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 3e1b_1_E DATA FIRST_RESID 1 DATA SEQUENCE MRLNTLSPAE GSKKAGKRLG RGIGSGLGKT GGRGHKGQKS RSGGGVRRGF DATA SEQUENCE EGGQMPLYRR LPKFGFTSRK AAITAEIRLS DLAKVEGGVV DLNTLKAANI DATA SEQUENCE IGIQIEFAKV ILAGEVTTPV TVRGLRVTKG ARAAIEAAGG KIEE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.300 176.300 0.000 0.000 1.140 1 M CA 0.000 55.300 55.300 0.000 0.000 0.988 1 M CB 0.000 32.600 32.600 0.000 0.000 1.302 2 R N 4.389 124.889 120.500 0.000 0.000 2.265 2 R HA 0.721 5.062 4.340 0.000 0.000 0.314 2 R C -0.914 175.386 176.300 0.000 0.000 1.053 2 R CA -0.391 55.709 56.100 0.000 0.000 0.931 2 R CB 0.635 30.935 30.300 0.000 0.000 1.024 2 R HN 0.896 nan 8.270 nan 0.000 0.457 3 L N 2.617 123.840 121.223 0.000 0.000 2.505 3 L HA 0.078 4.418 4.340 0.000 0.000 0.226 3 L C 1.776 178.646 176.870 0.000 0.000 1.211 3 L CA -0.577 54.263 54.840 0.000 0.000 0.828 3 L CB 0.184 42.243 42.059 0.000 0.000 1.331 3 L HN 0.716 nan 8.230 nan 0.000 0.513 4 N N -0.042 118.658 118.700 0.000 0.000 2.166 4 N HA -0.167 4.574 4.740 0.000 0.000 0.186 4 N C 1.462 176.972 175.510 0.000 0.000 1.019 4 N CA 1.484 54.534 53.050 0.000 0.000 0.856 4 N CB -0.067 38.420 38.487 0.000 0.000 0.993 4 N HN 0.610 nan 8.380 nan 0.000 0.426 5 T N 0.559 115.113 114.554 0.000 0.000 3.202 5 T HA -0.013 4.337 4.350 0.000 0.000 0.267 5 T C 1.358 176.058 174.700 0.000 0.000 1.183 5 T CA 0.639 62.739 62.100 0.000 0.000 1.055 5 T CB -0.494 68.374 68.868 0.000 0.000 0.898 5 T HN 0.419 nan 8.240 nan 0.000 0.555 6 L N -0.181 121.043 121.223 0.000 0.000 5.198 6 L HA -0.192 4.148 4.340 0.000 0.000 0.414 6 L C 0.278 177.149 176.870 0.000 0.000 0.922 6 L CA 0.942 55.782 54.840 0.000 0.000 1.585 6 L CB -1.345 40.714 42.059 0.000 0.000 1.671 6 L HN 0.349 nan 8.230 nan 0.000 0.621 7 S N -1.959 113.741 115.700 0.000 0.000 2.549 7 S HA 0.663 5.133 4.470 0.000 0.000 0.280 7 S C -1.840 172.760 174.600 0.000 0.000 1.109 7 S CA -0.746 57.454 58.200 0.000 0.000 0.905 7 S CB 1.942 65.142 63.200 0.000 0.000 1.081 7 S HN -0.042 nan 8.310 nan 0.000 0.477 8 P HA 0.169 nan 4.420 nan 0.000 0.223 8 P C 1.013 178.314 177.300 0.000 0.000 1.151 8 P CA 1.359 64.459 63.100 0.000 0.000 0.787 8 P CB 0.011 31.711 31.700 0.000 0.000 0.788 9 A N -0.065 122.756 122.820 0.000 0.000 4.395 9 A HA -0.335 3.985 4.320 0.000 0.000 0.264 9 A C 1.296 178.880 177.584 0.000 0.000 0.822 9 A CA 1.861 53.899 52.037 0.000 0.000 1.118 9 A CB -2.434 16.566 19.000 0.000 0.000 1.060 9 A HN 0.573 nan 8.150 nan 0.000 0.780 10 E N 0.369 120.569 120.200 0.000 0.000 2.441 10 E HA 0.359 4.709 4.350 0.000 0.000 0.210 10 E C 0.891 177.491 176.600 0.000 0.000 1.306 10 E CA 0.435 56.835 56.400 0.000 0.000 1.307 10 E CB -0.710 28.990 29.700 0.000 0.000 1.297 10 E HN 0.856 nan 8.360 nan 0.000 0.440 11 G N 0.396 109.197 108.800 0.000 0.000 3.414 11 G HA2 0.341 4.301 3.960 0.000 0.000 0.189 11 G HA3 0.341 4.301 3.960 0.000 0.000 0.189 11 G C -0.430 174.470 174.900 0.000 0.000 1.329 11 G CA -0.206 44.894 45.100 0.000 0.000 0.851 11 G HN 0.302 nan 8.290 nan 0.000 0.671 12 S N -1.097 114.604 115.700 0.000 0.000 2.913 12 S HA -0.111 4.359 4.470 0.000 0.000 0.856 12 S C 0.737 175.337 174.600 0.000 0.000 0.913 12 S CA 0.294 58.494 58.200 0.000 0.000 1.428 12 S CB -0.270 62.931 63.200 0.000 0.000 1.022 12 S HN 0.578 nan 8.310 nan 0.000 0.260 13 K N 2.629 123.029 120.400 0.001 0.000 2.678 13 K HA -0.054 4.266 4.320 0.000 0.000 0.194 13 K C 0.530 177.130 176.600 0.001 0.000 1.031 13 K CA 0.696 56.983 56.287 0.001 0.000 0.961 13 K CB -0.403 32.097 32.500 0.001 0.000 0.793 13 K HN 0.521 nan 8.250 nan 0.000 0.492 14 K N 0.520 120.920 120.400 0.001 0.000 2.382 14 K HA 0.065 4.385 4.320 0.000 0.000 0.286 14 K C 0.838 177.439 176.600 0.001 0.000 1.062 14 K CA -0.024 56.263 56.287 0.001 0.000 1.000 14 K CB 0.734 33.234 32.500 0.001 0.000 0.954 14 K HN -0.011 nan 8.250 nan 0.000 0.470 15 A N 2.483 125.304 122.820 0.001 0.000 2.229 15 A HA 0.280 4.600 4.320 0.000 0.000 0.211 15 A C 1.221 178.806 177.584 0.001 0.000 1.193 15 A CA 0.670 52.707 52.037 0.001 0.000 0.879 15 A CB 0.480 19.481 19.000 0.001 0.000 0.911 15 A HN 0.832 nan 8.150 nan 0.000 0.492 16 G N -1.090 107.711 108.800 0.001 0.000 3.800 16 G HA2 0.122 4.082 3.960 0.000 0.000 0.221 16 G HA3 0.122 4.082 3.960 0.000 0.000 0.221 16 G C 0.367 175.267 174.900 0.001 0.000 0.893 16 G CA 0.272 45.373 45.100 0.001 0.000 0.986 16 G HN 0.239 nan 8.290 nan 0.000 0.719 17 K N -1.098 119.303 120.400 0.001 0.000 3.548 17 K HA -0.255 4.066 4.320 0.000 0.000 0.310 17 K C 0.717 177.318 176.600 0.001 0.000 1.282 17 K CA 2.165 58.453 56.287 0.001 0.000 1.008 17 K CB -0.824 31.677 32.500 0.001 0.000 1.265 17 K HN 1.278 nan 8.250 nan 0.000 0.430 18 R N -0.459 120.041 120.500 0.001 0.000 3.329 18 R HA 0.330 4.670 4.340 0.000 0.000 0.251 18 R C -1.712 174.588 176.300 0.001 0.000 1.023 18 R CA -0.703 55.398 56.100 0.001 0.000 1.009 18 R CB -0.055 30.246 30.300 0.001 0.000 1.250 18 R HN 0.093 nan 