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 1eax_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 0.000 176.131 176.094 0.062 0.000 1.182 16 V CA 0.000 62.329 62.300 0.048 0.000 1.235 16 V CB 0.000 31.825 31.823 0.004 0.000 1.184 17 V N 3.104 123.063 119.914 0.075 0.000 2.481 17 V HA 0.753 4.874 4.120 0.000 0.000 0.286 17 V C 1.301 177.431 176.094 0.061 0.000 1.042 17 V CA 0.855 63.199 62.300 0.074 0.000 0.928 17 V CB 1.197 33.074 31.823 0.089 0.000 0.986 17 V HN 1.649 nan 8.190 nan 0.000 0.462 18 G N 3.282 112.111 108.800 0.049 0.000 2.153 18 G HA2 -0.148 3.812 3.960 0.000 0.000 0.252 18 G HA3 -0.148 3.812 3.960 0.000 0.000 0.252 18 G C 0.463 175.389 174.900 0.045 0.000 0.994 18 G CA 0.221 45.344 45.100 0.038 0.000 0.698 18 G HN 1.315 nan 8.290 nan 0.000 0.521 19 G N -1.228 107.603 108.800 0.052 0.000 2.702 19 G HA2 0.924 4.884 3.960 0.000 0.000 0.254 19 G HA3 0.924 4.884 3.960 0.000 0.000 0.254 19 G C 0.147 175.091 174.900 0.073 0.000 1.380 19 G CA 0.690 45.833 45.100 0.071 0.000 1.042 19 G HN 1.424 nan 8.290 nan 0.000 0.557 20 T N -2.232 112.378 114.554 0.094 0.000 2.883 20 T HA 0.492 4.842 4.350 0.000 0.000 0.296 20 T C -1.394 173.348 174.700 0.070 0.000 1.117 20 T CA -0.805 61.346 62.100 0.085 0.000 1.006 20 T CB 2.010 70.947 68.868 0.115 0.000 1.191 20 T HN 0.249 nan 8.240 nan 0.000 0.508 21 D N 1.370 121.806 120.400 0.059 0.000 2.455 21 D HA 0.484 5.124 4.640 0.000 0.000 0.241 21 D C 0.539 176.901 176.300 0.104 0.000 1.138 21 D CA 0.185 54.217 54.000 0.053 0.000 0.877 21 D CB 0.817 41.658 40.800 0.068 0.000 1.187 21 D HN 0.899 nan 8.370 nan 0.000 0.451 22 A N 2.858 125.751 122.820 0.122 0.000 2.332 22 A HA 0.217 4.537 4.320 0.000 0.000 0.258 22 A C 0.176 177.896 177.584 0.227 0.000 1.087 22 A CA -0.562 51.611 52.037 0.228 0.000 0.802 22 A CB 0.393 19.592 19.000 0.333 0.000 1.042 22 A HN 0.425 nan 8.150 nan 0.000 0.489 23 D N 0.710 121.166 120.400 0.092 0.000 2.339 23 D HA 0.164 4.804 4.640 0.000 0.000 0.245 23 D C 0.184 176.435 176.300 -0.081 0.000 1.115 23 D CA 0.018 54.010 54.000 -0.014 0.000 0.917 23 D CB 0.659 41.392 40.800 -0.111 0.000 1.192 23 D HN 0.632 nan 8.370 nan 0.000 0.428 24 E N -0.107 119.905 120.200 -0.315 0.000 2.415 24 E HA 0.191 4.541 4.350 0.000 0.000 0.263 24 E C 0.821 177.279 176.600 -0.237 0.000 0.995 24 E CA 0.278 56.379 56.400 -0.497 0.000 0.915 24 E CB 0.207 29.560 29.700 -0.579 0.000 0.951 24 E HN 0.667 nan 8.360 nan 0.000 0.449 25 G N 4.066 112.774 108.800 -0.153 0.000 2.162 25 G HA2 -0.365 3.595 3.960 0.000 0.000 0.260 25 G HA3 -0.365 3.595 3.960 0.000 0.000 0.260 25 G C 0.707 175.414 174.900 -0.322 0.000 0.976 25 G CA 0.627 45.617 45.100 -0.183 0.000 0.655 25 G HN 0.729 nan 8.290 nan 0.000 0.533 26 E N -1.118 118.848 120.200 -0.391 0.000 2.208 26 E HA 0.003 4.353 4.350 0.000 0.000 0.193 26 E C 0.465 176.321 176.600 -1.241 0.000 0.988 26 E CA 0.607 56.544 56.400 -0.772 0.000 0.828 26 E CB 0.014 29.236 29.700 -0.797 0.000 0.763 26 E HN 0.697 nan 8.360 nan 0.000 0.478 27 W N 0.780 121.758 121.300 -0.536 0.000 2.148 27 W HA 0.311 4.971 4.660 0.000 0.000 0.288 27 W C -2.006 173.901 176.519 -1.020 0.000 0.920 27 W CA -1.606 55.156 57.345 -0.972 0.000 1.904 27 W CB 1.232 30.369 29.460 -0.537 0.000 2.083 27 W HN -0.001 nan 8.180 nan 0.000 0.398 28 P HA -0.152 nan 4.420 nan 0.000 0.234 28 P C 0.598 177.772 177.300 -0.210 0.000 1.167 28 P CA 1.266 64.097 63.100 -0.447 0.000 0.763 28 P CB -0.002 31.498 31.700 -0.333 0.000 0.835 29 W N -0.807 120.561 121.300 0.114 0.000 3.197 29 W HA 0.386 5.047 4.660 0.001 0.000 0.274 29 W C 0.693 177.310 176.519 0.163 0.000 1.297 29 W CA -0.511 56.898 57.345 0.106 0.000 1.662 29 W CB -1.265 28.244 29.460 0.081 0.000 1.106 29 W HN -0.148 nan 8.180 nan 0.000 0.663 30 Q N 2.308 122.187 119.800 0.132 0.000 2.304 30 Q HA 0.381 4.721 4.340 0.000 0.000 0.260 30 Q C -0.798 175.408 176.000 0.343 0.000 0.965 30 Q CA 0.028 55.977 55.803 0.245 0.000 0.898 30 Q CB 1.128 29.929 28.738 0.104 0.000 1.196 30 Q HN 0.090 nan 8.270 nan 0.000 0.402 31 V N 3.015 123.168 119.914 0.398 0.000 2.769 31 V HA 0.577 4.697 4.120 0.000 0.000 0.312 31 V C -0.658 175.740 176.094 0.507 0.000 1.061 31 V CA -0.907 61.632 62.300 0.399 0.000 0.931 31 V CB 2.111 34.095 31.823 0.269 0.000 1.010 31 V HN 0.805 nan 8.190 nan 0.000 0.433 32 S N 4.134 120.082 115.700 0.413 0.000 2.437 32 S HA 0.654 5.124 4.470 0.000 0.000 0.305 32 S C -0.993 173.876 174.600 0.447 0.000 1.109 32 S CA -0.586 57.859 58.200 0.409 0.000 1.099 32 S CB 0.521 63.706 63.200 -0.026 0.000 1.004 32 S HN 0.514 nan 8.310 nan 0.000 0.475 33 L N 6.078 127.526 121.223 0.374 0.000 2.287 33 L HA 0.457 4.797 4.340 0.000 0.000 0.287 33 L C 0.028 177.217 176.870 0.531 0.000 1.022 33 L CA -0.222 54.862 54.840 0.407 0.000 0.814 33 L CB 1.081 43.273 42.059 0.222 0.000 1.217 33 L HN 0.792 nan 8.230 nan 0.000 0.420 34 H N 2.058 121.372 119.070 0.407 0.000 2.457 34 H HA 0.531 5.087 4.556 0.000 0.000 0.335 34 H C -0.274 175.085 175.328 0.052 0.000 1.115 34 H CA -0.745 55.447 56.048 0.241 0.000 1.219 34 H CB 2.449 32.385 29.762 0.289 0.000 1.471 34 H HN 0.713 nan 8.280 nan 0.000 0.491 35 A N 3.392 126.068 122.820 -0.239 0.000 2.290 35 A HA 0.210 4.530 4.320 0.000 0.000 0.310 35 A C -0.260 177.156 177.584 -0.279 0.000 1.202 35 A CA -0.679 50.942 52.037 -0.693 0.000 0.837 35 A CB 0.526 18.977 19.000 -0.915 0.000 1.139 35 A HN 0.540 nan 8.150 nan 0.000 0.509 36 L N 2.946 124.025 121.223 -0.240 0.000 2.628 36 L HA 0.373 4.713 4.340 0.000 0.000 0.274 36 L C 1.361 178.180 176.870 -0.085 0.000 1.209 36 L CA 2.115 56.895 54.840 -0.100 0.000 0.930 36 L CB -0.254 41.752 42.059 -0.088 0.000 1.183 36 L HN 1.548 nan 8.230 nan 0.000 0.492 37 G N 3.270 112.052 108.800 -0.029 0.000 2.159 37 G HA2 -0.304 3.656 3.960 0.000 0.000 0.256 37 G HA3 -0.304 3.656 3.960 0.000 0.000 0.256 37 G C 0.723 175.599 174.900 -0.040 0.000 0.977 37 G CA 0.634 45.718 45.100 -0.027 0.000 0.652 37 G HN 0.651 nan 8.290 nan 0.000 0.531 38 Q N -0.779 118.984 119.800 -0.061 0.000 2.185 38 Q HA 0.445 4.785 4.340 0.000 0.000 0.234 38 Q C 1.373 177.319 176.000 -0.090 0.000 0.819 38 Q CA 0.427 56.182 55.803 -0.081 0.000 0.961 38 Q CB 1.557 30.216 28.738 -0.131 0.000 1.140 38 Q HN 1.644 nan 8.270 nan 0.000 0.492 39 G N 1.629 110.383 108.800 -0.077 0.000 2.681 39 G HA2 -0.331 3.630 3.960 0.000 0.000 0.220 39 G HA3 -0.331 3.630 3.960 0.000 0.000 0.220 39 G C -0.657 173.887 174.900 -0.592 0.000 1.353 39 G CA -0.191 44.768 45.100 -0.235 0.000 0.872 39 G HN 0.513 nan 8.290 nan 0.000 0.557 40 H N 0.479 118.974 119.070 -0.958 0.000 3.004 40 H HA 0.410 4.966 4.556 0.000 0.000 0.316 40 H C 1.438 176.654 175.328 -0.186 0.000 1.014 40 H CA 0.484 56.138 56.048 -0.657 0.000 1.454 40 H CB 0.208 29.721 29.762 -0.416 0.000 1.472 40 H HN 0.431 nan 8.280 nan 0.000 0.571 41 I N 3.542 123.786 120.570 -0.543 0.000 3.565 41 I HA 0.091 4.261 4.170 0.000 0.000 0.287 41 I C 0.396 176.312 176.117 -0.334 0.000 1.193 41 I CA 0.470 61.619 61.300 -0.252 0.000 1.402 41 I CB -0.362 37.656 38.000 0.029 0.000 1.284 41 I HN 0.524 nan 8.210 nan 0.000 0.454 42 c N -0.511 117.819 118.600 -0.451 0.000 3.332 42 c HA 0.717 5.287 4.570 0.000 0.000 0.329 42 c C 0.548 174.638 174.090 0.001 0.000 1.434 42 c CA -0.821 55.394 56.329 -0.189 0.000 1.314 42 c CB 1.104 43.513 42.510 -0.169 0.000 1.664 42 c HN 0.466 nan 8.230 nan 0.000 0.457 43 G N -0.218 108.701 108.800 0.198 0.000 2.552 43 G HA2 0.885 4.845 3.960 0.000 0.000 0.318 43 G HA3 0.885 4.845 3.960 0.000 0.000 0.318 43 G C -0.834 174.188 174.900 0.204 0.000 1.240 43 G CA 0.279 45.573 45.100 0.323 0.000 1.002 43 G HN 1.539 nan 8.290 nan 0.000 0.493 44 A N -0.847 122.115 122.820 