CA 0.849 54.751 54.000 -0.163 0.000 0.873 189 D CB 0.471 40.957 40.800 -0.524 0.000 1.183 189 D HN 0.137 nan 8.370 nan 0.000 0.458 190 Y N -0.972 119.289 120.300 -0.065 0.000 2.655 190 Y HA 0.631 5.160 4.550 -0.036 0.000 0.336 190 Y C -1.417 174.452 175.900 -0.052 0.000 1.154 190 Y CA -1.484 56.562 58.100 -0.090 0.000 1.055 190 Y CB 1.002 39.461 38.460 -0.002 0.000 1.295 190 Y HN 0.228 nan 8.280 nan 0.000 0.465 191 W N 0.839 122.396 121.300 0.428 0.000 2.627 191 W HA 0.631 5.268 4.660 -0.038 0.000 0.339 191 W C -0.718 176.059 176.519 0.429 0.000 1.058 191 W CA -0.757 56.786 57.345 0.329 0.000 1.223 191 W CB 2.301 31.919 29.460 0.264 0.000 1.389 191 W HN 0.724 nan 8.180 nan 0.000 0.541 192 T N 2.271 117.181 114.554 0.593 0.000 2.909 192 T HA 0.676 5.004 4.350 -0.037 0.000 0.299 192 T C -1.662 173.297 174.700 0.432 0.000 1.073 192 T CA -0.209 62.155 62.100 0.439 0.000 0.999 192 T CB 1.483 70.556 68.868 0.341 0.000 1.098 192 T HN 0.339 nan 8.240 nan 0.000 0.477 193 Y N 1.544 121.977 120.300 0.222 0.000 2.677 193 Y HA 0.769 5.296 4.550 -0.038 0.000 0.334 193 Y C -3.300 172.727 175.900 0.213 0.000 1.196 193 Y CA -2.540 55.669 58.100 0.183 0.000 1.059 193 Y CB 0.505 39.061 38.460 0.159 0.000 1.315 193 Y HN 0.399 nan 8.280 nan 0.000 0.455 194 P HA 0.545 nan 4.420 nan 0.000 0.292 194 P C -0.489 176.885 177.300 0.124 0.000 1.287 194 P CA 0.328 63.449 63.100 0.034 0.000 0.800 194 P CB 2.000 33.760 31.700 0.100 0.000 0.945 195 G N 1.606 110.483 108.800 0.129 0.000 2.933 195 G HA2 0.634 4.572 3.960 -0.037 0.000 0.203 195 G HA3 0.634 4.572 3.960 -0.037 0.000 0.203 195 G C -1.031 174.045 174.900 0.292 0.000 1.170 195 G CA -0.349 44.943 45.100 0.321 0.000 0.880 195 G HN 0.652 nan 8.290 nan 0.000 0.573 196 S N -1.326 114.628 115.700 0.423 0.000 2.697 196 S HA 0.711 5.159 4.470 -0.037 0.000 0.289 196 S C -0.444 174.389 174.600 0.388 0.000 1.149 196 S CA -0.760 57.610 58.200 0.284 0.000 0.850 196 S CB 1.102 64.412 63.200 0.184 0.000 1.151 196 S HN 0.666 nan 8.310 nan 0.000 0.491 197 L N 1.633 122.977 121.223 0.201 0.000 2.506 197 L HA 0.198 4.516 4.340 -0.037 0.000 0.281 197 L C 1.807 178.794 176.870 0.195 0.000 1.228 197 L CA 0.210 55.169 54.840 0.198 0.000 0.850 197 L CB 0.344 42.432 42.059 0.049 0.000 1.110 197 L HN 1.094 nan 8.230 nan 0.000 0.496 198 T N -3.302 111.405 114.554 0.256 0.000 3.086 198 T HA 0.067 4.395 4.350 -0.037 0.000 0.250 198 T C 0.569 175.353 174.700 0.140 0.000 1.074 198 T