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 2fk0_1_N DATA FIRST_RESID 1 DATA SEQUENCE GLFGAIAGFI EGGWQGMVDG WYGYHHSNEQ GSGYAADKES TQKAIDGVTN DATA SEQUENCE KVNSIIDKMN TQFEAVGREF NNLERRIENL NKKMEDGFLD VWTYNAELLV DATA SEQUENCE LMENERTLDF HDSNVKNLYD KVRLQLRDNA KELGNGCFEF YHKcDNEcME DATA SEQUENCE SVRNGTYDYP QYSEEARLKR EEISS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.634 3.960 -0.543 0.000 0.244 1 G C 0.000 174.914 174.900 0.024 0.000 0.946 1 G CA 0.000 45.132 45.100 0.053 0.000 0.502 2 L N 0.976 122.186 121.223 -0.023 0.000 2.151 2 L HA -0.180 3.834 4.340 -0.543 0.000 0.215 2 L C 1.988 178.577 176.870 -0.468 0.000 1.084 2 L CA 1.796 56.467 54.840 -0.281 0.000 0.764 2 L CB -0.157 41.629 42.059 -0.456 0.000 0.891 2 L HN 0.624 nan 8.230 nan 0.000 0.435 3 F N -1.534 118.421 119.950 0.008 0.000 2.678 3 F HA 0.280 4.481 4.527 -0.544 0.000 0.305 3 F C 1.670 177.473 175.800 0.003 0.000 1.090 3 F CA 0.519 58.521 58.000 0.003 0.000 1.272 3 F CB 0.237 39.240 39.000 0.006 0.000 1.060 3 F HN 0.076 nan 8.300 nan 0.000 0.576 4 G N 0.496 109.377 108.800 0.136 0.000 2.143 4 G HA2 -0.258 3.376 3.960 -0.543 0.000 0.248 4 G HA3 -0.258 3.376 3.960 -0.543 0.000 0.248 4 G C 0.936 175.981 174.900 0.242 0.000 0.991 4 G CA 0.450 45.611 45.100 0.101 0.000 0.689 4 G HN 0.579 nan 8.290 nan 0.000 0.522 5 A N -0.345 122.643 122.820 0.280 0.000 1.997 5 A HA 0.647 4.642 4.320 -0.543 0.000 0.214 5 A C 2.214 179.831 177.584 0.055 0.000 1.458 5 A CA 1.109 53.346 52.037 0.333 0.000 0.692 5 A CB -0.235 18.928 19.000 0.273 0.000 1.145 5 A HN 0.473 nan 8.150 nan 0.000 0.515 6 I N 0.254 120.840 120.570 0.027 0.000 2.058 6 I HA -0.323 3.521 4.170 -0.543 0.000 0.235 6 I C 2.996 179.086 176.117 -0.045 0.000 1.053 6 I CA 1.574 62.848 61.300 -0.043 0.000 1.313 6 I CB -0.394 37.598 38.000 -0.013 0.000 1.039 6 I HN 0.389 nan 8.210 nan 0.000 0.396 7 A N 0.414 123.235 122.820 0.002 0.000 1.930 7 A HA -0.047 3.947 4.320 -0.543 0.000 0.217 7 A C 2.093 179.685 177.584 0.012 0.000 1.175 7 A CA 1.790 53.826 52.037 -0.001 0.000 0.627 7 A CB -1.230 17.776 19.000 0.012 0.000 0.815 7 A HN 0.525 nan 8.150 nan 0.000 0.443 8 G N -0.464 108.372 108.800 0.059 0.000 2.586 8 G HA2 0.162 3.796 3.960 -0.543 0.000 0.199 8 G HA3 0.162 3.796 3.960 -0.543 0.000 0.199 8 G C 1.089 176.072 174.900 0.139 0.000 1.614 8 G CA 0.697 45.861 45.100 0.106 0.000 0.921 8 G HN 0.715 nan 8.290 nan 0.000 0.428 9 F N 0.483 120.380 119.950 -0.089 0.000 2.512 9 F HA 0.409 4.610 4.527 -0.543 0.000 0.296 9 F C 1.073 176.816 175.800 -0.096 0.000 1.110 9 F CA -0.740 57.199 58.000 -0.102 0.000 1.446 9 F CB -0.409 38.502 39.000 -0.149 0.000 1.092 9 F HN -0.021 nan 8.300 nan 0.000 0.554 10 I N 2.159 122.395 120.570 -0.557 0.000 2.325 10 I HA 0.176 4.021 4.170 -0.543 0.000 0.285 10 I C -0.483 175.461 176.117 -0.288 0.000 1.128 10 I CA -0.252 60.743 61.300 -0.508 0.000 1.261 10 I CB -0.355 37.265 38.000 -0.634 0.000 1.529 10 I HN 0.015 nan 8.210 nan 0.000 0.557 11 E N 4.306 124.407 120.200 -0.166 0.000 2.292 11 E HA 0.413 4.437 4.350 -0.543 0.000 0.265 11 E C 0.596 177.118 176.600 -0.130 0.000 1.093 11 E CA -0.043 56.291 56.400 -0.109 0.000 0.922 11 E CB 0.528 30.202 29.700 -0.043 0.000 1.001 11 E HN 0.731 nan 8.360 nan 0.000 0.444 12 G N 2.097 110.797 108.800 -0.167 0.000 3.055 12 G HA2 0.043 3.677 3.960 -0.543 0.000 0.686 12 G HA3 0.043 3.677 3.960 -0.543 0.000 0.686 12 G C -0.141 174.518 174.900 -0.402 0.000 1.087 12 G CA -0.765 44.223 45.100 -0.188 0.000 0.779 12 G HN 0.679 nan 8.290 nan 0.000 0.599 13 G N 0.641 109.218 108.800 -0.371 0.000 2.370 13 G HA2 0.617 4.251 3.960 -0.543 0.000 0.317 13 G HA3 0.617 4.251 3.960 -0.543 0.000 0.317 13 G C 0.314 175.008 174.900 -0.343 0.000 1.162 13 G CA -0.691 44.083 45.100 -0.544 0.000 0.922 13 G HN 0.950 nan 8.290 nan 0.000 0.454 14 W N 2.004 123.281 121.300 -0.038 0.000 2.385 14 W HA 0.181 4.516 4.660 -0.542 0.000 0.336 14 W C 1.544 177.958 176.519 -0.176 0.000 1.351 14 W CA -0.636 56.664 57.345 -0.074 0.000 1.295 14 W CB 0.574 30.019 29.460 -0.025 0.000 1.239 14 W HN 0.617 nan 8.180 nan 0.000 0.565 15 Q N 3.574 123.409 119.800 0.058 0.000 2.096 15 Q HA -0.122 3.892 4.340 -0.543 0.000 0.204 15 Q C 2.257 178.162 176.000 -0.158 0.000 0.982 15 Q CA 2.480 58.257 55.803 -0.044 0.000 0.850 15 Q CB -0.548 28.180 28.738 -0.016 0.000 0.901 15 Q HN 0.739 nan 8.270 nan 0.000 0.422 16 G N 0.521 109.146 108.800 -0.291 0.000 2.771 16 G HA2 -0.292 3.342 3.960 -0.543 0.000 0.214 16 G HA3 -0.292 3.342 3.960 -0.543 0.000 0.214 16 G C 0.590 174.950 174.900 -0.900 0.000 1.331 16 G CA 0.495 45.126 45.100 -0.783 0.000 0.812 16 G HN 0.452 nan 8.290 nan 0.000 0.628 17 M N 0.781 119.654 119.600 -1.213 0.000 2.274 17 M HA 0.101 4.256 4.480 -0.543 0.000 0.377 17 M C 0.579 176.752 176.300 -0.212 0.000 1.428 17 M CA 0.397 55.399 55.300 -0.496 0.000 0.907 17 M CB 0.915 33.517 32.600 0.004 0.000 1.974 17 M HN 0.089 nan 8.290 nan 0.000 0.479 18 V N 3.671 123.506 119.914 -0.131 0.000 3.368 18 V HA -0.017 3.777 4.120 -0.543 0.000 0.255 18 V C 1.101 177.162 176.094 -0.054 0.000 1.466 18 V CA 0.551 62.798 62.300 -0.088 0.000 1.095 18 V CB 0.607 32.374 31.823 -0.093 0.000 0.899 18 V HN 0.870 nan 8.190 nan 0.000 0.440 19 D N 0.749 121.124 120.400 -0.043 0.000 2.289 19 D HA 0.143 4.457 4.640 -0.543 0.000 0.207 19 D C 0.964 177.208 176.300 -0.093 0.000 0.966 19 D CA 1.250 55.221 54.000 -0.050 0.000 0.868 19 D CB 0.868 41.657 40.800 -0.019 0.000 0.943 19 D HN 0.509 nan 8.370 nan 0.000 0.514 20 G N -0.957 107.788 108.800 -0.091 0.000 3.135 20 G HA2 0.292 3.926 3.960 -0.543 0.000 0.278 20 G HA3 0.292 3.926 3.960 -0.543 0.000 0.278 20 G C -0.867 173.969 174.900 -0.107 0.000 1.302 20 G CA -0.520 44.480 45.100 -0.167 0.000 0.880 20 G HN -0.029 nan 8.290 nan 0.000 0.574 21 W N -0.538 120.516 121.300 -0.410 0.000 2.993 21 W HA 0.415 4.749 4.660 -0.544 0.000 0.290 21 W C -0.389 175.673 176.519 -0.762 0.000 1.203 21 W CA -0.455 56.488 57.345 -0.670 0.000 1.582 21 W CB -0.276 28.620 29.460 -0.939 0.000 1.033 21 W HN 0.340 nan 8.180 nan 0.000 0.594 22 Y N -0.875 119.483 120.300 0.097 0.000 2.615 22 Y HA 0.790 5.014 4.550 -0.544 0.000 0.341 22 Y C 0.666 176.504 