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 2gv6_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 0.000 176.130 176.094 0.061 0.000 1.182 16 V CA 0.000 62.327 62.300 0.044 0.000 1.235 16 V CB 0.000 31.821 31.823 -0.004 0.000 1.184 17 V N 3.028 122.985 119.914 0.072 0.000 2.481 17 V HA 0.765 4.886 4.120 0.000 0.000 0.286 17 V C 1.260 177.391 176.094 0.061 0.000 1.042 17 V CA 0.785 63.129 62.300 0.074 0.000 0.928 17 V CB 1.269 33.146 31.823 0.090 0.000 0.986 17 V HN 1.651 nan 8.190 nan 0.000 0.462 18 G N 3.309 112.139 108.800 0.051 0.000 2.160 18 G HA2 -0.139 3.822 3.960 0.000 0.000 0.251 18 G HA3 -0.139 3.822 3.960 0.000 0.000 0.251 18 G C 0.434 175.362 174.900 0.046 0.000 1.008 18 G CA 0.199 45.323 45.100 0.041 0.000 0.724 18 G HN 1.325 nan 8.290 nan 0.000 0.514 19 G N -1.314 107.517 108.800 0.051 0.000 2.642 19 G HA2 0.944 4.905 3.960 0.000 0.000 0.291 19 G HA3 0.944 4.905 3.960 0.000 0.000 0.291 19 G C 0.115 175.059 174.900 0.072 0.000 1.345 19 G CA 0.593 45.734 45.100 0.068 0.000 1.043 19 G HN 1.378 nan 8.290 nan 0.000 0.528 20 T N -2.174 112.437 114.554 0.096 0.000 2.901 20 T HA 0.496 4.847 4.350 0.000 0.000 0.293 20 T C -1.250 173.495 174.700 0.076 0.000 1.084 20 T CA -0.814 61.339 62.100 0.088 0.000 1.008 20 T CB 2.006 70.944 68.868 0.117 0.000 1.170 20 T HN 0.262 nan 8.240 nan 0.000 0.509 21 D N 1.290 121.730 120.400 0.066 0.000 2.455 21 D HA 0.474 5.114 4.640 0.000 0.000 0.241 21 D C 0.485 176.851 176.300 0.110 0.000 1.138 21 D CA 0.188 54.226 54.000 0.062 0.000 0.877 21 D CB 0.842 41.688 40.800 0.076 0.000 1.187 21 D HN 0.892 nan 8.370 nan 0.000 0.451 22 A N 2.765 125.665 122.820 0.132 0.000 2.287 22 A HA 0.262 4.583 4.320 0.000 0.000 0.273 22 A C 0.093 177.813 177.584 0.226 0.000 1.091 22 A CA -0.639 51.540 52.037 0.237 0.000 0.817 22 A CB 0.456 19.668 19.000 0.352 0.000 1.069 22 A HN 0.419 nan 8.150 nan 0.000 0.492 23 D N 0.724 121.181 120.400 0.095 0.000 2.313 23 D HA 0.182 4.822 4.640 0.000 0.000 0.247 23 D C 0.154 176.405 176.300 -0.082 0.000 1.094 23 D CA -0.019 53.972 54.000 -0.015 0.000 0.925 23 D CB 0.717 41.447 40.800 -0.116 0.000 1.188 23 D HN 0.643 nan 8.370 nan 0.000 0.430 24 E N -0.078 119.924 120.200 -0.330 0.000 2.465 24 E HA 0.181 4.531 4.350 0.000 0.000 0.260 24 E C 0.847 177.293 176.600 -0.256 0.000 0.980 24 E CA 0.318 56.384 56.400 -0.556 0.000 0.927 24 E CB 0.163 29.470 29.700 -0.655 0.000 0.934 24 E HN 0.663 nan 8.360 nan 0.000 0.459 25 G N 3.987 112.691 108.800 -0.159 0.000 2.155 25 G HA2 -0.370 3.590 3.960 0.000 0.000 0.257 25 G HA3 -0.370 3.590 3.960 0.000 0.000 0.257 25 G C 0.689 175.388 174.900 -0.336 0.000 0.983 25 G CA 0.638 45.625 45.100 -0.188 0.000 0.676 25 G HN 0.735 nan 8.290 nan 0.000 0.528 26 E N -1.135 118.819 120.200 -0.410 0.000 2.208 26 E HA 0.010 4.361 4.350 0.000 0.000 0.193 26 E C 0.495 176.298 176.600 -1.328 0.000 0.988 26 E CA 0.589 56.492 56.400 -0.830 0.000 0.828 26 E CB 0.017 29.198 29.700 -0.865 0.000 0.763 26 E HN 0.695 nan 8.360 nan 0.000 0.478 27 W N 0.888 121.858 121.300 -0.551 0.000 2.148 27 W HA 0.319 4.979 4.660 0.000 0.000 0.288 27 W C -1.975 173.964 176.519 -0.968 0.000 0.920 27 W CA -1.728 55.029 57.345 -0.980 0.000 1.904 27 W CB 1.131 30.247 29.460 -0.573 0.000 2.083 27 W HN 0.005 nan 8.180 nan 0.000 0.398 28 P HA -0.187 nan 4.420 nan 0.000 0.226 28 P C 0.717 177.926 177.300 -0.151 0.000 1.146 28 P CA 1.541 64.408 63.100 -0.389 0.000 0.773 28 P CB 0.038 31.559 31.700 -0.298 0.000 0.772 29 W N -0.590 120.776 121.300 0.111 0.000 3.077 29 W HA 0.354 5.014 4.660 0.001 0.000 0.266 29 W C 0.741 177.358 176.519 0.163 0.000 1.300 29 W CA -0.488 56.921 57.345 0.107 0.000 1.586 29 W CB -1.375 28.133 29.460 0.081 0.000 1.103 29 W HN -0.145 nan 8.180 nan 0.000 0.652 30 Q N 2.356 122.250 119.800 0.157 0.000 2.297 30 Q HA 0.345 4.685 4.340 0.000 0.000 0.267 30 Q C -0.766 175.441 176.000 0.344 0.000 1.006 30 Q CA 0.048 55.998 55.803 0.246 0.000 0.896 30 Q CB 0.989 29.779 28.738 0.087 0.000 1.186 30 Q HN 0.099 nan 8.270 nan 0.000 0.392 31 V N 3.142 123.293 119.914 0.395 0.000 2.715 31 V HA 0.606 4.726 4.120 0.000 0.000 0.310 31 V C -0.530 175.877 176.094 0.521 0.000 1.054 31 V CA -0.890 61.652 62.300 0.403 0.000 0.928 31 V CB 2.055 34.042 31.823 0.273 0.000 1.007 31 V HN 0.793 nan 8.190 nan 0.000 0.437 32 S N 3.635 119.595 115.700 0.435 0.000 2.449 32 S HA 0.721 5.192 4.470 0.000 0.000 0.310 32 S C -1.015 173.865 174.600 0.467 0.000 1.096 32 S CA -0.533 57.931 58.200 0.440 0.000 1.095 32 S CB 0.580 63.771 63.200 -0.016 0.000 1.007 32 S HN 0.578 nan 8.310 nan 0.000 0.474 33 L N 5.966 127.454 121.223 0.443 0.000 2.298 33 L HA 0.497 4.837 4.340 0.000 0.000 0.284 33 L C -0.026 177.214 176.870 0.616 0.000 1.013 33 L CA -0.544 54.573 54.840 0.463 0.000 0.824 33 L CB 1.113 43.337 42.059 0.274 0.000 1.221 33 L HN 0.709 nan 8.230 nan 0.000 0.418 34 H N 2.245 121.569 119.070 0.425 0.000 2.463 34 H HA 0.561 5.117 4.556 0.000 0.000 0.332 34 H C -0.328 175.024 175.328 0.041 0.000 1.127 34 H CA -0.892 55.308 56.048 0.254 0.000 1.238 34 H CB 2.210 32.171 29.762 0.332 0.000 1.478 34 H HN 0.672 nan 8.280 nan 0.000 0.499 35 A N 3.049 125.725 122.820 -0.239 0.000 2.301 35 A HA 0.210 4.530 4.320 0.000 0.000 0.312 35 A C -0.188 177.207 177.584 -0.316 0.000 1.182 35 A CA -0.742 50.866 52.037 -0.716 0.000 0.826 35 A CB 0.596 19.052 19.000 -0.907 0.000 1.134 35 A HN 0.617 nan 8.150 nan 0.000 0.501 36 L N 2.768 123.812 121.223 -0.298 0.000 2.841 36 L HA 0.190 4.530 4.340 0.000 0.000 0.282 36 L C 1.407 178.214 176.870 -0.106 0.000 1.130 36 L CA 2.214 56.967 54.840 -0.144 0.000 0.996 36 L CB -0.814 41.160 42.059 -0.141 0.000 1.364 36 L HN 1.626 nan 8.230 nan 0.000 0.466 37 G N 3.153 111.927 108.800 -0.044 0.000 2.153 37 G HA2 -0.335 3.625 3.960 0.000 0.000 0.252 37 G HA3 -0.335 3.625 3.960 0.000 0.000 0.252 37 G C 0.695 175.566 174.900 -0.049 0.000 0.994 37 G CA 0.703 45.784 45.100 -0.033 0.000 0.698 37 G HN 0.680 nan 8.290 nan 0.000 0.521 38 Q N -1.006 118.750 119.800 -0.074 0.000 2.164 38 Q HA 0.453 4.793 4.340 0.000 0.000 0.226 38 Q C 1.436 177.368 176.000 -0.114 0.000 0.813 38 Q CA 0.333 56.081 55.803 -0.093 0.000 0.978 38 Q CB 1.430 30.088 28.738 -0.134 0.000 1.149 38 Q HN 1.635 nan 8.270 nan 0.000 0.489 39 G N 1.625 110.359 108.800 -0.111 0.000 2.698 39 G HA2 -0.354 3.607 3.960 0.000 0.000 0.233 39 G HA3 -0.354 3.607 3.960 0.000 0.000 0.233 39 G C -0.570 173.914 174.900 -0.693 0.000 1.352 39 G CA -0.127 44.776 45.100 -0.327 0.000 0.879 39 G HN 0.531 nan 8.290 nan 0.000 0.567 40 H N 0.440 118.824 119.070 -1.144 0.000 3.070 40 H HA 0.313 4.869 4.556 0.000 0.000 0.313 40 H C 1.414 176.646 175.328 -0.161 0.000 0.997 40 H CA 0.765 56.430 56.048 -0.639 0.000 1.438 40 H CB 0.182 29.725 29.762 -0.365 0.000 1.455 40 H HN 0.435 nan 8.280 nan 0.000 0.575 41 I N 3.517 123.775 120.570 -0.521 0.000 3.673 41 I HA 0.085 4.256 4.170 0.000 0.000 0.281 41 I C 0.501 176.416 176.117 -0.336 0.000 1.182 41 I CA 0.427 61.580 61.300 -0.245 0.000 1.391 41 I CB -0.376 37.663 38.000 0.065 0.000 1.383 41 I HN 0.508 nan 8.210 nan 0.000 0.456 42 c N -0.243 118.117 118.600 -0.400 0.000 3.236 42 c HA 0.764 5.334 4.570 0.000 0.000 0.312 42 c C 0.584 174.703 174.090 0.049 0.000 1.374 42 c CA -0.731 55.500 56.329 -0.163 0.000 1.455 42 c CB 1.301 43.714 42.510 -0.162 0.000 1.834 42 c HN 0.493 nan 8.230 nan 0.000 0.460 43 G N -0.041 108.899 108.800 0.234 0.000 2.521 43 G HA2 0.862 4.823 3.960 0.000 0.000 0.323 43 G HA3 0.862 4.823 3.960 0.000 0.000 0.323 43 G C -0.900 174.140 174.900 0.234 0.000 1.211 43 G CA 0.273 45.594 45.100 0.368 0.000 0.979 43 G HN 1.425 nan 8.290 nan 0.000 0.490 44 A N -0.747 122.229 