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 1vq7_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 0.000 174.693 174.700 -0.012 0.000 1.109 1 T CA 0.000 62.094 62.100 -0.011 0.000 1.349 1 T CB 0.000 68.860 68.868 -0.013 0.000 0.612 2 S N 1.546 117.238 115.700 -0.013 0.000 2.693 2 S HA 0.521 4.991 4.470 -0.000 0.000 0.276 2 S C 1.366 175.953 174.600 -0.021 0.000 1.192 2 S CA -0.833 57.359 58.200 -0.013 0.000 0.994 2 S CB 1.745 64.939 63.200 -0.009 0.000 1.012 2 S HN 0.817 nan 8.310 nan 0.000 0.550 3 K N 1.037 121.425 120.400 -0.021 0.000 2.009 3 K HA -0.152 4.168 4.320 -0.000 0.000 0.210 3 K C 2.043 178.615 176.600 -0.046 0.000 1.049 3 K CA 1.535 57.804 56.287 -0.030 0.000 0.929 3 K CB -0.341 32.147 32.500 -0.020 0.000 0.714 3 K HN 0.653 nan 8.250 nan 0.000 0.440 4 K N 0.594 120.975 120.400 -0.031 0.000 2.020 4 K HA -0.226 4.094 4.320 -0.000 0.000 0.212 4 K C 2.106 178.676 176.600 -0.051 0.000 1.050 4 K CA 1.871 58.139 56.287 -0.032 0.000 0.929 4 K CB -0.148 32.353 32.500 0.001 0.000 0.714 4 K HN -0.045 nan 8.250 nan 0.000 0.443 5 K N 1.234 121.614 120.400 -0.033 0.000 2.360 5 K HA -0.111 4.209 4.320 -0.000 0.000 0.201 5 K C 1.390 177.960 176.600 -0.049 0.000 1.046 5 K CA 1.327 57.596 56.287 -0.031 0.000 0.940 5 K CB 0.061 32.550 32.500 -0.018 0.000 0.748 5 K HN 0.069 nan 8.250 nan 0.000 0.465 6 R N -0.541 119.918 120.500 -0.068 0.000 2.334 6 R HA 0.098 4.438 4.340 -0.000 0.000 0.216 6 R C 1.266 177.491 176.300 -0.125 0.000 0.905 6 R CA -0.004 56.051 56.100 -0.075 0.000 1.064 6 R CB 0.304 30.569 30.300 -0.058 0.000 1.046 6 R HN 0.179 nan 8.270 nan 0.000 0.508 7 Q N 0.563 120.233 119.800 -0.217 0.000 2.230 7 Q HA -0.008 4.331 4.340 -0.000 0.000 0.202 7 Q C 0.396 176.214 176.000 -0.302 0.000 0.963 7 Q CA 0.815 56.354 55.803 -0.441 0.000 0.866 7 Q CB 0.036 28.152 28.738 -1.036 0.000 0.931 7 Q HN 0.043 nan 8.270 nan 0.000 0.452 8 R N 0.677 121.104 120.500 -0.122 0.000 2.473 8 R HA 0.123 4.463 4.340 -0.000 0.000 0.315 8 R C 0.989 177.287 176.300 -0.003 0.000 0.972 8 R CA 1.038 57.137 56.100 -0.001 0.000 1.047 8 R CB -0.475 29.834 30.300 0.014 0.000 0.932 8 R HN 0.503 nan 8.270 nan 0.000 0.411 9 G N 1.083 109.901 108.800 0.030 0.000 2.253 9 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.209 9 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.209 9 G C 0.692 175.604 174.900 0.019 0.000 0.997 9 G CA 0.259 45.369 45.100 0.018 0.000 0.640 9 G HN 0.568 nan 8.290 nan 0.000 0.496 10 S N 0.436 116.149 115.700 0.021 0.000 2.603 10 S HA 0.283 4.753 4.470 -0.000 0.000 0.220 10 S C 1.555 176.202 174.600 0.079 0.000 0.967 10 S CA 1.336 59.553 58.200 0.029 0.000 0.920 10 S CB 0.291 63.484 63.200 -0.013 0.000 0.773 10 S HN 1.384 nan 8.310 nan 0.000 0.529 11 R N 0.580 121.145 120.500 0.109 0.000 1.206 11 R HA -0.311 4.028 4.340 -0.000 0.000 0.020 11 R C 1.364 177.742 176.300 0.130 0.000 0.960 11 R CA 2.822 58.975 56.100 0.089 0.000 1.963 11 R CB -2.625 27.691 30.300 0.027 0.000 0.163 11 R HN 0.662 nan 8.270 nan 0.000 0.724 12 T N -2.168 112.459 114.554 0.122 0.000 3.129 12 T HA 0.108 4.458 4.350 -0.000 0.000 0.251 12 T C 0.482 175.300 174.700 0.197 0.000 1.117 12 T CA 0.790 62.964 62.100 0.123 0.000 1.034 12 T CB -0.411 68.510 68.868 0.087 0.000 0.968 12 T HN 0.645 nan 8.240 nan 0.000 0.526 13 H N 1.142 120.221 119.070 0.016 0.000 2.594 13 H HA -0.218 4.338 4.556 -0.000 0.000 0.316 13 H C 1.531 176.871 175.328 0.019 0.000 1.107 13 H CA 0.374 56.432 56.048 0.016 0.000 1.133 13 H CB -1.592 28.179 29.762 0.016 0.000 1.459 13 H HN 0.810 nan 8.280 nan 0.000 0.411 14 G N -1.314 107.545 108.800 0.098 0.000 2.162 14 G HA2 -0.332 3.627 3.960 -0.000 0.000 0.260 14 G HA3 -0.332 3.627 3.960 -0.000 0.000 0.260 14 G C 1.167 176.112 174.900 0.074 0.000 0.976 14 G CA 0.517 45.656 45.100 0.066 0.000 0.655 14 G HN 0.802 nan 8.290 nan 0.000 0.533 15 G N -0.461 108.391 108.800 0.087 0.000 2.880 15 G HA2 0.532 4.491 3.960 -0.000 0.000 0.209 15 G HA3 0.532 4.491 3.960 -0.000 0.000 0.209 15 G C 1.562 176.499 174.900 0.062 0.000 1.157 15 G CA 1.545 46.692 45.100 0.079 0.000 0.779 15 G HN 2.072 nan 8.290 nan 0.000 0.539 16 G N -0.182 108.652 108.800 0.057 0.000 2.488 16 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.237 16 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.237 16 G C 0.407 175.338 174.900 0.051 0.000 1.209 16 G CA 0.236 45.365 45.100 0.049 0.000 0.929 16 G HN 1.201 nan 8.290 nan 0.000 0.578 17 S N 0.812 116.539 115.700 0.046 0.000 2.558 17 S HA 0.196 4.666 4.470 -0.000 0.000 0.288 17 S C 1.718 176.362 174.600 0.073 0.000 1.318 17 S CA 0.945 59.187 58.200 0.070 0.000 1.056 17 S CB 0.295 63.522 63.200 0.044 0.000 0.853 17 S HN 1.733 nan 8.310 nan 0.000 0.505 18 H N 4.037 123.090 119.070 -0.029 0.000 2.567 18 H HA 0.142 4.698 4.556 -0.000 0.000 0.276 18 H C 0.796 176.086 175.328 -0.063 0.000 1.016 18 H CA 0.888 56.911 56.048 -0.042 0.000 1.186 18 H CB -0.104 29.640 29.762 -0.030 0.000 1.351 18 H HN 0.682 nan 8.280 nan 0.000 0.605 19 K N 0.126 120.315 