CA 0.163 62.389 62.100 0.210 0.000 0.988 198 T CB -0.217 68.782 68.868 0.218 0.000 0.988 198 T HN 0.746 nan 8.240 nan 0.000 0.530 199 T N -0.983 113.500 114.554 -0.118 0.000 2.924 199 T HA 0.641 4.969 4.350 -0.037 0.000 0.291 199 T C -3.356 170.705 174.700 -1.065 0.000 1.045 199 T CA -2.524 59.147 62.100 -0.715 0.000 1.015 199 T CB 1.596 70.128 68.868 -0.560 0.000 1.103 199 T HN -0.225 nan 8.240 nan 0.000 0.496 200 P HA 0.100 nan 4.420 nan 0.000 0.263 200 P C -1.777 174.838 177.300 -1.141 0.000 1.175 200 P CA -0.848 61.082 63.100 -1.950 0.000 0.761 200 P CB 0.084 29.900 31.700 -3.139 0.000 0.794 201 P HA 0.122 nan 4.420 nan 0.000 0.257 201 P C 0.194 177.257 177.300 -0.395 0.000 1.281 201 P CA 0.147 62.851 63.100 -0.660 0.000 0.826 201 P CB 0.069 31.655 31.700 -0.190 0.000 1.237 202 L N -2.736 118.266 121.223 -0.370 0.000 4.089 202 L HA -0.200 4.118 4.340 -0.037 0.000 0.408 202 L C 0.249 177.092 176.870 -0.046 0.000 1.184 202 L CA 0.084 54.823 54.840 -0.167 0.000 0.947 202 L CB -2.283 39.699 42.059 -0.129 0.000 2.066 202 L HN 0.076 nan 8.230 nan 0.000 0.851 203 L N 0.744 121.936 121.223 -0.051 0.000 2.456 203 L HA 0.079 4.397 4.340 -0.037 0.000 0.272 203 L C 1.225 178.101 176.870 0.010 0.000 1.189 203 L CA 0.299 55.125 54.840 -0.022 0.000 0.846 203 L CB 0.358 42.386 42.059 -0.052 0.000 1.111 203 L HN 0.127 nan 8.230 nan 0.000 0.475 204 E N 2.218 122.427 120.200 0.017 0.000 2.122 204 E HA 0.115 4.443 4.350 -0.037 0.000 0.288 204 E C -0.148 176.460 176.600 0.014 0.000 1.260 204 E CA -0.259 56.166 56.400 0.042 0.000 1.344 204 E CB 0.129 29.860 29.700 0.051 0.000 1.337 204 E HN 0.646 nan 8.360 nan 0.000 0.484 205 C N 0.535 119.833 119.300 -0.003 0.000 3.491 205 C HA 0.222 4.660 4.460 -0.037 0.000 0.298 205 C C 0.651 175.621 174.990 -0.033 0.000 1.424 205 C CA -0.516 58.482 59.018 -0.033 0.000 1.772 205 C CB -0.218 27.474 27.740 -0.081 0.000 2.447 205 C HN 0.241 nan 8.230 nan 0.000 0.670 206 V N 1.992 121.875 119.914 -0.051 0.000 2.435 206 V HA 0.361 4.459 4.120 -0.037 0.000 0.290 206 V C 0.109 176.071 176.094 -0.220 0.000 1.030 206 V CA 0.322 62.503 62.300 -0.199 0.000 0.881 206 V CB 1.572 33.167 31.823 -0.380 0.000 0.983 206 V HN 0.333 nan 8.190 nan 0.000 0.445 207 T N 4.804 119.192 114.554 -0.276 0.000 2.727 207 T HA 0.263 4.590 4.350 -0.037 0.000 0.298 207 T C -0.456 173.980 174.700 -0.441 0.000 0.942 207 T CA -0.023 61.907 62.100 -0.283 0.000 0.997 207 T CB -0.009 68.708 68.868 -0.251 0.000 0.917 207 T HN 0.564 nan 8.240 nan 0.000 0.487 208 W N 3.568 124.639 121.300 -0.383 0.000 2.272 208 W HA 0.543 5.178 4.660 -0.041 0.000 0.318 208 W C 0.050 176.421 176.519 -0.246 0.000 1.255 208 W CA -0.743 56.385 57.345 -0.362 0.000 1.200 208 W CB 0.510 29.611 29.460 -0.599 0.000 1.170 208 W HN 0.457 nan 8.180 nan 0.000 0.549 209 I N 4.599 125.177 120.570 0.012 0.000 2.448 209 I HA 0.210 4.358 4.170 -0.037 0.000 0.281 209 I C -0.869 175.296 176.117 0.080 0.000 1.027 209 I CA -0.876 60.397 61.300 -0.044 0.000 1.111 209 I CB 0.993 38.779 38.000 -0.357 0.000 1.236 209 I HN -0.085 nan 8.210 nan 0.000 0.452 210 V N 7.000 127.045 119.914 0.218 0.000 2.357 210 V HA 0.375 4.473 4.120 -0.037 0.000 0.284 210 V C 0.364 176.603 176.094 0.242 0.000 1.018 210 V CA -0.595 61.798 62.300 0.157 0.000 0.841 210 V CB 1.627 33.515 31.823 0.107 0.000 0.991 210 V HN 0.504 nan 8.190 nan 0.000 0.437 211 L N 4.160 125.429 121.223 0.077 0.000 2.426 211 L HA 0.247 4.565 4.340 -0.037 0.000 0.271 211 L C 1.644 178.576 176.870 0.104 0.000 1.169 211 L CA 0.021 54.898 54.840 0.062 0.000 0.836 211 L CB 0.533 42.592 42.059 -0.000 0.000 1.112 211 L HN 0.699 nan 8.230 nan 0.000 0.465 212 K N 2.053 122.383 120.400 -0.118 0.000 2.103 212 K HA -0.066 4.232 4.320 -0.037 0.000 0.204 212 K C 0.696 177.319 176.600 0.038 0.000 1.052 212 K CA 0.743 56.930 56.287 -0.168 0.000 0.945 212 K CB 0.244 32.284 32.500 -0.768 0.000 0.722 212 K HN 0.607 nan 8.250 nan 0.000 0.443 213 E N 2.527 122.705 120.200 -0.037 0.000 2.223 213 E HA 0.129 4.457 4.350 -0.037 0.000 0.282 213 E C -2.345 174.283 176.600 0.047 0.000 1.046 213 E CA -2.646 53.754 56.400 -0.001 0.000 0.857 213 E CB 0.890 30.563 29.700 -0.045 0.000 1.055 213 E HN 0.138 nan 8.360 nan 0.000 0.409 214 P HA 0.113 nan 4.420 nan 0.000 0.276 214 P C -0.169 177.164 177.300 0.055 0.000 1.252 214 P CA -0.231 62.893 63.100 0.041 0.000 0.802 214 P CB 0.720 32.423 31.700 0.005 0.000 1.035 215 I N -2.166 118.444 120.570 0.067 0.000 2.566 215 I HA 0.466 4.613 4.170 -0.037 0.000 0.303 215 I C -0.180 175.985 176.117 0.079 0.000 0.983 215 I CA -0.598 60.745 61.300 0.071 0.000 1.235 215 I CB 1.289 39.338 38.000 0.083 0.000 1.386 215 I HN 0.066 nan 8.210 nan 0.000 0.494 216 S N 4.142 119.879 115.700 0.062 0.000 2.508 216 S HA 0.627 5.075 4.470 -0.037 0.000 0.284 216 S C -0.155 174.464 174.600 0.032 0.000 1.192 216 S CA -0.694 57.537 58.200 0.051 0.000 1.070 216 S CB 1.603 64.827 