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 1az8_1_A DATA FIRST_RESID 16 DATA SEQUENCE IVGGYTcGAN TVPYQVSLNX XSGYHFcGGS LINSQWVVSA AHcYKSGIQR DATA SEQUENCE LXXGEDNINV VEGNEQFISA SKSIVHPSYN SNTLNNDIML IKLKSAASLN DATA SEQUENCE SRVASISLPT XScASXAGTQ cLISGWGNTK SSGTSYPDVL KcLKAPILSD DATA SEQUENCE SScKSAYPGQ ITSNMFcAYL EGKDScQGDS GGPVVcSGKX XXXLQGIVSW DATA SEQUENCE GSXGcQKNKP GVYTKVcNYV SWIKQTIASN 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 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.100 176.117 -0.028 0.000 1.063 16 I CA 0.000 61.283 61.300 -0.028 0.000 1.566 16 I CB 0.000 37.960 38.000 -0.067 0.000 1.214 17 V N 4.290 124.205 119.914 0.001 0.000 2.407 17 V HA 0.663 4.783 4.120 -0.000 0.000 0.278 17 V C 1.169 177.275 176.094 0.020 0.000 1.037 17 V CA 0.573 62.875 62.300 0.003 0.000 0.900 17 V CB 1.211 33.042 31.823 0.014 0.000 0.983 17 V HN 1.138 nan 8.190 nan 0.000 0.459 18 G N 3.557 112.363 108.800 0.010 0.000 2.160 18 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.244 18 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.244 18 G C 0.415 175.340 174.900 0.043 0.000 1.022 18 G CA 0.184 45.293 45.100 0.015 0.000 0.741 18 G HN 1.293 nan 8.290 nan 0.000 0.508 19 G N -0.806 108.018 108.800 0.040 0.000 2.857 19 G HA2 0.906 4.866 3.960 -0.000 0.000 0.217 19 G HA3 0.906 4.866 3.960 -0.000 0.000 0.217 19 G C -0.401 174.575 174.900 0.127 0.000 1.357 19 G CA -0.397 44.748 45.100 0.074 0.000 1.033 19 G HN 1.295 nan 8.290 nan 0.000 0.571 20 Y N -2.889 117.392 120.300 -0.030 0.000 2.609 20 Y HA 0.697 5.247 4.550 -0.000 0.000 0.342 20 Y C -0.126 175.747 175.900 -0.045 0.000 1.058 20 Y CA -1.496 56.585 58.100 -0.032 0.000 1.055 20 Y CB 0.582 39.026 38.460 -0.026 0.000 1.292 20 Y HN 0.407 nan 8.280 nan 0.000 0.476 21 T N 1.721 116.278 114.554 0.005 0.000 2.817 21 T HA 0.064 4.414 4.350 -0.000 0.000 0.295 21 T C 0.849 175.495 174.700 -0.089 0.000 0.958 21 T CA -0.172 61.883 62.100 -0.074 0.000 1.157 21 T CB 0.273 69.143 68.868 0.004 0.000 0.898 21 T HN 0.932 nan 8.240 nan 0.000 0.536 22 c N 2.713 121.177 118.600 -0.227 0.000 2.432 22 c HA 0.322 4.892 4.570 -0.000 0.000 0.277 22 c C 1.695 175.760 174.090 -0.041 0.000 1.249 22 c CA 0.554 56.766 56.329 -0.195 0.000 1.725 22 c CB -1.619 40.738 42.510 -0.256 0.000 2.028 22 c HN 1.257 nan 8.230 nan 0.000 0.477 23 G N -0.639 108.136 108.800 -0.043 0.000 2.911 23 G HA2 0.390 4.349 3.960 -0.000 0.000 0.686 23 G HA3 0.390 4.349 3.960 -0.000 0.000 0.686 23 G C -0.500 174.385 174.900 -0.025 0.000 1.136 23 G CA -0.473 44.622 45.100 -0.009 0.000 0.764 23 G HN 1.027 nan 8.290 nan 0.000 0.626 24 A N 2.397 125.216 122.820 -0.003 0.000 2.522 24 A HA 0.540 4.859 4.320 -0.000 0.000 0.256 24 A C 1.439 179.020 177.584 -0.005 0.000 1.086 24 A CA 0.998 53.038 52.037 0.006 0.000 0.763 24 A CB -0.180 18.834 19.000 0.025 0.000 1.024 24 A HN 2.015 nan 8.150 nan 0.000 0.502 25 N N 0.934 119.624 118.700 -0.016 0.000 2.829 25 N HA -0.175 4.564 4.740 -0.000 0.000 0.250 25 N C 0.823 176.306 175.510 -0.045 0.000 1.090 25 N CA 1.627 54.663 53.050 -0.024 0.000 0.781 25 N CB -1.837 36.649 38.487 -0.001 0.000 1.124 25 N HN 1.062 nan 8.380 nan 0.000 0.559 26 T N -3.903 110.613 114.554 -0.063 0.000 3.100 26 T HA 0.264 4.614 4.350 -0.000 0.000 0.253 26 T C 0.728 175.363 174.700 -0.108 0.000 1.118 26 T CA 0.359 62.426 62.100 -0.055 0.000 1.058 26 T CB 0.416 69.267 68.868 -0.028 0.000 0.953 26 T HN 0.018 nan 8.240 nan 0.000 0.515 27 V N 3.581 123.369 119.914 -0.211 0.000 2.313 27 V HA 0.322 4.441 4.120 -0.000 0.000 0.262 27 V C -1.747 174.014 176.094 -0.555 0.000 1.011 27 V CA -1.598 60.438 62.300 -0.440 0.000 0.858 27 V CB 1.194 32.730 31.823 -0.479 0.000 1.104 27 V HN 0.173 nan 8.190 nan 0.000 0.456 28 P HA -0.082 nan 4.420 nan 0.000 0.233 28 P C 0.941 178.178 177.300 -0.106 0.000 1.167 28 P CA 0.902 63.912 63.100 -0.149 0.000 0.770 28 P CB 0.081 31.773 31.700 -0.014 0.000 0.837 29 Y N -1.332 118.990 120.300 0.037 0.000 2.466 29 Y HA 0.393 4.943 4.550 -0.000 0.000 0.272 29 Y C 1.100 177.037 175.900 0.062 0.000 1.169 29 Y CA -1.152 56.978 58.100 0.049 0.000 1.285 29 Y CB -1.286 37.198 38.460 0.041 0.000 1.078 29 Y HN -0.155 nan 8.280 nan 0.000 0.523 30 Q N 2.863 122.519 119.800 -0.240 0.000 2.297 30 Q HA 0.398 4.738 4.340 -0.000 0.000 0.267 30 Q C -0.453 175.626 176.000 0.132 0.000 1.006 30 Q CA -0.463 55.311 55.803 -0.048 0.000 0.896 30 Q CB 1.178 29.777 28.738 -0.230 0.000 1.186 30 Q HN 0.354 nan 8.270 nan 0.000 0.392 31 V N 1.311 121.347 119.914 0.204 0.000 2.815 31 V HA 0.802 4.922 4.120 -0.000 0.000 0.314 31 V C -0.522 175.758 176.094 0.311 0.000 1.064 31 V CA -0.686 61.748 62.300 0.225 0.000 0.952 31 V CB 1.937 33.836 31.823 0.127 0.000 1.020 31 V HN 0.760 nan 8.190 nan 0.000 0.439 32 S N 3.783 119.597 115.700 0.189 0.000 2.462 32 S HA 0.672 5.142 4.470 -0.000 0.000 0.294 32 S C -0.564 173.969 174.600 -0.111 0.000 1.144 32 S CA -0.755 57.491 58.200 0.078 0.000 1.088 32 S CB 0.502 63.539 63.200 -0.272 0.000 1.009 32 S HN 0.780 nan 8.310 nan 0.000 0.484 33 L N 4.821 125.847 121.223 -0.329 0.000 2.265 33 L HA 0.478 4.818 4.340 -0.000 0.000 0.288 33 L C 0.409 176.949 176.870 -0.550 0.000 1.058 33 L CA -0.564 53.964 54.840 -0.521 0.000 0.809 33 L CB 0.893 42.398 42.059 -0.923 0.000 1.179 33 L HN 0.731 nan 8.230 nan 0.000 0.429 38 G N 0.564 109.122 108.800 -0.403 0.000 2.213 38 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.226 38 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.226 38 G C -0.199 174.654 174.900 -0.079 0.000 0.992 38 G CA 0.643 45.624 45.100 -0.199 0.000 0.632 38 G HN 1.896 nan 8.290 nan 0.000 0.511 39 Y N -2.353 117.923 120.300 -0.039 0.000 2.662 39 Y HA 0.695 5.245 4.550 -0.001 0.000 0.334 39 Y C -0.399 175.527 175.900 0.044 0.000 1.185 39 Y CA -1.394 56.692 58.100 -0.023 0.000 1.074 39 Y CB 0.103 38.548 38.460 -0.025 0.000 1.330 39 Y HN 0.421 nan 8.280 nan 0.000 0.458 40 H N 2.178 121.266 119.070 0.029 0.000 2.886 40 H HA 0.296 4.852 4.556 -0.000 0.000 0.329 40 H C -0.032 175.423 175.328 0.211 0.000 1.044 40 H CA 0.456 56.481 56.048 -0.039 0.000 1.456 40 H CB 0.549 30.224 29.762 -0.145 0.000 1.464 40 H HN 0.663 nan 8.280 nan 0.000 0.573 41 F N 1.097 120.748 119.950 -0.498 0.000 2.834 41 F HA 0.442 4.969 4.527 -0.001 0.000 0.332 41 F C -0.542 175.062 175.800 -0.327 0.000 1.056 41 F CA -0.729 57.136 58.000 -0.225 0.000 1.178 41 F CB 0.029 39.020 39.000 -0.016 0.000 1.037 41 F HN 0.465 nan 8.300 nan 0.000 0.580 42 c N 0.575 118.455 118.600 -1.200 0.000 3.307 42 c HA 0.725 5.295 4.570 -0.000 0.000 0.333 42 c C 0.639 174.463 174.090 -0.443 0.000 1.291 42 c CA -0.621 55.328 56.329 -0.634 0.000 1.273 42 c CB 1.119 43.284 42.510 -0.575 0.000 1.580 42 c HN 0.711 nan 8.230 nan 0.000 0.481 43 G N 0.062 108.848 108.800 -0.023 0.000 2.537 43 G HA2 0.808 4.768 3.960 -0.000 0.000 0.297 43 G HA3 0.808 4.768 3.960 -0.000 0.000 0.297 43 G C -0.166 174.755 174.900 0.036 0.000 1.310 43 G CA 0.255 45.444 45.100 0.148 0.000 1.027 43 G HN 1.462 nan 8.290 nan 0.000 0.505 44 G N -2.001 106.861 108.800 0.102 0.000 2.550 44 G HA2 0.526 4.486 3.960 -0.000 0.000 0.293 44 G HA3 0.526 4.486 3.960 -0.000 0.000 0.293 44 G C -1.420 173.566 174.900 0.144 0.000 1.402 44 G CA -0.301 44.849 45.100 0.084 0.000 0.784 44 G