120.400 -0.351 0.000 2.404 19 K HA 0.034 4.354 4.320 -0.000 0.000 0.194 19 K C 1.068 177.507 176.600 -0.269 0.000 1.023 19 K CA -0.079 55.975 56.287 -0.388 0.000 1.094 19 K CB 0.461 32.809 32.500 -0.253 0.000 0.841 19 K HN 0.243 nan 8.250 nan 0.000 0.523 20 N N 1.559 120.103 118.700 -0.260 0.000 2.124 20 N HA -0.051 4.689 4.740 -0.000 0.000 0.189 20 N C 0.400 175.453 175.510 -0.762 0.000 1.050 20 N CA 0.880 53.660 53.050 -0.450 0.000 0.848 20 N CB -0.089 38.206 38.487 -0.321 0.000 1.027 20 N HN 0.014 nan 8.380 nan 0.000 0.435 21 R N 2.044 122.253 120.500 -0.485 0.000 2.824 21 R HA 0.121 4.461 4.340 -0.000 0.000 0.240 21 R C 0.730 176.927 176.300 -0.171 0.000 1.548 21 R CA 0.251 56.170 56.100 -0.302 0.000 1.119 21 R CB 0.282 30.525 30.300 -0.095 0.000 1.189 21 R HN 0.253 nan 8.270 nan 0.000 0.596 22 R N 0.019 120.425 120.500 -0.158 0.000 2.366 22 R HA 0.364 4.704 4.340 -0.000 0.000 0.113 22 R C 1.061 177.357 176.300 -0.006 0.000 1.519 22 R CA -0.303 55.752 56.100 -0.075 0.000 1.310 22 R CB -0.111 30.136 30.300 -0.089 0.000 1.109 22 R HN 0.450 nan 8.270 nan 0.000 0.432 23 G N -0.630 108.177 108.800 0.011 0.000 2.641 23 G HA2 0.368 4.328 3.960 -0.000 0.000 0.239 23 G HA3 0.368 4.328 3.960 -0.000 0.000 0.239 23 G C 0.468 175.407 174.900 0.065 0.000 1.402 23 G CA 0.140 45.259 45.100 0.032 0.000 1.046 23 G HN 0.464 nan 8.290 nan 0.000 0.565 24 A N -0.902 121.949 122.820 0.053 0.000 2.225 24 A HA 0.146 4.466 4.320 -0.000 0.000 0.215 24 A C 2.361 179.988 177.584 0.072 0.000 1.164 24 A CA 1.917 53.990 52.037 0.060 0.000 0.710 24 A CB -0.788 18.239 19.000 0.045 0.000 0.780 24 A HN 0.950 nan 8.150 nan 0.000 0.473 25 G N -1.377 107.465 108.800 0.071 0.000 2.422 25 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.218 25 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.218 25 G C 1.415 176.384 174.900 0.114 0.000 1.140 25 G CA 1.185 46.326 45.100 0.068 0.000 0.775 25 G HN 0.717 nan 8.290 nan 0.000 0.545 26 H N 0.697 119.773 119.070 0.010 0.000 2.524 26 H HA 0.159 4.715 4.556 -0.000 0.000 0.282 26 H C 2.244 177.587 175.328 0.025 0.000 1.016 26 H CA 0.716 56.771 56.048 0.011 0.000 1.270 26 H CB 0.135 29.898 29.762 0.002 0.000 1.394 26 H HN 0.310 nan 8.280 nan 0.000 0.568 27 R N -1.182 119.328 120.500 0.016 0.000 2.397 27 R HA 0.232 4.572 4.340 -0.000 0.000 0.241 27 R C 0.876 177.201 176.300 0.042 0.000 0.914 27 R CA 0.428 56.511 56.100 -0.028 0.000 1.071 27 R CB 0.710 31.011 30.300 0.001 0.000 1.116 27 R HN 0.330 nan 8.270 nan 0.000 0.524 28 G N 1.181 110.033 108.800 0.087 0.000 2.160 28 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.251 28 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.251 28 G C 0.355 175.402 174.900 0.245 0.000 1.008 28 G CA 0.144 45.360 45.100 0.193 0.000 0.724 28 G HN 0.773 nan 8.290 nan 0.000 0.514 29 G N -1.961 106.917 108.800 0.130 0.000 2.525 29 G HA2 0.366 4.325 3.960 -0.000 0.000 0.685 29 G HA3 0.366 4.325 3.960 -0.000 0.000 0.685 29 G C -0.470 174.470 174.900 0.068 0.000 1.285 29 G CA 0.077 45.242 45.100 0.108 0.000 0.849 29 G HN 0.934 nan 8.290 nan 0.000 0.653 30 R N 0.818 121.349 120.500 0.051 0.000 2.489 30 R HA 0.520 4.860 4.340 -0.000 0.000 0.287 30 R C 1.730 178.049 176.300 0.032 0.000 1.053 30 R CA 2.386 58.508 56.100 0.036 0.000 1.036 30 R CB 0.422 30.740 30.300 0.030 0.000 0.966 30 R HN 2.469 nan 8.270 nan 0.000 0.432 31 G N 3.079 111.896 108.800 0.027 0.000 2.622 31 G HA2 -0.382 3.578 3.960 -0.000 0.000 0.307 31 G HA3 -0.382 3.578 3.960 -0.000 0.000 0.307 31 G C 0.290 175.210 174.900 0.033 0.000 1.226 31 G CA 0.488 45.604 45.100 0.027 0.000 0.997 31 G HN 0.676 nan 8.290 nan 0.000 0.551 32 D N 2.456 122.876 120.400 0.033 0.000 2.319 32 D HA 0.424 5.064 4.640 -0.000 0.000 0.230 32 D C 1.519 177.803 176.300 -0.026 0.000 1.094 32 D CA 0.878 54.900 54.000 0.038 0.000 0.856 32 D CB -0.415 40.414 40.800 0.048 0.000 0.915 32 D HN 0.823 nan 8.370 nan 0.000 0.517 33 A N -0.405 122.410 122.820 -0.009 0.000 2.561 33 A HA 0.363 4.683 4.320 -0.000 0.000 0.234 33 A C 1.609 179.135 177.584 -0.096 0.000 1.055 33 A CA 0.884 52.914 52.037 -0.013 0.000 0.756 33 A CB 0.070 19.099 19.000 0.048 0.000 0.986 33 A HN 0.369 nan 8.150 nan 0.000 0.505 34 G N 2.041 110.769 108.800 -0.121 0.000 2.179 34 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.260 34 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.260 34 G C 0.874 175.561 174.900 -0.355 0.000 0.977 34 G CA 1.032 45.921 45.100 -0.352 0.000 0.641 34 G HN 1.653 nan 8.290 nan 0.000 0.533 35 R N 1.146 121.431 120.500 -0.358 0.000 2.371 35 R HA 0.035 4.375 4.340 -0.000 0.000 0.226 35 R C 1.449 177.532 176.300 -0.361 0.000 1.132 35 R CA 2.185 57.887 56.100 -0.663 0.000 1.027 35 R CB -0.395 29.383 30.300 -0.871 0.000 0.848 35 R HN 0.507 nan 8.270 nan 0.000 0.479 36 D N -2.005 118.295 120.400 -0.167 0.000 2.520 36 D HA 0.124 4.764 4.640 -0.000 0.000 0.223 36 D C 0.477 176.777 176.300 0.000 0.000 1.186 36 D CA -0.259 53.707 54.000 -0.056 0.000 0.821 36 D CB 0.330 41.093 