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 2nnx_1_D DATA FIRST_RESID 1 DATA SEQUENCE ATKAVCVLKG DGPVQGIINF EQKESNGPVK VWGSIKGLTE GLHGFRVQEF DATA SEQUENCE GDNTAGcTSA GPHFNPLSRK HGGPKDEERH VGDLGNVTAD KDGVADVSIE DATA SEQUENCE DSVISLSGDH CIIGRTLVVH EKADDLGKGG NEESTKTGNA GSRLAcGVIG DATA SEQUENCE IAQ 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.600 177.584 0.027 0.000 1.274 1 A CA 0.000 52.043 52.037 0.010 0.000 0.836 1 A CB 0.000 18.996 19.000 -0.007 0.000 0.831 2 T N -1.711 112.869 114.554 0.042 0.000 3.003 2 T HA 0.440 4.791 4.350 0.002 0.000 0.261 2 T C 0.327 175.087 174.700 0.100 0.000 1.003 2 T CA 0.581 62.721 62.100 0.066 0.000 0.917 2 T CB -0.030 68.875 68.868 0.061 0.000 1.084 2 T HN 0.730 nan 8.240 nan 0.000 0.522 3 K N 0.360 120.814 120.400 0.089 0.000 2.525 3 K HA 0.718 5.039 4.320 0.002 0.000 0.254 3 K C -1.894 174.754 176.600 0.080 0.000 0.934 3 K CA -0.679 55.680 56.287 0.120 0.000 0.802 3 K CB 2.254 34.831 32.500 0.128 0.000 1.295 3 K HN 0.232 nan 8.250 nan 0.000 0.433 4 A N 2.092 124.977 122.820 0.109 0.000 2.527 4 A HA 0.831 5.152 4.320 0.002 0.000 0.293 4 A C -1.686 175.997 177.584 0.165 0.000 1.117 4 A CA -0.699 51.380 52.037 0.070 0.000 0.723 4 A CB 2.138 21.078 19.000 -0.101 0.000 1.313 4 A HN 0.421 nan 8.150 nan 0.000 0.411 5 V N -0.437 119.545 119.914 0.114 0.000 2.932 5 V HA 0.645 4.766 4.120 0.002 0.000 0.307 5 V C -1.432 174.725 176.094 0.105 0.000 1.147 5 V CA -0.344 62.010 62.300 0.091 0.000 0.951 5 V CB 1.706 33.531 31.823 0.002 0.000 1.031 5 V HN 1.567 nan 8.190 nan 0.000 0.426 6 C N 6.039 125.407 119.300 0.113 0.000 2.481 6 C HA 0.738 5.199 4.460 0.002 0.000 0.324 6 C C -0.645 174.367 174.990 0.036 0.000 1.170 6 C CA -0.395 58.676 59.018 0.088 0.000 1.361 6 C CB 0.872 28.715 27.740 0.172 0.000 1.977 6 C HN 0.779 nan 8.230 nan 0.000 0.459 7 V N 7.841 127.765 119.914 0.017 0.000 2.368 7 V HA 0.283 4.404 4.120 0.002 0.000 0.266 7 V C 0.222 176.322 176.094 0.011 0.000 1.045 7 V CA -0.038 62.265 62.300 0.006 0.000 0.899 7 V CB 0.882 32.705 31.823 -0.001 0.000 1.006 7 V HN 0.718 nan 8.190 nan 0.000 0.470 8 L N 6.737 127.969 121.223 0.015 0.000 2.281 8 L HA 0.510 4.851 4.340 0.002 0.000 0.285 8 L C 0.185 177.057 176.870 0.003 0.000 1.074 8 L CA -0.114 54.736 54.840 0.017 0.000 0.817 8 L CB 0.553 42.636 42.059 0.039 0.000 1.168 8 L HN 0.608 nan 8.230 nan 0.000 0.434 9 K N 2.146 122.544 120.400 -0.003 0.000 2.443 9 K HA 0.849 5.170 4.320 0.002 0.000 0.251 9 K C -0.181 176.411 176.600 -0.013 0.000 0.972 9 K CA -0.792 55.490 56.287 -0.009 0.000 0.833 9 K CB 2.711 35.206 32.500 -0.008 0.000 1.317 9 K HN 0.659 nan 8.250 nan 0.000 0.441 10 G N -0.095 108.696 108.800 -0.015 0.000 2.846 10 G HA2 0.142 4.103 3.960 0.002 0.000 0.299 10 G HA3 0.142 4.103 3.960 0.002 0.000 0.299 10 G C -0.689 174.202 174.900 -0.015 0.000 1.242 10 G CA -0.390 44.699 45.100 -0.019 0.000 0.800 10 G HN 0.480 nan 8.290 nan 0.000 0.538 11 D N -0.338 120.053 120.400 -0.014 0.000 2.289 11 D HA 0.163 4.805 4.640 0.002 0.000 0.207 11 D C 1.542 177.837 176.300 -0.009 0.000 0.966 11 D CA 1.133 55.127 54.000 -0.010 0.000 0.868 11 D CB 0.401 41.196 40.800 -0.009 0.000 0.943 11 D HN 0.430 nan 8.370 nan 0.000 0.514 12 G N 0.774 109.568 108.800 -0.010 0.000 2.940 12 G HA2 0.297 4.259 3.960 0.002 0.000 0.164 12 G HA3 0.297 4.259 3.960 0.002 0.000 0.164 12 G C -1.515 173.378 174.900 -0.011 0.000 1.326 12 G CA -0.428 44.667 45.100 -0.009 0.000 1.020 12 G HN -0.062 nan 8.290 nan 0.000 0.586 13 P HA 0.102 nan 4.420 nan 0.000 0.236 13 P C 0.314 177.600 177.300 -0.023 0.000 1.177 13 P CA 0.126 63.217 63.100 -0.015 0.000 0.773 13 P CB 0.142 31.834 31.700 -0.013 0.000 0.878 14 V N 2.907 122.804 119.914 -0.029 0.000 2.479 14 V HA 0.107 4.228 4.120 0.002 0.000 0.281 14 V C 0.536 176.613 176.094 -0.029 0.000 1.031 14 V CA 0.355 62.631 62.300 -0.041 0.000 1.038 14 V CB -0.237 31.553 31.823 -0.054 0.000 0.981 14 V HN 0.339 nan 8.190 nan 0.000 0.478 15 Q N 4.095 123.878 119.800 -0.028 0.000 2.482 15 Q HA 0.851 5.192 4.340 0.002 0.000 0.286 15 Q C -0.573 175.416 176.000 -0.018 0.000 1.007 15 Q CA -0.791 55.002 55.803 -0.018 0.000 0.801 15 Q CB 2.684 31.413 28.738 -0.015 0.000 1.455 15 Q HN 0.786 nan 8.270 nan 0.000 0.398 16 G N 0.554 109.348 108.800 -0.010 0.000 2.451 16 G HA2 0.541 4.502 3.960 0.002 0.000 0.292 16 G HA3 0.541 4.502 3.960 0.002 0.000 0.292 16 G C -1.838 173.054 174.900 -0.014 0.000 1.427 16 G CA -0.866 44.225 45.100 -0.015 0.000 0.792 16 G HN 0.572 nan 8.290 nan 0.000 0.498 17 I N 1.061 121.611 120.570 -0.034 0.000 2.468 17 I HA 0.384 4.556 4.170 0.002 0.000 0.285 17 I C -0.824 175.223 176.117 -0.117 0.000 1.039 17 I CA -0.768 60.499 61.300 -0.055 0.000 1.074 17 I CB 1.877 39.846 38.000 -0.052 0.000 1.228 17 I HN 0.166 nan 8.210 nan 0.000 0.436 18 I N 5.213 125.705 120.570 -0.130 0.000 2.404 18 I HA 0.385 4.556 4.170 0.002 0.000 0.293 18 I C -0.396 175.448 176.117 -0.455 0.000 0.992 18 I CA -0.665 60.463 61.300 -0.286 0.000 1.149 18 I CB 1.444 39.356 38.000 -0.147 0.000 1.315 18 I HN 0.559 nan 8.210 nan 0.000 0.446 19 N N 5.582 123.751 118.700 -0.886 0.000 2.370 19 N HA 0.708 5.449 4.740 0.002 0.000 0.303 19 N C -1.325 173.481 175.510 -1.173 0.000 1.103 19 N CA -0.386 52.032 53.050 -1.053 0.000 0.848 19 N CB 1.836 39.242 38.487 -1.802 0.000 1.235 