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 3g6e_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 0.000 174.694 174.700 -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 2.055 117.750 115.700 -0.009 0.000 2.645 2 S HA 0.458 4.928 4.470 -0.000 0.000 0.266 2 S C 1.464 176.055 174.600 -0.014 0.000 1.258 2 S CA -0.808 57.386 58.200 -0.009 0.000 0.990 2 S CB 1.544 64.742 63.200 -0.005 0.000 0.967 2 S HN 0.797 nan 8.310 nan 0.000 0.556 3 K N 0.822 121.214 120.400 -0.014 0.000 2.057 3 K HA -0.135 4.185 4.320 -0.000 0.000 0.207 3 K C 2.141 178.722 176.600 -0.030 0.000 1.049 3 K CA 1.450 57.725 56.287 -0.021 0.000 0.931 3 K CB -0.338 32.154 32.500 -0.013 0.000 0.714 3 K HN 0.696 nan 8.250 nan 0.000 0.440 4 K N 0.795 121.187 120.400 -0.014 0.000 2.103 4 K HA -0.212 4.108 4.320 -0.000 0.000 0.207 4 K C 2.045 178.632 176.600 -0.023 0.000 1.048 4 K CA 1.707 57.990 56.287 -0.006 0.000 0.930 4 K CB -0.030 32.480 32.500 0.016 0.000 0.716 4 K HN -0.084 nan 8.250 nan 0.000 0.444 5 K N 0.874 121.262 120.400 -0.020 0.000 2.288 5 K HA -0.030 4.290 4.320 -0.000 0.000 0.201 5 K C 1.431 178.007 176.600 -0.040 0.000 1.048 5 K CA 1.163 57.437 56.287 -0.021 0.000 0.956 5 K CB 0.140 32.633 32.500 -0.012 0.000 0.746 5 K HN 0.092 nan 8.250 nan 0.000 0.461 6 R N -0.264 120.202 120.500 -0.056 0.000 2.317 6 R HA 0.094 4.434 4.340 -0.000 0.000 0.208 6 R C 1.197 177.427 176.300 -0.117 0.000 0.914 6 R CA 0.053 56.113 56.100 -0.067 0.000 1.060 6 R CB 0.303 30.573 30.300 -0.051 0.000 1.015 6 R HN 0.192 nan 8.270 nan 0.000 0.498 7 Q N 0.453 120.138 119.800 -0.192 0.000 2.297 7 Q HA 0.001 4.341 4.340 -0.000 0.000 0.204 7 Q C 0.346 176.121 176.000 -0.375 0.000 0.962 7 Q CA 0.717 56.271 55.803 -0.414 0.000 0.879 7 Q CB 0.124 28.384 28.738 -0.795 0.000 0.947 7 Q HN 0.079 nan 8.270 nan 0.000 0.462 8 R N 0.636 121.041 120.500 -0.158 0.000 2.446 8 R HA 0.166 4.506 4.340 -0.000 0.000 0.314 8 R C 0.912 177.194 176.300 -0.030 0.000 1.003 8 R CA 0.973 57.053 56.100 -0.032 0.000 1.018 8 R CB -0.118 30.185 30.300 0.005 0.000 0.945 8 R HN 0.474 nan 8.270 nan 0.000 0.419 9 G N 1.152 109.953 108.800 0.002 0.000 2.253 9 G HA2 -0.330 3.629 3.960 -0.000 0.000 0.209 9 G HA3 -0.330 3.629 3.960 -0.000 0.000 0.209 9 G C 0.826 175.725 174.900 -0.001 0.000 0.997 9 G CA 0.288 45.389 45.100 0.000 0.000 0.640 9 G HN 0.571 nan 8.290 nan 0.000 0.496 10 S N 0.327 116.015 115.700 -0.019 0.000 2.489 10 S HA 0.181 4.651 4.470 -0.000 0.000 0.228 10 S C 1.624 176.254 174.600 0.050 0.000 0.995 10 S CA 1.523 59.718 58.200 -0.009 0.000 0.934 10 S CB 0.204 63.364 63.200 -0.067 0.000 0.771 10 S HN 1.496 nan 8.310 nan 0.000 0.522 11 R N 0.094 120.654 120.500 0.099 0.000 1.242 11 R HA -0.274 4.066 4.340 -0.000 0.000 0.031 11 R C 1.360 177.759 176.300 0.164 0.000 0.958 11 R CA 2.552 58.716 56.100 0.106 0.000 1.982 11 R CB -2.630 27.694 30.300 0.040 0.000 0.179 11 R HN 0.664 nan 8.270 nan 0.000 0.729 12 T N -2.177 112.463 114.554 0.143 0.000 3.107 12 T HA 0.134 4.484 4.350 -0.000 0.000 0.249 12 T C 0.545 175.371 174.700 0.210 0.000 1.096 12 T CA 0.766 62.953 62.100 0.144 0.000 1.012 12 T CB -0.324 68.603 68.868 0.099 0.000 0.977 12 T HN 0.629 nan 8.240 nan 0.000 0.527 13 H N 1.073 120.155 119.070 0.021 0.000 2.690 13 H HA -0.224 4.332 4.556 -0.000 0.000 0.309 13 H C 1.541 176.883 175.328 0.023 0.000 1.138 13 H CA 0.511 56.571 56.048 0.020 0.000 1.142 13 H CB -1.615 28.159 29.762 0.021 0.000 1.410 13 H HN 0.816 nan 8.280 nan 0.000 0.409 14 G N -1.448 107.407 108.800 0.092 0.000 2.179 14 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.260 14 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.260 14 G C 1.172 176.116 174.900 0.073 0.000 0.977 14 G CA 0.411 45.549 45.100 0.063 0.000 0.641 14 G HN 0.819 nan 8.290 nan 0.000 0.533 15 G N -0.109 108.746 108.800 0.091 0.000 2.920 15 G HA2 0.527 4.487 3.960 -0.000 0.000 0.208 15 G HA3 0.527 4.487 3.960 -0.000 0.000 0.208 15 G C 1.606 176.545 174.900 0.064 0.000 1.159 15 G CA 1.518 46.671 45.100 0.088 0.000 0.784 15 G HN 2.064 nan 8.290 nan 0.000 0.535 16 G N -0.141 108.692 108.800 0.055 0.000 2.498 16 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.251 16 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.251 16 G C 0.484 175.409 174.900 0.042 0.000 1.170 16 G CA 0.235 45.360 45.100 0.042 0.000 0.944 16 G HN 1.183 nan 8.290 nan 0.000 0.567 17 S N 0.829 116.545 115.700 0.028 0.000 2.560 17 S HA 0.243 4.713 4.470 -0.000 0.000 0.284 17 S C 1.718 176.342 174.600 0.040 0.000 1.327 17 S CA 0.906 59.133 58.200 0.045 0.000 1.055 17 S CB 0.356 63.562 63.200 0.010 0.000 0.868 17 S HN 1.637 nan 8.310 nan 0.000 0.506 18 H N 3.858 122.912 119.070 -0.027 0.000 2.567 18 H HA 0.138 4.694 4.556 -0.000 0.000 0.276 18 H C 0.760 176.054 175.328 -0.055 0.000 1.016 18 H CA 0.928 56.956 56.048 -0.034 0.000 1.186 18 H CB -0.076 29.674 29.762 -0.020 0.000 1.351 18 H HN 0.660 nan 8.280 nan 0.000 0.605 19 K N 0.133 120.277 120.400 -0.426 0.000 2.404 19 K HA 0.039 