0.238 0.000 2.564 44 A HA 0.836 5.156 4.320 0.000 0.000 0.291 44 A C -0.436 177.281 177.584 0.222 0.000 1.102 44 A CA 0.054 52.201 52.037 0.182 0.000 0.660 44 A CB 1.151 20.233 19.000 0.136 0.000 1.283 44 A HN 1.971 nan 8.150 nan 0.000 0.430 45 S N -0.265 115.555 115.700 0.200 0.000 2.526 45 S HA 0.657 5.128 4.470 0.000 0.000 0.293 45 S C -0.935 173.794 174.600 0.214 0.000 1.092 45 S CA -0.573 57.774 58.200 0.245 0.000 0.980 45 S CB 1.363 64.696 63.200 0.222 0.000 1.048 45 S HN 1.695 nan 8.310 nan 0.000 0.483 46 L N 3.701 125.075 121.223 0.251 0.000 2.319 46 L HA 0.515 4.855 4.340 0.000 0.000 0.280 46 L C 0.505 177.482 176.870 0.179 0.000 1.099 46 L CA -0.090 54.878 54.840 0.214 0.000 0.828 46 L CB 0.316 42.508 42.059 0.223 0.000 1.150 46 L HN 0.881 nan 8.230 nan 0.000 0.442 47 I N 1.002 121.674 120.570 0.170 0.000 4.288 47 I HA 0.430 4.600 4.170 0.000 0.000 0.331 47 I C 0.300 176.510 176.117 0.155 0.000 1.322 47 I CA 0.278 61.651 61.300 0.122 0.000 1.149 47 I CB 0.162 38.219 38.000 0.095 0.000 1.112 47 I HN 0.604 nan 8.210 nan 0.000 0.403 48 S N -0.439 115.404 115.700 0.238 0.000 2.655 48 S HA 0.507 4.977 4.470 0.000 0.000 0.266 48 S C -2.595 172.191 174.600 0.311 0.000 1.149 48 S CA -0.702 57.671 58.200 0.289 0.000 0.818 48 S CB 1.063 64.415 63.200 0.255 0.000 1.130 48 S HN -0.214 nan 8.310 nan 0.000 0.476 49 P HA 0.129 nan 4.420 nan 0.000 0.222 49 P C 0.301 177.609 177.300 0.014 0.000 1.147 49 P CA 1.243 64.369 63.100 0.042 0.000 0.790 49 P CB -0.268 31.337 31.700 -0.158 0.000 0.780 50 N N -3.654 115.056 118.700 0.017 0.000 2.184 50 N HA 0.118 4.858 4.740 0.000 0.000 0.206 50 N C -0.505 174.742 175.510 -0.439 0.000 1.151 50 N CA -0.121 52.800 53.050 -0.215 0.000 0.878 50 N CB 0.219 38.537 38.487 -0.282 0.000 1.014 50 N HN 0.127 nan 8.380 nan 0.000 0.512 51 W N 0.893 122.190 121.300 -0.005 0.000 2.915 51 W HA 0.606 5.266 4.660 0.001 0.000 0.337 51 W C -0.989 175.529 176.519 -0.001 0.000 1.102 51 W CA -0.672 56.657 57.345 -0.027 0.000 1.224 51 W CB 1.242 30.674 29.460 -0.046 0.000 1.416 51 W HN -0.315 nan 8.180 nan 0.000 0.503 52 L N 2.450 123.821 121.223 0.248 0.000 2.341 52 L HA 0.793 5.133 4.340 0.000 0.000 0.267 52 L C -0.559 176.401 176.870 0.151 0.000 1.009 52 L CA -1.516 53.422 54.840 0.162 0.000 0.819 52 L CB 1.481 43.588 42.059 0.081 0.000 1.323 52 L HN 0.015 nan 8.230 nan 0.000 0.425 53 V N 0.772 120.762 119.914 0.126 0.000 2.483 53 V HA 0.670 4.791 4.120 0.000 0.000 0.295 53 V C -0.026 176.120 176.094 0.088 0.000 1.035 53 V CA -0.018 62.344 62.300 0.104 0.000 0.896 53 V CB 1.730 33.620 31.823 0.112 0.000 0.986 53 V HN 0.894 nan 8.190 nan 0.000 0.447 54 S N 2.534 118.271 115.700 0.061 0.000 2.880 54 S HA 0.869 5.339 4.470 0.000 0.000 0.308 54 S C -0.960 173.653 174.600 0.022 0.000 1.195 54 S CA 0.095 58.333 58.200 0.063 0.000 0.866 54 S CB 1.694 64.952 63.200 0.097 0.000 1.254 54 S HN 1.128 nan 8.310 nan 0.000 0.571 55 A N 0.646 123.444 122.820 -0.037 0.000 2.292 55 A HA 0.765 5.085 4.320 0.000 0.000 0.319 55 A C 1.032 178.446 177.584 -0.284 0.000 1.206 55 A CA 0.098 52.023 52.037 -0.187 0.000 0.835 55 A CB 0.677 19.496 19.000 -0.301 0.000 1.164 55 A HN 1.327 nan 8.150 nan 0.000 0.505 56 A N 1.467 124.043 122.820 -0.407 0.000 1.978 56 A HA -0.182 4.138 4.320 0.000 0.000 0.220 56 A C 1.786 178.887 177.584 -0.806 0.000 1.170 56 A CA 1.862 53.536 52.037 -0.606 0.000 0.636 56 A CB -1.027 17.325 19.000 -1.080 0.000 0.810 56 A HN 1.109 nan 8.150 nan 0.000 0.448 57 H N -1.815 116.715 119.070 -0.900 0.000 2.521 57 H HA -0.073 4.483 4.556 0.000 0.000 0.286 57 H C 1.593 176.709 175.328 -0.354 0.000 1.034 57 H CA 1.353 57.034 56.048 -0.612 0.000 1.278 57 H CB -0.645 28.600 29.762 -0.862 0.000 1.386 57 H HN 0.431 nan 8.280 nan 0.000 0.567 58 c N 0.775 118.853 118.600 -0.871 0.000 2.500 58 c HA 0.116 4.686 4.570 0.000 0.000 0.273 58 c C 0.389 173.959 174.090 -0.867 0.000 1.428 58 c CA -0.173 55.617 56.329 -0.899 0.000 1.766 58 c CB -1.344 40.375 42.510 -1.318 0.000 1.817 58 c HN 0.422 nan 8.230 nan 0.000 0.543 59 Y N -0.284 119.954 120.300 -0.102 0.000 2.650 59 Y HA 0.403 4.953 4.550 0.000 0.000 0.331 59 Y C 0.234 176.183 175.900 0.081 0.000 1.082 59 Y CA -1.638 56.477 58.100 0.025 0.000 1.171 59 Y CB -0.083 38.299 38.460 -0.130 0.000 1.326 59 Y HN -0.196 nan 8.280 nan 0.000 0.513 60 D N 3.548 124.101 120.400 0.254 0.000 2.661 60 D HA -0.072 4.569 4.640 0.000 0.000 0.244 60 D C -1.447 175.018 176.300 0.276 0.000 1.196 60 D CA -0.871 53.240 54.000 0.185 0.000 0.881 60 D CB 0.720 41.590 40.800 0.116 0.000 1.141 60 D HN 0.260 nan 8.370 nan 0.000 0.530 61 P HA -0.194 nan 4.420 nan 0.000 0.218 61 P C 1.103 178.530 177.300 0.212 0.000 1.146 61 P CA 1.425 64.634 63.100 0.181 0.000 0.813 61 P CB -0.248 31.463 31.700 0.019 0.000 0.778 62 T N -3.609 111.021 114.554 0.127 0.000 3.113 62 T HA -0.056 4.294 4.350 0.000 0.000 0.263 62 T C 1.562 176.296 174.700 0.057 0.000 1.143 62 T CA 0.639 62.782 62.100 0.073 0.000 1.090 62 T CB -0.620 68.267 68.868 0.031 0.000 0.922 62 T HN 0.076 nan 8.240 nan 0.000 0.521 63 Q N -0.349 119.489 119.800 0.063 0.000 2.360 63 Q HA 0.196 4.536 4.340 0.000 0.000 0.202 63 Q C -0.663 175.164 176.000 -0.289 0.000 0.915 63 Q CA 0.111 55.829 55.803 -0.141 0.000 0.943 63 Q CB 0.102 28.682 28.738 -0.263 0.000 1.064 63 Q HN 0.705 nan 8.270 nan 0.000 0.511 64 W N 0.150 121.458 121.300 0.013 0.000 2.719 64 W HA 0.440 5.101 4.660 0.001 0.000 0.352 64 W C -0.211 176.287 176.519 -0.036 0.000 1.085 64 W CA -0.513 56.844 57.345 0.020 0.000 1.187 64 W CB 1.569 31.052 29.460 0.038 0.000 1.417 64 W HN -0.393 nan 8.180 nan 0.000 0.557 65 T N 1.685 116.391 114.554 0.252 0.000 2.921 65 T HA 0.656 5.007 4.350 0.000 0.000 0.297 65 T C -0.897 173.749 174.700 -0.090 0.000 1.013 65 T CA -0.597 61.473 62.100 -0.050 0.000 0.990 65 T CB 1.335 70.061 68.868 -0.237 0.000 1.023 65 T HN 0.488 nan 8.240 nan 0.000 0.447 66 A N 2.851 125.535 122.820 -0.227 0.000 2.304 66 A HA 0.836 5.156 4.320 0.000 0.000 0.323 66 A C -1.026 176.338 177.584 -0.366 0.000 1.195 66 A CA -0.559 51.395 52.037 -0.139 0.000 0.826 66 A CB 0.230 19.198 19.000 -0.053 0.000 1.184 66 A HN 0.746 nan 8.150 nan 0.000 0.496 67 F N 2.259 122.223 119.950 0.023 0.000 2.402 67 F HA 0.522 5.049 4.527 0.000 0.000 0.355 67 F C -0.225 175.609 175.800 0.057 0.000 1.123 67 F CA -0.370 57.622 58.000 -0.013 0.000 1.021 67 F CB 1.612 40.545 39.000 -0.113 0.000 1.160 67 F HN 0.319 nan 8.300 nan 0.000 0.451 68 L N 2.075 123.420 121.223 0.204 0.000 2.334 68 L HA 0.703 5.044 4.340 0.000 0.000 0.275 68 L C 0.918 177.899 176.870 0.186 0.000 1.036 68 L CA -0.375 54.578 54.840 0.189 0.000 0.807 68 L CB 1.557 43.698 42.059 0.136 0.000 1.231 68 L HN 0.823 nan 8.230 nan 0.000 0.438 69 G N 1.559 110.467 108.800 0.179 0.000 2.153 69 G HA2 -0.270 3.690 3.960 0.000 0.000 0.252 69 G HA3 -0.270 3.690 3.960 0.000 0.000 0.252 69 G C -0.266 174.748 174.900 0.189 0.000 0.994 69 G CA 0.106 45.293 45.100 0.146 0.000 0.698 69 G HN 0.454 nan 8.290 nan 0.000 0.521 70 L N -0.463 120.919 121.223 0.265 0.000 2.371 70 L HA 0.769 5.109 4.340 0.000 0.000 0.272 70 L C 1.198 178.357 176.870 0.481 0.000 1.124 70 L CA 0.298 55.301 54.840 0.272 0.000 0.816 70 L CB 1.275 43.403 42.059 0.115 0.000 1.129 70 L HN 0.287 nan 8.230 nan 0.000 0.448 71 H N 0.772 120.014 119.070 0.285 0.000 2.258 71 H HA 0.317 4.874 4.556 0.000 0.000 0.250 71 H C -0.632 174.938 175.328 0.403 0.000 0.908 71 H CA 0.311 56.551 56.048 0.320 0.000 1.096 71 H CB 0.559 30.411 29.762 0.150 0.000 1.422 71 H HN 0.638 nan 8.280 nan 0.000 0.469 72 D N 0.285 120.799 120.400 0.191 0.000 2.408 72 D HA 0.108 4.748 4.640 0.000 0.000 0.243 72 D C 0.387 176.659 176.300 -0.046 0.000 1.075 72 D CA -0.322 53.723 54.000 0.076 0.000 0.832 72 D CB 1.720 42.574 40.800 0.089 0.000 1.162 72 D HN 0.194 nan 8.370 nan 0.000 0.515 73 Q N 1.460 121.179 119.800 -0.134 0.000 2.297 73 Q HA -0.103 4.237 4.340 0.000 0.000 0.208 73 Q C 1.481 177.382 176.000 -0.165 0.000 0.981 73 Q CA 0.977 56.623 55.803 -0.263 0.000 0.876 73 Q CB -0.052 28.527 28.738 -0.264 0.000 0.921 73 Q HN 0.575 nan 8.270 nan 0.000 0.446 74 S N -0.732 114.915 115.700 -0.088 0.000 2.593 74 S HA 0.058 4.528 4.470 0.000 0.000 0.217 74 S C 0.772 175.334 174.600 -0.063 0.000 0.966 74 S CA -0.050 58.112 58.200 -0.063 0.000 0.914 74 S CB 0.369 63.553 63.200 -0.027 0.000 0.776 74 S HN 0.078 nan 8.310 nan 0.000 0.523 75 Q N 1.251 121.008 119.800 -0.073 0.000 2.928 75 Q HA 0.308 4.648 4.340 0.000 0.000 0.353 75 Q C -0.658 175.286 176.000 -0.093 0.000 0.870 75 Q CA 0.011 55.783 55.803 -0.051 0.000 0.963 75 Q CB 0.685 29.426 28.738 0.005 0.000 1.419 75 Q HN 0.507 nan 8.270 nan 0.000 0.396 76 R N 0.838 121.227 120.500 -0.185 0.000 4.054 76 R HA 0.399 4.739 4.340 0.000 0.000 0.227 76 R C 0.117 176.352 176.300 -0.109 0.000 1.902 76 R CA 0.376 56.297 56.100 -0.299 0.000 1.590 76 R CB -0.293 29.591 30.300 -0.692 0.000 1.245 76 R HN 0.477 nan 8.270 nan 0.000 0.647 77 A N 0.668 123.495 122.820 0.011 0.000 2.436 77 A HA -0.099 4.222 4.320 0.000 0.000 0.686 77 A C -2.515 175.086 177.584 0.028 0.000 0.139 77 A CA -1.303 50.746 52.037 0.020 0.000 0.025 77 A CB -1.176 17.842 19.000 0.029 0.000 3.974 77 A HN 0.258 nan 8.150 nan 0.000 0.548 78 P HA 0.411 nan 4.420 nan 0.000 0.264 78 P C 1.278 178.594 177.300 0.027 0.000 1.183 78 P CA 1.983 65.094 63.100 0.020 0.000 0.763 78 P CB 0.505 32.211 31.700 0.010 0.000 0.807 79 G N 1.115 109.935 108.800 0.032 0.000 2.241 79 G HA2 -0.230 3.730 3.960 0.000 0.000 0.244 79 G HA3 -0.230 3.730 3.960 0.000 0.000 0.244 79 G C 0.158 175.095 174.900 0.062 0.000 0.998 79 G CA -0.048 45.075 45.100 0.039 0.000 0.621 79 G HN 0.553 nan 8.290 nan 0.000 0.519 80 V N 1.666 121.624 119.914 0.074 0.000 2.614 80 V HA 0.459 4.579 4.120 0.000 0.000 0.291 80 V C 0.520 176.682 176.094 0.113 0.000 1.049 80 V CA 0.290 62.657 62.300 0.111 0.000 1.038 80 V CB 1.465 33.357 31.823 0.115 0.000 0.980 80 V HN 0.465 nan 8.190 nan 0.000 0.481 81 Q N 3.068 122.941 119.800 0.123 0.000 2.333 81 Q HA 0.473 4.813 4.340 0.000 0.000 0.267 81 Q C -0.556 175.469 176.000 0.042 0.000 1.012 81 Q CA -0.458 55.390 55.803 0.075 0.000 0.824 81 Q CB 2.674 31.446 28.738 0.056 0.000 1.290 81 Q HN 0.793 nan 8.270 nan 0.000 0.449 82 E N 2.859 123.039 120.200 -0.033 0.000 2.175 82 E HA 0.368 4.718 4.350 0.000 0.000 0.278 82 E C -0.902 175.572 176.600 -0.209 0.000 0.969 82 E CA -0.639 55.617 56.400 -0.240 0.000 0.796 82 E CB 0.822 30.407 29.700 -0.192 0.000 1.104 82 E HN 0.329 nan 8.360 nan 0.000 0.395 83 R N 3.127 123.463 120.500 -0.274 0.000 2.698 83 R HA 0.451 4.791 4.340 0.000 0.000 0.275 83 R C -0.486 175.707 176.300 -0.177 0.000 1.001 83 R CA -0.782 55.211 56.100 -0.178 0.000 0.896 83 R CB 1.744 31.966 30.300 -0.130 0.000 1.218 83 R HN 0.633 nan 8.270 nan 0.000 0.462 84 R N 0.982 121.406 120.500 -0.127 0.000 2.607 84 R HA 0.588 4.928 4.340 0.000 0.000 0.261 84 R C -0.087 176.156 176.300 -0.095 0.000 1.051 84 R CA -0.828 55.218 56.100 -0.089 0.000 1.110 84 R CB 0.883 31.142 30.300 -0.067 0.000 1.158 84 R HN 0.305 nan 8.270 nan 0.000 0.543 85 L N 1.305 122.490 121.223 -0.064 0.000 2.325 85 L HA 0.331 4.671 4.340 0.000 0.000 0.278 85 L C 0.843 177.648 176.870 -0.107 0.000 1.023 85 L CA -0.474 54.298 54.840 -0.113 0.000 0.811 85 L CB 1.694 43.686 42.059 -0.111 0.000 1.249 85 L HN 0.551 nan 8.230 nan 0.000 0.431 86 K N 1.983 122.284 120.400 -0.165 0.000 2.276 86 K HA 0.202 4.522 4.320 0.000 0.000 0.198 86 K C 0.294 176.820 176.600 -0.125 0.000 1.052 86 K CA 0.590 56.793 56.287 -0.141 0.000 0.984 86 K CB 0.527 32.917 32.500 -0.183 0.000 0.836 86 K HN 0.588 nan 8.250 nan 0.000 0.490 87 R N -0.443 119.959 120.500 -0.164 0.000 2.664 87 R HA 0.404 4.744 4.340 0.000 0.000 0.266 87 R C -1.680 174.530 176.300 -0.151 0.000 1.046 87 R CA -0.591 55.439 56.100 -0.117 0.000 0.885 87 R CB 0.949 31.202 30.300 -0.079 0.000 1.254 87 R HN 0.065 nan 8.270 nan 0.000 0.465 88 I N 4.603 125.095 120.570 -0.130 0.000 2.439 88 I HA 0.380 4.550 4.170 0.000 0.000 0.285 88 I C -0.477 175.589 176.117 -0.085 0.000 1.021 88 I CA -0.672 60.501 61.300 -0.212 0.000 1.091 88 I CB 1.995 39.790 38.000 -0.342 0.000 1.242 88 I HN 0.445 nan 8.210 nan 0.000 0.439 89 I N 5.360 125.912 120.570 -0.030 0.000 2.337 89 I HA 0.254 4.425 4.170 0.000 0.000 0.285 89 I C 0.103 176.280 176.117 0.100 0.000 1.041 89 I CA -0.077 61.241 61.300 0.031 0.000 1.199 89 I CB 1.146 39.142 38.000 -0.005 0.000 1.370 89 I HN 0.484 nan 8.210 nan 0.000 0.470 90 S N 4.486 120.237 115.700 0.085 0.000 2.562 90 S HA 0.200 4.671 4.470 0.000 0.000 0.275 90 S C 0.041 174.735 174.600 0.157 0.000 1.281 90 S CA -0.417 57.837 58.200 0.090 0.000 1.045 90 S CB 0.531 63.750 63.200 0.031 0.000 0.962 90 S HN 0.451 nan 8.310 nan 0.000 0.503 91 H N 4.953 124.014 119.070 -0.014 0.000 3.034 91 H HA 0.018 4.575 4.556 0.000 0.000 0.324 91 H C -1.479 173.771 175.328 -0.129 0.000 1.015 91 H CA -0.997 54.885 56.048 -0.277 0.000 1.429 91 H CB 0.948 30.340 29.762 -0.616 0.000 1.429 91 H HN 0.388 nan 8.280 nan 0.000 0.585 92 P HA -0.143 nan 4.420 nan 0.000 0.222 92 P C 0.825 178.179 177.300 0.089 0.000 1.147 92 P CA 1.304 64.282 63.100 -0.204 0.000 0.790 92 P CB -0.054 31.401 31.700 -0.409 0.000 0.780 93 F N -2.071 117.974 119.950 0.160 0.000 2.693 93 F HA 0.196 4.723 4.527 0.000 0.000 0.303 93 F C 1.107 176.951 175.800 0.072 0.000 1.097 93 F CA -1.233 56.707 58.000 -0.099 0.000 1.330 93 F CB -0.213 38.313 39.000 -0.789 0.000 1.067 93 F HN -0.211 nan 8.300 nan 0.000 0.565 94 F N 2.974 123.067 119.950 0.239 0.000 2.608 94 F HA 0.052 4.579 4.527 0.000 0.000 0.380 94 F C 0.200 176.115 175.800 0.193 0.000 1.083 94 F CA -0.334 57.791 58.000 0.209 0.000 1.266 94 F CB 0.236 39.310 39.000 0.122 0.000 1.076 94 F HN -0.122 nan 8.300 nan 0.000 0.574 95 N N 4.992 123.295 118.700 -0.661 0.000 2.479 95 N HA 0.100 4.840 4.740 0.000 0.000 0.261 95 N C 0.016 175.004 175.510 -0.871 0.000 0.979 95 N CA -0.380 52.364 53.050 -0.510 0.000 0.930 95 N CB 0.985 39.408 38.487 -0.107 0.000 1.172 95 N HN 0.732 nan 8.380 nan 0.000 0.499 96 D N 2.431 122.436 120.400 -0.660 0.000 2.371 96 D HA -0.056 4.584 4.640 0.000 0.000 0.221 96 D C 1.045 177.443 176.300 0.163 0.000 0.986 96 D CA 0.533 54.419 54.000 -0.189 0.000 0.899 96 D CB -0.011 40.859 40.800 0.116 0.000 0.902 96 D HN 0.594 nan 8.370 nan 0.000 0.530 97 F N -0.223 119.674 119.950 -0.089 0.000 2.274 97 F HA -0.000 4.527 4.527 0.000 0.000 0.288 97 F C 2.387 178.060 175.800 -0.212 0.000 1.069 97 F CA 1.528 59.452 58.000 -0.126 0.000 1.343 97 F CB -0.201 38.733 39.000 -0.111 0.000 1.089 97 F HN -0.017 nan 8.300 nan 0.000 0.517 98 T N -3.332 111.184 114.554 -0.064 0.000 3.057 98 T HA 0.024 4.374 4.350 0.000 0.000 0.254 98 T C 0.759 175.387 174.700 -0.121 0.000 1.094 98 T CA 0.351 62.340 62.100 -0.184 0.000 1.088 98 T CB -0.359 68.514 68.868 0.009 0.000 0.934 98 T HN 0.225 nan 8.240 nan 0.000 0.497 99 F N 1.036 120.830 119.950 -0.260 0.000 2.953 99 F HA -0.109 4.418 4.527 0.000 0.000 0.292 99 F C 0.312 176.190 175.800 0.130 0.000 0.747 99 F CA -0.007 57.961 58.000 -0.054 0.000 1.222 99 F CB -2.401 36.504 39.000 -0.158 0.000 1.457 99 F HN 0.324 nan 8.300 nan 0.000 0.383 100 D N -0.474 120.058 120.400 0.221 0.000 2.423 100 D HA 0.178 4.818 4.640 0.000 0.000 0.238 100 D C 0.550 177.067 176.300 0.363 0.000 1.142 100 D CA 0.605 54.742 54.000 0.227 0.000 