19 N HN 0.284 nan 8.380 nan 0.000 0.496 20 F N -0.254 119.410 119.950 -0.477 0.000 2.551 20 F HA 0.445 4.973 4.527 0.002 0.000 0.316 20 F C 0.086 175.923 175.800 0.061 0.000 1.089 20 F CA -0.879 57.045 58.000 -0.127 0.000 0.915 20 F CB 2.057 41.036 39.000 -0.036 0.000 1.186 20 F HN 0.316 nan 8.300 nan 0.000 0.456 21 E N 2.400 122.880 120.200 0.467 0.000 2.272 21 E HA 0.332 4.683 4.350 0.002 0.000 0.269 21 E C -1.666 175.092 176.600 0.263 0.000 0.877 21 E CA -0.689 55.941 56.400 0.383 0.000 0.755 21 E CB 2.143 32.119 29.700 0.460 0.000 1.192 21 E HN 0.747 nan 8.360 nan 0.000 0.422 22 Q N 4.689 124.598 119.800 0.181 0.000 2.878 22 Q HA 0.207 4.548 4.340 0.002 0.000 0.232 22 Q C -0.365 175.691 176.000 0.093 0.000 0.893 22 Q CA -0.255 55.626 55.803 0.129 0.000 0.742 22 Q CB 0.961 29.768 28.738 0.115 0.000 1.354 22 Q HN 0.592 nan 8.270 nan 0.000 0.466 23 K N 0.761 121.210 120.400 0.081 0.000 2.217 23 K HA 0.031 4.353 4.320 0.002 0.000 0.202 23 K C -0.110 176.517 176.600 0.045 0.000 1.051 23 K CA 0.721 57.044 56.287 0.059 0.000 0.952 23 K CB 0.471 33.001 32.500 0.050 0.000 0.736 23 K HN 0.457 nan 8.250 nan 0.000 0.453 24 E N 0.643 120.870 120.200 0.044 0.000 2.156 24 E HA 0.041 4.392 4.350 0.002 0.000 0.279 24 E C 0.310 176.929 176.600 0.033 0.000 0.965 24 E CA -0.112 56.308 56.400 0.033 0.000 0.789 24 E CB 1.896 31.614 29.700 0.029 0.000 1.098 24 E HN -0.097 nan 8.360 nan 0.000 0.397 25 S N 3.113 118.827 115.700 0.024 0.000 2.408 25 S HA -0.246 4.225 4.470 0.002 0.000 0.241 25 S C 0.851 175.459 174.600 0.015 0.000 1.080 25 S CA 1.759 59.969 58.200 0.017 0.000 1.109 25 S CB 0.003 63.209 63.200 0.009 0.000 0.966 25 S HN 0.567 nan 8.310 nan 0.000 0.449 26 N N 0.372 119.080 118.700 0.014 0.000 2.707 26 N HA 0.354 5.095 4.740 0.002 0.000 0.249 26 N C -0.472 175.053 175.510 0.025 0.000 1.299 26 N CA 0.299 53.359 53.050 0.017 0.000 0.769 26 N CB 0.882 39.366 38.487 -0.005 0.000 1.236 26 N HN 0.392 nan 8.380 nan 0.000 0.524 27 G N 1.480 110.303 108.800 0.039 0.000 2.887 27 G HA2 0.627 4.588 3.960 0.002 0.000 0.277 27 G HA3 0.627 4.588 3.960 0.002 0.000 0.277 27 G C -2.816 172.121 174.900 0.061 0.000 1.346 27 G CA -1.157 43.969 45.100 0.044 0.000 1.058 27 G HN 0.181 nan 8.290 nan 0.000 0.535 28 P HA 0.267 nan 4.420 nan 0.000 0.270 28 P C -0.540 176.827 177.300 0.112 0.000 1.223 28 P CA -0.300 62.850 63.100 0.084 0.000 0.785 28 P CB 0.941 32.685 31.700 0.073 0.000 0.923 29 V N 2.954 122.953 119.914 0.143 0.000 2.370 29 V HA 0.219 4.340 4.120 0.002 0.000 0.283 29 V C 0.515 176.742 176.094 0.220 0.000 1.023 29 V CA -0.563 61.856 62.300 0.198 0.000 0.857 29 V CB 0.821 32.784 31.823 0.233 0.000 0.985 29 V HN 0.410 nan 8.190 nan 0.000 0.443 30 K N 3.503 124.054 120.400 0.251 0.000 2.322 30 K HA 0.536 4.858 4.320 0.002 0.000 0.283 30 K C -0.847 175.974 176.600 0.368 0.000 1.042 30 K CA -0.266 56.191 56.287 0.285 0.000 0.958 30 K CB 1.430 34.097 32.500 0.278 0.000 0.984 30 K HN 0.484 nan 8.250 nan 0.000 0.473 31 V N 4.264 124.337 119.914 0.265 0.000 2.444 31 V HA 0.510 4.631 4.120 0.002 0.000 0.294 31 V C -0.862 175.327 176.094 0.158 0.000 1.022 31 V CA -0.845 61.466 62.300 0.019 0.000 0.850 31 V CB 0.400 32.196 31.823 -0.044 0.000 0.992 31 V HN 0.927 nan 8.190 nan 0.000 0.426 32 W N 3.316 124.492 121.300 -0.208 0.000 3.042 32 W HA 0.964 5.624 4.660 -0.001 0.000 0.342 32 W C 0.007 176.440 176.519 -0.142 0.000 1.240 32 W CA -0.187 57.072 57.345 -0.143 0.000 1.166 32 W CB 1.331 30.739 29.460 -0.087 0.000 1.469 32 W HN 1.072 nan 8.180 nan 0.000 0.579 33 G N 0.283 109.100 108.800 0.029 0.000 2.278 33 G HA2 0.395 4.356 3.960 0.002 0.000 0.265 33 G HA3 0.395 4.356 3.960 0.002 0.000 0.265 33 G C -1.467 173.408 174.900 -0.042 0.000 1.329 33 G CA -0.330 44.736 45.100 -0.056 0.000 1.017 33 G HN 1.178 nan 8.290 nan 0.000 0.472 34 S N -0.944 114.720 115.700 -0.060 0.000 2.546 34 S HA 0.741 5.212 4.470 0.002 0.000 0.272 34 S C -1.101 173.464 174.600 -0.060 0.000 1.140 34 S CA -0.597 57.570 58.200 -0.054 0.000 0.920 34 S CB 1.049 64.234 63.200 -0.025 0.000 1.083 34 S HN 0.815 nan 8.310 nan 0.000 0.476 35 I N 4.458 124.985 120.570 -0.072 0.000 2.410 35 I HA 0.419 4.590 4.170 0.002 0.000 0.286 35 I C -0.243 175.834 176.117 -0.066 0.000 1.009 35 I CA -0.652 60.610 61.300 -0.063 0.000 1.111 35 I CB 1.796 39.751 38.000 -0.074 0.000 1.262 35 I HN 0.437 nan 8.210 nan 0.000 0.443 36 K N 3.744 124.114 120.400 -0.051 0.000 2.106 36 K HA 0.724 5.045 4.320 0.002 0.000 0.246 36 K C 0.829 177.396 176.600 -0.055 0.000 0.987 36 K CA -0.601 55.658 56.287 -0.046 0.000 0.904 36 K CB 1.235 33.717 32.500 -0.030 0.000 1.071 36 K HN 0.832 nan 8.250 nan 0.000 0.453 37 G N 0.538 109.309 108.800 -0.048 0.000 2.132 37 G HA2 -0.227 3.734 3.960 0.002 0.000 0.234 37 G HA3 -0.227 3.734 3.960 0.002 0.000 0.234 37 G C -0.203 174.660 174.900 -0.062 0.000 0.989 37 G CA -0.296 44.779 45.100 -0.043 0.000 0.676 37 G HN 0.348 nan 8.290 nan 0.000 0.522 38 L N 1.603 122.768 121.223 -0.098 0.000 2.357 38 L HA 0.566 4.907 4.340 0.002 0.000 0.273 38 L C 1.483 178.338 176.870 -0.025 0.000 1.080 38 L CA -0.346 54.392 54.840 -0.170 0.000 0.803 38 L CB 1.238 43.072 42.059 -0.376 0.000 1.174 38 L HN 0.342 nan 8.230 nan 0.000 0.443 39 T N -1.219 113.385 114.554 0.083 0.000 2.930 39 T HA 0.065 4.416 4.350 0.002 0.000 0.306 