4.359 4.320 -0.000 0.000 0.194 19 K C 0.928 177.353 176.600 -0.292 0.000 1.023 19 K CA -0.095 55.946 56.287 -0.410 0.000 1.094 19 K CB 0.462 32.789 32.500 -0.288 0.000 0.841 19 K HN 0.228 nan 8.250 nan 0.000 0.523 20 N N 1.464 119.991 118.700 -0.289 0.000 2.178 20 N HA -0.032 4.708 4.740 -0.000 0.000 0.189 20 N C 0.413 175.526 175.510 -0.663 0.000 1.048 20 N CA 0.845 53.599 53.050 -0.493 0.000 0.855 20 N CB -0.051 38.206 38.487 -0.383 0.000 1.028 20 N HN -0.006 nan 8.380 nan 0.000 0.441 21 R N 1.974 122.279 120.500 -0.325 0.000 3.641 21 R HA 0.136 4.476 4.340 -0.000 0.000 0.189 21 R C 0.647 176.908 176.300 -0.065 0.000 1.706 21 R CA 0.191 56.230 56.100 -0.101 0.000 1.311 21 R CB 0.169 30.476 30.300 0.013 0.000 1.330 21 R HN 0.235 nan 8.270 nan 0.000 0.727 22 R N -0.390 120.065 120.500 -0.074 0.000 2.261 22 R HA 0.363 4.703 4.340 -0.000 0.000 0.116 22 R C 1.170 177.481 176.300 0.018 0.000 1.533 22 R CA -0.323 55.754 56.100 -0.039 0.000 1.423 22 R CB -0.162 30.097 30.300 -0.069 0.000 1.225 22 R HN 0.394 nan 8.270 nan 0.000 0.476 23 G N -0.583 108.230 108.800 0.022 0.000 2.630 23 G HA2 0.324 4.284 3.960 -0.000 0.000 0.223 23 G HA3 0.324 4.284 3.960 -0.000 0.000 0.223 23 G C 0.527 175.467 174.900 0.066 0.000 1.434 23 G CA 0.189 45.311 45.100 0.037 0.000 1.057 23 G HN 0.484 nan 8.290 nan 0.000 0.570 24 A N -0.893 121.957 122.820 0.050 0.000 2.172 24 A HA 0.172 4.492 4.320 -0.000 0.000 0.216 24 A C 2.359 179.985 177.584 0.069 0.000 1.154 24 A CA 1.862 53.932 52.037 0.055 0.000 0.701 24 A CB -0.749 18.276 19.000 0.042 0.000 0.789 24 A HN 0.900 nan 8.150 nan 0.000 0.465 25 G N -1.430 107.412 108.800 0.069 0.000 2.422 25 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.218 25 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.218 25 G C 1.450 176.421 174.900 0.117 0.000 1.140 25 G CA 1.146 46.286 45.100 0.068 0.000 0.775 25 G HN 0.682 nan 8.290 nan 0.000 0.545 26 H N 0.703 119.778 119.070 0.008 0.000 2.524 26 H HA 0.164 4.720 4.556 -0.000 0.000 0.282 26 H C 2.384 177.725 175.328 0.022 0.000 1.016 26 H CA 0.773 56.827 56.048 0.008 0.000 1.270 26 H CB 0.115 29.876 29.762 -0.000 0.000 1.394 26 H HN 0.293 nan 8.280 nan 0.000 0.568 27 R N -1.270 119.245 120.500 0.026 0.000 2.334 27 R HA 0.195 4.535 4.340 -0.000 0.000 0.212 27 R C 0.846 177.176 176.300 0.049 0.000 0.897 27 R CA 0.507 56.593 56.100 -0.024 0.000 1.056 27 R CB 0.718 31.016 30.300 -0.004 0.000 1.046 27 R HN 0.367 nan 8.270 nan 0.000 0.513 28 G N 1.050 109.909 108.800 0.098 0.000 2.160 28 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.244 28 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.244 28 G C 0.305 175.350 174.900 0.240 0.000 1.022 28 G CA 0.065 45.282 45.100 0.194 0.000 0.741 28 G HN 0.747 nan 8.290 nan 0.000 0.508 29 G N -1.867 107.009 108.800 0.127 0.000 2.459 29 G HA2 0.358 4.318 3.960 -0.000 0.000 0.685 29 G HA3 0.358 4.318 3.960 -0.000 0.000 0.685 29 G C -0.530 174.410 174.900 0.066 0.000 1.303 29 G CA 0.026 45.188 45.100 0.103 0.000 0.907 29 G HN 0.894 nan 8.290 nan 0.000 0.632 30 R N 0.552 121.082 120.500 0.050 0.000 2.340 30 R HA 0.564 4.904 4.340 -0.000 0.000 0.300 30 R C 1.541 177.860 176.300 0.030 0.000 1.069 30 R CA 2.089 58.210 56.100 0.035 0.000 0.984 30 R CB 0.730 31.047 30.300 0.028 0.000 1.003 30 R HN 2.451 nan 8.270 nan 0.000 0.459 31 G N 2.850 111.666 108.800 0.025 0.000 2.591 31 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.298 31 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.298 31 G C 0.119 175.038 174.900 0.033 0.000 1.195 31 G CA 0.391 45.506 45.100 0.025 0.000 0.989 31 G HN 0.656 nan 8.290 nan 0.000 0.551 32 D N 2.528 122.948 120.400 0.034 0.000 2.352 32 D HA 0.478 5.118 4.640 -0.000 0.000 0.236 32 D C 1.313 177.602 176.300 -0.019 0.000 1.148 32 D CA 0.869 54.894 54.000 0.041 0.000 0.844 32 D CB -0.519 40.312 40.800 0.051 0.000 0.933 32 D HN 0.834 nan 8.370 nan 0.000 0.507 33 A N -0.499 122.320 122.820 -0.002 0.000 2.520 33 A HA 0.423 4.743 4.320 -0.000 0.000 0.245 33 A C 1.500 179.042 177.584 -0.070 0.000 1.072 33 A CA 0.617 52.654 52.037 0.000 0.000 0.761 33 A CB 0.100 19.134 19.000 0.057 0.000 1.004 33 A HN 0.363 nan 8.150 nan 0.000 0.499 34 G N 2.299 111.054 108.800 -0.074 0.000 2.160 34 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.244 34 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.244 34 G C 0.659 175.380 174.900 -0.297 0.000 1.022 34 G CA 0.749 45.726 45.100 -0.204 0.000 0.741 34 G HN 1.517 nan 8.290 nan 0.000 0.508 35 R N 0.267 120.589 120.500 -0.296 0.000 2.341 35 R HA 0.113 4.453 4.340 -0.000 0.000 0.213 35 R C 1.481 177.606 176.300 -0.291 0.000 1.082 35 R CA 1.940 57.706 56.100 -0.556 0.000 1.017 35 R CB -0.134 29.695 30.300 -0.786 0.000 0.860 35 R HN 0.453 nan 8.270 nan 0.000 0.473 36 D N -1.676 118.651 120.400 -0.120 0.000 2.520 36 D HA 0.094 4.734 4.640 -0.000 0.000 0.223 36 D C 0.600 176.915 176.300 0.024 0.000 1.186 36 D CA -0.179 53.805 54.000 -0.026 0.000 0.821 36 D CB 0.259 41.030 