122.820 0.259 0.000 2.581 44 A HA 0.857 5.178 4.320 0.000 0.000 0.290 44 A C -0.395 177.328 177.584 0.231 0.000 1.119 44 A CA 0.024 52.179 52.037 0.196 0.000 0.670 44 A CB 1.213 20.302 19.000 0.148 0.000 1.280 44 A HN 1.945 nan 8.150 nan 0.000 0.425 45 S N -0.363 115.459 115.700 0.205 0.000 2.526 45 S HA 0.678 5.148 4.470 0.000 0.000 0.293 45 S C -1.001 173.728 174.600 0.214 0.000 1.092 45 S CA -0.586 57.762 58.200 0.246 0.000 0.980 45 S CB 1.406 64.740 63.200 0.223 0.000 1.048 45 S HN 1.664 nan 8.310 nan 0.000 0.483 46 L N 3.419 124.792 121.223 0.250 0.000 2.290 46 L HA 0.551 4.892 4.340 0.000 0.000 0.284 46 L C 0.455 177.431 176.870 0.178 0.000 1.078 46 L CA -0.200 54.768 54.840 0.214 0.000 0.815 46 L CB 0.472 42.667 42.059 0.227 0.000 1.162 46 L HN 0.890 nan 8.230 nan 0.000 0.435 47 I N 1.016 121.687 120.570 0.168 0.000 4.403 47 I HA 0.433 4.604 4.170 0.000 0.000 0.331 47 I C 0.210 176.418 176.117 0.152 0.000 1.327 47 I CA 0.280 61.651 61.300 0.118 0.000 1.175 47 I CB 0.231 38.289 38.000 0.096 0.000 1.165 47 I HN 0.611 nan 8.210 nan 0.000 0.413 48 S N -0.331 115.509 115.700 0.235 0.000 2.655 48 S HA 0.509 4.979 4.470 0.000 0.000 0.266 48 S C -2.609 172.172 174.600 0.302 0.000 1.149 48 S CA -0.664 57.707 58.200 0.284 0.000 0.818 48 S CB 1.109 64.459 63.200 0.250 0.000 1.130 48 S HN -0.205 nan 8.310 nan 0.000 0.476 49 P HA 0.113 nan 4.420 nan 0.000 0.218 49 P C 0.343 177.641 177.300 -0.003 0.000 1.149 49 P CA 1.347 64.452 63.100 0.008 0.000 0.817 49 P CB -0.229 31.365 31.700 -0.177 0.000 0.785 50 N N -3.688 115.015 118.700 0.005 0.000 2.197 50 N HA 0.106 4.846 4.740 0.000 0.000 0.201 50 N C -0.438 174.809 175.510 -0.439 0.000 1.148 50 N CA -0.064 52.851 53.050 -0.224 0.000 0.883 50 N CB 0.159 38.466 38.487 -0.301 0.000 1.012 50 N HN 0.143 nan 8.380 nan 0.000 0.507 51 W N 0.751 122.046 121.300 -0.009 0.000 2.844 51 W HA 0.658 5.319 4.660 0.001 0.000 0.340 51 W C -0.810 175.708 176.519 -0.001 0.000 1.093 51 W CA -0.672 56.656 57.345 -0.029 0.000 1.212 51 W CB 1.194 30.623 29.460 -0.052 0.000 1.422 51 W HN -0.315 nan 8.180 nan 0.000 0.515 52 L N 2.065 123.441 121.223 0.254 0.000 2.371 52 L HA 0.780 5.120 4.340 0.000 0.000 0.262 52 L C -0.689 176.272 176.870 0.151 0.000 1.006 52 L CA -1.464 53.474 54.840 0.163 0.000 0.818 52 L CB 1.646 43.755 42.059 0.084 0.000 1.354 52 L HN 0.016 nan 8.230 nan 0.000 0.415 53 V N 0.664 120.656 119.914 0.130 0.000 2.513 53 V HA 0.717 4.837 4.120 0.000 0.000 0.299 53 V C -0.128 176.027 176.094 0.102 0.000 1.035 53 V CA -0.068 62.300 62.300 0.113 0.000 0.889 53 V CB 1.802 33.699 31.823 0.123 0.000 0.988 53 V HN 0.873 nan 8.190 nan 0.000 0.440 54 S N 2.248 117.997 115.700 0.083 0.000 2.843 54 S HA 0.864 5.334 4.470 0.000 0.000 0.301 54 S C -0.958 173.671 174.600 0.049 0.000 1.206 54 S CA 0.110 58.361 58.200 0.086 0.000 0.875 54 S CB 1.691 64.963 63.200 0.119 0.000 1.248 54 S HN 1.132 nan 8.310 nan 0.000 0.555 55 A N 0.643 123.453 122.820 -0.017 0.000 2.305 55 A HA 0.759 5.079 4.320 0.000 0.000 0.322 55 A C 1.034 178.450 177.584 -0.280 0.000 1.187 55 A CA 0.133 52.080 52.037 -0.150 0.000 0.825 55 A CB 0.646 19.511 19.000 -0.226 0.000 1.164 55 A HN 1.284 nan 8.150 nan 0.000 0.498 56 A N 1.488 124.072 122.820 -0.393 0.000 1.972 56 A HA -0.163 4.157 4.320 0.000 0.000 0.219 56 A C 1.784 178.888 177.584 -0.799 0.000 1.169 56 A CA 1.790 53.467 52.037 -0.599 0.000 0.635 56 A CB -1.021 17.352 19.000 -1.045 0.000 0.810 56 A HN 1.105 nan 8.150 nan 0.000 0.446 57 H N -1.621 116.933 119.070 -0.859 0.000 2.543 57 H HA -0.089 4.467 4.556 0.000 0.000 0.286 57 H C 1.641 176.761 175.328 -0.346 0.000 1.037 57 H CA 1.389 57.115 56.048 -0.535 0.000 1.250 57 H CB -0.747 28.699 29.762 -0.526 0.000 1.373 57 H HN 0.433 nan 8.280 nan 0.000 0.580 58 c N 0.684 118.737 118.600 -0.912 0.000 2.481 58 c HA 0.098 4.668 4.570 0.000 0.000 0.275 58 c C 0.501 173.992 174.090 -0.998 0.000 1.419 58 c CA -0.149 55.595 56.329 -0.975 0.000 1.773 58 c CB -1.221 40.458 42.510 -1.385 0.000 1.862 58 c HN 0.418 nan 8.230 nan 0.000 0.530 59 Y N -0.297 119.924 120.300 -0.133 0.000 2.631 59 Y HA 0.378 4.928 4.550 0.000 0.000 0.328 59 Y C 0.335 176.273 175.900 0.063 0.000 1.118 59 Y CA -1.652 56.444 58.100 -0.007 0.000 1.206 59 Y CB -0.152 38.220 38.460 -0.146 0.000 1.337 59 Y HN -0.179 nan 8.280 nan 0.000 0.515 60 D N 3.717 124.270 120.400 0.256 0.000 2.819 60 D HA -0.080 4.561 4.640 0.000 0.000 0.236 60 D C -1.424 175.036 176.300 0.267 0.000 1.181 60 D CA -0.599 53.511 54.000 0.185 0.000 0.855 60 D CB 0.743 41.616 40.800 0.121 0.000 1.146 60 D HN 0.291 nan 8.370 nan 0.000 0.540 61 P HA -0.202 nan 4.420 nan 0.000 0.217 61 P C 1.146 178.559 177.300 0.188 0.000 1.148 61 P CA 1.519 64.710 63.100 0.152 0.000 0.828 61 P CB -0.233 31.469 31.700 0.003 0.000 0.783 62 T N -3.462 111.159 114.554 0.112 0.000 3.051 62 T HA -0.073 4.277 4.350 0.000 0.000 0.269 62 T C 1.594 176.326 174.700 0.053 0.000 1.127 62 T CA 0.705 62.843 62.100 0.063 0.000 1.107 62 T CB -0.649 68.234 68.868 0.026 0.000 0.898 62 T HN 0.088 nan 8.240 nan 0.000 0.517 63 Q N -0.329 119.514 119.800 0.071 0.000 2.403 63 Q HA 0.189 4.529 4.340 0.000 0.000 0.203 63 Q C -0.651 175.170 176.000 -0.298 0.000 0.932 63 Q CA 0.157 55.885 55.803 -0.125 0.000 0.945 63 Q CB 0.054 28.667 28.738 -0.207 0.000 1.045 63 Q HN 0.709 nan 8.270 nan 0.000 0.511 64 W N 0.041 121.345 121.300 0.007 0.000 2.799 64 W HA 0.454 5.114 4.660 0.001 0.000 0.349 64 W C -0.241 176.249 176.519 -0.049 0.000 1.100 64 W CA -0.528 56.824 57.345 0.011 0.000 1.174 64 W CB 1.438 30.916 29.460 0.030 0.000 1.427 64 W HN -0.405 nan 8.180 nan 0.000 0.547 65 T N 1.682 116.369 114.554 0.222 0.000 2.921 65 T HA 0.670 5.021 4.350 0.000 0.000 0.297 65 T C -0.922 173.689 174.700 -0.149 0.000 1.013 65 T CA -0.585 61.463 62.100 -0.087 0.000 0.990 65 T CB 1.306 70.022 68.868 -0.254 0.000 1.023 65 T HN 0.496 nan 8.240 nan 0.000 0.447 66 A N 2.904 125.560 122.820 -0.274 0.000 2.304 66 A HA 0.841 5.161 4.320 0.000 0.000 0.323 66 A C -1.037 176.314 177.584 -0.388 0.000 1.195 66 A CA -0.589 51.344 52.037 -0.172 0.000 0.826 66 A CB 0.293 19.258 19.000 -0.058 0.000 1.184 66 A HN 0.751 nan 8.150 nan 0.000 0.496 67 F N 2.380 122.327 119.950 -0.005 0.000 2.402 67 F HA 0.525 5.053 4.527 0.000 0.000 0.355 67 F C -0.259 175.570 175.800 0.048 0.000 1.123 67 F CA -0.389 57.588 58.000 -0.039 0.000 1.021 67 F CB 1.538 40.440 39.000 -0.165 0.000 1.160 67 F HN 0.309 nan 8.300 nan 0.000 0.451 68 L N 2.001 123.342 121.223 0.196 0.000 2.331 68 L HA 0.720 5.060 4.340 0.000 0.000 0.275 68 L C 0.928 177.910 176.870 0.186 0.000 1.022 68 L CA -0.405 54.550 54.840 0.190 0.000 0.812 68 L CB 1.582 43.725 42.059 0.140 0.000 1.257 68 L HN 0.811 nan 8.230 nan 0.000 0.435 69 G N 1.438 110.348 108.800 0.183 0.000 2.155 69 G HA2 -0.272 3.688 3.960 0.000 0.000 0.257 69 G HA3 -0.272 3.688 3.960 0.000 0.000 0.257 69 G C -0.235 174.779 174.900 0.191 0.000 0.983 69 G CA 0.209 45.398 45.100 0.148 0.000 0.676 69 G HN 0.484 nan 8.290 nan 0.000 0.528 70 L N -0.446 120.936 121.223 0.266 0.000 2.371 70 L HA 0.777 5.117 4.340 0.000 0.000 0.272 70 L C 1.158 178.317 176.870 0.483 0.000 1.124 70 L CA 0.326 55.327 54.840 0.268 0.000 0.816 70 L CB 1.267 43.392 42.059 0.111 0.000 1.129 70 L HN 0.282 nan 8.230 nan 0.000 0.448 71 H N 0.892 120.137 119.070 0.291 0.000 2.258 71 H HA 0.322 4.878 4.556 0.000 0.000 0.250 71 H C -0.632 174.947 175.328 0.418 0.000 0.908 71 H CA 0.350 56.597 56.048 0.333 0.000 1.096 71 H CB 0.528 30.384 29.762 0.156 0.000 1.422 71 H HN 0.655 nan 8.280 nan 0.000 0.469 72 D N 0.331 120.834 120.400 0.173 0.000 2.408 72 D HA 0.103 4.743 4.640 0.000 0.000 0.243 72 D C 0.430 176.699 