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 1v2q_1_T DATA FIRST_RESID 16 DATA SEQUENCE IVGGYTcGAN TVPYQVSLNX XSGYHFcGGS LINSQWVVSA AHcYKSGIQV DATA SEQUENCE RLXGEDNINV VEGNEQFISA SKSIVHPSYN SNTLNNDIML IKLKSAASLN DATA SEQUENCE SRVASISLPT XScASXAGTQ cLISGWGNTK SSGTSYPDVL KcLKAPILSD DATA SEQUENCE SScKSASSWI 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 0.000 176.108 176.117 -0.015 0.000 1.063 16 I CA 0.000 61.294 61.300 -0.010 0.000 1.566 16 I CB 0.000 37.965 38.000 -0.058 0.000 1.214 17 V N 3.520 123.439 119.914 0.009 0.000 2.435 17 V HA 0.693 4.816 4.120 0.004 0.000 0.290 17 V C 1.063 177.165 176.094 0.013 0.000 1.030 17 V CA 0.379 62.682 62.300 0.005 0.000 0.881 17 V CB 1.312 33.144 31.823 0.015 0.000 0.983 17 V HN 1.157 nan 8.190 nan 0.000 0.445 18 G N 3.468 112.270 108.800 0.002 0.000 2.198 18 G HA2 -0.140 3.823 3.960 0.004 0.000 0.260 18 G HA3 -0.140 3.823 3.960 0.004 0.000 0.260 18 G C 0.457 175.374 174.900 0.028 0.000 1.025 18 G CA 0.316 45.417 45.100 0.002 0.000 0.769 18 G HN 1.302 nan 8.290 nan 0.000 0.507 19 G N -0.724 108.090 108.800 0.024 0.000 2.782 19 G HA2 0.908 4.871 3.960 0.004 0.000 0.201 19 G HA3 0.908 4.871 3.960 0.004 0.000 0.201 19 G C -0.359 174.609 174.900 0.113 0.000 1.374 19 G CA -0.402 44.718 45.100 0.034 0.000 1.039 19 G HN 1.382 nan 8.290 nan 0.000 0.576 20 Y N -3.305 116.979 120.300 -0.027 0.000 2.625 20 Y HA 0.649 5.199 4.550 0.001 0.000 0.338 20 Y C -0.302 175.575 175.900 -0.038 0.000 1.123 20 Y CA -1.334 56.749 58.100 -0.028 0.000 1.046 20 Y CB 0.629 39.076 38.460 -0.023 0.000 1.299 20 Y HN 0.418 nan 8.280 nan 0.000 0.464 21 T N 1.807 116.410 114.554 0.081 0.000 2.817 21 T HA 0.076 4.429 4.350 0.004 0.000 0.295 21 T C 0.860 175.577 174.700 0.029 0.000 0.958 21 T CA -0.201 61.897 62.100 -0.003 0.000 1.157 21 T CB 0.301 69.194 68.868 0.041 0.000 0.898 21 T HN 0.912 nan 8.240 nan 0.000 0.536 22 c N 2.725 121.251 118.600 -0.123 0.000 2.413 22 c HA 0.334 4.906 4.570 0.004 0.000 0.278 22 c C 1.679 175.783 174.090 0.024 0.000 1.224 22 c CA 0.569 56.851 56.329 -0.078 0.000 1.732 22 c CB -1.562 40.840 42.510 -0.179 0.000 2.050 22 c HN 1.220 nan 8.230 nan 0.000 0.463 23 G N -0.982 107.815 108.800 -0.004 0.000 2.931 23 G HA2 0.465 4.428 3.960 0.004 0.000 0.675 23 G HA3 0.465 4.428 3.960 0.004 0.000 0.675 23 G C -0.531 174.369 174.900 -0.001 0.000 1.339 23 G CA -0.452 44.657 45.100 0.015 0.000 0.866 23 G HN 1.060 nan 8.290 nan 0.000 0.616 24 A N 2.494 125.322 122.820 0.014 0.000 2.583 24 A HA 0.403 4.726 4.320 0.004 0.000 0.249 24 A C 1.564 179.152 177.584 0.008 0.000 1.035 24 A CA 1.309 53.358 52.037 0.021 0.000 0.777 24 A CB -0.232 18.785 19.000 0.028 0.000 0.942 24 A HN 2.017 nan 8.150 nan 0.000 0.516 25 N N 0.855 119.558 118.700 0.004 0.000 2.713 25 N HA -0.216 4.527 4.740 0.004 0.000 0.251 25 N C 0.893 176.381 175.510 -0.038 0.000 1.117 25 N CA 1.711 54.753 53.050 -0.013 0.000 0.770 25 N CB -1.858 36.632 38.487 0.005 0.000 1.137 25 N HN 1.113 nan 8.380 nan 0.000 0.566 26 T N -3.565 110.960 114.554 -0.049 0.000 3.148 26 T HA 0.224 4.576 4.350 0.004 0.000 0.253 26 T C 0.809 175.450 174.700 -0.099 0.000 1.134 26 T CA 0.413 62.487 62.100 -0.044 0.000 1.051 26 T CB 0.307 69.166 68.868 -0.016 0.000 0.959 26 T HN 0.054 nan 8.240 nan 0.000 0.525 27 V N 3.281 123.076 119.914 -0.198 0.000 2.405 27 V HA 0.283 4.406 4.120 0.004 0.000 0.253 27 V C -1.579 174.222 176.094 -0.488 0.000 0.963 27 V CA -1.627 60.406 62.300 -0.445 0.000 1.003 27 V CB 1.166 32.698 31.823 -0.485 0.000 1.251 27 V HN 0.161 nan 8.190 nan 0.000 0.520 28 P HA -0.176 nan 4.420 nan 0.000 0.223 28 P C 0.996 178.250 177.300 -0.076 0.000 1.144 28 P CA 1.425 64.454 63.100 -0.118 0.000 0.783 28 P CB 0.061 31.758 31.700 -0.004 0.000 0.771 29 Y N -1.374 118.952 120.300 0.042 0.000 2.457 29 Y HA 0.411 4.962 4.550 0.003 0.000 0.263 29 Y C 1.143 177.080 175.900 0.062 0.000 1.164 29 Y CA -1.231 56.899 58.100 0.051 0.000 1.274 29 Y CB -1.312 37.174 38.460 0.042 0.000 1.097 29 Y HN -0.140 nan 8.280 nan 0.000 0.523 30 Q N 2.690 122.354 119.800 -0.226 0.000 2.304 30 Q HA 0.443 4.786 4.340 0.004 0.000 0.260 30 Q C -0.476 175.608 176.000 0.139 0.000 0.965 30 Q CA -0.380 55.404 55.803 -0.033 0.000 0.898 30 Q CB 1.361 29.971 28.738 -0.214 0.000 1.196 30 Q HN 0.358 nan 8.270 nan 0.000 0.402 31 V N 0.755 120.797 119.914 0.213 0.000 3.001 31 V HA 0.842 4.964 4.120 0.004 0.000 0.314 31 V C -0.935 175.335 176.094 0.294 0.000 1.099 31 V CA -0.647 61.786 62.300 0.222 0.000 0.989 31 V CB 2.146 34.045 31.823 0.128 0.000 1.040 31 V HN 0.742 nan 8.190 nan 0.000 0.434 32 S N 3.195 118.982 115.700 0.146 0.000 2.478 32 S HA 0.695 5.168 4.470 0.004 0.000 0.312 32 S C -0.707 173.825 174.600 -0.115 0.000 1.094 32 S CA -0.729 57.505 58.200 0.057 0.000 1.081 32 S CB 0.540 63.556 63.200 -0.307 0.000 1.007 32 S HN 0.804 nan 8.310 nan 0.000 0.475 33 L N 5.325 126.369 121.223 -0.298 0.000 2.292 33 L HA 0.522 4.865 4.340 0.004 0.000 0.284 33 L C 0.666 177.179 176.870 -0.595 0.000 1.065 33 L CA -0.613 53.934 54.840 -0.488 0.000 0.806 33 L CB 0.859 42.466 42.059 -0.753 0.000 1.175 33 L HN 0.664 nan 8.230 nan 0.000 0.431 38 G N 0.555 109.201 108.800 -0.256 0.000 2.195 38 G HA2 -0.063 3.900 3.960 0.004 0.000 0.224 38 G HA3 -0.063 3.900 3.960 0.004 0.000 0.224 38 G C -0.187 174.785 174.900 0.119 0.000 0.990 38 G CA 0.667 45.745 45.100 -0.037 0.000 0.639 38 G HN 2.057 nan 8.290 nan 0.000 0.514 39 Y N -2.766 117.516 120.300 -0.031 0.000 2.717 39 Y HA 0.652 5.204 4.550 0.004 0.000 0.345 39 Y C -0.570 175.356 175.900 0.043 0.000 1.187 39 Y CA -1.400 56.689 58.100 -0.018 0.000 1.128 39 Y CB 0.020 38.465 38.460 -0.024 0.000 1.360 39 Y HN 0.478 nan 8.280 nan 0.000 0.467 40 H N 2.506 121.581 119.070 0.008 0.000 2.848 40 H HA 0.389 4.947 4.556 0.004 0.000 0.317 40 H C -0.084 175.310 175.328 0.111 0.000 1.046 40 H CA 0.236 56.227 56.048 -0.094 0.000 1.470 40 H CB 0.577 30.233 29.762 -0.176 0.000 1.483 40 H HN 0.660 nan 8.280 nan 0.000 0.548 41 F N 1.082 120.631 119.950 -0.668 0.000 2.880 41 F HA 0.449 4.979 4.527 0.005 0.000 0.346 41 F C -0.626 174.926 175.800 -0.412 0.000 1.054 41 F CA -0.717 57.064 58.000 -0.366 0.000 1.151 41 F CB -0.020 38.874 39.000 -0.178 0.000 1.066 41 F HN 0.463 nan 8.300 nan 0.000 0.566 42 c N 0.545 118.398 118.600 -1.245 0.000 3.312 42 c HA 0.755 5.327 4.570 0.004 0.000 0.332 42 c C 0.578 174.470 174.090 -0.331 0.000 1.340 42 c CA -0.593 55.360 56.329 -0.627 0.000 1.265 42 c CB 1.164 43.349 42.510 -0.542 0.000 1.563 42 c HN 0.693 nan 8.230 nan 0.000 0.471 43 G N -0.054 108.752 108.800 0.009 0.000 2.531 43 G HA2 0.820 4.783 3.960 0.004 0.000 0.313 43 G HA3 0.820 4.783 3.960 0.004 0.000 0.313 43 G C -0.289 174.649 174.900 0.064 0.000 1.238 43 G CA 0.204 45.410 45.100 0.176 0.000 0.994 43 G HN 1.428 nan 8.290 nan 0.000 0.493 44 G N -1.743 107.128 108.800 0.119 0.000 2.559 44 G HA2 0.531 4.493 3.960 0.004 0.000 0.291 44 G HA3 0.531 4.493 3.960 0.004 0.000 0.291 44 G C -1.401 173.589 174.900 0.150 0.000 1.424 44 G CA -0.314 44.844 45.100 0.097 0.000 0.786 44 G HN 0.847 nan 8.290 nan 0.000 0.485 45 S N -0.639 115.151 115.700 0.151 0.000 2.557 45 S HA 0.504 4.976 4.470 0.004 0.000 0.291 45 S C -0.910 173.792 174.600 0.169 0.000 1.116 45 S CA -0.480 57.838 58.200 