40.800 -0.048 0.000 1.072 36 D HN -0.050 nan 8.370 nan 0.000 0.518 37 K N 0.731 121.165 120.400 0.057 0.000 3.784 37 K HA 0.122 4.441 4.320 -0.000 0.000 0.226 37 K C 2.002 178.767 176.600 0.274 0.000 1.180 37 K CA 0.503 56.881 56.287 0.151 0.000 1.557 37 K CB -1.051 31.585 32.500 0.227 0.000 2.225 37 K HN 0.180 nan 8.250 nan 0.000 0.479 38 H N 1.026 120.192 119.070 0.161 0.000 2.495 38 H HA 0.155 4.711 4.556 -0.000 0.000 0.287 38 H C 0.012 175.476 175.328 0.225 0.000 1.033 38 H CA 0.847 57.010 56.048 0.192 0.000 1.307 38 H CB 0.144 29.975 29.762 0.115 0.000 1.401 38 H HN 0.320 nan 8.280 nan 0.000 0.555 39 E N 0.828 120.948 120.200 -0.134 0.000 2.736 39 E HA 0.100 4.450 4.350 -0.000 0.000 0.208 39 E C 0.496 177.133 176.600 0.061 0.000 0.996 39 E CA -0.473 55.908 56.400 -0.033 0.000 1.104 39 E CB -0.029 29.585 29.700 -0.143 0.000 1.111 39 E HN 0.452 nan 8.360 nan 0.000 0.455 40 F N 0.147 120.097 119.950 0.000 0.000 2.269 40 F HA -0.092 4.435 4.527 -0.000 0.000 0.301 40 F C 1.045 176.882 175.800 0.062 0.000 1.082 40 F CA 0.486 58.456 58.000 -0.050 0.000 1.360 40 F CB -0.644 38.264 39.000 -0.154 0.000 1.041 40 F HN 0.015 nan 8.300 nan 0.000 0.512 41 H N 2.654 121.286 119.070 -0.730 0.000 3.094 41 H HA -0.039 4.516 4.556 -0.000 0.000 0.320 41 H C 0.440 175.657 175.328 -0.185 0.000 1.000 41 H CA 0.873 56.595 56.048 -0.542 0.000 1.413 41 H CB -0.250 29.186 29.762 -0.544 0.000 1.405 41 H HN 0.476 nan 8.280 nan 0.000 0.586 42 N N 0.514 119.203 118.700 -0.018 0.000 2.741 42 N HA -0.221 4.519 4.740 -0.000 0.000 0.251 42 N C -0.779 174.670 175.510 -0.103 0.000 1.112 42 N CA 0.464 53.483 53.050 -0.052 0.000 0.750 42 N CB -1.223 37.208 38.487 -0.093 0.000 1.119 42 N HN 0.650 nan 8.380 nan 0.000 0.561 43 H N 0.494 119.564 119.070 0.001 0.000 2.472 43 H HA 0.279 4.835 4.556 -0.000 0.000 0.335 43 H C 0.092 175.434 175.328 0.024 0.000 1.136 43 H CA -0.555 55.499 56.048 0.010 0.000 1.264 43 H CB 0.838 30.611 29.762 0.019 0.000 1.486 43 H HN 0.008 nan 8.280 nan 0.000 0.517 44 E N 3.841 124.133 120.200 0.153 0.000 2.360 44 E HA 0.064 4.413 4.350 -0.000 0.000 0.269 44 E C -1.984 174.675 176.600 0.098 0.000 1.022 44 E CA -1.485 54.971 56.400 0.093 0.000 0.887 44 E CB 0.449 30.187 29.700 0.064 0.000 0.990 44 E HN 0.504 nan 8.360 nan 0.000 0.426 45 P HA 0.043 nan 4.420 nan 0.000 0.269 45 P C 0.043 177.363 177.300 0.034 0.000 1.215 45 P CA -0.049 63.083 63.100 0.053 0.000 0.780 45 P CB 0.688 32.412 31.700 0.040 0.000 0.898 46 L N 1.202 122.436 121.223 0.018 0.000 2.461 46 L HA 0.473 4.813 4.340 -0.000 0.000 0.272 46 L C 1.281 178.155 176.870 0.008 0.000 1.197 46 L CA 0.888 55.732 54.840 0.006 0.000 0.836 46 L CB -0.318 41.737 42.059 -0.008 0.000 1.105 46 L HN 0.843 nan 8.230 nan 0.000 0.477 47 G N 2.146 110.951 108.800 0.009 0.000 2.357 47 G HA2 -0.022 3.938 3.960 -0.000 0.000 0.643 47 G HA3 -0.022 3.938 3.960 -0.000 0.000 0.643 47 G C -1.555 173.354 174.900 0.016 0.000 1.358 47 G CA -0.976 44.130 45.100 0.011 0.000 0.986 47 G HN 0.459 nan 8.290 nan 0.000 0.620 48 K N -0.319 120.092 120.400 0.018 0.000 2.123 48 K HA 0.738 5.058 4.320 -0.000 0.000 0.259 48 K C -0.408 176.210 176.600 0.031 0.000 0.960 48 K CA -0.597 55.705 56.287 0.025 0.000 0.872 48 K CB 1.879 34.396 32.500 0.027 0.000 1.079 48 K HN 0.563 nan 8.250 nan 0.000 0.440 49 S N 1.206 116.929 115.700 0.037 0.000 2.720 49 S HA 0.598 5.068 4.470 -0.000 0.000 0.278 49 S C -0.312 174.326 174.600 0.064 0.000 1.172 49 S CA 0.296 58.523 58.200 0.045 0.000 1.019 49 S CB 0.732 63.952 63.200 0.033 0.000 1.049 49 S HN 0.970 nan 8.310 nan 0.000 0.483 50 G N 3.658 112.520 108.800 0.103 0.000 2.645 50 G HA2 -0.062 3.898 3.960 -0.000 0.000 0.239 50 G HA3 -0.062 3.898 3.960 -0.000 0.000 0.239 50 G C -0.613 174.440 174.900 0.256 0.000 1.331 50 G CA 0.218 45.429 45.100 0.185 0.000 0.890 50 G HN 1.868 nan 8.290 nan 0.000 0.572 51 F N -1.968 117.985 119.950 0.004 0.000 2.664 51 F HA 0.905 5.432 4.527 -0.000 0.000 0.317 51 F C -0.527 175.276 175.800 0.004 0.000 1.108 51 F CA -1.446 56.557 58.000 0.004 0.000 0.957 51 F CB 1.622 40.624 39.000 0.004 0.000 1.365 51 F HN 0.571 nan 8.300 nan 0.000 0.475 52 K N 1.757 122.005 120.400 -0.254 0.000 2.324 52 K HA 0.499 4.818 4.320 -0.000 0.000 0.253 52 K C -1.047 175.421 176.600 -0.219 0.000 0.932 52 K CA -0.988 55.097 56.287 -0.336 0.000 0.799 52 K CB 2.569 34.986 32.500 -0.139 0.000 1.154 52 K HN 0.625 nan 8.250 nan 0.000 0.425 53 R N 2.355 122.703 120.500 -0.254 0.000 2.410 53 R HA 0.249 4.589 4.340 -0.000 0.000 0.288 53 R C -2.190 174.095 176.300 -0.024 0.000 1.051 53 R CA -1.821 54.245 56.100 -0.056 0.000 1.021 53 R CB 0.378 30.649 30.300 -0.048 0.000 1.032 53 R HN 0.390 nan 8.270 nan 0.000 0.481 54 P HA -0.080 nan 4.420 nan 0.000 0.262 54 P C -0.198 177.102 177.300 0.000 0.000 1.182 54 P CA 0.323 63.430 63.100 0.012 0.000 0.761 54 P CB 0.618 32.333 31.700 0.025 0.000 0.795 55 Q N 2.415 122.211 119.800 -0.006 0.000 2.248 55 Q HA -0.212 4.128 4.340 -0.000 0.000 0.208 55 Q C 