176.300 -0.053 0.000 1.075 72 D CA -0.317 53.721 54.000 0.063 0.000 0.832 72 D CB 1.727 42.572 40.800 0.077 0.000 1.162 72 D HN 0.197 nan 8.370 nan 0.000 0.515 73 Q N 1.483 121.195 119.800 -0.146 0.000 2.234 73 Q HA -0.113 4.227 4.340 0.000 0.000 0.206 73 Q C 1.468 177.363 176.000 -0.174 0.000 0.980 73 Q CA 1.071 56.708 55.803 -0.277 0.000 0.869 73 Q CB -0.137 28.436 28.738 -0.275 0.000 0.912 73 Q HN 0.579 nan 8.270 nan 0.000 0.436 74 S N -0.671 114.973 115.700 -0.093 0.000 2.631 74 S HA 0.072 4.542 4.470 0.000 0.000 0.217 74 S C 0.647 175.211 174.600 -0.059 0.000 0.958 74 S CA -0.105 58.056 58.200 -0.065 0.000 0.920 74 S CB 0.371 63.553 63.200 -0.029 0.000 0.776 74 S HN 0.056 nan 8.310 nan 0.000 0.517 75 Q N 1.243 120.999 119.800 -0.073 0.000 3.048 75 Q HA 0.298 4.638 4.340 0.000 0.000 0.337 75 Q C -0.663 175.285 176.000 -0.087 0.000 0.845 75 Q CA 0.047 55.821 55.803 -0.047 0.000 0.942 75 Q CB 0.756 29.500 28.738 0.010 0.000 1.454 75 Q HN 0.504 nan 8.270 nan 0.000 0.392 76 R N 0.756 121.153 120.500 -0.171 0.000 3.907 76 R HA 0.423 4.763 4.340 0.000 0.000 0.241 76 R C 0.142 176.395 176.300 -0.077 0.000 1.784 76 R CA 0.395 56.338 56.100 -0.263 0.000 1.509 76 R CB -0.207 29.728 30.300 -0.609 0.000 1.275 76 R HN 0.486 nan 8.270 nan 0.000 0.642 77 A N 0.756 123.587 122.820 0.017 0.000 2.437 77 A HA -0.109 4.211 4.320 0.000 0.000 0.686 77 A C -2.474 175.128 177.584 0.030 0.000 0.140 77 A CA -1.251 50.801 52.037 0.025 0.000 0.026 77 A CB -1.173 17.848 19.000 0.034 0.000 3.974 77 A HN 0.264 nan 8.150 nan 0.000 0.548 78 P HA 0.428 nan 4.420 nan 0.000 0.265 78 P C 1.265 178.581 177.300 0.027 0.000 1.193 78 P CA 1.869 64.982 63.100 0.021 0.000 0.765 78 P CB 0.591 32.297 31.700 0.011 0.000 0.823 79 G N 1.204 110.023 108.800 0.032 0.000 2.241 79 G HA2 -0.230 3.731 3.960 0.000 0.000 0.244 79 G HA3 -0.230 3.731 3.960 0.000 0.000 0.244 79 G C 0.154 175.090 174.900 0.060 0.000 0.998 79 G CA -0.114 45.009 45.100 0.038 0.000 0.621 79 G HN 0.552 nan 8.290 nan 0.000 0.519 80 V N 1.980 121.937 119.914 0.071 0.000 2.508 80 V HA 0.423 4.544 4.120 0.000 0.000 0.281 80 V C 0.565 176.723 176.094 0.107 0.000 1.041 80 V CA 0.373 62.736 62.300 0.104 0.000 1.016 80 V CB 1.407 33.293 31.823 0.106 0.000 0.984 80 V HN 0.471 nan 8.190 nan 0.000 0.478 81 Q N 3.422 123.291 119.800 0.115 0.000 2.312 81 Q HA 0.477 4.817 4.340 0.000 0.000 0.263 81 Q C -0.474 175.556 176.000 0.049 0.000 0.995 81 Q CA -0.453 55.395 55.803 0.074 0.000 0.853 81 Q CB 2.592 31.364 28.738 0.057 0.000 1.300 81 Q HN 0.773 nan 8.270 nan 0.000 0.448 82 E N 2.775 122.964 120.200 -0.019 0.000 2.166 82 E HA 0.378 4.729 4.350 0.000 0.000 0.275 82 E C -0.935 175.550 176.600 -0.191 0.000 0.941 82 E CA -0.625 55.656 56.400 -0.200 0.000 0.784 82 E CB 0.861 30.468 29.700 -0.155 0.000 1.115 82 E HN 0.350 nan 8.360 nan 0.000 0.399 83 R N 3.058 123.402 120.500 -0.260 0.000 2.698 83 R HA 0.451 4.791 4.340 0.000 0.000 0.275 83 R C -0.612 175.581 176.300 -0.178 0.000 1.001 83 R CA -0.791 55.204 56.100 -0.174 0.000 0.896 83 R CB 1.815 32.039 30.300 -0.126 0.000 1.218 83 R HN 0.617 nan 8.270 nan 0.000 0.462 84 R N 1.040 121.462 120.500 -0.129 0.000 2.674 84 R HA 0.567 4.907 4.340 0.000 0.000 0.266 84 R C -0.130 176.111 176.300 -0.097 0.000 1.016 84 R CA -0.864 55.180 56.100 -0.094 0.000 1.062 84 R CB 1.098 31.355 30.300 -0.072 0.000 1.142 84 R HN 0.318 nan 8.270 nan 0.000 0.517 85 L N 1.824 123.010 121.223 -0.063 0.000 2.307 85 L HA 0.289 4.630 4.340 0.000 0.000 0.282 85 L C 1.322 178.128 176.870 -0.108 0.000 1.051 85 L CA -0.173 54.601 54.840 -0.111 0.000 0.804 85 L CB 1.480 43.476 42.059 -0.105 0.000 1.197 85 L HN 0.672 nan 8.230 nan 0.000 0.431 86 K N 2.498 122.797 120.400 -0.168 0.000 2.308 86 K HA 0.165 4.485 4.320 0.000 0.000 0.197 86 K C 0.469 176.990 176.600 -0.132 0.000 1.049 86 K CA 0.272 56.471 56.287 -0.147 0.000 0.991 86 K CB 0.696 33.081 32.500 -0.193 0.000 0.836 86 K HN 0.640 nan 8.250 nan 0.000 0.500 87 R N 0.047 120.443 120.500 -0.173 0.000 2.664 87 R HA 0.326 4.666 4.340 0.000 0.000 0.266 87 R C -1.925 174.281 176.300 -0.156 0.000 1.046 87 R CA -0.575 55.450 56.100 -0.125 0.000 0.885 87 R CB 1.130 31.378 30.300 -0.086 0.000 1.254 87 R HN 0.010 nan 8.270 nan 0.000 0.465 88 I N 4.805 125.297 120.570 -0.130 0.000 2.439 88 I HA 0.373 4.543 4.170 0.000 0.000 0.285 88 I C -0.466 175.599 176.117 -0.087 0.000 1.021 88 I CA -0.668 60.508 61.300 -0.208 0.000 1.091 88 I CB 1.959 39.757 38.000 -0.336 0.000 1.242 88 I HN 0.446 nan 8.210 nan 0.000 0.439 89 I N 5.324 125.873 120.570 -0.036 0.000 2.337 89 I HA 0.247 4.417 4.170 0.000 0.000 0.285 89 I C 0.227 176.400 176.117 0.093 0.000 1.041 89 I CA -0.070 61.245 61.300 0.024 0.000 1.199 89 I CB 1.097 39.089 38.000 -0.014 0.000 1.370 89 I HN 0.484 nan 8.210 nan 0.000 0.470 90 S N 4.455 120.207 115.700 0.088 0.000 2.584 90 S HA 0.168 4.638 4.470 0.000 0.000 0.273 90 S C 0.067 174.772 174.600 0.174 0.000 1.311 90 S CA -0.394 57.866 58.200 0.100 0.000 1.034 90 S CB 0.473 63.703 63.200 0.050 0.000 0.939 90 S HN 0.449 nan 8.310 nan 0.000 0.513 91 H N 4.959 124.036 119.070 0.012 0.000 3.034 91 H HA 0.037 4.594 4.556 0.000 0.000 0.324 91 H C -1.482 173.774 175.328 -0.120 0.000 1.015 91 H CA -1.207 54.685 56.048 -0.260 0.000 1.429 91 H CB 0.965 30.351 29.762 -0.627 0.000 1.429 91 H HN 0.381 nan 8.280 nan 0.000 0.585 92 P HA -0.169 nan 4.420 nan 0.000 0.219 92 P C 0.965 178.341 177.300 0.126 0.000 1.146 92 P CA 1.372 64.382 63.100 -0.150 0.000 0.808 92 P CB -0.084 31.395 31.700 -0.369 0.000 0.779 93 F N -2.091 117.966 119.950 0.178 0.000 2.732 93 F HA 0.161 4.688 4.527 0.000 0.000 0.303 93 F C 1.202 177.000 175.800 -0.002 0.000 1.110 93 F CA -1.208 56.697 58.000 -0.158 0.000 1.355 93 F CB -0.309 38.135 39.000 -0.927 0.000 1.081 93 F HN -0.200 nan 8.300 nan 0.000 0.565 94 F N 2.979 123.044 119.950 0.192 0.000 2.629 94 F HA 0.006 4.533 4.527 0.000 0.000 0.377 94 F C 0.207 176.090 175.800 0.139 0.000 1.101 94 F CA -0.255 57.841 58.000 0.159 0.000 1.301 94 F CB 0.211 39.263 39.000 0.087 0.000 1.062 94 F HN -0.119 nan 8.300 nan 0.000 0.583 95 N N 5.107 123.367 118.700 -0.733 0.000 2.524 95 N HA 0.118 4.858 4.740 0.000 0.000 0.261 95 N C 0.271 175.180 175.510 -1.002 0.000 0.998 95 N CA -0.509 52.178 53.050 -0.606 0.000 0.915 95 N CB 0.763 39.163 38.487 -0.144 0.000 1.187 95 N HN 0.679 nan 8.380 nan 0.000 0.507 96 D N 2.555 122.423 120.400 -0.886 0.000 2.265 96 D HA -0.183 4.457 4.640 0.000 0.000 0.208 96 D C 1.223 177.561 176.300 0.064 0.000 0.977 96 D CA 0.896 54.640 54.000 -0.427 0.000 0.871 96 D CB -0.308 40.462 40.800 -0.051 0.000 0.925 96 D HN 0.523 nan 8.370 nan 0.000 0.485 97 F N 1.256 121.144 119.950 -0.105 0.000 2.220 97 F HA 0.004 4.531 4.527 0.000 0.000 0.290 97 F C 2.349 178.107 175.800 -0.069 0.000 1.080 97 F CA 1.719 59.688 58.000 -0.051 0.000 1.318 97 F CB 0.033 38.988 39.000 -0.076 0.000 1.063 97 F HN 0.051 nan 8.300 nan 0.000 0.498 98 T N -3.718 110.854 114.554 0.030 0.000 3.037 98 T HA 0.057 4.407 4.350 0.000 0.000 0.251 98 T C 0.693 175.399 174.700 0.009 0.000 1.079 98 T CA 0.293 62.341 62.100 -0.087 0.000 1.067 98 T CB -0.298 68.600 68.868 0.050 0.000 0.948 98 T HN 0.206 nan 8.240 nan 0.000 0.496 99 F N 0.945 120.751 119.950 -0.240 0.000 2.884 99 F HA -0.102 4.425 4.527 0.000 0.000 0.294 99 F C 0.288 176.179 175.800 0.152 0.000 0.723 99 F CA -0.020 57.952 58.000 -0.047 0.000 1.294 99 F CB -2.280 36.597 39.000 -0.204 0.000 1.551 99 F HN 0.308 nan 8.300 nan 0.000 0.363 100 D N -0.389 120.139 120.400 0.214 0.000 2.399 100 D HA 0.204 4.844 4.640 0.000 0.000 0.241 100 D C 0.507 177.031 176.300 0.373 0.000 1.133 100 D CA 0.603 54.747 54.000 0.240 0.000 