175.900 -0.103 0.000 1.089 22 Y CA -0.934 57.159 58.100 -0.012 0.000 1.049 22 Y CB 1.212 39.661 38.460 -0.020 0.000 1.296 22 Y HN -0.134 nan 8.280 nan 0.000 0.470 23 G N 0.032 108.825 108.800 -0.013 0.000 2.404 23 G HA2 0.401 4.035 3.960 -0.543 0.000 0.253 23 G HA3 0.401 4.035 3.960 -0.543 0.000 0.253 23 G C -2.503 172.207 174.900 -0.316 0.000 1.253 23 G CA -0.967 43.865 45.100 -0.447 0.000 0.917 23 G HN 0.607 nan 8.290 nan 0.000 0.480 24 Y N -0.811 119.681 120.300 0.320 0.000 2.504 24 Y HA 0.736 4.960 4.550 -0.543 0.000 0.344 24 Y C -0.602 175.416 175.900 0.197 0.000 1.023 24 Y CA -1.246 57.027 58.100 0.289 0.000 1.020 24 Y CB 1.947 40.505 38.460 0.164 0.000 1.282 24 Y HN 0.757 nan 8.280 nan 0.000 0.454 25 H N 2.658 121.763 119.070 0.059 0.000 2.691 25 H HA 0.350 4.580 4.556 -0.543 0.000 0.281 25 H C -0.342 174.785 175.328 -0.335 0.000 1.121 25 H CA -1.324 54.481 56.048 -0.405 0.000 1.254 25 H CB -0.203 29.001 29.762 -0.930 0.000 1.390 25 H HN 0.848 nan 8.280 nan 0.000 0.491 26 H N 1.422 120.268 119.070 -0.374 0.000 2.548 26 H HA 0.522 4.752 4.556 -0.543 0.000 0.366 26 H C -0.453 174.479 175.328 -0.659 0.000 1.433 26 H CA -0.409 55.356 56.048 -0.471 0.000 1.443 26 H CB 0.691 30.249 29.762 -0.339 0.000 1.594 26 H HN 0.419 nan 8.280 nan 0.000 0.608 27 S N -0.153 115.423 115.700 -0.206 0.000 2.385 27 S HA 0.223 4.367 4.470 -0.543 0.000 0.191 27 S C -0.684 173.872 174.600 -0.074 0.000 1.196 27 S CA -0.642 57.456 58.200 -0.170 0.000 1.178 27 S CB -0.847 62.186 63.200 -0.278 0.000 1.258 27 S HN 1.078 nan 8.310 nan 0.000 0.430 28 N N 2.170 120.881 118.700 0.018 0.000 2.592 28 N HA 0.427 4.841 4.740 -0.543 0.000 0.290 28 N C 0.451 175.923 175.510 -0.064 0.000 1.364 28 N CA -0.754 52.231 53.050 -0.107 0.000 0.878 28 N CB 0.405 38.736 38.487 -0.259 0.000 1.104 28 N HN 0.412 nan 8.380 nan 0.000 0.485 29 E N -1.789 118.370 120.200 -0.068 0.000 2.562 29 E HA 0.084 4.108 4.350 -0.543 0.000 0.214 29 E C 0.924 177.506 176.600 -0.030 0.000 0.979 29 E CA -0.038 56.337 56.400 -0.040 0.000 1.002 29 E CB 0.597 30.276 29.700 -0.035 0.000 1.048 29 E HN 0.472 nan 8.360 nan 0.000 0.488 30 Q N -0.348 119.434 119.800 -0.030 0.000 2.226 30 Q HA 0.173 4.187 4.340 -0.543 0.000 0.199 30 Q C 0.963 176.967 176.000 0.007 0.000 0.945 30 Q CA 1.046 56.843 55.803 -0.010 0.000 0.861 30 Q CB 0.941 29.674 28.738 -0.008 0.000 0.953 30 Q HN 0.253 nan 8.270 nan 0.000 0.490 31 G N -0.959 107.856 108.800 0.025 0.000 2.649 31 G HA2 0.321 3.956 3.960 -0.543 0.000 0.078 31 G HA3 0.321 3.956 3.960 -0.543 0.000 0.078 31 G C -1.361 173.557 174.900 0.030 0.000 1.110 31 G CA -0.020 45.092 45.100 0.021 0.000 1.269 31 G HN 0.395 nan 8.290 nan 0.000 0.581 32 S N -0.913 114.780 115.700 -0.011 0.000 2.582 32 S HA 0.661 4.805 4.470 -0.543 0.000 0.296 32 S C -0.621 173.770 174.600 -0.347 0.000 1.118 32 S CA 0.394 58.468 58.200 -0.210 0.000 0.947 32 S CB 1.113 64.186 63.200 -0.212 0.000 1.131 32 S HN 2.108 nan 8.310 nan 0.000 0.453 33 G N 1.905 110.233 108.800 -0.786 0.000 2.638 33 G HA2 0.618 4.252 3.960 -0.543 0.000 0.302 33 G HA3 0.618 4.252 3.960 -0.543 0.000 0.302 33 G C -1.351 173.299 174.900 -0.417 0.000 1.365 33 G CA -0.776 44.057 45.100 -0.445 0.000 0.987 33 G HN 0.606 nan 8.290 nan 0.000 0.495 34 Y N 0.428 120.668 120.300 -0.099 0.000 2.425 34 Y HA 0.380 4.605 4.550 -0.543 0.000 0.331 34 Y C 0.890 176.822 175.900 0.053 0.000 1.157 34 Y CA 0.383 58.466 58.100 -0.028 0.000 1.372 34 Y CB 1.429 39.853 38.460 -0.058 0.000 1.253 34 Y HN 0.628 nan 8.280 nan 0.000 0.536 35 A N 2.784 125.778 122.820 0.291 0.000 2.483 35 A HA 0.719 4.713 4.320 -0.543 0.000 0.308 35 A C -0.321 177.364 177.584 0.169 0.000 1.291 35 A CA -0.690 51.516 52.037 0.282 0.000 0.774 35 A CB -0.209 19.049 19.000 0.430 0.000 1.134 35 A HN 0.843 nan 8.150 nan 0.000 0.471 36 A N 2.242 125.124 122.820 0.104 0.000 2.492 36 A HA 0.401 4.395 4.320 -0.543 0.000 0.254 36 A C 0.222 177.816 177.584 0.017 0.000 1.091 36 A CA 0.069 52.119 52.037 0.021 0.000 0.768 36 A CB -0.120 18.887 19.000 0.011 0.000 1.028 36 A HN 0.782 nan 8.150 nan 0.000 0.498 37 D N 2.495 122.861 120.400 -0.057 0.000 2.508 37 D HA 0.091 4.406 4.640 -0.543 0.000 0.224 37 D C 0.781 177.112 176.300 0.051 0.000 1.171 37 D CA 0.024 54.037 54.000 0.022 0.000 1.006 37 D CB 0.015 40.806 40.800 -0.015 0.000 1.073 37 D HN 0.490 nan 8.370 nan 0.000 0.513 38 K N 1.738 122.163 120.400 0.041 0.000 2.678 38 K HA -0.134 3.860 4.320 -0.543 0.000 0.194 38 K C 0.629 177.241 176.600 0.020 0.000 1.031 38 K CA 0.767 57.059 56.287 0.009 0.000 0.961 38 K CB 0.244 32.748 32.500 0.006 0.000 0.793 38 K HN 0.607 nan 8.250 nan 0.000 0.492 39 E N -0.544 119.690 120.200 0.057 0.000 2.279 39 E HA -0.047 3.977 4.350 -0.543 0.000 0.199 39 E C 1.965 178.618 176.600 0.089 0.000 0.893 39 E CA 0.556 56.995 56.400 0.066 0.000 0.978 39 E CB 0.213 29.957 29.700 0.074 0.000 0.964 39 E HN 0.204 nan 8.360 nan 0.000 0.486 40 S N 1.143 116.917 115.700 0.125 0.000 2.357 40 S HA -0.137 4.007 4.470 -0.543 0.000 0.221 40 S C 2.174 176.942 174.600 0.281 0.000 1.031 40 S CA 1.387 59.691 58.200 0.173 0.000 0.982 40 S CB -0.841 62.441 63.200 0.137 0.000 0.853 40 S HN 0.046 nan 8.310 nan 0.000 0.458 41 T N 2.187 116.905 114.554 0.273 0.000 2.656 41 T HA -0.255 3.770 4.350 -0.543 0.000 0.262 41 T C 2.038 176.719 174.700 -0.032 0.000 1.070 41 T CA 2.217 64.348 62.100 0.052 0.000 1.160 41 T CB -0.564 68.248 68.868 -0.094 0.000 0.855 41 T HN 0.429 nan 8.240 nan 0.000 0.456 42 Q N -0.136 119.659 119.800 -0.008 0.000 2.083 42 Q HA 0.028 4.042 4.340 -0.543 0.000 0.198 42 Q C 2.418 178.449 176.000 0.052 0.000 0.969 42 Q CA 1.051 56.840 55.803 -0.023 0.000 0.838 42 Q CB -0.287 28.440 28.738 -0.018 0.000 0.900 42 Q HN 0.288 nan 8.270 nan 0.000 0.436 43 K N 0.754 121.219 120.400 0.109 0.000 2.360 43 K HA -0.036 3.958 4.320 -0.543 0.000 0.201 43 K C 1.612 178.372 176.600 0.267 0.000 1.046 43 K CA 0.918 57.296 56.287 0.153 0.000 0.945 43 K CB -0.222 32.364 32.500 0.144 0.000 0.750 43 K HN 0.205 nan 8.250 nan 0.000 0.464 44 A N 0.372 123.397 122.820 0.341 0.000 1.843 44 A HA -0.011 3.983 4.320 -0.543 0.000 0.213 44 A C 2.031 179.841 177.584 0.376 0.000 1.239 44 A CA 