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 2gv7_1_A DATA FIRST_RESID 16 DATA SEQUENCE VVGGTDADEG EWPWQVSLHA LGQGHIcGAS LISPNWLVSA AHcYDPTQWT DATA SEQUENCE AFLGLHDQSQ RAPGVQERRL KRIISHPFFN DFTFDYDIAL LELEKPAEYS DATA SEQUENCE SMVRPICLPD ASHVFPAGKA IWVTGWGHTQ YGGXTGALIL QKGEIRVINQ DATA SEQUENCE TTcENLLPQQ ITPRMMcVFL GGVDScQGDS GGPLSSVEDG RIFQAGVVSW DATA SEQUENCE GDXGcQRNKP GVYTRLPLFR DWIKENTGV 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 16 V HA 0.000 nan 4.120 nan 0.000 0.244 16 V C 0.000 176.129 176.094 0.059 0.000 1.182 16 V CA 0.000 62.324 62.300 0.040 0.000 1.235 16 V CB 0.000 31.818 31.823 -0.009 0.000 1.184 17 V N 3.217 123.174 119.914 0.071 0.000 2.481 17 V HA 0.758 4.878 4.120 0.000 0.000 0.286 17 V C 1.309 177.440 176.094 0.061 0.000 1.042 17 V CA 0.886 63.231 62.300 0.074 0.000 0.928 17 V CB 1.275 33.152 31.823 0.090 0.000 0.986 17 V HN 1.623 nan 8.190 nan 0.000 0.462 18 G N 3.328 112.159 108.800 0.052 0.000 2.153 18 G HA2 -0.154 3.806 3.960 0.000 0.000 0.252 18 G HA3 -0.154 3.806 3.960 0.000 0.000 0.252 18 G C 0.471 175.400 174.900 0.049 0.000 0.994 18 G CA 0.285 45.410 45.100 0.043 0.000 0.698 18 G HN 1.309 nan 8.290 nan 0.000 0.521 19 G N -1.298 107.534 108.800 0.054 0.000 2.736 19 G HA2 0.946 4.906 3.960 0.000 0.000 0.229 19 G HA3 0.946 4.906 3.960 0.000 0.000 0.229 19 G C 0.162 175.106 174.900 0.074 0.000 1.380 19 G CA 0.789 45.933 45.100 0.073 0.000 1.040 19 G HN 1.527 nan 8.290 nan 0.000 0.568 20 T N -2.511 112.098 114.554 0.091 0.000 2.812 20 T HA 0.477 4.827 4.350 0.000 0.000 0.294 20 T C -1.512 173.229 174.700 0.069 0.000 1.159 20 T CA -0.792 61.357 62.100 0.081 0.000 1.008 20 T CB 1.891 70.822 68.868 0.105 0.000 1.289 20 T HN 0.270 nan 8.240 nan 0.000 0.514 21 D N 1.300 121.737 120.400 0.062 0.000 2.455 21 D HA 0.493 5.133 4.640 0.000 0.000 0.241 21 D C 0.516 176.881 176.300 0.110 0.000 1.138 21 D CA 0.139 54.175 54.000 0.059 0.000 0.877 21 D CB 0.881 41.725 40.800 0.073 0.000 1.187 21 D HN 0.906 nan 8.370 nan 0.000 0.451 22 A N 2.717 125.617 122.820 0.133 0.000 2.332 22 A HA 0.233 4.554 4.320 0.000 0.000 0.258 22 A C 0.201 177.927 177.584 0.237 0.000 1.087 22 A CA -0.600 51.583 52.037 0.243 0.000 0.802 22 A CB 0.433 19.646 19.000 0.354 0.000 1.042 22 A HN 0.407 nan 8.150 nan 0.000 0.489 23 D N 0.568 121.026 120.400 0.096 0.000 2.344 23 D HA 0.181 4.822 4.640 0.000 0.000 0.244 23 D C 0.217 176.453 176.300 -0.106 0.000 1.134 23 D CA 0.032 54.018 54.000 -0.023 0.000 0.930 23 D CB 0.641 41.373 40.800 -0.113 0.000 1.175 23 D HN 0.652 nan 8.370 nan 0.000 0.437 24 E N -0.339 119.653 120.200 -0.347 0.000 2.415 24 E HA 0.227 4.577 4.350 0.000 0.000 0.263 24 E C 0.845 177.290 176.600 -0.259 0.000 0.995 24 E CA 0.240 56.316 56.400 -0.540 0.000 0.915 24 E CB 0.215 29.563 29.700 -0.586 0.000 0.951 24 E HN 0.629 nan 8.360 nan 0.000 0.449 25 G N 3.901 112.600 108.800 -0.169 0.000 2.168 25 G HA2 -0.388 3.572 3.960 0.000 0.000 0.263 25 G HA3 -0.388 3.572 3.960 0.000 0.000 0.263 25 G C 0.725 175.430 174.900 -0.324 0.000 0.977 25 G CA 0.710 45.696 45.100 -0.189 0.000 0.659 25 G HN 0.745 nan 8.290 nan 0.000 0.533 26 E N -1.108 118.862 120.200 -0.383 0.000 2.204 26 E HA -0.016 4.334 4.350 0.000 0.000 0.194 26 E C 0.482 176.340 176.600 -1.236 0.000 0.989 26 E CA 0.768 56.708 56.400 -0.768 0.000 0.824 26 E CB -0.006 29.224 29.700 -0.784 0.000 0.756 26 E HN 0.700 nan 8.360 nan 0.000 0.477 27 W N 0.789 121.777 121.300 -0.521 0.000 2.148 27 W HA 0.323 4.983 4.660 0.000 0.000 0.288 27 W C -2.004 173.917 176.519 -0.998 0.000 0.920 27 W CA -1.728 55.056 57.345 -0.935 0.000 1.904 27 W CB 1.076 30.221 29.460 -0.526 0.000 2.083 27 W HN -0.014 nan 8.180 nan 0.000 0.398 28 P HA -0.184 nan 4.420 nan 0.000 0.229 28 P C 0.597 177.766 177.300 -0.219 0.000 1.150 28 P CA 1.530 64.358 63.100 -0.453 0.000 0.765 28 P CB 0.047 31.529 31.700 -0.362 0.000 0.783 29 W N -0.808 120.560 121.300 0.113 0.000 2.996 29 W HA 0.380 5.041 4.660 0.001 0.000 0.270 29 W C 0.734 177.350 176.519 0.160 0.000 1.280 29 W CA -0.484 56.923 57.345 0.105 0.000 1.549 29 W CB -1.380 28.126 29.460 0.076 0.000 1.079 29 W HN -0.170 nan 8.180 nan 0.000 0.629 30 Q N 2.488 122.380 119.800 0.154 0.000 2.289 30 Q HA 0.310 4.651 4.340 0.000 0.000 0.273 30 Q C -0.706 175.494 176.000 0.332 0.000 1.029 30 Q CA 0.198 56.150 55.803 0.248 0.000 0.896 30 Q CB 0.871 29.668 28.738 0.099 0.000 1.182 30 Q HN 0.108 nan 8.270 nan 0.000 0.385 31 V N 3.295 123.437 119.914 0.380 0.000 2.815 31 V HA 0.612 4.732 4.120 0.000 0.000 0.314 31 V C -0.491 175.907 176.094 0.508 0.000 1.064 31 V CA -0.844 61.689 62.300 0.387 0.000 0.952 31 V CB 2.075 34.057 31.823 0.266 0.000 1.020 31 V HN 0.798 nan 8.190 nan 0.000 0.439 32 S N 3.550 119.505 115.700 0.424 0.000 2.478 32 S HA 0.712 5.183 4.470 0.000 0.000 0.312 32 S C -1.051 173.832 174.600 0.471 0.000 1.094 32 S CA -0.562 57.898 58.200 0.433 0.000 1.081 32 S CB 0.587 63.749 63.200 -0.062 0.000 1.007 32 S HN 0.572 nan 8.310 nan 0.000 0.475 33 L N 5.978 127.487 121.223 0.478 0.000 2.298 33 L HA 0.501 4.842 4.340 0.000 0.000 0.284 33 L C -0.056 177.184 176.870 0.617 0.000 1.013 33 L CA -0.582 54.539 54.840 0.469 0.000 0.824 33 L CB 1.163 43.379 42.059 0.262 0.000 1.221 33 L HN 0.699 nan 8.230 nan 0.000 0.418 34 H N 2.183 121.497 119.070 0.407 0.000 2.472 34 H HA 0.574 5.130 4.556 0.000 0.000 0.338 34 H C -0.360 175.016 175.328 0.080 0.000 1.133 34 H CA -0.835 55.364 56.048 0.252 0.000 1.216 34 H CB 2.328 32.270 29.762 0.300 0.000 1.497 34 H HN 0.680 nan 8.280 nan 0.000 0.500 35 A N 3.002 125.708 122.820 -0.190 0.000 2.312 35 A HA 0.249 4.569 4.320 0.000 0.000 0.326 35 A C -0.297 177.121 177.584 -0.277 0.000 1.172 35 A CA -0.764 50.895 52.037 -0.631 0.000 0.821 35 A CB 0.708 19.142 19.000 -0.942 0.000 1.166 35 A HN 0.574 nan 8.150 nan 0.000 0.493 36 L N 2.399 123.469 121.223 -0.255 0.000 2.771 36 L HA 0.216 4.556 4.340 0.000 0.000 0.278 36 L C 1.473 178.285 176.870 -0.097 0.000 1.175 36 L CA 2.317 57.083 54.840 -0.124 0.000 0.973 36 L CB -0.599 41.388 42.059 -0.120 0.000 1.286 36 L HN 1.520 nan 8.230 nan 0.000 0.481 37 G N 2.988 111.763 108.800 -0.042 0.000 2.143 37 G HA2 -0.318 3.642 3.960 0.000 0.000 0.248 37 G HA3 -0.318 3.642 3.960 0.000 0.000 0.248 37 G C 0.698 175.569 174.900 -0.048 0.000 0.991 37 G CA 0.631 45.710 45.100 -0.034 0.000 0.689 37 G HN 0.656 nan 8.290 nan 0.000 0.522 38 Q N -1.029 118.729 119.800 -0.070 0.000 2.157 38 Q HA 0.440 4.780 4.340 0.000 0.000 0.235 38 Q C 1.445 177.383 176.000 -0.103 0.000 0.803 38 Q CA 0.305 56.055 55.803 -0.088 0.000 0.967 38 Q CB 1.555 30.213 28.738 -0.134 0.000 1.150 38 Q HN 1.633 nan 8.270 nan 0.000 0.482 39 G N 1.853 110.595 108.800 -0.097 0.000 2.645 39 G HA2 -0.355 3.605 3.960 0.000 0.000 0.239 39 G HA3 -0.355 3.605 3.960 0.000 0.000 0.239 39 G C -0.518 174.006 174.900 -0.627 0.000 1.331 39 G CA -0.014 44.922 45.100 -0.274 0.000 0.890 39 G HN 0.533 nan 8.290 nan 0.000 0.572 40 H N 0.514 118.983 119.070 -1.003 0.000 3.070 40 H HA 0.364 4.920 4.556 0.000 0.000 0.313 40 H C 1.367 176.612 175.328 -0.139 0.000 0.997 40 H CA 0.695 56.383 56.048 -0.601 0.000 1.438 40 H CB 0.190 29.745 29.762 -0.346 0.000 1.455 40 H HN 0.428 nan 8.280 nan 0.000 0.575 41 I N 3.495 123.724 120.570 -0.568 0.000 3.812 41 I HA 0.092 4.263 4.170 0.000 0.000 0.292 41 I C 0.337 176.250 176.117 -0.339 0.000 1.206 41 I CA 0.420 61.556 61.300 -0.275 0.000 1.370 41 I CB -0.247 37.779 38.000 0.043 0.000 1.328 41 I HN 0.512 nan 8.210 nan 0.000 0.453 42 c N -0.185 118.199 118.600 -0.362 0.000 3.241 42 c HA 0.763 5.334 4.570 0.000 0.000 0.312 42 c C 0.581 174.737 174.090 0.110 0.000 1.350 42 c CA -0.732 55.517 56.329 -0.134 0.000 1.415 42 c CB 1.324 43.737 42.510 -0.162 0.000 