0.890 100 D CB 0.158 41.112 40.800 0.257 0.000 1.201 100 D HN 0.196 nan 8.370 nan 0.000 0.432 101 Y N -0.005 120.405 120.300 0.183 0.000 3.168 101 Y HA -0.254 4.296 4.550 0.000 0.000 0.207 101 Y C 0.159 176.122 175.900 0.104 0.000 1.280 101 Y CA 0.566 58.690 58.100 0.040 0.000 1.235 101 Y CB -1.384 37.015 38.460 -0.103 0.000 1.370 101 Y HN 0.354 nan 8.280 nan 0.000 0.537 102 D N 1.850 122.388 120.400 0.230 0.000 2.517 102 D HA 0.483 5.123 4.640 0.000 0.000 0.220 102 D C -0.176 176.086 176.300 -0.064 0.000 1.158 102 D CA 0.223 54.303 54.000 0.134 0.000 0.992 102 D CB -0.154 40.807 40.800 0.269 0.000 1.058 102 D HN 0.458 nan 8.370 nan 0.000 0.516 103 I N 1.001 121.460 120.570 -0.184 0.000 2.841 103 I HA 0.662 4.833 4.170 0.000 0.000 0.298 103 I C -1.923 174.160 176.117 -0.057 0.000 1.304 103 I CA -0.592 60.606 61.300 -0.170 0.000 1.019 103 I CB 1.765 39.520 38.000 -0.409 0.000 1.282 103 I HN 0.274 nan 8.210 nan 0.000 0.432 104 A N 6.953 129.806 122.820 0.055 0.000 2.539 104 A HA 0.834 5.154 4.320 0.000 0.000 0.296 104 A C -2.054 175.587 177.584 0.094 0.000 1.073 104 A CA -0.572 51.528 52.037 0.106 0.000 0.700 104 A CB 1.809 20.805 19.000 -0.006 0.000 1.296 104 A HN 0.617 nan 8.150 nan 0.000 0.405 105 L N 1.469 122.727 121.223 0.058 0.000 2.313 105 L HA 0.571 4.911 4.340 0.000 0.000 0.283 105 L C -1.051 175.876 176.870 0.096 0.000 1.013 105 L CA -0.377 54.498 54.840 0.058 0.000 0.816 105 L CB 1.524 43.497 42.059 -0.144 0.000 1.236 105 L HN 0.578 nan 8.230 nan 0.000 0.419 106 L N 3.205 124.487 121.223 0.098 0.000 2.319 106 L HA 0.472 4.813 4.340 0.000 0.000 0.281 106 L C -0.149 176.604 176.870 -0.195 0.000 1.005 106 L CA -0.421 54.352 54.840 -0.113 0.000 0.828 106 L CB 1.851 43.753 42.059 -0.262 0.000 1.227 106 L HN 0.603 nan 8.230 nan 0.000 0.415 107 E N 3.931 123.826 120.200 -0.507 0.000 2.194 107 E HA 0.372 4.722 4.350 0.000 0.000 0.284 107 E C -0.780 175.475 176.600 -0.575 0.000 1.035 107 E CA -0.643 55.134 56.400 -1.039 0.000 0.836 107 E CB 1.027 29.949 29.700 -1.297 0.000 1.070 107 E HN 0.493 nan 8.360 nan 0.000 0.401 108 L N 4.041 124.962 121.223 -0.505 0.000 2.426 108 L HA 0.038 4.378 4.340 0.000 0.000 0.271 108 L C 1.741 178.443 176.870 -0.279 0.000 1.169 108 L CA -0.240 54.419 54.840 -0.302 0.000 0.836 108 L CB 0.604 42.530 42.059 -0.220 0.000 1.112 108 L HN 0.681 nan 8.230 nan 0.000 0.465 109 E N 2.216 122.298 120.200 -0.196 0.000 2.150 109 E HA -0.097 4.253 4.350 0.000 0.000 0.193 109 E C 0.266 176.781 176.600 -0.142 0.000 0.985 109 E CA 1.146 57.451 56.400 -0.158 0.000 0.814 109 E CB 0.362 29.992 29.700 -0.116 0.000 0.752 109 E HN 0.532 nan 8.360 nan 0.000 0.466 110 K N 0.105 120.424 120.400 -0.135 0.000 2.469 110 K HA 0.372 4.692 4.320 0.000 0.000 0.254 110 K C -2.845 173.685 176.600 -0.117 0.000 0.939 110 K CA -2.233 53.987 56.287 -0.113 0.000 0.812 110 K CB 2.139 34.587 32.500 -0.086 0.000 1.301 110 K HN -0.291 nan 8.250 nan 0.000 0.433 111 P HA 0.010 nan 4.420 nan 0.000 0.267 111 P C -1.160 176.094 177.300 -0.076 0.000 1.200 111 P CA -0.135 62.901 63.100 -0.107 0.000 0.772 111 P CB 0.810 32.439 31.700 -0.119 0.000 0.855 112 A N 2.032 124.826 122.820 -0.043 0.000 2.351 112 A HA 0.210 4.531 4.320 0.000 0.000 0.257 112 A C 0.180 177.761 177.584 -0.005 0.000 1.087 112 A CA -0.268 51.786 52.037 0.028 0.000 0.798 112 A CB -0.099 18.989 19.000 0.147 0.000 1.033 112 A HN 0.593 nan 8.150 nan 0.000 0.488 113 E N 1.405 121.638 120.200 0.054 0.000 2.113 113 E HA 0.320 4.670 4.350 0.000 0.000 0.273 113 E C -1.241 175.481 176.600 0.204 0.000 0.924 113 E CA -0.307 56.117 56.400 0.041 0.000 0.764 113 E CB 0.471 30.189 29.700 0.030 0.000 1.104 113 E HN 0.664 nan 8.360 nan 0.000 0.406 114 Y N 2.979 123.292 120.300 0.022 0.000 2.526 114 Y HA 0.048 4.598 4.550 0.000 0.000 0.330 114 Y C 1.054 176.966 175.900 0.020 0.000 1.156 114 Y CA -0.158 57.959 58.100 0.029 0.000 1.419 114 Y CB 0.869 39.347 38.460 0.030 0.000 1.250 114 Y HN 0.587 nan 8.280 nan 0.000 0.540 115 S N -0.658 115.136 115.700 0.158 0.000 2.752 115 S HA 0.179 4.649 4.470 0.000 0.000 0.284 115 S C 0.480 175.094 174.600 0.024 0.000 1.189 115 S CA -0.300 57.945 58.200 0.076 0.000 0.835 115 S CB 0.975 64.212 63.200 0.061 0.000 1.192 115 S HN 0.614 nan 8.310 nan 0.000 0.506 116 S N 0.024 115.724 115.700 -0.000 0.000 2.515 116 S HA 0.075 4.545 4.470 0.000 0.000 0.231 116 S C 1.321 175.884 174.600 -0.062 0.000 0.987 116 S CA 0.709 58.887 58.200 -0.036 0.000 0.936 116 S CB -0.737 62.438 63.200 -0.041 0.000 0.766 116 S HN 0.627 nan 8.310 nan 0.000 0.528 117 M N 0.763 120.342 119.600 -0.034 0.000 2.367 117 M HA 0.313 4.793 4.480 0.000 0.000 0.256 117 M C -0.748 175.543 176.300 -0.015 0.000 1.091 117 M CA 0.166 55.442 55.300 -0.040 0.000 1.049 117 M CB 1.308 33.903 32.600 -0.007 0.000 1.406 117 M HN 0.049 nan 8.290 nan 0.000 0.498 118 V N 1.428 121.349 119.914 0.012 0.000 2.409 118 V HA 0.520 4.641 4.120 0.000 0.000 0.290 118 V C -0.634 175.450 176.094 -0.016 0.000 1.017 118 V CA -0.612 61.717 62.300 0.049 0.000 0.841 118 V CB 1.787 33.682 31.823 0.120 0.000 1.003 118 V HN 0.281 nan 8.190 nan 0.000 0.426 119 R N 6.524 126.996 120.500 -0.046 0.000 2.561 119 R HA 0.488 4.829 4.340 0.000 0.000 0.266 119 R C -3.146 173.162 176.300 0.012 0.000 1.091 119 R CA -1.463 54.522 56.100 -0.191 0.000 0.927 119 R CB 3.456 33.711 30.300 -0.075 0.000 1.240 119 R HN 0.455 nan 8.270 nan 0.000 0.449 120 P HA 0.120 nan 4.420 nan 0.000 0.274 120 P C -0.381 176.908 177.300 -0.018 0.000 1.231 120 P CA -0.283 62.822 63.100 0.008 0.000 0.790 120 P CB 1.141 32.815 31.700 -0.044 0.000 0.951 121 I N 1.683 122.176 120.570 -0.129 0.000 2.612 121 I HA 0.176 4.346 4.170 0.000 0.000 0.295 121 I C -0.064 175.771 176.117 -0.470 0.000 1.011 121 I CA -0.581 60.350 61.300 -0.615 0.000 1.326 121 I CB 0.795 38.334 38.000 -0.769 0.000 1.427 121 I HN 0.340 nan 8.210 nan 0.000 0.537 122 C N 6.826 125.710 119.300 -0.693 0.000 2.605 122 C HA 0.369 4.830 4.460 0.000 0.000 0.404 122 C C 0.220 174.893 174.990 -0.528 0.000 1.284 122 C CA -0.640 57.910 59.018 -0.780 0.000 2.199 122 C CB -0.101 26.648 27.740 -1.651 0.000 2.647 122 C HN 0.519 nan 8.230 nan 0.000 0.604 123 L N 5.495 126.588 121.223 -0.217 0.000 2.307 123 L HA 0.434 4.774 4.340 0.000 0.000 0.282 123 L C -1.852 175.188 176.870 0.283 0.000 1.051 123 L CA -1.262 53.615 54.840 0.061 0.000 0.804 123 L CB 1.245 43.342 42.059 0.062 0.000 1.197 123 L HN 0.489 nan 8.230 nan 0.000 0.431 124 P HA 0.173 nan 4.420 nan 0.000 0.284 124 P C -1.145 176.259 177.300 0.173 0.000 1.253 124 P CA -0.619 62.660 63.100 0.297 0.000 0.800 124 P CB 1.190 33.061 31.700 0.284 0.000 0.961 125 D N 1.145 121.601 120.400 0.094 0.000 2.378 125 D HA 0.090 4.730 4.640 0.000 0.000 0.238 125 D C 1.610 177.958 176.300 0.081 0.000 1.180 125 D CA 0.011 54.057 54.000 0.078 0.000 0.895 125 D CB 0.577 41.402 40.800 0.041 0.000 1.192 125 D HN 0.352 nan 8.370 nan 0.000 0.438 126 A N 1.384 124.244 122.820 0.067 0.000 1.948 126 A HA -0.213 4.107 4.320 0.000 0.000 0.220 126 A C 1.929 179.526 177.584 0.023 0.000 1.177 126 A CA 2.282 54.350 52.037 0.050 0.000 0.636 126 A CB -0.553 18.471 19.000 0.041 0.000 0.815 126 A HN 0.538 nan 8.150 nan 0.000 0.449 127 S N -1.440 114.268 115.700 0.014 0.000 2.603 127 S HA 0.029 4.499 4.470 0.000 0.000 0.220 127 S C 0.635 175.204 174.600 -0.052 0.000 0.967 127 S CA 0.234 58.423 58.200 -0.019 0.000 0.920 127 S CB -0.559 62.630 63.200 -0.018 0.000 0.773 127 S HN 0.678 nan 8.310 nan 0.000 0.529 128 H N 1.001 119.989 119.070 -0.136 0.000 2.683 128 H HA 0.535 5.092 4.556 0.000 0.000 0.339 128 H C -0.883 174.272 175.328 -0.289 0.000 1.081 128 H CA -0.036 55.860 56.048 -0.252 0.000 