0.197 0.000 0.992 45 S CB 1.690 64.989 63.200 0.165 0.000 1.028 45 S HN 0.741 nan 8.310 nan 0.000 0.484 46 L N 5.234 126.573 121.223 0.193 0.000 2.315 46 L HA 0.452 4.795 4.340 0.004 0.000 0.283 46 L C 0.672 177.626 176.870 0.141 0.000 1.089 46 L CA 0.137 55.073 54.840 0.160 0.000 0.833 46 L CB 0.053 42.204 42.059 0.154 0.000 1.170 46 L HN 0.816 nan 8.230 nan 0.000 0.442 47 I N 1.279 121.928 120.570 0.132 0.000 3.645 47 I HA 0.376 4.549 4.170 0.004 0.000 0.300 47 I C -0.036 176.139 176.117 0.096 0.000 1.260 47 I CA -0.081 61.275 61.300 0.094 0.000 1.365 47 I CB -0.173 37.872 38.000 0.075 0.000 1.077 47 I HN 0.703 nan 8.210 nan 0.000 0.439 48 N N -0.441 118.342 118.700 0.137 0.000 3.227 48 N HA 0.045 4.788 4.740 0.004 0.000 0.241 48 N C 0.449 176.041 175.510 0.136 0.000 1.480 48 N CA -0.075 53.053 53.050 0.130 0.000 0.886 48 N CB 0.721 39.288 38.487 0.133 0.000 1.406 48 N HN -0.078 nan 8.380 nan 0.000 0.514 49 S N -1.125 114.639 115.700 0.106 0.000 2.461 49 S HA -0.292 4.181 4.470 0.004 0.000 0.249 49 S C 0.913 175.546 174.600 0.054 0.000 1.012 49 S CA 1.929 60.174 58.200 0.075 0.000 0.982 49 S CB -0.384 62.851 63.200 0.058 0.000 0.764 49 S HN 0.731 nan 8.310 nan 0.000 0.506 50 Q N -1.519 118.331 119.800 0.084 0.000 2.073 50 Q HA 0.315 4.658 4.340 0.004 0.000 0.215 50 Q C -1.480 174.356 176.000 -0.273 0.000 0.776 50 Q CA -0.470 55.285 55.803 -0.080 0.000 1.008 50 Q CB 0.785 29.452 28.738 -0.118 0.000 1.196 50 Q HN 0.651 nan 8.270 nan 0.000 0.458 51 W N -0.108 121.194 121.300 0.003 0.000 2.915 51 W HA 0.623 5.285 4.660 0.004 0.000 0.337 51 W C -0.844 175.682 176.519 0.012 0.000 1.102 51 W CA -0.633 56.711 57.345 -0.002 0.000 1.224 51 W CB 1.623 31.069 29.460 -0.023 0.000 1.416 51 W HN -0.290 nan 8.180 nan 0.000 0.503 52 V N 3.237 123.299 119.914 0.246 0.000 2.769 52 V HA 0.628 4.751 4.120 0.004 0.000 0.312 52 V C -0.961 175.244 176.094 0.185 0.000 1.061 52 V CA -1.195 61.207 62.300 0.170 0.000 0.931 52 V CB 1.996 33.875 31.823 0.093 0.000 1.010 52 V HN 0.318 nan 8.190 nan 0.000 0.433 53 V N 3.312 123.315 119.914 0.148 0.000 2.555 53 V HA 0.900 5.023 4.120 0.004 0.000 0.302 53 V C -0.186 175.969 176.094 0.102 0.000 1.038 53 V CA 0.419 62.801 62.300 0.137 0.000 0.887 53 V CB 2.024 33.925 31.823 0.131 0.000 0.991 53 V HN 1.049 nan 8.190 nan 0.000 0.434 54 S N 4.192 119.940 115.700 0.079 0.000 2.880 54 S HA 0.879 5.352 4.470 0.004 0.000 0.308 54 S C -0.567 174.026 174.600 -0.011 0.000 1.195 54 S CA -0.008 58.209 58.200 0.027 0.000 0.866 54 S CB 1.569 64.764 63.200 -0.009 0.000 1.254 54 S HN 1.593 nan 8.310 nan 0.000 0.571 55 A N 0.677 123.441 122.820 -0.093 0.000 2.309 55 A HA 0.737 5.060 4.320 0.004 0.000 0.298 55 A C 1.187 178.626 177.584 -0.243 0.000 1.165 55 A CA 0.168 52.107 52.037 -0.163 0.000 0.821 55 A CB 0.411 19.253 19.000 -0.264 0.000 1.102 55 A HN 1.364 nan 8.150 nan 0.000 0.500 56 A N 1.361 124.000 122.820 -0.302 0.000 1.978 56 A HA -0.189 4.134 4.320 0.004 0.000 0.220 56 A C 1.714 179.037 177.584 -0.436 0.000 1.170 56 A CA 1.861 53.581 52.037 -0.528 0.000 0.636 56 A CB -0.971 17.293 19.000 -1.227 0.000 0.810 56 A HN 1.086 nan 8.150 nan 0.000 0.448 57 H N -2.546 116.380 119.070 -0.240 0.000 2.556 57 H HA 0.048 4.606 4.556 0.004 0.000 0.268 57 H C 1.160 176.547 175.328 0.097 0.000 0.996 57 H CA 1.048 57.108 56.048 0.021 0.000 1.157 57 H CB -0.634 29.206 29.762 0.129 0.000 1.355 57 H HN 0.391 nan 8.280 nan 0.000 0.597 58 c N 1.188 119.651 118.600 -0.227 0.000 2.697 58 c HA 0.099 4.671 4.570 0.004 0.000 0.267 58 c C 0.829 175.001 174.090 0.137 0.000 1.278 58 c CA -0.699 55.620 56.329 -0.017 0.000 1.708 58 c CB -2.202 40.249 42.510 -0.098 0.000 1.860 58 c HN 0.591 nan 8.230 nan 0.000 0.589 59 Y N 2.985 123.279 120.300 -0.009 0.000 2.712 59 Y HA 0.273 4.825 4.550 0.004 0.000 0.333 59 Y C 0.288 176.182 175.900 -0.010 0.000 1.225 59 Y CA 1.054 59.157 58.100 0.004 0.000 1.499 59 Y CB 0.140 38.590 38.460 -0.016 0.000 1.288 59 Y HN 0.299 nan 8.280 nan 0.000 0.575 60 K N 3.409 123.168 120.400 -1.068 0.000 2.622 60 K HA 0.316 4.638 4.320 0.004 0.000 0.273 60 K C -1.530 174.613 176.600 -0.761 0.000 0.957 60 K CA -0.492 55.256 56.287 -0.899 0.000 0.861 60 K CB 1.064 33.186 32.500 -0.629 0.000 1.405 60 K HN 0.738 nan 8.250 nan 0.000 0.406 61 S N 0.483 115.864 115.700 -0.531 0.000 2.616 61 S HA 0.639 5.111 4.470 0.004 0.000 0.277 61 S C 0.698 175.175 174.600 -0.204 0.000 1.234 61 S CA 0.258 58.289 58.200 -0.281 0.000 1.028 61 S CB 1.336 64.445 63.200 -0.152 0.000 0.988 61 S HN 1.280 nan 8.310 nan 0.000 0.522 62 G N 1.074 109.795 108.800 -0.132 0.000 2.256 62 G HA2 -0.200 3.763 3.960 0.004 0.000 0.272 62 G HA3 -0.200 3.763 3.960 0.004 0.000 0.272 62 G C -0.224 174.608 174.900 -0.113 0.000 1.076 62 G CA -0.016 45.018 45.100 -0.110 0.000 0.882 62 G HN 0.808 nan 8.290 nan 0.000 0.497 63 I N 0.031 120.548 120.570 -0.088 0.000 2.428 63 I HA 0.339 4.512 4.170 0.004 0.000 0.289 63 I C 0.626 176.709 176.117 -0.057 0.000 1.019 63 I CA -0.328 60.949 61.300 -0.039 0.000 1.351 63 I CB 1.626 39.634 38.000 0.013 0.000 1.412 63 I HN 0.309 nan 8.210 nan 0.000 0.513 64 Q N 6.044 125.798 119.800 -0.076 0.000 2.322 64 Q HA 0.454 4.797 4.340 0.004 0.000 0.265 64 Q C -1.538 174.394 176.000 -0.113 0.000 0.985 64 Q CA -0.712 55.032 55.803 -0.099 0.000 0.849 64 Q CB 1.986 30.640 28.738 -0.141 0.000 1.274 64 Q HN 0.505 nan 8.270 nan 0.000 0.449 65 V N 4.653 124.523 119.914 -0.074 0.000 2.546 65 V HA 0.415 4.538 4.120 0.004 0.000 0.284 65 V C 0.020 176.099 176.094 -0.025 0.000 1.050 65 V CA -0.323 61.941 62.300 -0.059 0.000 0.981 65 V CB 1.202 33.009 31.823 -0.027 0.000 0.990 65 V HN 0.742 nan 8.190 nan 0.000 0.474 66 R N 5.032 125.512 120.500 -0.034 0.000 2.360 66 R HA 0.653 4.996 4.340 0.004 0.000 0.318 66 R C -1.082 175.280 176.300 0.104 0.000 0.950 66 R CA -0.525 55.607 56.100 0.053 0.000 0.837 66 R CB 1.446 31.671 30.300 -0.125 0.000 1.165 66 R HN 0.584 nan 8.270 nan 0.000 0.458 70 E N 0.337 120.629 120.200 0.152 0.000 2.349 70 E HA 0.428 4.781 4.350 0.004 0.000 0.265 70 E C 0.151 176.927 176.600 0.293 0.000 1.064 70 E CA -0.077 56.429 56.400 0.176 0.000 0.886 70 E CB 2.483 32.225 29.700 0.069 0.000 1.036 70 E HN 0.229 nan 8.360 nan 0.000 0.413 71 D N 0.282 120.833 120.400 0.251 0.000 2.957 71 D HA -0.060 4.582 4.640 0.004 0.000 0.175 71 D C -0.299 176.204 176.300 0.339 0.000 1.502 71 D CA -0.187 53.989 54.000 0.292 0.000 1.524 71 D CB 0.213 41.099 40.800 0.144 0.000 1.300 71 D HN 0.242 nan 8.370 nan 0.000 0.241 72 N N 1.378 120.174 118.700 0.160 0.000 2.415 72 N HA 0.104 4.847 4.740 0.004 0.000 0.246 72 N C 1.139 176.636 175.510 -0.021 0.000 1.078 72 N CA -0.109 52.999 53.050 0.098 0.000 0.942 72 N CB 0.675 39.202 38.487 0.066 0.000 1.140 72 N HN 0.465 nan 8.380 nan 0.000 0.501 73 I N 0.245 120.698 120.570 -0.195 0.000 3.334 73 I HA 0.045 4.218 4.170 0.004 0.000 0.282 73 I C 0.380 176.395 176.117 -0.169 0.000 1.313 73 I CA 0.513 61.608 61.300 -0.343 0.000 1.396 73 I CB -0.102 37.454 38.000 -0.739 0.000 1.054 73 I HN 0.191 nan 8.210 nan 0.000 0.495 74 N N 0.608 119.262 118.700 -0.077 0.000 2.184 74 N HA 0.252 4.994 4.740 0.004 0.000 0.206 74 N C -0.395 175.116 175.510 0.001 0.000 1.151 74 N CA 0.287 53.317 53.050 -0.033 0.000 0.878 74 N CB 1.751 