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 3ccu_1_L DATA FIRST_RESID 1 DATA SEQUENCE TSKKKRQRGS RTHGGGSHKN RRGAGHRGGR GDAGRDKHEF HNHEPLGKSG DATA SEQUENCE FKRPQKVQEE AATIDVREID ENVTLLAADD VAEXXXXXFR VDVRDVVEEA DATA SEQUENCE DDADYVKVLG AGQVRHELTL IADDFSEGAR EKVEGAGGSV ELTDLGEERQ 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 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.695 174.700 -0.009 0.000 1.109 1 T CA 0.000 62.095 62.100 -0.008 0.000 1.349 1 T CB 0.000 68.862 68.868 -0.010 0.000 0.612 2 S N 2.013 117.707 115.700 -0.009 0.000 2.681 2 S HA 0.480 4.950 4.470 -0.000 0.000 0.270 2 S C 1.447 176.038 174.600 -0.014 0.000 1.209 2 S CA -0.787 57.408 58.200 -0.009 0.000 0.988 2 S CB 1.528 64.726 63.200 -0.004 0.000 1.006 2 S HN 0.793 nan 8.310 nan 0.000 0.558 3 K N 0.808 121.200 120.400 -0.013 0.000 2.026 3 K HA -0.123 4.197 4.320 -0.000 0.000 0.208 3 K C 2.129 178.710 176.600 -0.031 0.000 1.048 3 K CA 1.369 57.643 56.287 -0.021 0.000 0.929 3 K CB -0.341 32.152 32.500 -0.012 0.000 0.713 3 K HN 0.642 nan 8.250 nan 0.000 0.439 4 K N 0.690 121.081 120.400 -0.015 0.000 2.020 4 K HA -0.227 4.093 4.320 -0.000 0.000 0.212 4 K C 2.120 178.704 176.600 -0.026 0.000 1.050 4 K CA 1.859 58.141 56.287 -0.008 0.000 0.929 4 K CB -0.122 32.388 32.500 0.016 0.000 0.714 4 K HN -0.068 nan 8.250 nan 0.000 0.443 5 K N 1.151 121.540 120.400 -0.019 0.000 2.281 5 K HA -0.110 4.210 4.320 -0.000 0.000 0.203 5 K C 1.411 177.988 176.600 -0.039 0.000 1.046 5 K CA 1.375 57.651 56.287 -0.020 0.000 0.938 5 K CB 0.048 32.541 32.500 -0.012 0.000 0.737 5 K HN 0.087 nan 8.250 nan 0.000 0.458 6 R N -0.377 120.090 120.500 -0.055 0.000 2.317 6 R HA 0.091 4.431 4.340 -0.000 0.000 0.208 6 R C 1.264 177.493 176.300 -0.119 0.000 0.914 6 R CA 0.018 56.077 56.100 -0.067 0.000 1.060 6 R CB 0.284 30.553 30.300 -0.052 0.000 1.015 6 R HN 0.192 nan 8.270 nan 0.000 0.498 7 Q N 0.529 120.213 119.800 -0.195 0.000 2.230 7 Q HA 0.005 4.345 4.340 -0.000 0.000 0.202 7 Q C 0.414 176.204 176.000 -0.350 0.000 0.963 7 Q CA 0.746 56.294 55.803 -0.425 0.000 0.866 7 Q CB 0.084 28.309 28.738 -0.853 0.000 0.931 7 Q HN 0.075 nan 8.270 nan 0.000 0.452 8 R N 0.677 121.091 120.500 -0.144 0.000 2.473 8 R HA 0.127 4.467 4.340 -0.000 0.000 0.315 8 R C 0.963 177.246 176.300 -0.027 0.000 0.972 8 R CA 1.043 57.126 56.100 -0.028 0.000 1.047 8 R CB -0.327 29.976 30.300 0.003 0.000 0.932 8 R HN 0.503 nan 8.270 nan 0.000 0.411 9 G N 1.200 110.004 108.800 0.006 0.000 2.201 9 G HA2 -0.337 3.622 3.960 -0.000 0.000 0.212 9 G HA3 -0.337 3.622 3.960 -0.000 0.000 0.212 9 G C 0.765 175.665 174.900 0.000 0.000 0.994 9 G CA 0.382 45.484 45.100 0.003 0.000 0.644 9 G HN 0.595 nan 8.290 nan 0.000 0.508 10 S N 0.071 115.762 115.700 -0.015 0.000 2.527 10 S HA 0.241 4.710 4.470 -0.000 0.000 0.222 10 S C 1.612 176.243 174.600 0.052 0.000 0.985 10 S CA 1.356 59.551 58.200 -0.008 0.000 0.921 10 S CB 0.242 63.399 63.200 -0.072 0.000 0.772 10 S HN 1.503 nan 8.310 nan 0.000 0.529 11 R N 0.310 120.872 120.500 0.102 0.000 1.247 11 R HA -0.288 4.052 4.340 -0.000 0.000 0.031 11 R C 1.368 177.770 176.300 0.171 0.000 0.958 11 R CA 2.642 58.810 56.100 0.113 0.000 1.979 11 R CB -2.666 27.662 30.300 0.046 0.000 0.185 11 R HN 0.660 nan 8.270 nan 0.000 0.728 12 T N -2.362 112.280 114.554 0.147 0.000 3.107 12 T HA 0.127 4.477 4.350 -0.000 0.000 0.249 12 T C 0.552 175.386 174.700 0.223 0.000 1.096 12 T CA 0.749 62.940 62.100 0.151 0.000 1.012 12 T CB -0.324 68.606 68.868 0.103 0.000 0.977 12 T HN 0.628 nan 8.240 nan 0.000 0.527 13 H N 1.095 120.180 119.070 0.024 0.000 2.690 13 H HA -0.224 4.331 4.556 -0.000 0.000 0.309 13 H C 1.559 176.902 175.328 0.025 0.000 1.138 13 H CA 0.525 56.586 56.048 0.022 0.000 1.142 13 H CB -1.628 28.148 29.762 0.023 0.000 1.410 13 H HN 0.815 nan 8.280 nan 0.000 0.409 14 G N -1.420 107.438 108.800 0.096 0.000 2.184 14 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.264 14 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.264 14 G C 1.233 176.180 174.900 0.079 0.000 0.975 14 G CA 0.515 45.655 45.100 0.067 0.000 0.642 14 G HN 0.814 nan 8.290 nan 0.000 0.536 15 G N -0.111 108.748 108.800 0.098 0.000 2.848 15 G HA2 0.497 4.457 3.960 -0.000 0.000 0.208 15 G HA3 0.497 4.457 3.960 -0.000 0.000 0.208 15 G C 1.678 176.619 174.900 0.069 0.000 1.152 15 G CA 1.547 46.704 45.100 0.095 0.000 0.789 15 G HN 2.105 nan 8.290 nan 0.000 0.531 16 G N -0.283 108.552 108.800 0.059 0.000 2.498 16 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.251 16 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.251 16 G C 0.490 175.416 174.900 0.043 0.000 1.170 16 G CA 0.313 45.439 45.100 0.044 0.000 0.944 16 G HN 1.230 nan 8.290 nan 0.000 0.567 17 S N 0.775 116.491 115.700 0.027 0.000 2.563 17 S HA 0.210 4.679 4.470 -0.000 0.000 0.284 17 S C 1.697 176.322 174.600 0.041 0.000 1.331 17 S CA 0.950 59.175 58.200 0.042 0.000 1.047 17 S CB 0.360 63.565 63.200 0.008 0.000 0.859 17 S HN 1.670 nan 8.310 nan 0.000 0.514 18 H N 3.823 122.878 119.070 -0.024 0.000 2.563 