HN 0.922 nan 8.290 nan 0.000 0.482 45 S N -0.459 115.330 115.700 0.149 0.000 2.672 45 S HA 0.455 4.925 4.470 -0.000 0.000 0.291 45 S C -0.831 173.874 174.600 0.175 0.000 1.145 45 S CA -0.493 57.830 58.200 0.204 0.000 1.013 45 S CB 1.677 64.984 63.200 0.178 0.000 1.017 45 S HN 0.740 nan 8.310 nan 0.000 0.487 46 L N 5.104 126.446 121.223 0.200 0.000 2.433 46 L HA 0.364 4.704 4.340 -0.000 0.000 0.275 46 L C 0.723 177.682 176.870 0.148 0.000 1.128 46 L CA 0.355 55.295 54.840 0.167 0.000 0.875 46 L CB -0.052 42.104 42.059 0.162 0.000 1.171 46 L HN 0.819 nan 8.230 nan 0.000 0.463 47 I N 1.029 121.679 120.570 0.134 0.000 4.035 47 I HA 0.397 4.567 4.170 -0.000 0.000 0.321 47 I C 0.041 176.214 176.117 0.095 0.000 1.289 47 I CA -0.122 61.234 61.300 0.093 0.000 1.236 47 I CB 0.001 38.042 38.000 0.069 0.000 1.076 47 I HN 0.684 nan 8.210 nan 0.000 0.418 48 N N -0.113 118.670 118.700 0.139 0.000 3.308 48 N HA 0.108 4.848 4.740 -0.000 0.000 0.276 48 N C 0.428 176.019 175.510 0.135 0.000 1.533 48 N CA -0.046 53.082 53.050 0.129 0.000 0.878 48 N CB 0.545 39.114 38.487 0.137 0.000 1.566 48 N HN -0.094 nan 8.380 nan 0.000 0.546 49 S N -1.777 113.989 115.700 0.110 0.000 2.469 49 S HA -0.128 4.342 4.470 -0.000 0.000 0.238 49 S C 0.926 175.558 174.600 0.053 0.000 0.998 49 S CA 1.333 59.578 58.200 0.075 0.000 0.957 49 S CB -0.376 62.857 63.200 0.055 0.000 0.764 49 S HN 0.664 nan 8.310 nan 0.000 0.514 50 Q N -1.200 118.646 119.800 0.077 0.000 2.127 50 Q HA 0.317 4.657 4.340 -0.000 0.000 0.222 50 Q C -1.475 174.391 176.000 -0.222 0.000 0.794 50 Q CA -0.404 55.352 55.803 -0.078 0.000 1.010 50 Q CB 0.772 29.434 28.738 -0.127 0.000 1.170 50 Q HN 0.643 nan 8.270 nan 0.000 0.479 51 W N -0.168 121.135 121.300 0.006 0.000 2.883 51 W HA 0.584 5.244 4.660 -0.000 0.000 0.335 51 W C -0.955 175.573 176.519 0.015 0.000 1.083 51 W CA -0.659 56.686 57.345 0.000 0.000 1.233 51 W CB 1.601 31.047 29.460 -0.023 0.000 1.412 51 W HN -0.325 nan 8.180 nan 0.000 0.490 52 V N 3.582 123.656 119.914 0.266 0.000 2.604 52 V HA 0.538 4.658 4.120 -0.000 0.000 0.305 52 V C -0.470 175.736 176.094 0.187 0.000 1.043 52 V CA -1.084 61.324 62.300 0.179 0.000 0.888 52 V CB 1.813 33.700 31.823 0.108 0.000 0.995 52 V HN 0.297 nan 8.190 nan 0.000 0.429 53 V N 3.493 123.495 119.914 0.146 0.000 2.532 53 V HA 0.764 4.884 4.120 -0.000 0.000 0.295 53 V C 0.216 176.366 176.094 0.094 0.000 1.041 53 V CA 0.052 62.428 62.300 0.127 0.000 0.926 53 V CB 1.545 33.436 31.823 0.114 0.000 0.992 53 V HN 0.939 nan 8.190 nan 0.000 0.457 54 S N 2.013 117.755 115.700 0.070 0.000 2.819 54 S HA 0.844 5.314 4.470 -0.000 0.000 0.299 54 S C -0.627 173.953 174.600 -0.032 0.000 1.192 54 S CA 0.042 58.250 58.200 0.014 0.000 0.847 54 S CB 1.669 64.860 63.200 -0.016 0.000 1.224 54 S HN 1.192 nan 8.310 nan 0.000 0.537 55 A N 0.782 123.531 122.820 -0.120 0.000 2.331 55 A HA 0.700 5.020 4.320 -0.000 0.000 0.283 55 A C 1.233 178.667 177.584 -0.251 0.000 1.142 55 A CA 0.218 52.128 52.037 -0.211 0.000 0.812 55 A CB 0.225 18.980 19.000 -0.407 0.000 1.074 55 A HN 1.358 nan 8.150 nan 0.000 0.497 56 A N 1.332 123.955 122.820 -0.329 0.000 2.024 56 A HA -0.189 4.131 4.320 -0.000 0.000 0.220 56 A C 1.731 179.066 177.584 -0.416 0.000 1.164 56 A CA 1.819 53.547 52.037 -0.516 0.000 0.643 56 A CB -0.989 17.309 19.000 -1.171 0.000 0.806 56 A HN 1.099 nan 8.150 nan 0.000 0.451 57 H N -2.450 116.471 119.070 -0.247 0.000 2.563 57 H HA 0.025 4.581 4.556 -0.000 0.000 0.272 57 H C 1.110 176.499 175.328 0.101 0.000 1.005 57 H CA 1.066 57.129 56.048 0.024 0.000 1.171 57 H CB -0.446 29.397 29.762 0.136 0.000 1.351 57 H HN 0.409 nan 8.280 nan 0.000 0.602 58 c N 0.917 119.439 118.600 -0.131 0.000 2.697 58 c HA 0.078 4.648 4.570 -0.000 0.000 0.267 58 c C 0.758 174.968 174.090 0.199 0.000 1.278 58 c CA -0.685 55.684 56.329 0.067 0.000 1.708 58 c CB -2.036 40.440 42.510 -0.056 0.000 1.860 58 c HN 0.597 nan 8.230 nan 0.000 0.589 59 Y N 4.354 124.683 120.300 0.049 0.000 2.620 59 Y HA 0.349 4.899 4.550 0.000 0.000 0.330 59 Y C 0.441 176.357 175.900 0.027 0.000 1.186 59 Y CA 0.446 58.573 58.100 0.046 0.000 1.467 59 Y CB -0.025 38.438 38.460 0.006 0.000 1.262 59 Y HN 0.489 nan 8.280 nan 0.000 0.550 60 K N 2.318 122.136 120.400 -0.971 0.000 2.578 60 K HA 0.638 4.958 4.320 -0.000 0.000 0.287 60 K C -1.332 174.780 176.600 -0.813 0.000 1.010 60 K CA -1.002 54.695 56.287 -0.984 0.000 0.889 60 K CB 0.846 32.973 32.500 -0.622 0.000 1.514 60 K HN 0.454 nan 8.250 nan 0.000 0.424 61 S N -0.398 114.996 115.700 -0.510 0.000 2.617 61 S HA 0.533 5.003 4.470 -0.000 0.000 0.269 61 S C 0.651 175.117 174.600 -0.222 0.000 1.292 61 S CA 0.108 58.150 58.200 -0.263 0.000 1.010 61 S CB 0.882 64.000 63.200 -0.135 0.000 0.944 61 S HN 1.241 nan 8.310 nan 0.000 0.536 62 G N 0.946 109.660 108.800 -0.143 0.000 2.256 62 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.272 62 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.272 62 G C -0.217 174.605 174.900 -0.130 0.000 1.076 62 G CA -0.401 44.622 45.100 -0.128 0.000 0.882 62 G HN 0.633 nan 8.290 nan 0.000 0.497 63 I N 0.305 120.822 120.570 -0.089 0.000 2.371 63 I HA 0.334 4.504 4.170 -0.000 0.000 0.290 63 I C 0.803 176.893 176.117 -0.044 0.000 1.028 63 I CA -0.304 60.982 61.300 -0.023 0.000 1.345 63 I CB 1.431 39.456 38.000 0.041 0.000 1.407 63 I HN 0.448 nan 8.210 nan 0.000 0.501 64 Q N 6.526 126.288 119.800 -0.063 0.000 2.926 64 Q HA 0.643 4.983 4.340 -0.000 0.000 0.186 64 Q C -0.969 174.979 176.000 -0.087 0.000 1.066 64 Q CA -0.795 54.959 55.803 -0.082 0.000 0.821 64 Q CB 1.537 30.195 28.738 -0.133 0.000 2.959 64 Q HN 0.551 nan 8.270 nan 0.000 0.406 65 R N 0.575 121.079 120.500 0.006 0.000 3.008 65 R HA 0.267 4.607 4.340 -0.000 0.000 0.284 65 R C -1.629 174.768 176.300 0.161 0.000 1.187 65 R CA -0.293 55.883 56.100 0.126 0.000 1.139 65 R CB 0.507 30.758 30.300 -0.082 0.000 1.273 65 R HN 0.359 nan 8.270 nan 0.000 0.410 70 E N 0.484 120.800 120.200 0.194 0.000 2.301 70 E HA 0.377 4.727 4.350 -0.000 0.000 0.275 70 E C 0.055 176.855 176.600 0.333 0.000 1.030 70 E CA -0.218 56.325 56.400 0.239 0.000 0.852 70 E CB 2.560 32.370 29.700 0.183 0.000 1.060 70 E HN 0.207 nan 8.360 nan 0.000 0.401 71 D N 1.624 122.183 120.400 0.266 0.000 3.061 71 D HA -0.042 4.598 4.640 -0.000 0.000 0.243 71 D C -0.032 176.491 176.300 0.371 0.000 1.572 71 D CA -0.049 54.129 54.000 0.298 0.000 1.269 71 D CB 0.142 41.025 40.800 0.139 0.000 1.023 71 D HN 0.351 nan 8.370 nan 0.000 0.280 72 N N 0.516 119.335 118.700 0.199 0.000 2.406 72 N HA 0.077 4.816 4.740 -0.000 0.000 0.265 72 N C 1.310 176.841 175.510 0.036 0.000 1.203 72 N CA -0.021 53.113 53.050 0.141 0.000 0.945 72 N CB 0.315 38.853 38.487 0.087 0.000 1.165 72 N HN 0.304 nan 8.380 nan 0.000 0.485 73 I N 0.304 120.801 120.570 -0.121 0.000 3.334 73 I HA 0.026 4.196 4.170 -0.000 0.000 0.282 73 I C 0.538 176.571 176.117 -0.141 0.000 1.313 73 I CA 0.536 61.662 61.300 -0.291 0.000 1.396 73 I CB -0.126 37.445 38.000 -0.714 0.000 1.054 73 I HN 0.424 nan 8.210 nan 0.000 0.495 74 N N 0.779 119.444 118.700 -0.059 0.000 2.236 74 N HA 0.245 4.984 4.740 -0.000 0.000 0.196 74 N C -0.320 175.197 175.510 0.012 0.000 1.114 74 N CA 0.301 53.337 53.050 -0.022 0.000 0.859 74 N CB 1.563 40.046 38.487 -0.007 0.000 0.982 74 N HN 0.180 nan 8.380 