1.432 128 H CB 0.901 30.439 29.762 -0.373 0.000 1.462 128 H HN 0.040 nan 8.280 nan 0.000 0.557 129 V N 6.558 125.852 119.914 -1.033 0.000 2.448 129 V HA 0.179 4.299 4.120 0.000 0.000 0.295 129 V C -0.671 174.976 176.094 -0.746 0.000 1.025 129 V CA -0.731 61.189 62.300 -0.632 0.000 0.859 129 V CB 0.969 32.584 31.823 -0.347 0.000 0.988 129 V HN 0.626 nan 8.190 nan 0.000 0.431 130 F N 6.873 126.716 119.950 -0.178 0.000 2.404 130 F HA 0.400 4.928 4.527 0.001 0.000 0.359 130 F C -1.362 174.385 175.800 -0.088 0.000 1.134 130 F CA -2.296 55.668 58.000 -0.059 0.000 1.160 130 F CB 0.744 39.752 39.000 0.013 0.000 1.186 130 F HN 0.333 nan 8.300 nan 0.000 0.526 131 P HA 0.136 nan 4.420 nan 0.000 0.269 131 P C -0.582 176.723 177.300 0.010 0.000 1.209 131 P CA -0.356 62.742 63.100 -0.004 0.000 0.776 131 P CB 0.927 32.611 31.700 -0.027 0.000 0.876 132 A N 1.980 124.793 122.820 -0.013 0.000 2.540 132 A HA 0.402 4.722 4.320 0.000 0.000 0.239 132 A C 1.520 179.089 177.584 -0.026 0.000 1.061 132 A CA 0.814 52.835 52.037 -0.026 0.000 0.758 132 A CB -1.301 17.682 19.000 -0.028 0.000 0.991 132 A HN 0.947 nan 8.150 nan 0.000 0.502 133 G N 1.101 109.874 108.800 -0.045 0.000 2.241 133 G HA2 -0.251 3.709 3.960 0.000 0.000 0.244 133 G HA3 -0.251 3.709 3.960 0.000 0.000 0.244 133 G C 0.478 175.359 174.900 -0.031 0.000 0.998 133 G CA 0.587 45.665 45.100 -0.037 0.000 0.621 133 G HN 1.012 nan 8.290 nan 0.000 0.519 134 K N 1.467 121.856 120.400 -0.018 0.000 2.401 134 K HA 0.582 4.902 4.320 0.000 0.000 0.278 134 K C 0.905 177.480 176.600 -0.041 0.000 1.018 134 K CA 0.200 56.491 56.287 0.007 0.000 0.981 134 K CB 0.427 32.966 32.500 0.067 0.000 0.933 134 K HN 0.642 nan 8.250 nan 0.000 0.477 135 A N 5.056 127.862 122.820 -0.023 0.000 2.440 135 A HA 0.363 4.684 4.320 0.000 0.000 0.251 135 A C -0.354 177.172 177.584 -0.097 0.000 1.089 135 A CA -0.269 51.713 52.037 -0.091 0.000 0.779 135 A CB 0.121 19.095 19.000 -0.043 0.000 1.022 135 A HN 0.587 nan 8.150 nan 0.000 0.492 136 I N 0.171 120.592 120.570 -0.249 0.000 2.969 136 I HA 0.414 4.585 4.170 0.000 0.000 0.307 136 I C -1.195 174.696 176.117 -0.376 0.000 1.149 136 I CA -0.842 60.340 61.300 -0.197 0.000 1.008 136 I CB 1.808 39.647 38.000 -0.269 0.000 1.232 136 I HN 0.847 nan 8.210 nan 0.000 0.435 137 W N 3.329 124.591 121.300 -0.063 0.000 2.529 137 W HA 0.663 5.323 4.660 0.000 0.000 0.321 137 W C -0.249 176.125 176.519 -0.241 0.000 1.047 137 W CA -0.801 56.474 57.345 -0.117 0.000 1.216 137 W CB 1.694 31.126 29.460 -0.048 0.000 1.357 137 W HN 0.148 nan 8.180 nan 0.000 0.489 138 V N 4.575 124.445 119.914 -0.073 0.000 2.513 138 V HA 0.819 4.940 4.120 0.000 0.000 0.299 138 V C -0.346 175.637 176.094 -0.186 0.000 1.035 138 V CA -0.322 61.914 62.300 -0.106 0.000 0.889 138 V CB 1.554 33.352 31.823 -0.042 0.000 0.988 138 V HN 0.591 nan 8.190 nan 0.000 0.440 139 T N 2.617 117.019 114.554 -0.254 0.000 2.906 139 T HA 0.985 5.335 4.350 0.000 0.000 0.295 139 T C -0.189 174.347 174.700 -0.273 0.000 1.075 139 T CA -0.274 61.583 62.100 -0.405 0.000 1.005 139 T CB 1.746 70.156 68.868 -0.762 0.000 1.136 139 T HN 1.727 nan 8.240 nan 0.000 0.498 140 G N -0.406 108.168 108.800 -0.375 0.000 2.325 140 G HA2 0.363 4.323 3.960 0.000 0.000 0.297 140 G HA3 0.363 4.323 3.960 0.000 0.000 0.297 140 G C -1.093 173.601 174.900 -0.343 0.000 1.448 140 G CA -0.858 44.075 45.100 -0.279 0.000 0.838 140 G HN 0.682 nan 8.290 nan 0.000 0.579 141 W N 1.086 122.309 121.300 -0.128 0.000 3.239 141 W HA 0.350 5.010 4.660 0.000 0.000 0.368 141 W C 1.219 177.671 176.519 -0.112 0.000 1.154 141 W CA -0.000 57.220 57.345 -0.208 0.000 1.860 141 W CB 0.766 29.941 29.460 -0.476 0.000 1.094 141 W HN 0.831 nan 8.180 nan 0.000 0.643 142 G N -0.053 108.844 108.800 0.161 0.000 2.631 142 G HA2 0.004 3.964 3.960 0.000 0.000 0.271 142 G HA3 0.004 3.964 3.960 0.000 0.000 0.271 142 G C -0.266 174.753 174.900 0.200 0.000 1.302 142 G CA -0.473 44.725 45.100 0.163 0.000 1.002 142 G HN 0.246 nan 8.290 nan 0.000 0.519 143 H N -1.218 117.902 119.070 0.084 0.000 3.038 143 H HA 0.037 4.594 4.556 0.000 0.000 0.338 143 H C 1.425 176.781 175.328 0.048 0.000 1.041 143 H CA 0.612 56.691 56.048 0.052 0.000 1.394 143 H CB 0.740 30.521 29.762 0.033 0.000 1.357 143 H HN 0.536 nan 8.280 nan 0.000 0.600 144 T N 0.054 114.698 114.554 0.149 0.000 3.086 144 T HA 0.082 4.432 4.350 0.000 0.000 0.250 144 T C 0.522 175.274 174.700 0.086 0.000 1.074 144 T CA -0.100 62.056 62.100 0.093 0.000 0.988 144 T CB 0.617 69.518 68.868 0.056 0.000 0.988 144 T HN 0.408 nan 8.240 nan 0.000 0.530 145 Q N 0.271 120.127 119.800 0.093 0.000 2.377 145 Q HA 0.305 4.646 4.340 0.000 0.000 0.279 145 Q C -1.849 174.221 176.000 0.117 0.000 1.049 145 Q CA -0.880 54.976 55.803 0.089 0.000 0.825 145 Q CB 2.262 31.021 28.738 0.034 0.000 1.401 145 Q HN 0.467 nan 8.270 nan 0.000 0.404 146 Y N 0.720 121.064 120.300 0.074 0.000 2.544 146 Y HA 0.302 4.853 4.550 0.000 0.000 0.330 146 Y C 1.293 177.230 175.900 0.063 0.000 1.136 146 Y CA 1.968 60.125 58.100 0.095 0.000 1.417 146 Y CB 0.401 38.899 38.460 0.063 0.000 1.229 146 Y HN 0.887 nan 8.280 nan 0.000 0.532 147 G N 3.389 111.750 108.800 -0.732 0.000 2.148 147 G HA2 -0.225 3.736 3.960 0.000 0.000 0.254 147 G HA3 -0.225 3.736 3.960 0.000 0.000 0.254 147 G C 0.366 175.077 174.900 -0.315 0.000 0.981 147 G CA 0.202 44.986 45.100 -0.528 0.000 0.670 147 G HN 1.259 nan 8.290 nan 0.000 0.528 151 G N -0.174 108.702 108.800 0.128 0.000 2.606 151 G HA2 0.586 4.546 3.960 0.000 0.000 0.252 151 G HA3 0.586 4.546 3.960 0.000 0.000 0.252 151 G C 0.199 175.169 174.900 0.117 0.000 1.206 151 G CA -0.300 44.928 45.100 0.214 0.000 0.861 151 G HN 1.255 nan 8.290 nan 0.000 0.561 152 A N 0.142 123.042 122.820 0.133 0.000 2.304 152 A HA 0.592 4.912 4.320 0.000 0.000 0.301 152 A C 1.159 178.843 177.584 0.165 0.000 1.132 152 A CA -0.668 51.435 52.037 0.110 0.000 0.819 152 A CB 0.973 20.016 19.000 0.071 0.000 1.094 152 A HN 0.623 nan 8.150 nan 0.000 0.492 153 L N 1.349 122.639 121.223 0.113 0.000 2.127 153 L HA 0.082 4.423 4.340 0.000 0.000 0.203 153 L C 0.157 177.136 176.870 0.181 0.000 1.080 153 L CA 0.649 55.550 54.840 0.101 0.000 0.768 153 L CB -0.099 41.984 42.059 0.040 0.000 0.924 153 L HN 0.522 nan 8.230 nan 0.000 0.444 154 I N 1.285 121.906 120.570 0.084 0.000 2.365 154 I HA 0.107 4.277 4.170 0.000 0.000 0.291 154 I C 0.155 176.175 176.117 -0.161 0.000 1.004 154 I CA -0.857 60.399 61.300 -0.072 0.000 1.311 154 I CB 1.226 39.155 38.000 -0.119 0.000 1.401 154 I HN -0.064 nan 8.210 nan 0.000 0.491 155 L N 7.444 128.424 121.223 -0.405 0.000 2.615 155 L HA -0.077 4.263 4.340 0.000 0.000 0.284 155 L C 0.256 176.877 176.870 -0.415 0.000 1.237 155 L CA 0.958 55.289 54.840 -0.848 0.000 0.905 155 L CB -0.008 41.538 42.059 -0.856 0.000 1.149 155 L HN 0.497 nan 8.230 nan 0.000 0.499 156 Q N 4.822 124.386 119.800 -0.393 0.000 2.248 156 Q HA 0.511 4.851 4.340 0.000 0.000 0.263 156 Q C -0.837 175.040 176.000 -0.205 0.000 1.007 156 Q CA -0.600 55.092 55.803 -0.186 0.000 0.877 156 Q CB 1.908 30.580 28.738 -0.109 0.000 1.315 156 Q HN 0.701 nan 8.270 nan 0.000 0.454 157 K N -1.343 119.023 120.400 -0.057 0.000 2.469 157 K HA 0.877 5.197 4.320 0.000 0.000 0.254 157 K C -0.716 175.991 176.600 0.178 0.000 0.939 157 K CA -1.057 55.222 56.287 -0.013 0.000 0.812 157 K CB 2.045 34.601 32.500 0.094 0.000 1.301 157 K HN 0.581 nan 8.250 nan 0.000 0.433 158 G N 0.997 109.910 108.800 0.188 0.000 2.719 158 G HA2 0.302 4.263 3.960 0.000 0.000 0.298 158 G HA3 0.302 4.263 3.960 0.000 0.000 0.298 158 G C -1.828 172.932 174.900 -0.233 0.000 1.411 158 G CA -0.641 44.499 45.100 0.067 0.000 0.991 158 G HN 0.683 nan 8.290 nan 0.000 0.509 