1.770 42 c HN 0.486 nan 8.230 nan 0.000 0.466 43 G N -0.029 108.929 108.800 0.264 0.000 2.601 43 G HA2 0.902 4.862 3.960 0.000 0.000 0.317 43 G HA3 0.902 4.862 3.960 0.000 0.000 0.317 43 G C -0.836 174.205 174.900 0.235 0.000 1.246 43 G CA 0.271 45.605 45.100 0.389 0.000 1.012 43 G HN 1.433 nan 8.290 nan 0.000 0.494 44 A N -0.930 122.042 122.820 0.253 0.000 2.515 44 A HA 0.872 5.192 4.320 0.000 0.000 0.299 44 A C -0.504 177.217 177.584 0.227 0.000 1.179 44 A CA 0.109 52.261 52.037 0.193 0.000 0.656 44 A CB 1.094 20.181 19.000 0.145 0.000 1.306 44 A HN 2.014 nan 8.150 nan 0.000 0.459 45 S N -0.530 115.293 115.700 0.205 0.000 2.541 45 S HA 0.640 5.110 4.470 0.000 0.000 0.280 45 S C -1.101 173.629 174.600 0.217 0.000 1.112 45 S CA -0.543 57.804 58.200 0.245 0.000 0.925 45 S CB 1.352 64.685 63.200 0.222 0.000 1.067 45 S HN 1.633 nan 8.310 nan 0.000 0.479 46 L N 3.532 124.907 121.223 0.254 0.000 2.313 46 L HA 0.517 4.857 4.340 0.000 0.000 0.282 46 L C 0.505 177.483 176.870 0.181 0.000 1.092 46 L CA -0.092 54.880 54.840 0.218 0.000 0.831 46 L CB 0.320 42.517 42.059 0.230 0.000 1.159 46 L HN 0.875 nan 8.230 nan 0.000 0.442 47 I N 1.121 121.793 120.570 0.170 0.000 4.227 47 I HA 0.447 4.617 4.170 0.000 0.000 0.334 47 I C 0.275 176.482 176.117 0.150 0.000 1.341 47 I CA 0.273 61.644 61.300 0.118 0.000 1.123 47 I CB 0.199 38.259 38.000 0.100 0.000 1.097 47 I HN 0.597 nan 8.210 nan 0.000 0.399 48 S N -0.478 115.362 115.700 0.234 0.000 2.656 48 S HA 0.485 4.956 4.470 0.000 0.000 0.265 48 S C -2.599 172.190 174.600 0.315 0.000 1.132 48 S CA -0.637 57.736 58.200 0.288 0.000 0.819 48 S CB 0.933 64.282 63.200 0.249 0.000 1.119 48 S HN -0.194 nan 8.310 nan 0.000 0.476 49 P HA 0.097 nan 4.420 nan 0.000 0.218 49 P C 0.359 177.665 177.300 0.011 0.000 1.149 49 P CA 1.450 64.563 63.100 0.023 0.000 0.817 49 P CB -0.247 31.350 31.700 -0.172 0.000 0.785 50 N N -3.659 115.049 118.700 0.013 0.000 2.184 50 N HA 0.115 4.856 4.740 0.000 0.000 0.206 50 N C -0.549 174.697 175.510 -0.440 0.000 1.151 50 N CA -0.098 52.825 53.050 -0.211 0.000 0.878 50 N CB 0.151 38.464 38.487 -0.290 0.000 1.014 50 N HN 0.156 nan 8.380 nan 0.000 0.512 51 W N 0.702 122.000 121.300 -0.004 0.000 2.844 51 W HA 0.640 5.300 4.660 0.001 0.000 0.340 51 W C -0.797 175.725 176.519 0.006 0.000 1.093 51 W CA -0.635 56.697 57.345 -0.022 0.000 1.212 51 W CB 1.228 30.660 29.460 -0.046 0.000 1.422 51 W HN -0.312 nan 8.180 nan 0.000 0.515 52 L N 2.192 123.564 121.223 0.248 0.000 2.354 52 L HA 0.775 5.116 4.340 0.000 0.000 0.264 52 L C -0.672 176.297 176.870 0.165 0.000 1.008 52 L CA -1.458 53.482 54.840 0.167 0.000 0.819 52 L CB 1.714 43.825 42.059 0.088 0.000 1.339 52 L HN 0.024 nan 8.230 nan 0.000 0.420 53 V N 0.714 120.713 119.914 0.142 0.000 2.581 53 V HA 0.708 4.828 4.120 0.000 0.000 0.303 53 V C -0.149 176.015 176.094 0.116 0.000 1.041 53 V CA -0.036 62.340 62.300 0.127 0.000 0.907 53 V CB 1.883 33.784 31.823 0.130 0.000 0.994 53 V HN 0.873 nan 8.190 nan 0.000 0.442 54 S N 2.243 118.005 115.700 0.102 0.000 2.843 54 S HA 0.867 5.338 4.470 0.000 0.000 0.301 54 S C -1.020 173.616 174.600 0.061 0.000 1.206 54 S CA 0.122 58.380 58.200 0.098 0.000 0.875 54 S CB 1.687 64.967 63.200 0.133 0.000 1.248 54 S HN 1.127 nan 8.310 nan 0.000 0.555 55 A N 0.590 123.400 122.820 -0.017 0.000 2.305 55 A HA 0.771 5.091 4.320 0.000 0.000 0.322 55 A C 0.985 178.396 177.584 -0.288 0.000 1.187 55 A CA 0.114 52.075 52.037 -0.126 0.000 0.825 55 A CB 0.745 19.681 19.000 -0.107 0.000 1.164 55 A HN 1.289 nan 8.150 nan 0.000 0.498 56 A N 1.440 124.019 122.820 -0.401 0.000 1.972 56 A HA -0.157 4.163 4.320 0.000 0.000 0.219 56 A C 1.779 178.864 177.584 -0.833 0.000 1.169 56 A CA 1.791 53.453 52.037 -0.624 0.000 0.635 56 A CB -1.004 17.360 19.000 -1.060 0.000 0.810 56 A HN 1.106 nan 8.150 nan 0.000 0.446 57 H N -1.528 117.020 119.070 -0.870 0.000 2.518 57 H HA -0.101 4.455 4.556 0.000 0.000 0.289 57 H C 1.740 176.901 175.328 -0.278 0.000 1.051 57 H CA 1.460 57.231 56.048 -0.461 0.000 1.280 57 H CB -0.822 28.806 29.762 -0.224 0.000 1.380 57 H HN 0.433 nan 8.280 nan 0.000 0.566 58 c N 0.692 118.720 118.600 -0.954 0.000 2.448 58 c HA 0.064 4.634 4.570 0.000 0.000 0.280 58 c C 0.624 174.197 174.090 -0.860 0.000 1.398 58 c CA -0.092 55.657 56.329 -0.967 0.000 1.774 58 c CB -1.091 40.564 42.510 -1.425 0.000 1.888 58 c HN 0.413 nan 8.230 nan 0.000 0.519 59 Y N 0.023 120.264 120.300 -0.098 0.000 2.596 59 Y HA 0.406 4.956 4.550 0.000 0.000 0.326 59 Y C 0.286 176.240 175.900 0.090 0.000 1.167 59 Y CA -1.760 56.363 58.100 0.039 0.000 1.246 59 Y CB -0.217 38.191 38.460 -0.086 0.000 1.347 59 Y HN -0.155 nan 8.280 nan 0.000 0.515 60 D N 3.374 123.911 120.400 0.230 0.000 3.061 60 D HA -0.097 4.543 4.640 0.000 0.000 0.226 60 D C -1.424 175.020 176.300 0.241 0.000 1.168 60 D CA -0.645 53.454 54.000 0.165 0.000 0.822 60 D CB 0.629 41.492 40.800 0.104 0.000 1.152 60 D HN 0.257 nan 8.370 nan 0.000 0.555 61 P HA -0.213 nan 4.420 nan 0.000 0.217 61 P C 1.089 178.487 177.300 0.164 0.000 1.148 61 P CA 1.580 64.758 63.100 0.130 0.000 0.828 61 P CB -0.221 31.475 31.700 -0.006 0.000 0.783 62 T N -3.273 111.341 114.554 0.100 0.000 3.035 62 T HA -0.073 4.278 4.350 0.000 0.000 0.268 62 T C 1.690 176.418 174.700 0.047 0.000 1.109 62 T CA 0.671 62.804 62.100 0.056 0.000 1.119 62 T CB -0.657 68.224 68.868 0.021 0.000 0.900 62 T HN 0.088 nan 8.240 nan 0.000 0.503 63 Q N -0.312 119.519 119.800 0.052 0.000 2.444 63 Q HA 0.144 4.484 4.340 0.000 0.000 0.206 63 Q C -0.462 175.394 176.000 -0.239 0.000 0.948 63 Q CA 0.270 56.004 55.803 -0.116 0.000 0.946 63 Q CB -0.043 28.572 28.738 -0.204 0.000 1.027 63 Q HN 0.706 nan 8.270 nan 0.000 0.513 64 W N 0.280 121.583 121.300 0.005 0.000 2.647 64 W HA 0.428 5.088 4.660 0.001 0.000 0.353 64 W C -0.191 176.298 176.519 -0.049 0.000 1.080 64 W CA -0.524 56.827 57.345 0.010 0.000 1.208 64 W CB 1.415 30.892 29.460 0.029 0.000 1.396 64 W HN -0.400 nan 8.180 nan 0.000 0.573 65 T N 1.738 116.431 114.554 0.232 0.000 2.881 65 T HA 0.651 5.001 4.350 0.000 0.000 0.290 65 T C -0.882 173.736 174.700 -0.136 0.000 1.000 65 T CA -0.601 61.454 62.100 -0.074 0.000 0.978 65 T CB 1.309 70.022 68.868 -0.259 0.000 0.997 65 T HN 0.485 nan 8.240 nan 0.000 0.443 66 A N 3.020 125.687 122.820 -0.255 0.000 2.271 66 A HA 0.799 5.119 4.320 0.000 0.000 0.317 66 A C -0.909 176.471 177.584 -0.339 0.000 1.245 66 A CA -0.561 51.377 52.037 -0.165 0.000 0.857 66 A CB 0.104 19.063 19.000 -0.068 0.000 1.175 66 A HN 0.779 nan 8.150 nan 0.000 0.512 67 F N 2.756 122.708 119.950 0.003 0.000 2.361 67 F HA 0.476 5.003 4.527 0.000 0.000 0.364 67 F C -0.274 175.552 175.800 0.043 0.000 1.117 67 F CA -0.409 57.569 58.000 -0.036 0.000 1.071 67 F CB 1.475 40.379 39.000 -0.160 0.000 1.188 67 F HN 0.312 nan 8.300 nan 0.000 0.464 68 L N 2.360 123.704 121.223 0.201 0.000 2.322 68 L HA 0.678 5.018 4.340 0.000 0.000 0.279 68 L C 0.899 177.877 176.870 0.180 0.000 1.036 68 L CA -0.211 54.741 54.840 0.187 0.000 0.807 68 L CB 1.476 43.619 42.059 0.140 0.000 1.226 68 L HN 0.815 nan 8.230 nan 0.000 0.433 69 G N 1.748 110.654 108.800 0.177 0.000 2.179 69 G HA2 -0.262 3.698 3.960 0.000 0.000 0.260 69 G HA3 -0.262 3.698 3.960 0.000 0.000 0.260 69 G C -0.085 174.924 174.900 0.181 0.000 0.977 69 G CA 0.071 45.256 45.100 0.142 0.000 0.641 69 G HN 0.504 nan 8.290 nan 0.000 0.533 70 L N 0.020 121.387 121.223 0.240 0.000 2.439 70 L HA 0.695 5.035 4.340 0.000 0.000 0.269 70 L C 1.266 178.407 176.870 0.452 0.000 1.179 70 L CA 0.910 55.890 54.840 0.232 0.000 0.828 70 L CB 1.095 43.186 42.059 0.053 0.000 1.106 70 L HN 0.323 nan 8.230 nan 0.000 0.467 71 H N 0.471 119.706 119.070 0.276 0.000 2.348 71 H HA 0.315 4.871 4.556 0.000 0.000 0.233 