8.270 nan 0.000 0.518 19 L N 1.755 122.979 121.223 0.001 0.000 2.928 19 L HA 0.493 4.833 4.340 0.000 0.000 0.318 19 L C 0.305 177.176 176.870 0.001 0.000 1.305 19 L CA 0.514 55.354 54.840 0.001 0.000 0.756 19 L CB 1.187 43.247 42.059 0.001 0.000 1.155 19 L HN 1.047 nan 8.230 nan 0.000 0.561 20 G N -0.652 108.149 108.800 0.001 0.000 2.797 20 G HA2 0.274 4.234 3.960 0.000 0.000 0.209 20 G HA3 0.274 4.234 3.960 0.000 0.000 0.209 20 G C 0.316 175.216 174.900 0.001 0.000 1.080 20 G CA -0.076 45.024 45.100 0.001 0.000 0.897 20 G HN 0.203 nan 8.290 nan 0.000 0.641 21 R N -1.154 119.346 120.500 0.001 0.000 2.829 21 R HA 0.450 4.790 4.340 0.000 0.000 0.267 21 R C -0.168 176.132 176.300 0.001 0.000 1.051 21 R CA -0.399 55.702 56.100 0.001 0.000 0.927 21 R CB 0.371 30.672 30.300 0.001 0.000 1.292 21 R HN 0.156 nan 8.270 nan 0.000 0.445 22 G N 2.820 111.621 108.800 0.001 0.000 2.711 22 G HA2 -0.087 3.874 3.960 0.000 0.000 0.301 22 G HA3 -0.087 3.874 3.960 0.000 0.000 0.301 22 G C 0.263 175.163 174.900 0.001 0.000 0.524 22 G CA 0.185 45.286 45.100 0.002 0.000 1.327 22 G HN 0.218 nan 8.290 nan 0.000 0.244 23 I N 2.405 122.976 120.570 0.001 0.000 2.505 23 I HA 0.254 4.424 4.170 0.000 0.000 0.287 23 I C 1.403 177.520 176.117 0.001 0.000 1.104 23 I CA 1.450 62.750 61.300 0.001 0.000 1.387 23 I CB -0.454 37.547 38.000 0.001 0.000 1.404 23 I HN 0.860 nan 8.210 nan 0.000 0.528 24 G N 5.973 114.774 108.800 0.001 0.000 2.697 24 G HA2 -0.242 3.718 3.960 0.000 0.000 0.240 24 G HA3 -0.242 3.718 3.960 0.000 0.000 0.240 24 G C 0.483 175.384 174.900 0.001 0.000 1.346 24 G CA 0.017 45.117 45.100 0.001 0.000 0.887 24 G HN 0.512 nan 8.290 nan 0.000 0.569 25 S N 0.334 116.035 115.700 0.001 0.000 2.556 25 S HA 0.409 4.879 4.470 0.000 0.000 0.216 25 S C 1.933 176.534 174.600 0.002 0.000 0.970 25 S CA 1.505 59.706 58.200 0.002 0.000 0.912 25 S CB 0.132 63.334 63.200 0.002 0.000 0.790 25 S HN 2.520 nan 8.310 nan 0.000 0.504 26 G N 1.426 110.226 108.800 0.000 0.000 2.175 26 G HA2 -0.198 3.762 3.960 0.000 0.000 0.244 26 G HA3 -0.198 3.762 3.960 0.000 0.000 0.244 26 G C 0.157 175.055 174.900 -0.003 0.000 0.982 26 G CA -0.120 44.980 45.100 -0.000 0.000 0.641 26 G HN 0.478 nan 8.290 nan 0.000 0.527 27 L N 1.152 122.372 121.223 -0.005 0.000 2.648 27 L HA 0.568 4.908 4.340 0.000 0.000 0.238 27 L C 0.943 177.807 176.870 -0.011 0.000 1.316 27 L CA 0.310 55.144 54.840 -0.011 0.000 1.241 27 L CB 0.104 42.156 42.059 -0.012 0.000 1.499 27 L HN 0.314 nan 8.230 nan 0.000 0.411 28 G N 0.342 109.136 108.800 -0.010 0.000 2.618 28 G HA2 0.152 4.112 3.960 0.000 0.000 0.289 28 G HA3 0.152 4.112 3.960 0.000 0.000 0.289 28 G C 0.125 175.020 174.900 -0.008 0.000 1.493 28 G CA -0.431 44.664 45.100 -0.008 0.000 1.133 28 G HN 0.236 nan 8.290 nan 0.000 0.578 29 K N 0.734 121.128 120.400 -0.010 0.000 2.366 29 K HA 0.133 4.453 4.320 0.000 0.000 0.198 29 K C 0.979 177.566 176.600 -0.021 0.000 1.044 29 K CA 1.353 57.632 56.287 -0.014 0.000 0.973 29 K CB 0.259 32.752 32.500 -0.013 0.000 0.767 29 K HN 0.670 nan 8.250 nan 0.000 0.475 30 T N -4.369 110.172 114.554 -0.022 0.000 2.749 30 T HA 0.592 4.942 4.350 0.000 0.000 0.310 30 T C -0.219 174.466 174.700 -0.024 0.000 1.496 30 T CA -0.825 61.255 62.100 -0.033 0.000 1.006 30 T CB 1.722 70.563 68.868 -0.046 0.000 1.457 30 T HN 0.045 nan 8.240 nan 0.000 0.497 31 G N -1.341 107.442 108.800 -0.027 0.000 3.176 31 G HA2 0.683 4.643 3.960 0.000 0.000 0.272 31 G HA3 0.683 4.643 3.960 0.000 0.000 0.272 31 G C 0.231 175.134 174.900 0.005 0.000 1.349 31 G CA -0.479 44.616 45.100 -0.008 0.000 0.953 31 G HN 1.473 nan 8.290 nan 0.000 0.559 32 G N -1.029 107.785 108.800 0.025 0.000 3.651 32 G HA2 0.204 4.164 3.960 0.000 0.000 0.267 32 G HA3 0.204 4.164 3.960 0.000 0.000 0.267 32 G C 0.402 175.334 174.900 0.053 0.000 1.009 32 G CA -0.379 44.750 45.100 0.049 0.000 0.866 32 G HN 0.391 nan 8.290 nan 0.000 0.488 33 R N 1.498 122.023 120.500 0.042 0.000 2.325 33 R HA 0.447 4.787 4.340 0.000 0.000 0.323 33 R C 1.322 177.659 176.300 0.062 0.000 1.177 33 R CA 0.749 56.873 56.100 0.040 0.000 1.018 33 R CB 0.314 30.630 30.300 0.026 0.000 1.070 33 R HN 0.377 nan 8.270 nan 0.000 0.495 34 G N 1.905 110.750 108.800 0.076 0.000 2.566 34 G HA2 -0.329 3.631 3.960 0.000 0.000 0.280 34 G HA3 -0.329 3.631 3.960 0.000 0.000 0.280 34 G C -0.595 174.468 174.900 0.271 0.000 1.225 34 G CA -0.170 44.990 45.100 0.099 0.000 0.966 34 G HN 0.692 nan 8.290 nan 0.000 0.560 35 H N 1.212 120.282 119.070 0.000 0.000 2.380 35 H HA 0.372 4.928 4.556 0.000 0.000 0.231 35 H C -0.029 175.299 175.328 0.000 0.000 1.415 35 H CA -0.569 55.480 56.048 0.000 0.000 1.433 35 H CB 0.392 30.154 29.762 0.000 0.000 1.544 35 H HN 0.422 nan 8.280 nan 0.000 0.503 36 K N 1.840 122.274 120.400 0.056 0.000 2.165 36 K HA 0.320 4.640 4.320 0.000 0.000 0.270 36 K C 0.888 177.490 176.600 0.003 0.000 1.091 36 K CA 0.492 56.793 56.287 0.024 0.000 1.019 36 K CB 0.127 32.635 32.500 0.014 0.000 1.101 36 K HN 0.850 nan 8.250 nan 0.000 