159 E N 0.998 120.881 120.200 -0.528 0.000 2.174 159 E HA 0.615 4.965 4.350 0.000 0.000 0.282 159 E C 0.170 176.581 176.600 -0.316 0.000 0.992 159 E CA -0.668 55.183 56.400 -0.914 0.000 0.803 159 E CB 0.945 30.004 29.700 -1.070 0.000 1.090 159 E HN 0.557 nan 8.360 nan 0.000 0.396 160 I N 0.170 120.486 120.570 -0.425 0.000 3.264 160 I HA 0.649 4.819 4.170 0.000 0.000 0.315 160 I C -0.812 174.953 176.117 -0.586 0.000 1.154 160 I CA -1.432 59.544 61.300 -0.540 0.000 0.962 160 I CB 2.177 39.898 38.000 -0.465 0.000 1.265 160 I HN 0.350 nan 8.210 nan 0.000 0.463 161 R N 0.984 121.021 120.500 -0.773 0.000 2.744 161 R HA 0.631 4.971 4.340 0.000 0.000 0.279 161 R C -1.287 174.792 176.300 -0.367 0.000 0.977 161 R CA -1.018 54.802 56.100 -0.467 0.000 0.906 161 R CB 2.735 32.814 30.300 -0.368 0.000 1.197 161 R HN 0.446 nan 8.270 nan 0.000 0.463 162 V N 4.160 123.932 119.914 -0.236 0.000 2.585 162 V HA 0.088 4.208 4.120 0.000 0.000 0.296 162 V C 0.537 176.546 176.094 -0.141 0.000 1.035 162 V CA 0.542 62.738 62.300 -0.173 0.000 1.084 162 V CB 0.376 32.145 31.823 -0.089 0.000 0.953 162 V HN 0.524 nan 8.190 nan 0.000 0.483 163 I N 4.582 125.077 120.570 -0.125 0.000 2.460 163 I HA 0.298 4.468 4.170 0.000 0.000 0.298 163 I C 0.623 176.705 176.117 -0.059 0.000 0.989 163 I CA -0.536 60.708 61.300 -0.094 0.000 1.173 163 I CB 1.400 39.339 38.000 -0.100 0.000 1.338 163 I HN 0.666 nan 8.210 nan 0.000 0.456 164 N N 4.448 123.121 118.700 -0.044 0.000 2.357 164 N HA -0.130 4.610 4.740 0.000 0.000 0.257 164 N C 0.676 176.170 175.510 -0.028 0.000 1.250 164 N CA 0.357 53.389 53.050 -0.031 0.000 0.862 164 N CB 1.152 39.624 38.487 -0.025 0.000 1.066 164 N HN 0.615 nan 8.380 nan 0.000 0.468 165 Q N 2.906 122.693 119.800 -0.022 0.000 2.096 165 Q HA -0.122 4.218 4.340 0.000 0.000 0.204 165 Q C 1.386 177.378 176.000 -0.013 0.000 0.982 165 Q CA 2.274 58.068 55.803 -0.016 0.000 0.850 165 Q CB -0.377 28.354 28.738 -0.012 0.000 0.901 165 Q HN 0.798 nan 8.270 nan 0.000 0.422 166 T N -0.533 114.013 114.554 -0.013 0.000 2.708 166 T HA -0.136 4.214 4.350 0.000 0.000 0.266 166 T C 1.737 176.431 174.700 -0.010 0.000 1.037 166 T CA 1.750 63.845 62.100 -0.009 0.000 1.146 166 T CB -0.632 68.231 68.868 -0.009 0.000 0.865 166 T HN 0.386 nan 8.240 nan 0.000 0.435 167 T N 1.168 115.713 114.554 -0.015 0.000 2.746 167 T HA -0.157 4.193 4.350 0.000 0.000 0.267 167 T C 2.280 176.967 174.700 -0.021 0.000 1.039 167 T CA 1.197 63.287 62.100 -0.017 0.000 1.142 167 T CB -0.870 67.986 68.868 -0.021 0.000 0.866 167 T HN 0.505 nan 8.240 nan 0.000 0.444 168 c N 1.746 120.330 118.600 -0.027 0.000 2.388 168 c HA -0.151 4.420 4.570 0.000 0.000 0.277 168 c C 2.659 176.739 174.090 -0.017 0.000 1.210 168 c CA 1.369 57.677 56.329 -0.034 0.000 1.743 168 c CB -1.204 41.283 42.510 -0.038 0.000 2.047 168 c HN 0.636 nan 8.230 nan 0.000 0.458 169 E N 0.418 120.616 120.200 -0.003 0.000 2.097 169 E HA -0.222 4.128 4.350 0.000 0.000 0.196 169 E C 1.810 178.417 176.600 0.011 0.000 1.000 169 E CA 1.816 58.223 56.400 0.012 0.000 0.804 169 E CB -0.249 29.458 29.700 0.012 0.000 0.740 169 E HN 0.651 nan 8.360 nan 0.000 0.454 170 N N 0.356 119.057 118.700 0.002 0.000 2.244 170 N HA -0.093 4.647 4.740 0.000 0.000 0.183 170 N C 1.767 177.276 175.510 -0.000 0.000 1.016 170 N CA 0.772 53.823 53.050 0.001 0.000 0.866 170 N CB -0.074 38.412 38.487 -0.003 0.000 0.980 170 N HN 0.184 nan 8.380 nan 0.000 0.430 171 L N -0.293 120.926 121.223 -0.007 0.000 2.179 171 L HA 0.053 4.393 4.340 0.000 0.000 0.208 171 L C 0.398 177.267 176.870 -0.001 0.000 1.096 171 L CA 0.717 55.550 54.840 -0.012 0.000 0.779 171 L CB 0.006 42.048 42.059 -0.028 0.000 0.922 171 L HN 0.017 nan 8.230 nan 0.000 0.443 172 L N 1.379 122.611 121.223 0.014 0.000 2.556 172 L HA 0.312 4.653 4.340 0.000 0.000 0.243 172 L C -2.267 174.642 176.870 0.065 0.000 1.331 172 L CA -1.649 53.225 54.840 0.057 0.000 0.927 172 L CB 0.777 42.895 42.059 0.098 0.000 1.219 172 L HN -0.144 nan 8.230 nan 0.000 0.490 173 P HA -0.057 nan 4.420 nan 0.000 0.264 173 P C -0.208 177.114 177.300 0.036 0.000 1.183 173 P CA 0.448 63.567 63.100 0.032 0.000 0.763 173 P CB 1.006 32.717 31.700 0.018 0.000 0.807 174 Q N 0.640 120.462 119.800 0.036 0.000 2.460 174 Q HA -0.214 4.127 4.340 0.000 0.000 0.248 174 Q C 0.458 176.481 176.000 0.038 0.000 0.847 174 Q CA 1.464 57.288 55.803 0.034 0.000 1.214 174 Q CB -2.504 26.249 28.738 0.025 0.000 1.523 174 Q HN 0.720 nan 8.270 nan 0.000 0.602 175 Q N -0.875 118.967 119.800 0.071 0.000 2.179 175 Q HA 0.268 4.609 4.340 0.000 0.000 0.244 175 Q C 0.179 176.305 176.000 0.210 0.000 0.808 175 Q CA -0.224 55.639 55.803 0.101 0.000 0.955 175 Q CB 1.186 30.012 28.738 0.147 0.000 1.141 175 Q HN 0.179 nan 8.270 nan 0.000 0.485 176 I N 2.852 123.520 120.570 0.164 0.000 2.307 176 I HA 0.176 4.347 4.170 0.000 0.000 0.289 176 I C 0.684 176.860 176.117 0.099 0.000 1.021 176 I CA 0.048 61.439 61.300 0.152 0.000 1.224 176 I CB 0.727 38.780 38.000 0.089 0.000 1.376 176 I HN 0.043 nan 8.210 nan 0.000 0.470 177 T N 3.864 118.481 114.554 0.106 0.000 2.912 177 T HA 0.459 4.809 4.350 0.000 0.000 0.280 177 T C -2.031 172.684 174.700 0.025 0.000 0.989 177 T CA -1.872 60.263 62.100 0.058 0.000 0.995 177 T CB 1.848 70.748 68.868 0.054 0.000 1.077 177 T HN 0.242 nan 8.240 nan 0.000 0.531 178 P HA 0.111 nan 4.420 nan 0.000 0.231 178 P C 1.128 178.393 177.300 -0.058 0.000 1.158 178 P CA 0.351 63.435 63.100 -0.026 0.000 0.763 178 P CB 0.094 31.775 31.700 -0.031 0.000 0.805 179 R N -1.748 118.697 120.500 -0.091 0.000 2.275 179 R HA 0.222 4.563 4.340 0.000 0.000 0.199 179 R C 0.974 177.291 176.300 0.029 0.000 0.989 179 R CA 0.538 56.571 56.100 -0.112 0.000 1.016 179 R CB -0.520 29.601 30.300 -0.298 0.000 0.918 179 R HN 0.271 nan 8.270 nan 0.000 0.473 180 M N -0.417 119.213 119.600 0.050 0.000 2.528 180 M HA 0.432 4.912 4.480 0.000 0.000 0.318 180 M C -0.504 175.827 176.300 0.051 0.000 1.195 180 M CA -0.495 54.857 55.300 0.086 0.000 1.000 180 M CB 2.100 34.775 32.600 0.125 0.000 1.615 180 M HN -0.081 nan 8.290 nan 0.000 0.469 181 M N 1.069 120.700 119.600 0.051 0.000 2.322 181 M HA 0.422 4.902 4.480 0.000 0.000 0.286 181 M C -1.980 174.339 176.300 0.031 0.000 1.111 181 M CA -0.499 54.819 55.300 0.029 0.000 0.941 181 M CB 1.735 34.355 32.600 0.033 0.000 1.671 181 M HN 0.795 nan 8.290 nan 0.000 0.470 182 c N 3.698 122.284 118.600 -0.024 0.000 2.527 182 c HA 0.685 5.256 4.570 0.000 0.000 0.396 182 c C -0.195 173.860 174.090 -0.059 0.000 1.289 182 c CA -0.404 55.901 56.329 -0.041 0.000 2.047 182 c CB 0.367 42.825 42.510 -0.087 0.000 2.568 182 c HN 0.615 nan 8.230 nan 0.000 0.573 183 V N 4.693 124.586 119.914 -0.034 0.000 2.501 183 V HA 0.318 4.438 4.120 0.000 0.000 0.277 183 V C -0.760 175.205 176.094 -0.215 0.000 1.004 183 V CA -0.261 61.899 62.300 -0.233 0.000 0.862 183 V CB 0.154 31.657 31.823 -0.533 0.000 1.035 183 V HN 0.670 nan 8.190 nan 0.000 0.448 184 F N 3.033 122.950 119.950 -0.055 0.000 2.399 184 F HA 0.497 5.024 4.527 0.000 0.000 0.334 184 F C 1.089 176.863 175.800 -0.044 0.000 1.097 184 F CA -0.976 56.993 58.000 -0.052 0.000 1.076 184 F CB 1.526 40.495 39.000 -0.052 0.000 1.162 184 F HN 0.260 nan 8.300 nan 0.000 0.495 185 L N 3.050 124.354 121.223 0.135 0.000 3.062 185 L HA 0.133 4.473 4.340 0.000 0.000 0.264 185 L C 0.812 177.721 176.870 0.065 0.000 1.242 185 L CA 0.213 55.090 54.840 0.062 0.000 1.072 185 L CB -1.799 40.284 42.059 0.039 0.000 1.420 185 L HN 0.886 nan 8.230 nan 0.000 0.412 186 G N -2.227 106.634 108.800 0.102 0.000 2.827 186 G HA2 0.529 4.490 3.960 0.000 0.000 0.202 186 G HA3 0.529 4.490 3.960 0.000 0.000 0.202 186 G C 0.402 175.359 174.900 0.095 0.000 1.185 