1.035 53.408 52.037 0.561 0.000 0.606 44 A CB -0.734 18.742 19.000 0.793 0.000 0.903 44 A HN 0.183 nan 8.150 nan 0.000 0.455 45 I N 0.606 121.236 120.570 0.101 0.000 2.141 45 I HA -0.413 3.431 4.170 -0.543 0.000 0.243 45 I C 1.968 178.116 176.117 0.052 0.000 1.035 45 I CA 2.076 63.334 61.300 -0.071 0.000 1.302 45 I CB -0.586 37.245 38.000 -0.281 0.000 1.006 45 I HN 0.338 nan 8.210 nan 0.000 0.413 46 D N 0.611 121.038 120.400 0.044 0.000 2.097 46 D HA -0.127 4.187 4.640 -0.543 0.000 0.195 46 D C 2.189 178.512 176.300 0.037 0.000 0.989 46 D CA 1.595 55.616 54.000 0.034 0.000 0.827 46 D CB -0.725 40.093 40.800 0.030 0.000 0.966 46 D HN 0.455 nan 8.370 nan 0.000 0.456 47 G N 0.365 109.200 108.800 0.059 0.000 2.422 47 G HA2 -0.177 3.457 3.960 -0.543 0.000 0.218 47 G HA3 -0.177 3.457 3.960 -0.543 0.000 0.218 47 G C 1.811 176.644 174.900 -0.112 0.000 1.146 47 G CA 0.521 45.590 45.100 -0.052 0.000 0.769 47 G HN 0.232 nan 8.290 nan 0.000 0.547 48 V N 0.821 120.735 119.914 0.001 0.000 2.302 48 V HA -0.124 3.670 4.120 -0.543 0.000 0.243 48 V C 3.157 179.272 176.094 0.035 0.000 1.036 48 V CA 2.301 64.615 62.300 0.023 0.000 1.020 48 V CB -0.685 31.253 31.823 0.192 0.000 0.657 48 V HN 0.394 nan 8.190 nan 0.000 0.453 49 T N 0.291 114.882 114.554 0.062 0.000 2.760 49 T HA -0.242 3.782 4.350 -0.543 0.000 0.269 49 T C 1.829 176.532 174.700 0.006 0.000 1.047 49 T CA 1.749 63.870 62.100 0.036 0.000 1.139 49 T CB -0.380 68.505 68.868 0.028 0.000 0.855 49 T HN 0.363 nan 8.240 nan 0.000 0.471 50 N N 0.579 119.273 118.700 -0.011 0.000 2.250 50 N HA -0.016 4.398 4.740 -0.543 0.000 0.181 50 N C 1.880 177.366 175.510 -0.039 0.000 1.017 50 N CA 0.820 53.855 53.050 -0.026 0.000 0.866 50 N CB -0.099 38.368 38.487 -0.033 0.000 0.985 50 N HN 0.469 nan 8.380 nan 0.000 0.429 51 K N 0.892 121.257 120.400 -0.058 0.000 1.978 51 K HA -0.105 3.889 4.320 -0.543 0.000 0.214 51 K C 1.924 178.506 176.600 -0.030 0.000 1.049 51 K CA 1.452 57.703 56.287 -0.060 0.000 0.939 51 K CB -0.173 32.275 32.500 -0.087 0.000 0.721 51 K HN -0.138 nan 8.250 nan 0.000 0.441 52 V N 2.473 122.377 119.914 -0.016 0.000 2.231 52 V HA -0.342 3.453 4.120 -0.543 0.000 0.248 52 V C 2.124 178.214 176.094 -0.007 0.000 1.054 52 V CA 2.249 64.546 62.300 -0.005 0.000 1.015 52 V CB -0.903 30.926 31.823 0.010 0.000 0.638 52 V HN 0.448 nan 8.190 nan 0.000 0.444 53 N N 1.044 119.739 118.700 -0.007 0.000 2.060 53 N HA -0.217 4.197 4.740 -0.543 0.000 0.195 53 N C 2.154 177.657 175.510 -0.012 0.000 1.028 53 N CA 2.262 55.306 53.050 -0.009 0.000 0.861 53 N CB -0.720 37.761 38.487 -0.009 0.000 1.029 53 N HN 0.714 nan 8.380 nan 0.000 0.428 54 S N 1.205 116.897 115.700 -0.014 0.000 2.359 54 S HA -0.073 4.071 4.470 -0.543 0.000 0.224 54 S C 2.159 176.755 174.600 -0.008 0.000 1.035 54 S CA 0.739 58.931 58.200 -0.013 0.000 1.018 54 S CB -0.811 62.379 63.200 -0.017 0.000 0.876 54 S HN 0.286 nan 8.310 nan 0.000 0.448 55 I N 1.394 121.960 120.570 -0.007 0.000 2.236 55 I HA -0.203 3.641 4.170 -0.543 0.000 0.249 55 I C 2.240 178.356 176.117 -0.002 0.000 1.102 55 I CA 1.681 62.982 61.300 0.001 0.000 1.365 55 I CB -0.320 37.681 38.000 0.001 0.000 1.051 55 I HN 0.389 nan 8.210 nan 0.000 0.420 56 I N -0.347 120.216 120.570 -0.011 0.000 2.731 56 I HA -0.145 3.699 4.170 -0.543 0.000 0.260 56 I C 1.723 177.824 176.117 -0.027 0.000 1.138 56 I CA 0.690 61.977 61.300 -0.022 0.000 1.461 56 I CB -0.417 37.570 38.000 -0.021 0.000 1.128 56 I HN 0.128 nan 8.210 nan 0.000 0.438 57 D N 1.244 121.632 120.400 -0.021 0.000 2.183 57 D HA -0.102 4.212 4.640 -0.543 0.000 0.203 57 D C 1.967 178.252 176.300 -0.025 0.000 0.969 57 D CA 0.888 54.874 54.000 -0.024 0.000 0.842 57 D CB -0.122 40.667 40.800 -0.019 0.000 0.957 57 D HN 0.101 nan 8.370 nan 0.000 0.484 58 K N 0.074 120.465 120.400 -0.015 0.000 2.432 58 K HA 0.103 4.097 4.320 -0.543 0.000 0.196 58 K C 1.754 178.350 176.600 -0.008 0.000 1.038 58 K CA 0.000 56.283 56.287 -0.008 0.000 0.986 58 K CB 0.000 32.504 32.500 0.007 0.000 0.782 58 K HN 0.168 nan 8.250 nan 0.000 0.485 59 M N 0.810 120.397 119.600 -0.021 0.000 2.229 59 M HA -0.096 4.058 4.480 -0.543 0.000 0.264 59 M C 0.953 177.206 176.300 -0.079 0.000 1.063 59 M CA 0.928 56.198 55.300 -0.049 0.000 1.114 59 M CB -1.000 31.544 32.600 -0.092 0.000 1.387 59 M HN 0.023 nan 8.290 nan 0.000 0.420 60 N N 0.389 119.047 118.700 -0.070 0.000 2.567 60 N HA -0.114 4.300 4.740 -0.543 0.000 0.198 60 N C -0.235 175.205 175.510 -0.117 0.000 1.054 60 N CA 0.836 53.838 53.050 -0.080 0.000 0.924 60 N CB -0.283 38.170 38.487 -0.058 0.000 0.945 60 N HN 0.225 nan 8.380 nan 0.000 0.452 61 T N 1.473 115.939 114.554 -0.147 0.000 2.997 61 T HA 0.286 4.310 4.350 -0.543 0.000 0.311 61 T C -0.440 174.096 174.700 -0.275 0.000 1.079 61 T CA -0.543 61.397 62.100 -0.266 0.000 0.982 61 T CB 0.415 69.106 68.868 -0.296 0.000 1.032 61 T HN 0.163 nan 8.240 nan 0.000 0.581 62 Q N 2.645 122.296 119.800 -0.249 0.000 2.416 62 Q HA 0.833 4.847 4.340 -0.543 0.000 0.281 62 Q C -0.926 175.084 176.000 0.016 0.000 1.067 62 Q CA -1.143 54.565 55.803 -0.159 0.000 0.809 62 Q CB 1.547 30.230 28.738 -0.092 0.000 1.418 62 Q HN 0.376 nan 8.270 nan 0.000 0.411 63 F N -2.432 117.483 119.950 -0.059 0.000 2.869 63 F HA 0.650 4.840 4.527 -0.560 0.000 0.325 63 F C -0.139 175.633 175.800 -0.046 0.000 1.184 63 F CA -1.833 56.140 58.000 -0.045 0.000 0.951 63 F CB 0.191 39.173 39.000 -0.030 0.000 1.421 63 F HN 0.598 nan 8.300 nan 0.000 0.501 64 E N 0.983 121.220 120.200 0.061 0.000 2.442 64 E HA 0.429 4.453 4.350 -0.543 0.000 0.262 64 E C -0.377 176.143 176.600 -0.132 0.000 1.004 64 E CA 0.731 57.104 56.400 -0.045 0.000 0.928 64 E CB 1.074 30.743 29.700 -0.051 0.000 0.937 64 E HN 0.927 nan 8.360 nan 0.000 0.446 65 A N 2.933 125.702 122.820 -0.086 0.000 3.742 65 A HA 0.712 4.706 4.320 -0.543 0.000 0.282 65 A C -0.714 176.834 177.584 -0.060 0.000 1.117 65 A CA 0.096 52.077 52.037 -0.093 0.000 0.624 65 A CB 0.789 19.734 19.000 -0.091 0.000 1.548 65 A HN 0.644 nan 8.150 nan 0.000 0.723 66 V N -3.517 116.370 119.914 -0.045 0.000 3.226 66 V HA 0.907 4.701 4.120 -0.543 0.000 0.304 66 V C 0.365 176.447 176.094 -0.019 0.000 1.336 66 V CA 0.336 62.614 