18 H HA 0.152 4.708 4.556 -0.000 0.000 0.272 18 H C 0.813 176.110 175.328 -0.052 0.000 1.005 18 H CA 0.950 56.980 56.048 -0.030 0.000 1.171 18 H CB -0.046 29.706 29.762 -0.017 0.000 1.351 18 H HN 0.674 nan 8.280 nan 0.000 0.602 19 K N 0.161 120.289 120.400 -0.454 0.000 2.404 19 K HA 0.033 4.353 4.320 -0.000 0.000 0.194 19 K C 1.094 177.509 176.600 -0.309 0.000 1.023 19 K CA -0.133 55.879 56.287 -0.457 0.000 1.094 19 K CB 0.460 32.778 32.500 -0.303 0.000 0.841 19 K HN 0.242 nan 8.250 nan 0.000 0.523 20 N N 1.586 120.111 118.700 -0.292 0.000 2.131 20 N HA -0.043 4.697 4.740 -0.000 0.000 0.190 20 N C 0.386 175.511 175.510 -0.641 0.000 1.055 20 N CA 0.865 53.628 53.050 -0.478 0.000 0.853 20 N CB -0.114 38.147 38.487 -0.377 0.000 1.035 20 N HN -0.002 nan 8.380 nan 0.000 0.440 21 R N 2.100 122.401 120.500 -0.331 0.000 3.152 21 R HA 0.083 4.423 4.340 -0.000 0.000 0.209 21 R C 0.748 177.015 176.300 -0.054 0.000 1.649 21 R CA 0.282 56.338 56.100 -0.075 0.000 1.185 21 R CB 0.141 30.465 30.300 0.040 0.000 1.258 21 R HN 0.253 nan 8.270 nan 0.000 0.656 22 R N -0.187 120.276 120.500 -0.062 0.000 2.328 22 R HA 0.352 4.692 4.340 -0.000 0.000 0.114 22 R C 1.164 177.477 176.300 0.022 0.000 1.543 22 R CA -0.317 55.763 56.100 -0.034 0.000 1.352 22 R CB -0.182 30.076 30.300 -0.069 0.000 1.142 22 R HN 0.425 nan 8.270 nan 0.000 0.443 23 G N -0.520 108.293 108.800 0.022 0.000 2.582 23 G HA2 0.317 4.277 3.960 -0.000 0.000 0.232 23 G HA3 0.317 4.277 3.960 -0.000 0.000 0.232 23 G C 0.564 175.502 174.900 0.063 0.000 1.458 23 G CA 0.203 45.325 45.100 0.036 0.000 1.062 23 G HN 0.481 nan 8.290 nan 0.000 0.566 24 A N -0.937 121.912 122.820 0.048 0.000 2.172 24 A HA 0.163 4.483 4.320 -0.000 0.000 0.216 24 A C 2.385 180.009 177.584 0.066 0.000 1.154 24 A CA 1.880 53.949 52.037 0.053 0.000 0.701 24 A CB -0.771 18.253 19.000 0.039 0.000 0.789 24 A HN 0.910 nan 8.150 nan 0.000 0.465 25 G N -1.291 107.548 108.800 0.065 0.000 2.422 25 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.218 25 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.218 25 G C 1.461 176.429 174.900 0.113 0.000 1.140 25 G CA 1.182 46.319 45.100 0.062 0.000 0.775 25 G HN 0.686 nan 8.290 nan 0.000 0.545 26 H N 0.771 119.844 119.070 0.004 0.000 2.521 26 H HA 0.145 4.701 4.556 -0.000 0.000 0.286 26 H C 2.345 177.687 175.328 0.023 0.000 1.034 26 H CA 0.786 56.838 56.048 0.007 0.000 1.278 26 H CB 0.083 29.845 29.762 -0.001 0.000 1.386 26 H HN 0.297 nan 8.280 nan 0.000 0.567 27 R N -1.187 119.338 120.500 0.041 0.000 2.334 27 R HA 0.187 4.527 4.340 -0.000 0.000 0.212 27 R C 0.842 177.180 176.300 0.063 0.000 0.897 27 R CA 0.489 56.582 56.100 -0.012 0.000 1.056 27 R CB 0.672 30.973 30.300 0.001 0.000 1.046 27 R HN 0.374 nan 8.270 nan 0.000 0.513 28 G N 1.121 109.983 108.800 0.103 0.000 2.160 28 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.244 28 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.244 28 G C 0.341 175.384 174.900 0.238 0.000 1.022 28 G CA 0.144 45.356 45.100 0.187 0.000 0.741 28 G HN 0.752 nan 8.290 nan 0.000 0.508 29 G N -1.822 107.053 108.800 0.125 0.000 2.479 29 G HA2 0.268 4.228 3.960 -0.000 0.000 0.686 29 G HA3 0.268 4.228 3.960 -0.000 0.000 0.686 29 G C -0.473 174.469 174.900 0.070 0.000 1.295 29 G CA -0.178 44.983 45.100 0.103 0.000 0.922 29 G HN 0.806 nan 8.290 nan 0.000 0.582 30 R N 0.364 120.895 120.500 0.052 0.000 2.349 30 R HA 0.561 4.901 4.340 -0.000 0.000 0.299 30 R C 1.329 177.649 176.300 0.033 0.000 1.027 30 R CA 0.832 56.955 56.100 0.037 0.000 0.958 30 R CB 1.118 31.435 30.300 0.029 0.000 1.047 30 R HN 2.267 nan 8.270 nan 0.000 0.468 31 G N 2.565 111.382 108.800 0.028 0.000 2.591 31 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.298 31 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.298 31 G C 0.212 175.135 174.900 0.038 0.000 1.195 31 G CA 0.383 45.500 45.100 0.028 0.000 0.989 31 G HN 0.664 nan 8.290 nan 0.000 0.551 32 D N 2.474 122.899 120.400 0.042 0.000 2.324 32 D HA 0.430 5.070 4.640 -0.000 0.000 0.235 32 D C 1.510 177.806 176.300 -0.007 0.000 1.095 32 D CA 0.919 54.952 54.000 0.056 0.000 0.871 32 D CB -0.504 40.343 40.800 0.077 0.000 0.906 32 D HN 0.860 nan 8.370 nan 0.000 0.522 33 A N -0.307 122.516 122.820 0.005 0.000 2.587 33 A HA 0.342 4.662 4.320 -0.000 0.000 0.235 33 A C 1.585 179.122 177.584 -0.078 0.000 1.044 33 A CA 0.861 52.901 52.037 0.004 0.000 0.754 33 A CB -0.024 19.015 19.000 0.065 0.000 0.968 33 A HN 0.390 nan 8.150 nan 0.000 0.509 34 G N 2.091 110.832 108.800 -0.098 0.000 2.143 34 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.248 34 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.248 34 G C 0.718 175.389 174.900 -0.382 0.000 0.991 34 G CA 0.957 45.866 45.100 -0.318 0.000 0.689 34 G HN 1.627 nan 8.290 nan 0.000 0.522 35 R N 0.681 120.970 120.500 -0.351 0.000 2.341 35 R HA 0.103 4.442 4.340 -0.000 0.000 0.213 35 R C 1.315 177.379 176.300 -0.392 0.000 1.082 35 R CA 1.893 57.606 56.100 -0.646 0.000 1.017 35 R CB -0.168 29.621 30.300 -0.851 0.000 0.860 35 R HN 