0.884 100 D CB 0.145 41.084 40.800 0.232 0.000 1.199 100 D HN 0.206 nan 8.370 nan 0.000 0.438 101 Y N -0.091 120.325 120.300 0.194 0.000 3.234 101 Y HA -0.254 4.296 4.550 0.000 0.000 0.207 101 Y C 0.188 176.147 175.900 0.099 0.000 1.316 101 Y CA 0.563 58.695 58.100 0.054 0.000 1.309 101 Y CB -1.324 37.107 38.460 -0.047 0.000 1.408 101 Y HN 0.354 nan 8.280 nan 0.000 0.544 102 D N 1.869 122.398 120.400 0.215 0.000 2.508 102 D HA 0.455 5.095 4.640 0.000 0.000 0.224 102 D C -0.178 176.053 176.300 -0.114 0.000 1.171 102 D CA 0.299 54.363 54.000 0.107 0.000 1.006 102 D CB -0.190 40.735 40.800 0.209 0.000 1.073 102 D HN 0.458 nan 8.370 nan 0.000 0.513 103 I N 1.003 121.436 120.570 -0.228 0.000 2.775 103 I HA 0.650 4.821 4.170 0.000 0.000 0.295 103 I C -1.837 174.223 176.117 -0.095 0.000 1.287 103 I CA -0.588 60.578 61.300 -0.222 0.000 1.029 103 I CB 1.744 39.453 38.000 -0.484 0.000 1.282 103 I HN 0.265 nan 8.210 nan 0.000 0.426 104 A N 7.015 129.849 122.820 0.023 0.000 2.556 104 A HA 0.849 5.169 4.320 0.000 0.000 0.294 104 A C -2.046 175.592 177.584 0.090 0.000 1.091 104 A CA -0.585 51.504 52.037 0.086 0.000 0.704 104 A CB 1.836 20.797 19.000 -0.065 0.000 1.300 104 A HN 0.611 nan 8.150 nan 0.000 0.406 105 L N 1.307 122.569 121.223 0.065 0.000 2.341 105 L HA 0.577 4.918 4.340 0.000 0.000 0.278 105 L C -1.053 175.877 176.870 0.101 0.000 1.005 105 L CA -0.395 54.486 54.840 0.068 0.000 0.818 105 L CB 1.568 43.553 42.059 -0.123 0.000 1.259 105 L HN 0.570 nan 8.230 nan 0.000 0.418 106 L N 2.988 124.272 121.223 0.102 0.000 2.325 106 L HA 0.487 4.827 4.340 0.000 0.000 0.281 106 L C -0.199 176.565 176.870 -0.177 0.000 1.004 106 L CA -0.440 54.333 54.840 -0.111 0.000 0.823 106 L CB 2.023 43.932 42.059 -0.249 0.000 1.236 106 L HN 0.610 nan 8.230 nan 0.000 0.415 107 E N 3.955 123.860 120.200 -0.491 0.000 2.115 107 E HA 0.385 4.735 4.350 0.000 0.000 0.282 107 E C -0.819 175.441 176.600 -0.566 0.000 0.987 107 E CA -0.657 55.135 56.400 -1.014 0.000 0.797 107 E CB 1.067 30.023 29.700 -1.241 0.000 1.086 107 E HN 0.496 nan 8.360 nan 0.000 0.397 108 L N 3.998 124.922 121.223 -0.498 0.000 2.456 108 L HA 0.033 4.373 4.340 0.000 0.000 0.272 108 L C 1.750 178.452 176.870 -0.281 0.000 1.189 108 L CA -0.047 54.614 54.840 -0.299 0.000 0.846 108 L CB 0.642 42.570 42.059 -0.218 0.000 1.111 108 L HN 0.710 nan 8.230 nan 0.000 0.475 109 E N 2.652 122.734 120.200 -0.196 0.000 2.208 109 E HA -0.079 4.271 4.350 0.000 0.000 0.193 109 E C 0.212 176.728 176.600 -0.140 0.000 0.988 109 E CA 0.993 57.297 56.400 -0.160 0.000 0.828 109 E CB 0.440 30.069 29.700 -0.118 0.000 0.763 109 E HN 0.552 nan 8.360 nan 0.000 0.478 110 K N 0.529 120.850 120.400 -0.132 0.000 2.464 110 K HA 0.386 4.706 4.320 0.000 0.000 0.253 110 K C -2.823 173.710 176.600 -0.112 0.000 0.933 110 K CA -2.267 53.955 56.287 -0.109 0.000 0.801 110 K CB 2.146 34.596 32.500 -0.084 0.000 1.271 110 K HN -0.265 nan 8.250 nan 0.000 0.430 111 P HA 0.025 nan 4.420 nan 0.000 0.269 111 P C -1.132 176.126 177.300 -0.069 0.000 1.209 111 P CA -0.209 62.831 63.100 -0.100 0.000 0.776 111 P CB 0.838 32.471 31.700 -0.112 0.000 0.876 112 A N 1.950 124.750 122.820 -0.033 0.000 2.386 112 A HA 0.166 4.486 4.320 0.000 0.000 0.248 112 A C 0.253 177.836 177.584 -0.001 0.000 1.082 112 A CA -0.213 51.843 52.037 0.032 0.000 0.789 112 A CB -0.200 18.888 19.000 0.146 0.000 1.025 112 A HN 0.605 nan 8.150 nan 0.000 0.490 113 E N 1.824 122.051 120.200 0.046 0.000 2.109 113 E HA 0.321 4.671 4.350 0.000 0.000 0.278 113 E C -1.189 175.519 176.600 0.180 0.000 0.954 113 E CA -0.313 56.104 56.400 0.028 0.000 0.779 113 E CB 0.419 30.131 29.700 0.021 0.000 1.093 113 E HN 0.663 nan 8.360 nan 0.000 0.401 114 Y N 2.865 123.179 120.300 0.023 0.000 2.597 114 Y HA 0.055 4.605 4.550 0.000 0.000 0.336 114 Y C 1.089 177.001 175.900 0.021 0.000 1.216 114 Y CA -0.121 57.997 58.100 0.030 0.000 1.463 114 Y CB 0.890 39.370 38.460 0.033 0.000 1.303 114 Y HN 0.610 nan 8.280 nan 0.000 0.576 115 S N -0.968 114.829 115.700 0.162 0.000 2.727 115 S HA 0.159 4.629 4.470 0.000 0.000 0.278 115 S C 0.526 175.143 174.600 0.029 0.000 1.186 115 S CA -0.311 57.937 58.200 0.080 0.000 0.836 115 S CB 0.875 64.113 63.200 0.063 0.000 1.186 115 S HN 0.644 nan 8.310 nan 0.000 0.499 116 S N 0.261 115.964 115.700 0.004 0.000 2.447 116 S HA -0.028 4.443 4.470 0.000 0.000 0.233 116 S C 1.413 175.980 174.600 -0.056 0.000 1.006 116 S CA 0.862 59.044 58.200 -0.031 0.000 0.957 116 S CB -0.617 62.560 63.200 -0.038 0.000 0.773 116 S HN 0.600 nan 8.310 nan 0.000 0.507 117 M N 1.006 120.588 119.600 -0.030 0.000 2.465 117 M HA 0.356 4.836 4.480 0.000 0.000 0.249 117 M C -0.305 175.986 176.300 -0.015 0.000 1.130 117 M CA 0.310 55.590 55.300 -0.034 0.000 1.067 117 M CB 0.410 33.010 32.600 -0.000 0.000 1.394 117 M HN 0.100 nan 8.290 nan 0.000 0.483 118 V N 1.212 121.132 119.914 0.010 0.000 2.447 118 V HA 0.501 4.621 4.120 0.000 0.000 0.292 118 V C -0.465 175.620 176.094 -0.016 0.000 1.021 118 V CA -0.691 61.636 62.300 0.045 0.000 0.850 118 V CB 2.518 34.410 31.823 0.116 0.000 1.005 118 V HN 0.317 nan 8.190 nan 0.000 0.426 119 R N 6.321 126.787 120.500 -0.057 0.000 2.604 119 R HA 0.527 4.867 4.340 0.000 0.000 0.270 119 R C -3.115 173.178 176.300 -0.012 0.000 1.052 119 R CA -1.494 54.485 56.100 -0.201 0.000 0.902 119 R CB 3.483 33.747 30.300 -0.060 0.000 1.233 119 R HN 0.453 nan 8.270 nan 0.000 0.455 120 P HA 0.095 nan 4.420 nan 0.000 0.274 120 P C -0.544 176.761 177.300 0.010 0.000 1.231 120 P CA -0.452 62.646 63.100 -0.004 0.000 0.790 120 P CB 0.926 32.583 31.700 -0.071 0.000 0.951 121 I N 1.926 122.442 120.570 -0.089 0.000 2.713 121 I HA 0.141 4.311 4.170 0.000 0.000 0.300 121 I C -0.220 175.637 176.117 -0.434 0.000 1.009 121 I CA -0.438 60.531 61.300 -0.551 0.000 1.305 121 I CB 1.289 38.843 38.000 -0.743 0.000 1.430 121 I HN 0.358 nan 8.210 nan 0.000 0.546 122 C N 6.780 125.689 119.300 -0.651 0.000 2.536 122 C HA 0.389 4.850 4.460 0.000 0.000 0.396 122 C C 0.449 175.156 174.990 -0.473 0.000 1.279 122 C CA -0.663 57.915 59.018 -0.733 0.000 2.148 122 C CB 0.107 26.873 27.740 -1.624 0.000 2.584 122 C HN 0.518 nan 8.230 nan 0.000 0.579 123 L N 5.571 126.684 121.223 -0.184 0.000 2.307 123 L HA 0.427 4.767 4.340 0.000 0.000 0.282 123 L C -1.837 175.213 176.870 0.299 0.000 1.051 123 L CA -1.280 53.605 54.840 0.076 0.000 0.804 123 L CB 1.136 43.240 42.059 0.075 0.000 1.197 123 L HN 0.475 nan 8.230 nan 0.000 0.431 124 P HA 0.165 nan 4.420 nan 0.000 0.282 124 P C -1.143 176.272 177.300 0.193 0.000 1.249 124 P CA -0.604 62.690 63.100 0.325 0.000 0.806 124 P CB 1.054 32.969 31.700 0.358 0.000 0.984 125 D N 0.915 121.378 120.400 0.106 0.000 2.368 125 D HA 0.121 4.761 4.640 0.000 0.000 0.240 125 D C 1.560 177.914 176.300 0.090 0.000 1.169 125 D CA -0.034 54.016 54.000 0.084 0.000 0.906 125 D CB 0.577 41.403 40.800 0.042 0.000 1.187 125 D HN 0.336 nan 8.370 nan 0.000 0.435 126 A N 1.270 124.134 122.820 0.073 0.000 1.978 126 A HA -0.191 4.130 4.320 0.000 0.000 0.220 126 A C 1.890 179.491 177.584 0.028 0.000 1.170 126 A CA 2.096 54.167 52.037 0.056 0.000 0.636 126 A CB -0.478 18.547 19.000 0.043 0.000 0.810 126 A HN 0.517 nan 8.150 nan 0.000 0.448 127 S N -1.433 114.278 115.700 0.018 0.000 2.603 127 S HA 0.037 4.507 4.470 0.000 0.000 0.220 127 S C 0.634 175.206 174.600 -0.047 0.000 0.967 127 S CA 0.144 58.336 58.200 -0.014 0.000 0.920 127 S CB -0.542 62.649 63.200 -0.014 0.000 0.773 127 S HN 0.657 nan 8.310 nan 0.000 0.529 128 H N 1.270 120.259 119.070 -0.135 0.000 2.722 128 H HA 0.499 5.056 4.556 0.000 0.000 0.328 128 H C -0.820 174.334 175.328 -0.291 0.000 1.067 128 H CA -0.085 55.808 56.048 -0.257 0.000 