62.300 -0.036 0.000 1.066 66 V CB 1.089 32.883 31.823 -0.048 0.000 1.087 66 V HN 1.909 nan 8.190 nan 0.000 0.451 67 G N 0.673 109.458 108.800 -0.025 0.000 3.286 67 G HA2 0.633 4.267 3.960 -0.543 0.000 0.173 67 G HA3 0.633 4.267 3.960 -0.543 0.000 0.173 67 G C -0.039 174.846 174.900 -0.024 0.000 1.704 67 G CA -0.039 45.051 45.100 -0.017 0.000 1.041 67 G HN 1.459 nan 8.290 nan 0.000 0.561 68 R N -0.612 119.863 120.500 -0.040 0.000 2.512 68 R HA 0.529 4.543 4.340 -0.543 0.000 0.291 68 R C -1.248 174.992 176.300 -0.100 0.000 1.097 68 R CA -0.455 55.616 56.100 -0.047 0.000 0.940 68 R CB 1.723 32.032 30.300 0.015 0.000 1.198 68 R HN 0.354 nan 8.270 nan 0.000 0.429 69 E N 2.449 122.502 120.200 -0.245 0.000 2.539 69 E HA 0.243 4.268 4.350 -0.543 0.000 0.215 69 E C -0.965 175.413 176.600 -0.370 0.000 0.965 69 E CA -0.020 56.158 56.400 -0.370 0.000 1.019 69 E CB 0.521 29.897 29.700 -0.539 0.000 1.059 69 E HN 0.416 nan 8.360 nan 0.000 0.496 70 F N 2.487 122.441 119.950 0.006 0.000 2.410 70 F HA 0.252 4.450 4.527 -0.549 0.000 0.349 70 F C 0.898 176.701 175.800 0.004 0.000 1.117 70 F CA -1.409 56.594 58.000 0.005 0.000 1.104 70 F CB 0.686 39.690 39.000 0.006 0.000 1.122 70 F HN -0.063 nan 8.300 nan 0.000 0.483 71 N N 1.679 120.502 118.700 0.204 0.000 2.327 71 N HA 0.043 4.457 4.740 -0.543 0.000 0.257 71 N C -0.431 175.143 175.510 0.106 0.000 1.281 71 N CA -0.658 52.462 53.050 0.116 0.000 0.942 71 N CB 0.280 38.813 38.487 0.077 0.000 1.199 71 N HN 0.508 nan 8.380 nan 0.000 0.532 72 N N 0.076 118.814 118.700 0.063 0.000 3.322 72 N HA 0.134 4.549 4.740 -0.543 0.000 0.290 72 N C -0.713 174.813 175.510 0.028 0.000 1.297 72 N CA -0.200 52.875 53.050 0.042 0.000 1.167 72 N CB -0.332 38.174 38.487 0.031 0.000 1.434 72 N HN 0.664 nan 8.380 nan 0.000 0.526 73 L N -0.606 120.634 121.223 0.029 0.000 3.298 73 L HA 0.313 4.327 4.340 -0.543 0.000 0.296 73 L C 0.006 176.873 176.870 -0.006 0.000 1.237 73 L CA 0.147 54.994 54.840 0.012 0.000 1.038 73 L CB 0.494 42.563 42.059 0.017 0.000 1.423 73 L HN 0.168 nan 8.230 nan 0.000 0.605 74 E N -0.555 119.638 120.200 -0.010 0.000 3.521 74 E HA 0.185 4.209 4.350 -0.543 0.000 0.183 74 E C 0.947 177.483 176.600 -0.106 0.000 0.981 74 E CA -0.117 56.238 56.400 -0.075 0.000 1.349 74 E CB 0.662 30.342 29.700 -0.034 0.000 1.102 74 E HN 0.136 nan 8.360 nan 0.000 0.449 75 R N 0.238 120.704 120.500 -0.057 0.000 2.236 75 R HA 0.096 4.110 4.340 -0.543 0.000 0.208 75 R C 1.823 178.076 176.300 -0.078 0.000 1.036 75 R CA 0.601 56.674 56.100 -0.046 0.000 1.001 75 R CB 0.171 30.462 30.300 -0.014 0.000 0.896 75 R HN 0.080 nan 8.270 nan 0.000 0.464 76 R N 0.548 120.990 120.500 -0.097 0.000 2.061 76 R HA -0.064 3.950 4.340 -0.543 0.000 0.230 76 R C 2.218 178.418 176.300 -0.167 0.000 1.140 76 R CA 1.415 57.452 56.100 -0.105 0.000 0.940 76 R CB -0.420 29.827 30.300 -0.088 0.000 0.839 76 R HN 0.105 nan 8.270 nan 0.000 0.429 77 I N 1.008 121.416 120.570 -0.270 0.000 2.151 77 I HA -0.329 3.515 4.170 -0.543 0.000 0.243 77 I C 2.631 178.478 176.117 -0.451 0.000 1.080 77 I CA 1.540 62.574 61.300 -0.442 0.000 1.339 77 I CB -0.347 37.183 38.000 -0.784 0.000 1.039 77 I HN 0.298 nan 8.210 nan 0.000 0.409 78 E N 0.995 120.956 120.200 -0.398 0.000 2.070 78 E HA -0.335 3.689 4.350 -0.543 0.000 0.197 78 E C 1.948 178.520 176.600 -0.047 0.000 1.004 78 E CA 2.001 58.329 56.400 -0.122 0.000 0.805 78 E CB -0.142 29.561 29.700 0.004 0.000 0.744 78 E HN 0.428 nan 8.360 nan 0.000 0.451 79 N N -0.105 118.556 118.700 -0.066 0.000 2.104 79 N HA -0.193 4.221 4.740 -0.543 0.000 0.190 79 N C 1.856 177.344 175.510 -0.037 0.000 1.024 79 N CA 1.002 54.030 53.050 -0.037 0.000 0.853 79 N CB -0.239 38.222 38.487 -0.042 0.000 1.008 79 N HN 0.169 nan 8.380 nan 0.000 0.424 80 L N 1.192 122.374 121.223 -0.068 0.000 2.043 80 L HA -0.186 3.828 4.340 -0.543 0.000 0.212 80 L C 2.035 178.901 176.870 -0.006 0.000 1.075 80 L CA 1.716 56.526 54.840 -0.050 0.000 0.752 80 L CB -1.158 40.855 42.059 -0.077 0.000 0.891 80 L HN 0.368 nan 8.230 nan 0.000 0.432 81 N N -0.099 118.613 118.700 0.020 0.000 2.058 81 N HA -0.260 4.154 4.740 -0.543 0.000 0.191 81 N C 1.980 177.541 175.510 0.085 0.000 1.037 81 N CA 1.718 54.827 53.050 0.098 0.000 0.848 81 N CB -0.194 38.410 38.487 0.195 0.000 1.021 81 N HN 0.434 nan 8.380 nan 0.000 0.422 82 K N 1.398 121.837 120.400 0.064 0.000 1.988 82 K HA -0.194 3.800 4.320 -0.543 0.000 0.221 82 K C 1.690 178.308 176.600 0.030 0.000 1.053 82 K CA 1.651 57.968 56.287 0.051 0.000 0.959 82 K CB -0.353 32.167 32.500 0.033 0.000 0.728 82 K HN 0.164 nan 8.250 nan 0.000 0.447 83 K N 0.320 120.722 120.400 0.003 0.000 2.304 83 K HA -0.210 3.784 4.320 -0.543 0.000 0.204 83 K C 2.159 178.734 176.600 -0.043 0.000 1.044 83 K CA 1.848 58.121 56.287 -0.024 0.000 0.932 83 K CB -0.191 32.286 32.500 -0.038 0.000 0.735 83 K HN 0.433 nan 8.250 nan 0.000 0.468 84 M N 0.818 120.412 119.600 -0.010 0.000 2.142 84 M HA -0.144 4.011 4.480 -0.543 0.000 0.256 84 M C 1.772 178.095 176.300 0.039 0.000 1.098 84 M CA 1.456 56.736 55.300 -0.033 0.000 1.151 84 M CB -0.004 32.633 32.600 0.061 0.000 1.299 84 M HN 0.002 nan 8.290 nan 0.000 0.431 85 E N 0.728 121.021 120.200 0.156 0.000 2.086 85 E HA -0.298 3.726 4.350 -0.543 0.000 0.205 85 E C 1.505 178.206 176.600 0.168 0.000 1.027 85 E CA 2.283 58.815 56.400 0.219 0.000 0.830 85 E CB -0.268 29.530 29.700 0.164 0.000 0.751 85 E HN 0.556 nan 8.360 nan 0.000 0.456 86 D N -0.565 119.887 120.400 0.087 0.000 2.126 86 D HA -0.178 4.136 4.640 -0.543 0.000 0.190 86 D C 1.871 178.191 176.300 0.033 0.000 1.001 86 D CA 1.507 55.541 54.000 0.056 0.000 0.841 86 D CB -0.845 39.967 40.800 0.021 0.000 0.949 86 D HN 0.340 nan 8.370 nan 0.000 0.446 87 G N -0.439 108.332 108.800 -0.049 0.000 2.459 87 G HA2 -0.280 3.354 3.960 -0.543 0.000 0.217 87 G HA3 -0.280 3.354 3.960 -0.543 0.000 0.217 87 G C 1.582 176.408 174.900 -0.124 0.000 1.183 87 G CA 0.487 45.488 45.100 -0.164 0.000 0.776 87 G HN 0.277 nan 8.290 nan 0.000 0.552 88 F N -0.044 119.945 119.950 0.066 0.000 2.186 88 F HA 0.041 4.541 4.527 -0.045 0.000 0.299 88 F C 2.453 178.368 175.800 0.193 0.000 1.090 88 F CA 0.594 58.659 58.000 0.109 0.000 1.307 88 