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 3kh3_1_G DATA FIRST_RESID 2 DATA SEQUENCE ATKAVCVLKG DGPVQGIINF EQKESNGPVK VWGSIKGLTE GLHGFHVHEF 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.619 177.584 0.058 0.000 1.274 2 A CA 0.000 52.068 52.037 0.051 0.000 0.836 2 A CB 0.000 19.032 19.000 0.054 0.000 0.831 3 T N 2.048 116.639 114.554 0.061 0.000 2.851 3 T HA 0.505 4.855 4.350 0.000 0.000 0.298 3 T C -0.003 174.754 174.700 0.094 0.000 0.977 3 T CA 0.053 62.191 62.100 0.063 0.000 1.126 3 T CB 0.832 69.731 68.868 0.050 0.000 0.916 3 T HN 0.577 nan 8.240 nan 0.000 0.529 4 K N 0.867 121.320 120.400 0.090 0.000 2.435 4 K HA 0.779 5.099 4.320 0.000 0.000 0.251 4 K C -0.823 175.831 176.600 0.090 0.000 0.954 4 K CA -0.956 55.405 56.287 0.123 0.000 0.820 4 K CB 2.609 35.184 32.500 0.125 0.000 1.292 4 K HN 0.704 nan 8.250 nan 0.000 0.436 5 A N 1.036 123.933 122.820 0.127 0.000 2.532 5 A HA 0.862 5.182 4.320 0.000 0.000 0.290 5 A C -1.629 176.051 177.584 0.160 0.000 1.143 5 A CA -0.717 51.366 52.037 0.076 0.000 0.728 5 A CB 2.031 20.985 19.000 -0.078 0.000 1.317 5 A HN 0.393 nan 8.150 nan 0.000 0.414 6 V N -1.103 118.878 119.914 0.113 0.000 3.178 6 V HA 0.691 4.812 4.120 0.000 0.000 0.302 6 V C -1.585 174.572 176.094 0.106 0.000 1.262 6 V CA -0.125 62.241 62.300 0.111 0.000 1.030 6 V CB 1.936 33.763 31.823 0.006 0.000 1.074 6 V HN 1.850 nan 8.190 nan 0.000 0.438 7 C N 4.746 124.111 119.300 0.108 0.000 2.752 7 C HA 0.704 5.164 4.460 0.000 0.000 0.360 7 C C -0.977 174.036 174.990 0.038 0.000 1.081 7 C CA -0.367 58.703 59.018 0.087 0.000 1.272 7 C CB 0.700 28.547 27.740 0.178 0.000 1.754 7 C HN 0.809 nan 8.230 nan 0.000 0.483 8 V N 7.606 127.529 119.914 0.015 0.000 2.353 8 V HA 0.282 4.402 4.120 0.000 0.000 0.264 8 V C 0.317 176.414 176.094 0.006 0.000 1.049 8 V CA -0.016 62.284 62.300 0.001 0.000 0.896 8 V CB 0.871 32.689 31.823 -0.008 0.000 1.025 8 V HN 0.761 nan 8.190 nan 0.000 0.475 9 L N 6.646 127.875 121.223 0.010 0.000 2.360 9 L HA 0.429 4.769 4.340 0.000 0.000 0.276 9 L C 0.396 177.261 176.870 -0.008 0.000 1.121 9 L CA 0.427 55.273 54.840 0.011 0.000 0.845 9 L CB 0.270 42.347 42.059 0.030 0.000 1.143 9 L HN 0.563 nan 8.230 nan 0.000 0.452 10 K N 1.847 122.238 120.400 -0.014 0.000 2.533 10 K HA 0.826 5.147 4.320 0.000 0.000 0.272 10 K C -0.512 176.072 176.600 -0.028 0.000 0.985 10 K CA -0.823 55.451 56.287 -0.021 