0.397 37 G N 2.548 111.355 108.800 0.013 0.000 2.645 37 G HA2 -0.301 3.659 3.960 0.000 0.000 0.239 37 G HA3 -0.301 3.659 3.960 0.000 0.000 0.239 37 G C -0.564 174.332 174.900 -0.007 0.000 1.331 37 G CA -0.665 44.436 45.100 0.003 0.000 0.890 37 G HN 0.605 nan 8.290 nan 0.000 0.572 38 Q N 0.837 120.627 119.800 -0.017 0.000 2.368 38 Q HA 0.491 4.831 4.340 0.000 0.000 0.237 38 Q C 0.722 176.722 176.000 0.001 0.000 0.987 38 Q CA 0.252 56.048 55.803 -0.011 0.000 0.896 38 Q CB 0.628 29.356 28.738 -0.017 0.000 1.241 38 Q HN 0.751 nan 8.270 nan 0.000 0.485 39 K N -0.223 120.178 120.400 0.002 0.000 1.662 39 K HA -0.204 4.116 4.320 0.000 0.000 0.637 39 K C -0.461 176.144 176.600 0.008 0.000 1.779 39 K CA 0.562 56.852 56.287 0.005 0.000 1.097 39 K CB -0.992 31.511 32.500 0.005 0.000 1.876 39 K HN 0.564 nan 8.250 nan 0.000 0.629 40 S N 2.002 117.707 115.700 0.008 0.000 4.085 40 S HA 0.116 4.586 4.470 0.000 0.000 0.189 40 S C 0.357 174.963 174.600 0.010 0.000 1.392 40 S CA 0.516 58.721 58.200 0.008 0.000 0.972 40 S CB -0.283 62.920 63.200 0.005 0.000 1.482 40 S HN 0.521 nan 8.310 nan 0.000 0.446 41 R N 0.036 120.545 120.500 0.014 0.000 4.037 41 R HA -0.199 4.141 4.340 0.000 0.000 0.418 41 R C 1.354 177.666 176.300 0.020 0.000 0.701 41 R CA 1.819 57.930 56.100 0.019 0.000 1.660 41 R CB -2.023 28.287 30.300 0.017 0.000 2.238 41 R HN 0.482 nan 8.270 nan 0.000 0.429 42 S N -2.848 112.860 115.700 0.014 0.000 2.842 42 S HA 0.287 4.757 4.470 0.000 0.000 0.240 42 S C 0.745 175.350 174.600 0.009 0.000 0.987 42 S CA 0.213 58.420 58.200 0.013 0.000 1.166 42 S CB -0.001 63.206 63.200 0.012 0.000 0.942 42 S HN 0.578 nan 8.310 nan 0.000 0.403 43 G N 0.339 109.143 108.800 0.008 0.000 2.535 43 G HA2 0.543 4.503 3.960 0.000 0.000 0.282 43 G HA3 0.543 4.503 3.960 0.000 0.000 0.282 43 G C 0.826 175.729 174.900 0.006 0.000 1.350 43 G CA 0.274 45.378 45.100 0.006 0.000 1.039 43 G HN 1.410 nan 8.290 nan 0.000 0.509 44 G N -1.705 107.098 108.800 0.005 0.000 2.562 44 G HA2 0.490 4.450 3.960 0.000 0.000 0.250 44 G HA3 0.490 4.450 3.960 0.000 0.000 0.250 44 G C 0.695 175.598 174.900 0.005 0.000 1.269 44 G CA 0.633 45.737 45.100 0.005 0.000 0.919 44 G HN 2.891 nan 8.290 nan 0.000 0.574 45 G N -4.020 104.784 108.800 0.006 0.000 2.371 45 G HA2 0.446 4.406 3.960 0.000 0.000 0.663 45 G HA3 0.446 4.406 3.960 0.000 0.000 0.663 45 G C 0.422 175.327 174.900 0.007 0.000 1.311 45 G CA 1.093 46.196 45.100 0.006 0.000 0.985 45 G HN 2.301 nan 8.290 nan 0.000 0.566 46 V N -0.731 119.187 119.914 0.006 0.000 3.119 46 V HA 0.383 4.503 4.120 0.000 0.000 0.245 46 V C 0.391 176.489 176.094 0.006 0.000 1.598 46 V CA 1.580 63.882 62.300 0.004 0.000 1.116 46 V CB 0.232 32.054 31.823 -0.002 0.000 0.981 46 V HN 1.439 nan 8.190 nan 0.000 0.430 47 R N 0.933 121.438 120.500 0.009 0.000 2.532 47 R HA 0.549 4.889 4.340 0.000 0.000 0.295 47 R C 0.401 176.724 176.300 0.039 0.000 0.968 47 R CA -0.450 55.661 56.100 0.018 0.000 0.916 47 R CB 1.337 31.642 30.300 0.009 0.000 1.124 47 R HN 0.183 nan 8.270 nan 0.000 0.463 48 R N 1.603 122.129 120.500 0.044 0.000 2.055 48 R HA 0.095 4.435 4.340 0.000 0.000 0.228 48 R C 0.968 177.313 176.300 0.075 0.000 1.143 48 R CA 1.855 57.984 56.100 0.049 0.000 0.945 48 R CB -0.286 30.034 30.300 0.033 0.000 0.841 48 R HN 0.821 nan 8.270 nan 0.000 0.429 49 G N -0.507 108.350 108.800 0.095 0.000 3.005 49 G HA2 0.493 4.453 3.960 0.000 0.000 0.342 49 G HA3 0.493 4.453 3.960 0.000 0.000 0.342 49 G C -1.140 173.873 174.900 0.189 0.000 1.101 49 G CA -0.265 44.895 45.100 0.100 0.000 1.225 49 G HN 0.063 nan 8.290 nan 0.000 0.462 50 F N 0.309 120.265 119.950 0.010 0.000 2.980 50 F HA 0.332 4.859 4.527 0.000 0.000 0.335 50 F C 1.637 177.447 175.800 0.017 0.000 1.210 50 F CA -0.913 57.095 58.000 0.014 0.000 0.986 50 F CB 1.303 40.312 39.000 0.014 0.000 1.469 50 F HN 0.408 nan 8.300 nan 0.000 0.519 51 E N 0.850 120.768 120.200 -0.469 0.000 2.268 51 E HA 0.119 4.469 4.350 0.000 0.000 0.195 51 E C 0.967 177.565 176.600 -0.003 0.000 0.995 51 E CA 0.713 56.981 56.400 -0.220 0.000 0.836 51 E CB -0.471 29.102 29.700 -0.212 0.000 0.763 51 E HN 0.857 nan 8.360 nan 0.000 0.491 52 G N 1.097 109.958 108.800 0.101 0.000 2.144 52 G HA2 -0.091 3.869 3.960 0.000 0.000 0.251 52 G HA3 -0.091 3.869 3.960 0.000 0.000 0.251 52 G C 0.129 175.059 174.900 0.050 0.000 0.780 52 G CA 0.500 45.654 45.100 0.091 0.000 1.183 52 G HN 0.668 nan 8.290 nan 0.000 0.345 53 G N 0.082 108.923 108.800 0.068 0.000 2.718 53 G HA2 0.628 4.588 3.960 0.000 0.000 0.295 53 G HA3 0.628 4.588 3.960 0.000 0.000 0.295 53 G C 0.069 175.104 174.900 0.226 0.000 1.421 53 G CA 0.112 45.296 45.100 0.140 0.000 0.902 53 G HN 0.797 nan 8.290 nan 0.000 0.501 54 Q N 0.096 120.037 119.800 0.236 0.000 2.386 54 Q HA -0.220 4.121 4.340 0.000 0.000 0.361 54 Q C 1.283 177.415 176.000 0.220 0.000 1.325 54 Q CA 0.742 56.677 55.803 0.220 0.000 1.097 54 Q CB -0.698 28.150 28.738 0.182 0.000 1.303 54 Q HN 0.796 nan 8.270 nan 0.000 0.377 55 M N 0.199 119.914 