F CB -0.143 39.001 39.000 0.239 0.000 1.019 88 F HN 0.144 nan 8.300 nan 0.000 0.489 89 L N 0.348 121.785 121.223 0.356 0.000 2.046 89 L HA -0.221 3.794 4.340 -0.543 0.000 0.208 89 L C 1.717 178.715 176.870 0.213 0.000 1.077 89 L CA 1.931 56.946 54.840 0.290 0.000 0.747 89 L CB -0.729 41.447 42.059 0.195 0.000 0.896 89 L HN -0.063 nan 8.230 nan 0.000 0.432 90 D N -1.005 119.469 120.400 0.123 0.000 2.178 90 D HA -0.129 4.185 4.640 -0.543 0.000 0.202 90 D C 2.299 178.644 176.300 0.075 0.000 0.974 90 D CA 1.294 55.339 54.000 0.075 0.000 0.841 90 D CB -0.141 40.659 40.800 0.000 0.000 0.953 90 D HN 0.286 nan 8.370 nan 0.000 0.478 91 V N -0.254 119.679 119.914 0.031 0.000 2.239 91 V HA -0.180 3.614 4.120 -0.543 0.000 0.242 91 V C 2.045 178.124 176.094 -0.024 0.000 1.038 91 V CA 1.328 63.585 62.300 -0.072 0.000 1.002 91 V CB -0.666 31.018 31.823 -0.232 0.000 0.641 91 V HN 0.262 nan 8.190 nan 0.000 0.449 92 W N 0.293 121.691 121.300 0.163 0.000 2.305 92 W HA -0.248 4.130 4.660 -0.470 0.000 0.308 92 W C 2.667 179.249 176.519 0.106 0.000 1.226 92 W CA 1.718 59.136 57.345 0.121 0.000 1.253 92 W CB -0.940 28.583 29.460 0.106 0.000 1.146 92 W HN 0.163 nan 8.180 nan 0.000 0.507 93 T N -0.674 114.078 114.554 0.331 0.000 2.674 93 T HA -0.294 3.730 4.350 -0.543 0.000 0.265 93 T C 1.323 176.151 174.700 0.214 0.000 1.039 93 T CA 1.669 63.910 62.100 0.234 0.000 1.150 93 T CB -0.782 68.199 68.868 0.188 0.000 0.864 93 T HN 0.099 nan 8.240 nan 0.000 0.427 94 Y N 2.872 123.216 120.300 0.073 0.000 2.049 94 Y HA -0.228 3.992 4.550 -0.549 0.000 0.277 94 Y C 2.349 178.277 175.900 0.047 0.000 1.143 94 Y CA 1.609 59.733 58.100 0.039 0.000 1.115 94 Y CB -0.762 37.701 38.460 0.004 0.000 0.975 94 Y HN 0.144 nan 8.280 nan 0.000 0.487 95 N N 0.283 119.046 118.700 0.105 0.000 2.091 95 N HA -0.257 4.157 4.740 -0.543 0.000 0.193 95 N C 1.928 177.454 175.510 0.027 0.000 1.021 95 N CA 1.706 54.771 53.050 0.024 0.000 0.862 95 N CB -0.996 37.525 38.487 0.058 0.000 1.018 95 N HN 0.527 nan 8.380 nan 0.000 0.429 96 A N 1.552 124.440 122.820 0.113 0.000 1.865 96 A HA -0.172 3.822 4.320 -0.543 0.000 0.217 96 A C 2.122 179.712 177.584 0.011 0.000 1.191 96 A CA 1.437 53.530 52.037 0.094 0.000 0.623 96 A CB -0.447 18.630 19.000 0.129 0.000 0.826 96 A HN 0.210 nan 8.150 nan 0.000 0.444 97 E N -0.004 120.181 120.200 -0.024 0.000 2.023 97 E HA -0.169 3.855 4.350 -0.543 0.000 0.196 97 E C 2.161 178.696 176.600 -0.109 0.000 1.003 97 E CA 1.209 57.573 56.400 -0.059 0.000 0.809 97 E CB -0.551 29.110 29.700 -0.066 0.000 0.755 97 E HN 0.631 nan 8.360 nan 0.000 0.449 98 L N 0.598 121.689 121.223 -0.219 0.000 2.079 98 L HA -0.208 3.806 4.340 -0.543 0.000 0.210 98 L C 2.747 179.549 176.870 -0.114 0.000 1.081 98 L CA 0.571 55.280 54.840 -0.218 0.000 0.752 98 L CB -0.433 41.397 42.059 -0.381 0.000 0.896 98 L HN 0.136 nan 8.230 nan 0.000 0.433 99 L N -0.480 120.694 121.223 -0.082 0.000 2.013 99 L HA -0.224 3.791 4.340 -0.543 0.000 0.212 99 L C 2.405 179.259 176.870 -0.026 0.000 1.073 99 L CA 1.646 56.466 54.840 -0.034 0.000 0.753 99 L CB -0.332 41.727 42.059 0.001 0.000 0.890 99 L HN -0.086 nan 8.230 nan 0.000 0.432 100 V N -0.368 119.531 119.914 -0.025 0.000 2.237 100 V HA -0.330 3.464 4.120 -0.543 0.000 0.245 100 V C 2.493 178.575 176.094 -0.021 0.000 1.046 100 V CA 2.122 64.413 62.300 -0.016 0.000 1.007 100 V CB -0.581 31.235 31.823 -0.011 0.000 0.638 100 V HN 0.433 nan 8.190 nan 0.000 0.445 101 L N -1.239 119.964 121.223 -0.032 0.000 2.021 101 L HA -0.316 3.698 4.340 -0.543 0.000 0.215 101 L C 2.556 179.413 176.870 -0.023 0.000 1.074 101 L CA 2.096 56.918 54.840 -0.029 0.000 0.760 101 L CB -0.646 41.388 42.059 -0.042 0.000 0.889 101 L HN 0.338 nan 8.230 nan 0.000 0.433 102 M N -0.833 118.750 119.600 -0.029 0.000 2.067 102 M HA -0.180 3.974 4.480 -0.543 0.000 0.260 102 M C 2.321 178.617 176.300 -0.008 0.000 1.069 102 M CA 1.598 56.888 55.300 -0.018 0.000 1.117 102 M CB -0.235 32.352 32.600 -0.021 0.000 1.334 102 M HN 0.094 nan 8.290 nan 0.000 0.407 103 E N 0.321 120.515 120.200 -0.011 0.000 2.072 103 E HA -0.115 3.909 4.350 -0.543 0.000 0.191 103 E C 1.701 178.300 176.600 -0.002 0.000 0.985 103 E CA 0.964 57.358 56.400 -0.010 0.000 0.801 103 E CB -0.716 28.974 29.700 -0.016 0.000 0.750 103 E HN 0.460 nan 8.360 nan 0.000 0.452 104 N N 1.220 119.921 118.700 0.000 0.000 2.094 104 N HA -0.201 4.213 4.740 -0.543 0.000 0.191 104 N C 1.742 177.266 175.510 0.023 0.000 1.023 104 N CA 0.992 54.048 53.050 0.010 0.000 0.857 104 N CB -0.309 38.181 38.487 0.004 0.000 1.013 104 N HN 0.365 nan 8.380 nan 0.000 0.426 105 E N 1.079 121.290 120.200 0.018 0.000 2.085 105 E HA -0.141 3.883 4.350 -0.543 0.000 0.194 105 E C 1.673 178.305 176.600 0.053 0.000 0.994 105 E CA 0.864 57.282 56.400 0.030 0.000 0.801 105 E CB 0.116 29.826 29.700 0.017 0.000 0.743 105 E HN 0.276 nan 8.360 nan 0.000 0.453 106 R N -0.322 120.204 120.500 0.044 0.000 2.189 106 R HA -0.023 3.992 4.340 -0.543 0.000 0.218 106 R C 2.196 178.539 176.300 0.072 0.000 1.074 106 R CA 0.983 57.121 56.100 0.063 0.000 0.991 106 R CB -0.095 30.223 30.300 0.031 0.000 0.883 106 R HN 0.180 nan 8.270 nan 0.000 0.457 107 T N 1.562 116.142 114.554 0.045 0.000 2.735 107 T HA 0.004 4.028 4.350 -0.543 0.000 0.256 107 T C 1.927 176.693 174.700 0.109 0.000 1.042 107 T CA 0.713 62.836 62.100 0.038 0.000 1.147 107 T CB -0.097 68.779 68.868 0.015 0.000 0.865 107 T HN 0.104 nan 8.240 nan 0.000 0.421 108 L N 1.204 122.500 121.223 0.122 0.000 2.129 108 L HA -0.168 3.846 4.340 -0.543 0.000 0.212 108 L C 2.259 179.239 176.870 0.183 0.000 1.087 108 L CA 1.253 56.188 54.840 0.158 0.000 0.757 108 L CB -0.581 41.536 42.059 0.097 0.000 0.896 108 L HN 0.279 nan 8.230 nan 0.000 0.434 109 D N -0.796 119.721 120.400 0.195 0.000 2.234 109 D HA -0.139 4.176 4.640 -0.543 0.000 0.205 109 D C 1.879 178.325 176.300 0.242 0.000 0.962 109 D CA 0.666 54.844 54.000 0.296 0.000 0.855 109 D CB -0.010 41.002 40.800 0.353 0.000 0.951 109 D HN 0.199 nan 8.370 nan 0.000 0.500 110 F N 2.549 122.498 119.950 -0.002 0.000 2.065 110 F HA -0.278 3.924 4.527 -0.541 0.000 0.298 110 F C 2.399 178.112 175.800 -0.145 0.000 1.112 110 F CA 1.753 59.671 