71 H C -0.703 174.866 175.328 0.401 0.000 0.889 71 H CA 0.278 56.519 56.048 0.322 0.000 1.034 71 H CB 0.531 30.383 29.762 0.149 0.000 1.393 71 H HN 0.648 nan 8.280 nan 0.000 0.422 72 D N 0.217 120.716 120.400 0.166 0.000 2.502 72 D HA 0.118 4.758 4.640 0.000 0.000 0.249 72 D C 0.432 176.694 176.300 -0.063 0.000 1.092 72 D CA -0.338 53.696 54.000 0.057 0.000 0.839 72 D CB 1.836 42.673 40.800 0.062 0.000 1.264 72 D HN 0.148 nan 8.370 nan 0.000 0.511 73 Q N 1.406 121.117 119.800 -0.148 0.000 2.181 73 Q HA -0.115 4.226 4.340 0.000 0.000 0.205 73 Q C 1.547 177.450 176.000 -0.162 0.000 0.980 73 Q CA 1.160 56.806 55.803 -0.262 0.000 0.862 73 Q CB -0.223 28.368 28.738 -0.245 0.000 0.905 73 Q HN 0.593 nan 8.270 nan 0.000 0.429 74 S N -0.517 115.130 115.700 -0.087 0.000 2.603 74 S HA 0.030 4.500 4.470 0.000 0.000 0.220 74 S C 0.688 175.250 174.600 -0.063 0.000 0.967 74 S CA 0.026 58.189 58.200 -0.062 0.000 0.920 74 S CB 0.322 63.506 63.200 -0.027 0.000 0.773 74 S HN 0.071 nan 8.310 nan 0.000 0.529 75 Q N 1.207 120.958 119.800 -0.081 0.000 3.048 75 Q HA 0.294 4.634 4.340 0.000 0.000 0.337 75 Q C -0.663 175.269 176.000 -0.114 0.000 0.845 75 Q CA 0.025 55.791 55.803 -0.062 0.000 0.942 75 Q CB 0.739 29.475 28.738 -0.002 0.000 1.454 75 Q HN 0.532 nan 8.270 nan 0.000 0.392 76 R N 0.710 121.083 120.500 -0.211 0.000 3.907 76 R HA 0.436 4.776 4.340 0.000 0.000 0.241 76 R C 0.180 176.378 176.300 -0.170 0.000 1.784 76 R CA 0.390 56.276 56.100 -0.356 0.000 1.509 76 R CB -0.244 29.614 30.300 -0.737 0.000 1.275 76 R HN 0.455 nan 8.270 nan 0.000 0.642 77 A N 0.898 123.716 122.820 -0.004 0.000 2.437 77 A HA -0.109 4.211 4.320 0.000 0.000 0.686 77 A C -2.470 175.126 177.584 0.020 0.000 0.140 77 A CA -1.250 50.793 52.037 0.011 0.000 0.026 77 A CB -1.218 17.795 19.000 0.022 0.000 3.974 77 A HN 0.277 nan 8.150 nan 0.000 0.548 78 P HA 0.445 nan 4.420 nan 0.000 0.268 78 P C 1.248 178.561 177.300 0.022 0.000 1.204 78 P CA 1.726 64.836 63.100 0.016 0.000 0.768 78 P CB 0.664 32.368 31.700 0.008 0.000 0.842 79 G N 1.228 110.045 108.800 0.029 0.000 2.258 79 G HA2 -0.227 3.733 3.960 0.000 0.000 0.233 79 G HA3 -0.227 3.733 3.960 0.000 0.000 0.233 79 G C 0.121 175.055 174.900 0.057 0.000 1.006 79 G CA -0.145 44.977 45.100 0.035 0.000 0.620 79 G HN 0.556 nan 8.290 nan 0.000 0.511 80 V N 2.162 122.115 119.914 0.065 0.000 2.572 80 V HA 0.436 4.556 4.120 0.000 0.000 0.291 80 V C 0.580 176.740 176.094 0.110 0.000 1.039 80 V CA 0.457 62.816 62.300 0.098 0.000 1.055 80 V CB 1.358 33.233 31.823 0.086 0.000 0.969 80 V HN 0.498 nan 8.190 nan 0.000 0.482 81 Q N 3.282 123.158 119.800 0.127 0.000 2.309 81 Q HA 0.542 4.882 4.340 0.000 0.000 0.264 81 Q C -0.506 175.550 176.000 0.093 0.000 1.008 81 Q CA -0.536 55.323 55.803 0.093 0.000 0.853 81 Q CB 2.666 31.443 28.738 0.066 0.000 1.314 81 Q HN 0.804 nan 8.270 nan 0.000 0.448 82 E N 2.467 122.675 120.200 0.013 0.000 2.187 82 E HA 0.420 4.770 4.350 0.000 0.000 0.268 82 E C -1.038 175.452 176.600 -0.183 0.000 0.896 82 E CA -0.691 55.601 56.400 -0.179 0.000 0.766 82 E CB 0.978 30.597 29.700 -0.136 0.000 1.142 82 E HN 0.353 nan 8.360 nan 0.000 0.408 83 R N 2.990 123.336 120.500 -0.257 0.000 2.740 83 R HA 0.486 4.827 4.340 0.000 0.000 0.273 83 R C -0.546 175.645 176.300 -0.182 0.000 0.998 83 R CA -0.820 55.176 56.100 -0.173 0.000 0.900 83 R CB 1.874 32.101 30.300 -0.123 0.000 1.223 83 R HN 0.629 nan 8.270 nan 0.000 0.466 84 R N 1.018 121.439 120.500 -0.132 0.000 2.674 84 R HA 0.576 4.916 4.340 0.000 0.000 0.266 84 R C -0.161 176.078 176.300 -0.102 0.000 1.016 84 R CA -0.925 55.116 56.100 -0.099 0.000 1.062 84 R CB 1.096 31.351 30.300 -0.075 0.000 1.142 84 R HN 0.320 nan 8.270 nan 0.000 0.517 85 L N 1.768 122.948 121.223 -0.071 0.000 2.307 85 L HA 0.302 4.642 4.340 0.000 0.000 0.282 85 L C 1.358 178.161 176.870 -0.113 0.000 1.051 85 L CA -0.228 54.542 54.840 -0.117 0.000 0.804 85 L CB 1.496 43.488 42.059 -0.111 0.000 1.197 85 L HN 0.681 nan 8.230 nan 0.000 0.431 86 K N 2.817 123.114 120.400 -0.171 0.000 2.284 86 K HA 0.158 4.478 4.320 0.000 0.000 0.198 86 K C 0.540 177.059 176.600 -0.135 0.000 1.048 86 K CA 0.314 56.512 56.287 -0.149 0.000 0.987 86 K CB 0.671 33.055 32.500 -0.192 0.000 0.800 86 K HN 0.652 nan 8.250 nan 0.000 0.486 87 R N -0.048 120.344 120.500 -0.179 0.000 2.690 87 R HA 0.359 4.699 4.340 0.000 0.000 0.269 87 R C -1.887 174.314 176.300 -0.165 0.000 1.037 87 R CA -0.609 55.412 56.100 -0.131 0.000 0.877 87 R CB 1.237 31.485 30.300 -0.087 0.000 1.255 87 R HN 0.040 nan 8.270 nan 0.000 0.467 88 I N 4.605 125.095 120.570 -0.134 0.000 2.468 88 I HA 0.359 4.529 4.170 0.000 0.000 0.284 88 I C -0.598 175.469 176.117 -0.084 0.000 1.038 88 I CA -0.584 60.584 61.300 -0.220 0.000 1.083 88 I CB 1.955 39.736 38.000 -0.365 0.000 1.223 88 I HN 0.444 nan 8.210 nan 0.000 0.443 89 I N 5.253 125.812 120.570 -0.018 0.000 2.347 89 I HA 0.256 4.426 4.170 0.000 0.000 0.283 89 I C 0.218 176.419 176.117 0.139 0.000 1.058 89 I CA -0.116 61.219 61.300 0.059 0.000 1.202 89 I CB 1.017 39.041 38.000 0.039 0.000 1.386 89 I HN 0.464 nan 8.210 nan 0.000 0.475 90 S N 4.290 120.061 115.700 0.119 0.000 2.565 90 S HA 0.146 4.616 4.470 0.000 0.000 0.276 90 S C 0.127 174.833 174.600 0.175 0.000 1.326 90 S CA -0.380 57.897 58.200 0.128 0.000 1.045 90 S CB 0.423 63.675 63.200 0.087 0.000 0.918 90 S HN 0.447 nan 8.310 nan 0.000 0.505 91 H N 5.126 124.183 119.070 -0.021 0.000 3.034 91 H HA 0.026 4.583 4.556 0.000 0.000 0.324 91 H C -1.442 173.809 175.328 -0.128 0.000 1.015 91 H CA -1.216 54.635 56.048 -0.329 0.000 1.429 91 H CB 0.927 30.289 29.762 -0.666 0.000 1.429 91 H HN 0.388 nan 8.280 nan 0.000 0.585 92 P HA -0.180 nan 4.420 nan 0.000 0.218 92 P C 1.027 178.432 177.300 0.175 0.000 1.146 92 P CA 1.391 64.432 63.100 -0.098 0.000 0.813 92 P CB -0.107 31.415 31.700 -0.297 0.000 0.778 93 F N -2.146 117.899 119.950 0.158 0.000 2.765 93 F HA 0.141 4.669 4.527 0.000 0.000 0.302 93 F C 1.270 177.092 175.800 0.037 0.000 1.111 93 F CA -1.161 56.766 58.000 -0.121 0.000 1.359 93 F CB -0.293 38.209 39.000 -0.830 0.000 1.097 93 F HN -0.188 nan 8.300 nan 0.000 0.577 94 F N 2.913 122.986 119.950 0.205 0.000 2.607 94 F HA 0.041 4.568 4.527 0.000 0.000 0.374 94 F C 0.162 176.025 175.800 0.104 0.000 1.104 94 F CA -0.221 57.864 58.000 0.141 0.000 1.296 94 F CB 0.241 39.277 39.000 0.059 0.000 1.085 94 F HN -0.120 nan 8.300 nan 0.000 0.584 95 N N 5.293 123.411 118.700 -0.970 0.000 2.448 95 N HA 0.093 4.833 4.740 0.000 0.000 0.279 95 N C 0.395 175.239 175.510 -1.110 0.000 1.025 95 N CA -0.328 52.264 53.050 -0.764 0.000 0.898 95 N CB 0.997 39.351 38.487 -0.223 0.000 1.303 95 N HN 0.796 nan 8.380 nan 0.000 0.495 96 D N 2.938 122.839 120.400 -0.832 0.000 2.218 96 D HA -0.196 4.444 4.640 0.000 0.000 0.204 96 D C 1.142 177.508 176.300 0.110 0.000 0.976 96 D CA 0.907 54.710 54.000 -0.329 0.000 0.853 96 D CB -0.101 40.689 40.800 -0.016 0.000 0.939 96 D HN 0.503 nan 8.370 nan 0.000 0.481 97 F N 1.935 121.836 119.950 -0.081 0.000 2.220 97 F HA -0.044 4.483 4.527 0.000 0.000 0.290 97 F C 2.670 178.446 175.800 -0.039 0.000 1.080 97 F CA 1.892 59.873 58.000 -0.032 0.000 1.318 97 F CB -0.105 38.856 39.000 -0.065 0.000 1.063 97 F HN 0.024 nan 8.300 nan 0.000 0.498 98 T N -3.581 111.012 114.554 0.065 0.000 3.051 98 T HA 0.012 4.362 4.350 0.000 0.000 0.255 98 T C 0.899 175.617 174.700 0.031 0.000 1.085 98 T CA 0.598 62.671 62.100 -0.045 0.000 1.109 98 T CB -0.369 68.540 68.868 0.070 0.000 0.921 98 T HN 0.256 nan 8.240 nan 0.000 0.488 99 F N 0.865 120.678 119.950 -0.228 0.000 2.840 99 F HA -0.106 4.422 4.527 0.000 0.000 0.310 99 F C 0.277 176.154 175.800 0.129 0.000 0.688 99 F CA 0.203 58.164 58.000 -0.065 0.000 1.286 99 F CB -2.139 36.718 39.000 -0.238 0.000 1.612 99 F HN 0.299 nan 8.300 nan 0.000 0.335 100 D N -0.397 120.105 120.400 0.169 0.000 2.423 100 D HA 0.174 4.814 4.640 0.000 0.000 0.238 100 D C 0.542 177.045 176.300 0.339 0.000 1.142 100 D CA 0.716 54.842 54.000 0.211 0.000 0.884 100 D CB 0.141 41.092 40.800 0.251 0.000 1.199 100 D HN 0.212 nan 8.370 nan 0.000 0.438 101 Y N -0.241 120.168 120.300 0.181 0.000 3.389 101 Y HA -0.255 4.295 4.550 0.000 0.000 0.213 101 Y C 0.237 176.194 175.900 0.095 0.000 1.272 101 Y CA 0.562 58.697 58.100 0.058 0.000 1.444 101 Y CB -1.434 37.000 38.460 -0.044 0.000 1.445 101 Y HN 0.358 nan 8.280 nan 0.000 0.583 102 D N 1.821 122.349 120.400 0.212 0.000 2.551 102 D HA 0.430 5.070 4.640 0.000 0.000 0.223 102 D C -0.096 176.152 176.300 -0.086 0.000 1.144 102 D CA 0.388 54.440 54.000 0.086 0.000 1.025 102 D CB -0.241 40.685 40.800 0.210 0.000 1.085 102 D HN 0.471 nan 8.370 nan 0.000 0.506 103 I N 0.892 121.342 120.570 -0.200 0.000 2.841 103 I HA 0.667 4.838 4.170 0.000 0.000 0.298 103 I C -1.844 174.242 176.117 -0.053 0.000 1.304 103 I CA -0.653 60.539 61.300 -0.179 0.000 1.019 103 I CB 1.818 39.553 38.000 -0.441 0.000 1.282 103 I HN 0.260 nan 8.210 nan 0.000 0.432 104 A N 6.788 129.652 122.820 0.073 0.000 2.572 104 A HA 0.808 5.128 4.320 0.000 0.000 0.295 104 A C -2.107 175.557 177.584 0.134 0.000 1.072 104 A CA -0.532 51.592 52.037 0.144 0.000 0.691 104 A CB 1.779 20.821 19.000 0.071 0.000 1.291 104 A HN 0.595 nan 8.150 nan 0.000 0.404 105 L N 1.679 122.967 121.223 0.108 0.000 2.333 105 L HA 0.564 4.905 4.340 0.000 0.000 0.280 105 L C -0.999 175.950 176.870 0.131 0.000 1.004 105 L CA -0.338 54.566 54.840 0.108 0.000 0.820 105 L CB 1.491 43.510 42.059 -0.067 0.000 1.247 105 L HN 0.581 nan 8.230 nan 0.000 0.416 106 L N 3.157 124.441 121.223 0.100 0.000 2.305 106 L HA 0.497 4.837 4.340 0.000 0.000 0.284 106 L C -0.118 176.622 176.870 -0.217 0.000 1.013 106 L CA -0.449 54.322 54.840 -0.116 0.000 0.819 106 L CB 1.876 43.782 42.059 -0.254 0.000 1.227 106 L HN 0.605 nan 8.230 nan 0.000 0.417 107 E N 3.875 123.746 120.200 -0.549 0.000 2.200 107 E HA 0.403 4.754 4.350 0.000 0.000 0.283 107 E C -0.870 175.373 176.600 -0.596 0.000 1.015 107 E CA -0.684 55.055 56.400 -1.101 0.000 0.819 107 E CB 1.130 29.992 29.700 -1.397 0.000 1.081 107 E HN 0.497 nan 8.360 nan 0.000 0.397 108 L N 4.031 124.946 121.223 -0.514 0.000 2.439 108 L HA 0.046 4.386 4.340 0.000 0.000 0.269 108 L C 1.746 178.450 176.870 -0.277 0.000 1.179 108 L CA -0.309 54.347 54.840 -0.306 0.000 0.828 108 L CB 0.602 42.528 42.059 -0.221 0.000 1.106 108 L HN 0.688 nan 8.230 nan 0.000 0.467 109 E N 1.912 121.995 120.200 -0.194 0.000 2.110 109 E HA -0.090 4.261 4.350 0.000 0.000 0.193 109 E C 0.291 176.808 176.600 -0.139 0.000 0.988 109 E CA 1.263 57.570 56.400 -0.154 0.000 0.804 109 E CB 0.333 29.965 29.700 -0.114 0.000 0.745 109 E HN 0.460 nan 8.360 nan 0.000 0.458 110 K N 0.063 120.385 120.400 -0.130 0.000 2.469 110 K HA 0.351 4.671 4.320 0.000 0.000 0.254 110 K C -2.800 173.734 176.600 -0.110 0.000 0.939 110 K CA -2.383 53.840 56.287 -0.108 0.000 0.812 110 K CB 2.021 34.472 32.500 -0.082 0.000 1.301 110 K HN -0.274 nan 8.250 nan 0.000 0.433 111 P HA -0.053 nan 4.420 nan 0.000 0.264 111 P C -1.201 176.053 177.300 -0.077 0.000 1.183 111 P CA 0.105 63.143 63.100 -0.102 0.000 0.763 111 P CB 0.719 32.355 31.700 -0.108 0.000 0.807 112 A N 2.655 125.444 122.820 -0.051 0.000 2.351 112 A HA 0.231 4.552 4.320 0.000 0.000 0.257 112 A C 0.189 177.766 177.584 -0.012 0.000 1.087 112 A CA -0.279 51.768 52.037 0.016 0.000 0.798 112 A CB 0.030 19.102 19.000 0.120 0.000 1.033 112 A HN 0.583 nan 8.150 nan 0.000 0.488 113 E N 1.452 121.684 120.200 0.053 0.000 2.113 113 E HA 0.334 4.684 4.350 0.000 0.000 0.273 113 E C -1.293 175.434 176.600 0.211 0.000 0.924 113 E CA -0.328 56.098 56.400 0.044 0.000 0.764 113 E CB 0.517 30.234 29.700 0.029 0.000 1.104 113 E HN 0.668 nan 8.360 nan 0.000 0.406 114 Y N 2.974 123.288 120.300 0.023 0.000 2.526 114 Y HA 0.083 4.633 4.550 0.000 0.000 0.330 114 Y C 1.024 176.936 175.900 0.020 0.000 1.156 114 Y CA -0.167 57.951 58.100 0.029 0.000 1.419 114 Y CB 0.929 39.408 38.460 0.032 0.000 1.250 114 Y HN 0.597 nan 8.280 nan 0.000 0.540 115 S N -0.697 115.097 115.700 0.156 0.000 2.727 115 S HA 0.153 4.623 4.470 0.000 0.000 0.278 115 S C 0.480 175.093 174.600 0.022 0.000 1.186 115 S CA -0.309 57.936 58.200 0.075 0.000 0.836 115 S CB 0.926 64.163 63.200 0.061 0.000 1.186 115 S HN 0.634 nan 8.310 nan 0.000 0.499 116 S N 0.221 115.919 115.700 -0.002 0.000 2.474 116 S HA 0.035 4.506 4.470 0.000 0.000 0.235 116 S C 1.354 175.914 174.600 -0.067 0.000 0.997 116 S CA 0.802 58.979 58.200 -0.039 0.000 0.949 116 S CB -0.777 62.397 63.200 -0.043 0.000 0.766 116 S HN 0.646 nan 8.310 nan 0.000 0.517 117 M N 0.727 120.303 119.600 -0.040 0.000 2.367 117 M HA 0.301 4.781 4.480 0.000 0.000 0.256 117 M C -0.625 175.660 176.300 -0.026 0.000 1.091 117 M CA 0.188 55.460 55.300 -0.047 0.000 1.049 117 M CB 1.049 33.641 32.600 -0.013 0.000 1.406 117 M HN 0.062 nan 8.290 nan 0.000 0.498 118 V N 1.796 121.710 119.914 0.001 0.000 2.419 118 V HA 0.472 4.593 4.120 0.000 0.000 0.287 118 V C -0.603 175.477 176.094 -0.023 0.000 1.017 118 V CA -0.592 61.731 62.300 0.037 0.000 0.844 118 V CB 1.784 33.674 31.823 0.112 0.000 1.011 118 V HN 0.287 nan 8.190 nan 0.000 0.429 119 R N 6.327 126.794 120.500 -0.055 0.000 2.626 119 R HA 0.552 4.893 4.340 0.000 0.000 0.274 119 R C -3.069 173.249 176.300 0.031 0.000 1.031 119 R CA -1.727 54.268 56.100 -0.175 0.000 0.898 119 R CB 3.572 33.834 30.300 -0.065 0.000 1.222 119 R HN 0.417 nan 8.270 nan 0.000 0.455 120 P HA 0.125 nan 4.420 nan 0.000 0.274 120 P C -0.409 176.899 177.300 0.013 0.000 1.231 120 P CA -0.266 62.847 63.100 0.022 0.000 0.790 120 P CB 1.173 32.846 31.700 -0.046 0.000 0.951 121 I N 1.692 122.202 120.570 -0.099 0.000 2.612 121 I HA 0.186 4.356 4.170 0.000 0.000 0.295 121 I C -0.095 175.748 176.117 -0.457 0.000 1.011 121 I CA -0.598 60.354 61.300 -0.580 0.000 1.326 121 I CB 0.851 38.402 38.000 -0.749 0.000 1.427 121 I HN 0.339 nan 8.210 nan 0.000 0.537 122 C N 6.639 125.524 119.300 -0.692 0.000 2.536 122 C HA 0.384 4.844 4.460 0.000 0.000 0.396 122 C C 0.209 174.885 174.990 -0.522 0.000 1.279 122 C CA -0.668 57.872 59.018 -0.797 0.000 2.148 122 C CB -0.079 26.620 27.740 -1.734 0.000 2.584 122 C HN 0.509 nan 8.230 nan 0.000 0.579 123 L N 5.545 126.637 121.223 -0.218 0.000 2.307 123 L HA 0.423 4.763 4.340 0.000 0.000 0.282 123 L C -1.840 175.201 176.870 0.285 0.000 1.051 123 L CA -1.270 53.607 54.840 0.061 0.000 0.804 123 L CB 1.240 43.337 42.059 0.064 0.000 1.197 123 L HN 0.486 nan 8.230 nan 0.000 0.431 124 P HA 0.156 nan 4.420 nan 0.000 0.285 124 P C -1.084 176.326 177.300 0.184 0.000 1.259 124 P CA -0.593 62.693 63.100 0.310 0.000 0.794 124 P CB 1.190 33.099 31.700 0.350 0.000 0.940 125 D N 1.423 121.882 120.400 0.099 0.000 2.378 125 D HA 0.081 4.722 4.640 0.000 0.000 0.238 125 D C 1.620 177.974 176.300 0.090 0.000 1.180 125 D CA 0.039 54.089 54.000 0.083 0.000 0.895 125 D CB 0.508 41.333 40.800 0.042 0.000 1.192 125 D HN 0.353 nan 8.370 nan 0.000 0.438 126 A N 1.162 124.026 122.820 0.074 0.000 1.986 126 A HA -0.192 4.128 4.320 0.000 0.000 0.220 126 A C 1.868 179.468 177.584 0.028 0.000 1.171 126 A CA 2.166 54.237 52.037 0.057 0.000 0.640 126 A CB -0.458 18.570 19.000 0.047 0.000 0.811 126 A HN 0.507 nan 8.150 nan 0.000 0.451 127 S N -1.549 114.161 115.700 0.018 0.000 2.575 127 S HA 0.087 4.557 4.470 0.000 0.000 0.215 127 S C 0.582 175.152 174.600 -0.049 0.000 0.966 127 S CA 0.041 58.231 58.200 -0.016 0.000 0.911 127 S CB -0.551 62.639 63.200 -0.017 0.000 0.780 127 S HN 0.654 nan 8.310 nan 0.000 