39 T C 0.112 174.955 174.700 0.238 0.000 1.045 39 T CA -0.714 61.482 62.100 0.160 0.000 1.134 39 T CB 0.739 69.712 68.868 0.175 0.000 0.961 39 T HN 0.632 nan 8.240 nan 0.000 0.545 40 E N 1.366 121.641 120.200 0.125 0.000 2.568 40 E HA 0.310 4.661 4.350 0.002 0.000 0.262 40 E C 0.979 177.635 176.600 0.094 0.000 0.961 40 E CA 1.137 57.595 56.400 0.097 0.000 0.945 40 E CB -0.527 29.202 29.700 0.050 0.000 0.924 40 E HN 1.125 nan 8.360 nan 0.000 0.467 41 G N 2.587 111.434 108.800 0.080 0.000 2.378 41 G HA2 -0.183 3.779 3.960 0.002 0.000 0.198 41 G HA3 -0.183 3.779 3.960 0.002 0.000 0.198 41 G C -0.973 173.931 174.900 0.006 0.000 1.223 41 G CA -0.420 44.689 45.100 0.014 0.000 1.088 41 G HN 0.559 nan 8.290 nan 0.000 0.530 42 L N 1.398 122.543 121.223 -0.129 0.000 2.325 42 L HA 0.651 4.992 4.340 0.002 0.000 0.279 42 L C -0.097 176.575 176.870 -0.330 0.000 1.054 42 L CA -0.830 53.945 54.840 -0.108 0.000 0.804 42 L CB 1.514 43.538 42.059 -0.059 0.000 1.200 42 L HN 0.593 nan 8.230 nan 0.000 0.436 43 H N 1.717 120.820 119.070 0.055 0.000 2.840 43 H HA 0.194 4.751 4.556 0.003 0.000 0.340 43 H C -0.048 175.366 175.328 0.144 0.000 1.004 43 H CA -0.702 55.405 56.048 0.098 0.000 1.288 43 H CB 2.025 31.843 29.762 0.093 0.000 1.607 43 H HN 0.774 nan 8.280 nan 0.000 0.522 44 G N 2.033 110.975 108.800 0.238 0.000 2.321 44 G HA2 0.127 4.089 3.960 0.002 0.000 0.237 44 G HA3 0.127 4.089 3.960 0.002 0.000 0.237 44 G C -0.863 174.250 174.900 0.354 0.000 1.282 44 G CA 0.281 45.503 45.100 0.203 0.000 0.886 44 G HN 0.390 nan 8.290 nan 0.000 0.528 45 F N 4.800 124.812 119.950 0.103 0.000 2.617 45 F HA 0.635 5.163 4.527 0.002 0.000 0.325 45 F C -0.019 175.823 175.800 0.069 0.000 1.179 45 F CA -1.080 56.982 58.000 0.104 0.000 0.965 45 F CB 1.308 40.358 39.000 0.083 0.000 1.232 45 F HN 0.715 nan 8.300 nan 0.000 0.461 46 R N 4.098 124.411 120.500 -0.312 0.000 2.728 46 R HA 0.653 4.994 4.340 0.002 0.000 0.274 46 R C -2.467 173.669 176.300 -0.273 0.000 1.030 46 R CA -0.814 55.129 56.100 -0.263 0.000 0.876 46 R CB 1.018 31.172 30.300 -0.244 0.000 1.259 46 R HN 0.308 nan 8.270 nan 0.000 0.468 47 V N 1.943 121.760 119.914 -0.162 0.000 2.394 47 V HA 0.333 4.455 4.120 0.002 0.000 0.282 47 V C 0.265 176.328 176.094 -0.052 0.000 1.031 47 V CA -0.593 61.645 62.300 -0.103 0.000 0.881 47 V CB 1.377 33.172 31.823 -0.047 0.000 0.982 47 V HN 0.586 nan 8.190 nan 0.000 0.451 48 Q N 1.918 121.675 119.800 -0.072 0.000 2.221 48 Q HA 0.281 4.622 4.340 0.002 0.000 0.242 48 Q C 1.066 176.989 176.000 -0.129 0.000 0.940 48 Q CA -0.439 55.341 55.803 -0.039 0.000 0.896 48 Q CB 1.771 30.506 28.738 -0.006 0.000 1.226 48 Q HN 0.807 nan 8.270 nan 0.000 0.463 49 E N 1.039 121.117 120.200 -0.204 0.000 2.085 49 E HA -0.129 4.222 4.350 0.002 0.000 0.194 49 E C -0.557 175.633 176.600 -0.683 0.000 0.994 49 E CA 1.038 57.122 56.400 -0.527 0.000 0.801 49 E CB 0.267 29.458 29.700 -0.849 0.000 0.743 49 E HN 0.329 nan 8.360 nan 0.000 0.453 50 F N -0.838 119.068 119.950 -0.074 0.000 2.469 50 F HA 0.414 4.942 4.527 0.002 0.000 0.332 50 F C 0.963 176.710 175.800 -0.089 0.000 1.103 50 F CA -0.758 57.192 58.000 -0.084 0.000 0.979 50 F CB 1.834 40.807 39.000 -0.045 0.000 1.137 50 F HN -0.140 nan 8.300 nan 0.000 0.463 51 G N 1.140 109.992 108.800 0.087 0.000 3.574 51 G HA2 0.040 4.002 3.960 0.002 0.000 0.262 51 G HA3 0.040 4.002 3.960 0.002 0.000 0.262 51 G C -0.623 174.298 174.900 0.034 0.000 1.231 51 G CA -0.139 44.971 45.100 0.017 0.000 1.608 51 G HN 0.499 nan 8.290 nan 0.000 0.628 52 D N 0.446 120.887 120.400 0.068 0.000 2.412 52 D HA 0.182 4.823 4.640 0.002 0.000 0.224 52 D C 0.025 176.337 176.300 0.019 0.000 1.093 52 D CA -0.571 53.446 54.000 0.028 0.000 0.850 52 D CB 0.819 41.623 40.800 0.006 0.000 1.046 52 D HN -0.018 nan 8.370 nan 0.000 0.507 53 N N 1.688 120.389 118.700 0.002 0.000 2.328 53 N HA 0.008 4.749 4.740 0.002 0.000 0.247 53 N C 1.303 176.808 175.510 -0.007 0.000 1.165 53 N CA 0.034 53.084 53.050 -0.002 0.000 0.873 53 N CB 0.807 39.290 38.487 -0.006 0.000 1.125 53 N HN 0.455 nan 8.380 nan 0.000 0.513 54 T N -3.039 111.508 114.554 -0.011 0.000 2.915 54 T HA 0.022 4.373 4.350 0.002 0.000 0.269 54 T C 1.239 175.932 174.700 -0.012 0.000 1.071 54 T CA 0.753 62.844 62.100 -0.015 0.000 1.132 54 T CB 0.071 68.926 68.868 -0.022 0.000 0.878 54 T HN 0.093 nan 8.240 nan 0.000 0.479 55 A N 0.577 123.391 122.820 -0.009 0.000 2.827 55 A HA 0.746 5.067 4.320 0.002 0.000 0.300 55 A C 1.332 178.913 177.584 -0.004 0.000 1.237 55 A CA 0.061 52.094 52.037 -0.007 0.000 0.964 55 A CB -0.996 18.000 19.000 -0.006 0.000 1.143 55 A HN 1.107 nan 8.150 nan 0.000 0.554 56 G N -0.625 108.171 108.800 -0.006 0.000 2.550 56 G HA2 -0.365 3.597 3.960 0.002 0.000 0.277 56 G HA3 -0.365 3.597 3.960 0.002 0.000 0.277 56 G C 1.084 175.981 174.900 -0.006 0.000 1.190 56 G CA 0.212 45.307 45.100 -0.008 0.000 0.971 56 G HN 0.819 nan 8.290 nan 0.000 0.559 57 c N 1.232 119.825 118.600 -0.012 0.000 2.481 57 c HA 0.199 4.770 4.570 0.002 0.000 0.275 57 c C 3.229 177.321 174.090 0.004 0.000 1.419 57 c CA 2.206 58.527 56.329 -0.014 0.000 1.773 57 c CB -1.559 40.925 42.510 -0.043 0.000 1.862 57 c HN 1.107 nan 8.230 nan 0.000 0.530 58 T N -0.002 114.557 114.554 0.008 0.000 2.915 58 T HA -0.109 4.242 4.350 0.002 0.000 0.269 58 T C 1.521 176.244 174.700 