63.200 0.040 0.000 1.004 216 S HN 0.651 nan 8.310 nan 0.000 0.493 217 V N 0.674 120.591 119.914 0.005 0.000 3.001 217 V HA 0.888 4.985 4.120 -0.037 0.000 0.314 217 V C 0.087 176.144 176.094 -0.062 0.000 1.099 217 V CA -1.095 61.178 62.300 -0.045 0.000 0.989 217 V CB 1.622 33.375 31.823 -0.116 0.000 1.040 217 V HN 0.851 nan 8.190 nan 0.000 0.434 218 S N 1.099 116.752 115.700 -0.079 0.000 2.632 218 S HA 0.307 4.755 4.470 -0.037 0.000 0.267 218 S C 1.334 175.873 174.600 -0.101 0.000 1.276 218 S CA 0.392 58.551 58.200 -0.069 0.000 0.998 218 S CB 1.232 64.399 63.200 -0.054 0.000 0.953 218 S HN 1.349 nan 8.310 nan 0.000 0.547 219 S N 0.677 116.333 115.700 -0.073 0.000 2.370 219 S HA -0.165 4.283 4.470 -0.037 0.000 0.226 219 S C 1.579 176.121 174.600 -0.097 0.000 1.033 219 S CA 1.865 60.019 58.200 -0.076 0.000 1.011 219 S CB -0.842 62.332 63.200 -0.043 0.000 0.852 219 S HN 0.800 nan 8.310 nan 0.000 0.457 220 E N 1.075 121.225 120.200 -0.084 0.000 2.110 220 E HA -0.113 4.215 4.350 -0.037 0.000 0.193 220 E C 2.350 178.871 176.600 -0.131 0.000 0.988 220 E CA 1.234 57.584 56.400 -0.084 0.000 0.804 220 E CB -0.254 29.412 29.700 -0.058 0.000 0.745 220 E HN 0.626 nan 8.360 nan 0.000 0.458 221 Q N -0.049 119.648 119.800 -0.172 0.000 2.050 221 Q HA -0.116 4.202 4.340 -0.037 0.000 0.202 221 Q C 2.339 178.045 176.000 -0.490 0.000 0.980 221 Q CA 1.449 57.091 55.803 -0.268 0.000 0.840 221 Q CB -0.257 28.325 28.738 -0.261 0.000 0.898 221 Q HN 0.208 nan 8.270 nan 0.000 0.424 222 V N 0.800 120.408 119.914 -0.511 0.000 2.667 222 V HA -0.164 3.934 4.120 -0.037 0.000 0.252 222 V C 1.929 177.815 176.094 -0.347 0.000 1.065 222 V CA 1.067 62.971 62.300 -0.661 0.000 1.083 222 V CB -0.204 31.363 31.823 -0.426 0.000 0.692 222 V HN 0.331 nan 8.190 nan 0.000 0.468 223 L N -0.404 120.705 121.223 -0.190 0.000 2.131 223 L HA -0.202 4.116 4.340 -0.037 0.000 0.210 223 L C 2.552 179.379 176.870 -0.072 0.000 1.092 223 L CA 1.811 56.599 54.840 -0.087 0.000 0.759 223 L CB -0.481 41.543 42.059 -0.058 0.000 0.903 223 L HN 0.282 nan 8.230 nan 0.000 0.435 224 K N -0.967 119.371 120.400 -0.103 0.000 2.155 224 K HA -0.092 4.205 4.320 -0.037 0.000 0.203 224 K C 1.996 178.591 176.600 -0.008 0.000 1.052 224 K CA 0.874 57.128 56.287 -0.055 0.000 0.948 224 K CB -0.055 32.408 32.500 -0.062 0.000 0.728 224 K HN 0.050 nan 8.250 nan 0.000 0.448 225 F N 1.547 121.268 119.950 -0.382 0.000 2.126 225 F HA -0.137 4.375 4.527 -0.024 0.000 0.299 