1.577 177.576 176.000 -0.001 0.000 0.984 55 Q CA 1.712 57.510 55.803 -0.009 0.000 0.875 55 Q CB -0.250 28.481 28.738 -0.010 0.000 0.910 55 Q HN 0.634 nan 8.270 nan 0.000 0.433 56 K N -0.607 119.795 120.400 0.005 0.000 2.426 56 K HA 0.075 4.395 4.320 -0.000 0.000 0.193 56 K C 1.148 177.756 176.600 0.013 0.000 1.028 56 K CA 0.479 56.771 56.287 0.008 0.000 1.047 56 K CB 0.533 33.039 32.500 0.009 0.000 0.821 56 K HN -0.038 nan 8.250 nan 0.000 0.513 57 V N 1.108 121.031 119.914 0.015 0.000 3.578 57 V HA 0.061 4.181 4.120 -0.000 0.000 0.290 57 V C 0.190 176.297 176.094 0.022 0.000 1.376 57 V CA -0.098 62.215 62.300 0.021 0.000 1.083 57 V CB -0.362 31.477 31.823 0.027 0.000 0.911 57 V HN 0.261 nan 8.190 nan 0.000 0.433 58 Q N 1.172 120.980 119.800 0.014 0.000 2.278 58 Q HA 0.412 4.752 4.340 -0.000 0.000 0.257 58 Q C -0.464 175.550 176.000 0.024 0.000 0.928 58 Q CA -0.052 55.758 55.803 0.011 0.000 0.932 58 Q CB 1.653 30.386 28.738 -0.009 0.000 1.221 58 Q HN 0.546 nan 8.270 nan 0.000 0.434 59 E N 1.923 122.150 120.200 0.045 0.000 2.216 59 E HA 0.192 4.542 4.350 -0.000 0.000 0.279 59 E C -0.867 175.753 176.600 0.033 0.000 0.997 59 E CA -0.382 56.065 56.400 0.078 0.000 0.817 59 E CB 1.494 31.298 29.700 0.174 0.000 1.096 59 E HN 0.378 nan 8.360 nan 0.000 0.393 60 E N 2.153 122.346 120.200 -0.011 0.000 2.182 60 E HA 0.431 4.780 4.350 -0.000 0.000 0.258 60 E C -1.484 174.994 176.600 -0.205 0.000 0.879 60 E CA -0.663 55.686 56.400 -0.086 0.000 0.754 60 E CB 1.144 30.805 29.700 -0.064 0.000 1.162 60 E HN 0.571 nan 8.360 nan 0.000 0.419 61 A N 3.054 125.656 122.820 -0.364 0.000 2.316 61 A HA 0.678 4.998 4.320 -0.000 0.000 0.284 61 A C -0.206 177.160 177.584 -0.363 0.000 1.115 61 A CA -0.208 51.442 52.037 -0.646 0.000 0.812 61 A CB 1.116 19.500 19.000 -1.026 0.000 1.064 61 A HN 0.635 nan 8.150 nan 0.000 0.489 62 A N 2.233 124.859 122.820 -0.324 0.000 2.260 62 A HA 0.590 4.910 4.320 -0.000 0.000 0.312 62 A C 0.595 178.068 177.584 -0.185 0.000 1.321 62 A CA 0.130 52.050 52.037 -0.194 0.000 0.928 62 A CB -0.486 18.429 19.000 -0.142 0.000 1.158 62 A HN 1.313 nan 8.150 nan 0.000 0.542 63 T N 0.442 114.909 114.554 -0.145 0.000 2.907 63 T HA 0.715 5.065 4.350 -0.000 0.000 0.284 63 T C -0.278 174.371 174.700 -0.085 0.000 1.004 63 T CA -0.586 61.444 62.100 -0.117 0.000 1.063 63 T CB 1.124 69.934 68.868 -0.097 0.000 0.992 63 T HN 0.752 nan 8.240 nan 0.000 0.483 64 I N 1.131 121.656 120.570 -0.075 0.000 2.680 64 I HA 0.337 4.507 4.170 -0.000 0.000 0.291 64 I C -1.511 174.585 176.117 -0.035 0.000 1.244 64 I CA -0.787 60.481 61.300 -0.053 0.000 1.042 64 I CB 2.036 40.003 38.000 -0.055 0.000 1.277 64 I HN 0.677 nan 8.210 nan 0.000 0.423 65 D N 5.661 126.048 120.400 -0.020 0.000 2.283 65 D HA 0.170 4.809 4.640 -0.000 0.000 0.248 65 D C 1.340 177.645 176.300 0.008 0.000 1.072 65 D CA -0.149 53.849 54.000 -0.003 0.000 0.929 65 D CB 2.304 43.103 40.800 -0.002 0.000 1.182 65 D HN 0.459 nan 8.370 nan 0.000 0.433 66 V N 1.250 121.181 119.914 0.028 0.000 2.568 66 V HA -0.229 3.891 4.120 -0.000 0.000 0.253 66 V C 2.227 178.336 176.094 0.024 0.000 1.072 66 V CA 1.542 63.866 62.300 0.039 0.000 1.084 66 V CB -0.682 31.176 31.823 0.059 0.000 0.676 66 V HN 0.558 nan 8.190 nan 0.000 0.469 67 R N 0.617 121.127 120.500 0.017 0.000 2.096 67 R HA -0.214 4.126 4.340 -0.000 0.000 0.235 67 R C 2.424 178.722 176.300 -0.002 0.000 1.127 67 R CA 2.051 58.157 56.100 0.011 0.000 0.968 67 R CB -0.353 29.952 30.300 0.008 0.000 0.861 67 R HN 0.742 nan 8.270 nan 0.000 0.440 68 E N 0.299 120.493 120.200 -0.010 0.000 2.107 68 E HA -0.131 4.219 4.350 -0.000 0.000 0.191 68 E C 2.002 178.581 176.600 -0.035 0.000 0.982 68 E CA 1.125 57.512 56.400 -0.022 0.000 0.809 68 E CB 0.016 29.701 29.700 -0.024 0.000 0.756 68 E HN 0.447 nan 8.360 nan 0.000 0.459 69 I N 0.716 121.267 120.570 -0.030 0.000 2.202 69 I HA -0.215 3.955 4.170 -0.000 0.000 0.242 69 I C 2.204 178.270 176.117 -0.086 0.000 1.091 69 I CA 1.363 62.635 61.300 -0.048 0.000 1.368 69 I CB -0.255 37.735 38.000 -0.018 0.000 1.058 69 I HN 0.071 nan 8.210 nan 0.000 0.410 70 D N 0.802 121.173 120.400 -0.050 0.000 2.178 70 D HA -0.183 4.457 4.640 -0.000 0.000 0.202 70 D C 2.075 178.336 176.300 -0.066 0.000 0.974 70 D CA 1.097 55.071 54.000 -0.044 0.000 0.841 70 D CB 0.144 40.978 40.800 0.058 0.000 0.953 70 D HN 0.287 nan 8.370 nan 0.000 0.478 71 E N -0.577 119.597 120.200 -0.043 0.000 2.274 71 E HA -0.023 4.327 4.350 -0.000 0.000 0.194 71 E C 0.573 177.124 176.600 -0.083 0.000 0.996 71 E CA 0.445 56.823 56.400 -0.036 0.000 0.840 71 E CB 0.169 29.857 29.700 -0.019 0.000 0.772 71 E HN 0.300 nan 8.360 nan 0.000 0.491 72 N N 0.567 119.196 118.700 -0.119 0.000 2.328 72 N HA 0.004 4.744 4.740 -0.000 0.000 0.247 72 N C 1.386 176.768 175.510 -0.213 0.000 1.165 72 N CA 0.182 53.152 53.050 -0.132 0.000 0.873 72 N CB 1.264 39.697 38.487 -0.090 0.000 1.125 72 N HN 0.053 nan 8.380 nan 0.000 0.513 73 V N -1.114 118.582 119.914 -0.363 0.000 2.358 73 V HA -0.145 3.975 