0.468 nan 8.270 nan 0.000 0.473 36 D N -1.803 118.486 120.400 -0.184 0.000 2.582 36 D HA 0.161 4.801 4.640 -0.000 0.000 0.246 36 D C 0.256 176.533 176.300 -0.040 0.000 1.334 36 D CA -0.359 53.592 54.000 -0.081 0.000 0.805 36 D CB 0.393 41.141 40.800 -0.088 0.000 1.087 36 D HN -0.015 nan 8.370 nan 0.000 0.499 37 K N 0.322 120.720 120.400 -0.002 0.000 4.110 37 K HA 0.106 4.425 4.320 -0.000 0.000 0.278 37 K C 1.813 178.534 176.600 0.202 0.000 1.347 37 K CA 0.101 56.439 56.287 0.085 0.000 1.625 37 K CB -0.535 32.053 32.500 0.148 0.000 2.825 37 K HN 0.099 nan 8.250 nan 0.000 0.700 38 H N 1.137 120.276 119.070 0.114 0.000 2.462 38 H HA 0.153 4.709 4.556 -0.000 0.000 0.292 38 H C -0.040 175.374 175.328 0.142 0.000 1.049 38 H CA 0.916 57.047 56.048 0.138 0.000 1.334 38 H CB 0.260 30.076 29.762 0.091 0.000 1.404 38 H HN 0.303 nan 8.280 nan 0.000 0.544 39 E N 0.817 120.875 120.200 -0.235 0.000 2.815 39 E HA 0.101 4.451 4.350 -0.000 0.000 0.211 39 E C 0.364 176.914 176.600 -0.083 0.000 1.004 39 E CA -0.486 55.845 56.400 -0.116 0.000 1.173 39 E CB -0.001 29.602 29.700 -0.162 0.000 1.163 39 E HN 0.455 nan 8.360 nan 0.000 0.449 40 F N -0.046 119.787 119.950 -0.195 0.000 2.293 40 F HA -0.029 4.498 4.527 -0.000 0.000 0.300 40 F C 1.000 176.766 175.800 -0.057 0.000 1.086 40 F CA 0.276 58.157 58.000 -0.199 0.000 1.375 40 F CB -0.484 38.360 39.000 -0.260 0.000 1.045 40 F HN -0.000 nan 8.300 nan 0.000 0.516 41 H N 2.508 121.115 119.070 -0.771 0.000 3.094 41 H HA -0.028 4.527 4.556 -0.000 0.000 0.320 41 H C 0.427 175.671 175.328 -0.139 0.000 1.000 41 H CA 0.818 56.548 56.048 -0.530 0.000 1.413 41 H CB -0.320 29.127 29.762 -0.526 0.000 1.405 41 H HN 0.461 nan 8.280 nan 0.000 0.586 42 N N 0.788 119.506 118.700 0.031 0.000 2.725 42 N HA -0.220 4.519 4.740 -0.000 0.000 0.249 42 N C -0.885 174.592 175.510 -0.056 0.000 1.103 42 N CA 0.346 53.391 53.050 -0.009 0.000 0.707 42 N CB -1.151 37.301 38.487 -0.057 0.000 1.043 42 N HN 0.633 nan 8.380 nan 0.000 0.553 43 H N 0.259 119.335 119.070 0.011 0.000 2.492 43 H HA 0.313 4.869 4.556 -0.000 0.000 0.345 43 H C -0.141 175.203 175.328 0.028 0.000 1.136 43 H CA -0.633 55.423 56.048 0.013 0.000 1.202 43 H CB 1.000 30.772 29.762 0.017 0.000 1.524 43 H HN 0.089 nan 8.280 nan 0.000 0.506 44 E N 4.449 124.735 120.200 0.142 0.000 2.384 44 E HA 0.053 4.403 4.350 -0.000 0.000 0.266 44 E C -1.951 174.708 176.600 0.097 0.000 1.012 44 E CA -1.642 54.813 56.400 0.091 0.000 0.901 44 E CB 0.383 30.117 29.700 0.057 0.000 0.967 44 E HN 0.453 nan 8.360 nan 0.000 0.435 45 P HA -0.064 nan 4.420 nan 0.000 0.267 45 P C -0.251 177.068 177.300 0.031 0.000 1.200 45 P CA 0.255 63.384 63.100 0.048 0.000 0.772 45 P CB 0.612 32.333 31.700 0.035 0.000 0.855 46 L N 1.356 122.587 121.223 0.013 0.000 2.461 46 L HA 0.460 4.800 4.340 -0.000 0.000 0.272 46 L C 1.303 178.176 176.870 0.005 0.000 1.197 46 L CA 0.938 55.780 54.840 0.003 0.000 0.836 46 L CB -0.301 41.749 42.059 -0.014 0.000 1.105 46 L HN 0.846 nan 8.230 nan 0.000 0.477 47 G N 1.962 110.766 108.800 0.007 0.000 2.340 47 G HA2 -0.009 3.951 3.960 -0.000 0.000 0.527 47 G HA3 -0.009 3.951 3.960 -0.000 0.000 0.527 47 G C -1.606 173.302 174.900 0.014 0.000 1.381 47 G CA -0.957 44.148 45.100 0.009 0.000 1.001 47 G HN 0.455 nan 8.290 nan 0.000 0.626 48 K N -0.344 120.066 120.400 0.016 0.000 2.123 48 K HA 0.756 5.076 4.320 -0.000 0.000 0.259 48 K C -0.489 176.128 176.600 0.029 0.000 0.960 48 K CA -0.659 55.642 56.287 0.023 0.000 0.872 48 K CB 1.931 34.446 32.500 0.025 0.000 1.079 48 K HN 0.573 nan 8.250 nan 0.000 0.440 49 S N 1.060 116.781 115.700 0.035 0.000 2.668 49 S HA 0.596 5.066 4.470 -0.000 0.000 0.277 49 S C -0.265 174.370 174.600 0.059 0.000 1.170 49 S CA 0.309 58.534 58.200 0.041 0.000 0.994 49 S CB 0.845 64.062 63.200 0.029 0.000 1.051 49 S HN 0.969 nan 8.310 nan 0.000 0.484 50 G N 3.629 112.487 108.800 0.097 0.000 2.645 50 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.246 50 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.246 50 G C -0.561 174.489 174.900 0.251 0.000 1.322 50 G CA 0.402 45.606 45.100 0.174 0.000 0.898 50 G HN 1.903 nan 8.290 nan 0.000 0.573 51 F N -2.183 117.769 119.950 0.003 0.000 2.715 51 F HA 0.904 5.431 4.527 -0.000 0.000 0.318 51 F C -0.578 175.224 175.800 0.003 0.000 1.141 51 F CA -1.419 56.583 58.000 0.003 0.000 0.950 51 F CB 1.481 40.483 39.000 0.003 0.000 1.374 51 F HN 0.600 nan 8.300 nan 0.000 0.477 52 K N 1.416 121.710 120.400 -0.176 0.000 2.375 52 K HA 0.544 4.864 4.320 -0.000 0.000 0.249 52 K C -1.164 175.382 176.600 -0.091 0.000 0.942 52 K CA -1.044 55.085 56.287 -0.264 0.000 0.806 52 K CB 2.764 35.201 32.500 -0.105 0.000 1.227 52 K HN 0.623 nan 8.250 nan 0.000 0.430 53 R N 1.982 122.406 120.500 -0.126 0.000 2.457 53 R HA 0.299 4.639 4.340 -0.000 0.000 0.284 53 R C -2.249 174.061 176.300 0.017 0.000 1.024 53 R CA -1.915 54.202 56.100 0.029 0.000 1.025 53 R CB 0.491 30.808 30.300 0.028 0.000 1.063 53 R HN 0.400 nan 8.270 nan 0.000 0.493 54 P HA -0.070 nan 4.420 nan 0.000 0.263 54 P C -0.293 