40.229 38.487 -0.014 0.000 1.014 74 N HN 0.166 nan 8.380 nan 0.000 0.512 75 V N 1.526 121.448 119.914 0.012 0.000 2.525 75 V HA 0.281 4.404 4.120 0.004 0.000 0.299 75 V C -0.003 176.113 176.094 0.037 0.000 1.034 75 V CA -0.882 61.434 62.300 0.026 0.000 0.863 75 V CB 2.425 34.263 31.823 0.025 0.000 0.999 75 V HN -0.256 nan 8.190 nan 0.000 0.423 76 V N 5.087 125.027 119.914 0.043 0.000 2.434 76 V HA 0.060 4.182 4.120 0.004 0.000 0.281 76 V C 1.186 177.283 176.094 0.006 0.000 1.005 76 V CA 0.587 62.906 62.300 0.030 0.000 1.089 76 V CB 0.138 31.970 31.823 0.015 0.000 0.978 76 V HN 1.004 nan 8.190 nan 0.000 0.474 77 E N 3.408 123.610 120.200 0.004 0.000 2.415 77 E HA 0.264 4.617 4.350 0.004 0.000 0.197 77 E C 1.671 178.262 176.600 -0.014 0.000 1.007 77 E CA 0.636 57.038 56.400 0.002 0.000 0.890 77 E CB 0.667 30.378 29.700 0.018 0.000 0.891 77 E HN 1.022 nan 8.360 nan 0.000 0.496 78 G N 1.290 110.068 108.800 -0.038 0.000 2.255 78 G HA2 -0.171 3.792 3.960 0.004 0.000 0.196 78 G HA3 -0.171 3.792 3.960 0.004 0.000 0.196 78 G C 0.613 175.480 174.900 -0.055 0.000 0.998 78 G CA -0.159 44.912 45.100 -0.049 0.000 0.656 78 G HN 0.121 nan 8.290 nan 0.000 0.490 79 N N 0.960 119.634 118.700 -0.043 0.000 2.204 79 N HA 0.214 4.957 4.740 0.004 0.000 0.219 79 N C 0.047 175.528 175.510 -0.048 0.000 1.151 79 N CA 0.221 53.250 53.050 -0.035 0.000 0.867 79 N CB 0.819 39.302 38.487 -0.006 0.000 1.043 79 N HN 0.549 nan 8.380 nan 0.000 0.516 80 E N 0.897 121.036 120.200 -0.102 0.000 2.349 80 E HA 0.278 4.631 4.350 0.004 0.000 0.262 80 E C -0.181 176.281 176.600 -0.231 0.000 1.088 80 E CA 0.129 56.444 56.400 -0.142 0.000 0.899 80 E CB 0.995 30.547 29.700 -0.248 0.000 1.044 80 E HN 0.009 nan 8.360 nan 0.000 0.420 81 Q N 1.264 120.984 119.800 -0.133 0.000 2.275 81 Q HA 0.324 4.666 4.340 0.004 0.000 0.258 81 Q C -1.288 174.799 176.000 0.145 0.000 0.960 81 Q CA -0.181 55.569 55.803 -0.089 0.000 0.801 81 Q CB 1.380 30.111 28.738 -0.013 0.000 1.302 81 Q HN 0.497 nan 8.270 nan 0.000 0.433 82 F N 4.230 124.161 119.950 -0.032 0.000 2.361 82 F HA 0.554 5.083 4.527 0.004 0.000 0.364 82 F C 0.130 175.905 175.800 -0.040 0.000 1.117 82 F CA -0.896 57.080 58.000 -0.040 0.000 1.071 82 F CB 0.963 39.938 39.000 -0.042 0.000 1.188 82 F HN 0.271 nan 8.300 nan 0.000 0.464 83 I N 2.337 122.988 120.570 0.135 0.000 2.466 83 I HA 0.218 4.390 4.170 0.004 0.000 0.289 83 I C -0.257 175.858 176.117 -0.002 0.000 1.026 83 I CA -0.592 60.736 61.300 0.045 0.000 1.078 83 I CB 2.076 40.084 38.000 0.015 0.000 1.249 83 I HN 0.403 nan 8.210 nan 0.000 0.429 84 S N 3.663 119.353 115.700 -0.017 0.000 2.576 84 S HA 0.501 4.973 4.470 0.004 0.000 0.276 84 S C 0.324 174.887 174.600 -0.063 0.000 1.339 84 S CA -0.630 57.545 58.200 -0.042 0.000 1.039 84 S CB 1.220 64.397 63.200 -0.038 0.000 0.902 84 S HN 0.698 nan 8.310 nan 0.000 0.516 85 A N 1.675 124.453 122.820 -0.069 0.000 2.340 85 A HA 0.507 4.829 4.320 0.004 0.000 0.268 85 A C 1.084 178.615 177.584 -0.087 0.000 1.100 85 A CA -0.279 51.705 52.037 -0.089 0.000 0.803 85 A CB 0.324 19.283 19.000 -0.069 0.000 1.043 85 A HN 0.898 nan 8.150 nan 0.000 0.488 86 S N 0.291 115.921 115.700 -0.117 0.000 2.524 86 S HA 0.278 4.751 4.470 0.004 0.000 0.222 86 S C 0.349 174.906 174.600 -0.071 0.000 1.040 86 S CA 0.276 58.420 58.200 -0.093 0.000 0.915 86 S CB 0.012 63.143 63.200 -0.114 0.000 0.831 86 S HN 0.785 nan 8.310 nan 0.000 0.492 87 K N 0.703 121.049 120.400 -0.091 0.000 2.557 87 K HA 0.520 4.843 4.320 0.004 0.000 0.257 87 K C -1.892 174.719 176.600 0.018 0.000 0.933 87 K CA -0.263 56.010 56.287 -0.024 0.000 0.820 87 K CB 2.019 34.507 32.500 -0.020 0.000 1.330 87 K HN 0.086 nan 8.250 nan 0.000 0.432 88 S N 3.773 119.535 115.700 0.103 0.000 2.502 88 S HA 0.568 5.040 4.470 0.004 0.000 0.304 88 S C -0.678 174.040 174.600 0.198 0.000 1.097 88 S CA -0.675 57.628 58.200 0.171 0.000 1.045 88 S CB 0.754 64.096 63.200 0.238 0.000 1.019 88 S HN 0.467 nan 8.310 nan 0.000 0.481 89 I N 3.218 123.924 120.570 0.226 0.000 2.420 89 I HA 0.316 4.488 4.170 0.004 0.000 0.282 89 I C -0.500 175.777 176.117 0.266 0.000 1.019 89 I CA -0.720 60.718 61.300 0.230 0.000 1.130 89 I CB 1.493 39.641 38.000 0.247 0.000 1.262 89 I HN 0.261 nan 8.210 nan 0.000 0.454 90 V N 5.204 125.208 119.914 0.149 0.000 2.732 90 V HA 0.084 4.207 4.120 0.004 0.000 0.297 90 V C 0.692 176.850 176.094 0.107 0.000 1.060 90 V CA -0.426 61.919 62.300 0.076 0.000 1.038 90 V CB 1.028 32.807 31.823 -0.073 0.000 1.003 90 V HN 0.595 nan 8.190 nan 0.000 0.481 91 H N 7.372 126.370 119.070 -0.120 0.000 3.034 91 H HA 0.034 4.593 4.556 0.005 0.000 0.324 91 H C -1.398 173.829 175.328 -0.169 0.000 1.015 91 H CA -1.083 54.719 56.048 -0.410 0.000 1.429 91 H CB 1.591 30.968 29.762 -0.641 0.000 1.429 91 H HN 0.415 nan 8.280 nan 0.000 0.585 92 P HA -0.111 nan 4.420 nan 0.000 0.218 92 P C 0.632 177.948 177.300 0.027 0.000 1.146 92 P CA 1.001 64.008 63.100 -0.154 0.000 0.813 92 P CB 0.396 31.972 31.700 -0.206 0.000 0.778 93 S N -1.804 114.049 115.700 0.254 0.000 2.574 93 S HA 0.110 4.582 4.470 0.004 0.000 0.242 93 S C 0.184 174.879 174.600 0.157 0.000 0.982 93 S CA -0.673 57.648 58.200 0.201 0.000 0.977 93 S CB -0.954 62.360 63.200 0.189 0.000 0.814 93 S HN 0.200 nan 8.310 nan 0.000 0.464 94 Y N 3.319 123.649 120.300 0.051 0.000 2.632 94 Y HA 0.141 4.693 4.550 0.003 0.000 0.329 94 Y C 0.241 176.117 175.900 -0.040 0.000 1.174 94 Y CA 0.113 58.194 58.100 -0.031 0.000 1.469 94 Y CB 0.310 38.754 38.460 -0.027 0.000 1.242 94 Y HN 0.088 nan 8.280 nan 0.000 0.540 95 N N 3.963 122.269 118.700 -0.657 0.000 2.524 95 N HA 0.047 4.790 4.740 0.004 0.000 0.261 95 N C 0.170 175.146 175.510 -0.890 0.000 0.998 95 N CA 0.129 52.808 53.050 -0.618 0.000 0.915 95 N CB 1.451 39.756 38.487 -0.304 0.000 1.187 95 N HN 0.820 nan 8.380 nan 0.000 0.507 96 S N 2.691 117.837 115.700 -0.924 0.000 2.474 96 S HA -0.067 4.405 4.470 0.004 0.000 0.235 96 S C 1.198 175.599 174.600 -0.332 0.000 0.997 96 S CA 0.736 58.583 58.200 -0.589 0.000 0.949 96 S CB -0.184 62.847 63.200 -0.281 0.000 0.766 96 S HN 0.639 nan 8.310 nan 0.000 0.517 97 N N 1.320 119.834 118.700 -0.310 0.000 2.207 97 N HA -0.043 4.699 4.740 0.004 0.000 0.182 97 N C 1.645 176.964 175.510 -0.318 0.000 1.020 97 N CA 1.578 54.474 53.050 -0.256 0.000 0.858 97 N CB -0.122 38.245 38.487 -0.200 0.000 0.991 97 N HN 0.718 nan 8.380 nan 0.000 0.427 98 T N -1.694 112.666 114.554 -0.324 0.000 3.040 98 T HA 0.279 4.632 4.350 0.004 0.000 0.250 98 T C 0.844 175.298 174.700 -0.409 0.000 1.058 98 T CA -0.220 61.662 62.100 -0.363 0.000 0.988 98 T CB 0.089 68.816 68.868 -0.234 0.000 0.993 98 T HN 0.142 nan 8.240 nan 0.000 0.519 99 L N 0.731 121.751 121.223 -0.338 0.000 4.232 99 L HA -0.191 4.152 4.340 0.004 0.000 0.415 99 L C 0.379 177.256 176.870 0.012 0.000 1.168 99 L CA 0.156 54.908 54.840 -0.147 0.000 0.966 99 L CB -2.155 39.736 42.059 -0.280 0.000 2.052 99 L HN 0.594 nan 8.230 nan 0.000 0.887 100 N N 1.178 119.843 118.700 -0.058 0.000 2.513 100 N HA 0.103 4.846 4.740 0.004 0.000 0.268 100 N C 0.495 176.035 175.510 0.050 0.000 1.180 100 N CA 0.496 53.554 53.050 0.014 0.000 0.948 100 N CB 0.257 38.727 38.487 -0.029 0.000 1.083 100 N HN 0.358 nan 8.380 nan 0.000 0.455 101 N N 1.163 119.886 118.700 0.039 0.000 2.756 