1.447 128 H CB 0.782 30.315 29.762 -0.381 0.000 1.469 128 H HN 0.029 nan 8.280 nan 0.000 0.544 129 V N 7.127 126.436 119.914 -1.009 0.000 2.370 129 V HA 0.151 4.271 4.120 0.000 0.000 0.283 129 V C -0.496 175.089 176.094 -0.848 0.000 1.023 129 V CA -0.587 61.318 62.300 -0.657 0.000 0.857 129 V CB 0.520 32.122 31.823 -0.367 0.000 0.985 129 V HN 0.627 nan 8.190 nan 0.000 0.443 130 F N 7.331 127.122 119.950 -0.265 0.000 2.404 130 F HA 0.397 4.925 4.527 0.001 0.000 0.359 130 F C -1.347 174.383 175.800 -0.117 0.000 1.134 130 F CA -2.338 55.593 58.000 -0.114 0.000 1.160 130 F CB 0.775 39.764 39.000 -0.018 0.000 1.186 130 F HN 0.349 nan 8.300 nan 0.000 0.526 131 P HA 0.167 nan 4.420 nan 0.000 0.271 131 P C -0.623 176.675 177.300 -0.004 0.000 1.218 131 P CA -0.389 62.699 63.100 -0.021 0.000 0.780 131 P CB 0.962 32.636 31.700 -0.043 0.000 0.901 132 A N 1.860 124.667 122.820 -0.023 0.000 2.540 132 A HA 0.401 4.721 4.320 0.000 0.000 0.239 132 A C 1.514 179.078 177.584 -0.033 0.000 1.061 132 A CA 0.825 52.842 52.037 -0.034 0.000 0.758 132 A CB -1.330 17.649 19.000 -0.035 0.000 0.991 132 A HN 0.956 nan 8.150 nan 0.000 0.502 133 G N 1.099 109.869 108.800 -0.050 0.000 2.241 133 G HA2 -0.250 3.711 3.960 0.000 0.000 0.244 133 G HA3 -0.250 3.711 3.960 0.000 0.000 0.244 133 G C 0.459 175.336 174.900 -0.039 0.000 0.998 133 G CA 0.604 45.678 45.100 -0.043 0.000 0.621 133 G HN 1.006 nan 8.290 nan 0.000 0.519 134 K N 1.405 121.790 120.400 -0.027 0.000 2.350 134 K HA 0.600 4.921 4.320 0.000 0.000 0.279 134 K C 0.816 177.385 176.600 -0.051 0.000 1.027 134 K CA 0.215 56.501 56.287 -0.003 0.000 0.969 134 K CB 0.476 33.010 32.500 0.056 0.000 0.954 134 K HN 0.608 nan 8.250 nan 0.000 0.474 135 A N 5.553 128.353 122.820 -0.034 0.000 2.409 135 A HA 0.388 4.708 4.320 0.000 0.000 0.262 135 A C -0.068 177.457 177.584 -0.099 0.000 1.113 135 A CA -0.532 51.441 52.037 -0.106 0.000 0.790 135 A CB -0.081 18.883 19.000 -0.061 0.000 1.046 135 A HN 0.689 nan 8.150 nan 0.000 0.496 136 I N -2.142 118.281 120.570 -0.246 0.000 3.191 136 I HA 0.716 4.886 4.170 0.000 0.000 0.313 136 I C -1.760 174.135 176.117 -0.370 0.000 1.193 136 I CA -1.419 59.787 61.300 -0.156 0.000 0.968 136 I CB 1.338 39.249 38.000 -0.149 0.000 1.262 136 I HN 0.704 nan 8.210 nan 0.000 0.456 137 W N 1.913 123.177 121.300 -0.060 0.000 2.573 137 W HA 0.736 5.396 4.660 0.000 0.000 0.326 137 W C -0.356 176.018 176.519 -0.241 0.000 1.049 137 W CA -0.860 56.408 57.345 -0.128 0.000 1.220 137 W CB 1.771 31.166 29.460 -0.108 0.000 1.373 137 W HN 0.397 nan 8.180 nan 0.000 0.507 138 V N 3.723 123.606 119.914 -0.051 0.000 2.581 138 V HA 0.844 4.964 4.120 0.000 0.000 0.303 138 V C -0.437 175.549 176.094 -0.179 0.000 1.041 138 V CA -0.406 61.842 62.300 -0.086 0.000 0.907 138 V CB 1.744 33.562 31.823 -0.008 0.000 0.994 138 V HN 0.606 nan 8.190 nan 0.000 0.442 139 T N 2.391 116.801 114.554 -0.240 0.000 2.903 139 T HA 0.970 5.320 4.350 0.000 0.000 0.299 139 T C -0.255 174.288 174.700 -0.262 0.000 1.093 139 T CA -0.182 61.686 62.100 -0.386 0.000 1.002 139 T CB 1.676 70.108 68.868 -0.727 0.000 1.127 139 T HN 1.702 nan 8.240 nan 0.000 0.488 140 G N -0.172 108.406 108.800 -0.370 0.000 2.313 140 G HA2 0.377 4.337 3.960 0.000 0.000 0.296 140 G HA3 0.377 4.337 3.960 0.000 0.000 0.296 140 G C -1.263 173.407 174.900 -0.384 0.000 1.356 140 G CA -0.847 44.079 45.100 -0.290 0.000 0.833 140 G HN 0.674 nan 8.290 nan 0.000 0.552 141 W N 1.143 122.371 121.300 -0.121 0.000 3.102 141 W HA 0.381 5.042 4.660 0.000 0.000 0.401 141 W C 1.119 177.563 176.519 -0.124 0.000 1.070 141 W CA -0.075 57.138 57.345 -0.220 0.000 1.921 141 W CB 0.817 29.964 29.460 -0.522 0.000 1.118 141 W HN 0.816 nan 8.180 nan 0.000 0.647 142 G N -0.121 108.774 108.800 0.158 0.000 2.611 142 G HA2 0.045 4.005 3.960 0.000 0.000 0.273 142 G HA3 0.045 4.005 3.960 0.000 0.000 0.273 142 G C -0.290 174.734 174.900 0.206 0.000 1.305 142 G CA -0.499 44.700 45.100 0.165 0.000 1.010 142 G HN 0.236 nan 8.290 nan 0.000 0.509 143 H N -1.197 117.921 119.070 0.080 0.000 2.972 143 H HA 0.049 4.606 4.556 0.000 0.000 0.343 143 H C 1.376 176.731 175.328 0.046 0.000 1.054 143 H CA 0.624 56.701 56.048 0.049 0.000 1.412 143 H CB 0.782 30.561 29.762 0.029 0.000 1.385 143 H HN 0.529 nan 8.280 nan 0.000 0.600 144 T N 0.168 114.807 114.554 0.141 0.000 3.086 144 T HA 0.119 4.469 4.350 0.000 0.000 0.250 144 T C 0.460 175.208 174.700 0.080 0.000 1.074 144 T CA -0.050 62.102 62.100 0.088 0.000 0.988 144 T CB 0.527 69.425 68.868 0.051 0.000 0.988 144 T HN 0.552 nan 8.240 nan 0.000 0.530 145 Q N -0.026 119.828 119.800 0.090 0.000 2.426 145 Q HA 0.273 4.613 4.340 0.000 0.000 0.278 145 Q C -1.933 174.145 176.000 0.130 0.000 1.007 145 Q CA -0.980 54.880 55.803 0.095 0.000 0.850 145 Q CB 2.219 30.985 28.738 0.046 0.000 1.427 145 Q HN 0.408 nan 8.270 nan 0.000 0.391 146 Y N 0.463 120.810 120.300 0.079 0.000 2.620 146 Y HA 0.218 4.769 4.550 0.000 0.000 0.330 146 Y C 1.242 177.192 175.900 0.083 0.000 1.186 146 Y CA 2.243 60.405 58.100 0.103 0.000 1.467 146 Y CB 0.371 38.872 38.460 0.069 0.000 1.262 146 Y HN 0.923 nan 8.280 nan 0.000 0.550 147 G N 3.360 111.758 108.800 -0.670 0.000 2.168 147 G HA2 -0.254 3.706 3.960 0.000 0.000 0.263 147 G HA3 -0.254 3.706 3.960 0.000 0.000 0.263 147 G C 0.487 175.198 174.900 -0.314 0.000 0.977 147 G CA 0.264 45.060 45.100 -0.507 0.000 0.659 147 G HN 1.250 nan 8.290 nan 0.000 0.533 151 G N 0.158 109.012 108.800 0.090 0.000 2.614 151 G HA2 0.556 4.516 3.960 0.000 0.000 0.239 151 G HA3 0.556 4.516 3.960 0.000 0.000 0.239 151 G C 0.251 175.217 174.900 0.109 0.000 1.240 151 G CA -0.296 44.925 45.100 0.202 0.000 0.842 151 G HN 1.341 nan 8.290 nan 0.000 0.584 152 A N 0.774 123.670 122.820 0.126 0.000 2.301 152 A HA 0.560 4.880 4.320 0.000 0.000 0.312 152 A C 1.241 178.924 177.584 0.165 0.000 1.182 152 A CA -0.681 51.417 52.037 0.103 0.000 0.826 152 A CB 0.862 19.897 19.000 0.059 0.000 1.134 152 A HN 0.640 nan 8.150 nan 0.000 0.501 153 L N 2.113 123.399 121.223 0.105 0.000 2.072 153 L HA 0.007 4.347 4.340 0.000 0.000 0.205 153 L C 0.295 177.272 176.870 0.178 0.000 1.079 153 L CA 0.764 55.665 54.840 0.101 0.000 0.752 153 L CB -0.238 41.845 42.059 0.039 0.000 0.906 153 L HN 0.537 nan 8.230 nan 0.000 0.436 154 I N 1.295 121.912 120.570 0.077 0.000 2.365 154 I HA 0.103 4.273 4.170 0.000 0.000 0.291 154 I C 0.170 176.182 176.117 -0.176 0.000 1.004 154 I CA -0.872 60.382 61.300 -0.075 0.000 1.311 154 I CB 1.268 39.193 38.000 -0.125 0.000 1.401 154 I HN -0.062 nan 8.210 nan 0.000 0.491 155 L N 7.622 128.604 121.223 -0.402 0.000 2.615 155 L HA -0.069 4.271 4.340 0.000 0.000 0.284 155 L C 0.239 176.848 176.870 -0.434 0.000 1.237 155 L CA 0.933 55.264 54.840 -0.849 0.000 0.905 155 L CB -0.022 41.556 42.059 -0.802 0.000 1.149 155 L HN 0.499 nan 8.230 nan 0.000 0.499 156 Q N 4.952 124.506 119.800 -0.410 0.000 2.257 156 Q HA 0.500 4.840 4.340 0.000 0.000 0.262 156 Q C -0.827 175.051 176.000 -0.202 0.000 0.997 156 Q CA -0.651 55.036 55.803 -0.194 0.000 0.873 156 Q CB 1.938 30.605 28.738 -0.118 0.000 1.312 156 Q HN 0.695 nan 8.270 nan 0.000 0.450 157 K N -1.272 119.094 120.400 -0.056 0.000 2.426 157 K HA 0.880 5.200 4.320 0.000 0.000 0.251 157 K C -0.652 176.057 176.600 0.180 0.000 0.941 157 K CA -1.086 55.195 56.287 -0.009 0.000 0.808 157 K CB 2.069 34.630 32.500 0.101 0.000 1.265 157 K HN 0.588 nan 8.250 nan 0.000 0.432 158 G N 0.922 109.849 108.800 0.211 0.000 2.719 158 G HA2 0.290 4.251 3.960 0.000 0.000 0.298 158 G HA3 0.290 4.251 3.960 0.000 0.000 0.298 158 G C -1.808 172.999 174.900 -0.155 0.000 1.411 158 G CA -0.618 44.546 45.100 0.107 0.000 0.991 158 G HN 0.666 nan 8.290 nan 0.000 0.509 