40.800 -0.062 0.000 1.072 36 D HN 0.026 nan 8.370 nan 0.000 0.518 37 K N 0.454 120.866 120.400 0.020 0.000 4.650 37 K HA 0.120 4.440 4.320 -0.000 0.000 0.256 37 K C 1.836 178.570 176.600 0.223 0.000 1.139 37 K CA 0.068 56.429 56.287 0.123 0.000 1.927 37 K CB -0.662 31.972 32.500 0.224 0.000 2.928 37 K HN 0.068 nan 8.250 nan 0.000 0.661 38 H N 1.466 120.610 119.070 0.124 0.000 2.489 38 H HA 0.069 4.625 4.556 -0.000 0.000 0.293 38 H C -0.207 175.233 175.328 0.187 0.000 1.066 38 H CA 0.918 57.059 56.048 0.155 0.000 1.305 38 H CB 0.044 29.864 29.762 0.096 0.000 1.386 38 H HN 0.352 nan 8.280 nan 0.000 0.551 39 E N 0.637 120.758 120.200 -0.131 0.000 3.385 39 E HA 0.122 4.472 4.350 -0.000 0.000 0.206 39 E C 0.218 176.791 176.600 -0.045 0.000 0.997 39 E CA -0.463 55.906 56.400 -0.052 0.000 1.278 39 E CB -0.052 29.578 29.700 -0.117 0.000 1.165 39 E HN 0.421 nan 8.360 nan 0.000 0.452 40 F N -0.317 119.562 119.950 -0.119 0.000 2.293 40 F HA -0.007 4.520 4.527 -0.000 0.000 0.300 40 F C 1.041 176.845 175.800 0.006 0.000 1.086 40 F CA 0.219 58.139 58.000 -0.133 0.000 1.375 40 F CB -0.530 38.343 39.000 -0.211 0.000 1.045 40 F HN 0.035 nan 8.300 nan 0.000 0.516 41 H N 2.522 121.007 119.070 -0.975 0.000 3.115 41 H HA -0.065 4.491 4.556 -0.000 0.000 0.324 41 H C 0.411 175.617 175.328 -0.202 0.000 1.007 41 H CA 0.913 56.561 56.048 -0.667 0.000 1.385 41 H CB -0.335 29.063 29.762 -0.606 0.000 1.351 41 H HN 0.466 nan 8.280 nan 0.000 0.592 42 N N 1.219 119.904 118.700 -0.025 0.000 2.727 42 N HA -0.219 4.520 4.740 -0.000 0.000 0.249 42 N C -1.006 174.415 175.510 -0.148 0.000 1.048 42 N CA 0.279 53.290 53.050 -0.066 0.000 0.714 42 N CB -1.025 37.397 38.487 -0.108 0.000 0.959 42 N HN 0.609 nan 8.380 nan 0.000 0.544 43 H N -0.133 118.932 119.070 -0.008 0.000 2.600 43 H HA 0.287 4.843 4.556 -0.000 0.000 0.357 43 H C -0.349 174.991 175.328 0.020 0.000 1.106 43 H CA -0.711 55.338 56.048 0.002 0.000 1.193 43 H CB 1.126 30.891 29.762 0.006 0.000 1.594 43 H HN 0.089 nan 8.280 nan 0.000 0.526 44 E N 4.329 124.608 120.200 0.132 0.000 2.413 44 E HA 0.029 4.379 4.350 -0.000 0.000 0.263 44 E C -1.953 174.707 176.600 0.100 0.000 1.015 44 E CA -1.458 54.994 56.400 0.087 0.000 0.916 44 E CB 0.386 30.120 29.700 0.058 0.000 0.947 44 E HN 0.430 nan 8.360 nan 0.000 0.440 45 P HA 0.010 nan 4.420 nan 0.000 0.271 45 P C -0.231 177.092 177.300 0.038 0.000 1.233 45 P CA 0.017 63.151 63.100 0.057 0.000 0.789 45 P CB 0.662 32.387 31.700 0.042 0.000 0.951 46 L N 0.165 121.400 121.223 0.020 0.000 2.472 46 L HA 0.577 4.917 4.340 -0.000 0.000 0.260 46 L C 1.239 178.115 176.870 0.010 0.000 1.209 46 L CA 0.452 55.298 54.840 0.009 0.000 0.817 46 L CB -0.301 41.755 42.059 -0.005 0.000 1.106 46 L HN 0.815 nan 8.230 nan 0.000 0.479 47 G N 0.710 109.516 108.800 0.010 0.000 2.406 47 G HA2 -0.036 3.924 3.960 -0.000 0.000 0.680 47 G HA3 -0.036 3.924 3.960 -0.000 0.000 0.680 47 G C -1.532 173.378 174.900 0.016 0.000 1.338 47 G CA -0.949 44.158 45.100 0.011 0.000 0.941 47 G HN 0.462 nan 8.290 nan 0.000 0.633 48 K N -0.202 120.209 120.400 0.018 0.000 2.138 48 K HA 0.727 5.047 4.320 -0.000 0.000 0.263 48 K C -0.385 176.233 176.600 0.031 0.000 0.965 48 K CA -0.591 55.711 56.287 0.025 0.000 0.868 48 K CB 1.888 34.403 32.500 0.025 0.000 1.083 48 K HN 0.540 nan 8.250 nan 0.000 0.443 49 S N 1.306 117.030 115.700 0.039 0.000 2.677 49 S HA 0.600 5.070 4.470 -0.000 0.000 0.283 49 S C -0.111 174.534 174.600 0.074 0.000 1.159 49 S CA 0.283 58.512 58.200 0.048 0.000 1.001 49 S CB 0.899 64.120 63.200 0.036 0.000 1.032 49 S HN 0.944 nan 8.310 nan 0.000 0.487 50 G N 3.891 112.754 108.800 0.106 0.000 2.598 50 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.269 50 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.269 50 G C -0.398 174.678 174.900 0.293 0.000 1.289 50 G CA 0.640 45.862 45.100 0.203 0.000 0.926 50 G HN 1.827 nan 8.290 nan 0.000 0.567 51 F N -2.410 117.541 119.950 0.002 0.000 2.754 51 F HA 0.898 5.425 4.527 -0.000 0.000 0.320 51 F C -0.613 175.187 175.800 0.001 0.000 1.156 51 F CA -1.424 56.577 58.000 0.002 0.000 0.950 51 F CB 1.420 40.421 39.000 0.002 0.000 1.388 51 F HN 0.590 nan 8.300 nan 0.000 0.485 52 K N 1.233 121.460 120.400 -0.288 0.000 2.422 52 K HA 0.515 4.835 4.320 -0.000 0.000 0.251 52 K C -1.281 175.158 176.600 -0.269 0.000 0.933 52 K CA -1.015 55.035 56.287 -0.395 0.000 0.798 52 K CB 2.886 35.294 32.500 -0.154 0.000 1.238 52 K HN 0.588 nan 8.250 nan 0.000 0.428 53 R N 1.953 122.282 120.500 -0.285 0.000 2.500 53 R HA 0.293 4.633 4.340 -0.000 0.000 0.277 53 R C -2.224 174.053 176.300 -0.039 0.000 1.026 53 R CA -1.884 54.172 56.100 -0.074 0.000 1.058 53 R CB 0.310 30.573 30.300 -0.062 0.000 1.078 53 R HN 0.397 nan 8.270 nan 0.000 0.509 54 P HA -0.099 nan 4.420 nan 0.000 0.264 54 P C -0.163 177.128 177.300 -0.014 0.000 1.183 54 P CA 0.353 63.454 63.100 0.001 0.000 0.763 54 P CB 0.627 32.337 31.700 0.017 0.000 0.807 55 Q N 2.558 122.347 119.800 -0.019 0.000 2.133 55 Q HA -0.223 4.117 4.340 -0.000 0.000 