0.037 0.000 1.071 58 T CA 1.728 63.842 62.100 0.023 0.000 1.132 58 T CB -0.519 68.359 68.868 0.017 0.000 0.878 58 T HN 0.594 nan 8.240 nan 0.000 0.479 59 S N 0.753 116.472 115.700 0.031 0.000 2.631 59 S HA 0.545 5.017 4.470 0.002 0.000 0.217 59 S C 1.833 176.481 174.600 0.081 0.000 0.958 59 S CA 0.019 58.240 58.200 0.035 0.000 0.920 59 S CB -0.201 63.002 63.200 0.006 0.000 0.776 59 S HN 0.662 nan 8.310 nan 0.000 0.517 60 A N 1.059 123.941 122.820 0.104 0.000 2.251 60 A HA 0.607 4.928 4.320 0.002 0.000 0.209 60 A C 1.482 179.213 177.584 0.245 0.000 1.187 60 A CA 0.315 52.445 52.037 0.156 0.000 0.823 60 A CB -0.982 18.063 19.000 0.075 0.000 0.846 60 A HN 1.305 nan 8.150 nan 0.000 0.486 61 G N -0.270 108.677 108.800 0.246 0.000 2.593 61 G HA2 -0.146 3.815 3.960 0.002 0.000 0.237 61 G HA3 -0.146 3.815 3.960 0.002 0.000 0.237 61 G C -2.740 172.250 174.900 0.151 0.000 1.312 61 G CA -0.225 45.040 45.100 0.274 0.000 0.896 61 G HN 0.472 nan 8.290 nan 0.000 0.574 62 P HA 0.363 nan 4.420 nan 0.000 0.284 62 P C -0.180 177.184 177.300 0.105 0.000 1.292 62 P CA -0.617 62.526 63.100 0.072 0.000 0.800 62 P CB 0.263 31.947 31.700 -0.026 0.000 1.188 63 H N -0.732 118.273 119.070 -0.108 0.000 3.001 63 H HA -0.021 4.537 4.556 0.002 0.000 0.334 63 H C 0.045 175.294 175.328 -0.132 0.000 1.034 63 H CA -0.538 55.458 56.048 -0.087 0.000 1.420 63 H CB -0.051 29.700 29.762 -0.019 0.000 1.405 63 H HN 0.293 nan 8.280 nan 0.000 0.593 64 F N 3.612 123.505 119.950 -0.095 0.000 2.590 64 F HA -0.042 4.486 4.527 0.002 0.000 0.389 64 F C 0.281 176.001 175.800 -0.133 0.000 1.049 64 F CA -0.308 57.595 58.000 -0.162 0.000 1.199 64 F CB -0.056 38.850 39.000 -0.157 0.000 1.058 64 F HN 0.505 nan 8.300 nan 0.000 0.556 65 N N 7.602 126.033 118.700 -0.449 0.000 2.639 65 N HA 0.278 5.019 4.740 0.002 0.000 0.265 65 N C -2.189 173.111 175.510 -0.349 0.000 1.689 65 N CA -1.169 51.644 53.050 -0.395 0.000 0.813 65 N CB 0.462 38.738 38.487 -0.353 0.000 1.353 65 N HN 0.252 nan 8.380 nan 0.000 0.510 66 P HA -0.029 nan 4.420 nan 0.000 0.225 66 P C 0.777 177.990 177.300 -0.145 0.000 1.148 66 P CA 0.722 63.663 63.100 -0.266 0.000 0.779 66 P CB 0.579 32.106 31.700 -0.288 0.000 0.780 67 L N -1.103 120.020 121.223 -0.166 0.000 2.640 67 L HA 0.169 4.510 4.340 0.002 0.000 0.230 67 L C 0.419 177.260 176.870 -0.048 0.000 1.123 67 L CA -0.050 54.742 54.840 -0.081 0.000 0.900 67 L CB -0.447 41.564 42.059 -0.079 0.000 1.146 67 L HN -0.192 nan 8.230 nan 0.000 0.484 68 S N 0.923 116.593 115.700 -0.049 0.000 3.631 68 S HA -0.154 4.317 4.470 0.002 0.000 0.366 68 S C 0.388 174.999 174.600 0.019 0.000 0.993 68 S CA 0.558 58.750 58.200 -0.013 0.000 1.167 68 S CB -1.306 61.888 63.200 -0.011 0.000 0.909 68 S HN 0.411 nan 8.310 nan 0.000 0.478 69 R N 0.750 121.281 120.500 0.051 0.000 2.608 69 R HA 0.513 4.854 4.340 0.002 0.000 0.255 69 R C 0.567 176.915 176.300 0.079 0.000 1.086 69 R CA -0.759 55.363 56.100 0.037 0.000 1.125 69 R CB 0.693 30.985 30.300 -0.014 0.000 1.193 69 R HN 0.288 nan 8.270 nan 0.000 0.553 70 K N 0.421 120.801 120.400 -0.033 0.000 2.098 70 K HA 0.120 4.442 4.320 0.002 0.000 0.244 70 K C -0.054 176.292 176.600 -0.424 0.000 1.014 70 K CA -0.537 55.700 56.287 -0.083 0.000 0.917 70 K CB 0.327 32.798 32.500 -0.047 0.000 1.072 70 K HN 0.442 nan 8.250 nan 0.000 0.477 71 H N -0.654 118.074 119.070 -0.569 0.000 2.886 71 H HA 0.268 4.825 4.556 0.002 0.000 0.329 71 H C -0.080 175.069 175.328 -0.298 0.000 1.044 71 H CA 0.871 56.532 56.048 -0.645 0.000 1.456 71 H CB 0.492 30.085 29.762 -0.283 0.000 1.464 71 H HN 0.651 nan 8.280 nan 0.000 0.573 72 G N 2.108 110.457 108.800 -0.752 0.000 2.827 72 G HA2 0.496 4.458 3.960 0.002 0.000 0.296 72 G HA3 0.496 4.458 3.960 0.002 0.000 0.296 72 G C -0.367 174.261 174.900 -0.454 0.000 1.362 72 G CA -0.564 44.276 45.100 -0.435 0.000 0.809 72 G HN 0.878 nan 8.290 nan 0.000 0.522 73 G N -0.734 107.939 108.800 -0.213 0.000 2.537 73 G HA2 0.521 4.482 3.960 0.002 0.000 0.273 73 G HA3 0.521 4.482 3.960 0.002 0.000 0.273 73 G C -0.908 173.933 174.900 -0.099 0.000 1.189 73 G CA -0.862 44.164 45.100 -0.124 0.000 0.881 73 G HN 0.342 nan 8.290 nan 0.000 0.535 74 P HA -0.084 nan 4.420 nan 0.000 0.220 74 P C 1.077 178.368 177.300 -0.016 0.000 1.148 74 P CA 1.223 64.312 63.100 -0.018 0.000 0.803 74 P CB 0.221 31.940 31.700 0.032 0.000 0.782 75 K N -1.204 119.186 120.400 -0.016 0.000 2.387 75 K HA 0.143 4.465 4.320 0.002 0.000 0.198 75 K C -0.221 176.365 176.600 -0.025 0.000 1.022 75 K CA -0.278 56.002 56.287 -0.012 0.000 1.128 75 K CB -0.029 32.471 32.500 -0.000 0.000 0.853 75 K HN -0.037 nan 8.250 nan 0.000 0.523 76 D N 2.558 122.931 120.400 -0.045 0.000 2.339 76 D HA 0.059 4.701 4.640 0.002 0.000 0.245 76 D C 0.739 177.008 176.300 -0.052 0.000 1.115 76 D CA -0.149 53.819 54.000 -0.054 0.000 0.917 76 D CB 1.400 42.152 40.800 -0.081 0.000 1.192 76 D HN 0.114 nan 8.370 nan 0.000 0.428 77 E N 0.176 120.350 120.200 -0.044 0.000 2.072 77 E HA -0.095 4.256 4.350 0.002 0.000 0.191 77 E C -0.002 176.565 176.600 -0.054 0.000 0.985 77 E CA 0.719 57.096 56.400 -0.039 0.000 0.801 77 E CB 0.295 29.977 29.700 -0.029 0.000 0.750 77 E HN 0.319 nan 8.360 nan 0.000 0.452 78 E N 1.331 121.489 120.200 -0.070 0.000 2.089 78 E HA 0.182 4.534 4.350 0.002 0.000 0.284 78 E C -0.455 176.055 176.600 -0.150 0.000 