0.514 128 H N 1.151 120.141 119.070 -0.134 0.000 2.732 128 H HA 0.520 5.076 4.556 0.000 0.000 0.351 128 H C -0.898 174.256 175.328 -0.290 0.000 1.090 128 H CA 0.148 56.042 56.048 -0.256 0.000 1.431 128 H CB 0.818 30.359 29.762 -0.368 0.000 1.447 128 H HN 0.056 nan 8.280 nan 0.000 0.582 129 V N 6.727 125.983 119.914 -1.096 0.000 2.483 129 V HA 0.171 4.291 4.120 0.000 0.000 0.297 129 V C -0.768 174.804 176.094 -0.871 0.000 1.027 129 V CA -0.725 61.155 62.300 -0.701 0.000 0.855 129 V CB 0.935 32.544 31.823 -0.356 0.000 0.995 129 V HN 0.621 nan 8.190 nan 0.000 0.424 130 F N 7.069 126.847 119.950 -0.288 0.000 2.413 130 F HA 0.399 4.926 4.527 0.001 0.000 0.359 130 F C -1.329 174.397 175.800 -0.122 0.000 1.122 130 F CA -2.210 55.714 58.000 -0.126 0.000 1.160 130 F CB 0.683 39.671 39.000 -0.020 0.000 1.146 130 F HN 0.324 nan 8.300 nan 0.000 0.514 131 P HA 0.152 nan 4.420 nan 0.000 0.271 131 P C -0.591 176.708 177.300 -0.002 0.000 1.218 131 P CA -0.373 62.715 63.100 -0.019 0.000 0.780 131 P CB 0.926 32.603 31.700 -0.037 0.000 0.901 132 A N 1.969 124.776 122.820 -0.022 0.000 2.531 132 A HA 0.398 4.718 4.320 0.000 0.000 0.236 132 A C 1.535 179.099 177.584 -0.034 0.000 1.062 132 A CA 0.832 52.849 52.037 -0.033 0.000 0.760 132 A CB -1.293 17.687 19.000 -0.034 0.000 0.995 132 A HN 0.946 nan 8.150 nan 0.000 0.501 133 G N 0.932 109.700 108.800 -0.052 0.000 2.241 133 G HA2 -0.268 3.692 3.960 0.000 0.000 0.244 133 G HA3 -0.268 3.692 3.960 0.000 0.000 0.244 133 G C 0.499 175.374 174.900 -0.041 0.000 0.998 133 G CA 0.680 45.754 45.100 -0.045 0.000 0.621 133 G HN 1.047 nan 8.290 nan 0.000 0.519 134 K N 1.498 121.880 120.400 -0.029 0.000 2.401 134 K HA 0.574 4.894 4.320 0.000 0.000 0.278 134 K C 0.850 177.416 176.600 -0.057 0.000 1.018 134 K CA 0.210 56.493 56.287 -0.008 0.000 0.981 134 K CB 0.407 32.937 32.500 0.050 0.000 0.933 134 K HN 0.674 nan 8.250 nan 0.000 0.477 135 A N 5.501 128.296 122.820 -0.041 0.000 2.454 135 A HA 0.338 4.658 4.320 0.000 0.000 0.260 135 A C -0.334 177.178 177.584 -0.121 0.000 1.106 135 A CA -0.328 51.639 52.037 -0.115 0.000 0.780 135 A CB 0.045 19.002 19.000 -0.073 0.000 1.044 135 A HN 0.589 nan 8.150 nan 0.000 0.498 136 I N 0.596 121.010 120.570 -0.261 0.000 2.892 136 I HA 0.432 4.602 4.170 0.000 0.000 0.306 136 I C -1.025 174.879 176.117 -0.356 0.000 1.078 136 I CA -0.844 60.335 61.300 -0.202 0.000 1.032 136 I CB 1.834 39.674 38.000 -0.266 0.000 1.229 136 I HN 0.830 nan 8.210 nan 0.000 0.435 137 W N 3.243 124.508 121.300 -0.059 0.000 2.529 137 W HA 0.640 5.300 4.660 0.000 0.000 0.321 137 W C -0.260 176.116 176.519 -0.238 0.000 1.047 137 W CA -0.777 56.502 57.345 -0.110 0.000 1.216 137 W CB 1.699 31.145 29.460 -0.024 0.000 1.357 137 W HN 0.137 nan 8.180 nan 0.000 0.489 138 V N 4.560 124.438 119.914 -0.060 0.000 2.513 138 V HA 0.832 4.952 4.120 0.000 0.000 0.299 138 V C -0.358 175.625 176.094 -0.185 0.000 1.035 138 V CA -0.308 61.933 62.300 -0.099 0.000 0.889 138 V CB 1.582 33.383 31.823 -0.036 0.000 0.988 138 V HN 0.587 nan 8.190 nan 0.000 0.440 139 T N 2.591 117.000 114.554 -0.242 0.000 2.906 139 T HA 0.981 5.331 4.350 0.000 0.000 0.295 139 T C -0.207 174.332 174.700 -0.269 0.000 1.061 139 T CA -0.229 61.637 62.100 -0.389 0.000 1.000 139 T CB 1.704 70.133 68.868 -0.731 0.000 1.103 139 T HN 1.738 nan 8.240 nan 0.000 0.486 140 G N -0.316 108.257 108.800 -0.379 0.000 2.316 140 G HA2 0.366 4.326 3.960 0.000 0.000 0.296 140 G HA3 0.366 4.326 3.960 0.000 0.000 0.296 140 G C -1.177 173.488 174.900 -0.392 0.000 1.399 140 G CA -0.847 44.065 45.100 -0.313 0.000 0.833 140 G HN 0.676 nan 8.290 nan 0.000 0.565 141 W N 1.108 122.333 121.300 -0.126 0.000 3.239 141 W HA 0.365 5.025 4.660 0.000 0.000 0.368 141 W C 1.186 177.661 176.519 -0.075 0.000 1.154 141 W CA -0.041 57.185 57.345 -0.198 0.000 1.860 141 W CB 0.751 29.919 29.460 -0.487 0.000 1.094 141 W HN 0.821 nan 8.180 nan 0.000 0.643 142 G N -0.058 108.850 108.800 0.181 0.000 2.683 142 G HA2 0.019 3.979 3.960 0.000 0.000 0.260 142 G HA3 0.019 3.979 3.960 0.000 0.000 0.260 142 G C -0.240 174.796 174.900 0.226 0.000 1.238 142 G CA -0.475 44.740 45.100 0.192 0.000 0.934 142 G HN 0.256 nan 8.290 nan 0.000 0.534 143 H N -1.216 117.913 119.070 0.098 0.000 3.038 143 H HA 0.041 4.597 4.556 0.000 0.000 0.338 143 H C 1.384 176.746 175.328 0.057 0.000 1.041 143 H CA 0.600 56.688 56.048 0.066 0.000 1.394 143 H CB 0.717 30.509 29.762 0.049 0.000 1.357 143 H HN 0.537 nan 8.280 nan 0.000 0.600 144 T N 0.013 114.663 114.554 0.159 0.000 3.086 144 T HA 0.076 4.427 4.350 0.000 0.000 0.250 144 T C 0.529 175.284 174.700 0.093 0.000 1.074 144 T CA -0.121 62.039 62.100 0.099 0.000 0.988 144 T CB 0.565 69.469 68.868 0.060 0.000 0.988 144 T HN 0.391 nan 8.240 nan 0.000 0.530 145 Q N 0.216 120.082 119.800 0.110 0.000 2.391 145 Q HA 0.304 4.644 4.340 0.000 0.000 0.279 145 Q C -1.969 174.118 176.000 0.146 0.000 1.028 145 Q CA -0.905 54.960 55.803 0.104 0.000 0.836 145 Q CB 2.117 30.882 28.738 0.046 0.000 1.414 145 Q HN 0.447 nan 8.270 nan 0.000 0.397 146 Y N 0.934 121.280 120.300 0.076 0.000 2.496 146 Y HA 0.348 4.898 4.550 0.000 0.000 0.334 146 Y C 1.197 177.140 175.900 0.072 0.000 1.080 146 Y CA 1.744 59.900 58.100 0.092 0.000 1.355 146 Y CB 0.305 38.799 38.460 0.057 0.000 1.193 146 Y HN 0.840 nan 8.280 nan 0.000 0.523 147 G N 3.501 111.987 108.800 -0.524 0.000 2.137 147 G HA2 -0.177 3.783 3.960 0.000 0.000 0.237 147 G HA3 -0.177 3.783 3.960 0.000 0.000 0.237 147 G C 0.273 175.033 174.900 -0.233 0.000 1.002 147 G CA 0.077 44.929 45.100 -0.413 0.000 0.702 147 G HN 1.247 nan 8.290 nan 0.000 0.515 151 G N 0.022 108.864 108.800 0.069 0.000 2.744 151 G HA2 0.546 4.506 3.960 0.000 0.000 0.257 151 G HA3 0.546 4.506 3.960 0.000 0.000 0.257 151 G C 0.138 175.114 174.900 0.125 0.000 1.244 151 G CA -0.292 44.939 45.100 0.218 0.000 0.916 151 G HN 1.407 nan 8.290 nan 0.000 0.564 152 A N -0.585 122.325 122.820 0.151 0.000 2.337 152 A HA 0.632 4.952 4.320 0.000 0.000 0.329 152 A C 1.051 178.746 177.584 0.184 0.000 1.146 152 A CA -0.723 51.387 52.037 0.122 0.000 0.800 152 A CB 1.319 20.367 19.000 0.080 0.000 1.220 152 A HN 0.583 nan 8.150 nan 0.000 0.472 153 L N 1.687 122.981 121.223 0.119 0.000 2.068 153 L HA 0.035 4.375 4.340 0.000 0.000 0.204 153 L C 0.259 177.244 176.870 0.190 0.000 1.076 153 L CA 0.825 55.731 54.840 0.109 0.000 0.753 153 L CB -0.189 41.896 42.059 0.043 0.000 0.910 153 L HN 0.527 nan 8.230 nan 0.000 0.439 154 I N 1.329 121.948 120.570 0.081 0.000 2.365 154 I HA 0.093 4.264 4.170 0.000 0.000 0.291 154 I C 0.218 176.225 176.117 -0.184 0.000 1.004 154 I CA -0.855 60.395 61.300 -0.085 0.000 1.311 154 I CB 1.061 38.985 38.000 -0.127 0.000 1.401 154 I HN -0.058 nan 8.210 nan 0.000 0.491 155 L N 7.373 128.345 121.223 -0.418 0.000 2.615 155 L HA -0.068 4.273 4.340 0.000 0.000 0.284 155 L C 0.197 176.810 176.870 -0.429 0.000 1.237 155 L CA 0.970 55.306 54.840 -0.841 0.000 0.905 155 L CB -0.032 41.571 42.059 -0.760 0.000 1.149 155 L HN 0.501 nan 8.230 nan 0.000 0.499 156 Q N 4.777 124.319 119.800 -0.431 0.000 2.257 156 Q HA 0.499 4.839 4.340 0.000 0.000 0.262 156 Q C -0.888 174.975 176.000 -0.228 0.000 0.997 156 Q CA -0.624 55.052 55.803 -0.212 0.000 0.873 156 Q CB 1.985 30.644 28.738 -0.132 0.000 1.312 156 Q HN 0.694 nan 8.270 nan 0.000 0.450 157 K N -1.080 119.272 120.400 -0.081 0.000 2.464 157 K HA 0.863 5.184 4.320 0.000 0.000 0.253 157 K C -0.678 176.024 176.600 0.171 0.000 0.933 157 K CA -1.014 55.246 56.287 -0.044 0.000 0.801 157 K CB 2.001 34.517 32.500 0.026 0.000 1.271 157 K HN 0.572 nan 8.250 nan 0.000 0.430 158 G N 1.209 110.117 108.800 0.179 0.000 2.667 158 G HA2 0.319 4.279 3.960 0.000 0.000 0.298 158 G HA3 0.319 4.279 3.960 0.000 0.000 0.298 