58.000 -0.137 0.000 1.212 110 F CB -0.363 38.517 39.000 -0.200 0.000 0.975 110 F HN 0.012 nan 8.300 nan 0.000 0.476 111 H N -0.033 119.038 119.070 0.002 0.000 2.267 111 H HA -0.194 4.037 4.556 -0.543 0.000 0.297 111 H C 2.216 177.462 175.328 -0.135 0.000 1.080 111 H CA 1.747 57.765 56.048 -0.049 0.000 1.278 111 H CB -1.099 28.709 29.762 0.078 0.000 1.365 111 H HN 0.338 nan 8.280 nan 0.000 0.489 112 D N 0.132 120.591 120.400 0.099 0.000 2.244 112 D HA -0.180 4.134 4.640 -0.543 0.000 0.197 112 D C 2.227 178.485 176.300 -0.071 0.000 1.006 112 D CA 1.913 55.962 54.000 0.081 0.000 0.888 112 D CB 0.036 40.984 40.800 0.248 0.000 0.912 112 D HN 0.366 nan 8.370 nan 0.000 0.452 113 S N -0.052 115.426 115.700 -0.370 0.000 2.421 113 S HA -0.052 4.093 4.470 -0.543 0.000 0.224 113 S C 1.604 175.880 174.600 -0.539 0.000 1.035 113 S CA 0.371 58.106 58.200 -0.775 0.000 0.953 113 S CB 0.104 62.503 63.200 -1.335 0.000 0.810 113 S HN 0.112 nan 8.310 nan 0.000 0.497 114 N N 1.697 120.039 118.700 -0.595 0.000 2.244 114 N HA -0.007 4.407 4.740 -0.543 0.000 0.183 114 N C 1.666 176.849 175.510 -0.545 0.000 1.016 114 N CA 1.305 53.963 53.050 -0.653 0.000 0.866 114 N CB -0.627 37.284 38.487 -0.960 0.000 0.980 114 N HN 0.358 nan 8.380 nan 0.000 0.430 115 V N 0.902 120.564 119.914 -0.421 0.000 2.719 115 V HA -0.044 3.750 4.120 -0.543 0.000 0.252 115 V C 2.240 178.329 176.094 -0.010 0.000 1.065 115 V CA 1.030 63.209 62.300 -0.200 0.000 1.086 115 V CB -0.300 31.460 31.823 -0.104 0.000 0.700 115 V HN 0.277 nan 8.190 nan 0.000 0.467 116 K N 0.352 120.744 120.400 -0.014 0.000 2.243 116 K HA -0.034 3.960 4.320 -0.543 0.000 0.201 116 K C 1.716 178.372 176.600 0.094 0.000 1.051 116 K CA 0.958 57.319 56.287 0.123 0.000 0.970 116 K CB -0.038 32.535 32.500 0.122 0.000 0.755 116 K HN 0.532 nan 8.250 nan 0.000 0.465 117 N N 0.277 118.946 118.700 -0.053 0.000 2.409 117 N HA -0.090 4.324 4.740 -0.543 0.000 0.179 117 N C 1.477 176.987 175.510 -0.001 0.000 1.032 117 N CA 0.122 53.143 53.050 -0.048 0.000 0.898 117 N CB 0.187 38.587 38.487 -0.144 0.000 0.971 117 N HN 0.027 nan 8.380 nan 0.000 0.441 118 L N -0.389 120.835 121.223 0.001 0.000 2.270 118 L HA 0.013 4.027 4.340 -0.543 0.000 0.210 118 L C 1.693 178.665 176.870 0.169 0.000 1.104 118 L CA 1.096 55.971 54.840 0.059 0.000 0.804 118 L CB -0.305 41.759 42.059 0.009 0.000 0.937 118 L HN 0.168 nan 8.230 nan 0.000 0.450 119 Y N -0.179 120.198 120.300 0.129 0.000 2.263 119 Y HA -0.188 4.036 4.550 -0.543 0.000 0.292 119 Y C 2.233 178.261 175.900 0.213 0.000 1.130 119 Y CA 1.726 59.976 58.100 0.251 0.000 1.179 119 Y CB 0.020 38.712 38.460 0.386 0.000 0.998 119 Y HN 0.241 nan 8.280 nan 0.000 0.532 120 D N -0.150 120.403 120.400 0.255 0.000 2.144 120 D HA -0.153 4.161 4.640 -0.543 0.000 0.200 120 D C 1.930 178.241 176.300 0.018 0.000 0.978 120 D CA 0.910 54.994 54.000 0.140 0.000 0.833 120 D CB 0.136 41.005 40.800 0.115 0.000 0.961 120 D HN 0.273 nan 8.370 nan 0.000 0.470 121 K N 0.808 121.211 120.400 0.004 0.000 1.987 121 K HA -0.101 3.893 4.320 -0.543 0.000 0.216 121 K C 2.330 178.846 176.600 -0.140 0.000 1.051 121 K CA 0.473 56.736 56.287 -0.039 0.000 0.942 121 K CB -1.122 31.379 32.500 0.001 0.000 0.722 121 K HN 0.066 nan 8.250 nan 0.000 0.444 122 V N 1.731 121.512 119.914 -0.221 0.000 2.380 122 V HA -0.250 3.544 4.120 -0.543 0.000 0.251 122 V C 2.689 178.378 176.094 -0.675 0.000 1.063 122 V CA 1.744 63.757 62.300 -0.480 0.000 1.055 122 V CB -0.462 31.004 31.823 -0.595 0.000 0.657 122 V HN 0.348 nan 8.190 nan 0.000 0.455 123 R N -0.625 119.577 120.500 -0.497 0.000 2.075 123 R HA -0.113 3.902 4.340 -0.543 0.000 0.232 123 R C 2.336 178.539 176.300 -0.162 0.000 1.126 123 R CA 1.419 57.380 56.100 -0.233 0.000 0.963 123 R CB -0.327 30.029 30.300 0.093 0.000 0.858 123 R HN 0.436 nan 8.270 nan 0.000 0.435 124 L N 0.226 121.369 121.223 -0.134 0.000 2.089 124 L HA -0.272 3.742 4.340 -0.543 0.000 0.213 124 L C 2.521 179.311 176.870 -0.134 0.000 1.079 124 L CA 1.797 56.578 54.840 -0.098 0.000 0.758 124 L CB -0.194 41.826 42.059 -0.065 0.000 0.891 124 L HN 0.321 nan 8.230 nan 0.000 0.433 125 Q N -0.747 118.948 119.800 -0.175 0.000 2.390 125 Q HA 0.084 4.098 4.340 -0.543 0.000 0.216 125 Q C 0.171 176.056 176.000 -0.193 0.000 0.916 125 Q CA 0.026 55.752 55.803 -0.128 0.000 0.911 125 Q CB 0.499 29.236 28.738 -0.002 0.000 1.035 125 Q HN 0.430 nan 8.270 nan 0.000 0.541 126 L N 0.050 121.106 121.223 -0.277 0.000 2.397 126 L HA 0.486 4.500 4.340 -0.543 0.000 0.263 126 L C 0.424 177.179 176.870 -0.192 0.000 1.136 126 L CA -0.424 54.286 54.840 -0.216 0.000 1.019 126 L CB 0.764 42.574 42.059 -0.415 0.000 1.352 126 L HN -0.159 nan 8.230 nan 0.000 0.420 127 R N 1.007 121.326 120.500 -0.302 0.000 2.065 127 R HA 0.004 4.019 4.340 -0.543 0.000 0.224 127 R C 0.836 177.152 176.300 0.027 0.000 1.161 127 R CA 1.675 57.686 56.100 -0.149 0.000 0.923 127 R CB -0.312 29.846 30.300 -0.236 0.000 0.822 127 R HN 0.608 nan 8.270 nan 0.000 0.437 128 D N -0.105 120.384 120.400 0.149 0.000 2.328 128 D HA 0.043 4.357 4.640 -0.543 0.000 0.226 128 D C 0.411 176.883 176.300 0.288 0.000 1.066 128 D CA 0.280 54.424 54.000 0.240 0.000 0.861 128 D CB 0.108 41.082 40.800 0.290 0.000 0.912 128 D HN 0.136 nan 8.370 nan 0.000 0.521 129 N N -0.250 118.572 118.700 0.203 0.000 2.356 129 N HA 0.231 4.645 4.740 -0.543 0.000 0.178 129 N C 0.425 175.637 175.510 -0.497 0.000 1.075 129 N CA 0.174 53.279 53.050 0.092 0.000 0.889 129 N CB 0.668 39.350 38.487 0.325 0.000 0.999 129 N HN 0.161 nan 8.380 nan 0.000 0.464 130 A N -0.244 122.308 122.820 -0.447 0.000 3.659 130 A HA 0.627 4.621 4.320 -0.543 0.000 0.176 130 A C -0.863 176.489 177.584 -0.388 0.000 0.815 130 A CA -0.278 51.412 52.037 -0.578 0.000 1.012 130 A CB 1.092 19.976 19.000 -0.193 0.000 1.677 130 A HN -0.049 nan 8.150 nan 0.000 0.746 131 K N 0.202 120.528 120.400 -0.124 0.000 2.553 131 K HA 0.271 4.265 4.320 -0.543 0.000 0.250 131 K C -1.037 175.437 176.600 -0.209 0.000 0.953 131 K CA -0.394 55.838 56.287 -0.092 0.000 0.800 131 K CB 1.646 34.121 32.500 -0.042 0.000 1.243 131 K HN 0.537 nan 8.250 nan 0.000 0.435 132 E N 4.545 124.624 120.200 -0.201 0.000 2.352 132 E HA -0.048 