nan 0.000 0.493 75 V N 1.115 121.046 119.914 0.027 0.000 2.638 75 V HA 0.310 4.430 4.120 -0.000 0.000 0.306 75 V C -0.078 176.049 176.094 0.055 0.000 1.052 75 V CA -0.888 61.435 62.300 0.039 0.000 0.885 75 V CB 2.701 34.546 31.823 0.036 0.000 0.999 75 V HN -0.298 nan 8.190 nan 0.000 0.424 76 V N 4.516 124.463 119.914 0.055 0.000 2.387 76 V HA 0.198 4.318 4.120 -0.000 0.000 0.260 76 V C 0.947 177.051 176.094 0.016 0.000 1.054 76 V CA 0.259 62.584 62.300 0.043 0.000 0.967 76 V CB 0.598 32.440 31.823 0.030 0.000 1.036 76 V HN 1.028 nan 8.190 nan 0.000 0.481 77 E N 3.455 123.663 120.200 0.013 0.000 2.489 77 E HA 0.312 4.662 4.350 -0.000 0.000 0.204 77 E C 1.584 178.179 176.600 -0.007 0.000 1.006 77 E CA 0.609 57.015 56.400 0.010 0.000 0.936 77 E CB 0.884 30.599 29.700 0.026 0.000 1.002 77 E HN 0.999 nan 8.360 nan 0.000 0.488 78 G N 1.450 110.231 108.800 -0.031 0.000 2.380 78 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.197 78 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.197 78 G C 0.765 175.632 174.900 -0.056 0.000 1.001 78 G CA -0.216 44.858 45.100 -0.044 0.000 0.668 78 G HN 0.131 nan 8.290 nan 0.000 0.483 79 N N 1.185 119.859 118.700 -0.043 0.000 2.230 79 N HA 0.189 4.929 4.740 -0.000 0.000 0.202 79 N C 0.020 175.493 175.510 -0.061 0.000 1.119 79 N CA 0.325 53.352 53.050 -0.039 0.000 0.851 79 N CB 0.624 39.107 38.487 -0.007 0.000 0.990 79 N HN 0.557 nan 8.380 nan 0.000 0.497 80 E N 0.906 121.029 120.200 -0.127 0.000 2.373 80 E HA 0.218 4.568 4.350 -0.000 0.000 0.263 80 E C -0.178 176.246 176.600 -0.293 0.000 1.073 80 E CA 0.179 56.462 56.400 -0.196 0.000 0.894 80 E CB 0.950 30.417 29.700 -0.388 0.000 1.008 80 E HN 0.035 nan 8.360 nan 0.000 0.420 81 Q N 1.617 121.307 119.800 -0.184 0.000 2.290 81 Q HA 0.365 4.705 4.340 -0.000 0.000 0.269 81 Q C -1.283 174.761 176.000 0.074 0.000 1.016 81 Q CA -0.615 55.107 55.803 -0.135 0.000 0.754 81 Q CB 1.204 29.927 28.738 -0.026 0.000 1.247 81 Q HN 0.363 nan 8.270 nan 0.000 0.451 82 F N 3.418 123.354 119.950 -0.023 0.000 2.388 82 F HA 0.557 5.084 4.527 -0.000 0.000 0.358 82 F C 0.001 175.781 175.800 -0.033 0.000 1.122 82 F CA -1.216 56.765 58.000 -0.032 0.000 1.056 82 F CB 0.657 39.635 39.000 -0.036 0.000 1.155 82 F HN 0.323 nan 8.300 nan 0.000 0.461 83 I N 1.808 122.470 120.570 0.154 0.000 2.534 83 I HA 0.278 4.448 4.170 -0.000 0.000 0.288 83 I C -0.103 176.022 176.117 0.014 0.000 1.077 83 I CA -0.553 60.782 61.300 0.057 0.000 1.051 83 I CB 2.157 40.172 38.000 0.025 0.000 1.234 83 I HN 0.317 nan 8.210 nan 0.000 0.425 84 S N 3.427 119.122 115.700 -0.007 0.000 2.585 84 S HA 0.534 5.004 4.470 -0.000 0.000 0.273 84 S C 0.278 174.846 174.600 -0.052 0.000 1.339 84 S CA -0.628 57.553 58.200 -0.032 0.000 1.028 84 S CB 1.237 64.417 63.200 -0.034 0.000 0.906 84 S HN 0.686 nan 8.310 nan 0.000 0.528 85 A N 1.716 124.502 122.820 -0.057 0.000 2.363 85 A HA 0.432 4.751 4.320 -0.000 0.000 0.270 85 A C 1.211 178.747 177.584 -0.079 0.000 1.121 85 A CA -0.299 51.693 52.037 -0.076 0.000 0.800 85 A CB 0.192 19.161 19.000 -0.052 0.000 1.052 85 A HN 0.887 nan 8.150 nan 0.000 0.493 86 S N 1.469 117.100 115.700 -0.116 0.000 2.456 86 S HA 0.147 4.617 4.470 -0.000 0.000 0.224 86 S C 0.553 175.110 174.600 -0.072 0.000 1.035 86 S CA 0.687 58.830 58.200 -0.095 0.000 0.940 86 S CB -0.265 62.862 63.200 -0.122 0.000 0.799 86 S HN 0.900 nan 8.310 nan 0.000 0.508 87 K N 0.715 121.058 120.400 -0.094 0.000 2.556 87 K HA 0.608 4.928 4.320 -0.000 0.000 0.274 87 K C -1.527 175.087 176.600 0.022 0.000 0.966 87 K CA -0.685 55.591 56.287 -0.018 0.000 0.865 87 K CB 1.703 34.204 32.500 0.003 0.000 1.444 87 K HN 0.130 nan 8.250 nan 0.000 0.433 88 S N 1.342 117.112 115.700 0.116 0.000 2.521 88 S HA 0.654 5.124 4.470 -0.000 0.000 0.295 88 S C -0.598 174.127 174.600 0.209 0.000 1.098 88 S CA -0.848 57.464 58.200 0.186 0.000 0.999 88 S CB 0.677 64.018 63.200 0.234 0.000 1.034 88 S HN 0.591 nan 8.310 nan 0.000 0.483 89 I N 3.001 123.715 120.570 0.241 0.000 2.420 89 I HA 0.324 4.494 4.170 -0.000 0.000 0.282 89 I C -0.676 175.603 176.117 0.270 0.000 1.019 89 I CA -0.959 60.483 61.300 0.237 0.000 1.130 89 I CB 1.838 39.993 38.000 0.259 0.000 1.262 89 I HN 0.439 nan 8.210 nan 0.000 0.454 90 V N 5.377 125.375 119.914 0.141 0.000 2.614 90 V HA 0.057 4.177 4.120 -0.000 0.000 0.291 90 V C 0.775 176.933 176.094 0.106 0.000 1.049 90 V CA -0.353 61.993 62.300 0.076 0.000 1.038 90 V CB 0.804 32.578 31.823 -0.080 0.000 0.980 90 V HN 0.618 nan 8.190 nan 0.000 0.481 91 H N 8.117 127.130 119.070 -0.096 0.000 3.064 91 H HA -0.004 4.552 4.556 -0.001 0.000 0.329 91 H C -1.426 173.786 175.328 -0.194 0.000 1.020 91 H CA -0.759 55.026 56.048 -0.438 0.000 1.402 91 H CB 1.507 30.865 29.762 -0.673 0.000 1.379 91 H HN 0.422 nan 8.280 nan 0.000 0.594 92 P HA -0.086 nan 4.420 nan 0.000 0.219 92 P C 0.578 177.850 177.300 -0.047 0.000 1.146 92 P CA 0.949 63.906 63.100 -0.239 0.000 0.808 92 P CB 0.389 31.936 31.700 -0.256 0.000 0.779 93 S N -1.751 114.033 115.700 0.139 0.000 2.574 93 S HA 0.098 4.568 4.470 -0.000 0.000 0.242 93 S C 0.159 174.870 174.600 0.185 0.000 0.982 93 S CA -0.602 57.708 58.200 0.183 0.000 0.977 93 S CB -0.856 62.459 63.200 0.192 0.000 0.814 93 S HN 0.094 nan 8.310 nan 0.000 0.464 94 Y N 3.903 124.247 120.300 0.073 0.000 2.632 94 Y HA 0.239 4.790 4.550 0.001 0.000 0.329 94 Y C 0.101 175.992 175.900 -0.015 0.000 1.174 94 Y CA -0.444 57.657 58.100 0.002 0.000 1.469 94 Y CB 0.179 38.636 38.460 -0.005 0.000 1.242 94 Y HN 0.089 nan 8.280 nan 0.000 0.540 95 N N 3.730 122.063 118.700 -0.612 0.000 2.479 95 N HA 0.078 4.818 4.740 -0.000 0.000 0.261 95 N C 0.204 175.171 175.510 -0.904 0.000 0.979 95 N CA 0.241 52.920 53.050 -0.618 0.000 0.930 95 N CB 1.364 39.675 38.487 -0.294 0.000 1.172 95 N HN 0.765 nan 8.380 nan 0.000 0.499 96 S N 3.036 118.198 115.700 -0.897 0.000 2.481 96 S HA -0.030 4.440 4.470 -0.000 0.000 0.231 96 S C 1.164 175.580 174.600 -0.307 0.000 0.996 96 S CA 0.482 58.335 58.200 -0.578 0.000 0.942 96 S CB 0.064 63.128 63.200 -0.226 0.000 0.768 96 S HN 0.492 nan 8.310 nan 0.000 0.520 97 N N 2.016 120.545 118.700 -0.285 0.000 2.207 97 N HA -0.023 4.717 4.740 -0.000 0.000 0.182 97 N C 1.888 177.238 175.510 -0.266 0.000 1.020 97 N CA 1.968 54.885 53.050 -0.222 0.000 0.858 97 N CB -0.587 37.796 38.487 -0.173 0.000 0.991 97 N HN 0.811 nan 8.380 nan 0.000 0.427 98 T N -1.809 112.578 114.554 -0.278 0.000 3.022 98 T HA 0.267 4.617 4.350 -0.000 0.000 0.250 98 T C 1.009 175.502 174.700 -0.344 0.000 1.060 98 T CA -0.134 61.792 62.100 -0.288 0.000 1.013 98 T CB 0.150 68.905 68.868 -0.189 0.000 0.982 98 T HN 0.152 nan 8.240 nan 0.000 0.508 99 L N 0.142 121.188 121.223 -0.295 0.000 4.429 99 L HA -0.181 4.159 4.340 -0.000 0.000 0.422 99 L C 0.144 177.020 176.870 0.010 0.000 1.149 99 L CA 0.191 54.954 54.840 -0.129 0.000 0.972 99 L CB -2.369 39.523 42.059 -0.279 0.000 2.059 99 L HN 0.402 nan 8.230 nan 0.000 0.870 100 N N 2.061 120.733 118.700 -0.046 0.000 2.492 100 N HA 0.116 4.856 4.740 -0.000 0.000 0.262 100 N C 0.738 176.294 175.510 0.076 0.000 1.202 100 N CA 0.602 53.668 53.050 0.027 0.000 0.926 100 N CB 0.312 38.791 38.487 -0.013 0.000 1.078 100 N HN 0.237 nan 8.380 nan 0.000 0.454 101 N N 1.048 119.794 118.700 0.077 0.000 2.783 101 N HA -0.218 4.522 