158 G C -1.736 173.088 174.900 -0.128 0.000 1.377 158 G CA -0.613 44.547 45.100 0.101 0.000 0.964 158 G HN 0.673 nan 8.290 nan 0.000 0.493 159 E N 0.913 120.870 120.200 -0.405 0.000 2.156 159 E HA 0.604 4.954 4.350 0.000 0.000 0.279 159 E C 0.026 176.439 176.600 -0.311 0.000 0.965 159 E CA -0.643 55.248 56.400 -0.849 0.000 0.789 159 E CB 1.075 30.074 29.700 -1.169 0.000 1.098 159 E HN 0.547 nan 8.360 nan 0.000 0.397 160 I N 0.144 120.463 120.570 -0.417 0.000 3.322 160 I HA 0.649 4.819 4.170 0.000 0.000 0.313 160 I C -0.776 175.002 176.117 -0.566 0.000 1.129 160 I CA -1.421 59.569 61.300 -0.517 0.000 0.963 160 I CB 2.148 39.878 38.000 -0.449 0.000 1.273 160 I HN 0.323 nan 8.210 nan 0.000 0.473 161 R N 0.964 121.018 120.500 -0.743 0.000 2.750 161 R HA 0.630 4.970 4.340 0.000 0.000 0.281 161 R C -1.293 174.787 176.300 -0.366 0.000 0.972 161 R CA -1.016 54.809 56.100 -0.459 0.000 0.912 161 R CB 2.687 32.764 30.300 -0.371 0.000 1.187 161 R HN 0.444 nan 8.270 nan 0.000 0.464 162 V N 4.360 124.131 119.914 -0.238 0.000 2.585 162 V HA 0.085 4.206 4.120 0.000 0.000 0.296 162 V C 0.550 176.557 176.094 -0.146 0.000 1.035 162 V CA 0.508 62.701 62.300 -0.178 0.000 1.084 162 V CB 0.333 32.098 31.823 -0.096 0.000 0.953 162 V HN 0.531 nan 8.190 nan 0.000 0.483 163 I N 4.511 125.002 120.570 -0.132 0.000 2.437 163 I HA 0.289 4.459 4.170 0.000 0.000 0.298 163 I C 0.687 176.765 176.117 -0.065 0.000 0.984 163 I CA -0.517 60.723 61.300 -0.100 0.000 1.214 163 I CB 1.274 39.210 38.000 -0.107 0.000 1.365 163 I HN 0.644 nan 8.210 nan 0.000 0.469 164 N N 4.243 122.913 118.700 -0.050 0.000 2.357 164 N HA -0.139 4.602 4.740 0.000 0.000 0.257 164 N C 0.707 176.198 175.510 -0.032 0.000 1.250 164 N CA 0.419 53.447 53.050 -0.036 0.000 0.862 164 N CB 1.057 39.526 38.487 -0.029 0.000 1.066 164 N HN 0.612 nan 8.380 nan 0.000 0.468 165 Q N 2.912 122.697 119.800 -0.025 0.000 2.096 165 Q HA -0.122 4.218 4.340 0.000 0.000 0.204 165 Q C 1.410 177.401 176.000 -0.015 0.000 0.982 165 Q CA 2.260 58.052 55.803 -0.019 0.000 0.850 165 Q CB -0.368 28.361 28.738 -0.014 0.000 0.901 165 Q HN 0.783 nan 8.270 nan 0.000 0.422 166 T N -0.404 114.142 114.554 -0.015 0.000 2.684 166 T HA -0.151 4.200 4.350 0.000 0.000 0.267 166 T C 1.734 176.427 174.700 -0.012 0.000 1.036 166 T CA 1.802 63.896 62.100 -0.011 0.000 1.148 166 T CB -0.661 68.200 68.868 -0.011 0.000 0.863 166 T HN 0.409 nan 8.240 nan 0.000 0.436 167 T N 1.125 115.669 114.554 -0.017 0.000 2.720 167 T HA -0.163 4.188 4.350 0.000 0.000 0.268 167 T C 2.273 176.959 174.700 -0.023 0.000 1.037 167 T CA 1.231 63.319 62.100 -0.020 0.000 1.144 167 T CB -0.891 67.962 68.868 -0.025 0.000 0.864 167 T HN 0.510 nan 8.240 nan 0.000 0.444 168 c N 1.812 120.395 118.600 -0.029 0.000 2.413 168 c HA -0.141 4.430 4.570 0.000 0.000 0.278 168 c C 2.668 176.748 174.090 -0.017 0.000 1.224 168 c CA 1.325 57.632 56.329 -0.036 0.000 1.732 168 c CB -1.208 41.278 42.510 -0.040 0.000 2.050 168 c HN 0.639 nan 8.230 nan 0.000 0.463 169 E N 0.495 120.693 120.200 -0.003 0.000 2.097 169 E HA -0.213 4.138 4.350 0.000 0.000 0.196 169 E C 1.802 178.409 176.600 0.011 0.000 1.000 169 E CA 1.714 58.121 56.400 0.013 0.000 0.804 169 E CB -0.275 29.432 29.700 0.012 0.000 0.740 169 E HN 0.656 nan 8.360 nan 0.000 0.454 170 N N 0.462 119.163 118.700 0.001 0.000 2.309 170 N HA -0.080 4.661 4.740 0.000 0.000 0.182 170 N C 1.803 177.311 175.510 -0.002 0.000 1.018 170 N CA 0.740 53.790 53.050 0.000 0.000 0.876 170 N CB -0.052 38.432 38.487 -0.004 0.000 0.972 170 N HN 0.185 nan 8.380 nan 0.000 0.434 171 L N -0.135 121.083 121.223 -0.008 0.000 2.109 171 L HA 0.045 4.386 4.340 0.000 0.000 0.207 171 L C 0.508 177.377 176.870 -0.002 0.000 1.086 171 L CA 0.757 55.589 54.840 -0.014 0.000 0.760 171 L CB 0.005 42.045 42.059 -0.031 0.000 0.910 171 L HN 0.020 nan 8.230 nan 0.000 0.437 172 L N 1.346 122.577 121.223 0.013 0.000 2.679 172 L HA 0.301 4.641 4.340 0.000 0.000 0.238 172 L C -2.206 174.699 176.870 0.059 0.000 1.330 172 L CA -1.713 53.158 54.840 0.052 0.000 0.935 172 L CB 0.591 42.709 42.059 0.098 0.000 1.243 172 L HN -0.120 nan 8.230 nan 0.000 0.484 173 P HA -0.113 nan 4.420 nan 0.000 0.263 173 P C -0.159 177.158 177.300 0.028 0.000 1.175 173 P CA 0.540 63.656 63.100 0.026 0.000 0.761 173 P CB 0.733 32.442 31.700 0.015 0.000 0.794 174 Q N 0.565 120.383 119.800 0.029 0.000 2.481 174 Q HA -0.226 4.114 4.340 0.000 0.000 0.258 174 Q C 0.427 176.442 176.000 0.025 0.000 0.961 174 Q CA 1.395 57.214 55.803 0.026 0.000 1.121 174 Q CB -2.530 26.218 28.738 0.018 0.000 1.503 174 Q HN 0.722 nan 8.270 nan 0.000 0.544 175 Q N -0.949 118.884 119.800 0.055 0.000 2.171 175 Q HA 0.254 4.594 4.340 0.000 0.000 0.250 175 Q C 0.181 176.290 176.000 0.181 0.000 0.791 175 Q CA -0.243 55.607 55.803 0.078 0.000 0.950 175 Q CB 1.106 29.918 28.738 0.124 0.000 1.151 175 Q HN 0.198 nan 8.270 nan 0.000 0.480 176 I N 2.846 123.508 120.570 0.152 0.000 2.304 176 I HA 0.170 4.340 4.170 0.000 0.000 0.291 176 I C 0.755 176.931 176.117 0.098 0.000 1.018 176 I CA 0.092 61.483 61.300 0.152 0.000 1.260 176 I CB 0.814 38.870 38.000 0.093 0.000 1.390 176 I HN 0.045 nan 8.210 nan 0.000 0.475 177 T N 3.936 118.553 114.554 0.105 0.000 2.912 177 T HA 0.458 4.808 4.350 0.000 0.000 0.280 177 T C -2.025 172.691 174.700 0.027 0.000 0.989 177 T CA -1.854 60.281 62.100 0.058 0.000 0.995 177 T CB 1.863 70.761 68.868 0.051 0.000 1.077 177 T HN 0.252 nan 8.240 nan 0.000 0.531 178 P HA 0.104 nan 4.420 nan 0.000 0.228 178 P C 1.117 178.384 177.300 -0.054 0.000 1.151 178 P CA 0.406 63.493 63.100 -0.023 0.000 0.770 178 P CB 0.094 31.779 31.700 -0.026 0.000 0.786 179 R N -1.816 118.630 120.500 -0.089 0.000 2.299 179 R HA 0.220 4.560 4.340 0.000 0.000 0.197 179 R C 0.936 177.253 176.300 0.028 0.000 0.971 179 R CA 0.498 56.531 56.100 -0.112 0.000 1.030 179 R CB -0.559 29.561 30.300 -0.301 0.000 0.932 179 R HN 0.276 nan 8.270 nan 0.000 0.477 180 M N -0.401 119.230 119.600 0.051 0.000 2.598 180 M HA 0.437 4.917 4.480 0.000 0.000 0.317 180 M C -0.560 175.772 176.300 0.053 0.000 1.201 180 M CA -0.519 54.835 55.300 0.090 0.000 0.971 180 M CB 2.173 34.855 32.600 0.137 0.000 1.657 180 M HN -0.078 nan 8.290 nan 0.000 0.470 181 M N 1.194 120.825 119.600 0.052 0.000 2.324 181 M HA 0.424 4.904 4.480 0.000 0.000 0.288 181 M C -1.926 174.387 176.300 0.021 0.000 1.097 181 M CA -0.484 54.832 55.300 0.027 0.000 0.928 181 M CB 1.704 34.324 32.600 0.032 0.000 1.648 181 M HN 0.785 nan 8.290 nan 0.000 0.460 182 c N 3.789 122.369 118.600 -0.033 0.000 2.527 182 c HA 0.667 5.237 4.570 0.000 0.000 0.396 182 c C -0.192 173.857 174.090 -0.068 0.000 1.289 182 c CA -0.389 55.906 56.329 -0.056 0.000 2.047 182 c CB 0.324 42.776 42.510 -0.097 0.000 2.568 182 c HN 0.619 nan 8.230 nan 0.000 0.573 183 V N 4.816 124.704 119.914 -0.042 0.000 2.501 183 V HA 0.310 4.430 4.120 0.000 0.000 0.277 183 V C -0.754 175.215 176.094 -0.207 0.000 1.004 183 V CA -0.280 61.886 62.300 -0.223 0.000 0.862 183 V CB 0.094 31.612 31.823 -0.508 0.000 1.035 183 V HN 0.663 nan 8.190 nan 0.000 0.448 184 F N 2.986 122.899 119.950 -0.062 0.000 2.399 184 F HA 0.486 5.014 4.527 0.000 0.000 0.334 184 F C 1.140 176.909 175.800 -0.051 0.000 1.097 184 F CA -0.970 56.995 58.000 -0.058 0.000 1.076 184 F CB 1.538 40.504 39.000 -0.057 0.000 1.162 184 F HN 0.268 nan 8.300 nan 0.000 0.495 185 L N 3.181 124.481 121.223 0.127 0.000 3.301 185 L HA 0.075 4.415 4.340 0.000 0.000 0.269 185 L C 0.886 177.792 176.870 0.059 0.000 1.240 185 L CA 0.310 55.183 54.840 0.055 0.000 1.038 185 L CB -1.820 40.259 42.059 0.034 0.000 1.406 185 L HN 0.898 nan 8.230 nan 0.000 0.409 186 G N -2.164 106.693 108.800 0.095 0.000 3.111 186 G HA2 0.523 4.483 3.960 0.000 0.000 0.158 