225 F C 1.859 177.492 175.800 -0.278 0.000 1.096 225 F CA 1.258 58.881 58.000 -0.628 0.000 1.255 225 F CB -0.554 37.617 39.000 -1.381 0.000 0.997 225 F HN -0.053 nan 8.300 nan 0.000 0.479 226 R N 0.118 120.668 120.500 0.083 0.000 2.323 226 R HA -0.041 4.277 4.340 -0.037 0.000 0.198 226 R C 1.612 177.992 176.300 0.133 0.000 0.988 226 R CA 0.401 56.642 56.100 0.234 0.000 1.041 226 R CB -0.191 30.227 30.300 0.197 0.000 0.926 226 R HN 0.290 nan 8.270 nan 0.000 0.476 227 K N 0.327 120.766 120.400 0.066 0.000 2.379 227 K HA 0.120 4.418 4.320 -0.037 0.000 0.194 227 K C 0.507 177.120 176.600 0.022 0.000 1.031 227 K CA 0.051 56.357 56.287 0.031 0.000 1.037 227 K CB 0.270 32.770 32.500 0.001 0.000 0.824 227 K HN 0.071 nan 8.250 nan 0.000 0.516 228 L N 1.531 122.779 121.223 0.041 0.000 2.483 228 L HA -0.038 4.279 4.340 -0.037 0.000 0.277 228 L C 0.113 176.975 176.870 -0.013 0.000 1.248 228 L CA 0.391 55.247 54.840 0.026 0.000 0.825 228 L CB 0.169 42.292 42.059 0.106 0.000 1.096 228 L HN 0.174 nan 8.230 nan 0.000 0.512 229 N N -0.268 118.414 118.700 -0.029 0.000 2.284 229 N HA 0.253 4.971 4.740 -0.037 0.000 0.300 229 N C -0.056 175.443 175.510 -0.018 0.000 1.047 229 N CA -0.700 52.329 53.050 -0.035 0.000 0.821 229 N CB 1.621 40.114 38.487 0.010 0.000 1.337 229 N HN 0.345 nan 8.380 nan 0.000 0.482 230 F N 0.605 120.562 119.950 0.011 0.000 2.206 230 F HA -0.065 4.417 4.527 -0.075 0.000 0.298 230 F C 1.703 177.452 175.800 -0.085 0.000 1.090 230 F CA 0.359 58.328 58.000 -0.051 0.000 1.323 230 F CB -0.286 38.686 39.000 -0.046 0.000 1.028 230 F HN 0.496 nan 8.300 nan 0.000 0.492 231 N N 0.845 119.630 118.700 0.143 0.000 2.399 231 N HA 0.166 4.884 4.740 -0.037 0.000 0.250 231 N C 0.457 175.975 175.510 0.014 0.000 1.272 231 N CA 0.284 53.361 53.050 0.045 0.000 0.928 231 N CB 0.791 39.305 38.487 0.044 0.000 1.158 231 N HN 0.109 nan 8.380 nan 0.000 0.463 232 G N -0.617 108.175 108.800 -0.013 0.000 2.562 232 G HA2 0.101 4.039 3.960 -0.037 0.000 0.275 232 G HA3 0.101 4.039 3.960 -0.037 0.000 0.275 232 G C -0.374 174.519 174.900 -0.012 0.000 1.196 232 G CA -0.581 44.508 45.100 -0.018 0.000 0.908 232 G HN 0.767 nan 8.290 nan 0.000 0.524 233 E N -0.512 119.680 120.200 -0.014 0.000 2.529 233 E HA 0.271 4.598 4.350 -0.037 0.000 0.259 233 E C 1.361 177.954 176.600 -0.011 0.000 0.966 233 E CA 0.985 57.378 56.400 -0.012 0.000 0.937 233 E CB -0.052 29.640 29.700 -0.014 0.000 0.923 233 E HN 1.106 nan 8.360 nan 