1.023 78 E CA -0.061 56.283 56.400 -0.093 0.000 0.819 78 E CB 0.958 30.607 29.700 -0.084 0.000 1.076 78 E HN 0.172 nan 8.360 nan 0.000 0.396 79 R N 0.852 121.250 120.500 -0.170 0.000 2.692 79 R HA 0.419 4.761 4.340 0.002 0.000 0.269 79 R C -0.845 175.337 176.300 -0.195 0.000 1.030 79 R CA -0.767 55.179 56.100 -0.256 0.000 0.882 79 R CB 0.583 30.763 30.300 -0.200 0.000 1.250 79 R HN 0.335 nan 8.270 nan 0.000 0.465 80 H N -0.093 118.911 119.070 -0.111 0.000 2.615 80 H HA 0.141 4.699 4.556 0.002 0.000 0.363 80 H C 0.852 176.076 175.328 -0.174 0.000 1.148 80 H CA -0.531 55.447 56.048 -0.118 0.000 1.401 80 H CB 1.431 31.196 29.762 0.005 0.000 1.461 80 H HN 0.283 nan 8.280 nan 0.000 0.588 81 V N 2.219 122.020 119.914 -0.189 0.000 2.332 81 V HA -0.225 3.896 4.120 0.002 0.000 0.248 81 V C 2.289 178.340 176.094 -0.072 0.000 1.055 81 V CA 2.399 64.527 62.300 -0.287 0.000 1.038 81 V CB -0.729 30.686 31.823 -0.681 0.000 0.651 81 V HN 1.076 nan 8.190 nan 0.000 0.450 82 G N -0.772 108.041 108.800 0.021 0.000 2.848 82 G HA2 -0.082 3.879 3.960 0.002 0.000 0.208 82 G HA3 -0.082 3.879 3.960 0.002 0.000 0.208 82 G C 0.206 175.140 174.900 0.056 0.000 1.152 82 G CA -0.071 45.087 45.100 0.096 0.000 0.789 82 G HN 0.455 nan 8.290 nan 0.000 0.531 83 D N 0.783 121.223 120.400 0.067 0.000 2.367 83 D HA 0.169 4.811 4.640 0.002 0.000 0.255 83 D C 0.880 177.196 176.300 0.027 0.000 1.300 83 D CA 0.158 54.177 54.000 0.031 0.000 0.959 83 D CB 1.040 41.776 40.800 -0.107 0.000 1.064 83 D HN 0.132 nan 8.370 nan 0.000 0.509 84 L N 1.597 122.860 121.223 0.067 0.000 2.965 84 L HA 0.259 4.600 4.340 0.002 0.000 0.254 84 L C 1.541 178.535 176.870 0.207 0.000 1.220 84 L CA -0.404 54.525 54.840 0.148 0.000 1.023 84 L CB -0.145 42.036 42.059 0.203 0.000 1.355 84 L HN 0.535 nan 8.230 nan 0.000 0.545 85 G N 1.111 109.993 108.800 0.136 0.000 2.556 85 G HA2 -0.274 3.687 3.960 0.002 0.000 0.283 85 G HA3 -0.274 3.687 3.960 0.002 0.000 0.283 85 G C -0.138 174.868 174.900 0.177 0.000 1.177 85 G CA -0.311 44.866 45.100 0.128 0.000 0.978 85 G HN 0.352 nan 8.290 nan 0.000 0.554 86 N N 0.299 119.079 118.700 0.133 0.000 2.284 86 N HA 0.558 5.299 4.740 0.002 0.000 0.300 86 N C 0.135 175.675 175.510 0.050 0.000 1.047 86 N CA 0.232 53.353 53.050 0.119 0.000 0.821 86 N CB 2.299 40.829 38.487 0.072 0.000 1.337 86 N HN 1.185 nan 8.380 nan 0.000 0.482 87 V N -0.616 119.300 119.914 0.005 0.000 2.716 87 V HA 0.664 4.785 4.120 0.002 0.000 0.304 87 V C 0.172 176.274 176.094 0.013 0.000 1.053 87 V CA -0.228 62.009 62.300 -0.105 0.000 0.984 87 V CB 1.450 33.067 31.823 -0.344 0.000 1.021 87 V HN 0.548 nan 8.190 nan 0.000 0.467 88 T N 3.643 118.193 114.554 -0.007 0.000 2.772 88 T HA 0.743 5.094 4.350 0.002 0.000 0.288 88 T C 0.027 174.749 174.700 0.037 0.000 0.994 88 T CA 0.149 62.271 62.100 0.035 0.000 0.951 88 T CB 1.106 69.980 68.868 0.009 0.000 0.933 88 T HN 1.317 nan 8.240 nan 0.000 0.447 89 A N 3.536 126.415 122.820 0.098 0.000 2.309 89 A HA 0.630 4.951 4.320 0.002 0.000 0.298 89 A C 0.354 177.966 177.584 0.047 0.000 1.165 89 A CA -0.887 51.184 52.037 0.058 0.000 0.821 89 A CB 0.284 19.327 19.000 0.071 0.000 1.102 89 A HN 0.867 nan 8.150 nan 0.000 0.500 90 D N 1.649 122.061 120.400 0.020 0.000 2.447 90 D HA 0.132 4.773 4.640 0.002 0.000 0.265 90 D C 0.825 177.137 176.300 0.020 0.000 1.250 90 D CA -0.336 53.674 54.000 0.016 0.000 1.046 90 D CB 0.376 41.179 40.800 0.005 0.000 1.095 90 D HN 0.414 nan 8.370 nan 0.000 0.555 91 K N -0.766 119.643 120.400 0.015 0.000 2.160 91 K HA -0.146 4.175 4.320 0.002 0.000 0.206 91 K C 0.789 177.396 176.600 0.012 0.000 1.047 91 K CA 1.460 57.755 56.287 0.014 0.000 0.930 91 K CB -0.211 32.294 32.500 0.010 0.000 0.720 91 K HN 0.463 nan 8.250 nan 0.000 0.450 92 D N -0.433 119.971 120.400 0.007 0.000 2.349 92 D HA 0.015 4.656 4.640 0.002 0.000 0.224 92 D C 0.933 177.233 176.300 0.000 0.000 1.029 92 D CA 0.696 54.697 54.000 0.003 0.000 0.879 92 D CB 0.536 41.336 40.800 -0.000 0.000 0.906 92 D HN 0.419 nan 8.370 nan 0.000 0.528 93 G N 0.832 109.635 108.800 0.004 0.000 2.147 93 G HA2 -0.268 3.693 3.960 0.002 0.000 0.244 93 G HA3 -0.268 3.693 3.960 0.002 0.000 0.244 93 G C 0.267 175.152 174.900 -0.026 0.000 1.005 93 G CA 0.083 45.180 45.100 -0.005 0.000 0.713 93 G HN 0.264 nan 8.290 nan 0.000 0.515 94 V N 0.610 120.512 119.914 -0.019 0.000 2.370 94 V HA 0.747 4.868 4.120 0.002 0.000 0.279 94 V C 0.649 176.724 176.094 -0.033 0.000 1.029 94 V CA -0.213 62.070 62.300 -0.030 0.000 0.870 94 V CB 1.543 33.354 31.823 -0.020 0.000 0.984 94 V HN 1.110 nan 8.190 nan 0.000 0.451 95 A N 3.487 126.273 122.820 -0.057 0.000 2.253 95 A HA 0.546 4.867 4.320 0.002 0.000 0.316 95 A C -0.326 177.209 177.584 -0.082 0.000 1.327 95 A CA -0.441 51.555 52.037 -0.069 0.000 0.917 95 A CB 0.257 19.197 19.000 -0.100 0.000 1.162 95 A HN 0.860 nan 8.150 nan 0.000 0.535 96 D N 2.050 122.414 120.400 -0.061 0.000 2.277 96 D HA 0.423 5.065 4.640 0.002 0.000 0.249 96 D C -0.507 175.745 176.300 -0.079 0.000 1.134 96 D CA 0.284 54.253 54.000 -0.052 0.000 0.863 96 D CB 1.083 41.870 40.800 -0.022 0.000 1.143 96 D HN 0.216 nan 8.370 nan 0.000 0.458 97 V N 3.113 122.973 119.914 -0.090 0.000 2.398 97 V HA 0.510 4.631 4.120 0.002 0.000 0.286 97 V C -0.086 175.996 176.094 -0.021 0.000 1.026 97 V CA -0.519 61.697 62.300 -0.139 