101 N HA -0.197 4.546 4.740 0.004 0.000 0.248 101 N C -1.554 173.889 175.510 -0.112 0.000 1.062 101 N CA 0.257 53.201 53.050 -0.176 0.000 0.696 101 N CB -0.798 37.453 38.487 -0.393 0.000 0.946 101 N HN 0.596 nan 8.380 nan 0.000 0.548 102 D N 1.291 121.698 120.400 0.013 0.000 2.551 102 D HA 0.385 5.028 4.640 0.004 0.000 0.223 102 D C -0.389 175.825 176.300 -0.143 0.000 1.144 102 D CA 0.160 54.174 54.000 0.023 0.000 1.025 102 D CB 0.046 40.977 40.800 0.219 0.000 1.085 102 D HN 0.477 nan 8.370 nan 0.000 0.506 103 I N 1.776 122.185 120.570 -0.268 0.000 2.913 103 I HA 0.487 4.660 4.170 0.004 0.000 0.302 103 I C -1.814 174.265 176.117 -0.064 0.000 1.246 103 I CA -0.973 60.216 61.300 -0.185 0.000 1.010 103 I CB 1.828 39.627 38.000 -0.335 0.000 1.259 103 I HN 0.176 nan 8.210 nan 0.000 0.434 104 M N 7.474 127.124 119.600 0.083 0.000 2.365 104 M HA 0.494 4.977 4.480 0.004 0.000 0.287 104 M C -2.333 174.109 176.300 0.236 0.000 1.154 104 M CA -0.590 54.817 55.300 0.179 0.000 0.941 104 M CB 2.075 34.717 32.600 0.069 0.000 1.704 104 M HN 0.517 nan 8.290 nan 0.000 0.479 105 L N 5.233 126.633 121.223 0.296 0.000 2.322 105 L HA 0.658 5.001 4.340 0.004 0.000 0.279 105 L C -0.961 176.091 176.870 0.304 0.000 1.036 105 L CA -0.702 54.303 54.840 0.275 0.000 0.807 105 L CB 1.905 44.058 42.059 0.157 0.000 1.226 105 L HN 0.679 nan 8.230 nan 0.000 0.433 106 I N 2.946 123.687 120.570 0.284 0.000 2.498 106 I HA 0.359 4.531 4.170 0.004 0.000 0.290 106 I C -0.471 175.560 176.117 -0.144 0.000 1.032 106 I CA -0.645 60.712 61.300 0.095 0.000 1.073 106 I CB 2.261 40.288 38.000 0.045 0.000 1.251 106 I HN 0.503 nan 8.210 nan 0.000 0.426 107 K N 6.860 126.969 120.400 -0.486 0.000 2.206 107 K HA 0.624 4.947 4.320 0.004 0.000 0.264 107 K C -1.069 175.222 176.600 -0.516 0.000 0.967 107 K CA -0.588 55.084 56.287 -1.024 0.000 0.844 107 K CB 1.252 32.896 32.500 -1.427 0.000 1.099 107 K HN 0.540 nan 8.250 nan 0.000 0.441 108 L N 4.265 125.217 121.223 -0.451 0.000 2.418 108 L HA 0.214 4.557 4.340 0.004 0.000 0.265 108 L C 1.419 178.162 176.870 -0.212 0.000 1.143 108 L CA -0.379 54.315 54.840 -0.243 0.000 0.809 108 L CB 0.743 42.701 42.059 -0.167 0.000 1.124 108 L HN 0.717 nan 8.230 nan 0.000 0.456 109 K N 0.455 120.775 120.400 -0.133 0.000 2.147 109 K HA -0.060 4.262 4.320 0.004 0.000 0.205 109 K C 0.457 177.006 176.600 -0.084 0.000 1.049 109 K CA 1.047 57.274 56.287 -0.100 0.000 0.936 109 K CB 0.095 32.556 32.500 -0.065 0.000 0.722 109 K HN 0.785 nan 8.250 nan 0.000 0.446 110 S N -1.039 114.615 115.700 -0.077 0.000 2.588 110 S HA 0.640 5.113 4.470 0.004 0.000 0.275 110 S C -0.782 173.785 174.600 -0.055 0.000 1.130 110 S CA -1.182 56.985 58.200 -0.055 0.000 0.855 110 S CB 2.025 65.204 63.200 -0.033 0.000 1.116 110 S HN 0.113 nan 8.310 nan 0.000 0.472 111 A N 1.142 123.941 122.820 -0.036 0.000 2.407 111 A HA 0.716 5.039 4.320 0.004 0.000 0.248 111 A C 0.714 178.293 177.584 -0.009 0.000 1.082 111 A CA -0.049 51.976 52.037 -0.020 0.000 0.785 111 A CB -0.442 18.558 19.000 -0.000 0.000 1.020 111 A HN 1.670 nan 8.150 nan 0.000 0.489 112 A N 1.625 124.447 122.820 0.002 0.000 2.304 112 A HA 0.564 4.887 4.320 0.004 0.000 0.271 112 A C 0.575 178.167 177.584 0.013 0.000 1.091 112 A CA -0.253 51.790 52.037 0.010 0.000 0.812 112 A CB 0.180 19.194 19.000 0.024 0.000 1.056 112 A HN 0.877 nan 8.150 nan 0.000 0.489 113 S N 1.191 116.896 115.700 0.009 0.000 2.400 113 S HA 0.363 4.836 4.470 0.004 0.000 0.295 113 S C 0.003 174.613 174.600 0.017 0.000 1.113 113 S CA -0.224 57.981 58.200 0.009 0.000 1.064 113 S CB -0.417 62.782 63.200 -0.001 0.000 0.990 113 S HN 0.466 nan 8.310 nan 0.000 0.502 114 L N 5.329 126.567 121.223 0.024 0.000 2.417 114 L HA 0.469 4.811 4.340 0.004 0.000 0.268 114 L C 0.871 177.756 176.870 0.025 0.000 1.158 114 L CA -0.217 54.641 54.840 0.031 0.000 0.819 114 L CB 0.235 42.317 42.059 0.038 0.000 1.112 114 L HN 0.782 nan 8.230 nan 0.000 0.458 115 N N -0.536 118.181 118.700 0.028 0.000 3.547 115 N HA 0.044 4.787 4.740 0.004 0.000 0.347 115 N C 0.298 175.824 175.510 0.027 0.000 1.533 115 N CA -0.095 52.968 53.050 0.022 0.000 0.848 115 N CB 0.784 39.279 38.487 0.014 0.000 2.112 115 N HN 0.397 nan 8.380 nan 0.000 0.527 116 S N 0.091 115.804 115.700 0.022 0.000 2.406 116 S HA -0.006 4.467 4.470 0.004 0.000 0.228 116 S C 1.543 176.157 174.600 0.023 0.000 1.020 116 S CA 0.577 58.791 58.200 0.024 0.000 0.965 116 S CB -0.397 62.814 63.200 0.018 0.000 0.798 116 S HN 0.511 nan 8.310 nan 0.000 0.488 117 R N 0.181 120.692 120.500 0.018 0.000 2.246 117 R HA 0.320 4.663 4.340 0.004 0.000 0.199 117 R C -0.537 175.775 176.300 0.020 0.000 0.984 117 R CA 0.294 56.403 56.100 0.015 0.000 1.015 117 R CB 0.295 30.602 30.300 0.012 0.000 0.930 117 R HN 0.266 nan 8.270 nan 0.000 0.475 118 V N 1.045 120.977 119.914 0.030 0.000 2.398 118 V HA 0.599 4.721 4.120 0.004 0.000 0.282 118 V C -0.765 175.365 176.094 0.059 0.000 1.014 118 V CA -0.723 61.604 62.300 0.044 0.000 0.838 118 V CB 1.315 33.162 31.823 0.040 0.000 1.018 118 V HN 0.201 nan 8.190 nan 0.000 0.432 119 A N 3.517 126.389 122.820 0.086 0.000 2.515 119 A HA 0.965 5.288 4.320 0.004 0.000 0.296 119 A C -0.048 177.630 177.584 0.157 0.000 1.094 119 A CA -0.337 51.764 52.037 0.106 0.000 0.718 119 A CB 2.072 21.135 19.000 0.104 0.000 1.307 119 A HN 0.902 nan 8.150 nan 0.000 0.408 120 S N -0.047 115.730 115.700 0.129 0.000 2.669 120 S HA 0.730 5.203 4.470 0.004 0.000 0.270 120 S C -0.261 174.397 174.600 0.097 0.000 1.225 120 S CA -0.339 57.938 58.200 0.127 0.000 0.991 120 S CB 1.018 64.270 63.200 0.088 0.000 0.987 120 S HN 1.300 nan 8.310 nan 0.000 0.552 121 I N 0.717 121.298 120.570 0.018 0.000 2.530 121 I HA 0.500 4.673 4.170 0.004 0.000 0.297 121 I C -0.298 175.772 176.117 -0.079 0.000 1.011 121 I CA -0.296 60.924 61.300 -0.134 0.000 1.107 121 I CB 2.029 39.757 38.000 -0.454 0.000 1.285 121 I HN 0.772 nan 8.210 nan 0.000 0.436 122 S N 6.487 122.140 115.700 -0.077 0.000 2.565 122 S HA 0.498 4.971 4.470 0.004 0.000 0.276 122 S C -0.113 174.461 174.600 -0.044 0.000 1.326 122 S CA -0.553 57.621 58.200 -0.044 0.000 1.045 122 S CB 0.446 63.626 63.200 -0.034 0.000 0.918 122 S HN 0.483 nan 8.310 nan 0.000 0.505 123 L N 4.529 125.740 121.223 -0.020 0.000 2.452 123 L HA 0.313 4.656 4.340 0.004 0.000 0.267 123 L C -1.718 175.149 176.870 -0.005 0.000 1.188 123 L CA -1.748 53.090 54.840 -0.003 0.000 0.821 123 L CB 0.182 42.246 42.059 0.009 0.000 1.102 123 L HN 0.395 nan 8.230 nan 0.000 0.470 124 P HA 0.129 nan 4.420 nan 0.000 0.274 124 P C -0.643 176.657 177.300 0.000 0.000 1.231 124 P CA -0.382 62.716 63.100 -0.004 0.000 0.790 124 P CB 1.003 32.703 31.700 0.000 0.000 0.951 128 c N 2.107 120.685 118.600 -0.037 0.000 2.539 128 c HA 0.845 5.418 4.570 0.004 0.000 0.392 128 c C 1.408 175.445 174.090 -0.088 0.000 1.269 128 c CA 0.156 56.451 56.329 -0.057 0.000 2.250 128 c CB -0.065 42.415 42.510 -0.049 0.000 2.584 128 c HN 1.110 nan 8.230 nan 0.000 0.589 129 A N 3.024 125.760 122.820 -0.141 0.000 2.340 129 A HA 0.609 4.932 4.320 0.004 0.000 0.268 129 A C 0.370 177.846 177.584 -0.180 0.000 1.100 129 A CA -0.091 51.846 52.037 -0.167 0.000 0.803 129 A CB 0.307 19.172 19.000 -0.225 0.000 1.043 129 A HN 0.908 nan 8.150 nan 0.000 0.488 133 G N 0.735 109.491 