177.014 177.300 0.012 0.000 1.195 54 P CA 0.314 63.429 63.100 0.025 0.000 0.762 54 P CB 0.677 32.397 31.700 0.032 0.000 0.799 55 Q N 2.824 122.626 119.800 0.003 0.000 2.173 55 Q HA -0.226 4.113 4.340 -0.000 0.000 0.208 55 Q C 1.674 177.676 176.000 0.003 0.000 0.989 55 Q CA 2.007 57.809 55.803 -0.003 0.000 0.872 55 Q CB -0.412 28.323 28.738 -0.006 0.000 0.909 55 Q HN 0.628 nan 8.270 nan 0.000 0.420 56 K N -0.228 120.177 120.400 0.008 0.000 2.525 56 K HA 0.045 4.365 4.320 -0.000 0.000 0.192 56 K C 0.931 177.541 176.600 0.016 0.000 1.029 56 K CA 0.596 56.890 56.287 0.011 0.000 1.029 56 K CB 0.474 32.981 32.500 0.010 0.000 0.814 56 K HN -0.023 nan 8.250 nan 0.000 0.503 57 V N 1.231 121.156 119.914 0.018 0.000 3.319 57 V HA 0.067 4.187 4.120 -0.000 0.000 0.317 57 V C -0.093 176.016 176.094 0.026 0.000 1.411 57 V CA -0.167 62.148 62.300 0.025 0.000 1.112 57 V CB -0.197 31.645 31.823 0.032 0.000 1.031 57 V HN 0.295 nan 8.190 nan 0.000 0.448 58 Q N 0.944 120.755 119.800 0.018 0.000 2.307 58 Q HA 0.474 4.814 4.340 -0.000 0.000 0.262 58 Q C -0.585 175.429 176.000 0.024 0.000 0.961 58 Q CA -0.178 55.634 55.803 0.015 0.000 0.882 58 Q CB 2.084 30.820 28.738 -0.003 0.000 1.264 58 Q HN 0.515 nan 8.270 nan 0.000 0.446 59 E N 1.698 121.923 120.200 0.043 0.000 2.277 59 E HA 0.219 4.569 4.350 -0.000 0.000 0.274 59 E C -0.770 175.844 176.600 0.025 0.000 1.022 59 E CA -0.427 56.014 56.400 0.069 0.000 0.853 59 E CB 1.430 31.224 29.700 0.157 0.000 1.086 59 E HN 0.385 nan 8.360 nan 0.000 0.397 60 E N 1.708 121.896 120.200 -0.019 0.000 2.279 60 E HA 0.404 4.754 4.350 -0.000 0.000 0.252 60 E C -1.564 174.898 176.600 -0.229 0.000 0.894 60 E CA -0.649 55.693 56.400 -0.096 0.000 0.785 60 E CB 1.131 30.788 29.700 -0.072 0.000 1.237 60 E HN 0.574 nan 8.360 nan 0.000 0.418 61 A N 3.037 125.618 122.820 -0.399 0.000 2.354 61 A HA 0.652 4.972 4.320 -0.000 0.000 0.269 61 A C -0.068 177.279 177.584 -0.395 0.000 1.109 61 A CA -0.107 51.495 52.037 -0.726 0.000 0.800 61 A CB 0.978 19.313 19.000 -1.108 0.000 1.045 61 A HN 0.626 nan 8.150 nan 0.000 0.489 62 A N 2.599 125.212 122.820 -0.345 0.000 2.279 62 A HA 0.593 4.913 4.320 -0.000 0.000 0.306 62 A C 0.675 178.145 177.584 -0.190 0.000 1.300 62 A CA 0.189 52.105 52.037 -0.202 0.000 0.925 62 A CB -0.428 18.484 19.000 -0.147 0.000 1.152 62 A HN 1.329 nan 8.150 nan 0.000 0.544 63 T N 0.218 114.684 114.554 -0.147 0.000 2.944 63 T HA 0.760 5.110 4.350 -0.000 0.000 0.284 63 T C -0.230 174.420 174.700 -0.084 0.000 1.010 63 T CA -0.694 61.336 62.100 -0.117 0.000 1.025 63 T CB 1.240 70.050 68.868 -0.096 0.000 1.079 63 T HN 0.888 nan 8.240 nan 0.000 0.516 64 I N 0.553 121.081 120.570 -0.069 0.000 2.731 64 I HA 0.288 4.458 4.170 -0.000 0.000 0.289 64 I C -1.678 174.422 176.117 -0.029 0.000 1.399 64 I CA -0.778 60.493 61.300 -0.049 0.000 1.048 64 I CB 2.045 40.015 38.000 -0.050 0.000 1.345 64 I HN 0.698 nan 8.210 nan 0.000 0.425 65 D N 5.966 126.356 120.400 -0.017 0.000 2.264 65 D HA 0.177 4.817 4.640 -0.000 0.000 0.249 65 D C 1.398 177.703 176.300 0.007 0.000 1.070 65 D CA -0.146 53.854 54.000 -0.000 0.000 0.912 65 D CB 2.346 43.145 40.800 -0.001 0.000 1.193 65 D HN 0.467 nan 8.370 nan 0.000 0.427 66 V N 1.704 121.634 119.914 0.027 0.000 2.380 66 V HA -0.286 3.833 4.120 -0.000 0.000 0.251 66 V C 2.327 178.428 176.094 0.011 0.000 1.063 66 V CA 1.811 64.131 62.300 0.032 0.000 1.055 66 V CB -0.750 31.104 31.823 0.051 0.000 0.657 66 V HN 0.612 nan 8.190 nan 0.000 0.455 67 R N 0.903 121.408 120.500 0.009 0.000 2.103 67 R HA -0.287 4.053 4.340 -0.000 0.000 0.242 67 R C 2.457 178.747 176.300 -0.016 0.000 1.142 67 R CA 2.387 58.487 56.100 0.001 0.000 0.960 67 R CB -0.490 29.811 30.300 0.003 0.000 0.858 67 R HN 0.791 nan 8.270 nan 0.000 0.439 68 E N 0.255 120.443 120.200 -0.020 0.000 2.072 68 E HA -0.172 4.178 4.350 -0.000 0.000 0.191 68 E C 2.041 178.610 176.600 -0.052 0.000 0.985 68 E CA 1.468 57.848 56.400 -0.033 0.000 0.801 68 E CB -0.070 29.611 29.700 -0.031 0.000 0.750 68 E HN 0.487 nan 8.360 nan 0.000 0.452 69 I N 0.903 121.444 120.570 -0.048 0.000 2.133 69 I HA -0.243 3.927 4.170 -0.000 0.000 0.238 69 I C 2.345 178.386 176.117 -0.127 0.000 1.074 69 I CA 1.640 62.898 61.300 -0.071 0.000 1.342 69 I CB -0.406 37.572 38.000 -0.037 0.000 1.053 69 I HN 0.142 nan 8.210 nan 0.000 0.404 70 D N 0.830 121.169 120.400 -0.103 0.000 2.149 70 D HA -0.220 4.419 4.640 -0.000 0.000 0.198 70 D C 2.048 178.236 176.300 -0.187 0.000 0.990 70 D CA 1.293 55.202 54.000 -0.151 0.000 0.839 70 D CB 0.072 40.860 40.800 -0.019 0.000 0.948 70 D HN 0.312 nan 8.370 nan 0.000 0.460 71 E N -0.757 119.380 120.200 -0.104 0.000 2.274 71 E HA -0.047 4.303 4.350 -0.000 0.000 0.194 71 E C 0.561 177.089 176.600 -0.121 0.000 0.996 71 E CA 0.456 56.808 56.400 -0.080 0.000 0.840 71 E CB 0.131 29.805 29.700 -0.043 0.000 0.772 71 E HN 0.340 nan 8.360 nan 0.000 0.491 72 N N 0.408 119.011 118.700 -0.161 0.000 2.338 72 N HA 0.008 4.748 4.740 -0.000 0.000 0.251 72 N C 1.420 176.778 175.510 -0.254 0.000 1.199 72 N CA 0.175 53.127 