119.600 0.191 0.000 2.394 55 M HA -0.068 4.412 4.480 0.000 0.000 0.264 55 M C -1.156 175.193 176.300 0.081 0.000 1.073 55 M CA 0.756 56.194 55.300 0.230 0.000 1.111 55 M CB -0.221 32.463 32.600 0.141 0.000 1.401 55 M HN 0.151 nan 8.290 nan 0.000 0.448 56 P HA -0.242 nan 4.420 nan 0.000 0.214 56 P C 1.345 178.566 177.300 -0.133 0.000 1.164 56 P CA 1.484 64.546 63.100 -0.064 0.000 0.942 56 P CB -0.135 31.528 31.700 -0.062 0.000 0.791 57 L N -2.788 118.249 121.223 -0.310 0.000 2.079 57 L HA -0.184 4.156 4.340 0.000 0.000 0.210 57 L C 2.529 179.255 176.870 -0.240 0.000 1.081 57 L CA 1.782 56.421 54.840 -0.335 0.000 0.752 57 L CB -1.629 40.127 42.059 -0.505 0.000 0.896 57 L HN 0.084 nan 8.230 nan 0.000 0.433 58 Y N -0.421 119.886 120.300 0.012 0.000 2.314 58 Y HA -0.145 4.405 4.550 0.000 0.000 0.293 58 Y C 2.237 178.141 175.900 0.006 0.000 1.129 58 Y CA 0.986 59.091 58.100 0.009 0.000 1.201 58 Y CB -0.060 38.406 38.460 0.010 0.000 0.999 58 Y HN 0.225 nan 8.280 nan 0.000 0.541 59 R N -2.212 118.364 120.500 0.126 0.000 2.470 59 R HA 0.208 4.548 4.340 0.000 0.000 0.147 59 R C 1.473 177.801 176.300 0.046 0.000 0.919 59 R CA -0.102 56.045 56.100 0.078 0.000 2.076 59 R CB -0.289 30.061 30.300 0.084 0.000 1.612 59 R HN -0.034 nan 8.270 nan 0.000 0.505 60 R N 1.281 121.805 120.500 0.040 0.000 2.254 60 R HA 0.183 4.523 4.340 0.000 0.000 0.193 60 R C 1.733 178.047 176.300 0.024 0.000 0.929 60 R CA 0.593 56.712 56.100 0.032 0.000 1.038 60 R CB 0.233 30.554 30.300 0.035 0.000 1.009 60 R HN 0.262 nan 8.270 nan 0.000 0.512 61 L N -0.853 120.377 121.223 0.011 0.000 2.209 61 L HA 0.377 4.717 4.340 0.000 0.000 0.207 61 L C -1.493 175.390 176.870 0.022 0.000 1.094 61 L CA 0.062 54.910 54.840 0.013 0.000 0.790 61 L CB -1.554 40.502 42.059 -0.004 0.000 0.932 61 L HN -0.127 nan 8.230 nan 0.000 0.447 62 P HA 0.275 nan 4.420 nan 0.000 0.275 62 P C -0.610 176.701 177.300 0.017 0.000 1.266 62 P CA -0.423 62.687 63.100 0.016 0.000 0.793 62 P CB 0.533 32.239 31.700 0.011 0.000 1.074 63 K N 0.238 120.642 120.400 0.007 0.000 2.409 63 K HA 0.611 4.931 4.320 0.000 0.000 0.252 63 K C -1.888 174.729 176.600 0.028 0.000 1.036 63 K CA -0.690 55.578 56.287 -0.031 0.000 0.871 63 K CB 1.771 34.222 32.500 -0.082 0.000 1.374 63 K HN 0.452 nan 8.250 nan 0.000 0.459 64 F N -0.656 119.142 119.950 -0.253 0.000 2.631 64 F HA 0.470 4.997 4.527 0.000 0.000 0.308 64 F C -0.162 175.386 175.800 -0.419 0.000 1.097 64 F CA -0.599 57.253 58.000 -0.247 0.000 0.952 64 F CB 1.821 40.726 39.000 -0.159 0.000 1.307 64 F HN 0.616 nan 8.300 nan 0.000 0.450 65 G N 2.965 111.097 108.800 -1.113 0.000 2.305 65 G HA2 0.028 3.989 3.960 0.000 0.000 0.243 65 G HA3 0.028 3.989 3.960 0.000 0.000 0.243 65 G C 0.041 174.539 174.900 -0.670 0.000 1.288 65 G CA -0.201 44.379 45.100 -0.866 0.000 0.901 65 G HN 0.705 nan 8.290 nan 0.000 0.516 66 F N 0.666 120.489 119.950 -0.211 0.000 2.699 66 F HA 0.000 4.527 4.527 0.000 0.000 0.298 66 F C 2.137 177.878 175.800 -0.098 0.000 1.154 66 F CA 0.404 58.333 58.000 -0.118 0.000 1.457 66 F CB -0.123 38.831 39.000 -0.076 0.000 1.106 66 F HN 0.243 nan 8.300 nan 0.000 0.585 67 T N 1.116 115.673 114.554 0.005 0.000 2.708 67 T HA 0.095 4.445 4.350 0.000 0.000 0.271 67 T C 0.270 174.981 174.700 0.018 0.000 0.985 67 T CA 0.212 62.315 62.100 0.006 0.000 1.229 67 T CB 0.113 68.957 68.868 -0.040 0.000 0.934 67 T HN 0.022 nan 8.240 nan 0.000 0.522 68 S N 2.342 118.059 115.700 0.029 0.000 2.709 68 S HA 0.582 5.052 4.470 0.000 0.000 0.302 68 S C 0.180 174.786 174.600 0.010 0.000 1.127 68 S CA -1.170 57.047 58.200 0.028 0.000 0.905 68 S CB 1.668 64.893 63.200 0.041 0.000 1.151 68 S HN 0.580 nan 8.310 nan 0.000 0.510 69 R N 1.274 121.779 120.500 0.008 0.000 2.528 69 R HA 0.287 4.627 4.340 0.000 0.000 0.271 69 R C 0.966 177.263 176.300 -0.006 0.000 1.056 69 R CA -0.563 55.535 56.100 -0.003 0.000 1.117 69 R CB 0.463 30.765 30.300 0.002 0.000 1.085 69 R HN 0.653 nan 8.270 nan 0.000 0.530 70 K N 0.174 120.565 120.400 -0.014 0.000 2.525 70 K HA 0.148 4.468 4.320 0.000 0.000 0.192 70 K C 0.140 176.736 176.600 -0.008 0.000 1.029 70 K CA 0.387 56.666 56.287 -0.013 0.000 1.029 70 K CB 0.412 32.900 32.500 -0.020 0.000 0.814 70 K HN 0.448 nan 8.250 nan 0.000 0.503 71 A N 0.207 123.025 122.820 -0.002 0.000 2.524 71 A HA 0.693 5.013 4.320 0.000 0.000 0.286 71 A C 0.594 178.184 177.584 0.011 0.000 1.203 71 A CA -0.301 51.739 52.037 0.005 0.000 0.736 71 A CB 1.021 20.025 19.000 0.006 0.000 1.322 71 A HN 0.038 nan 8.150 nan 0.000 0.424 72 A N -0.132 122.697 122.820 0.015 0.000 1.821 72 A HA 0.354 4.674 4.320 0.000 0.000 0.215 72 A C 0.618 178.216 177.584 0.023 0.000 1.214 72 A CA 2.278 54.326 52.037 0.018 0.000 0.608 72 A CB -0.828 18.183 19.000 0.018 0.000 0.862 72 A HN 1.537 nan 8.150 nan 0.000 0.448 73 I N -4.677 115.912 120.570 0.030 0.000 2.769 73 I HA 0.721 4.891 4.170 0.000 0.000 0.298 73 I C -0.398 175.752 176.117 0.055 0.000 1.128 73 I CA -0.495 60.828 61.300 0.038 0.000 1.031 73 I CB 1.709 39.730 