159 E N 1.033 120.939 120.200 -0.489 0.000 2.174 159 E HA 0.604 4.954 4.350 0.000 0.000 0.282 159 E C 0.033 176.448 176.600 -0.309 0.000 0.992 159 E CA -0.638 55.200 56.400 -0.936 0.000 0.803 159 E CB 0.974 29.984 29.700 -1.150 0.000 1.090 159 E HN 0.548 nan 8.360 nan 0.000 0.396 160 I N 0.312 120.638 120.570 -0.407 0.000 3.174 160 I HA 0.635 4.805 4.170 0.000 0.000 0.313 160 I C -0.748 175.033 176.117 -0.560 0.000 1.155 160 I CA -1.355 59.649 61.300 -0.495 0.000 0.977 160 I CB 2.193 39.946 38.000 -0.412 0.000 1.248 160 I HN 0.309 nan 8.210 nan 0.000 0.453 161 R N 1.529 121.580 120.500 -0.749 0.000 2.740 161 R HA 0.645 4.985 4.340 0.000 0.000 0.282 161 R C -1.202 174.878 176.300 -0.367 0.000 0.969 161 R CA -1.074 54.755 56.100 -0.451 0.000 0.918 161 R CB 2.689 32.776 30.300 -0.355 0.000 1.175 161 R HN 0.457 nan 8.270 nan 0.000 0.464 162 V N 4.174 123.945 119.914 -0.237 0.000 2.599 162 V HA 0.066 4.186 4.120 0.000 0.000 0.300 162 V C 0.581 176.586 176.094 -0.149 0.000 1.034 162 V CA 0.558 62.750 62.300 -0.179 0.000 1.115 162 V CB 0.322 32.088 31.823 -0.096 0.000 0.934 162 V HN 0.534 nan 8.190 nan 0.000 0.485 163 I N 4.375 124.864 120.570 -0.134 0.000 2.460 163 I HA 0.293 4.464 4.170 0.000 0.000 0.298 163 I C 0.622 176.699 176.117 -0.067 0.000 0.989 163 I CA -0.539 60.700 61.300 -0.102 0.000 1.173 163 I CB 1.392 39.327 38.000 -0.108 0.000 1.338 163 I HN 0.647 nan 8.210 nan 0.000 0.456 164 N N 4.212 122.881 118.700 -0.051 0.000 2.357 164 N HA -0.134 4.606 4.740 0.000 0.000 0.257 164 N C 0.640 176.130 175.510 -0.033 0.000 1.250 164 N CA 0.503 53.531 53.050 -0.037 0.000 0.862 164 N CB 1.105 39.574 38.487 -0.030 0.000 1.066 164 N HN 0.604 nan 8.380 nan 0.000 0.468 165 Q N 2.675 122.459 119.800 -0.027 0.000 2.124 165 Q HA -0.091 4.249 4.340 0.000 0.000 0.202 165 Q C 1.378 177.368 176.000 -0.016 0.000 0.977 165 Q CA 2.024 57.815 55.803 -0.021 0.000 0.850 165 Q CB -0.238 28.491 28.738 -0.015 0.000 0.901 165 Q HN 0.778 nan 8.270 nan 0.000 0.429 166 T N -0.460 114.085 114.554 -0.015 0.000 2.746 166 T HA -0.133 4.217 4.350 0.000 0.000 0.267 166 T C 1.685 176.377 174.700 -0.013 0.000 1.039 166 T CA 1.706 63.800 62.100 -0.011 0.000 1.142 166 T CB -0.542 68.319 68.868 -0.011 0.000 0.866 166 T HN 0.399 nan 8.240 nan 0.000 0.444 167 T N 1.066 115.609 114.554 -0.018 0.000 2.684 167 T HA -0.162 4.188 4.350 0.000 0.000 0.267 167 T C 2.263 176.949 174.700 -0.023 0.000 1.036 167 T CA 1.268 63.356 62.100 -0.020 0.000 1.148 167 T CB -0.851 68.002 68.868 -0.025 0.000 0.863 167 T HN 0.510 nan 8.240 nan 0.000 0.436 168 c N 1.753 120.335 118.600 -0.030 0.000 2.413 168 c HA -0.130 4.440 4.570 0.000 0.000 0.277 168 c C 2.661 176.740 174.090 -0.019 0.000 1.228 168 c CA 1.273 57.579 56.329 -0.037 0.000 1.731 168 c CB -1.200 41.284 42.510 -0.042 0.000 2.042 168 c HN 0.628 nan 8.230 nan 0.000 0.468 169 E N 0.394 120.590 120.200 -0.005 0.000 2.118 169 E HA -0.190 4.161 4.350 0.000 0.000 0.195 169 E C 1.769 178.375 176.600 0.010 0.000 0.992 169 E CA 1.574 57.980 56.400 0.011 0.000 0.804 169 E CB -0.205 29.501 29.700 0.011 0.000 0.741 169 E HN 0.661 nan 8.360 nan 0.000 0.458 170 N N 0.345 119.045 118.700 0.001 0.000 2.331 170 N HA -0.055 4.686 4.740 0.000 0.000 0.180 170 N C 1.734 177.244 175.510 -0.000 0.000 1.019 170 N CA 0.667 53.718 53.050 0.001 0.000 0.881 170 N CB 0.007 38.492 38.487 -0.003 0.000 0.972 170 N HN 0.181 nan 8.380 nan 0.000 0.435 171 L N -0.221 120.998 121.223 -0.007 0.000 2.156 171 L HA 0.060 4.400 4.340 0.000 0.000 0.208 171 L C 0.386 177.256 176.870 0.000 0.000 1.095 171 L CA 0.739 55.572 54.840 -0.011 0.000 0.770 171 L CB 0.020 42.063 42.059 -0.027 0.000 0.914 171 L HN 0.009 nan 8.230 nan 0.000 0.439 172 L N 1.306 122.539 121.223 0.016 0.000 2.529 172 L HA 0.316 4.656 4.340 0.000 0.000 0.246 172 L C -2.302 174.607 176.870 0.065 0.000 1.394 172 L CA -1.652 53.223 54.840 0.058 0.000 0.906 172 L CB 0.911 43.028 42.059 0.096 0.000 1.170 172 L HN -0.160 nan 8.230 nan 0.000 0.501 173 P HA -0.061 nan 4.420 nan 0.000 0.264 173 P C -0.211 177.109 177.300 0.033 0.000 1.183 173 P CA 0.428 63.545 63.100 0.030 0.000 0.763 173 P CB 0.927 32.637 31.700 0.017 0.000 0.807 174 Q N 0.764 120.584 119.800 0.033 0.000 2.481 174 Q HA -0.214 4.126 4.340 0.000 0.000 0.258 174 Q C 0.404 176.423 176.000 0.033 0.000 0.961 174 Q CA 1.374 57.195 55.803 0.030 0.000 1.121 174 Q CB -2.620 26.130 28.738 0.021 0.000 1.503 174 Q HN 0.715 nan 8.270 nan 0.000 0.544 175 Q N -0.885 118.955 119.800 0.067 0.000 2.210 175 Q HA 0.360 4.700 4.340 0.000 0.000 0.252 175 Q C 0.280 176.402 176.000 0.205 0.000 0.811 175 Q CA -0.024 55.838 55.803 0.098 0.000 0.953 175 Q CB 1.173 30.007 28.738 0.160 0.000 1.136 175 Q HN 0.366 nan 8.270 nan 0.000 0.491 176 I N 2.538 123.204 120.570 0.160 0.000 2.312 176 I HA 0.197 4.367 4.170 0.000 0.000 0.290 176 I C 0.381 176.556 176.117 0.097 0.000 1.008 176 I CA -0.457 60.934 61.300 0.151 0.000 1.226 176 I CB 1.322 39.374 38.000 0.087 0.000 1.371 176 I HN 0.024 nan 8.210 nan 0.000 0.468 177 T N 2.689 117.303 114.554 0.101 0.000 2.912 177 T HA 0.402 4.753 4.350 0.000 0.000 0.280 177 T C -2.084 172.628 174.700 0.019 0.000 0.989 177 T CA -1.997 60.134 62.100 0.051 0.000 0.995 177 T CB 1.723 70.616 68.868 0.041 0.000 1.077 177 T HN 0.227 nan 8.240 nan 0.000 0.531 178 P HA 0.112 nan 4.420 nan 0.000 0.230 178 P C 1.117 178.381 177.300 -0.060 0.000 1.158 178 P CA 0.361 63.443 63.100 -0.030 0.000 0.769 178 P CB 0.081 31.761 31.700 -0.033 0.000 0.807 179 R N -1.754 118.687 120.500 -0.098 0.000 2.275 179 R HA 0.209 4.549 4.340 0.000 0.000 0.199 179 R C 0.976 177.291 176.300 0.026 0.000 0.989 179 R CA 0.516 56.552 56.100 -0.107 0.000 1.016 179 R CB -0.648 29.491 30.300 -0.268 0.000 0.918 179 R HN 0.283 nan 8.270 nan 0.000 0.473 180 M N -0.456 119.170 119.600 0.043 0.000 2.528 180 M HA 0.435 4.915 4.480 0.000 0.000 0.318 180 M C -0.515 175.811 176.300 0.043 0.000 1.195 180 M CA -0.498 54.847 55.300 0.076 0.000 1.000 180 M CB 2.117 34.784 32.600 0.112 0.000 1.615 180 M HN -0.068 nan 8.290 nan 0.000 0.469 181 M N 1.067 120.693 119.600 0.044 0.000 2.324 181 M HA 0.433 4.914 4.480 0.000 0.000 0.288 181 M C -1.971 174.341 176.300 0.020 0.000 1.097 181 M CA -0.510 54.802 55.300 0.020 0.000 0.928 181 M CB 1.746 34.357 32.600 0.018 0.000 1.648 181 M HN 0.773 nan 8.290 nan 0.000 0.460 182 c N 3.698 122.278 118.600 -0.033 0.000 2.452 182 c HA 0.707 5.278 4.570 0.000 0.000 0.379 182 c C -0.257 173.790 174.090 -0.072 0.000 1.275 182 c CA -0.437 55.862 56.329 -0.049 0.000 2.056 182 c CB 0.476 42.930 42.510 -0.093 0.000 2.506 182 c HN 0.616 nan 8.230 nan 0.000 0.560 183 V N 4.624 124.506 119.914 -0.053 0.000 2.501 183 V HA 0.338 4.458 4.120 0.000 0.000 0.277 183 V C -0.784 175.177 176.094 -0.222 0.000 1.004 183 V CA -0.269 61.884 62.300 -0.245 0.000 0.862 183 V CB 0.255 31.755 31.823 -0.538 0.000 1.035 183 V HN 0.674 nan 8.190 nan 0.000 0.448 184 F N 3.280 123.197 119.950 -0.055 0.000 2.421 184 F HA 0.500 5.027 4.527 0.000 0.000 0.337 184 F C 1.058 176.833 175.800 -0.042 0.000 1.105 184 F CA -0.968 57.001 58.000 -0.051 0.000 1.049 184 F CB 1.596 40.566 39.000 -0.051 0.000 1.139 184 F HN 0.283 nan 8.300 nan 0.000 0.479 185 L N 3.399 124.695 121.223 0.122 0.000 3.499 185 L HA 0.120 4.460 4.340 0.000 0.000 0.265 185 L C 0.817 177.729 176.870 0.070 0.000 1.324 185 L CA 0.121 54.998 54.840 0.062 0.000 1.067 185 L CB -1.865 40.217 42.059 0.037 0.000 1.487 185 L HN 0.858 nan 8.230 nan 0.000 0.415 186 G N -2.086 106.775 108.800 0.102 0.000 2.896 186 G HA2 0.558 4.518 3.960 0.000 0.000 0.247 186 G HA3 0.558 4.518 3.960 0.000 0.000 0.247 186 G C 0.440 175.394 174.900 0.089 0.000 1.187 