53.050 -0.164 0.000 0.879 72 N CB 1.207 39.627 38.487 -0.112 0.000 1.159 72 N HN 0.036 nan 8.380 nan 0.000 0.514 73 V N -0.726 118.931 119.914 -0.427 0.000 2.295 73 V HA -0.198 3.922 4.120 -0.000 0.000 0.246 73 V C 2.616 178.341 176.094 -0.616 0.000 1.049 73 V CA 2.254 64.136 62.300 -0.695 0.000 1.024 73 V CB -1.724 29.355 31.823 -1.240 0.000 0.648 73 V HN 0.291 nan 8.190 nan 0.000 0.447 74 T N -0.439 113.869 114.554 -0.409 0.000 2.788 74 T HA -0.084 4.266 4.350 -0.000 0.000 0.268 74 T C 1.935 176.587 174.700 -0.081 0.000 1.044 74 T CA 1.902 63.913 62.100 -0.147 0.000 1.139 74 T CB -0.760 68.094 68.868 -0.024 0.000 0.867 74 T HN 0.477 nan 8.240 nan 0.000 0.454 75 L N 0.096 121.257 121.223 -0.103 0.000 2.141 75 L HA 0.208 4.548 4.340 -0.000 0.000 0.209 75 L C 1.594 178.429 176.870 -0.058 0.000 1.094 75 L CA 0.711 55.513 54.840 -0.063 0.000 0.763 75 L CB -0.587 41.434 42.059 -0.063 0.000 0.908 75 L HN 0.254 nan 8.230 nan 0.000 0.437 76 L N 0.851 122.017 121.223 -0.095 0.000 2.727 76 L HA 0.144 4.484 4.340 -0.000 0.000 0.237 76 L C 1.725 178.585 176.870 -0.017 0.000 1.370 76 L CA -0.466 54.334 54.840 -0.065 0.000 1.248 76 L CB -0.025 41.975 42.059 -0.097 0.000 1.556 76 L HN 0.109 nan 8.230 nan 0.000 0.420 77 A N 0.626 123.452 122.820 0.011 0.000 2.066 77 A HA 0.004 4.323 4.320 -0.000 0.000 0.218 77 A C 2.283 179.896 177.584 0.048 0.000 1.157 77 A CA 1.205 53.275 52.037 0.054 0.000 0.670 77 A CB -0.048 18.981 19.000 0.049 0.000 0.804 77 A HN 0.562 nan 8.150 nan 0.000 0.453 78 A N -0.467 122.369 122.820 0.026 0.000 2.239 78 A HA 0.221 4.541 4.320 -0.000 0.000 0.209 78 A C -0.117 177.484 177.584 0.028 0.000 1.171 78 A CA 0.621 52.671 52.037 0.023 0.000 0.768 78 A CB -0.327 18.680 19.000 0.011 0.000 0.790 78 A HN 0.502 nan 8.150 nan 0.000 0.478 79 D N -0.733 119.692 120.400 0.042 0.000 2.433 79 D HA 0.435 5.075 4.640 -0.000 0.000 0.236 79 D C -1.180 175.173 176.300 0.088 0.000 1.026 79 D CA -0.649 53.382 54.000 0.052 0.000 0.884 79 D CB 0.853 41.676 40.800 0.038 0.000 1.384 79 D HN 0.033 nan 8.370 nan 0.000 0.477 80 D N 0.091 120.538 120.400 0.080 0.000 2.877 80 D HA 0.046 4.686 4.640 -0.000 0.000 0.220 80 D C -0.488 175.890 176.300 0.130 0.000 1.089 80 D CA 0.754 54.804 54.000 0.084 0.000 0.811 80 D CB 0.413 41.252 40.800 0.065 0.000 1.162 80 D HN -0.059 nan 8.370 nan 0.000 0.513 81 V N 2.623 122.580 119.914 0.072 0.000 2.225 81 V HA 0.485 4.605 4.120 -0.000 0.000 0.264 81 V C 0.790 176.820 176.094 -0.106 0.000 1.067 81 V CA -0.575 61.719 62.300 -0.010 0.000 0.903 81 V CB 0.427 32.245 31.823 -0.007 0.000 1.136 81 V HN 0.694 nan 8.190 nan 0.000 0.456 82 A N 3.148 125.914 122.820 -0.091 0.000 2.372 82 A HA 0.517 4.837 4.320 -0.000 0.000 0.271 82 A C 0.854 178.353 177.584 -0.142 0.000 1.470 82 A CA -0.269 51.719 52.037 -0.083 0.000 0.827 82 A CB 0.128 19.109 19.000 -0.033 0.000 1.405 82 A HN 0.826 nan 8.150 nan 0.000 0.536 90 R N 1.963 122.587 120.500 0.207 0.000 2.409 90 R HA 0.812 5.152 4.340 -0.000 0.000 0.313 90 R C -2.310 174.060 176.300 0.116 0.000 0.953 90 R CA -0.585 55.591 56.100 0.126 0.000 0.849 90 R CB 1.931 32.277 30.300 0.077 0.000 1.171 90 R HN 0.634 nan 8.270 nan 0.000 0.458 91 V N 4.199 124.172 119.914 0.099 0.000 2.577 91 V HA 0.257 4.376 4.120 -0.000 0.000 0.303 91 V C -1.310 174.826 176.094 0.071 0.000 1.042 91 V CA -0.776 61.566 62.300 0.072 0.000 0.872 91 V CB 1.972 33.821 31.823 0.043 0.000 0.998 91 V HN 0.802 nan 8.190 nan 0.000 0.423 92 D N 4.950 125.384 120.400 0.056 0.000 2.374 92 D HA 0.211 4.851 4.640 -0.000 0.000 0.240 92 D C 1.112 177.433 176.300 0.035 0.000 1.229 92 D CA 0.106 54.139 54.000 0.054 0.000 0.895 92 D CB 1.612 42.437 40.800 0.043 0.000 1.046 92 D HN 0.334 nan 8.370 nan 0.000 0.498 93 V N 5.123 125.059 119.914 0.036 0.000 2.453 93 V HA -0.295 3.825 4.120 -0.000 0.000 0.252 93 V C 2.429 178.514 176.094 -0.015 0.000 1.068 93 V CA 1.741 64.043 62.300 0.002 0.000 1.070 93 V CB -0.566 31.243 31.823 -0.024 0.000 0.664 93 V HN 0.588 nan 8.190 nan 0.000 0.461 94 R N 0.269 120.764 120.500 -0.008 0.000 2.127 94 R HA -0.162 4.178 4.340 -0.000 0.000 0.238 94 R C 1.722 178.016 176.300 -0.009 0.000 1.134 94 R CA 1.644 57.737 56.100 -0.011 0.000 0.975 94 R CB -0.346 29.955 30.300 0.002 0.000 0.865 94 R HN 0.569 nan 8.270 nan 0.000 0.447 95 D N -0.598 119.801 120.400 -0.002 0.000 2.340 95 D HA -0.014 4.625 4.640 -0.000 0.000 0.220 95 D C 1.477 177.771 176.300 -0.010 0.000 1.039 95 D CA 0.507 54.505 54.000 -0.003 0.000 0.866 95 D CB 0.462 41.265 40.800 0.005 0.000 0.913 95 D HN 0.072 nan 8.370 nan 0.000 0.523 96 V N 0.005 119.910 119.914 -0.015 0.000 2.627 96 V HA 0.008 4.128 4.120 -0.000 0.000 0.239 96 V C 1.126 177.202 176.094 -0.030 0.000 1.077 96 V CA 0.200 62.486 62.300 -0.023 0.000 1.103 96 V CB 0.087 31.894 31.823 -0.026 0.000 0.802 96 V HN -0.090 nan 8.190 nan 0.000 0.482 97 V N 2.429 122.322 119.914 -0.035 0.000 2.540 97 V HA 0.020 4.140 4.120 -0.000 0.000 0.297 97 V C 0.501 176.572 176.094 -0.038 0.000 1.024 97 V CA 0.053 62.327 62.300 -0.042 0.000 