186 G HA3 0.523 4.483 3.960 0.000 0.000 0.158 186 G C 0.535 175.490 174.900 0.092 0.000 1.161 186 G CA 0.364 45.514 45.100 0.083 0.000 1.025 186 G HN 0.137 nan 8.290 nan 0.000 0.619 187 G N -1.487 107.337 108.800 0.041 0.000 4.039 187 G HA2 -0.164 3.796 3.960 0.000 0.000 0.220 187 G HA3 -0.164 3.796 3.960 0.000 0.000 0.220 187 G C 0.247 175.178 174.900 0.052 0.000 1.391 187 G CA 0.993 46.099 45.100 0.011 0.000 0.920 187 G HN 1.679 nan 8.290 nan 0.000 0.599 188 V N 1.581 121.577 119.914 0.136 0.000 2.487 188 V HA 0.761 4.882 4.120 0.000 0.000 0.298 188 V C -0.536 175.641 176.094 0.139 0.000 1.028 188 V CA -0.004 62.384 62.300 0.147 0.000 0.860 188 V CB 1.733 33.676 31.823 0.200 0.000 0.991 188 V HN 0.690 nan 8.190 nan 0.000 0.427 189 D N 1.769 122.221 120.400 0.086 0.000 2.648 189 D HA 0.450 5.091 4.640 0.000 0.000 0.244 189 D C -0.263 176.077 176.300 0.067 0.000 1.244 189 D CA -0.198 53.843 54.000 0.068 0.000 0.772 189 D CB 2.388 43.214 40.800 0.044 0.000 1.379 189 D HN 0.606 nan 8.370 nan 0.000 0.428 190 S N 0.046 115.791 115.700 0.076 0.000 2.661 190 S HA 0.741 5.211 4.470 0.000 0.000 0.265 190 S C 0.225 174.849 174.600 0.040 0.000 1.225 190 S CA -0.444 57.795 58.200 0.065 0.000 0.986 190 S CB 1.382 64.633 63.200 0.085 0.000 1.008 190 S HN 0.746 nan 8.310 nan 0.000 0.565 191 c N -0.906 117.720 118.600 0.043 0.000 3.254 191 c HA 0.502 5.072 4.570 0.000 0.000 0.374 191 c C -1.081 173.001 174.090 -0.012 0.000 1.710 191 c CA -0.537 55.817 56.329 0.041 0.000 1.149 191 c CB 0.609 43.179 42.510 0.101 0.000 2.019 191 c HN 1.090 nan 8.230 nan 0.000 0.427 192 Q N 0.439 120.161 119.800 -0.129 0.000 2.269 192 Q HA 0.400 4.740 4.340 0.000 0.000 0.300 192 Q C 1.019 176.889 176.000 -0.218 0.000 1.070 192 Q CA 2.283 57.924 55.803 -0.270 0.000 0.957 192 Q CB 0.181 28.540 28.738 -0.630 0.000 1.131 192 Q HN 1.812 nan 8.270 nan 0.000 0.377 193 G N 3.639 112.437 108.800 -0.002 0.000 2.234 193 G HA2 -0.228 3.732 3.960 0.000 0.000 0.235 193 G HA3 -0.228 3.732 3.960 0.000 0.000 0.235 193 G C 0.473 175.575 174.900 0.337 0.000 0.997 193 G CA 0.224 45.442 45.100 0.197 0.000 0.623 193 G HN 0.714 nan 8.290 nan 0.000 0.514 194 D N 1.078 121.594 120.400 0.194 0.000 2.333 194 D HA 0.181 4.821 4.640 0.000 0.000 0.208 194 D C 1.411 177.819 176.300 0.181 0.000 0.984 194 D CA 0.786 54.900 54.000 0.190 0.000 0.873 194 D CB -0.011 40.855 40.800 0.110 0.000 0.935 194 D HN 0.364 nan 8.370 nan 0.000 0.521 195 S N -0.271 115.531 115.700 0.170 0.000 2.715 195 S HA 0.208 4.678 4.470 0.000 0.000 0.318 195 S C 1.571 176.234 174.600 0.105 0.000 1.242 195 S CA 0.947 59.266 58.200 0.198 0.000 1.044 195 S CB 0.550 63.940 63.200 0.317 0.000 0.760 195 S HN 0.502 nan 8.310 nan 0.000 0.501 196 G N 2.329 111.191 108.800 0.103 0.000 2.225 196 G HA2 -0.196 3.764 3.960 0.000 0.000 0.254 196 G HA3 -0.196 3.764 3.960 0.000 0.000 0.254 196 G C 0.426 175.406 174.900 0.132 0.000 0.988 196 G CA 0.004 45.140 45.100 0.060 0.000 0.625 196 G HN 1.155 nan 8.290 nan 0.000 0.527 197 G N 0.703 109.604 108.800 0.167 0.000 2.634 197 G HA2 0.604 4.564 3.960 0.000 0.000 0.255 197 G HA3 0.604 4.564 3.960 0.000 0.000 0.255 197 G C -2.007 172.998 174.900 0.175 0.000 1.205 197 G CA -0.185 45.025 45.100 0.183 0.000 0.884 197 G HN 0.391 nan 8.290 nan 0.000 0.549 198 P HA 0.403 nan 4.420 nan 0.000 0.287 198 P C -0.715 176.637 177.300 0.087 0.000 1.279 198 P CA -0.657 62.528 63.100 0.141 0.000 0.867 198 P CB 2.091 33.892 31.700 0.168 0.000 1.127 199 L N 1.339 122.566 121.223 0.008 0.000 2.275 199 L HA 0.312 4.652 4.340 0.000 0.000 0.288 199 L C 0.473 177.318 176.870 -0.042 0.000 1.046 199 L CA -0.293 54.486 54.840 -0.101 0.000 0.805 199 L CB 1.216 43.091 42.059 -0.306 0.000 1.193 199 L HN 0.337 nan 8.230 nan 0.000 0.426 200 S N 1.763 117.509 115.700 0.077 0.000 2.429 200 S HA 0.323 4.793 4.470 0.000 0.000 0.302 200 S C -0.227 174.518 174.600 0.241 0.000 1.115 200 S CA -0.409 57.917 58.200 0.209 0.000 1.095 200 S CB 1.528 65.062 63.200 0.557 0.000 0.987 200 S HN 0.569 nan 8.310 nan 0.000 0.474 201 S N 3.286 119.092 115.700 0.176 0.000 2.530 201 S HA 0.434 4.904 4.470 0.000 0.000 0.322 201 S C -0.316 174.464 174.600 0.300 0.000 1.085 201 S CA -0.644 57.694 58.200 0.229 0.000 1.096 201 S CB 0.418 63.731 63.200 0.188 0.000 0.988 201 S HN 0.458 nan 8.310 nan 0.000 0.466 202 V N 6.430 126.530 119.914 0.310 0.000 2.479 202 V HA 0.189 4.309 4.120 0.000 0.000 0.281 202 V C 0.908 177.124 176.094 0.202 0.000 1.031 202 V CA 0.247 62.699 62.300 0.254 0.000 1.038 202 V CB 0.750 32.720 31.823 0.245 0.000 0.981 202 V HN 0.871 nan 8.190 nan 0.000 0.478 203 E N 3.481 123.785 120.200 0.173 0.000 2.205 203 E HA -0.015 4.336 4.350 0.000 0.000 0.219 203 E C 1.476 178.101 176.600 0.041 0.000 0.948 203 E CA 0.773 57.207 56.400 0.058 0.000 0.993 203 E CB -0.619 29.003 29.700 -0.130 0.000 1.441 203 E HN 0.969 nan 8.360 nan 0.000 0.511 204 D N 0.738 121.161 120.400 0.039 0.000 3.529 204 D HA -0.225 4.415 4.640 0.000 0.000 0.186 204 D C 1.108 177.445 176.300 0.062 0.000 1.231 204 D CA 1.476 55.505 54.000 0.048 0.000 0.868 204 D CB -1.125 39.705 40.800 0.049 0.000 0.926 204 D HN 0.536 nan 8.370 nan 0.000 0.440 205 G N -0.912 107.934 108.800 0.077 0.000 2.241 205 G HA2 -0.366 3.594 3.960 0.000 0.000 0.244 205 G HA3 -0.366 3.594 3.960 0.000 0.000 0.244 205 G C 0.444 175.405 174.900 0.101 0.000 0.998 205 G CA 0.094 45.242 45.100 0.079 0.000 0.621 205 G HN 0.636 nan 8.290 nan 0.000 0.519 206 R N 0.155 120.731 120.500 0.128 0.000 2.643 206 R HA 0.558 4.898 4.340 0.000 0.000 0.270 206 R C 0.373 176.791 176.300 0.198 0.000 1.061 206 R CA -0.024 56.155 56.100 0.132 0.000 1.107 206 R CB 0.586 30.979 30.300 0.155 0.000 0.999 206 R HN 0.327 nan 8.270 nan 0.000 0.460 207 I N 3.305 123.886 120.570 0.018 0.000 2.359 207 I HA 0.251 4.421 4.170 0.000 0.000 0.294 207 I C -0.622 175.367 176.117 -0.214 0.000 0.987 207 I CA -0.317 60.973 61.300 -0.016 0.000 1.225 207 I CB 0.768 38.693 38.000 -0.126 0.000 1.366 207 I HN 0.312 nan 8.210 nan 0.000 0.466 208 F N 3.513 123.393 119.950 -0.117 0.000 2.522 208 F HA 0.360 4.888 4.527 0.000 0.000 0.324 208 F C 0.407 176.164 175.800 -0.072 0.000 1.077 208 F CA -0.716 57.240 58.000 -0.073 0.000 0.944 208 F CB 1.477 40.522 39.000 0.076 0.000 1.175 208 F HN 0.361 nan 8.300 nan 0.000 0.468 209 Q N 1.628 121.461 119.800 0.056 0.000 2.296 209 Q HA 0.448 4.788 4.340 0.000 0.000 0.263 209 Q C 0.203 176.179 176.000 -0.041 0.000 1.026 209 Q CA -0.094 55.703 55.803 -0.010 0.000 0.912 209 Q CB 1.129 29.871 28.738 0.005 0.000 1.198 209 Q HN 0.867 nan 8.270 nan 0.000 0.407 210 A N 3.454 126.048 122.820 -0.377 0.000 2.275 210 A HA 0.476 4.797 4.320 0.000 0.000 0.212 210 A C 0.574 177.904 177.584 -0.422 0.000 1.201 210 A CA 0.734 52.171 52.037 -1.001 0.000 0.843 210 A CB 0.352 18.500 19.000 -1.420 0.000 0.873 210 A HN 0.827 nan 8.150 nan 0.000 0.492 211 G N -2.179 106.528 108.800 -0.154 0.000 2.322 211 G HA2 0.439 4.400 3.960 0.000 0.000 0.295 211 G HA3 0.439 4.400 3.960 0.000 0.000 0.295 211 G C -1.795 173.177 174.900 0.120 0.000 1.369 211 G CA -0.091 45.018 45.100 0.015 0.000 0.821 211 G HN 0.477 nan 8.290 nan 0.000 0.536 212 V N 0.355 120.400 119.914 0.219 0.000 2.487 212 V HA 0.485 4.605 4.120 0.000 0.000 0.298 212 V C 0.486 176.750 176.094 0.283 0.000 1.028 212 V CA -0.810 61.623 62.300 0.222 0.000 0.860 212 V CB 1.574 33.491 31.823 0.156 0.000 0.991 212 V HN 0.761 nan 8.190 nan 0.000 0.427 213 V N 3.930 124.001 119.914 0.261 0.000 2.475 213 V HA 0.064 4.184 4.120 0.000 0.000 0.292 213 V C 1.162 177.290 176.094 0.056 0.000 1.003 213 V CA 1.359 63.687 62.300 0.047 0.000 1.120 213 V CB 0.733 32.622 31.823 0.110 0.000 0.937 213 V HN 1.103 nan 8.190 nan 0.000 0.476 214 S