0.208 55 Q C 1.513 177.501 176.000 -0.019 0.000 0.991 55 Q CA 2.006 57.795 55.803 -0.024 0.000 0.867 55 Q CB -0.321 28.404 28.738 -0.022 0.000 0.911 55 Q HN 0.629 nan 8.270 nan 0.000 0.417 56 K N -0.256 120.138 120.400 -0.010 0.000 2.504 56 K HA 0.106 4.426 4.320 -0.000 0.000 0.199 56 K C 0.739 177.339 176.600 -0.002 0.000 1.028 56 K CA 0.259 56.542 56.287 -0.007 0.000 1.164 56 K CB 0.620 33.119 32.500 -0.003 0.000 0.877 56 K HN -0.044 nan 8.250 nan 0.000 0.508 57 V N 0.602 120.515 119.914 -0.002 0.000 3.477 57 V HA 0.067 4.187 4.120 -0.000 0.000 0.297 57 V C 0.029 176.124 176.094 0.001 0.000 1.433 57 V CA -0.190 62.114 62.300 0.007 0.000 1.052 57 V CB 0.081 31.914 31.823 0.016 0.000 0.895 57 V HN 0.312 nan 8.190 nan 0.000 0.438 58 Q N 0.990 120.782 119.800 -0.013 0.000 2.278 58 Q HA 0.455 4.795 4.340 -0.000 0.000 0.257 58 Q C -0.509 175.474 176.000 -0.030 0.000 0.928 58 Q CA -0.054 55.734 55.803 -0.025 0.000 0.932 58 Q CB 1.881 30.594 28.738 -0.042 0.000 1.221 58 Q HN 0.489 nan 8.270 nan 0.000 0.434 59 E N 1.596 121.778 120.200 -0.029 0.000 2.231 59 E HA 0.177 4.527 4.350 -0.000 0.000 0.277 59 E C -0.915 175.610 176.600 -0.126 0.000 0.999 59 E CA -0.409 55.956 56.400 -0.058 0.000 0.827 59 E CB 1.355 31.055 29.700 0.000 0.000 1.101 59 E HN 0.377 nan 8.360 nan 0.000 0.393 60 E N 2.158 122.241 120.200 -0.195 0.000 2.207 60 E HA 0.417 4.767 4.350 -0.000 0.000 0.250 60 E C -1.475 174.903 176.600 -0.370 0.000 0.890 60 E CA -0.705 55.564 56.400 -0.219 0.000 0.749 60 E CB 0.965 30.578 29.700 -0.144 0.000 1.193 60 E HN 0.563 nan 8.360 nan 0.000 0.423 61 A N 3.158 125.702 122.820 -0.461 0.000 2.388 61 A HA 0.602 4.922 4.320 -0.000 0.000 0.257 61 A C -0.006 177.412 177.584 -0.277 0.000 1.095 61 A CA -0.038 51.636 52.037 -0.606 0.000 0.791 61 A CB 0.883 19.570 19.000 -0.521 0.000 1.029 61 A HN 0.643 nan 8.150 nan 0.000 0.489 62 A N 2.848 125.538 122.820 -0.215 0.000 2.294 62 A HA 0.586 4.906 4.320 -0.000 0.000 0.316 62 A C 0.680 178.225 177.584 -0.065 0.000 1.359 62 A CA 0.141 52.112 52.037 -0.109 0.000 0.956 62 A CB -0.524 18.425 19.000 -0.084 0.000 1.155 62 A HN 1.285 nan 8.150 nan 0.000 0.544 63 T N 0.109 114.632 114.554 -0.052 0.000 2.912 63 T HA 0.770 5.120 4.350 -0.000 0.000 0.280 63 T C -0.139 174.547 174.700 -0.025 0.000 0.989 63 T CA -0.697 61.385 62.100 -0.030 0.000 0.995 63 T CB 1.234 70.090 68.868 -0.020 0.000 1.077 63 T HN 0.930 nan 8.240 nan 0.000 0.531 64 I N 0.177 120.737 120.570 -0.016 0.000 2.753 64 I HA 0.280 4.450 4.170 -0.000 0.000 0.291 64 I C -1.791 174.329 176.117 0.006 0.000 1.425 64 I CA -0.802 60.493 61.300 -0.008 0.000 1.039 64 I CB 2.101 40.095 38.000 -0.009 0.000 1.349 64 I HN 0.678 nan 8.210 nan 0.000 0.430 65 D N 6.072 126.478 120.400 0.010 0.000 2.255 65 D HA 0.189 4.829 4.640 -0.000 0.000 0.249 65 D C 1.381 177.697 176.300 0.027 0.000 1.078 65 D CA -0.145 53.867 54.000 0.020 0.000 0.896 65 D CB 2.393 43.200 40.800 0.013 0.000 1.194 65 D HN 0.472 nan 8.370 nan 0.000 0.429 66 V N 2.084 122.023 119.914 0.041 0.000 2.380 66 V HA -0.296 3.824 4.120 -0.000 0.000 0.251 66 V C 2.322 178.431 176.094 0.024 0.000 1.063 66 V CA 1.843 64.170 62.300 0.045 0.000 1.055 66 V CB -0.740 31.115 31.823 0.054 0.000 0.657 66 V HN 0.628 nan 8.190 nan 0.000 0.455 67 R N 0.668 121.177 120.500 0.015 0.000 2.119 67 R HA -0.293 4.047 4.340 -0.000 0.000 0.246 67 R C 2.439 178.741 176.300 0.003 0.000 1.146 67 R CA 2.442 58.544 56.100 0.004 0.000 0.962 67 R CB -0.504 29.796 30.300 0.001 0.000 0.863 67 R HN 0.788 nan 8.270 nan 0.000 0.442 68 E N 0.286 120.489 120.200 0.004 0.000 2.028 68 E HA -0.182 4.168 4.350 -0.000 0.000 0.191 68 E C 2.098 178.696 176.600 -0.004 0.000 0.988 68 E CA 1.644 58.044 56.400 -0.001 0.000 0.799 68 E CB -0.103 29.597 29.700 -0.001 0.000 0.755 68 E HN 0.456 nan 8.360 nan 0.000 0.447 69 I N 1.022 121.593 120.570 0.002 0.000 2.076 69 I HA -0.300 3.870 4.170 -0.000 0.000 0.237 69 I C 2.418 178.524 176.117 -0.017 0.000 1.059 69 I CA 1.782 63.078 61.300 -0.006 0.000 1.317 69 I CB -0.557 37.452 38.000 0.016 0.000 1.037 69 I HN 0.169 nan 8.210 nan 0.000 0.398 70 D N 0.980 121.387 120.400 0.013 0.000 2.133 70 D HA -0.258 4.382 4.640 -0.000 0.000 0.192 70 D C 2.006 178.342 176.300 0.061 0.000 1.001 70 D CA 1.686 55.720 54.000 0.058 0.000 0.844 70 D CB -0.029 40.789 40.800 0.030 0.000 0.944 70 D HN 0.342 nan 8.370 nan 0.000 0.447 71 E N -0.895 119.317 120.200 0.020 0.000 2.401 71 E HA -0.092 4.258 4.350 -0.000 0.000 0.199 71 E C 0.650 177.244 176.600 -0.009 0.000 1.023 71 E CA 0.525 56.936 56.400 0.018 0.000 0.859 71 E CB 0.058 29.760 29.700 0.003 0.000 0.780 71 E HN 0.405 nan 8.360 nan 0.000 0.523 72 N N -0.127 118.546 118.700 -0.045 0.000 2.197 72 N HA -0.004 4.736 4.740 -0.000 0.000 0.228 72 N C 1.601 177.016 175.510 -0.160 0.000 1.212 72 N CA 0.306 53.310 53.050 -0.076 0.000 0.883 72 N CB 1.098 39.555 38.487 -0.050 0.000 1.107 72 N HN 0.051 nan 8.380 nan 0.000 0.519 73 V N -0.106 119.642 119.914 -0.276 0.000 2.324 73 V HA -0.261 3.859 