38.000 0.034 0.000 1.235 73 I HN 0.030 nan 8.210 nan 0.000 0.423 74 T N 1.997 116.589 114.554 0.064 0.000 2.841 74 T HA 0.670 5.020 4.350 0.000 0.000 0.296 74 T C 0.761 175.520 174.700 0.098 0.000 1.166 74 T CA 0.344 62.505 62.100 0.101 0.000 1.007 74 T CB 1.493 70.421 68.868 0.100 0.000 1.253 74 T HN 1.855 nan 8.240 nan 0.000 0.511 75 A N 1.363 124.265 122.820 0.137 0.000 2.641 75 A HA -0.188 4.132 4.320 0.000 0.000 0.232 75 A C 0.489 178.099 177.584 0.044 0.000 0.411 75 A CA 2.129 54.225 52.037 0.098 0.000 1.104 75 A CB -1.990 17.071 19.000 0.101 0.000 1.408 75 A HN 0.756 nan 8.150 nan 0.000 0.688 76 E N -0.323 119.900 120.200 0.038 0.000 2.415 76 E HA 0.460 4.810 4.350 0.000 0.000 0.263 76 E C 0.145 176.752 176.600 0.013 0.000 0.995 76 E CA 0.742 57.156 56.400 0.022 0.000 0.915 76 E CB 0.896 30.609 29.700 0.023 0.000 0.951 76 E HN 0.816 nan 8.360 nan 0.000 0.449 77 I N 1.293 121.864 120.570 0.002 0.000 3.519 77 I HA 0.286 4.456 4.170 0.000 0.000 0.314 77 I C -1.142 174.971 176.117 -0.006 0.000 1.273 77 I CA -0.611 60.685 61.300 -0.006 0.000 1.108 77 I CB 0.915 38.903 38.000 -0.021 0.000 1.212 77 I HN 0.570 nan 8.210 nan 0.000 0.420 78 R N 0.574 121.068 120.500 -0.011 0.000 2.950 78 R HA 0.846 5.186 4.340 0.000 0.000 0.253 78 R C -1.358 174.934 176.300 -0.013 0.000 1.168 78 R CA -0.766 55.329 56.100 -0.009 0.000 1.014 78 R CB 0.822 31.117 30.300 -0.008 0.000 1.228 78 R HN 0.346 nan 8.270 nan 0.000 0.487 79 L N -0.328 120.889 121.223 -0.010 0.000 2.805 79 L HA 0.354 4.694 4.340 0.000 0.000 0.242 79 L C 0.715 177.579 176.870 -0.011 0.000 1.180 79 L CA -0.787 54.047 54.840 -0.011 0.000 1.001 79 L CB 0.845 42.900 42.059 -0.007 0.000 1.864 79 L HN 0.881 nan 8.230 nan 0.000 0.551 80 S N -0.286 115.408 115.700 -0.010 0.000 3.237 80 S HA -0.066 4.404 4.470 0.000 0.000 0.255 80 S C 0.499 175.094 174.600 -0.008 0.000 1.127 80 S CA 0.326 58.521 58.200 -0.009 0.000 1.254 80 S CB -1.335 61.860 63.200 -0.008 0.000 1.022 80 S HN 0.725 nan 8.310 nan 0.000 0.477 81 D N 0.042 120.437 120.400 -0.008 0.000 2.389 81 D HA -0.015 4.625 4.640 0.000 0.000 0.206 81 D C 0.827 177.122 176.300 -0.009 0.000 1.055 81 D CA -0.496 53.500 54.000 -0.007 0.000 0.856 81 D CB -0.132 40.664 40.800 -0.006 0.000 0.957 81 D HN 0.386 nan 8.370 nan 0.000 0.509 82 L N 1.954 123.170 121.223 -0.011 0.000 2.700 82 L HA 0.063 4.403 4.340 0.000 0.000 0.276 82 L C -0.011 176.852 176.870 -0.012 0.000 1.200 82 L CA 0.664 55.496 54.840 -0.013 0.000 0.951 82 L CB -0.065 41.983 42.059 -0.017 0.000 1.226 82 L HN 0.101 nan 8.230 nan 0.000 0.489 83 A N 5.705 128.518 122.820 -0.011 0.000 3.041 83 A HA 0.154 4.474 4.320 0.000 0.000 0.307 83 A C 1.506 179.085 177.584 -0.008 0.000 1.116 83 A CA -0.394 51.637 52.037 -0.010 0.000 1.001 83 A CB -0.038 18.955 19.000 -0.011 0.000 1.112 83 A HN 0.926 nan 8.150 nan 0.000 0.556 84 K N -0.455 119.940 120.400 -0.007 0.000 2.052 84 K HA -0.206 4.115 4.320 0.000 0.000 0.215 84 K C 1.625 178.222 176.600 -0.005 0.000 1.053 84 K CA 2.434 58.718 56.287 -0.006 0.000 0.934 84 K CB -0.163 32.334 32.500 -0.005 0.000 0.717 84 K HN 0.371 nan 8.250 nan 0.000 0.450 85 V N 0.981 120.892 119.914 -0.005 0.000 2.307 85 V HA -0.186 3.934 4.120 0.000 0.000 0.245 85 V C 1.584 177.675 176.094 -0.005 0.000 1.045 85 V CA 1.950 64.247 62.300 -0.004 0.000 1.024 85 V CB -0.514 31.307 31.823 -0.004 0.000 0.651 85 V HN 0.346 nan 8.190 nan 0.000 0.449 86 E N 0.620 120.816 120.200 -0.006 0.000 2.515 86 E HA 0.150 4.500 4.350 0.000 0.000 0.201 86 E C 1.540 178.137 176.600 -0.005 0.000 1.071 86 E CA 0.724 57.121 56.400 -0.005 0.000 0.880 86 E CB -0.492 29.204 29.700 -0.007 0.000 0.828 86 E HN 0.658 nan 8.360 nan 0.000 0.540 87 G N -0.774 108.023 108.800 -0.005 0.000 2.147 87 G HA2 -0.251 3.709 3.960 0.000 0.000 0.244 87 G HA3 -0.251 3.709 3.960 0.000 0.000 0.244 87 G C 0.974 175.871 174.900 -0.005 0.000 1.005 87 G CA 0.209 45.306 45.100 -0.004 0.000 0.713 87 G HN 0.797 nan 8.290 nan 0.000 0.515 88 G N -1.950 106.846 108.800 -0.006 0.000 2.320 88 G HA2 -0.170 3.790 3.960 0.000 0.000 0.242 88 G HA3 -0.170 3.790 3.960 0.000 0.000 0.242 88 G C 2.000 176.895 174.900 -0.007 0.000 1.033 88 G CA 1.988 47.084 45.100 -0.007 0.000 0.620 88 G HN 2.169 nan 8.290 nan 0.000 0.517 89 V N -0.024 119.886 119.914 -0.007 0.000 3.284 89 V HA 0.165 4.285 4.120 0.000 0.000 0.273 89 V C 2.025 178.114 176.094 -0.009 0.000 1.178 89 V CA 1.224 63.520 62.300 -0.007 0.000 1.177 89 V CB -0.877 30.942 31.823 -0.006 0.000 0.793 89 V HN 1.627 nan 8.190 nan 0.000 0.536 90 V N 0.724 120.631 119.914 -0.011 0.000 5.043 90 V HA -0.324 3.796 4.120 0.000 0.000 0.267 90 V C 1.264 177.349 176.094 -0.015 0.000 0.597 90 V CA 1.647 63.938 62.300 -0.015 0.000 0.703 90 V CB -2.490 29.322 31.823 -0.018 0.000 0.558 90 V HN 0.820 nan 8.190 nan 0.000 1.038 91 D N -0.250 120.143 120.400 -0.012 0.000 2.349 91 D HA 0.128 4.768 4.640 0.000 0.000 0.224 91 D C 1.824 178.117 176.300 -0.012 0.000 1.029 91 D CA 0.642 54.636 54.000 -0.011 