108.800 -0.074 0.000 2.278 133 G HA2 -0.020 3.942 3.960 0.004 0.000 0.210 133 G HA3 -0.020 3.942 3.960 0.004 0.000 0.210 133 G C 0.493 175.354 174.900 -0.064 0.000 1.000 133 G CA 0.455 45.520 45.100 -0.059 0.000 0.635 133 G HN 1.667 nan 8.290 nan 0.000 0.495 134 T N 3.189 117.693 114.554 -0.083 0.000 2.926 134 T HA 0.485 4.837 4.350 0.004 0.000 0.307 134 T C 0.109 174.764 174.700 -0.074 0.000 1.059 134 T CA 0.113 62.166 62.100 -0.079 0.000 1.122 134 T CB 1.403 70.210 68.868 -0.103 0.000 0.972 134 T HN 0.253 nan 8.240 nan 0.000 0.545 135 Q N 1.016 120.787 119.800 -0.048 0.000 2.261 135 Q HA 0.422 4.764 4.340 0.004 0.000 0.252 135 Q C -0.638 175.344 176.000 -0.031 0.000 0.915 135 Q CA -0.193 55.593 55.803 -0.028 0.000 0.915 135 Q CB 1.290 30.030 28.738 0.002 0.000 1.204 135 Q HN 0.729 nan 8.270 nan 0.000 0.421 136 c N 2.017 120.602 118.600 -0.026 0.000 2.889 136 c HA 0.588 5.161 4.570 0.004 0.000 0.307 136 c C -0.487 173.607 174.090 0.007 0.000 1.251 136 c CA -0.904 55.409 56.329 -0.026 0.000 1.593 136 c CB 1.469 43.941 42.510 -0.064 0.000 2.104 136 c HN 0.750 nan 8.230 nan 0.000 0.476 137 L N 2.823 124.059 121.223 0.021 0.000 2.287 137 L HA 0.703 5.046 4.340 0.004 0.000 0.287 137 L C -0.733 176.149 176.870 0.021 0.000 1.022 137 L CA 0.076 54.941 54.840 0.043 0.000 0.814 137 L CB 0.253 42.358 42.059 0.077 0.000 1.217 137 L HN 0.573 nan 8.230 nan 0.000 0.420 138 I N 4.174 124.741 120.570 -0.005 0.000 2.441 138 I HA 0.622 4.795 4.170 0.004 0.000 0.295 138 I C -0.206 175.878 176.117 -0.056 0.000 0.994 138 I CA -0.351 60.941 61.300 -0.013 0.000 1.144 138 I CB 1.979 39.975 38.000 -0.007 0.000 1.314 138 I HN 0.730 nan 8.210 nan 0.000 0.445 139 S N 3.130 118.792 115.700 -0.064 0.000 2.618 139 S HA 1.015 5.488 4.470 0.004 0.000 0.277 139 S C -0.501 173.980 174.600 -0.198 0.000 1.138 139 S CA -0.767 57.323 58.200 -0.182 0.000 0.844 139 S CB 2.480 65.528 63.200 -0.253 0.000 1.127 139 S HN 1.143 nan 8.310 nan 0.000 0.474 140 G N -0.533 108.051 108.800 -0.361 0.000 2.328 140 G HA2 0.358 4.321 3.960 0.004 0.000 0.299 140 G HA3 0.358 4.321 3.960 0.004 0.000 0.299 140 G C -1.304 173.355 174.900 -0.402 0.000 1.435 140 G CA -0.853 44.045 45.100 -0.337 0.000 0.865 140 G HN 0.643 nan 8.290 nan 0.000 0.601 141 W N 1.268 122.538 121.300 -0.051 0.000 3.305 141 W HA 0.376 5.040 4.660 0.007 0.000 0.392 141 W C 1.178 177.750 176.519 0.088 0.000 1.121 141 W CA -0.103 57.194 57.345 -0.080 0.000 1.909 141 W CB 0.631 29.884 29.460 -0.345 0.000 1.065 141 W HN 0.820 nan 8.180 nan 0.000 0.714 142 G N 1.376 110.336 108.800 0.267 0.000 2.683 142 G HA2 -0.098 3.865 3.960 0.004 0.000 0.260 142 G HA3 -0.098 3.865 3.960 0.004 0.000 0.260 142 G C 0.087 175.043 174.900 0.094 0.000 1.238 142 G CA -0.369 44.906 45.100 0.291 0.000 0.934 142 G HN 0.047 nan 8.290 nan 0.000 0.534 143 N N -1.340 117.288 118.700 -0.120 0.000 2.345 143 N HA 0.025 4.767 4.740 0.004 0.000 0.243 143 N C 1.361 176.743 175.510 -0.214 0.000 1.246 143 N CA 0.928 53.659 53.050 -0.532 0.000 0.863 143 N CB 0.812 38.992 38.487 -0.512 0.000 1.096 143 N HN 0.475 nan 8.380 nan 0.000 0.446 144 T N -1.330 113.101 114.554 -0.206 0.000 3.085 144 T HA 0.273 4.625 4.350 0.004 0.000 0.264 144 T C -0.118 174.539 174.700 -0.072 0.000 1.019 144 T CA -0.215 61.827 62.100 -0.097 0.000 0.910 144 T CB 0.067 68.895 68.868 -0.066 0.000 1.059 144 T HN 0.242 nan 8.240 nan 0.000 0.542 145 K N 1.657 122.003 120.400 -0.090 0.000 2.259 145 K HA 0.494 4.816 4.320 0.004 0.000 0.252 145 K C 0.932 177.515 176.600 -0.029 0.000 0.936 145 K CA -0.353 55.904 56.287 -0.050 0.000 0.810 145 K CB 1.924 34.394 32.500 -0.050 0.000 1.143 145 K HN 0.177 nan 8.250 nan 0.000 0.427 146 S N -0.318 115.377 115.700 -0.008 0.000 2.470 146 S HA 0.049 4.521 4.470 0.004 0.000 0.225 146 S C 0.375 174.983 174.600 0.013 0.000 1.006 146 S CA 0.088 58.293 58.200 0.009 0.000 0.934 146 S CB 0.167 63.376 63.200 0.015 0.000 0.778 146 S HN 0.374 nan 8.310 nan 0.000 0.517 147 S N 0.892 116.596 115.700 0.006 0.000 2.789 147 S HA 0.728 5.201 4.470 0.004 0.000 0.286 147 S C 0.091 174.695 174.600 0.007 0.000 1.153 147 S CA -0.312 57.895 58.200 0.012 0.000 1.084 147 S CB 1.023 64.231 63.200 0.013 0.000 1.036 147 S HN 1.093 nan 8.310 nan 0.000 0.484 148 G N 2.028 110.834 108.800 0.010 0.000 2.396 148 G HA2 0.191 4.153 3.960 0.004 0.000 0.254 148 G HA3 0.191 4.153 3.960 0.004 0.000 0.254 148 G C -0.655 174.242 174.900 -0.004 0.000 1.248 148 G CA -0.307 44.799 45.100 0.011 0.000 1.033 148 G HN 1.336 nan 8.290 nan 0.000 0.502 149 T N -3.351 111.201 114.554 -0.004 0.000 2.956 149 T HA 0.812 5.165 4.350 0.004 0.000 0.312 149 T C -0.557 174.113 174.700 -0.051 0.000 1.151 149 T CA 0.325 62.398 62.100 -0.046 0.000 1.024 149 T CB 1.846 70.764 68.868 0.083 0.000 1.140 149 T HN 2.225 nan 8.240 nan 0.000 0.473 150 S N 1.738 117.320 115.700 -0.198 0.000 2.545 150 S HA 0.454 4.927 4.470 0.004 0.000 0.259 150 S C -1.840 172.632 174.600 -0.213 0.000 1.092 150 S CA -0.762 57.384 58.200 -0.090 0.000 1.054 150 S CB 0.282 63.457 63.200 -0.043 0.000 1.146 150 S HN 0.647 nan 8.310 nan 0.000 0.447 151 Y N 4.924 125.262 120.300 0.064 0.000 2.327 151 Y HA 0.487 5.041 4.550 0.005 0.000 0.336 151 Y C -1.519 174.429 175.900 0.080 0.000 1.035 151 Y CA -1.444 56.706 58.100 0.083 0.000 1.165 151 Y CB 0.914 39.432 38.460 0.097 0.000 1.181 151 Y HN 0.474 nan 8.280 nan 0.000 0.494 152 P HA 0.146 nan 4.420 nan 0.000 0.281 152 P C -0.494 176.937 177.300 0.219 0.000 1.249 152 P CA -0.330 62.865 63.100 0.160 0.000 0.810 152 P CB 1.813 33.576 31.700 0.106 0.000 1.008 153 D N -0.110 120.393 120.400 0.171 0.000 2.327 153 D HA 0.030 4.673 4.640 0.004 0.000 0.205 153 D C 0.805 177.257 176.300 0.253 0.000 0.989 153 D CA 0.783 54.876 54.000 0.155 0.000 0.873 153 D CB 0.507 41.360 40.800 0.088 0.000 0.955 153 D HN 0.266 nan 8.370 nan 0.000 0.515 154 V N -0.519 119.549 119.914 0.256 0.000 2.850 154 V HA 0.425 4.548 4.120 0.004 0.000 0.315 154 V C 0.038 176.213 176.094 0.135 0.000 1.064 154 V CA -1.285 61.176 62.300 0.269 0.000 0.979 154 V CB 1.946 33.843 31.823 0.122 0.000 1.039 154 V HN -0.166 nan 8.190 nan 0.000 0.452 155 L N 3.240 124.417 121.223 -0.078 0.000 2.499 155 L HA 0.363 4.705 4.340 0.004 0.000 0.273 155 L C 0.210 176.844 176.870 -0.393 0.000 1.195 155 L CA 0.768 55.226 54.840 -0.636 0.000 0.882 155 L CB -0.172 41.485 42.059 -0.670 0.000 1.133 155 L HN 0.740 nan 8.230 nan 0.000 0.483 156 K N 4.140 124.281 120.400 -0.432 0.000 2.164 156 K HA 0.480 4.802 4.320 0.004 0.000 0.258 156 K C -1.015 175.337 176.600 -0.414 0.000 0.951 156 K CA -0.419 55.669 56.287 -0.332 0.000 0.844 156 K CB 1.660 34.028 32.500 -0.219 0.000 1.099 156 K HN 0.608 nan 8.250 nan 0.000 0.435 157 c N 2.050 120.295 118.600 -0.592 0.000 2.529 157 c HA 0.713 5.285 4.570 0.004 0.000 0.329 157 c C -0.797 172.876 174.090 -0.696 0.000 1.194 157 c CA -0.775 55.127 56.329 -0.712 0.000 1.779 157 c CB 1.107 43.037 42.510 -0.967 0.000 2.322 157 c HN 0.758 nan 8.230 nan 0.000 0.500 158 L N 2.601 123.646 121.223 -0.298 0.000 2.493 158 L HA 0.502 4.844 4.340 0.004 0.000 0.265 158 L C -1.097 175.838 176.870 0.108 0.000 0.954 158 L CA -0.179 54.648 54.840 -0.022 0.000 0.844 158 L CB 1.228 43.300 42.059 0.022 0.000 1.302 158 L HN 0.627 nan 8.230 