186 G CA 0.229 45.384 45.100 0.090 0.000 0.837 186 G HN 0.126 nan 8.290 nan 0.000 0.559 187 G N -1.918 106.912 108.800 0.050 0.000 2.812 187 G HA2 -0.117 3.843 3.960 0.000 0.000 0.219 187 G HA3 -0.117 3.843 3.960 0.000 0.000 0.219 187 G C 0.153 175.082 174.900 0.049 0.000 1.275 187 G CA 0.835 45.945 45.100 0.016 0.000 0.769 187 G HN 1.687 nan 8.290 nan 0.000 0.527 188 V N 1.453 121.443 119.914 0.127 0.000 2.588 188 V HA 0.784 4.904 4.120 0.000 0.000 0.304 188 V C -0.586 175.599 176.094 0.151 0.000 1.042 188 V CA -0.065 62.321 62.300 0.143 0.000 0.877 188 V CB 1.812 33.754 31.823 0.199 0.000 0.996 188 V HN 0.617 nan 8.190 nan 0.000 0.425 189 D N 1.521 121.982 120.400 0.101 0.000 2.694 189 D HA 0.410 5.051 4.640 0.000 0.000 0.260 189 D C -0.409 175.944 176.300 0.089 0.000 1.250 189 D CA -0.193 53.862 54.000 0.091 0.000 0.763 189 D CB 2.328 43.172 40.800 0.074 0.000 1.311 189 D HN 0.621 nan 8.370 nan 0.000 0.420 190 S N -0.216 115.543 115.700 0.099 0.000 2.645 190 S HA 0.755 5.226 4.470 0.000 0.000 0.266 190 S C 0.118 174.757 174.600 0.066 0.000 1.258 190 S CA -0.462 57.787 58.200 0.082 0.000 0.990 190 S CB 1.445 64.696 63.200 0.085 0.000 0.967 190 S HN 0.685 nan 8.310 nan 0.000 0.556 191 c N -0.414 118.230 118.600 0.073 0.000 3.293 191 c HA 0.471 5.041 4.570 0.000 0.000 0.362 191 c C -0.804 173.306 174.090 0.033 0.000 1.539 191 c CA -0.578 55.803 56.329 0.087 0.000 1.201 191 c CB 1.205 43.802 42.510 0.144 0.000 1.770 191 c HN 1.082 nan 8.230 nan 0.000 0.440 192 Q N 0.560 120.326 119.800 -0.058 0.000 2.308 192 Q HA 0.342 4.682 4.340 0.000 0.000 0.313 192 Q C 1.111 176.996 176.000 -0.191 0.000 1.075 192 Q CA 1.940 57.624 55.803 -0.198 0.000 0.995 192 Q CB 0.068 28.512 28.738 -0.490 0.000 1.107 192 Q HN 1.666 nan 8.270 nan 0.000 0.380 193 G N 3.849 112.646 108.800 -0.005 0.000 2.234 193 G HA2 -0.221 3.739 3.960 0.000 0.000 0.235 193 G HA3 -0.221 3.739 3.960 0.000 0.000 0.235 193 G C 0.368 175.443 174.900 0.290 0.000 0.997 193 G CA 0.240 45.434 45.100 0.157 0.000 0.623 193 G HN 0.746 nan 8.290 nan 0.000 0.514 194 D N 1.015 121.520 120.400 0.176 0.000 2.333 194 D HA 0.190 4.831 4.640 0.000 0.000 0.208 194 D C 1.416 177.809 176.300 0.156 0.000 0.984 194 D CA 0.731 54.836 54.000 0.176 0.000 0.873 194 D CB 0.060 40.926 40.800 0.109 0.000 0.935 194 D HN 0.369 nan 8.370 nan 0.000 0.521 195 S N -0.444 115.337 115.700 0.135 0.000 2.573 195 S HA 0.260 4.730 4.470 0.000 0.000 0.297 195 S C 1.588 176.212 174.600 0.040 0.000 1.280 195 S CA 0.892 59.160 58.200 0.113 0.000 1.061 195 S CB 0.838 64.134 63.200 0.160 0.000 0.812 195 S HN 0.485 nan 8.310 nan 0.000 0.500 196 G N 2.133 110.950 108.800 0.028 0.000 2.268 196 G HA2 -0.193 3.768 3.960 0.000 0.000 0.240 196 G HA3 -0.193 3.768 3.960 0.000 0.000 0.240 196 G C 0.435 175.398 174.900 0.104 0.000 1.010 196 G CA -0.018 45.095 45.100 0.022 0.000 0.618 196 G HN 1.147 nan 8.290 nan 0.000 0.516 197 G N 1.089 109.974 108.800 0.142 0.000 2.634 197 G HA2 0.592 4.552 3.960 0.000 0.000 0.255 197 G HA3 0.592 4.552 3.960 0.000 0.000 0.255 197 G C -2.004 172.990 174.900 0.158 0.000 1.205 197 G CA -0.176 45.024 45.100 0.168 0.000 0.884 197 G HN 0.397 nan 8.290 nan 0.000 0.549 198 P HA 0.322 nan 4.420 nan 0.000 0.286 198 P C -0.511 176.840 177.300 0.085 0.000 1.261 198 P CA -0.514 62.667 63.100 0.135 0.000 0.821 198 P CB 1.772 33.577 31.700 0.175 0.000 1.013 199 L N 1.820 123.051 121.223 0.014 0.000 2.290 199 L HA 0.261 4.601 4.340 0.000 0.000 0.284 199 L C 0.668 177.516 176.870 -0.036 0.000 1.078 199 L CA -0.130 54.657 54.840 -0.088 0.000 0.815 199 L CB 0.801 42.696 42.059 -0.273 0.000 1.162 199 L HN 0.345 nan 8.230 nan 0.000 0.435 200 S N 1.829 117.575 115.700 0.077 0.000 2.442 200 S HA 0.359 4.830 4.470 0.000 0.000 0.297 200 S C -0.250 174.503 174.600 0.256 0.000 1.131 200 S CA -0.434 57.889 58.200 0.206 0.000 1.092 200 S CB 1.579 65.097 63.200 0.531 0.000 0.998 200 S HN 0.584 nan 8.310 nan 0.000 0.478 201 S N 3.042 118.864 115.700 0.204 0.000 2.519 201 S HA 0.472 4.942 4.470 0.000 0.000 0.309 201 S C -0.457 174.332 174.600 0.316 0.000 1.100 201 S CA -0.640 57.720 58.200 0.266 0.000 1.059 201 S CB 0.561 63.912 63.200 0.251 0.000 1.008 201 S HN 0.447 nan 8.310 nan 0.000 0.478 202 V N 6.372 126.476 119.914 0.316 0.000 2.439 202 V HA 0.227 4.347 4.120 0.000 0.000 0.271 202 V C 0.878 177.094 176.094 0.203 0.000 1.040 202 V CA 0.096 62.548 62.300 0.253 0.000 1.002 202 V CB 0.794 32.762 31.823 0.242 0.000 1.000 202 V HN 0.871 nan 8.190 nan 0.000 0.477 203 E N 3.586 123.894 120.200 0.181 0.000 2.115 203 E HA -0.026 4.324 4.350 0.000 0.000 0.213 203 E C 1.461 178.089 176.600 0.046 0.000 0.936 203 E CA 0.827 57.265 56.400 0.064 0.000 0.947 203 E CB -0.586 29.048 29.700 -0.109 0.000 1.169 203 E HN 0.973 nan 8.360 nan 0.000 0.497 204 D N 0.667 121.092 120.400 0.042 0.000 2.519 204 D HA -0.196 4.444 4.640 0.000 0.000 0.199 204 D C 1.087 177.422 176.300 0.059 0.000 0.997 204 D CA 1.363 55.390 54.000 0.046 0.000 1.073 204 D CB -1.137 39.689 40.800 0.044 0.000 0.806 204 D HN 0.529 nan 8.370 nan 0.000 0.471 205 G N -1.015 107.831 108.800 0.076 0.000 2.217 205 G HA2 -0.368 3.592 3.960 0.000 0.000 0.246 205 G HA3 -0.368 3.592 3.960 0.000 0.000 0.246 205 G C 0.409 175.369 174.900 0.099 0.000 0.990 205 G CA 0.047 45.196 45.100 0.081 0.000 0.627 205 G HN 0.624 nan 8.290 nan 0.000 0.522 206 R N 0.105 120.678 120.500 0.122 0.000 2.643 206 R HA 0.535 4.876 4.340 0.000 0.000 0.270 206 R C 0.485 176.885 176.300 0.166 0.000 1.061 206 R CA 0.026 56.192 56.100 0.111 0.000 1.107 206 R CB 0.603 30.980 30.300 0.129 0.000 0.999 206 R HN 0.331 nan 8.270 nan 0.000 0.460 207 I N 3.248 123.807 120.570 -0.019 0.000 2.353 207 I HA 0.236 4.407 4.170 0.000 0.000 0.293 207 I C -0.508 175.447 176.117 -0.271 0.000 0.992 207 I CA -0.297 60.972 61.300 -0.052 0.000 1.268 207 I CB 0.697 38.602 38.000 -0.159 0.000 1.387 207 I HN 0.305 nan 8.210 nan 0.000 0.478 208 F N 3.523 123.406 119.950 -0.112 0.000 2.492 208 F HA 0.368 4.895 4.527 0.000 0.000 0.327 208 F C 0.423 176.181 175.800 -0.071 0.000 1.079 208 F CA -0.663 57.297 58.000 -0.066 0.000 0.967 208 F CB 1.483 40.536 39.000 0.088 0.000 1.169 208 F HN 0.372 nan 8.300 nan 0.000 0.472 209 Q N 1.541 121.373 119.800 0.053 0.000 2.295 209 Q HA 0.500 4.840 4.340 0.000 0.000 0.259 209 Q C 0.107 176.085 176.000 -0.037 0.000 0.976 209 Q CA -0.088 55.706 55.803 -0.016 0.000 0.923 209 Q CB 1.425 30.155 28.738 -0.012 0.000 1.185 209 Q HN 0.885 nan 8.270 nan 0.000 0.410 210 A N 3.410 126.023 122.820 -0.344 0.000 2.044 210 A HA 0.457 4.777 4.320 0.000 0.000 0.213 210 A C 0.674 178.038 177.584 -0.365 0.000 1.169 210 A CA 0.926 52.416 52.037 -0.912 0.000 0.724 210 A CB 0.363 18.519 19.000 -1.407 0.000 0.840 210 A HN 0.808 nan 8.150 nan 0.000 0.463 211 G N -2.228 106.476 108.800 -0.159 0.000 2.488 211 G HA2 0.470 4.431 3.960 0.000 0.000 0.301 211 G HA3 0.470 4.431 3.960 0.000 0.000 0.301 211 G C -1.828 173.129 174.900 0.096 0.000 1.339 211 G CA -0.043 45.061 45.100 0.006 0.000 0.803 211 G HN 0.425 nan 8.290 nan 0.000 0.482 212 V N 0.369 120.390 119.914 0.179 0.000 2.540 212 V HA 0.473 4.593 4.120 0.000 0.000 0.302 212 V C 0.391 176.629 176.094 0.241 0.000 1.035 212 V CA -0.782 61.626 62.300 0.180 0.000 0.873 212 V CB 1.569 33.459 31.823 0.111 0.000 0.992 212 V HN 0.685 nan 8.190 nan 0.000 0.428 213 V N 3.772 123.821 119.914 0.225 0.000 2.557 213 V HA 0.102 4.223 4.120 0.000 0.000 0.301 213 V C 1.093 177.200 176.094 0.023 0.000 1.026 213 V CA 1.313 63.637 62.300 0.040 0.000 1.137 213 V CB 0.833 32.709 31.823 0.087 0.000 0.917 213 V HN 1.100 nan 8.190 nan 0.000 0.484 214 S N 4.835 120.482 115.700 -0.089 0.000 3.334 