4.120 -0.000 0.000 0.246 73 V C 2.476 178.251 176.094 -0.531 0.000 1.047 73 V CA 2.029 63.971 62.300 -0.596 0.000 1.035 73 V CB -1.549 29.610 31.823 -1.108 0.000 0.658 73 V HN 0.257 nan 8.190 nan 0.000 0.452 74 T N -0.919 113.410 114.554 -0.376 0.000 2.951 74 T HA 0.051 4.401 4.350 -0.000 0.000 0.268 74 T C 1.845 176.494 174.700 -0.084 0.000 1.073 74 T CA 1.536 63.538 62.100 -0.164 0.000 1.134 74 T CB -0.554 68.270 68.868 -0.075 0.000 0.884 74 T HN 0.476 nan 8.240 nan 0.000 0.479 75 L N -0.228 120.934 121.223 -0.101 0.000 2.341 75 L HA 0.327 4.666 4.340 -0.000 0.000 0.214 75 L C 1.364 178.202 176.870 -0.054 0.000 1.115 75 L CA 0.473 55.276 54.840 -0.060 0.000 0.820 75 L CB -0.301 41.723 42.059 -0.058 0.000 0.944 75 L HN 0.215 nan 8.230 nan 0.000 0.452 76 L N 0.737 121.911 121.223 -0.082 0.000 2.648 76 L HA 0.221 4.561 4.340 -0.000 0.000 0.238 76 L C 1.530 178.390 176.870 -0.016 0.000 1.316 76 L CA -0.384 54.422 54.840 -0.056 0.000 1.241 76 L CB 0.367 42.377 42.059 -0.082 0.000 1.499 76 L HN 0.078 nan 8.230 nan 0.000 0.411 77 A N 0.437 123.262 122.820 0.008 0.000 2.167 77 A HA 0.098 4.417 4.320 -0.000 0.000 0.214 77 A C 2.189 179.798 177.584 0.042 0.000 1.151 77 A CA 1.050 53.115 52.037 0.047 0.000 0.735 77 A CB -0.032 18.993 19.000 0.042 0.000 0.802 77 A HN 0.558 nan 8.150 nan 0.000 0.467 78 A N -0.346 122.489 122.820 0.024 0.000 2.235 78 A HA 0.227 4.547 4.320 -0.000 0.000 0.208 78 A C 0.194 177.794 177.584 0.027 0.000 1.172 78 A CA 0.597 52.646 52.037 0.021 0.000 0.786 78 A CB -0.225 18.781 19.000 0.010 0.000 0.804 78 A HN 0.488 nan 8.150 nan 0.000 0.479 79 D N -0.711 119.713 120.400 0.040 0.000 2.506 79 D HA 0.453 5.093 4.640 -0.000 0.000 0.254 79 D C -1.013 175.331 176.300 0.074 0.000 1.089 79 D CA -0.584 53.446 54.000 0.050 0.000 1.050 79 D CB 0.474 41.301 40.800 0.046 0.000 1.221 79 D HN 0.051 nan 8.370 nan 0.000 0.589 80 D N -0.345 120.099 120.400 0.073 0.000 2.458 80 D HA 0.246 4.886 4.640 -0.000 0.000 0.243 80 D C -0.722 175.639 176.300 0.101 0.000 1.146 80 D CA 0.156 54.198 54.000 0.069 0.000 0.877 80 D CB 0.709 41.541 40.800 0.053 0.000 1.176 80 D HN -0.110 nan 8.370 nan 0.000 0.461 81 V N 2.351 122.288 119.914 0.040 0.000 2.293 81 V HA 0.583 4.702 4.120 -0.000 0.000 0.275 81 V C 0.607 176.630 176.094 -0.117 0.000 1.021 81 V CA -0.571 61.694 62.300 -0.059 0.000 0.815 81 V CB 0.665 32.438 31.823 -0.082 0.000 1.025 81 V HN 0.711 nan 8.190 nan 0.000 0.448 82 A N 4.668 127.406 122.820 -0.136 0.000 2.951 82 A HA 0.722 5.041 4.320 -0.000 0.000 0.239 82 A C 0.559 178.048 177.584 -0.158 0.000 1.623 82 A CA -0.510 51.465 52.037 -0.103 0.000 0.868 82 A CB 0.284 19.260 19.000 -0.040 0.000 1.712 82 A HN 0.845 nan 8.150 nan 0.000 0.558 90 R N 2.438 123.063 120.500 0.209 0.000 2.451 90 R HA 0.844 5.184 4.340 -0.000 0.000 0.307 90 R C -2.299 174.073 176.300 0.120 0.000 0.965 90 R CA -0.655 55.523 56.100 0.129 0.000 0.865 90 R CB 2.070 32.416 30.300 0.076 0.000 1.174 90 R HN 0.594 nan 8.270 nan 0.000 0.455 91 V N 4.045 124.020 119.914 0.101 0.000 2.623 91 V HA 0.243 4.363 4.120 -0.000 0.000 0.304 91 V C -1.429 174.707 176.094 0.070 0.000 1.054 91 V CA -0.780 61.564 62.300 0.073 0.000 0.882 91 V CB 2.113 33.964 31.823 0.047 0.000 1.002 91 V HN 0.809 nan 8.190 nan 0.000 0.424 92 D N 4.496 124.929 120.400 0.055 0.000 2.339 92 D HA 0.260 4.900 4.640 -0.000 0.000 0.241 92 D C 1.003 177.322 176.300 0.031 0.000 1.183 92 D CA 0.035 54.066 54.000 0.050 0.000 0.859 92 D CB 1.822 42.646 40.800 0.040 0.000 1.067 92 D HN 0.310 nan 8.370 nan 0.000 0.484 93 V N 5.050 124.981 119.914 0.029 0.000 2.594 93 V HA -0.219 3.901 4.120 -0.000 0.000 0.253 93 V C 2.312 178.395 176.094 -0.018 0.000 1.069 93 V CA 1.485 63.784 62.300 -0.003 0.000 1.082 93 V CB -0.588 31.217 31.823 -0.030 0.000 0.680 93 V HN 0.580 nan 8.190 nan 0.000 0.469 94 R N 0.257 120.751 120.500 -0.009 0.000 2.241 94 R HA -0.120 4.220 4.340 -0.000 0.000 0.224 94 R C 1.558 177.852 176.300 -0.009 0.000 1.101 94 R CA 1.342 57.436 56.100 -0.011 0.000 0.995 94 R CB -0.218 30.082 30.300 0.001 0.000 0.870 94 R HN 0.602 nan 8.270 nan 0.000 0.463 95 D N -0.584 119.814 120.400 -0.004 0.000 2.360 95 D HA 0.008 4.648 4.640 -0.000 0.000 0.210 95 D C 1.477 177.770 176.300 -0.011 0.000 1.047 95 D CA 0.498 54.496 54.000 -0.004 0.000 0.854 95 D CB 0.699 41.501 40.800 0.003 0.000 0.936 95 D HN 0.050 nan 8.370 nan 0.000 0.514 96 V N 0.724 120.629 119.914 -0.016 0.000 2.492 96 V HA -0.017 4.103 4.120 -0.000 0.000 0.241 96 V C 1.228 177.305 176.094 -0.028 0.000 1.041 96 V CA 0.439 62.725 62.300 -0.022 0.000 1.057 96 V CB 0.090 31.898 31.823 -0.025 0.000 0.711 96 V HN -0.100 nan 8.190 nan 0.000 0.468 97 V N 1.701 121.595 119.914 -0.033 0.000 2.637 97 V HA 0.103 4.223 4.120 -0.000 0.000 0.296 97 V C 0.303 176.376 176.094 -0.036 0.000 1.046 97 V CA -0.305 61.971 62.300 -0.040 0.000 1.066 97 V CB 0.183 31.974 31.823 -0.054 0.000 0.968 97 V HN 0.483 nan 8.190 nan 0.000 0.483 98 E N 2.755 122.933 120.200 -0.035 0.000 2.349 