186 G CA 0.309 45.463 45.100 0.090 0.000 0.920 186 G HN 0.125 nan 8.290 nan 0.000 0.550 187 G N -1.641 107.190 108.800 0.052 0.000 3.909 187 G HA2 -0.129 3.831 3.960 0.000 0.000 0.218 187 G HA3 -0.129 3.831 3.960 0.000 0.000 0.218 187 G C 0.208 175.144 174.900 0.059 0.000 1.404 187 G CA 0.867 45.981 45.100 0.024 0.000 0.905 187 G HN 1.693 nan 8.290 nan 0.000 0.589 188 V N 1.715 121.709 119.914 0.134 0.000 2.495 188 V HA 0.765 4.886 4.120 0.000 0.000 0.298 188 V C -0.392 175.788 176.094 0.143 0.000 1.031 188 V CA 0.171 62.558 62.300 0.144 0.000 0.871 188 V CB 1.677 33.618 31.823 0.197 0.000 0.988 188 V HN 0.759 nan 8.190 nan 0.000 0.432 189 D N 1.720 122.175 120.400 0.092 0.000 2.728 189 D HA 0.379 5.020 4.640 0.000 0.000 0.249 189 D C -0.344 176.004 176.300 0.080 0.000 1.225 189 D CA -0.194 53.854 54.000 0.081 0.000 0.748 189 D CB 2.096 42.935 40.800 0.065 0.000 1.326 189 D HN 0.617 nan 8.370 nan 0.000 0.426 190 S N 0.000 115.757 115.700 0.094 0.000 2.655 190 S HA 0.751 5.222 4.470 0.000 0.000 0.265 190 S C 0.174 174.808 174.600 0.057 0.000 1.240 190 S CA -0.449 57.798 58.200 0.079 0.000 0.986 190 S CB 1.399 64.659 63.200 0.100 0.000 0.985 190 S HN 0.775 nan 8.310 nan 0.000 0.562 191 c N -0.702 117.934 118.600 0.060 0.000 3.266 191 c HA 0.495 5.066 4.570 0.000 0.000 0.369 191 c C -1.025 173.068 174.090 0.005 0.000 1.580 191 c CA -0.567 55.800 56.329 0.063 0.000 1.165 191 c CB 0.702 43.286 42.510 0.122 0.000 1.835 191 c HN 1.113 nan 8.230 nan 0.000 0.433 192 Q N 0.602 120.342 119.800 -0.099 0.000 2.308 192 Q HA 0.381 4.721 4.340 0.000 0.000 0.313 192 Q C 1.040 176.895 176.000 -0.241 0.000 1.075 192 Q CA 2.268 57.919 55.803 -0.254 0.000 0.995 192 Q CB 0.033 28.422 28.738 -0.581 0.000 1.107 192 Q HN 1.869 nan 8.270 nan 0.000 0.380 193 G N 3.694 112.483 108.800 -0.019 0.000 2.232 193 G HA2 -0.218 3.743 3.960 0.000 0.000 0.226 193 G HA3 -0.218 3.743 3.960 0.000 0.000 0.226 193 G C 0.419 175.497 174.900 0.297 0.000 0.996 193 G CA 0.199 45.394 45.100 0.158 0.000 0.626 193 G HN 0.716 nan 8.290 nan 0.000 0.509 194 D N 1.119 121.627 120.400 0.180 0.000 2.348 194 D HA 0.194 4.835 4.640 0.000 0.000 0.211 194 D C 1.355 177.760 176.300 0.174 0.000 0.998 194 D CA 0.733 54.845 54.000 0.186 0.000 0.873 194 D CB 0.100 40.968 40.800 0.115 0.000 0.925 194 D HN 0.378 nan 8.370 nan 0.000 0.524 195 S N -0.372 115.423 115.700 0.159 0.000 2.558 195 S HA 0.286 4.756 4.470 0.000 0.000 0.293 195 S C 1.587 176.234 174.600 0.078 0.000 1.292 195 S CA 0.791 59.084 58.200 0.156 0.000 1.063 195 S CB 0.946 64.298 63.200 0.254 0.000 0.831 195 S HN 0.474 nan 8.310 nan 0.000 0.499 196 G N 2.112 110.952 108.800 0.067 0.000 2.268 196 G HA2 -0.182 3.779 3.960 0.000 0.000 0.240 196 G HA3 -0.182 3.779 3.960 0.000 0.000 0.240 196 G C 0.426 175.404 174.900 0.130 0.000 1.010 196 G CA -0.100 45.031 45.100 0.052 0.000 0.618 196 G HN 1.146 nan 8.290 nan 0.000 0.516 197 G N 1.107 110.005 108.800 0.164 0.000 2.606 197 G HA2 0.583 4.543 3.960 0.000 0.000 0.252 197 G HA3 0.583 4.543 3.960 0.000 0.000 0.252 197 G C -2.090 172.912 174.900 0.171 0.000 1.206 197 G CA -0.124 45.086 45.100 0.183 0.000 0.861 197 G HN 0.409 nan 8.290 nan 0.000 0.561 198 P HA 0.380 nan 4.420 nan 0.000 0.290 198 P C -0.593 176.761 177.300 0.089 0.000 1.283 198 P CA -0.642 62.544 63.100 0.143 0.000 0.869 198 P CB 2.020 33.827 31.700 0.178 0.000 1.100 199 L N 1.491 122.722 121.223 0.014 0.000 2.292 199 L HA 0.294 4.634 4.340 0.000 0.000 0.284 199 L C 0.612 177.465 176.870 -0.029 0.000 1.065 199 L CA -0.186 54.600 54.840 -0.090 0.000 0.806 199 L CB 0.976 42.869 42.059 -0.278 0.000 1.175 199 L HN 0.340 nan 8.230 nan 0.000 0.431 200 S N 1.777 117.530 115.700 0.088 0.000 2.442 200 S HA 0.354 4.824 4.470 0.000 0.000 0.297 200 S C -0.268 174.483 174.600 0.252 0.000 1.131 200 S CA -0.408 57.929 58.200 0.228 0.000 1.092 200 S CB 1.558 65.112 63.200 0.591 0.000 0.998 200 S HN 0.582 nan 8.310 nan 0.000 0.478 201 S N 3.192 119.009 115.700 0.195 0.000 2.552 201 S HA 0.481 4.952 4.470 0.000 0.000 0.314 201 S C -0.465 174.324 174.600 0.314 0.000 1.099 201 S CA -0.640 57.712 58.200 0.252 0.000 1.070 201 S CB 0.547 63.879 63.200 0.220 0.000 0.998 201 S HN 0.441 nan 8.310 nan 0.000 0.474 202 V N 6.285 126.390 119.914 0.318 0.000 2.470 202 V HA 0.247 4.367 4.120 0.000 0.000 0.276 202 V C 0.832 177.051 176.094 0.208 0.000 1.040 202 V CA 0.100 62.555 62.300 0.258 0.000 1.008 202 V CB 0.909 32.878 31.823 0.243 0.000 0.990 202 V HN 0.882 nan 8.190 nan 0.000 0.477 203 E N 3.423 123.731 120.200 0.179 0.000 2.205 203 E HA -0.012 4.338 4.350 0.000 0.000 0.219 203 E C 1.443 178.071 176.600 0.046 0.000 0.948 203 E CA 0.793 57.231 56.400 0.064 0.000 0.993 203 E CB -0.607 29.026 29.700 -0.113 0.000 1.441 203 E HN 0.971 nan 8.360 nan 0.000 0.511 204 D N 0.759 121.183 120.400 0.040 0.000 3.529 204 D HA -0.224 4.417 4.640 0.000 0.000 0.186 204 D C 1.106 177.443 176.300 0.061 0.000 1.231 204 D CA 1.485 55.513 54.000 0.047 0.000 0.868 204 D CB -1.151 39.678 40.800 0.048 0.000 0.926 204 D HN 0.539 nan 8.370 nan 0.000 0.440 205 G N -0.978 107.868 108.800 0.077 0.000 2.241 205 G HA2 -0.374 3.586 3.960 0.000 0.000 0.244 205 G HA3 -0.374 3.586 3.960 0.000 0.000 0.244 205 G C 0.442 175.402 174.900 0.100 0.000 0.998 205 G CA 0.108 45.256 45.100 0.080 0.000 0.621 205 G HN 0.649 nan 8.290 nan 0.000 0.519 206 R N 0.111 120.686 120.500 0.124 0.000 2.643 206 R HA 0.549 4.889 4.340 0.000 0.000 0.270 206 R C 0.421 176.821 176.300 0.168 0.000 1.061 206 R CA -0.031 56.138 56.100 0.116 0.000 1.107 206 R CB 0.599 30.978 30.300 0.133 0.000 0.999 206 R HN 0.328 nan 8.270 nan 0.000 0.460 207 I N 3.279 123.838 120.570 -0.019 0.000 2.331 207 I HA 0.227 4.397 4.170 0.000 0.000 0.292 207 I C -0.534 175.410 176.117 -0.287 0.000 0.998 207 I CA -0.240 61.022 61.300 -0.063 0.000 1.267 207 I CB 0.642 38.545 38.000 -0.162 0.000 1.386 207 I HN 0.298 nan 8.210 nan 0.000 0.476 208 F N 3.636 123.518 119.950 -0.113 0.000 2.507 208 F HA 0.379 4.906 4.527 0.000 0.000 0.327 208 F C 0.444 176.211 175.800 -0.055 0.000 1.068 208 F CA -0.681 57.282 58.000 -0.062 0.000 0.965 208 F CB 1.379 40.432 39.000 0.089 0.000 1.192 208 F HN 0.368 nan 8.300 nan 0.000 0.476 209 Q N 1.373 121.216 119.800 0.073 0.000 2.295 209 Q HA 0.501 4.841 4.340 0.000 0.000 0.259 209 Q C 0.026 176.013 176.000 -0.022 0.000 0.976 209 Q CA -0.167 55.637 55.803 0.001 0.000 0.923 209 Q CB 1.253 29.995 28.738 0.007 0.000 1.185 209 Q HN 0.857 nan 8.270 nan 0.000 0.410 210 A N 3.387 125.990 122.820 -0.361 0.000 2.308 210 A HA 0.523 4.843 4.320 0.000 0.000 0.217 210 A C 0.500 177.842 177.584 -0.404 0.000 1.216 210 A CA 0.657 52.113 52.037 -0.968 0.000 0.864 210 A CB 0.352 18.492 19.000 -1.433 0.000 0.902 210 A HN 0.847 nan 8.150 nan 0.000 0.499 211 G N -2.052 106.667 108.800 -0.135 0.000 2.320 211 G HA2 0.428 4.388 3.960 0.000 0.000 0.297 211 G HA3 0.428 4.388 3.960 0.000 0.000 0.297 211 G C -1.750 173.218 174.900 0.114 0.000 1.344 211 G CA -0.076 45.039 45.100 0.024 0.000 0.851 211 G HN 0.519 nan 8.290 nan 0.000 0.567 212 V N 0.200 120.236 119.914 0.203 0.000 2.540 212 V HA 0.538 4.658 4.120 0.000 0.000 0.302 212 V C 0.521 176.780 176.094 0.274 0.000 1.035 212 V CA -0.831 61.593 62.300 0.206 0.000 0.873 212 V CB 1.603 33.514 31.823 0.146 0.000 0.992 212 V HN 0.779 nan 8.190 nan 0.000 0.428 213 V N 3.707 123.775 119.914 0.257 0.000 2.540 213 V HA 0.140 4.260 4.120 0.000 0.000 0.297 213 V C 1.042 177.187 176.094 0.084 0.000 1.024 213 V CA 1.245 63.613 62.300 0.112 0.000 1.105 213 V CB 0.867 32.773 31.823 0.137 0.000 0.938 213 V HN 1.100 nan 8.190 nan 0.000 0.482 214 S N 4.911 120.596 115.700 -0.025 0.000 3.393 214 