0.000 0.879 91 D CB 0.399 41.195 40.800 -0.007 0.000 0.906 91 D HN 0.609 nan 8.370 nan 0.000 0.528 92 L N 0.424 121.638 121.223 -0.015 0.000 4.813 92 L HA -0.296 4.045 4.340 0.000 0.000 0.434 92 L C -0.645 176.219 176.870 -0.010 0.000 1.106 92 L CA 0.050 54.880 54.840 -0.017 0.000 0.991 92 L CB -1.399 40.644 42.059 -0.026 0.000 2.005 92 L HN 0.144 nan 8.230 nan 0.000 0.817 93 N N -0.608 118.088 118.700 -0.007 0.000 2.232 93 N HA -0.066 4.674 4.740 0.000 0.000 0.251 93 N C 1.019 176.528 175.510 -0.002 0.000 1.242 93 N CA 1.041 54.090 53.050 -0.003 0.000 0.837 93 N CB 0.320 38.806 38.487 -0.002 0.000 1.079 93 N HN 0.104 nan 8.380 nan 0.000 0.461 94 T N 1.229 115.784 114.554 0.001 0.000 3.051 94 T HA -0.000 4.350 4.350 0.000 0.000 0.269 94 T C 1.286 175.987 174.700 0.001 0.000 1.127 94 T CA 0.542 62.643 62.100 0.002 0.000 1.107 94 T CB -0.163 68.708 68.868 0.005 0.000 0.898 94 T HN 0.321 nan 8.240 nan 0.000 0.517 95 L N 0.980 122.203 121.223 0.001 0.000 2.622 95 L HA 0.202 4.543 4.340 0.000 0.000 0.233 95 L C 1.163 178.033 176.870 -0.000 0.000 1.156 95 L CA 0.809 55.649 54.840 0.000 0.000 0.866 95 L CB -1.297 40.762 42.059 0.000 0.000 0.980 95 L HN 0.297 nan 8.230 nan 0.000 0.448 96 K N 0.846 121.246 120.400 -0.001 0.000 2.569 96 K HA 0.121 4.441 4.320 0.000 0.000 0.280 96 K C 0.420 177.020 176.600 -0.000 0.000 0.984 96 K CA 0.297 56.583 56.287 -0.001 0.000 1.064 96 K CB 0.569 33.068 32.500 -0.002 0.000 0.866 96 K HN 0.198 nan 8.250 nan 0.000 0.492 97 A N 1.937 124.757 122.820 -0.001 0.000 2.389 97 A HA 0.792 5.112 4.320 0.000 0.000 0.293 97 A C 0.622 178.206 177.584 -0.000 0.000 1.186 97 A CA 0.093 52.130 52.037 -0.000 0.000 0.828 97 A CB 1.171 20.171 19.000 -0.000 0.000 1.369 97 A HN 0.845 nan 8.150 nan 0.000 0.446 98 A N 0.186 123.006 122.820 0.000 0.000 1.346 98 A HA -0.349 3.971 4.320 0.000 0.000 0.342 98 A C 1.897 179.481 177.584 0.000 0.000 1.689 98 A CA 2.293 54.330 52.037 -0.000 0.000 1.090 98 A CB -2.147 16.853 19.000 -0.000 0.000 1.472 98 A HN 1.260 nan 8.150 nan 0.000 0.721 99 N N 0.647 119.347 118.700 -0.000 0.000 2.223 99 N HA -0.091 4.649 4.740 0.000 0.000 0.185 99 N C 1.526 177.036 175.510 0.000 0.000 1.016 99 N CA 1.905 54.955 53.050 -0.000 0.000 0.863 99 N CB -0.674 37.812 38.487 -0.002 0.000 0.983 99 N HN 1.048 nan 8.380 nan 0.000 0.429 100 I N -0.132 120.438 120.570 0.000 0.000 4.885 100 I HA -0.465 3.705 4.170 0.000 0.000 0.039 100 I C 0.854 176.971 176.117 0.001 0.000 0.634 100 I CA 1.501 62.802 61.300 0.001 0.000 0.310 100 I CB -1.022 36.980 38.000 0.002 0.000 0.376 100 I HN 0.120 nan 8.210 nan 0.000 0.151 101 I N 2.517 123.088 120.570 0.002 0.000 5.158 101 I HA -0.187 3.983 4.170 0.000 0.000 0.126 101 I C 0.780 176.899 176.117 0.003 0.000 1.344 101 I CA 1.454 62.756 61.300 0.003 0.000 2.637 101 I CB -1.815 36.186 38.000 0.002 0.000 2.338 101 I HN 0.603 nan 8.210 nan 0.000 0.320 102 G N 4.776 113.578 108.800 0.004 0.000 2.396 102 G HA2 0.466 4.426 3.960 0.000 0.000 0.292 102 G HA3 0.466 4.426 3.960 0.000 0.000 0.292 102 G C 0.141 175.045 174.900 0.007 0.000 1.106 102 G CA -0.423 44.680 45.100 0.004 0.000 1.055 102 G HN 0.701 nan 8.290 nan 0.000 0.424 103 I N 0.269 120.844 120.570 0.008 0.000 2.447 103 I HA 0.402 4.572 4.170 0.000 0.000 0.287 103 I C 0.460 176.585 176.117 0.014 0.000 1.023 103 I CA -1.198 60.110 61.300 0.014 0.000 1.083 103 I CB 2.256 40.266 38.000 0.018 0.000 1.245 103 I HN 0.288 nan 8.210 nan 0.000 0.434 104 Q N 4.269 124.079 119.800 0.016 0.000 2.291 104 Q HA 0.147 4.487 4.340 0.000 0.000 0.205 104 Q C 0.527 176.542 176.000 0.025 0.000 0.970 104 Q CA 0.817 56.630 55.803 0.017 0.000 0.876 104 Q CB -0.108 28.639 28.738 0.016 0.000 0.935 104 Q HN 0.608 nan 8.270 nan 0.000 0.455 105 I N 3.254 123.845 120.570 0.035 0.000 2.821 105 I HA -0.127 4.043 4.170 0.000 0.000 0.294 105 I C 1.579 177.730 176.117 0.057 0.000 1.210 105 I CA 0.471 61.804 61.300 0.055 0.000 1.430 105 I CB 0.110 38.153 38.000 0.073 0.000 1.356 105 I HN 0.394 nan 8.210 nan 0.000 0.563 106 E N 6.852 127.094 120.200 0.070 0.000 2.274 106 E HA -0.239 4.112 4.350 0.000 0.000 0.194 106 E C 1.584 178.232 176.600 0.079 0.000 0.996 106 E CA 1.092 57.530 56.400 0.064 0.000 0.840 106 E CB -0.498 29.243 29.700 0.068 0.000 0.772 106 E HN 0.641 nan 8.360 nan 0.000 0.491 107 F N 2.017 121.969 119.950 0.003 0.000 2.816 107 F HA 0.266 4.793 4.527 0.000 0.000 0.302 107 F C 0.828 176.630 175.800 0.004 0.000 1.178 107 F CA 0.132 58.134 58.000 0.003 0.000 1.421 107 F CB 0.034 39.036 39.000 0.004 0.000 1.114 107 F HN -0.032 nan 8.300 nan 0.000 0.573 108 A N 1.877 124.642 122.820 -0.090 0.000 2.553 108 A HA 0.078 4.398 4.320 0.000 0.000 0.258 108 A C 0.196 177.650 177.584 -0.217 0.000 1.069 108 A CA 0.035 52.007 52.037 -0.109 0.000 0.767 108 A CB -0.588 18.385 19.000 -0.044 0.000 0.997 108 A HN 0.464 nan 8.150 nan 0.000 0.512 109 K N 2.944 123.203 120.400 -0.234 0.000 2.473 109 K HA 0.500 4.820 4.320 0.000 0.000 0.246 109 K C -0.622 175.897 176.600 -0.136 