98 E HA 0.332 4.682 4.350 -0.000 0.000 0.265 98 E C 0.152 176.731 176.600 -0.036 0.000 1.064 98 E CA -0.377 56.004 56.400 -0.031 0.000 0.886 98 E CB 0.436 30.119 29.700 -0.029 0.000 1.036 98 E HN 0.760 nan 8.360 nan 0.000 0.413 99 E N -0.320 119.862 120.200 -0.031 0.000 2.637 99 E HA -0.279 4.071 4.350 -0.000 0.000 0.265 99 E C 0.120 176.698 176.600 -0.037 0.000 1.073 99 E CA 0.361 56.741 56.400 -0.032 0.000 0.778 99 E CB -1.356 28.323 29.700 -0.036 0.000 1.362 99 E HN 0.572 nan 8.360 nan 0.000 0.413 100 A N 0.019 122.819 122.820 -0.033 0.000 2.251 100 A HA -0.054 4.266 4.320 -0.000 0.000 0.209 100 A C 1.485 179.056 177.584 -0.021 0.000 1.187 100 A CA 0.731 52.748 52.037 -0.033 0.000 0.823 100 A CB 0.179 19.160 19.000 -0.030 0.000 0.846 100 A HN 0.290 nan 8.150 nan 0.000 0.486 101 D N 0.991 121.381 120.400 -0.018 0.000 2.202 101 D HA -0.127 4.513 4.640 -0.000 0.000 0.214 101 D C 0.943 177.237 176.300 -0.010 0.000 0.967 101 D CA 1.287 55.281 54.000 -0.011 0.000 0.871 101 D CB -0.585 40.209 40.800 -0.010 0.000 1.020 101 D HN 0.672 nan 8.370 nan 0.000 0.474 102 D N 1.259 121.650 120.400 -0.015 0.000 2.363 102 D HA 0.070 4.710 4.640 -0.000 0.000 0.220 102 D C 0.608 176.896 176.300 -0.020 0.000 0.994 102 D CA 0.013 54.004 54.000 -0.015 0.000 0.890 102 D CB 0.224 41.014 40.800 -0.018 0.000 0.906 102 D HN 0.013 nan 8.370 nan 0.000 0.530 103 A N 0.723 123.526 122.820 -0.028 0.000 2.302 103 A HA 0.222 4.542 4.320 -0.000 0.000 0.285 103 A C 0.472 178.048 177.584 -0.012 0.000 1.105 103 A CA -0.439 51.571 52.037 -0.045 0.000 0.816 103 A CB 1.037 19.989 19.000 -0.081 0.000 1.067 103 A HN -0.162 nan 8.150 nan 0.000 0.489 104 D N -1.064 119.338 120.400 0.003 0.000 2.123 104 D HA 0.109 4.749 4.640 -0.000 0.000 0.200 104 D C 0.074 176.504 176.300 0.216 0.000 0.976 104 D CA 2.473 56.540 54.000 0.111 0.000 0.831 104 D CB 0.007 40.920 40.800 0.188 0.000 0.974 104 D HN 0.644 nan 8.370 nan 0.000 0.469 105 Y N -3.639 116.642 120.300 -0.032 0.000 2.689 105 Y HA 0.573 5.123 4.550 -0.000 0.000 0.333 105 Y C -1.503 174.362 175.900 -0.059 0.000 1.208 105 Y CA -1.522 56.553 58.100 -0.042 0.000 1.055 105 Y CB 0.970 39.406 38.460 -0.040 0.000 1.304 105 Y HN -0.389 nan 8.280 nan 0.000 0.455 106 V N 2.203 122.140 119.914 0.038 0.000 2.398 106 V HA 0.488 4.608 4.120 -0.000 0.000 0.286 106 V C -0.543 175.494 176.094 -0.096 0.000 1.026 106 V CA -0.786 61.460 62.300 -0.091 0.000 0.868 106 V CB 1.283 33.061 31.823 -0.075 0.000 0.982 106 V HN 0.735 nan 8.190 nan 0.000 0.443 107 K N 3.464 123.759 120.400 -0.175 0.000 2.345 107 K HA 0.717 5.037 4.320 -0.000 0.000 0.255 107 K C -1.513 174.968 176.600 -0.199 0.000 0.934 107 K CA -0.568 55.616 56.287 -0.172 0.000 0.801 107 K CB 2.168 34.609 32.500 -0.098 0.000 1.137 107 K HN 0.471 nan 8.250 nan 0.000 0.424 108 V N 6.008 125.752 119.914 -0.283 0.000 2.370 108 V HA 0.332 4.452 4.120 -0.000 0.000 0.279 108 V C -0.013 176.062 176.094 -0.032 0.000 1.029 108 V CA -0.748 61.455 62.300 -0.161 0.000 0.870 108 V CB 0.932 32.653 31.823 -0.170 0.000 0.984 108 V HN 0.697 nan 8.190 nan 0.000 0.451 109 L N 3.431 124.650 121.223 -0.007 0.000 2.375 109 L HA 0.642 4.982 4.340 -0.000 0.000 0.268 109 L C 1.175 178.073 176.870 0.045 0.000 1.058 109 L CA -0.434 54.419 54.840 0.022 0.000 0.803 109 L CB 1.236 43.296 42.059 0.001 0.000 1.212 109 L HN 0.729 nan 8.230 nan 0.000 0.451 110 G N 0.932 109.762 108.800 0.050 0.000 4.178 110 G HA2 0.495 4.455 3.960 -0.000 0.000 0.287 110 G HA3 0.495 4.455 3.960 -0.000 0.000 0.287 110 G C -0.079 174.841 174.900 0.034 0.000 1.293 110 G CA -0.082 45.049 45.100 0.051 0.000 1.393 110 G HN 0.609 nan 8.290 nan 0.000 0.623 111 A N 0.385 123.220 122.820 0.025 0.000 2.276 111 A HA 0.929 5.249 4.320 -0.000 0.000 0.316 111 A C 0.821 178.415 177.584 0.017 0.000 1.229 111 A CA 0.266 52.313 52.037 0.017 0.000 0.851 111 A CB 0.656 19.662 19.000 0.009 0.000 1.165 111 A HN 1.923 nan 8.150 nan 0.000 0.513 112 G N 1.500 110.310 108.800 0.016 0.000 2.549 112 G HA2 0.043 4.003 3.960 -0.000 0.000 0.404 112 G HA3 0.043 4.003 3.960 -0.000 0.000 0.404 112 G C -0.707 174.205 174.900 0.020 0.000 1.292 112 G CA -0.418 44.691 45.100 0.016 0.000 0.935 112 G HN 0.987 nan 8.290 nan 0.000 0.512 113 Q N -1.505 118.308 119.800 0.021 0.000 2.248 113 Q HA 0.669 5.009 4.340 -0.000 0.000 0.263 113 Q C -0.379 175.642 176.000 0.035 0.000 1.007 113 Q CA -0.914 54.902 55.803 0.022 0.000 0.877 113 Q CB 2.592 31.338 28.738 0.014 0.000 1.315 113 Q HN 0.664 nan 8.270 nan 0.000 0.454 114 V N 2.153 122.089 119.914 0.037 0.000 2.325 114 V HA 0.294 4.414 4.120 -0.000 0.000 0.280 114 V C 0.291 176.409 176.094 0.041 0.000 1.016 114 V CA -0.501 61.834 62.300 0.059 0.000 0.818 114 V CB 0.873 32.733 31.823 0.062 0.000 1.019 114 V HN 0.713 nan 8.190 nan 0.000 0.434 115 R N 1.343 121.862 120.500 0.033 0.000 2.297 115 R HA 0.241 4.581 4.340 -0.000 0.000 0.197 115 R C 0.378 176.530 176.300 -0.246 0.000 0.943 115 R CA 0.351 56.387 56.100 -0.107 0.000 1.038 115 R CB 