0.000 0.468 234 G N 3.431 112.226 108.800 -0.008 0.000 2.148 234 G HA2 -0.296 3.642 3.960 -0.037 0.000 0.254 234 G HA3 -0.296 3.642 3.960 -0.037 0.000 0.254 234 G C -0.083 174.813 174.900 -0.007 0.000 0.981 234 G CA 0.553 45.649 45.100 -0.007 0.000 0.670 234 G HN 0.601 nan 8.290 nan 0.000 0.528 235 E N 0.197 120.394 120.200 -0.005 0.000 2.239 235 E HA 0.488 4.816 4.350 -0.037 0.000 0.261 235 E C -2.481 174.122 176.600 0.005 0.000 1.016 235 E CA -2.211 54.186 56.400 -0.004 0.000 0.882 235 E CB 1.024 30.718 29.700 -0.009 0.000 1.190 235 E HN 0.078 nan 8.360 nan 0.000 0.415 236 P HA -0.029 nan 4.420 nan 0.000 0.267 236 P C -0.882 176.436 177.300 0.029 0.000 1.205 236 P CA 0.252 63.362 63.100 0.017 0.000 0.765 236 P CB 0.391 32.101 31.700 0.016 0.000 0.828 237 E N 2.798 123.018 120.200 0.033 0.000 2.324 237 E HA 0.025 4.353 4.350 -0.037 0.000 0.271 237 E C -0.587 176.054 176.600 0.068 0.000 1.028 237 E CA -0.103 56.324 56.400 0.045 0.000 0.890 237 E CB 0.318 30.040 29.700 0.036 0.000 1.004 237 E HN 0.375 nan 8.360 nan 0.000 0.431 238 E N 4.944 125.204 120.200 0.100 0.000 2.267 238 E HA 0.251 4.579 4.350 -0.037 0.000 0.248 238 E C -0.627 176.071 176.600 0.164 0.000 0.899 238 E CA -0.417 56.081 56.400 0.163 0.000 0.764 238 E CB 1.083 30.916 29.700 0.221 0.000 1.227 238 E HN 0.411 nan 8.360 nan 0.000 0.421 239 L N 2.724 124.005 121.223 0.097 0.000 2.514 239 L HA 0.093 4.411 4.340 -0.037 0.000 0.280 239 L C 0.629 177.361 176.870 -0.230 0.000 1.223 239 L CA 0.176 55.016 54.840 -0.000 0.000 0.864 239 L CB 0.321 42.410 42.059 0.049 0.000 1.118 239 L HN 0.602 nan 8.230 nan 0.000 0.494 240 M N 5.876 125.187 119.600 -0.482 0.000 2.557 240 M HA 0.321 4.779 4.480 -0.037 0.000 0.328 240 M C -0.782 175.272 176.300 -0.410 0.000 1.423 240 M CA -0.304 54.294 55.300 -1.171 0.000 1.418 240 M CB -0.150 32.063 32.600 -0.645 0.000 1.381 240 M HN 0.454 nan 8.290 nan 0.000 0.467 241 V N 0.849 120.532 119.914 -0.385 0.000 3.114 241 V HA 0.566 4.664 4.120 -0.037 0.000 0.308 241 V C -0.413 175.658 176.094 -0.037 0.000 1.168 241 V CA -0.946 61.303 62.300 -0.084 0.000 1.015 241 V CB 1.958 33.871 31.823 0.149 0.000 1.050 241 V HN 0.733 nan 8.190 nan 0.000 0.433 242 D N 2.189 122.603 120.400 0.025 0.000 2.699 242 D HA -0.153 4.465 4.640 -0.037 0.000 0.239 242 D C 0.266 176.392 176.300 -0.290 0.000 1.136 242 D CA 1.370 55.426 54.000 0.093 0.000 0.668 242 D CB -0.901 39.960 40.800 0.102 0.000 1.060 242 D HN 1.072 nan 