4.120 -0.000 0.000 0.250 73 V C 2.619 178.349 176.094 -0.606 0.000 1.060 73 V CA 2.434 64.378 62.300 -0.593 0.000 1.042 73 V CB -1.798 29.376 31.823 -1.081 0.000 0.650 73 V HN 0.299 nan 8.190 nan 0.000 0.450 74 T N 0.350 114.649 114.554 -0.425 0.000 2.643 74 T HA -0.136 4.214 4.350 -0.000 0.000 0.264 74 T C 1.974 176.637 174.700 -0.062 0.000 1.045 74 T CA 1.972 63.978 62.100 -0.156 0.000 1.155 74 T CB -0.971 67.853 68.868 -0.072 0.000 0.863 74 T HN 0.497 nan 8.240 nan 0.000 0.420 75 L N 0.467 121.649 121.223 -0.069 0.000 2.261 75 L HA 0.096 4.436 4.340 -0.000 0.000 0.216 75 L C 1.868 178.721 176.870 -0.028 0.000 1.114 75 L CA 0.887 55.707 54.840 -0.034 0.000 0.777 75 L CB -0.916 41.123 42.059 -0.032 0.000 0.910 75 L HN 0.273 nan 8.230 nan 0.000 0.440 76 L N 0.712 121.904 121.223 -0.053 0.000 2.939 76 L HA 0.153 4.493 4.340 -0.000 0.000 0.239 76 L C 2.057 178.936 176.870 0.016 0.000 1.325 76 L CA -0.457 54.366 54.840 -0.028 0.000 1.170 76 L CB -0.205 41.822 42.059 -0.053 0.000 1.538 76 L HN 0.134 nan 8.230 nan 0.000 0.452 77 A N 0.561 123.401 122.820 0.033 0.000 2.084 77 A HA -0.149 4.171 4.320 -0.000 0.000 0.221 77 A C 2.002 179.621 177.584 0.059 0.000 1.161 77 A CA 1.524 53.602 52.037 0.068 0.000 0.653 77 A CB -0.167 18.863 19.000 0.050 0.000 0.802 77 A HN 0.517 nan 8.150 nan 0.000 0.457 78 A N -0.292 122.551 122.820 0.038 0.000 2.543 78 A HA 0.371 4.691 4.320 -0.000 0.000 0.258 78 A C -0.250 177.358 177.584 0.039 0.000 1.391 78 A CA -0.032 52.024 52.037 0.032 0.000 1.066 78 A CB -0.246 18.766 19.000 0.020 0.000 0.972 78 A HN 0.362 nan 8.150 nan 0.000 0.560 79 D N 0.169 120.606 120.400 0.060 0.000 2.966 79 D HA 0.159 4.799 4.640 -0.000 0.000 0.222 79 D C -1.515 174.847 176.300 0.104 0.000 1.292 79 D CA -0.466 53.577 54.000 0.071 0.000 0.907 79 D CB 1.292 42.130 40.800 0.063 0.000 1.621 79 D HN 0.134 nan 8.370 nan 0.000 0.557 80 D N 0.652 121.098 120.400 0.077 0.000 3.587 80 D HA -0.070 4.570 4.640 -0.000 0.000 0.190 80 D C -0.167 176.183 176.300 0.083 0.000 1.039 80 D CA 1.050 55.089 54.000 0.065 0.000 0.710 80 D CB 0.568 41.401 40.800 0.055 0.000 1.146 80 D HN -0.059 nan 8.370 nan 0.000 0.552 81 V N 0.958 120.874 119.914 0.002 0.000 2.919 81 V HA 0.927 5.047 4.120 -0.000 0.000 0.316 81 V C 0.583 176.601 176.094 -0.126 0.000 1.077 81 V CA -0.291 61.932 62.300 -0.129 0.000 0.977 81 V CB 1.694 33.401 31.823 -0.193 0.000 1.039 81 V HN 0.807 nan 8.190 nan 0.000 0.441 82 A N 1.692 124.397 122.820 -0.192 0.000 3.251 82 A HA 0.669 4.989 4.320 -0.000 0.000 0.303 82 A C -0.223 177.282 177.584 -0.132 0.000 1.144 82 A CA -0.213 51.754 52.037 -0.117 0.000 0.606 82 A CB 0.416 19.382 19.000 -0.055 0.000 1.494 82 A HN 0.928 nan 8.150 nan 0.000 0.653 90 R N 1.689 122.316 120.500 0.211 0.000 2.500 90 R HA 0.775 5.115 4.340 -0.000 0.000 0.299 90 R C -2.440 173.931 176.300 0.119 0.000 1.038 90 R CA -0.503 55.675 56.100 0.129 0.000 0.903 90 R CB 2.002 32.348 30.300 0.077 0.000 1.177 90 R HN 0.677 nan 8.270 nan 0.000 0.455 91 V N 3.915 123.892 119.914 0.106 0.000 2.656 91 V HA 0.330 4.450 4.120 -0.000 0.000 0.307 91 V C -1.082 175.060 176.094 0.080 0.000 1.051 91 V CA -0.729 61.621 62.300 0.082 0.000 0.893 91 V CB 1.951 33.812 31.823 0.062 0.000 0.999 91 V HN 0.795 nan 8.190 nan 0.000 0.426 92 D N 5.128 125.567 120.400 0.064 0.000 2.380 92 D HA 0.172 4.812 4.640 -0.000 0.000 0.230 92 D C 1.187 177.515 176.300 0.047 0.000 1.154 92 D CA -0.040 53.997 54.000 0.061 0.000 0.859 92 D CB 1.871 42.700 40.800 0.048 0.000 1.045 92 D HN 0.405 nan 8.370 nan 0.000 0.495 93 V N 5.780 125.724 119.914 0.050 0.000 2.277 93 V HA -0.346 3.773 4.120 -0.000 0.000 0.253 93 V C 2.523 178.621 176.094 0.007 0.000 1.067 93 V CA 1.891 64.204 62.300 0.022 0.000 1.047 93 V CB -0.578 31.240 31.823 -0.008 0.000 0.649 93 V HN 0.620 nan 8.190 nan 0.000 0.447 94 R N 0.250 120.754 120.500 0.006 0.000 2.154 94 R HA -0.198 4.142 4.340 -0.000 0.000 0.248 94 R C 1.733 178.037 176.300 0.006 0.000 1.155 94 R CA 1.792 57.895 56.100 0.004 0.000 0.979 94 R CB -0.497 29.810 30.300 0.011 0.000 0.869 94 R HN 0.626 nan 8.270 nan 0.000 0.452 95 D N -0.362 120.045 120.400 0.012 0.000 2.340 95 D HA -0.001 4.639 4.640 -0.000 0.000 0.220 95 D C 1.260 177.564 176.300 0.007 0.000 1.039 95 D CA 0.564 54.570 54.000 0.011 0.000 0.866 95 D CB 0.627 41.437 40.800 0.016 0.000 0.913 95 D HN 0.114 nan 8.370 nan 0.000 0.523 96 V N -0.057 119.860 119.914 0.004 0.000 3.013 96 V HA 0.013 4.133 4.120 -0.000 0.000 0.238 96 V C 0.998 177.089 176.094 -0.006 0.000 1.161 96 V CA 0.159 62.459 62.300 0.000 0.000 1.170 96 V CB 0.744 32.568 31.823 0.002 0.000 0.917 96 V HN -0.110 nan 8.190 nan 0.000 0.478 97 V N 2.318 122.227 119.914 -0.008 0.000 2.521 97 V HA 0.103 4.223 4.120 -0.000 0.000 0.286 97 V C 0.403 176.487 176.094 -0.016 0.000 1.034 97 V CA -0.107 62.185 62.300 -0.014 0.000 1.045 97 V CB 0.162 31.973 31.823 -0.020 0.000 0.974 97 V HN 0.482 nan 8.190 nan 0.000 0.480 98 E N 3.081 123.271 120.200 -0.017 0.000 2.371 98 E HA 0.304 4.654 4.350 -0.000 0.000 0.257 98 E C 0.508 177.093 176.600 -0.024 0.000 1.134 98 E CA -0.176 56.213 56.400 -0.018 0.000 0.919 98 E CB 0.377 30.067 29.700 -0.017 0.000 1.025 98 E HN 0.796 nan 8.360 nan 0.000 0.438 99 E N -1.031 119.154 120.200 -0.024 0.000 3.673 99 E HA -0.303 4.047 4.350 -0.000 0.000 0.309 99 E C 0.377 176.955 176.600 -0.037 0.000 0.819 99 E CA 0.635 57.016 56.400 -0.031 0.000 1.111 99 E CB -1.503 28.175 29.700 -0.037 0.000 1.561 99 E HN 0.506 nan 8.360 nan 0.000 0.450 100 A N 0.379 123.182 122.820 -0.029 0.000 2.265 100 A HA -0.064 4.256 4.320 -0.000 0.000 0.213 100 A C 1.284 178.855 177.584 -0.022 0.000 1.255 100 A CA 0.928 52.948 52.037 -0.028 0.000 0.862 100 A CB 0.041 19.030 19.000 -0.018 0.000 0.852 100 A HN 0.304 nan 8.150 nan 0.000 0.484 101 D N 0.153 120.539 120.400 -0.023 0.000 2.652 101 D HA -0.084 4.556 4.640 -0.000 0.000 0.261 101 D C 0.816 177.102 176.300 -0.023 0.000 1.024 101 D CA 0.941 54.930 54.000 -0.018 0.000 0.958 101 D CB -0.423 40.369 40.800 -0.014 0.000 1.113 101 D HN 0.620 nan 8.370 nan 0.000 0.471 102 D N 1.702 122.083 120.400 -0.031 0.000 2.371 102 D HA 0.035 4.675 4.640 -0.000 0.000 0.221 102 D C 0.713 176.981 176.300 -0.054 0.000 0.986 102 D CA 0.077 54.056 54.000 -0.036 0.000 0.899 102 D CB 0.149 40.928 40.800 -0.035 0.000 0.902 102 D HN -0.017 nan 8.370 nan 0.000 0.530 103 A N 0.980 123.761 122.820 -0.066 0.000 2.371 103 A HA 0.049 4.369 4.320 -0.000 0.000 0.257 103 A C 0.923 178.445 177.584 -0.104 0.000 1.089 103 A CA -0.396 51.575 52.037 -0.110 0.000 0.794 103 A CB 0.719 19.646 19.000 -0.120 0.000 1.029 103 A HN -0.078 nan 8.150 nan 0.000 0.488 104 D N -0.436 119.862 120.400 -0.171 0.000 2.363 104 D HA 0.100 4.740 4.640 -0.000 0.000 0.220 104 D C -0.596 175.724 176.300 0.034 0.000 0.994 104 D CA 1.439 55.386 54.000 -0.088 0.000 0.890 104 D CB 0.012 40.752 40.800 -0.100 0.000 0.906 104 D HN 0.585 nan 8.370 nan 0.000 0.530 105 Y N -3.991 116.289 120.300 -0.034 0.000 2.927 105 Y HA 0.280 4.830 4.550 -0.000 0.000 0.392 105 Y C -1.910 173.954 175.900 -0.060 0.000 1.159 105 Y CA -1.419 56.654 58.100 -0.044 0.000 1.220 105 Y CB 0.349 38.782 38.460 -0.045 0.000 1.506 105 Y HN -0.344 nan 8.280 nan 0.000 0.481 106 V N 2.348 122.406 119.914 0.241 0.000 2.435 106 V HA 0.618 4.738 4.120 -0.000 0.000 0.290 106 V C -0.457 175.685 176.094 0.080 0.000 1.030 106 V CA -0.807 61.548 62.300 0.092 0.000 0.881 106 V CB 1.479 33.301 31.823 -0.001 0.000 0.983 106 V HN 0.753 nan 8.190 nan 0.000 0.445 107 K N 3.373 123.790 120.400 0.029 0.000 2.397 107 K HA 0.704 5.024 4.320 -0.000 0.000 0.253 107 K C -1.622 174.906 176.600 -0.120 0.000 0.932 107 K CA -0.551 55.702 56.287 -0.057 0.000 0.795 107 K CB 2.231 34.791 32.500 0.099 0.000 1.159 107 K HN 0.464 nan 8.250 nan 0.000 0.424 108 V N 5.954 125.723 119.914 -0.241 0.000 2.407 108 V HA 0.338 4.458 4.120 -0.000 0.000 0.278 108 V C -0.056 176.053 176.094 0.025 0.000 1.037 108 V CA -0.688 61.558 62.300 -0.090 0.000 0.900 108 V CB 1.073 32.876 31.823 -0.033 0.000 0.983 108 V HN 0.694 nan 8.190 nan 0.000 0.459 109 L N 3.595 124.842 121.223 0.039 0.000 2.344 109 L HA 0.607 4.947 4.340 -0.000 0.000 0.272 109 L C 1.168 178.077 176.870 0.064 0.000 1.035 109 L CA -0.491 54.380 54.840 0.052 0.000 0.807 109 L CB 1.454 43.531 42.059 0.030 0.000 1.237 109 L HN 0.730 nan 8.230 nan 0.000 0.442 110 G N 1.315 110.152 108.800 0.061 0.000 3.882 110 G HA2 0.451 4.411 3.960 -0.000 0.000 0.283 110 G HA3 0.451 4.411 3.960 -0.000 0.000 0.283 110 G C 0.096 175.016 174.900 0.032 0.000 1.283 110 G CA -0.092 45.040 45.100 0.052 0.000 1.402 110 G HN 0.616 nan 8.290 nan 0.000 0.618 111 A N 0.344 123.179 122.820 0.026 0.000 2.290 111 A HA 0.892 5.212 4.320 -0.000 0.000 0.310 111 A C 0.901 178.491 177.584 0.011 0.000 1.202 111 A CA 0.339 52.386 52.037 0.016 0.000 0.837 111 A CB 0.488 19.495 19.000 0.012 0.000 1.139 111 A HN 1.926 nan 8.150 nan 0.000 0.509 112 G N 1.470 110.273 108.800 0.005 0.000 2.610 112 G HA2 -0.029 3.931 3.960 -0.000 0.000 0.304 112 G HA3 -0.029 3.931 3.960 -0.000 0.000 0.304 112 G C -0.552 174.344 174.900 -0.006 0.000 1.309 112 G CA -0.320 44.779 45.100 -0.001 0.000 0.906 112 G HN 0.991 nan 8.290 nan 0.000 0.521 113 Q N -1.556 118.234 119.800 -0.017 0.000 2.193 113 Q HA 0.664 5.004 4.340 -0.000 0.000 0.246 113 Q C -0.324 175.652 176.000 -0.040 0.000 0.959 113 Q CA -0.801 54.985 55.803 -0.029 0.000 0.904 113 Q CB 2.265 30.978 28.738 -0.042 0.000 1.238 113 Q HN 0.678 nan 8.270 nan 0.000 0.469 114 V N 1.916 121.799 119.914 -0.052 0.000 2.398 114 V HA 0.295 4.415 4.120 -0.000 0.000 0.282 114 V C -0.286 175.732 176.094 -0.127 0.000 1.014 114 V CA -0.608 61.654 62.300 -0.064 0.000 0.838 114 V CB 1.099 32.913 31.823 -0.015 0.000 1.018 114 V HN 0.703 nan 8.190 nan 0.000 0.432 115 R N 2.862 123.186 120.500 -0.294 0.000 2.568 115 R HA 0.396 4.736 4.340 -0.000 0.000 0.288 115 R C -0.191 175.749 176.300 -0.601 0.000 1.077 115 R CA -0.112 55.735 56.100 -0.421 0.000 1.102 115 R CB 0.048 30.066 30.300 -0.470 0.000 