4.740 -0.000 0.000 0.247 101 N C -1.334 174.147 175.510 -0.049 0.000 1.089 101 N CA 0.435 53.435 53.050 -0.084 0.000 0.690 101 N CB -1.145 37.220 38.487 -0.205 0.000 0.991 101 N HN 0.658 nan 8.380 nan 0.000 0.552 102 D N 1.383 121.805 120.400 0.035 0.000 2.551 102 D HA 0.449 5.089 4.640 -0.000 0.000 0.223 102 D C 0.062 176.259 176.300 -0.172 0.000 1.144 102 D CA 0.104 54.120 54.000 0.026 0.000 1.025 102 D CB -0.186 40.739 40.800 0.209 0.000 1.085 102 D HN 0.502 nan 8.370 nan 0.000 0.506 103 I N 1.999 122.399 120.570 -0.283 0.000 2.842 103 I HA 0.408 4.578 4.170 -0.000 0.000 0.297 103 I C -1.992 174.088 176.117 -0.061 0.000 1.380 103 I CA -0.818 60.354 61.300 -0.213 0.000 1.018 103 I CB 1.738 39.483 38.000 -0.426 0.000 1.311 103 I HN 0.173 nan 8.210 nan 0.000 0.439 104 M N 7.619 127.274 119.600 0.091 0.000 2.413 104 M HA 0.517 4.997 4.480 -0.000 0.000 0.287 104 M C -2.309 174.139 176.300 0.247 0.000 1.186 104 M CA -0.611 54.810 55.300 0.202 0.000 0.927 104 M CB 2.225 34.878 32.600 0.088 0.000 1.715 104 M HN 0.523 nan 8.290 nan 0.000 0.478 105 L N 4.933 126.334 121.223 0.297 0.000 2.317 105 L HA 0.638 4.978 4.340 -0.000 0.000 0.281 105 L C -1.053 176.014 176.870 0.329 0.000 1.024 105 L CA -0.695 54.311 54.840 0.277 0.000 0.810 105 L CB 2.006 44.156 42.059 0.152 0.000 1.240 105 L HN 0.663 nan 8.230 nan 0.000 0.427 106 I N 3.067 123.817 120.570 0.299 0.000 2.418 106 I HA 0.299 4.469 4.170 -0.000 0.000 0.287 106 I C -0.257 175.815 176.117 -0.075 0.000 1.008 106 I CA -0.513 60.860 61.300 0.123 0.000 1.104 106 I CB 1.968 40.010 38.000 0.069 0.000 1.264 106 I HN 0.503 nan 8.210 nan 0.000 0.438 107 K N 6.953 127.083 120.400 -0.450 0.000 2.205 107 K HA 0.544 4.864 4.320 -0.000 0.000 0.279 107 K C -0.868 175.447 176.600 -0.474 0.000 1.027 107 K CA -0.532 55.173 56.287 -0.969 0.000 0.932 107 K CB 0.900 32.580 32.500 -1.366 0.000 1.032 107 K HN 0.542 nan 8.250 nan 0.000 0.466 108 L N 4.816 125.791 121.223 -0.413 0.000 2.371 108 L HA 0.173 4.513 4.340 -0.000 0.000 0.272 108 L C 1.395 178.143 176.870 -0.202 0.000 1.124 108 L CA -0.332 54.375 54.840 -0.221 0.000 0.816 108 L CB 0.950 42.923 42.059 -0.143 0.000 1.129 108 L HN 0.740 nan 8.230 nan 0.000 0.448 109 K N 0.829 121.152 120.400 -0.128 0.000 2.097 109 K HA -0.082 4.238 4.320 -0.000 0.000 0.206 109 K C 0.462 177.012 176.600 -0.082 0.000 1.049 109 K CA 1.201 57.429 56.287 -0.098 0.000 0.933 109 K CB 0.072 32.533 32.500 -0.063 0.000 0.717 109 K HN 0.779 nan 8.250 nan 0.000 0.442 110 S N -0.729 114.929 115.700 -0.069 0.000 2.599 110 S HA 0.653 5.123 4.470 -0.000 0.000 0.287 110 S C -0.724 173.846 174.600 -0.051 0.000 1.105 110 S CA -1.268 56.901 58.200 -0.051 0.000 0.899 110 S CB 2.088 65.269 63.200 -0.031 0.000 1.100 110 S HN 0.152 nan 8.310 nan 0.000 0.482 111 A N 1.163 123.961 122.820 -0.036 0.000 2.440 111 A HA 0.676 4.996 4.320 -0.000 0.000 0.251 111 A C 0.732 178.312 177.584 -0.007 0.000 1.089 111 A CA -0.125 51.900 52.037 -0.020 0.000 0.779 111 A CB -0.550 18.448 19.000 -0.003 0.000 1.022 111 A HN 1.542 nan 8.150 nan 0.000 0.492 112 A N 2.275 125.098 122.820 0.004 0.000 2.425 112 A HA 0.506 4.826 4.320 -0.000 0.000 0.242 112 A C 0.662 178.254 177.584 0.014 0.000 1.077 112 A CA -0.060 51.985 52.037 0.013 0.000 0.781 112 A CB -0.035 18.982 19.000 0.029 0.000 1.020 112 A HN 0.958 nan 8.150 nan 0.000 0.494 113 S N 1.262 116.967 115.700 0.009 0.000 2.430 113 S HA 0.417 4.887 4.470 -0.000 0.000 0.289 113 S C -0.240 174.370 174.600 0.016 0.000 1.143 113 S CA -0.284 57.921 58.200 0.008 0.000 1.067 113 S CB 0.064 63.263 63.200 -0.002 0.000 0.964 113 S HN 0.478 nan 8.310 nan 0.000 0.485 114 L N 4.679 125.915 121.223 0.022 0.000 2.292 114 L HA 0.463 4.803 4.340 -0.000 0.000 0.284 114 L C 0.316 177.200 176.870 0.025 0.000 1.065 114 L CA -0.463 54.395 54.840 0.030 0.000 0.806 114 L CB 0.550 42.632 42.059 0.039 0.000 1.175 114 L HN 0.734 nan 8.230 nan 0.000 0.431 115 N N -0.614 118.101 118.700 0.026 0.000 3.479 115 N HA 0.250 4.990 4.740 -0.000 0.000 0.336 115 N C 0.502 176.027 175.510 0.025 0.000 1.623 115 N CA -0.250 52.813 53.050 0.021 0.000 0.759 115 N CB 0.315 38.809 38.487 0.012 0.000 2.016 115 N HN 0.302 nan 8.380 nan 0.000 0.637 116 S N -0.958 114.755 115.700 0.020 0.000 2.382 116 S HA -0.079 4.390 4.470 -0.000 0.000 0.228 116 S C 1.338 175.951 174.600 0.021 0.000 1.027 116 S CA 0.543 58.756 58.200 0.022 0.000 0.991 116 S CB -0.464 62.746 63.200 0.017 0.000 0.823 116 S HN 0.485 nan 8.310 nan 0.000 0.469 117 R N 0.730 121.239 120.500 0.015 0.000 2.246 117 R HA 0.322 4.662 4.340 -0.000 0.000 0.199 117 R C -0.163 176.146 176.300 0.015 0.000 0.984 117 R CA 0.253 56.359 56.100 0.010 0.000 1.015 117 R CB -0.349 29.955 30.300 0.008 0.000 0.930 117 R HN 0.372 nan 8.270 nan 0.000 0.475 118 V N 1.359 121.289 119.914 0.026 0.000 2.380 118 V HA 0.640 4.760 4.120 -0.000 0.000 0.286 118 V C -0.515 175.613 176.094 0.057 0.000 1.015 118 V CA -0.865 61.459 62.300 0.040 0.000 0.834 118 V CB 1.397 33.242 31.823 0.036 0.000 1.009 118 V HN 0.255 nan 8.190 nan 0.000 0.428 119 A N 3.555 126.425 122.820 0.084 0.000 2.539 119 A HA 0.935 5.254 4.320 -0.000 0.000 0.296 119 A C -0.092 177.583 177.584 0.152 0.000 1.073 119 A CA -0.428 51.672 52.037 0.105 0.000 0.700 119 A CB 2.036 21.102 19.000 0.109 0.000 1.296 119 A HN 0.920 nan 8.150 nan 0.000 0.405 120 S N 0.267 116.041 115.700 0.124 0.000 2.632 120 S HA 0.676 5.146 4.470 -0.000 0.000 0.271 120 S C -0.220 174.438 174.600 0.098 0.000 1.260 120 S CA -0.341 57.934 58.200 0.125 0.000 1.010 120 S CB 0.989 64.241 63.200 0.087 0.000 0.965 120 S HN 1.132 nan 8.310 nan 0.000 0.534 121 I N 1.561 122.150 120.570 0.031 0.000 2.460 121 I HA 0.441 4.611 4.170 -0.000 0.000 0.298 121 I C -0.176 175.887 176.117 -0.089 0.000 0.989 121 I CA -0.279 60.935 61.300 -0.144 0.000 1.173 121 I CB 1.782 39.469 38.000 -0.521 0.000 1.338 121 I HN 0.836 nan 8.210 nan 0.000 0.456 122 S N 6.841 122.488 115.700 -0.089 0.000 2.580 122 S HA 0.502 4.971 4.470 -0.000 0.000 0.274 122 S C -0.054 174.516 174.600 -0.051 0.000 1.329 122 S CA -0.718 57.451 58.200 -0.051 0.000 1.036 122 S CB 0.476 63.651 63.200 -0.040 0.000 0.919 122 S HN 0.501 nan 8.310 nan 0.000 0.515 123 L N 3.430 124.638 121.223 -0.025 0.000 2.436 123 L HA 0.349 4.689 4.340 -0.000 0.000 0.265 123 L C -1.853 175.012 176.870 -0.008 0.000 1.168 123 L CA -1.958 52.878 54.840 -0.007 0.000 0.815 123 L CB 0.093 42.156 42.059 0.006 0.000 1.109 123 L HN 0.394 nan 8.230 nan 0.000 0.462 124 P HA 0.119 nan 4.420 nan 0.000 0.275 124 P C -0.544 176.754 177.300 -0.004 0.000 1.228 124 P CA -0.359 62.737 63.100 -0.007 0.000 0.786 124 P CB 0.847 32.546 31.700 -0.003 0.000 0.927 128 c N 1.955 120.528 118.600 -0.045 0.000 2.604 128 c HA 0.817 5.387 4.570 -0.000 0.000 0.396 128 c C 1.402 175.432 174.090 -0.100 0.000 1.282 128 c CA 0.138 56.426 56.329 -0.069 0.000 2.292 128 c CB -0.187 42.285 42.510 -0.064 0.000 2.633 128 c HN 1.100 nan 8.230 nan 0.000 0.620 129 A N 2.878 125.602 122.820 -0.161 0.000 2.316 129 A HA 0.617 4.937 4.320 -0.000 0.000 0.284 129 A C 0.356 177.826 177.584 -0.191 0.000 1.115 129 A CA -0.114 51.815 52.037 -0.180 0.000 0.812 129 A CB 0.348 19.207 19.000 -0.234 0.000 1.064 129 A HN 0.895 nan 8.150 nan 0.000 0.489 133 G N 0.846 109.607 108.800 -0.066 0.000 