0.000 0.868 97 V CB 1.434 33.090 31.823 -0.279 0.000 0.982 97 V HN 0.564 nan 8.190 nan 0.000 0.443 98 S N 5.724 121.415 115.700 -0.014 0.000 2.673 98 S HA 0.689 5.160 4.470 0.002 0.000 0.256 98 S C -0.956 173.666 174.600 0.037 0.000 1.141 98 S CA -0.336 57.892 58.200 0.045 0.000 1.109 98 S CB 0.347 63.566 63.200 0.031 0.000 1.101 98 S HN 0.569 nan 8.310 nan 0.000 0.471 99 I N 2.796 123.409 120.570 0.071 0.000 2.689 99 I HA 0.516 4.687 4.170 0.002 0.000 0.299 99 I C -0.260 175.921 176.117 0.107 0.000 1.059 99 I CA -0.656 60.694 61.300 0.083 0.000 1.055 99 I CB 2.312 40.380 38.000 0.113 0.000 1.243 99 I HN 0.476 nan 8.210 nan 0.000 0.425 100 E N 3.461 123.717 120.200 0.093 0.000 2.210 100 E HA 0.418 4.769 4.350 0.002 0.000 0.266 100 E C -1.844 174.818 176.600 0.103 0.000 0.883 100 E CA -0.567 55.894 56.400 0.102 0.000 0.761 100 E CB 2.132 31.876 29.700 0.073 0.000 1.156 100 E HN 0.519 nan 8.360 nan 0.000 0.412 101 D N 1.215 121.690 120.400 0.124 0.000 2.879 101 D HA 0.295 4.937 4.640 0.002 0.000 0.236 101 D C -0.485 175.881 176.300 0.110 0.000 1.171 101 D CA -0.370 53.699 54.000 0.116 0.000 0.868 101 D CB 1.874 42.757 40.800 0.138 0.000 1.598 101 D HN 0.217 nan 8.370 nan 0.000 0.497 102 S N 1.004 116.757 115.700 0.089 0.000 2.539 102 S HA 0.087 4.558 4.470 0.002 0.000 0.221 102 S C 1.328 175.990 174.600 0.103 0.000 0.987 102 S CA -0.214 58.037 58.200 0.085 0.000 0.929 102 S CB 0.614 63.851 63.200 0.062 0.000 0.832 102 S HN 0.387 nan 8.310 nan 0.000 0.492 103 V N 2.302 122.278 119.914 0.104 0.000 2.581 103 V HA 0.231 4.352 4.120 0.002 0.000 0.240 103 V C 1.092 177.284 176.094 0.163 0.000 1.054 103 V CA 0.300 62.671 62.300 0.118 0.000 1.076 103 V CB -0.376 31.463 31.823 0.027 0.000 0.748 103 V HN 0.530 nan 8.190 nan 0.000 0.474 104 I N -0.917 119.730 120.570 0.128 0.000 3.060 104 I HA 0.459 4.630 4.170 0.002 0.000 0.285 104 I C 0.145 176.364 176.117 0.171 0.000 1.190 104 I CA 0.542 61.933 61.300 0.153 0.000 1.363 104 I CB 0.719 38.802 38.000 0.138 0.000 1.396 104 I HN 0.159 nan 8.210 nan 0.000 0.607 105 S N 2.237 118.029 115.700 0.153 0.000 2.570 105 S HA 0.525 4.996 4.470 0.002 0.000 0.270 105 S C -0.046 174.578 174.600 0.040 0.000 1.149 105 S CA -0.887 57.378 58.200 0.107 0.000 0.837 105 S CB 1.597 64.865 63.200 0.113 0.000 1.124 105 S HN 0.698 nan 8.310 nan 0.000 0.465 106 L N 2.289 123.525 121.223 0.021 0.000 2.607 106 L HA 0.346 4.688 4.340 0.002 0.000 0.228 106 L C 0.625 177.488 176.870 -0.012 0.000 1.123 106 L CA 0.018 54.843 54.840 -0.023 0.000 0.890 106 L CB 0.007 42.061 42.059 -0.008 0.000 1.103 106 L HN 0.673 nan 8.230 nan 0.000 0.468 107 S N -1.646 114.060 115.700 0.010 0.000 2.688 107 S HA 0.832 5.303 4.470 0.002 0.000 0.275 107 S C -0.013 174.597 174.600 0.016 0.000 1.175 107 S CA -0.135 58.069 58.200 0.007 0.000 0.818 107 S CB 2.002 65.204 63.200 0.005 0.000 1.157 107 S HN 0.296 nan 8.310 nan 0.000 0.482 108 G N 1.553 110.359 108.800 0.009 0.000 2.642 108 G HA2 -0.182 3.780 3.960 0.002 0.000 0.231 108 G HA3 -0.182 3.780 3.960 0.002 0.000 0.231 108 G C -0.140 174.783 174.900 0.039 0.000 1.338 108 G CA 0.767 45.869 45.100 0.003 0.000 0.883 108 G HN 1.468 nan 8.290 nan 0.000 0.570 109 D N -1.560 118.859 120.400 0.031 0.000 2.355 109 D HA 0.103 4.745 4.640 0.002 0.000 0.218 109 D C 1.341 177.846 176.300 0.342 0.000 1.004 109 D CA 1.406 55.487 54.000 0.134 0.000 0.880 109 D CB -0.256 40.607 40.800 0.105 0.000 0.911 109 D HN 0.753 nan 8.370 nan 0.000 0.528 110 H N -0.873 118.273 119.070 0.127 0.000 2.517 110 H HA 0.220 4.777 4.556 0.002 0.000 0.282 110 H C 0.213 175.691 175.328 0.251 0.000 1.023 110 H CA -0.838 55.331 56.048 0.202 0.000 1.169 110 H CB 0.223 30.037 29.762 0.087 0.000 1.454 110 H HN 0.149 nan 8.280 nan 0.000 0.556 111 C N 2.689 122.133 119.300 0.241 0.000 2.523 111 C HA -0.038 4.423 4.460 0.002 0.000 0.406 111 C C 2.056 177.006 174.990 -0.067 0.000 1.449 111 C CA -0.005 59.050 59.018 0.063 0.000 1.588 111 C CB -1.439 26.305 27.740 0.005 0.000 2.514 111 C HN 0.682 nan 8.230 nan 0.000 0.606 112 I N 5.556 126.044 120.570 -0.136 0.000 3.956 112 I HA 0.326 4.497 4.170 0.002 0.000 0.333 112 I C 0.380 176.305 176.117 -0.320 0.000 1.302 112 I CA -0.206 60.923 61.300 -0.286 0.000 1.122 112 I CB -0.386 37.471 38.000 -0.240 0.000 1.013 112 I HN 0.386 nan 8.210 nan 0.000 0.405 113 I N 3.691 124.113 120.570 -0.247 0.000 2.683 113 I HA 0.116 4.287 4.170 0.002 0.000 0.286 113 I C 1.495 177.500 176.117 -0.187 0.000 1.175 113 I CA 1.340 62.516 61.300 -0.205 0.000 1.429 113 I CB -0.027 37.891 38.000 -0.137 0.000 1.371 113 I HN 0.602 nan 8.210 nan 0.000 0.569 114 G N 5.987 114.692 108.800 -0.159 0.000 2.143 114 G HA2 -0.244 3.718 3.960 0.002 0.000 0.249 114 G HA3 -0.244 3.718 3.960 0.002 0.000 0.249 114 G C 0.449 175.264 174.900 -0.141 0.000 0.981 114 G CA -0.169 44.858 45.100 -0.122 0.000 0.665 114 G HN 0.633 nan 8.290 nan 0.000 0.528 115 R N -0.816 119.562 120.500 -0.203 0.000 2.944 115 R HA 0.722 5.064 4.340 0.002 0.000 0.233 115 R C -0.656 175.549 176.300 -0.158 0.000 1.346 115 R CA -0.501 55.464 56.100 -0.225 0.000 1.082 115 R CB 0.842 30.904 30.300 -0.397 0.000 1.434 115 R HN 0.107 nan 8.270 nan 0.000 0.510 116 T N 1.701 116.176 114.554 -0.132 0.000 2.779 116 T HA 0.318 4.669 4.350 0.002 0.000 0.280 116 T C -0.829 173.811 174.700 -0.100 0.000 0.987 116 T CA -0.574 61.475 62.100 -0.084 0.000 0.966 116 T CB 1.045 69.889 68.868 -0.041 0.000 0.933 116 T HN 0.170 nan 8.240 nan 0.000 0.442 117 L N 5.395 126.566 121.223 -0.088 0.000 2.312 117 L HA 0.726 5.067 4.340 0.002 0.000 0.281 117 L C -0.911 175.901 176.870 -0.097 0.000 1.070 117 L CA -0.147 54.617 54.840 -0.126 0.000 0.805 117 L CB 0.883 42.902 42.059 -0.068 0.000 1.174 117 L HN 0.440 nan 8.230 nan 0.000 0.434 118 V N 4.914 124.756 119.914 -0.120 0.000 2.876 118 V HA 0.587 4.708 4.120 0.002 0.000 0.312 118 V C -0.732 175.402 176.094 0.065 0.000 1.085 118 V CA -0.875 61.403 62.300 -0.036 0.000 0.945 118 V CB 1.878 33.685 31.823 -0.026 0.000 1.017 118 V HN 0.541 nan 8.190 nan 0.000 0.428 119 V N 3.099 123.080 119.914 0.111 0.000 2.555 119 V HA 0.602 4.724 4.120 0.002 0.000 0.302 119 V C -0.585 175.579 176.094 0.118 0.000 1.038 119 V CA -0.178 62.268 62.300 0.244 0.000 0.887 119 V CB 1.594 33.565 31.823 0.246 0.000 0.991 119 V HN 0.954 nan 8.190 nan 0.000 0.434 120 H N 3.163 122.336 119.070 0.172 0.000 2.615 120 H HA 0.325 4.882 4.556 0.002 0.000 0.346 120 H C 0.531 176.012 175.328 0.254 0.000 1.200 120 H CA -0.059 56.086 56.048 0.161 0.000 1.264 120 H CB 2.124 31.966 29.762 0.133 0.000 1.699 120 H HN 0.834 nan 8.280 nan 0.000 0.567 121 E N 0.796 121.178 120.200 0.303 0.000 2.106 121 E HA -0.108 4.243 4.350 0.002 0.000 0.192 121 E C -0.242 176.482 176.600 0.208 0.000 0.984 121 E CA 1.141 57.691 56.400 0.251 0.000 0.806 121 E CB 0.359 30.148 29.700 0.148 0.000 0.750 121 E HN 0.521 nan 8.360 nan 0.000 0.458 122 K N -1.650 118.823 120.400 0.122 0.000 2.250 122 K HA 0.645 4.966 4.320 0.002 0.000 0.261 122 K C -1.114 175.459 176.600 -0.045 0.000 1.047 122 K CA -0.621 55.631 56.287 -0.059 0.000 0.884 122 K CB 0.729 33.214 32.500 -0.024 0.000 1.476 122 K HN -0.050 nan 8.250 nan 0.000 0.445 123 A N 1.164 123.938 122.820 -0.076 0.000 2.477 123 A HA 0.092 4.413 4.320 0.002 0.000 0.246 123 A C -0.404 177.184 177.584 0.007 0.000 1.078 123 A CA 0.050 52.066 52.037 -0.034 0.000 0.770 123 A CB -0.123 18.854 19.000 -0.038 0.000 1.011 123 A HN 0.636 nan 8.150 nan 0.000 0.494 124 D N 1.666 122.089 120.400 0.038 0.000 2.358 124 D HA 0.073 4.714 4.640 0.002 0.000 0.258 124 D C 0.491 176.834 176.300 0.072 0.000 1.223 124 D CA 0.021 54.062 54.000 0.068 0.000 0.886 124 D CB 0.833 41.714 40.800 0.135 0.000 1.120 124 D HN 0.554 nan 8.370 nan 0.000 0.482 125 D N 3.771 124.208 120.400 0.061 0.000 2.349 125 D HA -0.077 4.564 4.640 0.002 0.000 0.224 125 D C 1.171 177.515 176.300 0.074 0.000 1.029 125 D CA -0.064 53.966 54.000 0.049 0.000 0.879 125 D CB -0.543 40.272 40.800 0.026 0.000 0.906 125 D HN 0.571 nan 8.370 nan 0.000 0.528 126 L N -1.525 119.782 121.223 0.140 0.000 4.089 126 L HA -0.201 4.140 4.340 0.002 0.000 0.408 126 L C 1.261 178.175 176.870 0.073 0.000 1.184 126 L CA 0.120 55.015 54.840 0.092 0.000 0.947 126 L CB -2.271 39.800 42.059 0.020 0.000 2.066 126 L HN 0.386 nan 8.230 nan 0.000 0.851 127 G N -0.344 108.566 108.800 0.183 0.000 2.143 127 G HA2 -0.320 3.641 3.960 0.002 0.000 0.248 127 G HA3 -0.320 3.641 3.960 0.002 0.000 0.248 127 G C 0.505 175.428 174.900 0.038 0.000 0.991 127 G CA 0.694 45.861 45.100 0.111 0.000 0.689 127 G HN 0.539 nan 8.290 nan 0.000 0.522 128 K N -0.212 120.208 120.400 0.033 0.000 2.564 128 K HA 0.361 4.682 4.320 0.002 0.000 0.205 128 K C 2.013 178.620 176.600 0.012 0.000 1.053 128 K CA 0.259 56.554 56.287 0.014 0.000 1.072 128 K CB 0.699 33.203 32.500 0.008 0.000 0.822 128 K HN 0.237 nan 8.250 nan 0.000 0.497 129 G N 0.494 109.303 108.800 0.014 0.000 2.511 129 G HA2 0.028 3.989 3.960 0.002 0.000 0.217 129 G HA3 0.028 3.989 3.960 0.002 0.000 0.217 129 G C 0.952 175.853 174.900 0.003 0.000 1.133 129 G CA 0.513 45.617 45.100 0.007 0.000 0.792 129 G HN 0.404 nan 8.290 nan 0.000 0.539 130 G N -0.178 108.624 108.800 0.002 0.000 2.171 130 G HA2 -0.173 3.789 3.960 0.002 0.000 0.238 130 G HA3 -0.173 3.789 3.960 0.002 0.000 0.238 130 G C -0.139 174.760 174.900 -0.002 0.000 1.039 130 G CA 0.334 45.434 45.100 -0.000 0.000 0.759 130 G HN 1.151 nan 8.290 nan 0.000 0.501 131 N N -1.724 116.975 118.700 -0.003 0.000 2.525 131 N HA 0.554 5.295 4.740 0.002 0.000 0.270 131 N C 0.543 176.048 175.510 -0.007 0.000 1.321 131 N CA -0.296 52.751 53.050 -0.005 0.000 0.797 131 N CB 0.826 39.309 38.487 -0.006 0.000 1.529 131 N HN -0.005 nan 8.380 nan 0.000 0.491 132 E N -0.098 120.097 120.200 -0.008 0.000 2.136 132 E HA -0.315 4.037 4.350 0.002 0.000 0.202 132 E C 1.011 177.601 176.600 -0.017 0.000 1.019 132 E CA 1.853 58.247 56.400 -0.009 0.000 0.819 132 E CB 0.003 29.698 29.700 -0.008 0.000 0.739 132 E HN 0.658 nan 8.360 nan 0.000 0.458 133 E N -0.507 119.679 120.200 -0.023 0.000 2.208 133 E HA -0.025 4.326 4.350 0.002 0.000 0.193 133 E C 1.907 178.470 176.600 -0.063 0.000 0.988 133 E CA 0.844 57.220 56.400 -0.041 0.000 0.828 133 E CB -0.385 29.294 29.700 -0.035 0.000 0.763 133 E HN 0.197 nan 8.360 nan 0.000 0.478 134 S N -0.784 114.894 115.700 -0.038 0.000 2.368 134 S HA -0.142 4.329 4.470 0.002 0.000 0.225 134 S C 1.807 176.407 174.600 -0.000 0.000 1.030 134 S CA 1.902 60.087 58.200 -0.026 0.000 0.999 134 S CB -0.404 62.798 63.200 0.003 0.000 0.844 134 S HN 0.553 nan 8.310 nan 0.000 0.459 135 T N -1.276 113.281 114.554 0.004 