0.000 1.011 109 K CA -0.631 55.497 56.287 -0.266 0.000 0.984 109 K CB 1.224 33.487 32.500 -0.396 0.000 1.250 109 K HN 0.399 nan 8.250 nan 0.000 0.454 110 V N 5.967 125.816 119.914 -0.109 0.000 2.843 110 V HA 0.107 4.228 4.120 0.000 0.000 0.305 110 V C 0.054 176.117 176.094 -0.052 0.000 1.120 110 V CA 0.594 62.854 62.300 -0.067 0.000 1.254 110 V CB -0.392 31.396 31.823 -0.057 0.000 0.901 110 V HN 0.857 nan 8.190 nan 0.000 0.503 111 I N 4.241 124.790 120.570 -0.035 0.000 3.191 111 I HA 0.819 4.989 4.170 0.000 0.000 0.313 111 I C -1.183 174.923 176.117 -0.017 0.000 1.193 111 I CA -1.366 59.920 61.300 -0.024 0.000 0.968 111 I CB 2.404 40.394 38.000 -0.018 0.000 1.262 111 I HN 0.666 nan 8.210 nan 0.000 0.456 112 L N 0.248 121.463 121.223 -0.013 0.000 2.588 112 L HA 0.766 5.106 4.340 0.000 0.000 0.263 112 L C 0.119 176.985 176.870 -0.007 0.000 0.935 112 L CA -0.725 54.109 54.840 -0.010 0.000 0.891 112 L CB 1.899 43.952 42.059 -0.011 0.000 1.318 112 L HN 0.796 nan 8.230 nan 0.000 0.409 113 A N 1.929 124.746 122.820 -0.006 0.000 2.209 113 A HA 0.571 4.891 4.320 0.000 0.000 0.212 113 A C 1.539 179.121 177.584 -0.004 0.000 1.158 113 A CA 1.517 53.551 52.037 -0.004 0.000 0.742 113 A CB -0.334 18.664 19.000 -0.004 0.000 0.790 113 A HN 1.453 nan 8.150 nan 0.000 0.472 114 G N -1.069 107.728 108.800 -0.005 0.000 4.205 114 G HA2 -0.058 3.902 3.960 0.000 0.000 0.200 114 G HA3 -0.058 3.902 3.960 0.000 0.000 0.200 114 G C 0.023 174.919 174.900 -0.005 0.000 1.190 114 G CA 0.113 45.210 45.100 -0.005 0.000 0.861 114 G HN 0.236 nan 8.290 nan 0.000 0.326 115 E N 2.236 122.432 120.200 -0.006 0.000 1.775 115 E HA 0.467 4.817 4.350 0.000 0.000 0.266 115 E C 0.252 176.848 176.600 -0.007 0.000 1.191 115 E CA -0.164 56.233 56.400 -0.006 0.000 1.048 115 E CB 0.164 29.861 29.700 -0.005 0.000 1.081 115 E HN 0.212 nan 8.360 nan 0.000 0.434 116 V N 4.577 124.486 119.914 -0.007 0.000 2.364 116 V HA 0.025 4.145 4.120 0.000 0.000 0.252 116 V C 0.446 176.536 176.094 -0.007 0.000 1.075 116 V CA -0.085 62.210 62.300 -0.008 0.000 1.033 116 V CB 0.073 31.890 31.823 -0.008 0.000 1.116 116 V HN 0.495 nan 8.190 nan 0.000 0.488 117 T N 4.290 118.840 114.554 -0.007 0.000 2.761 117 T HA 0.035 4.385 4.350 0.000 0.000 0.287 117 T C 1.686 176.383 174.700 -0.005 0.000 0.931 117 T CA 0.517 62.613 62.100 -0.006 0.000 1.164 117 T CB 0.689 69.554 68.868 -0.006 0.000 0.876 117 T HN 0.970 nan 8.240 nan 0.000 0.534 118 T N 2.295 116.846 114.554 -0.005 0.000 2.803 118 T HA -0.090 4.260 4.350 0.000 0.000 0.269 118 T C -0.608 174.089 174.700 -0.005 0.000 1.052 118 T CA 0.686 62.783 62.100 -0.005 0.000 1.136 118 T CB -1.423 67.443 68.868 -0.004 0.000 0.864 118 T HN 0.419 nan 8.240 nan 0.000 0.467 119 P HA 0.181 nan 4.420 nan 0.000 0.228 119 P C 0.236 177.533 177.300 -0.005 0.000 1.151 119 P CA 0.046 63.143 63.100 -0.004 0.000 0.770 119 P CB -0.310 31.388 31.700 -0.004 0.000 0.786 120 V N 1.139 121.049 119.914 -0.006 0.000 2.814 120 V HA -0.036 4.084 4.120 0.000 0.000 0.307 120 V C 1.019 177.108 176.094 -0.007 0.000 1.089 120 V CA 0.444 62.740 62.300 -0.007 0.000 1.212 120 V CB 0.003 31.821 31.823 -0.009 0.000 0.912 120 V HN 0.238 nan 8.190 nan 0.000 0.497 121 T N 2.735 117.284 114.554 -0.008 0.000 2.794 121 T HA 0.379 4.729 4.350 0.000 0.000 0.296 121 T C -0.244 174.450 174.700 -0.010 0.000 0.949 121 T CA -0.735 61.360 62.100 -0.008 0.000 1.101 121 T CB 0.971 69.834 68.868 -0.007 0.000 0.905 121 T HN 0.333 nan 8.240 nan 0.000 0.516 122 V N 5.902 125.810 119.914 -0.009 0.000 2.434 122 V HA 0.211 4.332 4.120 0.000 0.000 0.281 122 V C 0.545 176.631 176.094 -0.013 0.000 1.005 122 V CA 0.229 62.522 62.300 -0.011 0.000 1.089 122 V CB -0.973 30.844 31.823 -0.009 0.000 0.978 122 V HN 0.793 nan 8.190 nan 0.000 0.474 123 R N 3.175 123.665 120.500 -0.018 0.000 2.855 123 R HA 0.822 5.162 4.340 0.000 0.000 0.266 123 R C 0.035 176.317 176.300 -0.030 0.000 1.034 123 R CA -0.549 55.538 56.100 -0.022 0.000 0.944 123 R CB 1.841 32.127 30.300 -0.024 0.000 1.219 123 R HN 0.881 nan 8.270 nan 0.000 0.474 124 G N 1.255 110.031 108.800 -0.039 0.000 2.881 124 G HA2 -0.060 3.900 3.960 0.000 0.000 0.597 124 G HA3 -0.060 3.900 3.960 0.000 0.000 0.597 124 G C -0.061 174.815 174.900 -0.041 0.000 1.188 124 G CA -0.426 44.643 45.100 -0.052 0.000 1.218 124 G HN 0.426 nan 8.290 nan 0.000 0.544 125 L N 0.397 121.591 121.223 -0.047 0.000 2.786 125 L HA 0.392 4.732 4.340 0.000 0.000 0.250 125 L C 1.116 177.977 176.870 -0.016 0.000 1.151 125 L CA 0.388 55.213 54.840 -0.025 0.000 0.910 125 L CB -1.087 40.965 42.059 -0.013 0.000 1.082 125 L HN 0.774 nan 8.230 nan 0.000 0.433 126 R N -2.628 117.855 120.500 -0.029 0.000 2.725 126 R HA 0.739 5.079 4.340 0.000 0.000 0.277 126 R C -0.917 175.376 176.300 -0.013 0.000 0.987 126 R CA -0.746 55.342 56.100 -0.020 0.000 0.901 126 R CB 1.794 32.062 30.300 -0.053 0.000 1.207 126 R HN -0.137 nan 8.270 nan 0.000 0.463 127 V N 0.495 120.409 119.914 0.001 0.000 3.161 127 V HA -0.045 4.076 4.120 