214 S HA 0.356 4.826 4.470 0.000 0.000 0.224 214 S C -0.108 174.717 174.600 0.375 0.000 0.959 214 S CA 0.052 58.393 58.200 0.236 0.000 0.815 214 S CB 0.554 63.930 63.200 0.293 0.000 0.861 214 S HN 0.884 nan 8.310 nan 0.000 0.596 215 W N -0.041 121.232 121.300 -0.045 0.000 2.937 215 W HA 0.642 5.303 4.660 0.000 0.000 0.360 215 W C -0.657 175.779 176.519 -0.139 0.000 1.215 215 W CA -0.567 56.738 57.345 -0.067 0.000 1.183 215 W CB 0.364 29.773 29.460 -0.085 0.000 1.458 215 W HN 0.540 nan 8.180 nan 0.000 0.574 216 G N 0.455 109.350 108.800 0.157 0.000 2.601 216 G HA2 0.361 4.321 3.960 0.000 0.000 0.291 216 G HA3 0.361 4.321 3.960 0.000 0.000 0.291 216 G C -2.207 172.780 174.900 0.145 0.000 1.456 216 G CA -0.599 44.460 45.100 -0.069 0.000 0.804 216 G HN 0.517 nan 8.290 nan 0.000 0.499 220 c N 0.770 119.334 118.600 -0.059 0.000 3.370 220 c HA 0.768 5.338 4.570 0.000 0.000 0.190 220 c C -0.210 173.912 174.090 0.053 0.000 1.647 220 c CA -0.450 55.922 56.329 0.070 0.000 1.277 220 c CB -1.287 41.346 42.510 0.204 0.000 2.037 220 c HN 0.667 nan 8.230 nan 0.000 0.537 221 Q N -0.230 119.568 119.800 -0.003 0.000 2.944 221 Q HA 0.113 4.454 4.340 0.000 0.000 0.247 221 Q C -0.878 175.118 176.000 -0.005 0.000 0.985 221 Q CA -0.727 55.066 55.803 -0.016 0.000 0.872 221 Q CB 0.920 29.627 28.738 -0.052 0.000 2.052 221 Q HN 0.590 nan 8.270 nan 0.000 0.515 222 R N 1.625 122.123 120.500 -0.003 0.000 2.585 222 R HA -0.002 4.339 4.340 0.000 0.000 0.275 222 R C -0.046 176.250 176.300 -0.006 0.000 1.018 222 R CA 0.888 56.990 56.100 0.003 0.000 1.072 222 R CB 0.166 30.466 30.300 0.000 0.000 0.953 222 R HN 0.726 nan 8.270 nan 0.000 0.419 223 N N 1.987 120.687 118.700 -0.001 0.000 2.753 223 N HA -0.192 4.548 4.740 0.000 0.000 0.251 223 N C -1.221 174.272 175.510 -0.027 0.000 1.097 223 N CA 1.593 54.636 53.050 -0.012 0.000 0.786 223 N CB -0.618 37.862 38.487 -0.011 0.000 1.137 223 N HN 0.652 nan 8.380 nan 0.000 0.566 224 K N 0.127 120.507 120.400 -0.033 0.000 2.954 224 K HA 0.223 4.544 4.320 0.000 0.000 0.171 224 K C -2.504 174.053 176.600 -0.072 0.000 1.079 224 K CA -1.026 55.226 56.287 -0.058 0.000 0.908 224 K CB 1.886 34.350 32.500 -0.059 0.000 1.142 224 K HN 0.071 nan 8.250 nan 0.000 0.613 225 P HA 0.021 nan 4.420 nan 0.000 0.272 225 P C 0.323 177.540 177.300 -0.139 0.000 1.230 225 P CA -0.082 62.971 63.100 -0.080 0.000 0.788 225 P CB 0.851 32.498 31.700 -0.088 0.000 0.949 226 G N 0.487 109.234 108.800 -0.088 0.000 2.544 226 G HA2 0.371 4.331 3.960 0.000 0.000 0.242 226 G HA3 0.371 4.331 3.960 0.000 0.000 0.242 226 G C -0.526 174.185 174.900 -0.316 0.000 1.247 226 G CA -0.373 44.592 45.100 -0.226 0.000 0.840 226 G HN 0.365 nan 8.290 nan 0.000 0.578 227 V N 1.535 121.012 119.914 -0.728 0.000 2.459 227 V HA 0.490 4.610 4.120 0.000 0.000 0.295 227 V C -0.963 174.721 176.094 -0.685 0.000 1.029 227 V CA -0.588 61.288 62.300 -0.707 0.000 0.874 227 V CB 1.014 32.008 31.823 -1.381 0.000 0.985 227 V HN 0.624 nan 8.190 nan 0.000 0.438 228 Y N 0.737 120.928 120.300 -0.183 0.000 2.499 228 Y HA 0.517 5.067 4.550 0.001 0.000 0.347 228 Y C 0.648 176.552 175.900 0.008 0.000 0.987 228 Y CA -0.858 57.206 58.100 -0.060 0.000 1.044 228 Y CB 2.057 40.470 38.460 -0.078 0.000 1.245 228 Y HN 0.524 nan 8.280 nan 0.000 0.461 229 T N 3.526 118.199 114.554 0.199 0.000 2.832 229 T HA 0.327 4.677 4.350 0.000 0.000 0.296 229 T C 0.198 175.020 174.700 0.204 0.000 0.968 229 T CA -0.669 61.543 62.100 0.187 0.000 1.107 229 T CB 0.106 69.059 68.868 0.141 0.000 0.916 229 T HN 0.369 nan 8.240 nan 0.000 0.517 230 R N 2.224 122.850 120.500 0.211 0.000 2.594 230 R HA 0.210 4.550 4.340 0.000 0.000 0.272 230 R C 0.843 177.329 176.300 0.310 0.000 1.074 230 R CA -0.739 55.475 56.100 0.191 0.000 1.105 230 R CB 0.418 30.791 30.300 0.121 0.000 1.008 230 R HN 0.399 nan 8.270 nan 0.000 0.472 231 L N 3.605 124.993 121.223 0.275 0.000 2.286 231 L HA 0.096 4.436 4.340 0.000 0.000 0.203 231 L C -0.961 176.099 176.870 0.316 0.000 1.068 231 L CA 0.739 55.787 54.840 0.346 0.000 0.811 231 L CB -1.471 40.753 42.059 0.274 0.000 0.989 231 L HN 0.424 nan 8.230 nan 0.000 0.467 232 P HA -0.174 nan 4.420 nan 0.000 0.216 232 P C 2.025 179.366 177.300 0.069 0.000 1.150 232 P CA 1.321 64.534 63.100 0.188 0.000 0.843 232 P CB 0.024 31.825 31.700 0.169 0.000 0.787 233 L N -3.130 118.054 121.223 -0.066 0.000 2.261 233 L HA -0.142 4.199 4.340 0.000 0.000 0.216 233 L C 1.517 178.119 176.870 -0.446 0.000 1.114 233 L CA 1.251 55.895 54.840 -0.328 0.000 0.777 233 L CB -0.754 40.932 42.059 -0.622 0.000 0.910 233 L HN -0.038 nan 8.230 nan 0.000 0.440 234 F N -1.217 118.837 119.950 0.174 0.000 2.664 234 F HA 0.146 4.674 4.527 0.001 0.000 0.303 234 F C 2.157 178.123 175.800 0.276 0.000 1.092 234 F CA -0.315 57.846 58.000 0.269 0.000 1.305 234 F CB -0.203 38.975 39.000 0.297 0.000 1.054 234 F HN -0.157 nan 8.300 nan 0.000 0.565 235 R N 1.288 121.954 120.500 0.277 0.000 2.083 235 R HA -0.161 4.179 4.340 0.000 0.000 0.237 235 R C 1.536 177.941 176.300 0.175 0.000 1.137 235 R CA 2.071 58.296 56.100 0.208 0.000 0.951 235 R CB -0.660 29.727 30.300 0.144 0.000 0.851 235 R HN 0.082 nan 8.270 nan 0.000 0.434 236 D N -1.337 119.170 120.400 0.177 0.000 2.144 236 D HA -0.152 4.488 4.640 0.000 0.000 0.200 236 D C 1.499 177.905 176.300 0.178 0.000 0.978 236 D CA 1.074 55.159 54.000 0.141 0.000 0.833 236 D CB -0.529 40.348 40.800 0.129 0.000 0.961 236 D HN 0.334 nan 8.370 nan 0.000 0.470 237 W N 1.626 122.989 121.300 0.105 0.000 2.358 237 W HA -0.088 4.572 4.660 0.000 0.000 0.303 237 W C 1.976 178.496 176.519 0.003 0.000 1.208 237 W CA 1.111 58.511 57.345 0.092 0.000 1.274 237 W CB -0.395 29.230 29.460 0.276 0.000 1.138 237 W HN -0.123 nan 8.180 nan 0.000 0.515 238 I N 0.695 121.291 120.570 0.044 0.000 2.179 238 I HA -0.319 3.852 4.170 0.000 0.000 0.242 238 I C 2.418 178.339 176.117 -0.328 0.000 1.088 238 I CA 1.814 62.960 61.300 -0.256 0.000 1.357 238 I CB -0.749 37.230 38.000 -0.035 0.000 1.051 238 I HN -0.110 nan 8.210 nan 0.000 0.409 239 K N 1.376 121.682 120.400 -0.157 0.000 2.032 239 K HA -0.223 4.097 4.320 0.000 0.000 0.209 239 K C 1.885 178.360 176.600 -0.208 0.000 1.048 239 K CA 1.662 57.856 56.287 -0.156 0.000 0.927 239 K CB -0.108 32.356 32.500 -0.059 0.000 0.712 239 K HN 0.084 nan 8.250 nan 0.000 0.441 240 E N 0.372 120.455 120.200 -0.194 0.000 2.110 240 E HA -0.090 4.261 4.350 0.000 0.000 0.193 240 E C 1.509 177.926 176.600 -0.305 0.000 0.988 240 E CA 1.230 57.513 56.400 -0.194 0.000 0.804 240 E CB -0.160 29.466 29.700 -0.125 0.000 0.745 240 E HN 0.383 nan 8.360 nan 0.000 0.458 241 N N -0.933 117.459 118.700 -0.513 0.000 2.392 241 N HA -0.016 4.724 4.740 0.000 0.000 0.177 241 N C 1.148 176.228 175.510 -0.717 0.000 1.066 241 N CA 1.423 54.102 53.050 -0.617 0.000 0.895 241 N CB 0.585 38.513 38.487 -0.932 0.000 0.988 241 N HN 0.304 nan 8.380 nan 0.000 0.457 242 T N -4.806 109.279 114.554 -0.781 0.000 2.969 242 T HA 0.310 4.660 4.350 0.000 0.000 0.258 242 T C 1.339 175.768 174.700 -0.453 0.000 0.962 242 T CA 0.771 62.257 62.100 -1.022 0.000 0.903 242 T CB 0.957 68.811 68.868 -1.690 0.000 1.177 242 T HN 0.137 nan 8.240 nan 0.000 0.511 243 G N 1.177 109.794 108.800 -0.304 0.000 2.199 243 G HA2 -0.255 3.706 3.960 0.000 0.000 0.254 243 G HA3 -0.255 3.706 3.960 0.000 0.000 0.254 243 G C 0.184 175.014 174.900 -0.117 0.000 0.982 243 G CA 0.112 45.124 45.100 -0.146 0.000 0.632 243 G HN 0.745 nan 8.290 nan 0.000 0.529 244 V N 0.000 119.809 119.914 -0.176 0.000 2.409 244 V HA 0.000 4.120 4.120 0.000 0.000 0.244 244 V CA 0.000 62.242 62.300 -0.097 0.000 1.235 244 V CB 0.000 31.760 31.823 -0.105 0.000 1.184 244 V HN 0.000 nan 8.190 nan 0.000 0.556