2.213 133 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.236 133 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.236 133 G C 0.462 175.327 174.900 -0.059 0.000 0.991 133 G CA 0.525 45.593 45.100 -0.054 0.000 0.629 133 G HN 1.707 nan 8.290 nan 0.000 0.517 134 T N 2.251 116.757 114.554 -0.081 0.000 2.888 134 T HA 0.410 4.759 4.350 -0.000 0.000 0.301 134 T C 0.334 174.990 174.700 -0.074 0.000 1.001 134 T CA 0.273 62.325 62.100 -0.080 0.000 1.147 134 T CB 1.598 70.400 68.868 -0.111 0.000 0.931 134 T HN 0.421 nan 8.240 nan 0.000 0.541 135 Q N 1.644 121.415 119.800 -0.048 0.000 2.293 135 Q HA 0.349 4.688 4.340 -0.000 0.000 0.251 135 Q C -1.051 174.931 176.000 -0.031 0.000 0.930 135 Q CA -0.321 55.463 55.803 -0.031 0.000 0.893 135 Q CB 0.559 29.295 28.738 -0.003 0.000 1.215 135 Q HN 0.784 nan 8.270 nan 0.000 0.425 136 c N 2.949 121.534 118.600 -0.026 0.000 2.971 136 c HA 0.625 5.195 4.570 -0.000 0.000 0.310 136 c C -0.979 173.116 174.090 0.008 0.000 1.285 136 c CA -0.924 55.390 56.329 -0.025 0.000 1.593 136 c CB 1.478 43.951 42.510 -0.061 0.000 2.076 136 c HN 0.849 nan 8.230 nan 0.000 0.472 137 L N 2.385 123.620 121.223 0.020 0.000 2.325 137 L HA 0.752 5.092 4.340 -0.000 0.000 0.281 137 L C -0.969 175.917 176.870 0.025 0.000 1.004 137 L CA -0.026 54.842 54.840 0.046 0.000 0.823 137 L CB 0.597 42.706 42.059 0.083 0.000 1.236 137 L HN 0.601 nan 8.230 nan 0.000 0.415 138 I N 4.177 124.747 120.570 0.000 0.000 2.441 138 I HA 0.685 4.855 4.170 -0.000 0.000 0.295 138 I C -0.230 175.862 176.117 -0.041 0.000 0.994 138 I CA -0.260 61.034 61.300 -0.009 0.000 1.144 138 I CB 1.996 39.988 38.000 -0.013 0.000 1.314 138 I HN 0.738 nan 8.210 nan 0.000 0.445 139 S N 3.209 118.879 115.700 -0.051 0.000 2.588 139 S HA 1.012 5.481 4.470 -0.000 0.000 0.275 139 S C -0.535 173.966 174.600 -0.165 0.000 1.130 139 S CA -0.673 57.428 58.200 -0.165 0.000 0.855 139 S CB 2.398 65.454 63.200 -0.240 0.000 1.116 139 S HN 1.133 nan 8.310 nan 0.000 0.472 140 G N -0.308 108.313 108.800 -0.299 0.000 2.313 140 G HA2 0.389 4.349 3.960 -0.000 0.000 0.296 140 G HA3 0.389 4.349 3.960 -0.000 0.000 0.296 140 G C -1.442 173.265 174.900 -0.322 0.000 1.356 140 G CA -0.772 44.184 45.100 -0.241 0.000 0.833 140 G HN 0.644 nan 8.290 nan 0.000 0.552 141 W N 1.200 122.455 121.300 -0.075 0.000 3.102 141 W HA 0.389 5.049 4.660 -0.001 0.000 0.401 141 W C 1.093 177.606 176.519 -0.009 0.000 1.070 141 W CA -0.108 57.157 57.345 -0.134 0.000 1.921 141 W CB 0.862 30.077 29.460 -0.409 0.000 1.118 141 W HN 0.809 nan 8.180 nan 0.000 0.647 142 G N 1.261 110.184 108.800 0.205 0.000 2.653 142 G HA2 -0.078 3.882 3.960 -0.000 0.000 0.265 142 G HA3 -0.078 3.882 3.960 -0.000 0.000 0.265 142 G C 0.034 174.819 174.900 -0.193 0.000 1.237 142 G CA -0.369 44.816 45.100 0.141 0.000 0.946 142 G HN -0.013 nan 8.290 nan 0.000 0.522 143 N N -1.035 117.365 118.700 -0.500 0.000 2.353 143 N HA 0.009 4.749 4.740 -0.000 0.000 0.248 143 N C 1.455 176.802 175.510 -0.272 0.000 1.240 143 N CA 0.874 53.523 53.050 -0.669 0.000 0.862 143 N CB 0.840 39.027 38.487 -0.500 0.000 1.086 143 N HN 0.463 nan 8.380 nan 0.000 0.453 144 T N -1.182 113.240 114.554 -0.220 0.000 3.054 144 T HA 0.256 4.606 4.350 -0.000 0.000 0.255 144 T C -0.042 174.619 174.700 -0.064 0.000 1.035 144 T CA -0.068 61.970 62.100 -0.104 0.000 0.941 144 T CB 0.129 68.953 68.868 -0.073 0.000 1.026 144 T HN 0.247 nan 8.240 nan 0.000 0.533 145 K N 1.453 121.811 120.400 -0.071 0.000 2.318 145 K HA 0.540 4.859 4.320 -0.000 0.000 0.249 145 K C 0.799 177.389 176.600 -0.017 0.000 0.942 145 K CA -0.496 55.772 56.287 -0.031 0.000 0.808 145 K CB 1.926 34.415 32.500 -0.018 0.000 1.189 145 K HN 0.146 nan 8.250 nan 0.000 0.428 146 S N -0.431 115.270 115.700 0.001 0.000 2.406 146 S HA -0.032 4.438 4.470 -0.000 0.000 0.224 146 S C 1.455 176.068 174.600 0.020 0.000 1.030 146 S CA 0.694 58.902 58.200 0.014 0.000 0.958 146 S CB 0.060 63.272 63.200 0.020 0.000 0.811 146 S HN 0.468 nan 8.310 nan 0.000 0.489 147 S N 0.934 116.645 115.700 0.018 0.000 2.566 147 S HA 0.427 4.897 4.470 -0.000 0.000 0.234 147 S C 1.282 175.897 174.600 0.025 0.000 1.075 147 S CA 0.172 58.385 58.200 0.022 0.000 0.926 147 S CB -0.244 62.968 63.200 0.020 0.000 0.811 147 S HN 0.686 nan 8.310 nan 0.000 0.518 148 G N 0.903 109.715 108.800 0.020 0.000 2.525 148 G HA2 0.504 4.464 3.960 -0.000 0.000 0.287 148 G HA3 0.504 4.464 3.960 -0.000 0.000 0.287 148 G C -0.915 174.001 174.900 0.027 0.000 1.350 148 G CA -0.158 44.958 45.100 0.026 0.000 1.039 148 G HN 0.240 nan 8.290 nan 0.000 0.513 149 T N -0.395 114.186 114.554 0.045 0.000 2.879 149 T HA 0.586 4.936 4.350 -0.000 0.000 0.290 149 T C -0.795 173.949 174.700 0.073 0.000 0.993 149 T CA -0.305 61.836 62.100 0.069 0.000 0.975 149 T CB 1.478 70.443 68.868 0.161 0.000 0.981 149 T HN 0.653 nan 8.240 nan 0.000 0.439 150 S N 2.689 118.392 115.700 0.006 0.000 2.652 150 S HA 0.506 4.976 4.470 -0.000 0.000 0.273 150 S C -1.890 172.685 174.600 -0.041 0.000 1.172 150 S CA -0.622 57.611 58.200 0.054 0.000 1.009 150 S CB 0.411 63.626 63.200 0.025 0.000 1.094 150 S HN 0.539 nan 8.310 nan 0.000 0.471 151 Y N 4.894 125.227 120.300 0.055 0.000 2.326 151 Y HA 0.488 5.038 4.550 -0.001 0.000 0.337 151 Y C -1.639 174.303 175.900 0.070 0.000 1.023 151 Y CA -1.616 56.527 58.100 0.071 0.000 1.143 151 Y CB 1.022 39.529 38.460 0.077 0.000 1.183 151 Y HN 0.497 nan 8.280 nan 0.000 0.485 152 P HA 0.121 nan 4.420 nan 0.000 0.277 152 P C -0.403 177.026 177.300 0.215 0.000 1.240 152 P CA -0.213 62.977 63.100 0.150 0.000 0.798 152 P CB 1.623 33.379 31.700 0.093 0.000 0.979 153 D N -0.276 120.227 120.400 0.171 0.000 2.305 153 D HA 0.024 4.664 4.640 -0.000 0.000 0.206 153 D C 0.829 177.296 176.300 0.278 0.000 0.974 153 D CA 0.769 54.863 54.000 0.157 0.000 0.871 153 D CB 0.288 41.142 40.800 0.089 0.000 0.947 153 D HN 0.270 nan 8.370 nan 0.000 0.516 154 V N -0.730 119.346 119.914 0.270 0.000 2.975 154 V HA 0.466 4.586 4.120 -0.000 0.000 0.318 154 V C -0.061 176.069 176.094 0.061 0.000 1.077 154 V CA -1.315 61.139 62.300 0.256 0.000 1.000 154 V CB 1.984 33.869 31.823 0.103 0.000 1.066 154 V HN -0.150 nan 8.190 nan 0.000 0.452 155 L N 3.013 124.118 121.223 -0.197 0.000 2.410 155 L HA 0.435 4.774 4.340 -0.000 0.000 0.273 155 L C 0.187 176.779 176.870 -0.464 0.000 1.152 155 L CA 0.564 54.950 54.840 -0.756 0.000 0.855 155 L CB 0.076 41.636 42.059 -0.832 0.000 1.129 155 L HN 0.721 nan 8.230 nan 0.000 0.463 156 K N 4.045 124.161 120.400 -0.474 0.000 2.156 156 K HA 0.521 4.840 4.320 -0.000 0.000 0.254 156 K C -1.099 175.248 176.600 -0.422 0.000 0.950 156 K CA -0.452 55.617 56.287 -0.363 0.000 0.849 156 K CB 1.718 34.078 32.500 -0.233 0.000 1.100 156 K HN 0.604 nan 8.250 nan 0.000 0.434 157 c N 1.800 120.060 118.600 -0.567 0.000 2.707 157 c HA 0.690 5.260 4.570 -0.000 0.000 0.313 157 c C -0.982 172.825 174.090 -0.471 0.000 1.209 157 c CA -0.817 55.149 56.329 -0.604 0.000 1.635 157 c CB 1.360 43.297 42.510 -0.954 0.000 2.206 157 c HN 0.766 nan 8.230 nan 0.000 0.485 158 L N 2.496 123.632 121.223 -0.145 0.000 2.493 158 L HA 0.525 4.865 4.340 -0.000 0.000 0.265 158 L C -1.024 175.938 176.870 0.153 0.000 0.954 158 L CA -0.172 54.721 54.840 0.087 0.000 0.844 158 L CB 1.214 43.323 42.059 0.084 0.000 1.302 158 L HN 0.635 nan 