3.976 4.350 -0.543 0.000 0.197 132 E C 1.030 177.539 176.600 -0.151 0.000 1.224 132 E CA 0.149 56.372 56.400 -0.294 0.000 1.118 132 E CB -0.143 29.491 29.700 -0.111 0.000 1.198 132 E HN 0.636 nan 8.360 nan 0.000 0.454 133 L N -0.262 120.884 121.223 -0.127 0.000 2.466 133 L HA -0.381 3.633 4.340 -0.543 0.000 0.219 133 L C 1.802 178.690 176.870 0.029 0.000 1.105 133 L CA 1.382 56.209 54.840 -0.022 0.000 0.791 133 L CB -0.731 41.330 42.059 0.003 0.000 0.890 133 L HN 0.527 nan 8.230 nan 0.000 0.443 134 G N -1.036 107.798 108.800 0.058 0.000 2.609 134 G HA2 -0.490 3.145 3.960 -0.543 0.000 0.235 134 G HA3 -0.490 3.145 3.960 -0.543 0.000 0.235 134 G C 0.882 175.899 174.900 0.196 0.000 1.177 134 G CA 0.652 45.825 45.100 0.122 0.000 0.707 134 G HN 0.464 nan 8.290 nan 0.000 0.513 135 N N 1.362 120.130 118.700 0.114 0.000 2.165 135 N HA -0.199 4.215 4.740 -0.543 0.000 0.200 135 N C 1.882 177.384 175.510 -0.013 0.000 0.991 135 N CA 3.277 56.376 53.050 0.082 0.000 0.904 135 N CB -0.449 38.097 38.487 0.099 0.000 1.068 135 N HN 1.845 nan 8.380 nan 0.000 0.530 136 G N -1.763 107.058 108.800 0.034 0.000 2.175 136 G HA2 -0.163 3.471 3.960 -0.543 0.000 0.182 136 G HA3 -0.163 3.471 3.960 -0.543 0.000 0.182 136 G C -0.404 174.751 174.900 0.425 0.000 1.003 136 G CA 0.007 45.085 45.100 -0.037 0.000 0.666 136 G HN 0.451 nan 8.290 nan 0.000 0.506 137 C N 0.256 119.748 119.300 0.320 0.000 2.498 137 C HA 0.764 4.898 4.460 -0.543 0.000 0.316 137 C C -0.343 174.746 174.990 0.166 0.000 1.209 137 C CA -0.982 58.212 59.018 0.293 0.000 1.518 137 C CB 0.808 28.660 27.740 0.187 0.000 2.147 137 C HN 0.295 nan 8.230 nan 0.000 0.483 138 F N 1.853 121.879 119.950 0.127 0.000 2.385 138 F HA 0.304 4.505 4.527 -0.543 0.000 0.360 138 F C 0.815 176.677 175.800 0.104 0.000 1.122 138 F CA -0.075 57.978 58.000 0.090 0.000 1.090 138 F CB 0.752 39.794 39.000 0.069 0.000 1.150 138 F HN 0.565 nan 8.300 nan 0.000 0.472 139 E N 4.900 125.190 120.200 0.150 0.000 1.941 139 E HA 0.113 4.137 4.350 -0.543 0.000 0.275 139 E C -0.667 175.955 176.600 0.036 0.000 1.113 139 E CA -0.499 55.958 56.400 0.096 0.000 0.878 139 E CB 0.261 29.984 29.700 0.039 0.000 1.070 139 E HN 0.288 nan 8.360 nan 0.000 0.399 140 F N 2.764 122.599 119.950 -0.190 0.000 2.602 140 F HA -0.047 4.154 4.527 -0.543 0.000 0.367 140 F C 0.951 176.581 175.800 -0.283 0.000 1.126 140 F CA 0.404 58.215 58.000 -0.315 0.000 1.321 140 F CB 0.169 39.048 39.000 -0.201 0.000 1.094 140 F HN 0.517 nan 8.300 nan 0.000 0.594 141 Y N 0.814 121.037 120.300 -0.129 0.000 2.197 141 Y HA -0.041 4.183 4.550 -0.543 0.000 0.281 141 Y C 1.305 177.184 175.900 -0.036 0.000 1.099 141 Y CA 0.285 58.339 58.100 -0.076 0.000 1.092 141 Y CB -0.734 37.677 38.460 -0.082 0.000 1.028 141 Y HN 0.398 nan 8.280 nan 0.000 0.489 142 H N 3.186 122.412 119.070 0.261 0.000 3.091 142 H HA 0.048 4.278 4.556 -0.543 0.000 0.289 142 H C -0.281 175.127 175.328 0.133 0.000 0.995 142 H CA -0.698 55.443 56.048 0.156 0.000 1.461 142 H CB 0.090 29.924 29.762 0.120 0.000 1.510 142 H HN 0.201 nan 8.280 nan 0.000 0.546 143 K N 3.039 123.560 120.400 0.202 0.000 2.472 143 K HA -0.083 3.911 4.320 -0.543 0.000 0.269 143 K C -0.376 176.270 176.600 0.076 0.000 1.056 143 K CA 0.009 56.359 56.287 0.104 0.000 1.158 143 K CB -0.382 32.144 32.500 0.043 0.000 0.821 143 K HN 0.622 nan 8.250 nan 0.000 0.486 144 c N 5.772 124.400 118.600 0.045 0.000 2.407 144 c HA 0.266 4.510 4.570 -0.543 0.000 0.328 144 c C -0.220 173.783 174.090 -0.146 0.000 1.137 144 c CA -0.666 55.647 56.329 -0.028 0.000 1.390 144 c CB -0.074 42.476 42.510 0.066 0.000 1.989 144 c HN 1.023 nan 8.230 nan 0.000 0.432 145 D N 4.123 124.443 120.400 -0.132 0.000 2.478 145 D HA 0.162 4.476 4.640 -0.543 0.000 0.263 145 D C 0.637 176.829 176.300 -0.181 0.000 1.153 145 D CA -0.321 53.589 54.000 -0.151 0.000 1.038 145 D CB 0.587 41.332 40.800 -0.091 0.000 1.120 145 D HN 0.445 nan 8.370 nan 0.000 0.564 146 N N 0.044 118.649 118.700 -0.158 0.000 2.094 146 N HA -0.163 4.251 4.740 -0.543 0.000 0.191 146 N C 0.435 175.896 175.510 -0.082 0.000 1.023 146 N CA 0.995 53.963 53.050 -0.136 0.000 0.857 146 N CB -0.249 38.200 38.487 -0.062 0.000 1.013 146 N HN 0.574 nan 8.380 nan 0.000 0.426 147 E N -0.205 119.962 120.200 -0.055 0.000 2.452 147 E HA 0.064 4.088 4.350 -0.543 0.000 0.293 147 E C 0.292 176.874 176.600 -0.030 0.000 1.535 147 E CA -0.271 56.111 56.400 -0.029 0.000 1.816 147 E CB -0.122 29.568 29.700 -0.017 0.000 1.494 147 E HN 0.316 nan 8.360 nan 0.000 0.464 148 c N -0.609 117.965 118.600 -0.044 0.000 3.209 148 c HA 0.182 4.426 4.570 -0.543 0.000 0.503 148 c C 1.700 175.797 174.090 0.011 0.000 1.288 148 c CA -0.023 56.288 56.329 -0.029 0.000 2.491 148 c CB -0.068 42.397 42.510 -0.076 0.000 3.186 148 c HN 0.434 nan 8.230 nan 0.000 0.484 149 M N 1.896 121.469 119.600 -0.045 0.000 2.686 149 M HA 0.069 4.223 4.480 -0.543 0.000 0.246 149 M C 1.454 177.747 176.300 -0.011 0.000 1.096 149 M CA 0.856 56.130 55.300 -0.043 0.000 1.076 149 M CB -0.340 32.160 32.600 -0.167 0.000 1.504 149 M HN 0.469 nan 8.290 nan 0.000 0.524 150 E N 0.078 120.286 120.200 0.014 0.000 2.108 150 E HA -0.274 3.750 4.350 -0.543 0.000 0.203 150 E C 2.058 178.694 176.600 0.059 0.000 1.022 150 E CA 2.019 58.441 56.400 0.036 0.000 0.823 150 E CB -0.314 29.408 29.700 0.037 0.000 0.744 150 E HN 0.629 nan 8.360 nan 0.000 0.456 151 S N 0.153 115.912 115.700 0.099 0.000 2.419 151 S HA -0.133 4.011 4.470 -0.543 0.000 0.235 151 S C 2.031 176.725 174.600 0.158 0.000 1.019 151 S CA 1.274 59.568 58.200 0.156 0.000 0.982 151 S CB -0.267 63.077 63.200 0.239 0.000 0.789 151 S HN 0.082 nan 8.310 nan 0.000 0.490 152 V N 2.065 122.027 119.914 0.079 0.000 2.326 152 V HA 0.041 3.835 4.120 -0.543 0.000 0.238 152 V C 2.821 178.827 176.094 -0.147 0.000 1.038 152 V CA 1.556 63.817 62.300 -0.066 0.000 1.032 152 V CB -0.816 30.914 31.823 -0.154 0.000 0.675 152 V HN 0.379 nan 8.190 nan 0.000 0.467 153 R N 0.795 121.181 120.500 -0.190 0.000 2.105 153 R HA -0.131 3.883 4.340 -0.543 0.000 0.239 153 R C 2.207 178.549 176.300 0.069 0.000 1.135 153 R CA 1.622 57.664 56.100 -0.098 0.000 0.967 153 R CB -0.499 29.829 30.300 0.046 0.000 0.861 153 