0.000 0.876 10 K CB 2.721 35.210 32.500 -0.019 0.000 1.452 10 K HN 0.688 nan 8.250 nan 0.000 0.439 11 G N -0.154 108.629 108.800 -0.029 0.000 2.619 11 G HA2 0.111 4.071 3.960 0.000 0.000 0.305 11 G HA3 0.111 4.071 3.960 0.000 0.000 0.305 11 G C -0.447 174.437 174.900 -0.027 0.000 1.330 11 G CA -0.420 44.661 45.100 -0.032 0.000 0.789 11 G HN 0.501 nan 8.290 nan 0.000 0.487 12 D N -0.427 119.957 120.400 -0.026 0.000 2.178 12 D HA 0.024 4.664 4.640 0.000 0.000 0.201 12 D C 1.587 177.877 176.300 -0.018 0.000 0.980 12 D CA 1.674 55.662 54.000 -0.020 0.000 0.842 12 D CB 0.106 40.895 40.800 -0.018 0.000 0.948 12 D HN 0.459 nan 8.370 nan 0.000 0.472 13 G N 0.177 108.965 108.800 -0.020 0.000 2.828 13 G HA2 0.292 4.252 3.960 0.000 0.000 0.244 13 G HA3 0.292 4.252 3.960 0.000 0.000 0.244 13 G C -1.776 173.111 174.900 -0.021 0.000 1.365 13 G CA -0.483 44.607 45.100 -0.018 0.000 1.041 13 G HN -0.087 nan 8.290 nan 0.000 0.560 14 P HA 0.046 nan 4.420 nan 0.000 0.229 14 P C 0.501 177.782 177.300 -0.031 0.000 1.160 14 P CA 0.144 63.231 63.100 -0.022 0.000 0.777 14 P CB 0.050 31.739 31.700 -0.018 0.000 0.814 15 V N 2.709 122.598 119.914 -0.041 0.000 2.529 15 V HA 0.055 4.175 4.120 0.000 0.000 0.292 15 V C 0.636 176.701 176.094 -0.047 0.000 1.028 15 V CA 0.545 62.811 62.300 -0.058 0.000 1.074 15 V CB -0.577 31.199 31.823 -0.079 0.000 0.958 15 V HN 0.343 nan 8.190 nan 0.000 0.481 16 Q N 3.885 123.657 119.800 -0.047 0.000 2.575 16 Q HA 0.864 5.204 4.340 0.000 0.000 0.290 16 Q C -0.505 175.471 176.000 -0.039 0.000 0.963 16 Q CA -0.749 55.032 55.803 -0.036 0.000 0.783 16 Q CB 2.601 31.322 28.738 -0.029 0.000 1.467 16 Q HN 0.846 nan 8.270 nan 0.000 0.402 17 G N 0.197 108.978 108.800 -0.032 0.000 2.349 17 G HA2 0.497 4.458 3.960 0.000 0.000 0.294 17 G HA3 0.497 4.458 3.960 0.000 0.000 0.294 17 G C -1.907 172.973 174.900 -0.034 0.000 1.380 17 G CA -0.833 44.244 45.100 -0.038 0.000 0.811 17 G HN 0.553 nan 8.290 nan 0.000 0.519 18 I N 0.730 121.268 120.570 -0.053 0.000 2.498 18 I HA 0.458 4.628 4.170 0.000 0.000 0.290 18 I C -0.897 175.146 176.117 -0.122 0.000 1.032 18 I CA -0.876 60.382 61.300 -0.071 0.000 1.073 18 I CB 1.969 39.921 38.000 -0.080 0.000 1.251 18 I HN 0.189 nan 8.210 nan 0.000 0.426 19 I N 5.310 125.805 120.570 -0.125 0.000 2.466 19 I HA 0.344 4.514 4.170 0.000 0.000 0.289 19 I C -0.498 175.387 176.117 -0.386 0.000 1.026 19 I CA -0.653 60.501 