1.105 97 V CB -0.279 31.510 31.823 -0.056 0.000 0.938 97 V HN 0.507 nan 8.190 nan 0.000 0.482 98 E N 3.446 123.623 120.200 -0.038 0.000 2.392 98 E HA 0.257 4.607 4.350 -0.000 0.000 0.259 98 E C 0.317 176.894 176.600 -0.039 0.000 1.108 98 E CA -0.265 56.115 56.400 -0.034 0.000 0.916 98 E CB 0.259 29.940 29.700 -0.031 0.000 0.989 98 E HN 0.779 nan 8.360 nan 0.000 0.432 99 E N -0.811 119.369 120.200 -0.034 0.000 2.513 99 E HA -0.287 4.063 4.350 -0.000 0.000 0.257 99 E C 0.158 176.731 176.600 -0.044 0.000 1.098 99 E CA 0.426 56.803 56.400 -0.038 0.000 0.752 99 E CB -1.597 28.078 29.700 -0.043 0.000 1.324 99 E HN 0.555 nan 8.360 nan 0.000 0.403 100 A N -0.034 122.763 122.820 -0.037 0.000 2.132 100 A HA -0.054 4.266 4.320 -0.000 0.000 0.213 100 A C 1.614 179.183 177.584 -0.025 0.000 1.154 100 A CA 0.875 52.889 52.037 -0.038 0.000 0.753 100 A CB 0.225 19.206 19.000 -0.032 0.000 0.826 100 A HN 0.276 nan 8.150 nan 0.000 0.469 101 D N 1.413 121.801 120.400 -0.020 0.000 2.084 101 D HA -0.147 4.493 4.640 -0.000 0.000 0.199 101 D C 0.875 177.168 176.300 -0.013 0.000 0.981 101 D CA 1.475 55.467 54.000 -0.013 0.000 0.841 101 D CB -0.696 40.098 40.800 -0.011 0.000 0.997 101 D HN 0.656 nan 8.370 nan 0.000 0.454 102 D N 1.058 121.447 120.400 -0.018 0.000 2.371 102 D HA 0.080 4.720 4.640 -0.000 0.000 0.234 102 D C 0.353 176.638 176.300 -0.026 0.000 1.049 102 D CA 0.014 54.003 54.000 -0.018 0.000 0.907 102 D CB 0.023 40.811 40.800 -0.020 0.000 0.891 102 D HN 0.013 nan 8.370 nan 0.000 0.531 103 A N 0.525 123.325 122.820 -0.034 0.000 2.303 103 A HA 0.245 4.565 4.320 -0.000 0.000 0.317 103 A C 0.508 178.078 177.584 -0.024 0.000 1.149 103 A CA -0.555 51.448 52.037 -0.057 0.000 0.822 103 A CB 1.172 20.118 19.000 -0.091 0.000 1.131 103 A HN -0.107 nan 8.150 nan 0.000 0.493 104 D N -0.955 119.434 120.400 -0.019 0.000 2.224 104 D HA 0.120 4.760 4.640 -0.000 0.000 0.205 104 D C -0.104 176.323 176.300 0.212 0.000 0.965 104 D CA 2.356 56.410 54.000 0.091 0.000 0.852 104 D CB 0.014 40.904 40.800 0.149 0.000 0.947 104 D HN 0.614 nan 8.370 nan 0.000 0.494 105 Y N -4.251 116.029 120.300 -0.033 0.000 2.732 105 Y HA 0.455 5.005 4.550 -0.000 0.000 0.342 105 Y C -1.778 174.085 175.900 -0.061 0.000 1.203 105 Y CA -1.517 56.556 58.100 -0.044 0.000 1.092 105 Y CB 0.742 39.176 38.460 -0.043 0.000 1.345 105 Y HN -0.375 nan 8.280 nan 0.000 0.458 106 V N 2.431 122.381 119.914 0.059 0.000 2.435 106 V HA 0.543 4.663 4.120 -0.000 0.000 0.290 106 V C -0.515 175.540 176.094 -0.065 0.000 1.030 106 V CA -0.766 61.487 62.300 -0.078 0.000 0.881 106 V CB 1.396 33.178 31.823 -0.068 0.000 0.983 106 V HN 0.729 nan 8.190 nan 0.000 0.445 107 K N 3.324 123.631 120.400 -0.155 0.000 2.397 107 K HA 0.692 5.012 4.320 -0.000 0.000 0.253 107 K C -1.623 174.866 176.600 -0.185 0.000 0.932 107 K CA -0.578 55.616 56.287 -0.155 0.000 0.795 107 K CB 2.276 34.742 32.500 -0.055 0.000 1.159 107 K HN 0.460 nan 8.250 nan 0.000 0.424 108 V N 6.022 125.776 119.914 -0.267 0.000 2.364 108 V HA 0.309 4.429 4.120 -0.000 0.000 0.272 108 V C 0.030 176.120 176.094 -0.006 0.000 1.036 108 V CA -0.680 61.544 62.300 -0.126 0.000 0.880 108 V CB 0.915 32.685 31.823 -0.088 0.000 0.991 108 V HN 0.689 nan 8.190 nan 0.000 0.460 109 L N 3.597 124.823 121.223 0.005 0.000 2.375 109 L HA 0.591 4.931 4.340 -0.000 0.000 0.268 109 L C 1.273 178.172 176.870 0.048 0.000 1.058 109 L CA -0.371 54.486 54.840 0.028 0.000 0.803 109 L CB 1.168 43.230 42.059 0.005 0.000 1.212 109 L HN 0.717 nan 8.230 nan 0.000 0.451 110 G N 1.021 109.852 108.800 0.052 0.000 3.782 110 G HA2 0.441 4.401 3.960 -0.000 0.000 0.288 110 G HA3 0.441 4.401 3.960 -0.000 0.000 0.288 110 G C 0.118 175.038 174.900 0.035 0.000 1.300 110 G CA -0.087 45.044 45.100 0.052 0.000 1.261 110 G HN 0.618 nan 8.290 nan 0.000 0.591 111 A N 0.305 123.139 122.820 0.025 0.000 2.289 111 A HA 0.862 5.181 4.320 -0.000 0.000 0.298 111 A C 0.925 178.519 177.584 0.017 0.000 1.208 111 A CA 0.411 52.458 52.037 0.017 0.000 0.845 111 A CB 0.365 19.371 19.000 0.009 0.000 1.125 111 A HN 1.824 nan 8.150 nan 0.000 0.517 112 G N 1.691 110.501 108.800 0.017 0.000 2.447 112 G HA2 0.047 4.007 3.960 -0.000 0.000 0.220 112 G HA3 0.047 4.007 3.960 -0.000 0.000 0.220 112 G C -0.735 174.180 174.900 0.024 0.000 1.261 112 G CA -0.375 44.735 45.100 0.018 0.000 1.000 112 G HN 0.978 nan 8.290 nan 0.000 0.515 113 Q N -1.462 118.354 119.800 0.027 0.000 2.297 113 Q HA 0.690 5.030 4.340 -0.000 0.000 0.269 113 Q C -0.667 175.363 176.000 0.050 0.000 1.051 113 Q CA -1.012 54.812 55.803 0.035 0.000 0.869 113 Q CB 2.821 31.578 28.738 0.032 0.000 1.346 113 Q HN 0.725 nan 8.270 nan 0.000 0.457 114 V N 1.584 121.534 119.914 0.060 0.000 2.357 114 V HA 0.343 4.463 4.120 -0.000 0.000 0.281 114 V C -0.073 176.083 176.094 0.105 0.000 1.015 114 V CA -0.642 61.712 62.300 0.089 0.000 0.827 114 V CB 0.990 32.860 31.823 0.078 0.000 1.018 114 V HN 0.706 nan 8.190 nan 0.000 0.432 115 R N 2.303 122.900 120.500 0.161 0.000 2.480 115 R HA 0.381 4.721 4.340 -0.000 0.000 0.277 115 R C 0.031 