8.370 nan 0.000 0.429 243 N N 0.314 118.763 118.700 -0.417 0.000 2.802 243 N HA 0.052 4.769 4.740 -0.037 0.000 0.288 243 N C -0.083 175.111 175.510 -0.527 0.000 1.268 243 N CA -0.576 51.832 53.050 -1.071 0.000 1.035 243 N CB -0.432 37.614 38.487 -0.736 0.000 1.353 243 N HN 0.439 nan 8.380 nan 0.000 0.522 244 W N -0.488 120.665 121.300 -0.245 0.000 2.736 244 W HA 0.540 5.177 4.660 -0.038 0.000 0.335 244 W C -0.474 176.195 176.519 0.249 0.000 1.059 244 W CA -1.111 56.294 57.345 0.099 0.000 1.226 244 W CB 0.718 30.226 29.460 0.079 0.000 1.416 244 W HN -0.146 nan 8.180 nan 0.000 0.505 245 R N 4.253 125.013 120.500 0.434 0.000 2.357 245 R HA 0.366 4.684 4.340 -0.037 0.000 0.296 245 R C -2.048 174.420 176.300 0.280 0.000 1.052 245 R CA -1.395 54.840 56.100 0.226 0.000 0.988 245 R CB 1.268 31.718 30.300 0.250 0.000 1.025 245 R HN 0.195 nan 8.270 nan 0.000 0.469 246 P HA 0.081 nan 4.420 nan 0.000 0.274 246 P C -1.010 176.342 177.300 0.087 0.000 1.256 246 P CA -0.360 62.895 63.100 0.260 0.000 0.795 246 P CB 0.592 32.383 31.700 0.151 0.000 1.038 247 A N 1.655 124.509 122.820 0.055 0.000 2.498 247 A HA 0.132 4.430 4.320 -0.037 0.000 0.239 247 A C 0.485 178.047 177.584 -0.036 0.000 1.068 247 A CA 0.197 52.215 52.037 -0.033 0.000 0.766 247 A CB -0.439 18.535 19.000 -0.043 0.000 1.003 247 A HN 0.435 nan 8.150 nan 0.000 0.497 248 Q N 0.791 120.558 119.800 -0.055 0.000 2.241 248 Q HA 0.480 4.798 4.340 -0.037 0.000 0.262 248 Q C -2.523 173.452 176.000 -0.043 0.000 1.014 248 Q CA -2.094 53.687 55.803 -0.037 0.000 0.885 248 Q CB 0.206 28.936 28.738 -0.014 0.000 1.311 248 Q HN 0.474 nan 8.270 nan 0.000 0.461 249 P HA -0.002 nan 4.420 nan 0.000 0.268 249 P C 0.497 177.780 177.300 -0.028 0.000 1.204 249 P CA -0.103 62.979 63.100 -0.030 0.000 0.768 249 P CB 0.484 32.172 31.700 -0.020 0.000 0.842 250 L N 3.808 125.005 121.223 -0.043 0.000 2.156 250 L HA -0.089 4.229 4.340 -0.037 0.000 0.208 250 L C 0.975 177.842 176.870 -0.005 0.000 1.095 250 L CA 1.548 56.361 54.840 -0.046 0.000 0.770 250 L CB -0.752 41.265 42.059 -0.070 0.000 0.914 250 L HN 0.432 nan 8.230 nan 0.000 0.439 251 K N -1.208 119.191 120.400 -0.002 0.000 1.898 251 K HA -0.355 3.943 4.320 -0.037 0.000 0.256 251 K C 0.244 176.855 176.600 0.019 0.000 1.652 251 K CA 1.484 57.779 56.287 0.013 0.000 0.589 251 K CB -1.298 31.216 32.500 0.023 0.000 0.785 251 K HN 0.294 nan 8.250 nan 0.000 0.824 252 N N 2.156 120.875 118.700 0.031 0.000 3.331 252 