nan 0.000 0.405 159 K N 4.145 124.683 120.400 0.230 0.000 2.211 159 K HA 0.873 5.195 4.320 0.004 0.000 0.275 159 K C -0.931 175.808 176.600 0.232 0.000 1.024 159 K CA -0.431 55.976 56.287 0.199 0.000 0.887 159 K CB 1.694 34.318 32.500 0.206 0.000 1.084 159 K HN 0.708 nan 8.250 nan 0.000 0.463 160 A N 4.267 127.162 122.820 0.126 0.000 2.520 160 A HA 0.581 4.903 4.320 0.004 0.000 0.298 160 A C -2.814 174.723 177.584 -0.077 0.000 1.051 160 A CA -1.489 50.571 52.037 0.037 0.000 0.690 160 A CB 1.594 20.619 19.000 0.042 0.000 1.281 160 A HN 0.442 nan 8.150 nan 0.000 0.402 161 P HA 0.535 nan 4.420 nan 0.000 0.287 161 P C -0.603 176.623 177.300 -0.124 0.000 1.270 161 P CA -0.382 62.633 63.100 -0.141 0.000 0.844 161 P CB 1.094 32.704 31.700 -0.150 0.000 1.068 162 I N 2.009 122.516 120.570 -0.105 0.000 2.529 162 I HA 0.138 4.310 4.170 0.004 0.000 0.284 162 I C 0.768 176.856 176.117 -0.047 0.000 1.082 162 I CA -0.342 60.912 61.300 -0.076 0.000 1.406 162 I CB 0.205 38.062 38.000 -0.238 0.000 1.405 162 I HN 0.105 nan 8.210 nan 0.000 0.548 163 L N 4.926 126.164 121.223 0.025 0.000 2.352 163 L HA 0.380 4.722 4.340 0.004 0.000 0.269 163 L C 0.491 177.379 176.870 0.031 0.000 1.034 163 L CA -0.713 54.136 54.840 0.014 0.000 0.806 163 L CB 1.573 43.649 42.059 0.029 0.000 1.244 163 L HN 0.644 nan 8.230 nan 0.000 0.447 164 S N -0.952 114.756 115.700 0.014 0.000 2.564 164 S HA 0.056 4.528 4.470 0.004 0.000 0.278 164 S C 0.522 175.149 174.600 0.044 0.000 1.333 164 S CA -0.739 57.472 58.200 0.019 0.000 1.048 164 S CB 1.017 64.221 63.200 0.007 0.000 0.900 164 S HN 0.581 nan 8.310 nan 0.000 0.505 165 D N 2.225 122.658 120.400 0.056 0.000 2.149 165 D HA -0.142 4.500 4.640 0.004 0.000 0.198 165 D C 2.258 178.593 176.300 0.060 0.000 0.990 165 D CA 1.905 55.950 54.000 0.074 0.000 0.839 165 D CB -0.518 40.328 40.800 0.076 0.000 0.948 165 D HN 0.776 nan 8.370 nan 0.000 0.460 166 S N 0.697 116.421 115.700 0.040 0.000 2.368 166 S HA -0.165 4.308 4.470 0.004 0.000 0.224 166 S C 2.165 176.778 174.600 0.022 0.000 1.029 166 S CA 1.714 59.932 58.200 0.030 0.000 0.988 166 S CB -0.500 62.712 63.200 0.020 0.000 0.838 166 S HN 0.284 nan 8.310 nan 0.000 0.462 167 S N 0.582 116.292 115.700 0.016 0.000 2.402 167 S HA -0.108 4.364 4.470 0.004 0.000 0.229 167 S C 2.120 176.720 174.600 -0.000 0.000 1.021 167 S CA 0.778 58.981 58.200 0.004 0.000 0.974 167 S CB -1.334 61.866 63.200 0.000 0.000 0.800 167 S HN 0.691 nan 8.310 nan 0.000 0.484 168 c N 2.237 120.851 118.600 0.023 0.000 2.462 168 c HA 0.043 4.616 4.570 0.004 0.000 0.278 168 c C 2.730 176.829 174.090 0.015 0.000 1.253 168 c CA 1.273 57.620 56.329 0.030 0.000 1.713 168 c CB -1.210 41.352 42.510 0.088 0.000 2.049 168 c HN 0.677 nan 8.230 nan 0.000 0.477 169 K N 0.684 121.114 120.400 0.050 0.000 2.103 169 K HA -0.134 4.188 4.320 0.004 0.000 0.207 169 K C 2.228 178.824 176.600 -0.007 0.000 1.048 169 K CA 1.923 58.243 56.287 0.055 0.000 0.930 169 K CB -0.291 32.251 32.500 0.070 0.000 0.716 169 K HN 0.482 nan 8.250 nan 0.000 0.444 170 S N 1.021 116.711 115.700 -0.017 0.000 2.354 170 S HA -0.185 4.288 4.470 0.004 0.000 0.219 170 S C 2.208 176.762 174.600 -0.078 0.000 1.035 170 S CA 1.466 59.645 58.200 -0.035 0.000 1.037 170 S CB -0.351 62.835 63.200 -0.024 0.000 0.956 170 S HN 0.481 nan 8.310 nan 0.000 0.428 171 A N 1.035 123.795 122.820 -0.100 0.000 2.067 171 A HA -0.029 4.294 4.320 0.004 0.000 0.219 171 A C 2.147 179.573 177.584 -0.264 0.000 1.158 171 A CA 1.772 53.722 52.037 -0.145 0.000 0.661 171 A CB -0.407 18.519 19.000 -0.124 0.000 0.801 171 A HN 0.601 nan 8.150 nan 0.000 0.452 172 S N -1.638 113.839 115.700 -0.370 0.000 2.526 172 S HA 0.152 4.625 4.470 0.004 0.000 0.220 172 S C 0.882 175.146 174.600 -0.560 0.000 1.017 172 S CA 0.936 58.688 58.200 -0.746 0.000 0.930 172 S CB -0.418 61.901 63.200 -1.469 0.000 0.856 172 S HN 1.703 nan 8.310 nan 0.000 0.497 173 S N 0.004 115.575 115.700 -0.214 0.000 3.477 173 S HA -0.158 4.315 4.470 0.004 0.000 0.357 173 S C -0.067 174.601 174.600 0.114 0.000 1.083 173 S CA 0.676 58.850 58.200 -0.042 0.000 1.042 173 S CB -2.704 60.472 63.200 -0.040 0.000 0.911 173 S HN 0.656 nan 8.310 nan 0.000 0.490 174 W N 0.321 121.672 121.300 0.084 0.000 2.298 174 W HA 0.667 5.330 4.660 0.005 0.000 0.358 174 W C 1.006 177.598 176.519 0.121 0.000 1.241 174 W CA -1.967 55.459 57.345 0.134 0.000 1.385 174 W CB 0.421 30.019 29.460 0.231 0.000 1.225 174 W HN 0.245 nan 8.180 nan 0.000 0.654 175 I N 3.967 124.760 120.570 0.372 0.000 2.307 175 I HA 0.118 4.290 4.170 0.004 0.000 0.287 175 I C -0.281 175.983 176.117 0.245 0.000 1.054 175 I CA -0.568 60.865 61.300 0.222 0.000 1.218 175 I CB 0.242 38.313 38.000 0.119 0.000 1.398 175 I HN -0.109 nan 8.210 nan 0.000 0.475 176 I N 5.764 126.474 120.570 0.233 0.000 2.331 176 I HA 0.207 4.379 4.170 0.004 0.000 0.292 176 I C 0.895 177.102 176.117 0.151 0.000 0.998 176 I CA -0.175 61.256 61.300 0.218 0.000 1.267 176 I CB 1.533 39.651 38.000 0.196 0.000 1.386 176 I HN 0.511 nan 8.210 nan 0.000 0.476 177 T N 1.428 116.067 114.554 0.142 0.000 2.874 177 T HA 0.174 4.527 4.350 0.004 0.000 0.281 177 T C 1.295 176.054 174.700 0.099 0.000 0.994 177 T CA -0.317 61.843 62.100 0.100 0.000 1.015 177 T CB 1.151 70.068 68.868 0.082 0.000 1.028 177 T HN 0.629 nan 8.240 nan 0.000 0.523 178 S N 0.877 116.619 115.700 0.070 0.000 2.493 178 S HA -0.122 4.351 4.470 0.004 0.000 0.243 178 S C 1.076 175.718 174.600 0.070 0.000 0.991 178 S CA 0.488 58.725 58.200 0.061 0.000 0.957 178 S CB -0.675 62.542 63.200 0.028 0.000 0.756 178 S HN 0.740 nan 8.310 nan 0.000 0.521 179 N N 0.771 119.524 118.700 0.087 0.000 2.276 179 N HA 0.373 5.116 4.740 0.004 0.000 0.212 179 N C -0.272 175.353 175.510 0.192 0.000 1.127 179 N CA 0.265 53.391 53.050 0.126 0.000 0.834 179 N CB 0.216 38.798 38.487 0.158 0.000 1.014 179 N HN 0.546 nan 8.380 nan 0.000 0.491 180 M N 0.117 119.819 119.600 0.171 0.000 2.658 180 M HA 0.505 4.988 4.480 0.004 0.000 0.295 180 M C -1.405 175.020 176.300 0.208 0.000 1.248 180 M CA -1.053 54.325 55.300 0.130 0.000 0.843 180 M CB 2.668 35.334 32.600 0.109 0.000 1.749 180 M HN -0.044 nan 8.290 nan 0.000 0.464 181 F N -0.950 119.056 119.950 0.095 0.000 2.665 181 F HA 0.760 5.288 4.527 0.002 0.000 0.308 181 F C -1.780 174.088 175.800 0.112 0.000 1.112 181 F CA -1.481 56.570 58.000 0.085 0.000 0.972 181 F CB 0.545 39.588 39.000 0.072 0.000 1.295 181 F HN 0.564 nan 8.300 nan 0.000 0.440 182 c N 2.379 121.184 118.600 0.342 0.000 2.366 182 c HA 0.964 5.536 4.570 0.004 0.000 0.345 182 c C 0.162 174.475 174.090 0.372 0.000 1.209 182 c CA -0.225 56.252 56.329 0.246 0.000 2.050 182 c CB 0.557 43.152 42.510 0.142 0.000 2.359 182 c HN 1.150 nan 8.230 nan 0.000 0.527 183 A N 1.856 124.884 122.820 0.346 0.000 2.530 183 A HA 0.646 4.968 4.320 0.004 0.000 0.279 183 A C -1.398 176.265 177.584 0.131 0.000 1.109 183 A CA -0.384 51.775 52.037 0.203 0.000 0.763 183 A CB 0.222 19.305 19.000 0.138 0.000 1.257 183 A HN 0.764 nan 8.150 nan 0.000 0.424 184 Y N 2.406 122.744 120.300 0.064 0.000 2.316 184 Y HA 0.326 4.877 4.550 0.001 0.000 0.331 184 Y C 1.325 177.242 175.900 0.028 0.000 1.083 184 Y CA -0.599 57.526 58.100 0.041 0.000 1.206 184 Y CB 1.032 39.514 38.460 0.036 0.000 1.195 184 Y HN 0.613 nan 8.280 