8.230 nan 0.000 0.405 159 K N 4.015 124.561 120.400 0.244 0.000 2.201 159 K HA 0.870 5.190 4.320 -0.000 0.000 0.278 159 K C -0.900 175.815 176.600 0.191 0.000 1.027 159 K CA -0.322 56.072 56.287 0.178 0.000 0.909 159 K CB 1.603 34.203 32.500 0.166 0.000 1.062 159 K HN 0.715 nan 8.250 nan 0.000 0.465 160 A N 4.129 126.997 122.820 0.080 0.000 2.547 160 A HA 0.554 4.874 4.320 -0.000 0.000 0.297 160 A C -2.811 174.702 177.584 -0.118 0.000 1.056 160 A CA -1.540 50.472 52.037 -0.041 0.000 0.688 160 A CB 1.399 20.361 19.000 -0.063 0.000 1.282 160 A HN 0.449 nan 8.150 nan 0.000 0.400 161 P HA 0.448 nan 4.420 nan 0.000 0.282 161 P C -0.445 176.781 177.300 -0.123 0.000 1.249 161 P CA -0.217 62.797 63.100 -0.143 0.000 0.806 161 P CB 0.747 32.366 31.700 -0.135 0.000 0.984 162 I N 2.362 122.876 120.570 -0.093 0.000 2.618 162 I HA 0.029 4.198 4.170 -0.000 0.000 0.284 162 I C 0.968 177.061 176.117 -0.039 0.000 1.146 162 I CA 0.036 61.300 61.300 -0.060 0.000 1.425 162 I CB -0.105 37.773 38.000 -0.203 0.000 1.383 162 I HN 0.119 nan 8.210 nan 0.000 0.562 163 L N 5.308 126.546 121.223 0.026 0.000 2.399 163 L HA 0.326 4.666 4.340 -0.000 0.000 0.265 163 L C 0.712 177.598 176.870 0.027 0.000 1.089 163 L CA -0.682 54.168 54.840 0.017 0.000 0.802 163 L CB 1.286 43.367 42.059 0.037 0.000 1.180 163 L HN 0.688 nan 8.230 nan 0.000 0.454 164 S N -1.073 114.636 115.700 0.015 0.000 2.573 164 S HA 0.001 4.471 4.470 -0.000 0.000 0.277 164 S C 0.542 175.167 174.600 0.041 0.000 1.346 164 S CA -0.661 57.549 58.200 0.017 0.000 1.034 164 S CB 0.897 64.103 63.200 0.010 0.000 0.879 164 S HN 0.601 nan 8.310 nan 0.000 0.528 165 D N 1.507 121.932 120.400 0.043 0.000 2.264 165 D HA -0.055 4.585 4.640 -0.000 0.000 0.208 165 D C 1.774 178.108 176.300 0.056 0.000 0.966 165 D CA 1.136 55.173 54.000 0.062 0.000 0.864 165 D CB -0.079 40.756 40.800 0.058 0.000 0.933 165 D HN 0.689 nan 8.370 nan 0.000 0.499 166 S N 0.503 116.227 115.700 0.039 0.000 2.355 166 S HA -0.140 4.330 4.470 -0.000 0.000 0.222 166 S C 2.264 176.885 174.600 0.035 0.000 1.031 166 S CA 1.245 59.465 58.200 0.034 0.000 0.993 166 S CB -0.277 62.936 63.200 0.022 0.000 0.859 166 S HN 0.290 nan 8.310 nan 0.000 0.453 167 S N 1.066 116.784 115.700 0.031 0.000 2.383 167 S HA -0.110 4.359 4.470 -0.000 0.000 0.227 167 S C 2.070 176.693 174.600 0.039 0.000 1.026 167 S CA 0.794 59.009 58.200 0.025 0.000 0.981 167 S CB -1.215 61.995 63.200 0.018 0.000 0.818 167 S HN 0.595 nan 8.310 nan 0.000 0.472 168 c N 2.123 120.764 118.600 0.068 0.000 2.413 168 c HA 0.007 4.576 4.570 -0.000 0.000 0.276 168 c C 2.733 176.906 174.090 0.139 0.000 1.236 168 c CA 1.316 57.712 56.329 0.112 0.000 1.735 168 c CB -1.190 41.390 42.510 0.118 0.000 2.031 168 c HN 0.642 nan 8.230 nan 0.000 0.474 169 K N 0.382 120.846 120.400 0.107 0.000 2.155 169 K HA -0.064 4.256 4.320 -0.000 0.000 0.203 169 K C 2.255 178.904 176.600 0.082 0.000 1.052 169 K CA 1.606 57.960 56.287 0.110 0.000 0.948 169 K CB -0.130 32.420 32.500 0.084 0.000 0.728 169 K HN 0.453 nan 8.250 nan 0.000 0.448 170 S N 0.791 116.518 115.700 0.045 0.000 2.382 170 S HA -0.167 4.303 4.470 -0.000 0.000 0.228 170 S C 2.056 176.640 174.600 -0.026 0.000 1.027 170 S CA 1.305 59.513 58.200 0.013 0.000 0.991 170 S CB -0.185 63.016 63.200 0.002 0.000 0.823 170 S HN 0.438 nan 8.310 nan 0.000 0.469 171 A N -0.004 122.778 122.820 -0.062 0.000 1.929 171 A HA 0.060 4.379 4.320 -0.000 0.000 0.216 171 A C 0.484 177.839 177.584 -0.382 0.000 1.176 171 A CA 0.924 52.809 52.037 -0.253 0.000 0.628 171 A CB -0.289 18.518 19.000 -0.322 0.000 0.816 171 A HN 0.528 nan 8.150 nan 0.000 0.444 172 Y N -0.422 119.902 120.300 0.039 0.000 2.562 172 Y HA 0.339 4.888 4.550 -0.002 0.000 0.363 172 Y C -2.702 173.256 175.900 0.097 0.000 0.991 172 Y CA -3.281 54.874 58.100 0.091 0.000 1.121 172 Y CB 0.303 38.837 38.460 0.124 0.000 1.159 172 Y HN 0.112 nan 8.280 nan 0.000 0.651 173 P HA 0.059 nan 4.420 nan 0.000 0.260 173 P C 1.001 178.379 177.300 0.129 0.000 1.185 173 P CA 1.510 64.680 63.100 0.117 0.000 0.763 173 P CB 0.582 32.324 31.700 0.070 0.000 0.776 174 G N 3.169 112.035 108.800 0.109 0.000 2.148 174 G HA2 -0.308 3.651 3.960 -0.000 0.000 0.254 174 G HA3 -0.308 3.651 3.960 -0.000 0.000 0.254 174 G C 0.640 175.598 174.900 0.098 0.000 0.981 174 G CA 0.257 45.408 45.100 0.085 0.000 0.670 174 G HN 0.569 nan 8.290 nan 0.000 0.528 175 Q N -1.087 118.811 119.800 0.163 0.000 2.211 175 Q HA 0.359 4.699 4.340 -0.000 0.000 0.242 175 Q C 0.598 176.739 176.000 0.235 0.000 0.825 175 Q CA -0.194 55.720 55.803 0.185 0.000 0.951 175 Q CB 1.140 30.060 28.738 0.304 0.000 1.130 175 Q HN 0.481 nan 8.270 nan 0.000 0.496 176 I N 2.476 123.170 120.570 0.207 0.000 2.315 176 I HA 0.181 4.351 4.170 -0.000 0.000 0.291 176 I C 0.805 176.998 176.117 0.126 0.000 1.006 176 I CA 0.042 61.450 61.300 0.180 0.000 1.265 176 I CB 0.813 38.903 38.000 0.151 0.000 1.387 176 I HN 0.072 nan 8.210 nan 0.000 0.475 177 T N 1.391 116.018 114.554 0.121 0.000 2.910 177 T HA 0.270 4.620 4.350 -0.000 0.000 0.279 177 T C 1.247 175.998 174.700 0.085 0.000 0.989 177 T CA -0.157 61.994 62.100 0.085 0.000 0.968 177 T CB 1.221 70.132 68.868 0.072 0.000 1.135 177 T HN 0.565 nan 8.240 nan 0.000 0.562 178 S N 0.264 115.999 115.700 0.059 0.000 2.469 178 S HA -0.073 4.396 4.470 -0.000 0.000 0.238 178 S C 1.100 175.737 174.600 0.062 0.000 0.998 178 S CA 0.350 58.580 58.200 0.050 0.000 0.957 178 S CB -0.646 62.564 63.200 0.017 0.000 0.764 178 S HN 0.709 nan 8.310 nan 0.000 0.514 179 N N 0.895 119.645 118.700 0.083 0.000 2.276 179 N HA 0.380 5.120 4.740 -0.000 0.000 0.212 179 N C -0.480 175.147 175.510 0.196 0.000 1.127 179 N CA 0.256 53.383 53.050 0.128 0.000 0.834 179 N CB 0.195 38.778 38.487 0.160 0.000 1.014 179 N HN 0.523 nan 8.380 nan 0.000 0.491 180 M N 0.312 120.017 119.600 0.175 0.000 2.501 180 M HA 0.425 4.905 4.480 -0.000 0.000 0.293 180 M C -1.383 175.046 176.300 0.214 0.000 1.192 180 M CA -0.975 54.409 55.300 0.140 0.000 0.886 180 M CB 2.588 35.252 32.600 0.108 0.000 1.710 180 M HN -0.032 nan 8.290 nan 0.000 0.457 181 F N -0.528 119.466 119.950 0.075 0.000 2.626 181 F HA 0.846 5.373 4.527 -0.001 0.000 0.311 181 F C -1.456 174.392 175.800 0.080 0.000 1.088 181 F CA -1.197 56.842 58.000 0.065 0.000 0.949 181 F CB 0.861 39.901 39.000 0.066 0.000 1.322 181 F HN 0.466 nan 8.300 nan 0.000 0.461 182 c N 2.198 120.986 118.600 0.314 0.000 2.366 182 c HA 0.915 5.485 4.570 -0.000 0.000 0.345 182 c C 0.043 174.353 174.090 0.368 0.000 1.209 182 c CA -0.078 56.381 56.329 0.215 0.000 2.050 182 c CB 0.478 43.066 42.510 0.130 0.000 2.359 182 c HN 1.031 nan 8.230 nan 0.000 0.527 183 A N 2.732 125.753 122.820 0.335 0.000 2.530 183 A HA 0.643 4.963 4.320 -0.000 0.000 0.279 183 A C -1.459 176.182 177.584 0.095 0.000 1.109 183 A CA -0.352 51.791 52.037 0.178 0.000 0.763 183 A CB 0.276 19.320 19.000 0.075 0.000 1.257 183 A HN 0.785 nan 8.150 nan 0.000 0.424 184 Y N 2.428 122.762 120.300 0.057 0.000 2.326 184 Y HA 0.344 4.894 4.550 0.000 0.000 0.337 184 Y C 1.265 177.180 175.900 0.026 0.000 1.023 184 Y CA -0.550 57.572 58.100 0.037 0.000 1.143 184 Y CB 1.361 39.840 38.460 0.031 0.000 1.183 184 Y HN 0.623 nan 8.280 nan 0.000 0.485 185 L N 1.839 123.139 121.223 0.130 0.000 2.376 185 L HA -0.098 4.242 4.340 -0.000 