61.300 -0.244 0.000 1.078 19 I CB 1.730 39.665 38.000 -0.109 0.000 1.249 19 I HN 0.557 nan 8.210 nan 0.000 0.429 20 N N 5.310 123.555 118.700 -0.758 0.000 2.466 20 N HA 0.670 5.410 4.740 0.000 0.000 0.294 20 N C -1.243 173.756 175.510 -0.852 0.000 1.129 20 N CA -0.274 52.247 53.050 -0.882 0.000 0.931 20 N CB 1.472 38.904 38.487 -1.757 0.000 1.193 20 N HN 0.227 nan 8.380 nan 0.000 0.500 21 F N 0.076 119.873 119.950 -0.255 0.000 2.563 21 F HA 0.462 4.989 4.527 0.000 0.000 0.316 21 F C 0.014 175.903 175.800 0.149 0.000 1.076 21 F CA -0.714 57.292 58.000 0.010 0.000 0.921 21 F CB 1.997 41.004 39.000 0.011 0.000 1.209 21 F HN 0.351 nan 8.300 nan 0.000 0.462 22 E N 2.223 122.683 120.200 0.434 0.000 2.378 22 E HA 0.144 4.494 4.350 0.000 0.000 0.282 22 E C -1.735 175.009 176.600 0.239 0.000 0.910 22 E CA -0.527 56.081 56.400 0.346 0.000 0.816 22 E CB 1.299 31.258 29.700 0.431 0.000 1.359 22 E HN 0.717 nan 8.360 nan 0.000 0.397 23 Q N 4.968 124.877 119.800 0.180 0.000 2.400 23 Q HA 0.261 4.601 4.340 0.000 0.000 0.255 23 Q C 0.302 176.358 176.000 0.094 0.000 1.008 23 Q CA -0.381 55.500 55.803 0.130 0.000 0.841 23 Q CB 0.956 29.763 28.738 0.114 0.000 1.220 23 Q HN 0.514 nan 8.270 nan 0.000 0.474 24 K N 2.190 122.637 120.400 0.077 0.000 2.148 24 K HA -0.044 4.276 4.320 0.000 0.000 0.204 24 K C -0.258 176.369 176.600 0.045 0.000 1.050 24 K CA 1.102 57.422 56.287 0.056 0.000 0.942 24 K CB 0.350 32.874 32.500 0.040 0.000 0.724 24 K HN 0.599 nan 8.250 nan 0.000 0.446 25 E N -0.502 119.724 120.200 0.044 0.000 2.292 25 E HA 0.076 4.427 4.350 0.000 0.000 0.272 25 E C 0.294 176.914 176.600 0.033 0.000 0.881 25 E CA -0.244 56.176 56.400 0.033 0.000 0.754 25 E CB 1.995 31.711 29.700 0.026 0.000 1.201 25 E HN -0.004 nan 8.360 nan 0.000 0.425 26 S N 2.323 118.038 115.700 0.026 0.000 2.392 26 S HA -0.273 4.197 4.470 0.000 0.000 0.232 26 S C 1.328 175.938 174.600 0.016 0.000 1.041 26 S CA 1.882 60.095 58.200 0.021 0.000 1.026 26 S CB -0.368 62.839 63.200 0.013 0.000 0.845 26 S HN 0.701 nan 8.310 nan 0.000 0.465 27 N N 2.409 121.117 118.700 0.013 0.000 2.336 27 N HA 0.197 4.937 4.740 0.000 0.000 0.189 27 N C 0.569 176.090 175.510 0.018 0.000 1.113 27 N CA 0.546 53.600 53.050 0.007 0.000 0.858 27 N CB -0.359 38.129 38.487 0.002 0.000 0.970 27 N HN 0.503 nan 8.380 nan 0.000 0.471 28 G N 0.849 109.668 108.800 0.031 0.000 2.613 28 G HA2 0.550 4.510 3.960 