1.278 115 R HN 0.699 nan 8.270 nan 0.000 0.560 116 H N -0.191 118.907 119.070 0.046 0.000 3.017 116 H HA 0.204 4.760 4.556 -0.000 0.000 0.346 116 H C -0.761 174.625 175.328 0.096 0.000 1.286 116 H CA -1.018 55.087 56.048 0.095 0.000 1.120 116 H CB 1.047 30.882 29.762 0.121 0.000 1.860 116 H HN 0.060 nan 8.280 nan 0.000 0.542 117 E N 1.937 122.300 120.200 0.272 0.000 2.105 117 E HA 0.341 4.691 4.350 -0.000 0.000 0.285 117 E C -0.346 176.378 176.600 0.207 0.000 1.055 117 E CA -0.219 56.282 56.400 0.168 0.000 0.843 117 E CB 0.908 30.677 29.700 0.114 0.000 1.067 117 E HN 0.169 nan 8.360 nan 0.000 0.398 118 L N 2.476 123.788 121.223 0.149 0.000 2.346 118 L HA 0.408 4.748 4.340 -0.000 0.000 0.276 118 L C -0.087 176.835 176.870 0.088 0.000 1.006 118 L CA -0.718 54.209 54.840 0.144 0.000 0.817 118 L CB 2.131 44.263 42.059 0.121 0.000 1.272 118 L HN 0.388 nan 8.230 nan 0.000 0.421 119 T N 4.270 118.880 114.554 0.094 0.000 2.893 119 T HA 0.529 4.879 4.350 -0.000 0.000 0.324 119 T C -0.227 174.522 174.700 0.082 0.000 1.082 119 T CA -0.346 61.790 62.100 0.060 0.000 0.983 119 T CB 0.336 69.237 68.868 0.054 0.000 1.005 119 T HN 0.247 nan 8.240 nan 0.000 0.475 120 L N 4.087 125.359 121.223 0.082 0.000 2.309 120 L HA 0.630 4.970 4.340 -0.000 0.000 0.282 120 L C -0.193 176.822 176.870 0.243 0.000 1.036 120 L CA -0.950 53.993 54.840 0.172 0.000 0.806 120 L CB 1.509 43.730 42.059 0.271 0.000 1.220 120 L HN 0.475 nan 8.230 nan 0.000 0.429 121 I N 2.902 123.611 120.570 0.232 0.000 2.382 121 I HA 0.684 4.854 4.170 -0.000 0.000 0.286 121 I C -0.115 176.111 176.117 0.182 0.000 1.002 121 I CA -0.160 61.272 61.300 0.219 0.000 1.135 121 I CB 1.643 39.714 38.000 0.118 0.000 1.288 121 I HN 0.727 nan 8.210 nan 0.000 0.448 122 A N 4.499 127.428 122.820 0.181 0.000 2.602 122 A HA 0.437 4.757 4.320 -0.000 0.000 0.290 122 A C -0.198 177.293 177.584 -0.155 0.000 1.114 122 A CA -0.597 51.358 52.037 -0.137 0.000 0.683 122 A CB 1.366 20.028 19.000 -0.563 0.000 1.281 122 A HN 0.629 nan 8.150 nan 0.000 0.416 123 D N -0.017 120.278 120.400 -0.176 0.000 2.347 123 D HA 0.120 4.760 4.640 -0.000 0.000 0.215 123 D C -0.406 175.751 176.300 -0.239 0.000 0.976 123 D CA 1.730 55.646 54.000 -0.141 0.000 0.884 123 D CB 0.384 41.138 40.800 -0.076 0.000 0.915 123 D HN 0.596 nan 8.370 nan 0.000 0.526 124 D N -1.562 118.598 120.400 -0.400 0.000 2.720 124 D HA 0.269 4.908 4.640 -0.000 0.000 0.239 124 D C -1.810 174.144 176.300 -0.576 0.000 1.218 124 D CA -0.548 53.257 54.000 -0.325 0.000 0.748 124 D CB 0.763 41.386 40.800 -0.296 0.000 1.387 124 D HN -0.287 nan 8.370 nan 0.000 0.438 125 F N 0.498 120.440 119.950 -0.013 0.000 2.613 125 F HA 0.587 5.114 4.527 -0.000 0.000 0.314 125 F C 0.378 176.181 175.800 0.005 0.000 1.075 125 F CA -0.787 57.216 58.000 0.005 0.000 0.945 125 F CB 2.192 41.194 39.000 0.003 0.000 1.310 125 F HN 0.274 nan 8.300 nan 0.000 0.467 126 S N -0.429 115.395 115.700 0.207 0.000 2.617 126 S HA 0.364 4.834 4.470 -0.000 0.000 0.283 126 S C 0.695 175.361 174.600 0.110 0.000 1.189 126 S CA -0.651 57.621 58.200 0.119 0.000 1.036 126 S CB 1.786 65.036 63.200 0.084 0.000 1.014 126 S HN 0.797 nan 8.310 nan 0.000 0.522 127 E N 2.005 122.246 120.200 0.069 0.000 2.055 127 E HA -0.201 4.149 4.350 -0.000 0.000 0.209 127 E C 2.148 178.772 176.600 0.040 0.000 1.036 127 E CA 1.674 58.101 56.400 0.045 0.000 0.849 127 E CB -0.930 28.788 29.700 0.030 0.000 0.767 127 E HN 0.944 nan 8.360 nan 0.000 0.461 128 G N 0.263 109.087 108.800 0.040 0.000 2.485 128 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.221 128 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.221 128 G C 1.525 176.451 174.900 0.043 0.000 1.115 128 G CA 1.109 46.230 45.100 0.034 0.000 0.751 128 G HN 0.400 nan 8.290 nan 0.000 0.567 129 A N 0.472 123.337 122.820 0.075 0.000 1.897 129 A HA 0.126 4.446 4.320 -0.000 0.000 0.215 129 A C 2.444 180.059 177.584 0.051 0.000 1.181 129 A CA 1.427 53.526 52.037 0.104 0.000 0.620 129 A CB -0.278 18.851 19.000 0.216 0.000 0.821 129 A HN 0.355 nan 8.150 nan 0.000 0.443 130 R N -0.254 120.255 120.500 0.014 0.000 2.064 130 R HA -0.096 4.244 4.340 -0.000 0.000 0.228 130 R C 2.194 178.465 176.300 -0.048 0.000 1.144 130 R CA 1.555 57.607 56.100 -0.079 0.000 0.932 130 R CB -0.466 29.783 30.300 -0.086 0.000 0.833 130 R HN 0.638 nan 8.270 nan 0.000 0.429 131 E N 0.789 120.977 120.200 -0.021 0.000 2.086 131 E HA -0.281 4.069 4.350 -0.000 0.000 0.205 131 E C 1.993 178.585 176.600 -0.013 0.000 1.027 131 E CA 1.721 58.112 56.400 -0.015 0.000 0.830 131 E CB -0.069 29.629 29.700 -0.004 0.000 0.751 131 E HN 0.295 nan 8.360 nan 0.000 0.456 132 K N 0.304 120.702 120.400 -0.004 0.000 2.026 132 K HA -0.110 4.210 4.320 -0.000 0.000 0.208 132 K C 2.259 178.856 176.600 -0.005 0.000 1.048 132 K CA 1.209 57.495 56.287 -0.001 0.000 0.929 132 K CB -0.186 32.319 32.500 0.009 0.000 0.713 132 K HN -0.001 nan 8.250 nan 0.000 0.439 133 V N 2.119 122.027 119.914 -0.010 0.000 2.490 133 V HA -0.231 3.889 4.120 -0.000 0.000 0.250 