nan 0.000 0.497 185 L N 1.650 122.942 121.223 0.115 0.000 2.376 185 L HA -0.100 4.243 4.340 0.004 0.000 0.219 185 L C 0.998 177.907 176.870 0.066 0.000 1.133 185 L CA 0.984 55.858 54.840 0.058 0.000 0.816 185 L CB -0.171 41.900 42.059 0.019 0.000 0.933 185 L HN 0.689 nan 8.230 nan 0.000 0.449 186 E N 0.271 120.536 120.200 0.109 0.000 2.481 186 E HA 0.166 4.519 4.350 0.004 0.000 0.195 186 E C 0.862 177.499 176.600 0.063 0.000 1.047 186 E CA 0.457 56.900 56.400 0.071 0.000 0.867 186 E CB 0.072 29.813 29.700 0.067 0.000 0.858 186 E HN 0.330 nan 8.360 nan 0.000 0.513 187 G N 2.007 110.866 108.800 0.098 0.000 3.450 187 G HA2 -0.272 3.690 3.960 0.004 0.000 0.668 187 G HA3 -0.272 3.690 3.960 0.004 0.000 0.668 187 G C -0.854 174.073 174.900 0.046 0.000 0.941 187 G CA -0.265 44.882 45.100 0.079 0.000 0.766 187 G HN 0.152 nan 8.290 nan 0.000 0.451 188 K N 0.498 120.914 120.400 0.026 0.000 7.156 188 K HA -0.005 4.318 4.320 0.004 0.000 0.723 188 K C -0.347 176.364 176.600 0.186 0.000 2.501 188 K CA 1.550 57.873 56.287 0.061 0.000 1.807 188 K CB -0.163 32.292 32.500 -0.074 0.000 1.947 188 K HN 1.206 nan 8.250 nan 0.000 0.300 189 D N -0.047 120.440 120.400 0.145 0.000 2.755 189 D HA 0.526 5.169 4.640 0.004 0.000 0.277 189 D C -0.923 175.453 176.300 0.128 0.000 1.261 189 D CA 0.382 54.479 54.000 0.162 0.000 0.759 189 D CB 0.927 41.807 40.800 0.134 0.000 1.279 189 D HN 0.475 nan 8.370 nan 0.000 0.420 190 S N -0.354 115.437 115.700 0.152 0.000 2.645 190 S HA 0.717 5.190 4.470 0.004 0.000 0.266 190 S C 0.222 174.871 174.600 0.082 0.000 1.258 190 S CA -0.023 58.256 58.200 0.131 0.000 0.990 190 S CB 0.719 64.032 63.200 0.188 0.000 0.967 190 S HN 0.707 nan 8.310 nan 0.000 0.556 191 c N -0.095 118.556 118.600 0.085 0.000 3.293 191 c HA 0.524 5.097 4.570 0.004 0.000 0.362 191 c C -1.056 173.109 174.090 0.125 0.000 1.539 191 c CA -0.480 55.897 56.329 0.079 0.000 1.201 191 c CB 1.414 43.952 42.510 0.045 0.000 1.770 191 c HN 0.910 nan 8.230 nan 0.000 0.440 192 Q N 0.610 120.492 119.800 0.138 0.000 2.320 192 Q HA 0.316 4.658 4.340 0.004 0.000 0.311 192 Q C 1.031 177.222 176.000 0.319 0.000 1.083 192 Q CA 1.992 57.923 55.803 0.213 0.000 1.001 192 Q CB 0.196 29.068 28.738 0.224 0.000 1.074 192 Q HN 1.730 nan 8.270 nan 0.000 0.379 193 G N 4.516 113.505 108.800 0.315 0.000 2.195 193 G HA2 -0.191 3.772 3.960 0.004 0.000 0.224 193 G HA3 -0.191 3.772 3.960 0.004 0.000 0.224 193 G C 0.377 175.504 174.900 0.379 0.000 0.990 193 G CA 0.210 45.540 45.100 0.384 0.000 0.639 193 G HN 0.662 nan 8.290 nan 0.000 0.514 194 D N 0.872 121.434 120.400 0.271 0.000 2.360 194 D HA 0.214 4.857 4.640 0.004 0.000 0.210 194 D C 1.259 177.673 176.300 0.190 0.000 1.047 194 D CA 0.518 54.650 54.000 0.221 0.000 0.854 194 D CB 0.256 41.150 40.800 0.158 0.000 0.936 194 D HN 0.314 nan 8.370 nan 0.000 0.514 195 S N -0.338 115.478 115.700 0.194 0.000 2.573 195 S HA 0.239 4.712 4.470 0.004 0.000 0.297 195 S C 1.565 176.205 174.600 0.067 0.000 1.280 195 S CA 0.980 59.286 58.200 0.177 0.000 1.061 195 S CB 0.726 64.099 63.200 0.289 0.000 0.812 195 S HN 0.500 nan 8.310 nan 0.000 0.500 196 G N 2.475 111.303 108.800 0.047 0.000 2.225 196 G HA2 -0.213 3.750 3.960 0.004 0.000 0.254 196 G HA3 -0.213 3.750 3.960 0.004 0.000 0.254 196 G C 0.484 175.430 174.900 0.077 0.000 0.988 196 G CA 0.058 45.163 45.100 0.010 0.000 0.625 196 G HN 1.160 nan 8.290 nan 0.000 0.527 197 G N 1.072 109.942 108.800 0.116 0.000 2.664 197 G HA2 0.500 4.463 3.960 0.004 0.000 0.242 197 G HA3 0.500 4.463 3.960 0.004 0.000 0.242 197 G C -1.596 173.389 174.900 0.142 0.000 1.225 197 G CA 0.075 45.254 45.100 0.131 0.000 0.849 197 G HN 0.413 nan 8.290 nan 0.000 0.581 198 P HA 0.312 nan 4.420 nan 0.000 0.281 198 P C -0.822 176.543 177.300 0.108 0.000 1.249 198 P CA -0.400 62.791 63.100 0.153 0.000 0.810 198 P CB 1.864 33.719 31.700 0.259 0.000 1.008 199 V N 3.411 123.367 119.914 0.069 0.000 2.357 199 V HA 0.173 4.296 4.120 0.004 0.000 0.281 199 V C 0.162 176.264 176.094 0.015 0.000 1.015 199 V CA -0.648 61.654 62.300 0.004 0.000 0.827 199 V CB 1.766 33.558 31.823 -0.051 0.000 1.018 199 V HN 0.267 nan 8.190 nan 0.000 0.432 200 V N 4.101 124.018 119.914 0.006 0.000 2.394 200 V HA 0.495 4.618 4.120 0.004 0.000 0.282 200 V C -0.153 175.924 176.094 -0.027 0.000 1.031 200 V CA -0.302 61.980 62.300 -0.030 0.000 0.881 200 V CB 1.525 33.328 31.823 -0.033 0.000 0.982 200 V HN 0.973 nan 8.190 nan 0.000 0.451 201 c N 2.684 121.255 118.600 -0.049 0.000 2.446 201 c HA 0.588 5.161 4.570 0.004 0.000 0.329 201 c C 0.766 174.825 174.090 -0.051 0.000 1.166 201 c CA -0.853 55.444 56.329 -0.054 0.000 1.341 201 c CB 0.459 42.915 42.510 -0.090 0.000 1.970 201 c HN 0.993 nan 8.230 nan 0.000 0.452 202 S N 1.144 116.823 115.700 -0.036 0.000 3.698 202 S HA -0.097 4.376 4.470 0.004 0.000 0.338 202 S C 1.205 175.786 174.600 -0.031 0.000 1.089 202 S CA 1.646 59.827 58.200 -0.030 0.000 0.991 202 S CB -1.464 61.713 63.200 -0.038 0.000 0.909 202 S HN 2.581 nan 8.310 nan 0.000 0.485 203 G N -0.521 108.261 108.800 -0.029 0.000 2.166 203 G HA2 -0.344 3.619 3.960 0.004 0.000 0.260 203 G HA3 -0.344 3.619 3.960 0.004 0.000 0.260 203 G C 0.010 174.865 174.900 -0.075 0.000 0.986 203 G CA 1.084 46.161 45.100 -0.039 0.000 0.683 203 G HN 0.587 nan 8.290 nan 0.000 0.527 210 Q N 2.101 121.922 119.800 0.035 0.000 2.339 210 Q HA 0.496 4.838 4.340 0.004 0.000 0.205 210 Q C 0.638 176.798 176.000 0.267 0.000 0.925 210 Q CA 0.925 56.776 55.803 0.080 0.000 0.898 210 Q CB 1.469 30.183 28.738 -0.039 0.000 1.013 210 Q HN 0.775 nan 8.270 nan 0.000 0.504 211 G N -0.135 108.826 108.800 0.268 0.000 2.708 211 G HA2 0.678 4.640 3.960 0.004 0.000 0.289 211 G HA3 0.678 4.640 3.960 0.004 0.000 0.289 211 G C -1.417 173.597 174.900 0.189 0.000 1.416 211 G CA -0.587 44.707 45.100 0.323 0.000 0.829 211 G HN 0.020 nan 8.290 nan 0.000 0.480 212 I N 0.305 120.985 120.570 0.184 0.000 2.533 212 I HA 0.267 4.439 4.170 0.004 0.000 0.290 212 I C -0.143 176.122 176.117 0.247 0.000 1.056 212 I CA -1.087 60.319 61.300 0.177 0.000 1.057 212 I CB 2.539 40.611 38.000 0.120 0.000 1.240 212 I HN 0.158 nan 8.210 nan 0.000 0.423 213 V N 4.999 125.080 119.914 0.279 0.000 2.434 213 V HA -0.028 4.094 4.120 0.004 0.000 0.281 213 V C 0.889 177.043 176.094 0.101 0.000 1.005 213 V CA 0.769 63.200 62.300 0.217 0.000 1.089 213 V CB 0.647 32.600 31.823 0.217 0.000 0.978 213 V HN 0.964 nan 8.190 nan 0.000 0.474 214 S N 5.541 121.199 115.700 -0.070 0.000 2.694 214 S HA 0.315 4.788 4.470 0.004 0.000 0.225 214 S C 0.142 174.820 174.600 0.131 0.000 1.012 214 S CA 0.114 58.393 58.200 0.132 0.000 0.896 214 S CB 0.433 63.714 63.200 0.134 0.000 0.838 214 S HN 0.869 nan 8.310 nan 0.000 0.604 215 W N -0.577 120.544 121.300 -0.297 0.000 2.826 215 W HA 0.617 5.284 4.660 0.012 0.000 0.410 215 W C -0.441 175.864 176.519 -0.356 0.000 1.128 215 W CA -0.453 56.702 57.345 -0.318 0.000 1.176 215 W CB 0.256 29.506 29.460 -0.350 0.000 1.475 215 W HN 0.561 nan 8.180 nan 0.000 0.588 216 G N 0.124 108.904 108.800 -0.033 0.000 2.328 216 G HA2 0.409 4.371 3.960 0.004 0.000 0.295 216 G HA3 0.409 4.371 3.960 0.004 0.000 0.295 216 G C -2.049 172.905 174.900 0.090 0.000 1.413 216 G CA -0.205 44.780 45.100 -0.191 0.000 0.817 216 G HN 0.656 nan 8.290 nan 