S HA 0.364 4.835 4.470 0.000 0.000 0.209 214 S C -0.091 174.727 174.600 0.364 0.000 0.897 214 S CA -0.011 58.359 58.200 0.284 0.000 0.825 214 S CB 0.543 63.948 63.200 0.342 0.000 0.898 214 S HN 0.867 nan 8.310 nan 0.000 0.615 215 W N 0.222 121.476 121.300 -0.077 0.000 2.961 215 W HA 0.683 5.344 4.660 0.000 0.000 0.368 215 W C -0.626 175.772 176.519 -0.201 0.000 1.213 215 W CA -0.587 56.668 57.345 -0.151 0.000 1.173 215 W CB 0.424 29.724 29.460 -0.266 0.000 1.487 215 W HN 0.590 nan 8.180 nan 0.000 0.585 216 G N 0.584 109.440 108.800 0.093 0.000 2.632 216 G HA2 0.339 4.299 3.960 0.000 0.000 0.292 216 G HA3 0.339 4.299 3.960 0.000 0.000 0.292 216 G C -2.156 172.813 174.900 0.115 0.000 1.465 216 G CA -0.618 44.415 45.100 -0.113 0.000 0.824 216 G HN 0.495 nan 8.290 nan 0.000 0.509 220 c N 0.768 119.344 118.600 -0.040 0.000 3.202 220 c HA 0.747 5.317 4.570 0.000 0.000 0.237 220 c C -0.159 173.964 174.090 0.054 0.000 2.183 220 c CA -0.382 55.998 56.329 0.085 0.000 1.352 220 c CB -1.177 41.472 42.510 0.231 0.000 2.502 220 c HN 0.620 nan 8.230 nan 0.000 0.524 221 Q N -0.227 119.561 119.800 -0.021 0.000 2.889 221 Q HA 0.174 4.514 4.340 0.000 0.000 0.262 221 Q C -1.004 174.984 176.000 -0.020 0.000 0.966 221 Q CA -0.728 55.053 55.803 -0.038 0.000 0.858 221 Q CB 1.334 30.021 28.738 -0.084 0.000 1.845 221 Q HN 0.500 nan 8.270 nan 0.000 0.464 222 R N 1.481 121.972 120.500 -0.016 0.000 2.537 222 R HA 0.059 4.399 4.340 0.000 0.000 0.280 222 R C -0.076 176.216 176.300 -0.014 0.000 1.058 222 R CA 0.613 56.709 56.100 -0.006 0.000 1.057 222 R CB 0.198 30.494 30.300 -0.007 0.000 0.973 222 R HN 0.696 nan 8.270 nan 0.000 0.438 223 N N 2.237 120.932 118.700 -0.007 0.000 2.741 223 N HA -0.185 4.555 4.740 0.000 0.000 0.251 223 N C -1.258 174.232 175.510 -0.033 0.000 1.112 223 N CA 1.445 54.486 53.050 -0.017 0.000 0.750 223 N CB -0.592 37.886 38.487 -0.015 0.000 1.119 223 N HN 0.644 nan 8.380 nan 0.000 0.561 224 K N 0.020 120.394 120.400 -0.042 0.000 3.146 224 K HA 0.212 4.532 4.320 0.000 0.000 0.168 224 K C -2.501 174.046 176.600 -0.088 0.000 1.075 224 K CA -0.987 55.258 56.287 -0.070 0.000 0.843 224 K CB 1.852 34.310 32.500 -0.069 0.000 1.002 224 K HN 0.069 nan 8.250 nan 0.000 0.597 225 P HA -0.006 nan 4.420 nan 0.000 0.272 225 P C 0.341 177.544 177.300 -0.162 0.000 1.230 225 P CA -0.040 63.005 63.100 -0.092 0.000 0.788 225 P CB 0.766 32.411 31.700 -0.092 0.000 0.949 226 G N 0.375 109.109 108.800 -0.109 0.000 2.544 226 G HA2 0.353 4.314 3.960 0.000 0.000 0.242 226 G HA3 0.353 4.314 3.960 0.000 0.000 0.242 226 G C -0.515 174.154 174.900 -0.386 0.000 1.247 226 G CA -0.385 44.547 45.100 -0.281 0.000 0.840 226 G HN 0.358 nan 8.290 nan 0.000 0.578 227 V N 2.187 121.615 119.914 -0.810 0.000 2.398 227 V HA 0.405 4.525 4.120 0.000 0.000 0.286 227 V C -0.912 174.761 176.094 -0.701 0.000 1.026 227 V CA -0.567 61.274 62.300 -0.765 0.000 0.868 227 V CB 0.649 31.581 31.823 -1.484 0.000 0.982 227 V HN 0.600 nan 8.190 nan 0.000 0.443 228 Y N 1.174 121.366 120.300 -0.181 0.000 2.485 228 Y HA 0.518 5.068 4.550 0.001 0.000 0.345 228 Y C 0.801 176.717 175.900 0.025 0.000 0.998 228 Y CA -0.929 57.139 58.100 -0.053 0.000 1.059 228 Y CB 1.784 40.202 38.460 -0.069 0.000 1.234 228 Y HN 0.495 nan 8.280 nan 0.000 0.461 229 T N 3.572 118.258 114.554 0.220 0.000 2.794 229 T HA 0.312 4.662 4.350 0.000 0.000 0.296 229 T C 0.268 175.107 174.700 0.232 0.000 0.949 229 T CA -0.650 61.578 62.100 0.214 0.000 1.101 229 T CB 0.059 69.032 68.868 0.176 0.000 0.905 229 T HN 0.384 nan 8.240 nan 0.000 0.516 230 R N 2.155 122.796 120.500 0.235 0.000 2.694 230 R HA 0.205 4.545 4.340 0.000 0.000 0.268 230 R C 0.914 177.416 176.300 0.338 0.000 1.061 230 R CA -0.680 55.549 56.100 0.216 0.000 1.133 230 R CB 0.368 30.746 30.300 0.130 0.000 1.020 230 R HN 0.411 nan 8.270 nan 0.000 0.475 231 L N 3.091 124.495 121.223 0.302 0.000 2.269 231 L HA 0.109 4.450 4.340 0.000 0.000 0.200 231 L C -0.973 176.090 176.870 0.321 0.000 1.069 231 L CA 0.732 55.790 54.840 0.364 0.000 0.804 231 L CB -1.477 40.766 42.059 0.307 0.000 0.987 231 L HN 0.422 nan 8.230 nan 0.000 0.468 232 P HA -0.185 nan 4.420 nan 0.000 0.217 232 P C 1.990 179.332 177.300 0.069 0.000 1.151 232 P CA 1.374 64.582 63.100 0.180 0.000 0.849 232 P CB 0.030 31.820 31.700 0.150 0.000 0.787 233 L N -3.266 117.919 121.223 -0.063 0.000 2.353 233 L HA -0.104 4.236 4.340 0.000 0.000 0.220 233 L C 1.257 177.861 176.870 -0.443 0.000 1.133 233 L CA 1.063 55.709 54.840 -0.323 0.000 0.798 233 L CB -0.588 41.108 42.059 -0.605 0.000 0.922 233 L HN -0.029 nan 8.230 nan 0.000 0.445 234 F N -1.549 118.514 119.950 0.188 0.000 2.654 234 F HA 0.172 4.700 4.527 0.001 0.000 0.303 234 F C 2.027 177.998 175.800 0.285 0.000 1.099 234 F CA -0.377 57.797 58.000 0.290 0.000 1.270 234 F CB -0.119 39.083 39.000 0.337 0.000 1.024 234 F HN -0.175 nan 8.300 nan 0.000 0.548 235 R N 1.338 122.010 120.500 0.286 0.000 2.080 235 R HA -0.149 4.191 4.340 0.000 0.000 0.236 235 R C 1.572 177.977 176.300 0.175 0.000 1.137 235 R CA 2.140 58.364 56.100 0.207 0.000 0.943 235 R CB -0.679 29.707 30.300 0.143 0.000 0.846 235 R HN 0.078 nan 8.270 nan 0.000 0.431 236 D N -1.130 119.375 120.400 0.175 0.000 2.117 236 D HA -0.178 4.462 4.640 0.000 0.000 0.197 236 D C 1.525 177.931 176.300 0.176 0.000 0.987 236 D CA 1.216 55.301 54.000 0.141 0.000 0.829 236 D CB -0.565 40.317 40.800 0.135 0.000 0.961 236 D HN 0.343 nan 8.370 nan 0.000 0.460 237 W N 1.493 122.856 121.300 0.106 0.000 2.358 237 W HA -0.094 4.566 4.660 0.000 0.000 0.303 237 W C 2.019 178.534 176.519 -0.006 0.000 1.208 237 W CA 1.120 58.517 57.345 0.087 0.000 1.274 237 W CB -0.441 29.182 29.460 0.271 0.000 1.138 237 W HN -0.100 nan 8.180 nan 0.000 0.515 238 I N 0.532 121.104 120.570 0.003 0.000 2.179 238 I HA -0.306 3.864 4.170 0.000 0.000 0.242 238 I C 2.399 178.313 176.117 -0.339 0.000 1.088 238 I CA 1.744 62.875 61.300 -0.282 0.000 1.357 238 I CB -0.710 37.258 38.000 -0.053 0.000 1.051 238 I HN -0.128 nan 8.210 nan 0.000 0.409 239 K N 1.233 121.535 120.400 -0.164 0.000 2.063 239 K HA -0.223 4.097 4.320 0.000 0.000 0.208 239 K C 1.936 178.412 176.600 -0.206 0.000 1.048 239 K CA 1.594 57.787 56.287 -0.156 0.000 0.928 239 K CB -0.070 32.395 32.500 -0.058 0.000 0.713 239 K HN 0.057 nan 8.250 nan 0.000 0.442 240 E N 0.137 120.221 120.200 -0.193 0.000 2.150 240 E HA -0.058 4.293 4.350 0.000 0.000 0.193 240 E C 1.361 177.779 176.600 -0.304 0.000 0.985 240 E CA 1.025 57.310 56.400 -0.192 0.000 0.814 240 E CB -0.021 29.609 29.700 -0.117 0.000 0.752 240 E HN 0.324 nan 8.360 nan 0.000 0.466 241 N N -1.250 117.144 118.700 -0.510 0.000 2.392 241 N HA -0.012 4.728 4.740 0.000 0.000 0.177 241 N C 1.143 176.205 175.510 -0.747 0.000 1.066 241 N CA 1.394 54.067 53.050 -0.628 0.000 0.895 241 N CB 0.662 38.581 38.487 -0.947 0.000 0.988 241 N HN 0.286 nan 8.380 nan 0.000 0.457 242 T N -4.786 109.278 114.554 -0.817 0.000 2.969 242 T HA 0.302 4.653 4.350 0.000 0.000 0.258 242 T C 1.282 175.692 174.700 -0.484 0.000 0.962 242 T CA 0.748 62.189 62.100 -1.098 0.000 0.903 242 T CB 0.931 68.747 68.868 -1.752 0.000 1.177 242 T HN 0.123 nan 8.240 nan 0.000 0.511 243 G N 1.138 109.746 108.800 -0.321 0.000 2.176 243 G HA2 -0.240 3.721 3.960 0.000 0.000 0.253 243 G HA3 -0.240 3.721 3.960 0.000 0.000 0.253 243 G C 0.118 174.943 174.900 -0.125 0.000 0.979 243 G CA 0.139 45.146 45.100 -0.155 0.000 0.641 243 G HN 0.763 nan 8.290 nan 0.000 0.530 244 V N 0.000 119.799 119.914 -0.192 0.000 2.409 244 V HA 0.000 4.120 4.120 0.000 0.000 0.244 244 V CA 0.000 62.236 62.300 -0.107 0.000 1.235 244 V CB 0.000 31.757 31.823 -0.110 0.000 1.184 244 V HN 0.000 nan 8.190 nan 0.000 0.556