133 V C 1.982 178.061 176.094 -0.025 0.000 1.061 133 V CA 1.761 64.053 62.300 -0.014 0.000 1.064 133 V CB -0.428 31.371 31.823 -0.040 0.000 0.670 133 V HN 0.344 nan 8.190 nan 0.000 0.461 134 E N 0.386 120.562 120.200 -0.040 0.000 2.033 134 E HA -0.067 4.283 4.350 -0.000 0.000 0.189 134 E C 2.281 178.870 176.600 -0.018 0.000 0.979 134 E CA 0.996 57.375 56.400 -0.035 0.000 0.802 134 E CB -0.545 29.127 29.700 -0.046 0.000 0.763 134 E HN 0.590 nan 8.360 nan 0.000 0.449 135 G N 0.871 109.662 108.800 -0.015 0.000 2.601 135 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.214 135 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.214 135 G C 1.081 175.978 174.900 -0.004 0.000 1.132 135 G CA 0.742 45.836 45.100 -0.009 0.000 0.761 135 G HN 0.280 nan 8.290 nan 0.000 0.550 136 A N -0.602 122.218 122.820 -0.000 0.000 2.574 136 A HA 0.572 4.892 4.320 -0.000 0.000 0.283 136 A C 1.491 179.088 177.584 0.023 0.000 1.270 136 A CA 0.779 52.821 52.037 0.008 0.000 0.945 136 A CB -0.207 18.797 19.000 0.007 0.000 1.127 136 A HN 1.486 nan 8.150 nan 0.000 0.522 137 G N -1.069 107.740 108.800 0.015 0.000 2.248 137 G HA2 0.169 4.129 3.960 -0.000 0.000 0.263 137 G HA3 0.169 4.129 3.960 -0.000 0.000 0.263 137 G C 0.455 175.370 174.900 0.025 0.000 1.082 137 G CA 0.315 45.426 45.100 0.018 0.000 0.863 137 G HN 1.548 nan 8.290 nan 0.000 0.495 138 G N -1.242 107.566 108.800 0.013 0.000 2.798 138 G HA2 1.011 4.971 3.960 -0.000 0.000 0.286 138 G HA3 1.011 4.971 3.960 -0.000 0.000 0.286 138 G C -0.254 174.635 174.900 -0.020 0.000 1.389 138 G CA 0.455 45.563 45.100 0.013 0.000 0.894 138 G HN 1.664 nan 8.290 nan 0.000 0.488 139 S N -2.024 113.657 115.700 -0.032 0.000 2.627 139 S HA 0.771 5.241 4.470 -0.000 0.000 0.283 139 S C -1.505 173.017 174.600 -0.131 0.000 1.127 139 S CA -0.831 57.325 58.200 -0.073 0.000 0.863 139 S CB 2.080 65.250 63.200 -0.049 0.000 1.121 139 S HN 0.864 nan 8.310 nan 0.000 0.479 140 V N 1.382 121.159 119.914 -0.229 0.000 2.407 140 V HA 0.443 4.563 4.120 -0.000 0.000 0.291 140 V C -0.848 175.071 176.094 -0.293 0.000 1.018 140 V CA -0.420 61.611 62.300 -0.449 0.000 0.842 140 V CB 1.434 32.706 31.823 -0.918 0.000 0.996 140 V HN 0.977 nan 8.190 nan 0.000 0.426 141 E N 4.483 124.621 120.200 -0.104 0.000 2.109 141 E HA 0.319 4.669 4.350 -0.000 0.000 0.278 141 E C -0.921 175.788 176.600 0.182 0.000 0.954 141 E CA -0.851 55.566 56.400 0.028 0.000 0.779 141 E CB 2.024 31.753 29.700 0.049 0.000 1.093 141 E HN 0.386 nan 8.360 nan 0.000 0.401 142 L N 4.035 125.354 121.223 0.159 0.000 2.325 142 L HA 0.123 4.462 4.340 -0.000 0.000 0.284 142 L C 0.146 177.085 176.870 0.115 0.000 1.089 142 L CA 0.401 55.372 54.840 0.218 0.000 0.836 142 L CB 0.426 42.578 42.059 0.154 0.000 1.184 142 L HN 0.443 nan 8.230 nan 0.000 0.444 143 T N 3.738 118.354 114.554 0.102 0.000 2.709 143 T HA -0.086 4.264 4.350 -0.000 0.000 0.345 143 T C 1.091 175.809 174.700 0.031 0.000 1.086 143 T CA 0.162 62.294 62.100 0.053 0.000 1.084 143 T CB 0.263 69.150 68.868 0.032 0.000 1.000 143 T HN 0.612 nan 8.240 nan 0.000 0.549 144 D N 0.300 120.713 120.400 0.022 0.000 2.097 144 D HA -0.084 4.556 4.640 -0.000 0.000 0.195 144 D C 2.215 178.517 176.300 0.003 0.000 0.989 144 D CA 0.832 54.840 54.000 0.013 0.000 0.827 144 D CB -0.119 40.688 40.800 0.013 0.000 0.966 144 D HN 0.384 nan 8.370 nan 0.000 0.456 145 L N 1.058 122.282 121.223 0.001 0.000 2.043 145 L HA -0.133 4.207 4.340 -0.000 0.000 0.212 145 L C 2.213 179.061 176.870 -0.037 0.000 1.075 145 L CA 1.800 56.635 54.840 -0.009 0.000 0.752 145 L CB -0.535 41.525 42.059 0.001 0.000 0.891 145 L HN 0.027 nan 8.230 nan 0.000 0.432 146 G N -0.871 107.904 108.800 -0.042 0.000 2.653 146 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.212 146 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.212 146 G C 0.850 175.727 174.900 -0.039 0.000 1.138 146 G CA 0.109 45.168 45.100 -0.067 0.000 0.782 146 G HN 0.550 nan 8.290 nan 0.000 0.535 147 E N 0.550 120.738 120.200 -0.020 0.000 2.379 147 E HA 0.056 4.406 4.350 -0.000 0.000 0.209 147 E C 0.353 176.942 176.600 -0.019 0.000 1.284 147 E CA 0.003 56.397 56.400 -0.011 0.000 1.333 147 E CB 0.023 29.721 29.700 -0.002 0.000 1.307 147 E HN 0.577 nan 8.360 nan 0.000 0.441 148 E N 0.760 120.938 120.200 -0.037 0.000 2.585 148 E HA 0.102 4.452 4.350 -0.000 0.000 0.206 148 E C 0.202 176.781 176.600 -0.035 0.000 1.007 148 E CA -0.203 56.175 56.400 -0.037 0.000 1.028 148 E CB 0.539 30.206 29.700 -0.055 0.000 1.087 148 E HN -0.029 nan 8.360 nan 0.000 0.455 149 R N 1.888 122.373 120.500 -0.025 0.000 4.518 149 R HA 0.220 4.560 4.340 -0.000 0.000 0.243 149 R C -0.170 176.125 176.300 -0.008 0.000 1.720 149 R CA 0.224 56.314 56.100 -0.017 0.000 1.526 149 R CB -0.275 30.021 30.300 -0.007 0.000 1.425 149 R HN 0.343 nan 8.270 nan 0.000 0.787 150 Q N 0.000 119.795 119.800 -0.008 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 -0.003 0.000 1.022 150 Q CB 0.000 28.737 28.738 -0.002 0.000 1.108 150 Q HN 0.000 nan 8.270 nan 0.000 0.481