N 5.397 121.045 115.700 -0.087 0.000 3.066 214 S HA 0.328 4.799 4.470 0.000 0.000 0.235 214 S C 0.049 174.777 174.600 0.213 0.000 0.995 214 S CA 0.061 58.385 58.200 0.207 0.000 0.835 214 S CB 0.508 63.897 63.200 0.315 0.000 0.814 214 S HN 0.873 nan 8.310 nan 0.000 0.594 215 W N -0.173 121.011 121.300 -0.193 0.000 2.923 215 W HA 0.646 5.306 4.660 0.000 0.000 0.373 215 W C -0.730 175.628 176.519 -0.268 0.000 1.205 215 W CA -0.603 56.577 57.345 -0.275 0.000 1.180 215 W CB 0.408 29.606 29.460 -0.438 0.000 1.477 215 W HN 0.549 nan 8.180 nan 0.000 0.581 216 G N 0.856 109.670 108.800 0.023 0.000 2.616 216 G HA2 0.337 4.297 3.960 0.000 0.000 0.294 216 G HA3 0.337 4.297 3.960 0.000 0.000 0.294 216 G C -2.119 172.818 174.900 0.062 0.000 1.489 216 G CA -0.644 44.357 45.100 -0.165 0.000 0.836 216 G HN 0.536 nan 8.290 nan 0.000 0.527 220 c N 0.734 119.206 118.600 -0.214 0.000 3.181 220 c HA 0.748 5.319 4.570 0.000 0.000 0.216 220 c C -0.263 173.826 174.090 -0.003 0.000 1.834 220 c CA -0.387 55.946 56.329 0.008 0.000 1.208 220 c CB -1.023 41.605 42.510 0.196 0.000 2.103 220 c HN 0.628 nan 8.230 nan 0.000 0.579 221 Q N -0.032 119.733 119.800 -0.060 0.000 2.896 221 Q HA 0.138 4.479 4.340 0.000 0.000 0.241 221 Q C -0.931 175.044 176.000 -0.043 0.000 0.999 221 Q CA -0.655 55.105 55.803 -0.071 0.000 0.912 221 Q CB 1.187 29.846 28.738 -0.131 0.000 2.012 221 Q HN 0.558 nan 8.270 nan 0.000 0.489 222 R N 1.731 122.212 120.500 -0.031 0.000 2.585 222 R HA -0.010 4.330 4.340 0.000 0.000 0.275 222 R C -0.048 176.237 176.300 -0.026 0.000 1.018 222 R CA 0.769 56.858 56.100 -0.017 0.000 1.072 222 R CB 0.167 30.458 30.300 -0.015 0.000 0.953 222 R HN 0.694 nan 8.270 nan 0.000 0.419 223 N N 2.222 120.911 118.700 -0.018 0.000 2.708 223 N HA -0.196 4.545 4.740 0.000 0.000 0.251 223 N C -1.266 174.217 175.510 -0.045 0.000 1.123 223 N CA 1.533 54.567 53.050 -0.026 0.000 0.739 223 N CB -0.615 37.859 38.487 -0.022 0.000 1.113 223 N HN 0.627 nan 8.380 nan 0.000 0.561 224 K N -0.093 120.271 120.400 -0.059 0.000 3.029 224 K HA 0.217 4.537 4.320 0.000 0.000 0.169 224 K C -2.517 174.014 176.600 -0.115 0.000 1.090 224 K CA -0.997 55.235 56.287 -0.091 0.000 0.883 224 K CB 1.955 34.399 32.500 -0.093 0.000 1.080 224 K HN 0.053 nan 8.250 nan 0.000 0.613 225 P HA 0.008 nan 4.420 nan 0.000 0.272 225 P C 0.289 177.468 177.300 -0.202 0.000 1.230 225 P CA -0.087 62.941 63.100 -0.120 0.000 0.788 225 P CB 0.782 32.415 31.700 -0.111 0.000 0.949 226 G N 0.527 109.239 108.800 -0.148 0.000 2.441 226 G HA2 0.350 4.310 3.960 0.000 0.000 0.243 226 G HA3 0.350 4.310 3.960 0.000 0.000 0.243 226 G C -0.381 174.270 174.900 -0.415 0.000 1.281 226 G CA -0.359 44.554 45.100 -0.312 0.000 0.854 226 G HN 0.351 nan 8.290 nan 0.000 0.560 227 V N 2.512 121.931 119.914 -0.823 0.000 2.427 227 V HA 0.444 4.564 4.120 0.000 0.000 0.286 227 V C -0.791 174.883 176.094 -0.700 0.000 1.034 227 V CA -0.530 61.311 62.300 -0.765 0.000 0.893 227 V CB 0.805 31.766 31.823 -1.436 0.000 0.982 227 V HN 0.616 nan 8.190 nan 0.000 0.452 228 Y N 0.913 121.097 120.300 -0.193 0.000 2.536 228 Y HA 0.510 5.061 4.550 0.001 0.000 0.347 228 Y C 0.666 176.579 175.900 0.022 0.000 1.000 228 Y CA -0.919 57.144 58.100 -0.060 0.000 1.051 228 Y CB 1.910 40.326 38.460 -0.075 0.000 1.259 228 Y HN 0.501 nan 8.280 nan 0.000 0.468 229 T N 3.495 118.184 114.554 0.225 0.000 2.794 229 T HA 0.350 4.700 4.350 0.000 0.000 0.296 229 T C 0.197 175.040 174.700 0.239 0.000 0.949 229 T CA -0.714 61.517 62.100 0.218 0.000 1.101 229 T CB 0.054 69.029 68.868 0.179 0.000 0.905 229 T HN 0.380 nan 8.240 nan 0.000 0.516 230 R N 2.164 122.809 120.500 0.241 0.000 2.694 230 R HA 0.202 4.543 4.340 0.000 0.000 0.268 230 R C 0.928 177.441 176.300 0.355 0.000 1.061 230 R CA -0.675 55.560 56.100 0.224 0.000 1.133 230 R CB 0.360 30.743 30.300 0.139 0.000 1.020 230 R HN 0.399 nan 8.270 nan 0.000 0.475 231 L N 3.123 124.539 121.223 0.321 0.000 2.269 231 L HA 0.108 4.449 4.340 0.000 0.000 0.200 231 L C -0.979 176.093 176.870 0.337 0.000 1.069 231 L CA 0.698 55.767 54.840 0.382 0.000 0.804 231 L CB -1.534 40.715 42.059 0.316 0.000 0.987 231 L HN 0.420 nan 8.230 nan 0.000 0.468 232 P HA -0.203 nan 4.420 nan 0.000 0.217 232 P C 1.979 179.325 177.300 0.077 0.000 1.158 232 P CA 1.491 64.704 63.100 0.188 0.000 0.887 232 P CB -0.017 31.775 31.700 0.152 0.000 0.792 233 L N -3.364 117.820 121.223 -0.064 0.000 2.349 233 L HA -0.139 4.201 4.340 0.000 0.000 0.220 233 L C 1.389 178.007 176.870 -0.420 0.000 1.130 233 L CA 1.194 55.839 54.840 -0.325 0.000 0.791 233 L CB -0.746 40.932 42.059 -0.636 0.000 0.918 233 L HN -0.023 nan 8.230 nan 0.000 0.444 234 F N -1.485 118.581 119.950 0.192 0.000 2.661 234 F HA 0.180 4.707 4.527 0.001 0.000 0.306 234 F C 2.096 178.065 175.800 0.282 0.000 1.094 234 F CA -0.406 57.770 58.000 0.293 0.000 1.254 234 F CB -0.128 39.079 39.000 0.345 0.000 1.040 234 F HN -0.184 nan 8.300 nan 0.000 0.562 235 R N 1.404 122.080 120.500 0.293 0.000 2.094 235 R HA -0.163 4.177 4.340 0.000 0.000 0.239 235 R C 1.601 178.006 176.300 0.176 0.000 1.137 235 R CA 2.181 58.407 56.100 0.210 0.000 0.943 235 R CB -0.708 29.680 30.300 0.147 0.000 0.850 235 R HN 0.088 nan 8.270 nan 0.000 0.433 236 D N -1.180 119.326 120.400 0.177 0.000 2.117 236 D HA -0.185 4.455 4.640 0.000 0.000 0.197 236 D C 1.575 177.982 176.300 0.179 0.000 0.987 236 D CA 1.189 55.275 54.000 0.143 0.000 0.829 236 D CB -0.548 40.333 40.800 0.136 0.000 0.961 236 D HN 0.345 nan 8.370 nan 0.000 0.460 237 W N 1.674 123.042 121.300 0.114 0.000 2.358 237 W HA -0.083 4.577 4.660 0.000 0.000 0.303 237 W C 2.083 178.602 176.519 -0.000 0.000 1.208 237 W CA 0.994 58.395 57.345 0.094 0.000 1.274 237 W CB -0.470 29.156 29.460 0.277 0.000 1.138 237 W HN -0.121 nan 8.180 nan 0.000 0.515 238 I N 0.582 121.148 120.570 -0.008 0.000 2.226 238 I HA -0.317 3.853 4.170 0.000 0.000 0.245 238 I C 2.385 178.292 176.117 -0.350 0.000 1.100 238 I CA 1.688 62.820 61.300 -0.279 0.000 1.374 238 I CB -0.668 37.303 38.000 -0.049 0.000 1.057 238 I HN -0.115 nan 8.210 nan 0.000 0.413 239 K N 1.299 121.592 120.400 -0.179 0.000 2.026 239 K HA -0.202 4.118 4.320 0.000 0.000 0.208 239 K C 1.900 178.368 176.600 -0.220 0.000 1.048 239 K CA 1.575 57.761 56.287 -0.169 0.000 0.929 239 K CB -0.110 32.349 32.500 -0.068 0.000 0.713 239 K HN 0.051 nan 8.250 nan 0.000 0.439 240 E N 0.185 120.262 120.200 -0.205 0.000 2.204 240 E HA -0.071 4.280 4.350 0.000 0.000 0.195 240 E C 1.384 177.800 176.600 -0.307 0.000 0.990 240 E CA 1.001 57.281 56.400 -0.200 0.000 0.821 240 E CB -0.033 29.592 29.700 -0.125 0.000 0.750 240 E HN 0.336 nan 8.360 nan 0.000 0.477 241 N N -1.300 117.094 118.700 -0.510 0.000 2.432 241 N HA -0.018 4.722 4.740 0.000 0.000 0.174 241 N C 1.405 176.475 175.510 -0.733 0.000 1.037 241 N CA 1.499 54.178 53.050 -0.618 0.000 0.892 241 N CB 0.514 38.446 38.487 -0.926 0.000 1.049 241 N HN 0.284 nan 8.380 nan 0.000 0.442 242 T N -3.984 110.059 114.554 -0.852 0.000 2.959 242 T HA 0.309 4.659 4.350 0.000 0.000 0.254 242 T C 1.358 175.754 174.700 -0.508 0.000 1.003 242 T CA 0.809 62.227 62.100 -1.137 0.000 0.950 242 T CB 0.872 68.686 68.868 -1.757 0.000 1.090 242 T HN 0.177 nan 8.240 nan 0.000 0.503 243 G N 1.119 109.721 108.800 -0.330 0.000 2.179 243 G HA2 -0.256 3.704 3.960 0.000 0.000 0.260 243 G HA3 -0.256 3.704 3.960 0.000 0.000 0.260 243 G C 0.179 175.005 174.900 -0.123 0.000 0.977 243 G CA 0.169 45.173 45.100 -0.161 0.000 0.641 243 G HN 0.731 nan 8.290 nan 0.000 0.533 244 V N 0.000 119.807 119.914 -0.179 0.000 2.409 244 V HA 0.000 4.120 4.120 0.000 0.000 0.244 244 V CA 0.000 62.244 62.300 -0.093 0.000 1.235 244 V CB 0.000 31.767 31.823 -0.094 0.000 1.184 244 V HN 0.000 nan 8.190 nan 0.000 0.556