0.203 30.400 30.300 -0.171 0.000 0.957 115 R HN 0.683 nan 8.270 nan 0.000 0.484 116 H N 0.486 119.583 119.070 0.045 0.000 2.797 116 H HA 0.158 4.714 4.556 -0.000 0.000 0.362 116 H C -0.443 174.949 175.328 0.107 0.000 1.183 116 H CA -0.883 55.224 56.048 0.097 0.000 1.197 116 H CB 1.494 31.315 29.762 0.099 0.000 1.835 116 H HN 0.114 nan 8.280 nan 0.000 0.567 117 E N 1.986 122.356 120.200 0.284 0.000 2.044 117 E HA 0.382 4.732 4.350 -0.000 0.000 0.282 117 E C -0.794 175.938 176.600 0.220 0.000 1.031 117 E CA -0.344 56.167 56.400 0.184 0.000 0.824 117 E CB 0.537 30.309 29.700 0.119 0.000 1.076 117 E HN 0.265 nan 8.360 nan 0.000 0.395 118 L N 2.839 124.159 121.223 0.162 0.000 2.325 118 L HA 0.424 4.763 4.340 -0.000 0.000 0.278 118 L C -0.168 176.761 176.870 0.098 0.000 1.023 118 L CA -0.906 54.023 54.840 0.148 0.000 0.811 118 L CB 2.130 44.260 42.059 0.119 0.000 1.249 118 L HN 0.526 nan 8.230 nan 0.000 0.431 119 T N 3.848 118.464 114.554 0.102 0.000 2.977 119 T HA 0.493 4.842 4.350 -0.000 0.000 0.346 119 T C -0.234 174.522 174.700 0.094 0.000 1.140 119 T CA -0.385 61.757 62.100 0.069 0.000 1.040 119 T CB 0.230 69.133 68.868 0.058 0.000 1.046 119 T HN 0.247 nan 8.240 nan 0.000 0.494 120 L N 4.009 125.297 121.223 0.109 0.000 2.289 120 L HA 0.613 4.953 4.340 -0.000 0.000 0.285 120 L C -0.173 176.875 176.870 0.297 0.000 1.049 120 L CA -0.878 54.087 54.840 0.208 0.000 0.804 120 L CB 1.148 43.403 42.059 0.326 0.000 1.195 120 L HN 0.494 nan 8.230 nan 0.000 0.428 121 I N 3.189 123.912 120.570 0.255 0.000 2.382 121 I HA 0.706 4.876 4.170 -0.000 0.000 0.285 121 I C -0.008 176.221 176.117 0.187 0.000 1.007 121 I CA -0.139 61.309 61.300 0.247 0.000 1.142 121 I CB 1.531 39.610 38.000 0.132 0.000 1.289 121 I HN 0.704 nan 8.210 nan 0.000 0.453 122 A N 4.406 127.342 122.820 0.194 0.000 2.593 122 A HA 0.486 4.806 4.320 -0.000 0.000 0.290 122 A C -0.088 177.456 177.584 -0.065 0.000 1.126 122 A CA -0.596 51.374 52.037 -0.112 0.000 0.695 122 A CB 1.334 20.015 19.000 -0.532 0.000 1.290 122 A HN 0.619 nan 8.150 nan 0.000 0.414 123 D N -0.112 120.239 120.400 -0.082 0.000 2.194 123 D HA 0.047 4.687 4.640 -0.000 0.000 0.204 123 D C -0.468 175.829 176.300 -0.004 0.000 0.964 123 D CA 1.529 55.534 54.000 0.007 0.000 0.846 123 D CB 0.381 41.231 40.800 0.083 0.000 0.962 123 D HN 0.507 nan 8.370 nan 0.000 0.490 124 D N -1.537 118.789 120.400 -0.123 0.000 2.753 124 D HA 0.364 5.003 4.640 -0.000 0.000 0.224 124 D C -1.587 174.510 176.300 -0.339 0.000 1.213 124 D CA -0.561 53.405 54.000 -0.057 0.000 0.833 124 D CB 1.471 42.349 40.800 0.129 0.000 1.607 124 D HN -0.275 nan 8.370 nan 0.000 0.463 125 F N 0.475 120.464 119.950 0.064 0.000 2.599 125 F HA 0.453 4.980 4.527 -0.000 0.000 0.311 125 F C 0.689 176.515 175.800 0.043 0.000 1.076 125 F CA -0.742 57.287 58.000 0.047 0.000 0.937 125 F CB 2.074 41.094 39.000 0.035 0.000 1.282 125 F HN 0.196 nan 8.300 nan 0.000 0.460 126 S N -0.145 115.691 115.700 0.227 0.000 2.672 126 S HA 0.267 4.737 4.470 -0.000 0.000 0.276 126 S C 0.868 175.545 174.600 0.128 0.000 1.207 126 S CA -0.603 57.680 58.200 0.139 0.000 1.002 126 S CB 1.601 64.856 63.200 0.092 0.000 0.998 126 S HN 0.850 nan 8.310 nan 0.000 0.542 127 E N 1.203 121.453 120.200 0.084 0.000 2.118 127 E HA -0.126 4.224 4.350 -0.000 0.000 0.195 127 E C 1.805 178.436 176.600 0.052 0.000 0.992 127 E CA 1.285 57.721 56.400 0.059 0.000 0.804 127 E CB -0.819 28.907 29.700 0.043 0.000 0.741 127 E HN 0.913 nan 8.360 nan 0.000 0.458 128 G N -0.105 108.729 108.800 0.056 0.000 2.623 128 G HA2 -0.037 3.923 3.960 -0.000 0.000 0.214 128 G HA3 -0.037 3.923 3.960 -0.000 0.000 0.214 128 G C 1.470 176.407 174.900 0.062 0.000 1.138 128 G CA 0.524 45.653 45.100 0.048 0.000 0.794 128 G HN 0.349 nan 8.290 nan 0.000 0.535 129 A N 0.609 123.487 122.820 0.096 0.000 1.970 129 A HA 0.191 4.511 4.320 -0.000 0.000 0.216 129 A C 2.361 180.007 177.584 0.103 0.000 1.170 129 A CA 0.952 53.070 52.037 0.136 0.000 0.645 129 A CB -0.201 18.942 19.000 0.238 0.000 0.816 129 A HN 0.292 nan 8.150 nan 0.000 0.447 130 R N -0.346 120.190 120.500 0.059 0.000 2.057 130 R HA -0.062 4.278 4.340 -0.000 0.000 0.229 130 R C 2.081 178.372 176.300 -0.015 0.000 1.136 130 R CA 1.400 57.483 56.100 -0.028 0.000 0.952 130 R CB -0.316 29.957 30.300 -0.045 0.000 0.848 130 R HN 0.619 nan 8.270 nan 0.000 0.430 131 E N 0.574 120.778 120.200 0.006 0.000 2.130 131 E HA -0.232 4.118 4.350 -0.000 0.000 0.196 131 E C 1.810 178.416 176.600 0.010 0.000 0.998 131 E CA 1.379 57.783 56.400 0.006 0.000 0.806 131 E CB 0.060 29.768 29.700 0.013 0.000 0.738 131 E HN 0.275 nan 8.360 nan 0.000 0.459 132 K N -0.010 120.403 120.400 0.021 0.000 2.243 132 K HA -0.013 4.307 4.320 -0.000 0.000 0.201 132 K C 1.975 178.590 176.600 0.026 0.000 1.051 132 K CA 0.496 56.798 56.287 0.025 0.000 0.970 132 K CB 0.406 32.927 32.500 0.035 0.000 0.755 132 K HN -0.023 nan 8.250 nan 0.000 0.465 133 V N 0.933 120.859 119.914 0.020 0.000 2.599 133 V HA -0.096 4.024 4.120 -0.000 0.000 