0.000 0.000 0.303 28 G HA3 0.550 4.510 3.960 0.000 0.000 0.303 28 G C -2.781 172.153 174.900 0.057 0.000 1.312 28 G CA -1.320 43.803 45.100 0.039 0.000 1.036 28 G HN 0.079 nan 8.290 nan 0.000 0.513 29 P HA 0.355 nan 4.420 nan 0.000 0.276 29 P C -0.775 176.586 177.300 0.102 0.000 1.244 29 P CA -0.384 62.764 63.100 0.079 0.000 0.801 29 P CB 1.710 33.450 31.700 0.066 0.000 1.006 30 V N 2.543 122.536 119.914 0.133 0.000 2.347 30 V HA 0.230 4.350 4.120 0.000 0.000 0.280 30 V C 0.701 176.908 176.094 0.189 0.000 1.021 30 V CA -0.613 61.796 62.300 0.181 0.000 0.847 30 V CB 0.799 32.761 31.823 0.233 0.000 0.990 30 V HN 0.435 nan 8.190 nan 0.000 0.444 31 K N 3.498 124.017 120.400 0.197 0.000 2.322 31 K HA 0.534 4.854 4.320 0.000 0.000 0.283 31 K C -0.829 175.939 176.600 0.280 0.000 1.042 31 K CA -0.298 56.113 56.287 0.206 0.000 0.958 31 K CB 1.576 34.169 32.500 0.155 0.000 0.984 31 K HN 0.458 nan 8.250 nan 0.000 0.473 32 V N 4.251 124.286 119.914 0.202 0.000 2.444 32 V HA 0.503 4.623 4.120 0.000 0.000 0.294 32 V C -0.841 175.363 176.094 0.183 0.000 1.022 32 V CA -0.802 61.503 62.300 0.009 0.000 0.850 32 V CB 0.504 32.272 31.823 -0.091 0.000 0.992 32 V HN 0.947 nan 8.190 nan 0.000 0.426 33 W N 3.705 124.894 121.300 -0.186 0.000 3.074 33 W HA 0.932 5.592 4.660 0.000 0.000 0.332 33 W C -0.183 176.268 176.519 -0.114 0.000 1.253 33 W CA -0.073 57.203 57.345 -0.116 0.000 1.180 33 W CB 1.347 30.764 29.460 -0.071 0.000 1.445 33 W HN 1.011 nan 8.180 nan 0.000 0.573 34 G N 0.331 109.081 108.800 -0.083 0.000 2.351 34 G HA2 0.422 4.382 3.960 0.000 0.000 0.279 34 G HA3 0.422 4.382 3.960 0.000 0.000 0.279 34 G C -1.668 173.194 174.900 -0.062 0.000 1.297 34 G CA -0.305 44.685 45.100 -0.182 0.000 0.886 34 G HN 1.095 nan 8.290 nan 0.000 0.493 35 S N -0.398 115.253 115.700 -0.081 0.000 2.736 35 S HA 0.677 5.148 4.470 0.000 0.000 0.285 35 S C -0.596 173.959 174.600 -0.074 0.000 1.163 35 S CA -0.623 57.540 58.200 -0.061 0.000 1.025 35 S CB 0.292 63.476 63.200 -0.027 0.000 1.030 35 S HN 0.632 nan 8.310 nan 0.000 0.486 36 I N 4.938 125.451 120.570 -0.095 0.000 2.437 36 I HA 0.554 4.725 4.170 0.000 0.000 0.298 36 I C -0.015 176.054 176.117 -0.081 0.000 0.984 36 I CA -0.756 60.489 61.300 -0.093 0.000 1.214 36 I CB 1.815 39.738 38.000 -0.129 0.000 1.365 36 I HN 0.604 nan 8.210 nan 0.000 0.469 37 K N 2.248 122.606 120.400 -0.070 0.000 2.466 37 K HA 0.797 5.117 