N HA 0.115 4.833 4.740 -0.037 0.000 0.303 252 N C -1.173 174.366 175.510 0.049 0.000 1.326 252 N CA 0.100 53.170 53.050 0.033 0.000 1.207 252 N CB 0.090 38.596 38.487 0.032 0.000 1.477 252 N HN 0.233 nan 8.380 nan 0.000 0.541 253 R N 0.302 120.831 120.500 0.049 0.000 2.795 253 R HA 0.416 4.734 4.340 -0.037 0.000 0.275 253 R C -0.766 175.567 176.300 0.054 0.000 0.981 253 R CA -0.784 55.361 56.100 0.074 0.000 0.917 253 R CB 2.000 32.370 30.300 0.117 0.000 1.202 253 R HN 0.318 nan 8.270 nan 0.000 0.469 254 Q N 1.604 121.451 119.800 0.077 0.000 2.337 254 Q HA 0.468 4.786 4.340 -0.037 0.000 0.266 254 Q C -0.708 175.355 176.000 0.105 0.000 1.023 254 Q CA -0.663 55.179 55.803 0.064 0.000 0.829 254 Q CB 2.729 31.499 28.738 0.054 0.000 1.306 254 Q HN 0.411 nan 8.270 nan 0.000 0.449 255 I N 2.553 123.172 120.570 0.082 0.000 2.342 255 I HA 0.274 4.422 4.170 -0.037 0.000 0.291 255 I C -0.120 176.089 176.117 0.153 0.000 1.010 255 I CA -0.378 61.007 61.300 0.141 0.000 1.308 255 I CB 0.794 38.817 38.000 0.039 0.000 1.400 255 I HN 0.314 nan 8.210 nan 0.000 0.488 256 K N 5.055 125.573 120.400 0.197 0.000 2.164 256 K HA 0.761 5.058 4.320 -0.037 0.000 0.258 256 K C -0.629 176.058 176.600 0.144 0.000 0.951 256 K CA -0.682 55.677 56.287 0.120 0.000 0.844 256 K CB 2.217 34.759 32.500 0.069 0.000 1.099 256 K HN 0.669 nan 8.250 nan 0.000 0.435 257 A N 0.791 123.594 122.820 -0.028 0.000 2.324 257 A HA 0.269 4.567 4.320 -0.037 0.000 0.330 257 A C 0.770 178.112 177.584 -0.404 0.000 1.165 257 A CA -0.590 51.260 52.037 -0.313 0.000 0.813 257 A CB 0.931 19.507 19.000 -0.707 0.000 1.197 257 A HN 0.791 nan 8.150 nan 0.000 0.484 258 S N 0.670 116.021 115.700 -0.583 0.000 2.558 258 S HA 0.250 4.698 4.470 -0.037 0.000 0.217 258 S C 0.159 174.742 174.600 -0.029 0.000 0.975 258 S CA 0.286 58.214 58.200 -0.454 0.000 0.912 258 S CB -0.723 61.830 63.200 -1.079 0.000 0.776 258 S HN 1.021 nan 8.310 nan 0.000 0.526 259 F N -0.671 119.237 119.950 -0.071 0.000 2.593 259 F HA 0.928 5.433 4.527 -0.037 0.000 0.320 259 F C -0.259 175.408 175.800 -0.221 0.000 1.060 259 F CA -1.757 56.149 58.000 -0.158 0.000 0.940 259 F CB 0.823 39.687 39.000 -0.227 0.000 1.268 259 F HN -0.316 nan 8.300 nan 0.000 0.475 260 K N 0.000 120.226 120.400 -0.290 0.000 2.780 260 K HA 0.000 4.298 4.320 -0.037 0.000 0.191 260 K CA 0.000 56.070 56.287 -0.362 0.000 0.838 260 K CB 0.000 32.229 32.500 -0.451 0.000 1.064 260 K HN 0.000 nan 8.250 nan 0.000 0.543