176.290 176.300 -0.069 0.000 1.008 115 R CA 0.007 56.143 56.100 0.060 0.000 1.090 115 R CB 0.109 30.421 30.300 0.020 0.000 1.234 115 R HN 0.730 nan 8.270 nan 0.000 0.549 116 H N 0.230 119.337 119.070 0.061 0.000 2.985 116 H HA 0.134 4.690 4.556 -0.000 0.000 0.360 116 H C -0.716 174.677 175.328 0.107 0.000 1.221 116 H CA -1.021 55.094 56.048 0.113 0.000 1.121 116 H CB 1.900 31.758 29.762 0.160 0.000 1.854 116 H HN 0.174 nan 8.280 nan 0.000 0.551 117 E N 2.396 122.750 120.200 0.257 0.000 2.089 117 E HA 0.415 4.765 4.350 -0.000 0.000 0.284 117 E C -0.839 175.882 176.600 0.202 0.000 1.023 117 E CA -0.382 56.114 56.400 0.160 0.000 0.819 117 E CB 0.842 30.596 29.700 0.089 0.000 1.076 117 E HN 0.267 nan 8.360 nan 0.000 0.396 118 L N 2.709 124.023 121.223 0.152 0.000 2.342 118 L HA 0.444 4.784 4.340 -0.000 0.000 0.271 118 L C -0.273 176.650 176.870 0.088 0.000 1.008 118 L CA -0.992 53.934 54.840 0.143 0.000 0.818 118 L CB 2.308 44.437 42.059 0.117 0.000 1.296 118 L HN 0.518 nan 8.230 nan 0.000 0.427 119 T N 3.684 118.292 114.554 0.090 0.000 2.893 119 T HA 0.522 4.871 4.350 -0.000 0.000 0.324 119 T C -0.236 174.513 174.700 0.080 0.000 1.082 119 T CA -0.369 61.765 62.100 0.057 0.000 0.983 119 T CB 0.359 69.256 68.868 0.049 0.000 1.005 119 T HN 0.246 nan 8.240 nan 0.000 0.475 120 L N 3.853 125.128 121.223 0.087 0.000 2.307 120 L HA 0.622 4.962 4.340 -0.000 0.000 0.282 120 L C -0.151 176.880 176.870 0.268 0.000 1.051 120 L CA -0.905 54.045 54.840 0.184 0.000 0.804 120 L CB 1.300 43.536 42.059 0.295 0.000 1.197 120 L HN 0.483 nan 8.230 nan 0.000 0.431 121 I N 2.953 123.678 120.570 0.257 0.000 2.382 121 I HA 0.691 4.861 4.170 -0.000 0.000 0.286 121 I C -0.109 176.129 176.117 0.201 0.000 1.002 121 I CA -0.160 61.294 61.300 0.257 0.000 1.135 121 I CB 1.625 39.706 38.000 0.134 0.000 1.288 121 I HN 0.726 nan 8.210 nan 0.000 0.448 122 A N 4.550 127.495 122.820 0.209 0.000 2.588 122 A HA 0.461 4.780 4.320 -0.000 0.000 0.290 122 A C -0.182 177.338 177.584 -0.107 0.000 1.136 122 A CA -0.588 51.364 52.037 -0.142 0.000 0.681 122 A CB 1.352 19.985 19.000 -0.611 0.000 1.282 122 A HN 0.628 nan 8.150 nan 0.000 0.421 123 D N -0.085 120.249 120.400 -0.111 0.000 2.277 123 D HA 0.097 4.737 4.640 -0.000 0.000 0.208 123 D C -0.543 175.726 176.300 -0.053 0.000 0.962 123 D CA 1.462 55.450 54.000 -0.020 0.000 0.865 123 D CB 0.447 41.290 40.800 0.072 0.000 0.939 123 D HN 0.500 nan 8.370 nan 0.000 0.510 124 D N -1.454 118.821 120.400 -0.210 0.000 2.663 124 D HA 0.302 4.942 4.640 -0.000 0.000 0.233 124 D C -1.732 174.306 176.300 -0.437 0.000 1.240 124 D CA -0.534 53.388 54.000 -0.129 0.000 0.774 124 D CB 1.186 42.024 40.800 0.063 0.000 1.443 124 D HN -0.287 nan 8.370 nan 0.000 0.441 125 F N 0.502 120.487 119.950 0.058 0.000 2.588 125 F HA 0.471 4.998 4.527 -0.000 0.000 0.310 125 F C 0.681 176.505 175.800 0.040 0.000 1.082 125 F CA -0.824 57.203 58.000 0.045 0.000 0.929 125 F CB 2.047 41.066 39.000 0.032 0.000 1.254 125 F HN 0.185 nan 8.300 nan 0.000 0.455 126 S N 0.022 115.847 115.700 0.208 0.000 2.632 126 S HA 0.209 4.679 4.470 -0.000 0.000 0.271 126 S C 0.981 175.655 174.600 0.123 0.000 1.260 126 S CA -0.491 57.787 58.200 0.130 0.000 1.010 126 S CB 1.509 64.760 63.200 0.086 0.000 0.965 126 S HN 0.875 nan 8.310 nan 0.000 0.534 127 E N 1.855 122.105 120.200 0.083 0.000 2.097 127 E HA -0.179 4.171 4.350 -0.000 0.000 0.196 127 E C 1.886 178.516 176.600 0.051 0.000 1.000 127 E CA 1.539 57.974 56.400 0.059 0.000 0.804 127 E CB -0.955 28.770 29.700 0.042 0.000 0.740 127 E HN 0.916 nan 8.360 nan 0.000 0.454 128 G N 0.411 109.243 108.800 0.053 0.000 2.408 128 G HA2 -0.175 3.784 3.960 -0.000 0.000 0.217 128 G HA3 -0.175 3.784 3.960 -0.000 0.000 0.217 128 G C 1.642 176.576 174.900 0.057 0.000 1.150 128 G CA 0.807 45.935 45.100 0.046 0.000 0.776 128 G HN 0.413 nan 8.290 nan 0.000 0.542 129 A N 0.759 123.631 122.820 0.087 0.000 1.902 129 A HA -0.011 4.309 4.320 -0.000 0.000 0.217 129 A C 2.299 179.939 177.584 0.092 0.000 1.181 129 A CA 1.852 53.961 52.037 0.119 0.000 0.623 129 A CB -0.434 18.687 19.000 0.201 0.000 0.818 129 A HN 0.369 nan 8.150 nan 0.000 0.443 130 R N -0.189 120.350 120.500 0.065 0.000 2.066 130 R HA -0.142 4.198 4.340 -0.000 0.000 0.232 130 R C 2.076 178.364 176.300 -0.020 0.000 1.131 130 R CA 1.673 57.755 56.100 -0.030 0.000 0.955 130 R CB -0.341 29.932 30.300 -0.044 0.000 0.851 130 R HN 0.666 nan 8.270 nan 0.000 0.432 131 E N 0.522 120.725 120.200 0.005 0.000 2.033 131 E HA -0.243 4.107 4.350 -0.000 0.000 0.199 131 E C 2.065 178.670 176.600 0.008 0.000 1.011 131 E CA 1.871 58.274 56.400 0.004 0.000 0.815 131 E CB -0.027 29.681 29.700 0.013 0.000 0.755 131 E HN 0.359 nan 8.360 nan 0.000 0.451 132 K N 0.366 120.778 120.400 0.020 0.000 2.063 132 K HA -0.153 4.167 4.320 -0.000 0.000 0.208 132 K C 2.228 178.843 176.600 0.025 0.000 1.048 132 K CA 1.318 57.620 56.287 0.025 0.000 0.928 132 K CB -0.174 32.348 32.500 0.035 0.000 0.713 132 K HN 0.006 nan 8.250 nan 0.000 0.442 133 V N 1.749 121.675 119.914 0.020 0.000 2.270 