4.320 0.000 0.000 0.260 37 K C 0.303 176.866 176.600 -0.061 0.000 1.011 37 K CA -0.620 55.632 56.287 -0.058 0.000 0.871 37 K CB 1.825 34.302 32.500 -0.039 0.000 1.404 37 K HN 0.713 nan 8.250 nan 0.000 0.450 38 G N 0.136 108.908 108.800 -0.047 0.000 2.136 38 G HA2 -0.221 3.739 3.960 0.000 0.000 0.242 38 G HA3 -0.221 3.739 3.960 0.000 0.000 0.242 38 G C -0.393 174.474 174.900 -0.055 0.000 0.989 38 G CA 0.233 45.308 45.100 -0.042 0.000 0.682 38 G HN 0.342 nan 8.290 nan 0.000 0.522 39 L N 1.354 122.533 121.223 -0.073 0.000 2.334 39 L HA 0.558 4.898 4.340 0.000 0.000 0.277 39 L C 1.537 178.426 176.870 0.032 0.000 1.075 39 L CA -0.133 54.638 54.840 -0.115 0.000 0.804 39 L CB 1.371 43.289 42.059 -0.235 0.000 1.174 39 L HN 0.352 nan 8.230 nan 0.000 0.438 40 T N 0.267 114.904 114.554 0.139 0.000 2.928 40 T HA 0.022 4.372 4.350 0.000 0.000 0.305 40 T C 0.177 175.021 174.700 0.239 0.000 1.035 40 T CA -0.546 61.669 62.100 0.192 0.000 1.145 40 T CB 0.577 69.559 68.868 0.190 0.000 0.963 40 T HN 0.671 nan 8.240 nan 0.000 0.545 41 E N 2.354 122.618 120.200 0.107 0.000 2.452 41 E HA 0.406 4.756 4.350 0.000 0.000 0.261 41 E C 0.805 177.424 176.600 0.031 0.000 0.987 41 E CA 0.765 57.207 56.400 0.070 0.000 0.926 41 E CB -0.442 29.277 29.700 0.033 0.000 0.934 41 E HN 1.167 nan 8.360 nan 0.000 0.452 42 G N 2.519 111.329 108.800 0.017 0.000 2.342 42 G HA2 -0.157 3.803 3.960 0.000 0.000 0.220 42 G HA3 -0.157 3.803 3.960 0.000 0.000 0.220 42 G C -1.077 173.764 174.900 -0.097 0.000 1.243 42 G CA -0.514 44.556 45.100 -0.051 0.000 1.083 42 G HN 0.553 nan 8.290 nan 0.000 0.500 43 L N 1.588 122.716 121.223 -0.159 0.000 2.397 43 L HA 0.593 4.933 4.340 0.000 0.000 0.271 43 L C 0.414 177.082 176.870 -0.337 0.000 1.148 43 L CA -0.196 54.560 54.840 -0.139 0.000 0.825 43 L CB 0.935 42.952 42.059 -0.070 0.000 1.117 43 L HN 0.582 nan 8.230 nan 0.000 0.456 44 H N 1.300 120.383 119.070 0.021 0.000 2.759 44 H HA 0.305 4.861 4.556 0.000 0.000 0.354 44 H C -0.082 175.287 175.328 0.069 0.000 1.074 44 H CA -0.718 55.363 56.048 0.055 0.000 1.226 44 H CB 1.883 31.667 29.762 0.037 0.000 1.648 44 H HN 0.732 nan 8.280 nan 0.000 0.529 45 G N 1.255 110.195 108.800 0.233 0.000 2.491 45 G HA2 0.232 4.193 3.960 0.000 0.000 0.238 45 G HA3 0.232 4.193 3.960 0.000 0.000 0.238 45 G C -1.029 173.878 174.900 0.012 0.000 1.277 45 G CA 0.161 45.312 45.100 0.085 0.000 0.851 45 G HN 0.371 