0.000 0.219 185 L C 1.044 177.957 176.870 0.072 0.000 1.133 185 L CA 1.006 55.887 54.840 0.070 0.000 0.816 185 L CB -0.128 41.952 42.059 0.035 0.000 0.933 185 L HN 0.720 nan 8.230 nan 0.000 0.449 186 E N 0.297 120.561 120.200 0.106 0.000 2.427 186 E HA 0.136 4.486 4.350 -0.000 0.000 0.196 186 E C 0.857 177.491 176.600 0.057 0.000 1.028 186 E CA 0.498 56.938 56.400 0.066 0.000 0.864 186 E CB 0.029 29.761 29.700 0.053 0.000 0.813 186 E HN 0.352 nan 8.360 nan 0.000 0.514 187 G N 1.884 110.740 108.800 0.092 0.000 3.445 187 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.680 187 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.680 187 G C -0.925 174.006 174.900 0.050 0.000 0.972 187 G CA -0.390 44.755 45.100 0.074 0.000 0.798 187 G HN 0.152 nan 8.290 nan 0.000 0.461 188 K N 0.495 120.928 120.400 0.054 0.000 7.156 188 K HA -0.001 4.319 4.320 -0.000 0.000 0.723 188 K C -0.438 176.285 176.600 0.204 0.000 2.501 188 K CA 1.462 57.810 56.287 0.101 0.000 1.807 188 K CB -0.125 32.394 32.500 0.031 0.000 1.947 188 K HN 1.078 nan 8.250 nan 0.000 0.300 189 D N 0.119 120.608 120.400 0.148 0.000 2.728 189 D HA 0.235 4.875 4.640 -0.000 0.000 0.249 189 D C -0.859 175.511 176.300 0.116 0.000 1.225 189 D CA 0.129 54.218 54.000 0.148 0.000 0.748 189 D CB 1.368 42.238 40.800 0.116 0.000 1.326 189 D HN 0.344 nan 8.370 nan 0.000 0.426 190 S N -0.044 115.742 115.700 0.143 0.000 2.634 190 S HA 0.717 5.187 4.470 -0.000 0.000 0.261 190 S C 0.223 174.867 174.600 0.074 0.000 1.271 190 S CA -0.382 57.888 58.200 0.116 0.000 0.985 190 S CB 1.355 64.668 63.200 0.188 0.000 0.968 190 S HN 0.708 nan 8.310 nan 0.000 0.568 191 c N -0.533 118.110 118.600 0.070 0.000 3.293 191 c HA 0.439 5.008 4.570 -0.000 0.000 0.362 191 c C -0.972 173.179 174.090 0.102 0.000 1.539 191 c CA -0.545 55.820 56.329 0.061 0.000 1.201 191 c CB 1.151 43.671 42.510 0.017 0.000 1.770 191 c HN 1.000 nan 8.230 nan 0.000 0.440 192 Q N 0.399 120.268 119.800 0.115 0.000 2.286 192 Q HA 0.363 4.703 4.340 -0.000 0.000 0.290 192 Q C 1.073 177.238 176.000 0.274 0.000 1.049 192 Q CA 1.881 57.799 55.803 0.192 0.000 0.923 192 Q CB 0.515 29.372 28.738 0.199 0.000 1.183 192 Q HN 1.588 nan 8.270 nan 0.000 0.383 193 G N 4.251 113.250 108.800 0.331 0.000 2.254 193 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.225 193 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.225 193 G C 0.461 175.611 174.900 0.416 0.000 1.003 193 G CA 0.253 45.621 45.100 0.446 0.000 0.622 193 G HN 0.699 nan 8.290 nan 0.000 0.507 194 D N 1.212 121.777 120.400 0.275 0.000 2.333 194 D HA 0.173 4.813 4.640 -0.000 0.000 0.208 194 D C 1.330 177.746 176.300 0.192 0.000 0.984 194 D CA 0.789 54.921 54.000 0.220 0.000 0.873 194 D CB 0.047 40.937 40.800 0.149 0.000 0.935 194 D HN 0.394 nan 8.370 nan 0.000 0.521 195 S N -0.260 115.558 115.700 0.195 0.000 2.593 195 S HA 0.265 4.735 4.470 -0.000 0.000 0.300 195 S C 1.579 176.196 174.600 0.029 0.000 1.267 195 S CA 0.753 59.051 58.200 0.162 0.000 1.065 195 S CB 0.841 64.217 63.200 0.294 0.000 0.807 195 S HN 0.474 nan 8.310 nan 0.000 0.499 196 G N 2.116 110.910 108.800 -0.010 0.000 2.225 196 G HA2 -0.183 3.776 3.960 -0.000 0.000 0.254 196 G HA3 -0.183 3.776 3.960 -0.000 0.000 0.254 196 G C 0.412 175.340 174.900 0.046 0.000 0.988 196 G CA -0.037 45.039 45.100 -0.041 0.000 0.625 196 G HN 1.127 nan 8.290 nan 0.000 0.527 197 G N 0.403 109.261 108.800 0.098 0.000 2.588 197 G HA2 0.671 4.630 3.960 -0.000 0.000 0.281 197 G HA3 0.671 4.630 3.960 -0.000 0.000 0.281 197 G C -2.308 172.676 174.900 0.140 0.000 1.236 197 G CA -0.497 44.679 45.100 0.126 0.000 0.969 197 G HN 0.304 nan 8.290 nan 0.000 0.504 198 P HA 0.348 nan 4.420 nan 0.000 0.288 198 P C -0.815 176.551 177.300 0.110 0.000 1.267 198 P CA -0.435 62.762 63.100 0.161 0.000 0.815 198 P CB 1.888 33.767 31.700 0.299 0.000 0.989 199 V N 4.091 124.047 119.914 0.070 0.000 2.326 199 V HA 0.230 4.349 4.120 -0.000 0.000 0.281 199 V C 0.221 176.325 176.094 0.017 0.000 1.015 199 V CA -0.668 61.634 62.300 0.004 0.000 0.823 199 V CB 1.734 33.512 31.823 -0.075 0.000 1.009 199 V HN 0.266 nan 8.190 nan 0.000 0.436 200 V N 4.302 124.217 119.914 0.002 0.000 2.417 200 V HA 0.510 4.630 4.120 -0.000 0.000 0.291 200 V C -0.237 175.838 176.094 -0.032 0.000 1.024 200 V CA -0.275 61.998 62.300 -0.044 0.000 0.861 200 V CB 1.616 33.392 31.823 -0.078 0.000 0.985 200 V HN 1.005 nan 8.190 nan 0.000 0.436 201 c N 2.592 121.161 118.600 -0.052 0.000 2.481 201 c HA 0.577 5.146 4.570 -0.000 0.000 0.324 201 c C 0.760 174.818 174.090 -0.054 0.000 1.170 201 c CA -0.884 55.412 56.329 -0.054 0.000 1.361 201 c CB 0.636 43.095 42.510 -0.085 0.000 1.977 201 c HN 0.989 nan 8.230 nan 0.000 0.459 202 S N 1.095 116.771 115.700 -0.039 0.000 3.641 202 S HA -0.091 4.379 4.470 -0.000 0.000 0.346 202 S C 1.208 175.786 174.600 -0.036 0.000 1.074 202 S CA 1.667 59.847 58.200 -0.035 0.000 1.026 202 S CB -1.519 61.656 63.200 -0.042 0.000 0.908 202 S HN 2.595 nan 8.310 nan 0.000 0.479 203 G N -0.873 107.905 108.800 -0.038 0.000 2.162 203 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.260 203 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.260 203 G C 0.019 174.868 174.900 -0.085 0.000 0.976 203 G CA 0.956 46.027 45.100 -0.048 0.000 0.655 203 G HN 0.573 nan 8.290 nan 0.000 0.533 210 Q N 2.361 122.186 119.800 0.041 0.000 2.392 210 Q HA 0.513 4.852 4.340 -0.000 0.000 0.219 210 Q C 0.573 176.756 176.000 0.305 0.000 0.895 210 Q CA 0.848 56.708 55.803 0.095 0.000 0.929 210 Q CB 1.741 30.462 28.738 -0.029 0.000 1.077 210 Q HN 0.776 nan 8.270 nan 0.000 0.532 211 G N 0.121 109.099 108.800 0.296 0.000 2.690 211 G HA2 0.671 4.631 3.960 -0.000 0.000 0.291 211 G HA3 0.671 4.631 3.960 -0.000 0.000 0.291 211 G C -1.399 173.616 174.900 0.192 0.000 1.403 211 G CA -0.560 44.744 45.100 0.341 0.000 0.864 211 G HN 0.016 nan 8.290 nan 0.000 0.480 212 I N 0.722 121.400 120.570 0.180 0.000 2.466 212 I HA 0.241 4.411 4.170 -0.000 0.000 0.289 212 I C 0.047 176.298 176.117 0.222 0.000 1.026 212 I CA -1.051 60.347 61.300 0.162 0.000 1.078 212 I CB 2.398 40.452 38.000 0.090 0.000 1.249 212 I HN 0.171 nan 8.210 nan 0.000 0.429 213 V N 5.225 125.296 119.914 0.262 0.000 2.486 213 V HA -0.068 4.052 4.120 -0.000 0.000 0.290 213 V C 0.883 177.029 176.094 0.087 0.000 0.991 213 V CA 0.842 63.263 62.300 0.201 0.000 1.142 213 V CB 0.428 32.378 31.823 0.212 0.000 0.926 213 V HN 0.983 nan 8.190 nan 0.000 0.472 214 S N 5.309 120.970 115.700 -0.064 0.000 3.142 214 S HA 0.351 4.821 4.470 -0.000 0.000 0.223 214 S C 0.060 174.795 174.600 0.225 0.000 0.939 214 S CA 0.084 58.386 58.200 0.170 0.000 0.826 214 S CB 0.549 63.836 63.200 0.144 0.000 0.823 214 S HN 0.889 nan 8.310 nan 0.000 0.612 215 W N -0.041 121.106 121.300 -0.254 0.000 2.923 215 W HA 0.633 5.292 4.660 -0.001 0.000 0.373 215 W C -0.576 175.773 176.519 -0.284 0.000 1.205 215 W CA -0.470 56.727 57.345 -0.246 0.000 1.180 215 W CB 0.363 29.675 29.460 -0.246 0.000 1.477 215 W HN 0.617 nan 8.180 nan 0.000 0.581 216 G N 0.392 109.263 108.800 0.117 0.000 2.368 216 G HA2 0.431 4.391 3.960 -0.000 0.000 0.293 216 G HA3 0.431 4.391 3.960 -0.000 0.000 0.293 216 G C -1.793 173.264 174.900 0.262 0.000 1.467 216 G CA -0.675 44.396 45.100 -0.048 0.000 0.804 216 G HN 0.524 nan 8.290 nan 0.000 0.535 