0.000 0.000 0.221 127 V C 1.447 177.544 176.094 0.004 0.000 1.296 127 V CA 1.267 63.569 62.300 0.002 0.000 1.306 127 V CB 0.085 31.913 31.823 0.007 0.000 1.171 127 V HN 1.004 nan 8.190 nan 0.000 0.513 128 T N 0.843 115.403 114.554 0.011 0.000 1.913 128 T HA -0.478 3.872 4.350 0.000 0.000 0.148 128 T C 1.640 176.345 174.700 0.008 0.000 1.823 128 T CA 2.933 65.040 62.100 0.013 0.000 0.907 128 T CB -0.421 68.458 68.868 0.019 0.000 0.790 128 T HN 0.377 nan 8.240 nan 0.000 0.414 129 K N 0.084 120.488 120.400 0.006 0.000 2.313 129 K HA 0.225 4.545 4.320 0.000 0.000 0.197 129 K C 2.594 179.194 176.600 -0.001 0.000 1.061 129 K CA 0.623 56.911 56.287 0.003 0.000 0.980 129 K CB -0.264 32.238 32.500 0.003 0.000 0.888 129 K HN 0.389 nan 8.250 nan 0.000 0.502 130 G N 1.148 109.945 108.800 -0.004 0.000 2.491 130 G HA2 -0.334 3.626 3.960 0.000 0.000 0.218 130 G HA3 -0.334 3.626 3.960 0.000 0.000 0.218 130 G C 1.506 176.399 174.900 -0.010 0.000 1.180 130 G CA 1.278 46.372 45.100 -0.010 0.000 0.774 130 G HN 0.380 nan 8.290 nan 0.000 0.562 131 A N 0.354 123.169 122.820 -0.009 0.000 1.873 131 A HA 0.019 4.339 4.320 0.000 0.000 0.215 131 A C 2.521 180.101 177.584 -0.006 0.000 1.186 131 A CA 1.616 53.648 52.037 -0.009 0.000 0.616 131 A CB -0.314 18.682 19.000 -0.007 0.000 0.823 131 A HN 0.237 nan 8.150 nan 0.000 0.442 132 R N -0.280 120.218 120.500 -0.004 0.000 2.096 132 R HA -0.055 4.286 4.340 0.000 0.000 0.235 132 R C 2.378 178.676 176.300 -0.003 0.000 1.127 132 R CA 1.335 57.434 56.100 -0.003 0.000 0.968 132 R CB -1.185 29.114 30.300 -0.001 0.000 0.861 132 R HN 0.521 nan 8.270 nan 0.000 0.440 133 A N 0.517 123.334 122.820 -0.004 0.000 1.978 133 A HA -0.051 4.269 4.320 0.000 0.000 0.220 133 A C 1.978 179.558 177.584 -0.006 0.000 1.170 133 A CA 2.122 54.156 52.037 -0.005 0.000 0.636 133 A CB -0.148 18.849 19.000 -0.005 0.000 0.810 133 A HN 0.412 nan 8.150 nan 0.000 0.448 134 A N -0.669 122.146 122.820 -0.008 0.000 1.922 134 A HA 0.373 4.693 4.320 0.000 0.000 0.192 134 A C 1.770 179.348 177.584 -0.009 0.000 2.007 134 A CA 0.497 52.529 52.037 -0.009 0.000 1.054 134 A CB -0.592 18.401 19.000 -0.012 0.000 1.106 134 A HN 0.616 nan 8.150 nan 0.000 0.639 135 I N -1.437 119.127 120.570 -0.010 0.000 2.617 135 I HA 0.028 4.198 4.170 0.000 0.000 0.256 135 I C 1.920 178.033 176.117 -0.007 0.000 1.167 135 I CA 1.914 63.209 61.300 -0.010 0.000 1.469 135 I CB -0.412 37.581 38.000 -0.012 0.000 1.098 135 I HN 0.333 nan 8.210 nan 0.000 0.436 136 E N 2.571 122.768 120.200 -0.006 0.000 2.136 136 E HA -0.269 4.081 4.350 0.000 0.000 0.202 136 E C 2.136 178.733 176.600 -0.004 0.000 1.019 136 E CA 2.126 58.523 56.400 -0.004 0.000 0.819 136 E CB -0.329 29.369 29.700 -0.003 0.000 0.739 136 E HN 0.606 nan 8.360 nan 0.000 0.458 137 A N -0.898 121.919 122.820 -0.004 0.000 2.216 137 A HA 0.212 4.532 4.320 0.000 0.000 0.214 137 A C 1.920 179.501 177.584 -0.004 0.000 1.160 137 A CA 1.630 53.664 52.037 -0.004 0.000 0.725 137 A CB -0.248 18.749 19.000 -0.004 0.000 0.784 137 A HN 0.347 nan 8.150 nan 0.000 0.472 138 A N -3.522 119.295 122.820 -0.005 0.000 2.530 138 A HA 0.514 4.834 4.320 0.000 0.000 0.214 138 A C 1.303 178.884 177.584 -0.005 0.000 1.352 138 A CA 1.058 53.092 52.037 -0.005 0.000 1.035 138 A CB 0.265 19.262 19.000 -0.006 0.000 1.296 138 A HN 1.548 nan 8.150 nan 0.000 0.563 139 G N -2.146 106.651 108.800 -0.005 0.000 2.902 139 G HA2 0.317 4.277 3.960 0.000 0.000 0.215 139 G HA3 0.317 4.277 3.960 0.000 0.000 0.215 139 G C 1.450 176.348 174.900 -0.004 0.000 0.976 139 G CA 0.923 46.021 45.100 -0.004 0.000 0.794 139 G HN 1.819 nan 8.290 nan 0.000 0.557 140 G N 0.552 109.349 108.800 -0.005 0.000 2.262 140 G HA2 -0.289 3.671 3.960 0.000 0.000 0.269 140 G HA3 -0.289 3.671 3.960 0.000 0.000 0.269 140 G C 0.687 175.584 174.900 -0.004 0.000 0.984 140 G CA 2.010 47.108 45.100 -0.004 0.000 0.649 140 G HN 1.901 nan 8.290 nan 0.000 0.548 141 K N 0.866 121.263 120.400 -0.004 0.000 2.447 141 K HA 0.412 4.732 4.320 0.000 0.000 0.281 141 K C 1.417 178.014 176.600 -0.005 0.000 1.031 141 K CA 0.378 56.663 56.287 -0.003 0.000 1.019 141 K CB 0.400 32.899 32.500 -0.003 0.000 0.918 141 K HN 0.685 nan 8.250 nan 0.000 0.476 142 I N -0.623 119.945 120.570 -0.004 0.000 3.564 142 I HA -0.086 4.084 4.170 0.000 0.000 0.294 142 I C 0.228 176.343 176.117 -0.004 0.000 1.289 142 I CA -0.317 60.980 61.300 -0.005 0.000 1.325 142 I CB -0.929 37.070 38.000 -0.002 0.000 1.039 142 I HN 0.995 nan 8.210 nan 0.000 0.474 143 E N 2.442 122.641 120.200 -0.002 0.000 3.771 143 E HA -0.315 4.036 4.350 0.000 0.000 0.271 143 E C -0.378 176.224 176.600 0.003 0.000 1.545 143 E CA 1.496 57.896 56.400 0.000 0.000 2.358 143 E CB -1.062 28.637 29.700 -0.001 0.000 2.055 143 E HN 0.645 nan 8.360 nan 0.000 0.431 144 E N 0.000 120.203 120.200 0.005 0.000 2.725 144 E HA 0.000 4.350 4.350 0.000 0.000 0.291 144 E CA 0.000 56.405 56.400 0.008 0.000 0.976 144 E CB 0.000 29.705 29.700 0.009 0.000 0.812 144 E HN 0.000 nan 8.360 nan 0.000 0.440