133 V HA -0.226 3.894 4.120 -0.000 0.000 0.245 133 V C 2.008 178.103 176.094 0.001 0.000 1.043 133 V CA 1.785 64.094 62.300 0.016 0.000 1.014 133 V CB -0.413 31.410 31.823 -0.001 0.000 0.645 133 V HN 0.330 nan 8.190 nan 0.000 0.447 134 E N 0.402 120.590 120.200 -0.020 0.000 2.110 134 E HA -0.138 4.211 4.350 -0.000 0.000 0.193 134 E C 2.241 178.838 176.600 -0.005 0.000 0.988 134 E CA 1.130 57.518 56.400 -0.021 0.000 0.804 134 E CB -0.473 29.207 29.700 -0.034 0.000 0.745 134 E HN 0.640 nan 8.360 nan 0.000 0.458 135 G N 0.684 109.484 108.800 0.001 0.000 2.535 135 G HA2 -0.120 3.839 3.960 -0.000 0.000 0.218 135 G HA3 -0.120 3.839 3.960 -0.000 0.000 0.218 135 G C 1.145 176.051 174.900 0.011 0.000 1.122 135 G CA 0.620 45.723 45.100 0.005 0.000 0.769 135 G HN 0.280 nan 8.290 nan 0.000 0.549 136 A N -0.345 122.486 122.820 0.019 0.000 2.545 136 A HA 0.561 4.881 4.320 -0.000 0.000 0.277 136 A C 1.516 179.117 177.584 0.029 0.000 1.301 136 A CA 0.736 52.789 52.037 0.027 0.000 0.935 136 A CB -0.394 18.634 19.000 0.046 0.000 1.093 136 A HN 1.439 nan 8.150 nan 0.000 0.519 137 G N -0.996 107.814 108.800 0.017 0.000 2.256 137 G HA2 0.078 4.038 3.960 -0.000 0.000 0.272 137 G HA3 0.078 4.038 3.960 -0.000 0.000 0.272 137 G C 0.523 175.434 174.900 0.019 0.000 1.076 137 G CA 0.425 45.533 45.100 0.013 0.000 0.882 137 G HN 1.429 nan 8.290 nan 0.000 0.497 138 G N -1.153 107.656 108.800 0.015 0.000 3.013 138 G HA2 0.998 4.957 3.960 -0.000 0.000 0.278 138 G HA3 0.998 4.957 3.960 -0.000 0.000 0.278 138 G C -0.133 174.758 174.900 -0.015 0.000 1.353 138 G CA 0.357 45.466 45.100 0.015 0.000 1.043 138 G HN 1.679 nan 8.290 nan 0.000 0.523 139 S N -2.116 113.568 115.700 -0.027 0.000 2.564 139 S HA 0.709 5.179 4.470 -0.000 0.000 0.274 139 S C -1.529 173.001 174.600 -0.117 0.000 1.124 139 S CA -0.751 57.410 58.200 -0.064 0.000 0.869 139 S CB 2.047 65.221 63.200 -0.043 0.000 1.105 139 S HN 0.755 nan 8.310 nan 0.000 0.472 140 V N 1.562 121.349 119.914 -0.212 0.000 2.444 140 V HA 0.469 4.589 4.120 -0.000 0.000 0.294 140 V C -0.728 175.188 176.094 -0.297 0.000 1.022 140 V CA -0.405 61.642 62.300 -0.423 0.000 0.850 140 V CB 1.482 32.803 31.823 -0.835 0.000 0.992 140 V HN 0.985 nan 8.190 nan 0.000 0.426 141 E N 4.294 124.414 120.200 -0.134 0.000 2.113 141 E HA 0.368 4.718 4.350 -0.000 0.000 0.273 141 E C -1.073 175.629 176.600 0.169 0.000 0.924 141 E CA -0.843 55.565 56.400 0.013 0.000 0.764 141 E CB 2.117 31.846 29.700 0.047 0.000 1.104 141 E HN 0.364 nan 8.360 nan 0.000 0.406 142 L N 3.341 124.653 121.223 0.149 0.000 2.319 142 L HA 0.171 4.511 4.340 -0.000 0.000 0.280 142 L C 0.128 177.078 176.870 0.133 0.000 1.099 142 L CA 0.336 55.310 54.840 0.224 0.000 0.828 142 L CB 1.070 43.223 42.059 0.157 0.000 1.150 142 L HN 0.462 nan 8.230 nan 0.000 0.442 143 T N 3.417 118.045 114.554 0.123 0.000 2.795 143 T HA 0.001 4.351 4.350 -0.000 0.000 0.314 143 T C 1.020 175.747 174.700 0.046 0.000 1.069 143 T CA -0.311 61.832 62.100 0.071 0.000 1.071 143 T CB 0.329 69.230 68.868 0.054 0.000 0.988 143 T HN 0.577 nan 8.240 nan 0.000 0.543 144 D N 0.226 120.645 120.400 0.032 0.000 2.144 144 D HA -0.086 4.554 4.640 -0.000 0.000 0.199 144 D C 2.075 178.380 176.300 0.009 0.000 0.984 144 D CA 0.804 54.816 54.000 0.019 0.000 0.834 144 D CB 0.003 40.812 40.800 0.016 0.000 0.955 144 D HN 0.374 nan 8.370 nan 0.000 0.465 145 L N 0.811 122.039 121.223 0.008 0.000 2.027 145 L HA -0.056 4.284 4.340 -0.000 0.000 0.206 145 L C 2.302 179.156 176.870 -0.027 0.000 1.074 145 L CA 1.668 56.502 54.840 -0.009 0.000 0.745 145 L CB -0.554 41.504 42.059 -0.002 0.000 0.898 145 L HN -0.001 nan 8.230 nan 0.000 0.433 146 G N -0.611 108.183 108.800 -0.010 0.000 2.537 146 G HA2 -0.235 3.724 3.960 -0.000 0.000 0.220 146 G HA3 -0.235 3.724 3.960 -0.000 0.000 0.220 146 G C 0.733 175.628 174.900 -0.008 0.000 1.111 146 G CA 0.280 45.372 45.100 -0.014 0.000 0.748 146 G HN 0.557 nan 8.290 nan 0.000 0.564 147 E N 0.339 120.536 120.200 -0.004 0.000 2.515 147 E HA 0.142 4.492 4.350 -0.000 0.000 0.315 147 E C 0.714 177.302 176.600 -0.020 0.000 1.523 147 E CA -0.084 56.314 56.400 -0.003 0.000 1.704 147 E CB 0.108 29.810 29.700 0.004 0.000 1.395 147 E HN 0.602 nan 8.360 nan 0.000 0.490 148 E N 0.373 120.551 120.200 -0.037 0.000 2.364 148 E HA 0.072 4.422 4.350 -0.000 0.000 0.203 148 E C 0.276 176.853 176.600 -0.038 0.000 0.888 148 E CA -0.201 56.169 56.400 -0.050 0.000 0.989 148 E CB 0.435 30.078 29.700 -0.095 0.000 0.985 148 E HN 0.082 nan 8.360 nan 0.000 0.499 149 R N 2.534 123.016 120.500 -0.030 0.000 2.710 149 R HA 0.008 4.348 4.340 -0.000 0.000 0.301 149 R C 0.007 176.303 176.300 -0.006 0.000 1.331 149 R CA 0.680 56.771 56.100 -0.014 0.000 0.996 149 R CB -0.329 29.973 30.300 0.003 0.000 1.075 149 R HN 0.206 nan 8.270 nan 0.000 0.500 150 Q N 0.000 119.795 119.800 -0.009 0.000 2.315 150 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 150 Q CA 0.000 55.800 55.803 -0.004 0.000 1.022 150 Q CB 0.000 28.736 28.738 -0.003 0.000 1.108 150 Q HN 0.000 nan 8.270 nan 0.000 0.481