220 c N 1.031 119.668 118.600 0.062 0.000 3.370 220 c HA 0.806 5.376 4.570 -0.000 0.000 0.190 220 c C -0.490 173.631 174.090 0.052 0.000 1.647 220 c CA -0.660 55.703 56.329 0.055 0.000 1.277 220 c CB -0.842 41.694 42.510 0.043 0.000 2.037 220 c HN 0.624 nan 8.230 nan 0.000 0.537 221 Q N 0.304 120.133 119.800 0.048 0.000 2.938 221 Q HA 0.084 4.424 4.340 -0.000 0.000 0.230 221 Q C -1.107 174.909 176.000 0.026 0.000 1.008 221 Q CA -0.420 55.403 55.803 0.033 0.000 0.925 221 Q CB 0.929 29.686 28.738 0.031 0.000 2.116 221 Q HN 0.631 nan 8.270 nan 0.000 0.515 222 K N 1.298 121.708 120.400 0.016 0.000 2.451 222 K HA 0.106 4.426 4.320 -0.000 0.000 0.280 222 K C 0.062 176.652 176.600 -0.017 0.000 1.020 222 K CA 1.277 57.569 56.287 0.010 0.000 1.008 222 K CB -0.066 32.438 32.500 0.007 0.000 0.917 222 K HN 0.679 nan 8.250 nan 0.000 0.478 223 N N 1.905 120.593 118.700 -0.022 0.000 2.828 223 N HA -0.165 4.575 4.740 -0.000 0.000 0.248 223 N C -1.194 174.222 175.510 -0.155 0.000 1.044 223 N CA 0.728 53.736 53.050 -0.070 0.000 0.851 223 N CB -0.328 38.115 38.487 -0.073 0.000 1.136 223 N HN 0.518 nan 8.380 nan 0.000 0.572 224 K N 0.324 120.659 120.400 -0.107 0.000 2.679 224 K HA 0.293 4.613 4.320 -0.000 0.000 0.188 224 K C -2.433 174.188 176.600 0.035 0.000 1.055 224 K CA -1.315 54.883 56.287 -0.147 0.000 1.006 224 K CB 1.271 33.737 32.500 -0.056 0.000 1.317 224 K HN 0.163 nan 8.250 nan 0.000 0.584 225 P HA 0.048 nan 4.420 nan 0.000 0.274 225 P C 0.405 177.743 177.300 0.063 0.000 1.260 225 P CA -0.232 62.925 63.100 0.094 0.000 0.793 225 P CB 0.737 32.486 31.700 0.081 0.000 1.048 226 G N -0.455 108.359 108.800 0.024 0.000 2.442 226 G HA2 0.406 4.365 3.960 -0.000 0.000 0.249 226 G HA3 0.406 4.365 3.960 -0.000 0.000 0.249 226 G C -0.500 174.072 174.900 -0.547 0.000 1.263 226 G CA -0.335 44.618 45.100 -0.244 0.000 0.846 226 G HN 0.322 nan 8.290 nan 0.000 0.555 227 V N 2.385 121.652 119.914 -1.080 0.000 2.459 227 V HA 0.491 4.611 4.120 -0.000 0.000 0.295 227 V C -0.917 174.422 176.094 -1.258 0.000 1.029 227 V CA -0.661 60.949 62.300 -1.151 0.000 0.874 227 V CB 0.998 31.742 31.823 -1.799 0.000 0.985 227 V HN 0.644 nan 8.190 nan 0.000 0.438 228 Y N 0.636 120.535 120.300 -0.669 0.000 2.477 228 Y HA 0.465 5.015 4.550 -0.000 0.000 0.347 228 Y C 0.734 176.333 175.900 -0.501 0.000 0.981 228 Y CA -0.852 56.843 58.100 -0.676 0.000 1.033 228 Y CB 1.970 39.714 38.460 -1.193 0.000 1.245 228 Y HN 0.558 nan 8.280 nan 0.000 0.455 229 T N 2.745 117.258 114.554 -0.069 0.000 2.888 229 T HA 0.039 4.389 4.350 -0.000 0.000 0.301 229 T C 0.084 174.911 174.700 0.212 0.000 1.001 229 T CA -0.339 61.810 62.100 0.082 0.000 1.147 229 T CB 0.148 69.053 68.868 0.061 0.000 0.931 229 T HN 0.384 nan 8.240 nan 0.000 0.541 230 K N 3.838 124.456 120.400 0.363 0.000 2.183 230 K HA 0.220 4.540 4.320 -0.000 0.000 0.272 230 K C 1.031 177.892 176.600 0.434 0.000 1.113 230 K CA -0.329 56.246 56.287 0.481 0.000 0.949 230 K CB -0.109 32.619 32.500 0.380 0.000 1.365 230 K HN 0.390 nan 8.250 nan 0.000 0.420 231 V N 3.058 123.213 119.914 0.402 0.000 2.469 231 V HA -0.341 3.779 4.120 -0.000 0.000 0.251 231 V C 2.278 178.544 176.094 0.286 0.000 1.064 231 V CA 1.870 64.399 62.300 0.381 0.000 1.066 231 V CB -0.900 31.071 31.823 0.246 0.000 0.667 231 V HN 0.990 nan 8.190 nan 0.000 0.461 232 c N 0.308 119.006 118.600 0.163 0.000 2.419 232 c HA -0.078 4.491 4.570 -0.000 0.000 0.283 232 c C 2.214 176.313 174.090 0.014 0.000 1.373 232 c CA 0.580 56.953 56.329 0.072 0.000 1.781 232 c CB -1.700 40.824 42.510 0.023 0.000 1.886 232 c HN 0.570 nan 8.230 nan 0.000 0.520 233 N N -0.051 118.606 118.700 -0.072 0.000 2.515 233 N HA 0.044 4.784 4.740 -0.000 0.000 0.185 233 N C 0.657 175.916 175.510 -0.418 0.000 1.109 233 N CA 0.940 53.805 53.050 -0.309 0.000 0.903 233 N CB -0.336 37.830 38.487 -0.536 0.000 0.969 233 N HN 0.750 nan 8.380 nan 0.000 0.450 234 Y N -1.260 119.120 120.300 0.133 0.000 2.500 234 Y HA 0.271 4.820 4.550 -0.001 0.000 0.246 234 Y C 1.761 177.816 175.900 0.259 0.000 1.146 234 Y CA -0.285 57.959 58.100 0.240 0.000 1.230 234 Y CB 0.228 38.857 38.460 0.282 0.000 1.214 234 Y HN -0.202 nan 8.280 nan 0.000 0.526 235 V N -0.876 119.176 119.914 0.230 0.000 2.407 235 V HA -0.267 3.853 4.120 -0.000 0.000 0.248 235 V C 2.078 178.237 176.094 0.108 0.000 1.055 235 V CA 2.392 64.779 62.300 0.146 0.000 1.049 235 V CB -0.556 31.312 31.823 0.075 0.000 0.662 235 V HN 0.346 nan 8.190 nan 0.000 0.455 236 S N -1.344 114.430 115.700 0.124 0.000 2.368 236 S HA -0.231 4.238 4.470 -0.000 0.000 0.224 236 S C 1.507 176.183 174.600 0.126 0.000 1.029 236 S CA 1.680 59.937 58.200 0.096 0.000 0.988 236 S CB -0.439 62.819 63.200 0.096 0.000 0.838 236 S HN 0.813 nan 8.310 nan 0.000 0.462 237 W N 2.472 123.812 121.300 0.067 0.000 2.358 237 W HA -0.034 4.627 4.660 0.002 0.000 0.303 237 W C 1.614 178.140 176.519 0.012 0.000 1.208 237 W CA 0.916 58.303 57.345 0.071 0.000 1.274 237 W CB -0.503 29.078 29.460 0.202 0.000 1.138 237 W HN 0.181 nan 8.180 nan 0.000 0.515 238 I N 0.917 121.401 120.570 -0.143 0.000 2.142 238 I HA -0.341 3.829 4.170 -0.000 0.000 0.240 238 I C 2.383 178.236 176.117 -0.439 0.000 1.078 238 I CA 1.857 62.891 61.300 -0.444 0.000 1.343 238 I CB -0.692 37.231 38.000 -0.129 0.000 1.046 238 I HN -0.070 nan 8.210 nan 0.000 0.405 239 K N 0.416 120.674 120.400 -0.237 0.000 2.057 239 K HA -0.257 4.062 4.320 -0.000 0.000 0.207 239 K C 2.158 178.611 176.600 -0.246 0.000 1.049 239 K CA 1.547 57.703 56.287 -0.217 0.000 0.931 239 K CB -0.267 32.166 32.500 -0.112 0.000 0.714 239 K HN 0.429 nan 8.250 nan 0.000 0.440 240 Q N 0.618 120.286 119.800 -0.221 0.000 2.123 240 Q HA -0.116 4.223 4.340 -0.000 0.000 0.199 240 Q C 1.454 177.290 176.000 -0.273 0.000 0.966 240 Q CA 1.654 57.347 55.803 -0.185 0.000 0.845 240 Q CB -0.013 28.669 28.738 -0.093 0.000 0.907 240 Q HN 0.165 nan 8.270 nan 0.000 0.439 241 T N 2.568 116.841 114.554 -0.468 0.000 2.777 241 T HA -0.070 4.279 4.350 -0.000 0.000 0.266 241 T C 1.880 176.241 174.700 -0.565 0.000 1.040 241 T CA 1.451 63.230 62.100 -0.536 0.000 1.141 241 T CB -0.259 68.084 68.868 -0.875 0.000 0.868 241 T HN 0.594 nan 8.240 nan 0.000 0.444 242 I N -0.291 119.822 120.570 -0.761 0.000 2.928 242 I HA 0.248 4.417 4.170 -0.000 0.000 0.266 242 I C 2.452 178.358 176.117 -0.352 0.000 1.234 242 I CA 0.623 61.366 61.300 -0.929 0.000 1.483 242 I CB -0.506 36.660 38.000 -1.390 0.000 1.097 242 I HN 0.073 nan 8.210 nan 0.000 0.455 243 A N 0.921 123.588 122.820 -0.255 0.000 2.066 243 A HA 0.045 4.365 4.320 -0.000 0.000 0.218 243 A C 2.115 179.666 177.584 -0.055 0.000 1.157 243 A CA 1.354 53.321 52.037 -0.117 0.000 0.670 243 A CB -0.322 18.615 19.000 -0.106 0.000 0.804 243 A HN 0.478 nan 8.150 nan 0.000 0.453 244 S N -0.218 115.443 115.700 -0.064 0.000 2.650 244 S HA 0.248 4.718 4.470 -0.000 0.000 0.240 244 S C 0.154 174.779 174.600 0.041 0.000 1.007 244 S CA -0.610 57.583 58.200 -0.012 0.000 0.984 244 S CB -0.000 63.184 63.200 -0.027 0.000 0.910 244 S HN 0.561 nan 8.310 nan 0.000 0.509 245 N N 0.000 118.763 118.700 0.105 0.000 1.763 245 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 245 N CA 0.000 53.197 53.050 0.244 0.000 0.885 245 N CB 0.000 38.695 38.487 0.346 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667