0.000 0.546 220 c N 1.002 119.650 118.600 0.079 0.000 3.246 220 c HA 0.778 5.351 4.570 0.004 0.000 0.204 220 c C -0.463 173.667 174.090 0.067 0.000 1.879 220 c CA -0.606 55.764 56.329 0.069 0.000 1.318 220 c CB -0.782 41.758 42.510 0.050 0.000 2.288 220 c HN 0.580 nan 8.230 nan 0.000 0.530 221 Q N 0.448 120.292 119.800 0.072 0.000 2.852 221 Q HA 0.156 4.499 4.340 0.004 0.000 0.250 221 Q C -1.172 174.853 176.000 0.042 0.000 0.988 221 Q CA -0.388 55.449 55.803 0.056 0.000 0.905 221 Q CB 1.403 30.183 28.738 0.070 0.000 1.896 221 Q HN 0.590 nan 8.270 nan 0.000 0.464 222 K N 1.819 122.233 120.400 0.023 0.000 2.448 222 K HA 0.065 4.388 4.320 0.004 0.000 0.278 222 K C 0.239 176.825 176.600 -0.023 0.000 1.009 222 K CA 0.322 56.615 56.287 0.011 0.000 0.995 222 K CB 0.293 32.796 32.500 0.004 0.000 0.917 222 K HN 0.588 nan 8.250 nan 0.000 0.481 223 N N 2.330 121.009 118.700 -0.035 0.000 2.714 223 N HA -0.168 4.575 4.740 0.004 0.000 0.250 223 N C -1.238 174.155 175.510 -0.195 0.000 1.117 223 N CA 1.020 54.009 53.050 -0.101 0.000 0.719 223 N CB -0.349 38.069 38.487 -0.115 0.000 1.081 223 N HN 0.546 nan 8.380 nan 0.000 0.557 224 K N -0.160 120.178 120.400 -0.104 0.000 3.029 224 K HA 0.276 4.599 4.320 0.004 0.000 0.169 224 K C -2.365 174.302 176.600 0.112 0.000 1.090 224 K CA -1.016 55.223 56.287 -0.080 0.000 0.883 224 K CB 2.050 34.583 32.500 0.055 0.000 1.080 224 K HN 0.138 nan 8.250 nan 0.000 0.613 225 P HA 0.100 nan 4.420 nan 0.000 0.274 225 P C 0.339 177.709 177.300 0.116 0.000 1.256 225 P CA -0.179 62.995 63.100 0.124 0.000 0.795 225 P CB 0.921 32.674 31.700 0.088 0.000 1.038 226 G N -0.212 108.602 108.800 0.022 0.000 2.415 226 G HA2 0.444 4.406 3.960 0.004 0.000 0.269 226 G HA3 0.444 4.406 3.960 0.004 0.000 0.269 226 G C -0.537 174.013 174.900 -0.583 0.000 1.209 226 G CA -0.439 44.478 45.100 -0.306 0.000 0.835 226 G HN 0.327 nan 8.290 nan 0.000 0.534 227 V N 2.038 121.328 119.914 -1.040 0.000 2.472 227 V HA 0.467 4.589 4.120 0.004 0.000 0.290 227 V C -0.827 174.569 176.094 -1.163 0.000 1.037 227 V CA -0.583 61.081 62.300 -1.060 0.000 0.908 227 V CB 0.723 31.542 31.823 -1.673 0.000 0.985 227 V HN 0.640 nan 8.190 nan 0.000 0.454 228 Y N 0.649 120.536 120.300 -0.687 0.000 2.499 228 Y HA 0.481 5.032 4.550 0.002 0.000 0.347 228 Y C 0.749 176.325 175.900 -0.539 0.000 0.987 228 Y CA -0.902 56.802 58.100 -0.659 0.000 1.044 228 Y CB 1.852 39.739 38.460 -0.956 0.000 1.245 228 Y HN 0.517 nan 8.280 nan 0.000 0.461 229 T N 2.458 116.971 114.554 -0.067 0.000 2.870 229 T HA 0.067 4.420 4.350 0.004 0.000 0.300 229 T C 0.014 174.828 174.700 0.190 0.000 0.989 229 T CA -0.497 61.648 62.100 0.075 0.000 1.139 229 T CB 0.169 69.089 68.868 0.086 0.000 0.920 229 T HN 0.376 nan 8.240 nan 0.000 0.537 230 K N 4.106 124.706 120.400 0.333 0.000 2.127 230 K HA 0.197 4.520 4.320 0.004 0.000 0.261 230 K C 1.113 177.956 176.600 0.406 0.000 1.129 230 K CA -0.328 56.235 56.287 0.460 0.000 0.993 230 K CB -0.149 32.583 32.500 0.386 0.000 1.410 230 K HN 0.391 nan 8.250 nan 0.000 0.380 231 V N 3.150 123.294 119.914 0.382 0.000 2.380 231 V HA -0.390 3.732 4.120 0.004 0.000 0.251 231 V C 2.409 178.657 176.094 0.257 0.000 1.063 231 V CA 2.038 64.552 62.300 0.358 0.000 1.055 231 V CB -1.109 30.859 31.823 0.243 0.000 0.657 231 V HN 1.006 nan 8.190 nan 0.000 0.455 232 c N 0.744 119.434 118.600 0.149 0.000 2.401 232 c HA -0.144 4.428 4.570 0.004 0.000 0.286 232 c C 2.225 176.325 174.090 0.016 0.000 1.332 232 c CA 0.926 57.296 56.329 0.069 0.000 1.795 232 c CB -1.726 40.800 42.510 0.026 0.000 1.922 232 c HN 0.622 nan 8.230 nan 0.000 0.520 233 N N -0.109 118.550 118.700 -0.069 0.000 2.463 233 N HA 0.054 4.796 4.740 0.004 0.000 0.181 233 N C 0.594 175.869 175.510 -0.393 0.000 1.078 233 N CA 0.925 53.802 53.050 -0.288 0.000 0.902 233 N CB -0.306 37.880 38.487 -0.501 0.000 0.970 233 N HN 0.755 nan 8.380 nan 0.000 0.451 234 Y N -0.708 119.684 120.300 0.153 0.000 2.531 234 Y HA 0.257 4.809 4.550 0.003 0.000 0.249 234 Y C 1.836 177.900 175.900 0.274 0.000 1.168 234 Y CA -0.332 57.927 58.100 0.264 0.000 1.226 234 Y CB 0.122 38.776 38.460 0.323 0.000 1.177 234 Y HN -0.221 nan 8.280 nan 0.000 0.527 235 V N -0.839 119.221 119.914 0.242 0.000 2.287 235 V HA -0.304 3.818 4.120 0.004 0.000 0.248 235 V C 2.157 178.322 176.094 0.117 0.000 1.053 235 V CA 2.426 64.816 62.300 0.150 0.000 1.027 235 V CB -0.718 31.153 31.823 0.080 0.000 0.646 235 V HN 0.366 nan 8.190 nan 0.000 0.447 236 S N -1.368 114.408 115.700 0.126 0.000 2.356 236 S HA -0.263 4.210 4.470 0.004 0.000 0.223 236 S C 1.504 176.180 174.600 0.127 0.000 1.032 236 S CA 1.901 60.159 58.200 0.097 0.000 1.005 236 S CB -0.509 62.749 63.200 0.097 0.000 0.867 236 S HN 0.773 nan 8.310 nan 0.000 0.449 237 W N 2.439 123.777 121.300 0.064 0.000 2.333 237 W HA -0.149 4.513 4.660 0.004 0.000 0.316 237 W C 1.732 178.253 176.519 0.003 0.000 1.215 237 W CA 1.248 58.630 57.345 0.061 0.000 1.278 237 W CB -0.712 28.855 29.460 0.180 0.000 1.154 237 W HN 0.213 nan 8.180 nan 0.000 0.486 238 I N 0.745 121.234 120.570 -0.135 0.000 2.127 238 I HA -0.377 3.795 4.170 0.004 0.000 0.241 238 I C 2.487 178.347 176.117 -0.429 0.000 1.075 238 I CA 1.965 63.006 61.300 -0.432 0.000 1.334 238 I CB -0.774 37.154 38.000 -0.120 0.000 1.040 238 I HN -0.039 nan 8.210 nan 0.000 0.405 239 K N 0.421 120.682 120.400 -0.232 0.000 2.063 239 K HA -0.225 4.098 4.320 0.004 0.000 0.208 239 K C 2.190 178.641 176.600 -0.247 0.000 1.048 239 K CA 1.499 57.657 56.287 -0.214 0.000 0.928 239 K CB -0.169 32.266 32.500 -0.109 0.000 0.713 239 K HN 0.451 nan 8.250 nan 0.000 0.442 240 Q N -0.204 119.462 119.800 -0.224 0.000 2.046 240 Q HA -0.105 4.237 4.340 0.004 0.000 0.200 240 Q C 2.146 177.972 176.000 -0.290 0.000 0.975 240 Q CA 1.660 57.345 55.803 -0.196 0.000 0.836 240 Q CB -0.227 28.440 28.738 -0.118 0.000 0.896 240 Q HN 0.255 nan 8.270 nan 0.000 0.428 241 T N 1.658 115.931 114.554 -0.468 0.000 2.720 241 T HA -0.127 4.225 4.350 0.004 0.000 0.268 241 T C 1.884 176.224 174.700 -0.600 0.000 1.037 241 T CA 1.052 62.824 62.100 -0.548 0.000 1.144 241 T CB -0.183 68.158 68.868 -0.877 0.000 0.864 241 T HN 0.206 nan 8.240 nan 0.000 0.444 242 I N 1.133 121.237 120.570 -0.777 0.000 2.315 242 I HA -0.106 4.067 4.170 0.004 0.000 0.248 242 I C 2.739 178.616 176.117 -0.400 0.000 1.117 242 I CA 0.852 61.580 61.300 -0.953 0.000 1.404 242 I CB -0.374 37.049 38.000 -0.961 0.000 1.071 242 I HN 0.178 nan 8.210 nan 0.000 0.419 243 A N -0.522 122.131 122.820 -0.279 0.000 2.168 243 A HA -0.046 4.276 4.320 0.004 0.000 0.215 243 A C 1.946 179.483 177.584 -0.078 0.000 1.152 243 A CA 1.325 53.279 52.037 -0.137 0.000 0.716 243 A CB -0.206 18.723 19.000 -0.119 0.000 0.794 243 A HN 0.381 nan 8.150 nan 0.000 0.465 244 S N -0.491 115.157 115.700 -0.087 0.000 2.900 244 S HA 0.242 4.715 4.470 0.004 0.000 0.253 244 S C 0.064 174.679 174.600 0.025 0.000 1.029 244 S CA -0.660 57.524 58.200 -0.028 0.000 1.096 244 S CB 0.098 63.274 63.200 -0.040 0.000 1.067 244 S HN 0.558 nan 8.310 nan 0.000 0.610 245 N N 0.000 118.749 118.700 0.082 0.000 1.763 245 N HA 0.000 4.743 4.740 0.004 0.000 0.220 245 N CA 0.000 53.184 53.050 0.224 0.000 0.885 245 N CB 0.000 38.665 38.487 0.297 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667