0.245 133 V C 1.799 177.894 176.094 0.001 0.000 1.046 133 V CA 1.375 63.686 62.300 0.018 0.000 1.065 133 V CB -0.050 31.779 31.823 0.009 0.000 0.703 133 V HN 0.234 nan 8.190 nan 0.000 0.464 134 E N 0.494 120.685 120.200 -0.016 0.000 2.107 134 E HA -0.074 4.276 4.350 -0.000 0.000 0.191 134 E C 2.235 178.831 176.600 -0.006 0.000 0.982 134 E CA 1.019 57.408 56.400 -0.019 0.000 0.809 134 E CB -0.296 29.386 29.700 -0.031 0.000 0.756 134 E HN 0.592 nan 8.360 nan 0.000 0.459 135 G N 0.098 108.897 108.800 -0.001 0.000 2.534 135 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.217 135 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.217 135 G C 1.060 175.964 174.900 0.006 0.000 1.128 135 G CA 0.559 45.660 45.100 0.002 0.000 0.784 135 G HN 0.257 nan 8.290 nan 0.000 0.542 136 A N -0.041 122.787 122.820 0.012 0.000 2.610 136 A HA 0.587 4.907 4.320 -0.000 0.000 0.286 136 A C 1.198 178.795 177.584 0.023 0.000 1.306 136 A CA 0.539 52.586 52.037 0.017 0.000 0.942 136 A CB -0.524 18.491 19.000 0.024 0.000 1.112 136 A HN 1.512 nan 8.150 nan 0.000 0.527 137 G N -0.866 107.943 108.800 0.015 0.000 2.540 137 G HA2 0.385 4.345 3.960 -0.000 0.000 0.260 137 G HA3 0.385 4.345 3.960 -0.000 0.000 0.260 137 G C 0.373 175.286 174.900 0.022 0.000 0.993 137 G CA 0.176 45.285 45.100 0.015 0.000 1.327 137 G HN 2.076 nan 8.290 nan 0.000 0.485 138 G N -0.554 108.252 108.800 0.010 0.000 2.349 138 G HA2 0.959 4.919 3.960 -0.000 0.000 0.294 138 G HA3 0.959 4.919 3.960 -0.000 0.000 0.294 138 G C -0.321 174.569 174.900 -0.016 0.000 1.380 138 G CA 0.516 45.622 45.100 0.010 0.000 0.811 138 G HN 2.026 nan 8.290 nan 0.000 0.519 139 S N -1.815 113.872 115.700 -0.023 0.000 2.648 139 S HA 0.839 5.309 4.470 -0.000 0.000 0.305 139 S C -1.069 173.467 174.600 -0.106 0.000 1.094 139 S CA -0.942 57.222 58.200 -0.059 0.000 0.983 139 S CB 2.197 65.371 63.200 -0.043 0.000 1.101 139 S HN 1.235 nan 8.310 nan 0.000 0.514 140 V N 1.406 121.201 119.914 -0.198 0.000 2.482 140 V HA 0.424 4.544 4.120 -0.000 0.000 0.295 140 V C -0.860 175.051 176.094 -0.305 0.000 1.026 140 V CA -0.437 61.617 62.300 -0.409 0.000 0.856 140 V CB 1.428 32.796 31.823 -0.758 0.000 1.001 140 V HN 0.985 nan 8.190 nan 0.000 0.424 141 E N 4.176 124.294 120.200 -0.137 0.000 2.133 141 E HA 0.415 4.765 4.350 -0.000 0.000 0.274 141 E C -1.033 175.653 176.600 0.143 0.000 0.930 141 E CA -0.817 55.582 56.400 -0.002 0.000 0.770 141 E CB 2.297 32.019 29.700 0.038 0.000 1.104 141 E HN 0.374 nan 8.360 nan 0.000 0.403 142 L N 3.150 124.448 121.223 0.126 0.000 2.305 142 L HA 0.210 4.550 4.340 -0.000 0.000 0.281 142 L C 0.057 177.005 176.870 0.130 0.000 1.085 142 L CA 0.243 55.208 54.840 0.207 0.000 0.813 142 L CB 1.258 43.405 42.059 0.147 0.000 1.157 142 L HN 0.478 nan 8.230 nan 0.000 0.436 143 T N 2.353 116.982 114.554 0.126 0.000 2.766 143 T HA 0.053 4.403 4.350 -0.000 0.000 0.295 143 T C 0.714 175.444 174.700 0.049 0.000 1.024 143 T CA -0.171 61.974 62.100 0.075 0.000 1.018 143 T CB 0.359 69.265 68.868 0.062 0.000 1.002 143 T HN 0.623 nan 8.240 nan 0.000 0.532 144 D N -0.196 120.224 120.400 0.034 0.000 2.264 144 D HA -0.006 4.634 4.640 -0.000 0.000 0.208 144 D C 1.859 178.166 176.300 0.013 0.000 0.966 144 D CA 0.349 54.362 54.000 0.021 0.000 0.864 144 D CB -0.050 40.760 40.800 0.018 0.000 0.933 144 D HN 0.317 nan 8.370 nan 0.000 0.499 145 L N -0.158 121.073 121.223 0.013 0.000 2.270 145 L HA 0.137 4.477 4.340 -0.000 0.000 0.210 145 L C 2.055 178.914 176.870 -0.018 0.000 1.104 145 L CA 0.693 55.533 54.840 -0.001 0.000 0.804 145 L CB 0.017 42.081 42.059 0.008 0.000 0.937 145 L HN 0.081 nan 8.230 nan 0.000 0.450 146 G N -0.939 107.863 108.800 0.003 0.000 2.848 146 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.208 146 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.208 146 G C 0.573 175.473 174.900 -0.000 0.000 1.152 146 G CA -0.197 44.903 45.100 -0.000 0.000 0.789 146 G HN 0.425 nan 8.290 nan 0.000 0.531 147 E N 0.476 120.675 120.200 -0.003 0.000 2.594 147 E HA 0.125 4.475 4.350 -0.000 0.000 0.300 147 E C 0.574 177.162 176.600 -0.019 0.000 1.568 147 E CA -0.069 56.330 56.400 -0.002 0.000 1.811 147 E CB 0.173 29.874 29.700 0.003 0.000 1.458 147 E HN 0.556 nan 8.360 nan 0.000 0.470 148 E N 0.272 120.450 120.200 -0.035 0.000 2.465 148 E HA 0.075 4.425 4.350 -0.000 0.000 0.209 148 E C 0.328 176.905 176.600 -0.038 0.000 0.951 148 E CA -0.108 56.261 56.400 -0.051 0.000 0.997 148 E CB 0.535 30.176 29.700 -0.098 0.000 1.025 148 E HN 0.058 nan 8.360 nan 0.000 0.500 149 R N 2.206 122.692 120.500 -0.024 0.000 3.641 149 R HA 0.139 4.479 4.340 -0.000 0.000 0.189 149 R C -0.049 176.249 176.300 -0.003 0.000 1.706 149 R CA 0.361 56.455 56.100 -0.009 0.000 1.311 149 R CB -0.120 30.185 30.300 0.007 0.000 1.330 149 R HN 0.147 nan 8.270 nan 0.000 0.727 150 Q N 0.000 119.796 119.800 -0.007 0.000 2.315 150 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 150 Q CA 0.000 55.801 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