0.000 3.148 135 T HA 0.245 4.597 4.350 0.002 0.000 0.253 135 T C 1.315 176.034 174.700 0.033 0.000 1.134 135 T CA 0.285 62.400 62.100 0.025 0.000 1.051 135 T CB 0.019 68.891 68.868 0.007 0.000 0.959 135 T HN 0.369 nan 8.240 nan 0.000 0.525 136 K N 1.055 121.441 120.400 -0.023 0.000 2.225 136 K HA 0.115 4.436 4.320 0.002 0.000 0.204 136 K C 2.354 178.817 176.600 -0.229 0.000 1.047 136 K CA 1.188 57.447 56.287 -0.046 0.000 0.970 136 K CB 0.301 32.758 32.500 -0.072 0.000 0.939 136 K HN 0.425 nan 8.250 nan 0.000 0.472 137 T N -3.835 110.486 114.554 -0.389 0.000 2.986 137 T HA 0.227 4.579 4.350 0.002 0.000 0.264 137 T C 1.302 175.545 174.700 -0.762 0.000 0.964 137 T CA 0.523 62.275 62.100 -0.580 0.000 0.895 137 T CB 1.056 69.769 68.868 -0.258 0.000 1.163 137 T HN 0.322 nan 8.240 nan 0.000 0.517 138 G N 2.597 111.003 108.800 -0.656 0.000 2.162 138 G HA2 -0.319 3.642 3.960 0.002 0.000 0.260 138 G HA3 -0.319 3.642 3.960 0.002 0.000 0.260 138 G C 0.348 175.172 174.900 -0.127 0.000 0.976 138 G CA 0.116 45.025 45.100 -0.319 0.000 0.655 138 G HN 0.729 nan 8.290 nan 0.000 0.533 139 N N -1.938 116.687 118.700 -0.125 0.000 2.740 139 N HA -0.233 4.508 4.740 0.002 0.000 0.248 139 N C 1.147 176.640 175.510 -0.028 0.000 1.062 139 N CA 1.411 54.429 53.050 -0.054 0.000 0.704 139 N CB -1.374 37.096 38.487 -0.030 0.000 0.968 139 N HN 1.611 nan 8.380 nan 0.000 0.547 140 A N -0.318 122.470 122.820 -0.054 0.000 2.278 140 A HA 0.498 4.819 4.320 0.002 0.000 0.212 140 A C 1.551 179.212 177.584 0.129 0.000 1.213 140 A CA 1.251 53.280 52.037 -0.014 0.000 0.840 140 A CB -0.147 18.756 19.000 -0.161 0.000 0.866 140 A HN 1.169 nan 8.150 nan 0.000 0.489 141 G N -0.012 108.865 108.800 0.129 0.000 2.562 141 G HA2 -0.132 3.829 3.960 0.002 0.000 0.250 141 G HA3 -0.132 3.829 3.960 0.002 0.000 0.250 141 G C 0.380 175.439 174.900 0.264 0.000 1.269 141 G CA 0.180 45.375 45.100 0.158 0.000 0.919 141 G HN 1.745 nan 8.290 nan 0.000 0.574 142 S N -0.181 115.613 115.700 0.157 0.000 2.603 142 S HA 0.593 5.064 4.470 0.002 0.000 0.268 142 S C 0.485 175.041 174.600 -0.073 0.000 1.317 142 S CA 0.111 58.355 58.200 0.072 0.000 1.012 142 S CB 1.077 64.297 63.200 0.033 0.000 0.926 142 S HN 0.813 nan 8.310 nan 0.000 0.539 143 R N 1.482 121.835 120.500 -0.246 0.000 2.267 143 R HA 0.319 4.660 4.340 0.002 0.000 0.319 143 R C 0.478 176.661 176.300 -0.195 0.000 1.067 143 R CA -0.265 55.560 56.100 -0.458 0.000 0.936 143 R CB 0.256 30.353 30.300 -0.338 0.000 1.006 143 R HN 0.654 nan 8.270 nan 0.000 0.452 144 L N 1.427 122.560 121.223 -0.150 0.000 2.253 144 L HA 0.288 4.629 4.340 0.002 0.000 0.205 144 L C 0.758 177.596 176.870 -0.053 0.000 1.078 144 L CA 0.368 55.170 54.840 -0.063 0.000 0.805 144 L CB 0.165 42.208 42.059 -0.027 0.000 0.963 144 L HN 0.635 nan 8.230 nan 0.000 0.459 145 A N -0.713 122.076 122.820 -0.053 0.000 2.572 145 A HA 0.640 4.962 4.320 0.002 0.000 0.295 145 A C -1.076 176.492 177.584 -0.028 0.000 1.072 145 A CA -0.600 51.418 52.037 -0.031 0.000 0.691 145 A CB 1.452 20.444 19.000 -0.014 0.000 1.291 145 A HN 0.285 nan 8.150 nan 0.000 0.404 146 c N -0.698 117.890 118.600 -0.021 0.000 3.318 146 c HA 1.069 5.640 4.570 0.002 0.000 0.322 146 c C 0.151 174.235 174.090 -0.009 0.000 1.398 146 c CA 0.007 56.325 56.329 -0.018 0.000 1.339 146 c CB 1.231 43.721 42.510 -0.032 0.000 1.668 146 c HN 2.326 nan 8.230 nan 0.000 0.462 147 G N -0.187 108.607 108.800 -0.009 0.000 2.623 147 G HA2 0.620 4.581 3.960 0.002 0.000 0.290 147 G HA3 0.620 4.581 3.960 0.002 0.000 0.290 147 G C -1.690 173.199 174.900 -0.019 0.000 1.437 147 G CA -0.505 44.589 45.100 -0.009 0.000 0.798 147 G HN 1.267 nan 8.290 nan 0.000 0.488 148 V N 0.938 120.838 119.914 -0.023 0.000 2.530 148 V HA 0.286 4.408 4.120 0.002 0.000 0.282 148 V C 0.519 176.584 176.094 -0.049 0.000 1.048 148 V CA -0.287 61.988 62.300 -0.042 0.000 0.997 148 V CB 1.209 33.010 31.823 -0.036 0.000 0.987 148 V HN 0.515 nan 8.190 nan 0.000 0.477 149 I N 4.521 125.036 120.570 -0.092 0.000 2.436 149 I HA 0.369 4.541 4.170 0.002 0.000 0.289 149 I C 1.027 177.073 176.117 -0.118 0.000 1.083 149 I CA 0.618 61.841 61.300 -0.128 0.000 1.372 149 I CB 0.541 38.371 38.000 -0.283 0.000 1.408 149 I HN 0.744 nan 8.210 nan 0.000 0.516 150 G N 6.676 115.433 108.800 -0.073 0.000 2.417 150 G HA2 0.644 4.605 3.960 0.002 0.000 0.334 150 G HA3 0.644 4.605 3.960 0.002 0.000 0.334 150 G C -0.298 174.572 174.900 -0.050 0.000 1.150 150 G CA -0.833 44.233 45.100 -0.056 0.000 0.923 150 G HN 0.506 nan 8.290 nan 0.000 0.485 151 I N 1.281 121.826 120.570 -0.042 0.000 2.668 151 I HA 0.126 4.297 4.170 0.002 0.000 0.285 151 I C 1.365 177.481 176.117 -0.003 0.000 1.168 151 I CA 0.056 61.342 61.300 -0.024 0.000 1.424 151 I CB 1.360 39.348 38.000 -0.020 0.000 1.377 151 I HN 0.571 nan 8.210 nan 0.000 0.560 152 A N 5.185 128.013 122.820 0.014 0.000 2.108 152 A HA 0.176 4.497 4.320 0.002 0.000 0.206 152 A C 0.635 178.241 177.584 0.037 0.000 1.212 152 A CA 0.416 52.470 52.037 0.028 0.000 0.843 152 A CB 0.401 19.425 19.000 0.040 0.000 0.902 152 A HN 0.789 nan 8.150 nan 0.000 0.477 153 Q N 0.000 119.823 119.800 0.039 0.000 2.315 153 Q HA 0.000 4.341 4.340 0.002 0.000 0.214 153 Q CA 0.000 55.826 55.803 0.039 0.000 1.022 153 Q CB 0.000 28.770 28.738 0.054 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481