R HN 0.502 nan 8.270 nan 0.000 0.442 154 N N -0.498 118.232 118.700 0.052 0.000 2.142 154 N HA -0.099 4.315 4.740 -0.543 0.000 0.186 154 N C 1.411 176.957 175.510 0.060 0.000 1.023 154 N CA 1.802 54.891 53.050 0.065 0.000 0.852 154 N CB 0.143 38.666 38.487 0.061 0.000 0.998 154 N HN 0.489 nan 8.380 nan 0.000 0.424 155 G N -0.767 108.063 108.800 0.051 0.000 2.194 155 G HA2 -0.230 3.404 3.960 -0.543 0.000 0.236 155 G HA3 -0.230 3.404 3.960 -0.543 0.000 0.236 155 G C 0.295 175.250 174.900 0.091 0.000 0.987 155 G CA 0.535 45.667 45.100 0.053 0.000 0.635 155 G HN 0.342 nan 8.290 nan 0.000 0.520 156 T N 0.924 115.535 114.554 0.096 0.000 4.320 156 T HA 0.364 4.388 4.350 -0.543 0.000 0.221 156 T C -0.095 174.688 174.700 0.137 0.000 0.896 156 T CA 0.156 62.311 62.100 0.091 0.000 0.928 156 T CB -0.137 68.769 68.868 0.063 0.000 1.369 156 T HN 0.477 nan 8.240 nan 0.000 0.836 157 Y N 1.744 122.058 120.300 0.022 0.000 2.335 157 Y HA 0.390 4.614 4.550 -0.543 0.000 0.339 157 Y C -0.331 175.590 175.900 0.035 0.000 0.987 157 Y CA -1.755 56.374 58.100 0.048 0.000 1.140 157 Y CB 0.738 39.224 38.460 0.042 0.000 1.173 157 Y HN 0.126 nan 8.280 nan 0.000 0.486 158 D N 5.467 125.595 120.400 -0.453 0.000 2.393 158 D HA 0.023 4.337 4.640 -0.543 0.000 0.232 158 D C 0.528 176.417 176.300 -0.684 0.000 1.192 158 D CA 0.140 53.870 54.000 -0.449 0.000 0.882 158 D CB 0.233 40.791 40.800 -0.402 0.000 1.038 158 D HN 0.652 nan 8.370 nan 0.000 0.499 159 Y N 6.806 126.829 120.300 -0.461 0.000 2.097 159 Y HA -0.127 4.097 4.550 -0.543 0.000 0.282 159 Y C -1.040 174.686 175.900 -0.291 0.000 1.152 159 Y CA 1.266 59.214 58.100 -0.253 0.000 1.136 159 Y CB -1.292 37.158 38.460 -0.018 0.000 0.975 159 Y HN 0.394 nan 8.280 nan 0.000 0.498 160 P HA -0.288 nan 4.420 nan 0.000 0.218 160 P C 1.235 178.234 177.300 -0.503 0.000 1.165 160 P CA 2.683 65.524 63.100 -0.432 0.000 0.922 160 P CB -0.327 31.204 31.700 -0.281 0.000 0.794 161 Q N -1.751 117.648 119.800 -0.668 0.000 2.297 161 Q HA -0.163 3.852 4.340 -0.543 0.000 0.208 161 Q C 1.295 176.791 176.000 -0.840 0.000 0.981 161 Q CA 1.342 56.655 55.803 -0.817 0.000 0.876 161 Q CB -0.379 27.736 28.738 -1.039 0.000 0.921 161 Q HN 0.573 nan 8.270 nan 0.000 0.446 162 Y N -1.796 118.283 120.300 -0.368 0.000 2.563 162 Y HA 0.149 4.374 4.550 -0.543 0.000 0.250 162 Y C 2.204 177.932 175.900 -0.286 0.000 1.126 162 Y CA 0.013 57.843 58.100 -0.450 0.000 1.231 162 Y CB 0.391 38.281 38.460 -0.949 0.000 1.288 162 Y HN 0.075 nan 8.280 nan 0.000 0.537 163 S N 0.336 115.898 115.700 -0.230 0.000 2.338 163 S HA -0.187 3.957 4.470 -0.543 0.000 0.218 163 S C 1.732 176.287 174.600 -0.075 0.000 1.032 163 S CA 1.363 59.428 58.200 -0.223 0.000 0.999 163 S CB -0.291 62.479 63.200 -0.717 0.000 0.905 163 S HN 0.288 nan 8.310 nan 0.000 0.439 164 E N 1.626 121.759 120.200 -0.110 0.000 2.268 164 E HA -0.104 3.921 4.350 -0.543 0.000 0.195 164 E C 2.027 178.630 176.600 0.004 0.000 0.995 164 E CA 0.833 57.201 56.400 -0.053 0.000 0.836 164 E CB -0.253 29.405 29.700 -0.071 0.000 0.763 164 E HN 0.772 nan 8.360 nan 0.000 0.491 165 E N 0.073 120.297 120.200 0.040 0.000 2.110 165 E HA -0.170 3.854 4.350 -0.543 0.000 0.193 165 E C 1.959 178.627 176.600 0.114 0.000 0.988 165 E CA 1.127 57.579 56.400 0.086 0.000 0.804 165 E CB -0.069 29.712 29.700 0.135 0.000 0.745 165 E HN 0.191 nan 8.360 nan 0.000 0.458 166 A N 1.464 124.400 122.820 0.193 0.000 1.903 166 A HA -0.035 3.959 4.320 -0.543 0.000 0.213 166 A C 1.980 179.584 177.584 0.032 0.000 1.185 166 A CA 0.518 52.655 52.037 0.167 0.000 0.628 166 A CB -0.208 19.078 19.000 0.478 0.000 0.830 166 A HN -0.013 nan 8.150 nan 0.000 0.446 167 R N -0.467 120.070 120.500 0.063 0.000 2.395 167 R HA 0.112 4.126 4.340 -0.543 0.000 0.202 167 R C 0.860 177.155 176.300 -0.008 0.000 1.088 167 R CA 0.489 56.605 56.100 0.027 0.000 1.090 167 R CB -0.331 29.980 30.300 0.018 0.000 0.876 167 R HN 0.554 nan 8.270 nan 0.000 0.477 168 L N -1.977 119.232 121.223 -0.023 0.000 2.641 168 L HA 0.142 4.157 4.340 -0.543 0.000 0.207 168 L C 1.905 178.725 176.870 -0.083 0.000 1.049 168 L CA -0.081 54.736 54.840 -0.039 0.000 0.866 168 L CB -0.289 41.756 42.059 -0.023 0.000 1.264 168 L HN -0.118 nan 8.230 nan 0.000 0.483 169 K N 1.445 121.775 120.400 -0.117 0.000 2.127 169 K HA -0.241 3.753 4.320 -0.543 0.000 0.208 169 K C 2.084 178.481 176.600 -0.338 0.000 1.047 169 K CA 1.771 57.928 56.287 -0.216 0.000 0.927 169 K CB -0.219 32.125 32.500 -0.259 0.000 0.716 169 K HN -0.009 nan 8.250 nan 0.000 0.450 170 R N 0.635 120.899 120.500 -0.393 0.000 2.127 170 R HA -0.106 3.908 4.340 -0.543 0.000 0.238 170 R C 1.747 177.957 176.300 -0.150 0.000 1.134 170 R CA 1.920 57.827 56.100 -0.323 0.000 0.975 170 R CB -0.124 30.075 30.300 -0.169 0.000 0.865 170 R HN 0.432 nan 8.270 nan 0.000 0.447 171 E N -0.368 119.769 120.200 -0.105 0.000 2.401 171 E HA -0.190 3.834 4.350 -0.543 0.000 0.199 171 E C 1.387 177.956 176.600 -0.051 0.000 1.023 171 E CA 0.925 57.290 56.400 -0.058 0.000 0.859 171 E CB 0.126 29.800 29.700 -0.042 0.000 0.780 171 E HN 0.374 nan 8.360 nan 0.000 0.523 172 E N 0.121 120.280 120.200 -0.069 0.000 2.230 172 E HA -0.086 3.938 4.350 -0.543 0.000 0.192 172 E C 1.769 178.348 176.600 -0.035 0.000 0.987 172 E CA 0.392 56.763 56.400 -0.048 0.000 0.841 172 E CB 0.144 29.811 29.700 -0.054 0.000 0.783 172 E HN 0.168 nan 8.360 nan 0.000 0.481 173 I N 0.100 120.645 120.570 -0.041 0.000 2.086 173 I HA -0.133 3.711 4.170 -0.543 0.000 0.233 173 I C 1.238 177.350 176.117 -0.008 0.000 1.060 173 I CA 0.890 62.179 61.300 -0.018 0.000 1.326 173 I CB -1.284 36.711 38.000 -0.009 0.000 1.067 173 I HN -0.087 nan 8.210 nan 0.000 0.398 174 S N 1.280 116.975 115.700 -0.008 0.000 2.962 174 S HA 0.412 4.556 4.470 -0.543 0.000 0.320 174 S C 0.355 174.952 174.600 -0.006 0.000 1.186 174 S CA 0.803 59.001 58.200 -0.002 0.000 1.180 174 S CB -1.491 61.710 63.200 0.002 0.000 1.491 174 S HN 0.723 nan 8.310 nan 0.000 0.556 175 S N 0.000 115.698 115.700 -0.004 0.000 2.498 175 S HA 0.000 4.144 4.470 -0.543 0.000 0.327 175 S CA 0.000 58.197 58.200 -0.005 0.000 1.107 175 S CB 0.000 nan 63.200 nan 0.000 0.593 175 S HN 0.000 nan 8.310 nan 0.000 0.517