nan 8.290 nan 0.000 0.573 46 F N 2.166 121.661 119.950 -0.757 0.000 3.051 46 F HA 0.413 4.940 4.527 0.000 0.000 0.363 46 F C -0.803 174.646 175.800 -0.585 0.000 1.257 46 F CA -0.984 56.751 58.000 -0.442 0.000 1.126 46 F CB 0.802 39.704 39.000 -0.165 0.000 1.476 46 F HN 0.635 nan 8.300 nan 0.000 0.576 47 H N 2.564 121.555 119.070 -0.132 0.000 2.895 47 H HA 0.689 5.245 4.556 0.000 0.000 0.373 47 H C -1.219 174.026 175.328 -0.138 0.000 1.174 47 H CA -1.335 54.583 56.048 -0.216 0.000 1.144 47 H CB 2.164 31.664 29.762 -0.437 0.000 1.793 47 H HN 0.169 nan 8.280 nan 0.000 0.551 48 V N 3.171 123.085 119.914 -0.000 0.000 2.385 48 V HA 0.107 4.227 4.120 0.000 0.000 0.269 48 V C 0.213 176.339 176.094 0.053 0.000 1.043 48 V CA -0.333 61.988 62.300 0.035 0.000 0.906 48 V CB -0.004 31.833 31.823 0.023 0.000 0.995 48 V HN 0.738 nan 8.190 nan 0.000 0.467 49 H N 2.678 121.716 119.070 -0.053 0.000 2.499 49 H HA 0.218 4.774 4.556 0.000 0.000 0.352 49 H C 0.892 176.132 175.328 -0.146 0.000 1.237 49 H CA -0.378 55.641 56.048 -0.049 0.000 1.343 49 H CB 2.048 31.803 29.762 -0.012 0.000 1.578 49 H HN 0.716 nan 8.280 nan 0.000 0.577 50 E N 1.279 121.402 120.200 -0.129 0.000 2.031 50 E HA -0.112 4.238 4.350 0.000 0.000 0.193 50 E C -0.407 175.894 176.600 -0.497 0.000 0.994 50 E CA 1.074 57.207 56.400 -0.444 0.000 0.800 50 E CB 0.208 29.398 29.700 -0.850 0.000 0.752 50 E HN 0.240 nan 8.360 nan 0.000 0.447 51 F N -0.555 119.395 119.950 0.001 0.000 2.421 51 F HA 0.393 4.920 4.527 0.000 0.000 0.337 51 F C 1.074 176.846 175.800 -0.045 0.000 1.105 51 F CA -0.732 57.249 58.000 -0.031 0.000 1.049 51 F CB 1.634 40.632 39.000 -0.003 0.000 1.139 51 F HN -0.077 nan 8.300 nan 0.000 0.479 52 G N 1.160 110.038 108.800 0.131 0.000 3.414 52 G HA2 -0.007 3.953 3.960 0.000 0.000 0.258 52 G HA3 -0.007 3.953 3.960 0.000 0.000 0.258 52 G C -0.440 174.486 174.900 0.043 0.000 1.348 52 G CA -0.115 45.010 45.100 0.041 0.000 1.319 52 G HN 0.510 nan 8.290 nan 0.000 0.555 53 D N 0.064 120.511 120.400 0.078 0.000 2.280 53 D HA 0.183 4.823 4.640 0.000 0.000 0.236 53 D C 0.120 176.430 176.300 0.017 0.000 1.082 53 D CA -0.542 53.476 54.000 0.030 0.000 0.834 53 D CB 1.198 42.003 40.800 0.009 0.000 1.100 53 D HN 0.027 nan 8.370 nan 0.000 0.486 54 N N 1.659 120.357 118.700 -0.004 0.000 2.235 54 N HA 0.072 4.812 4.740 0.000 0.000 0.231 54 N C 1.110 176.611 175.510 -0.015 0.000 1.177 54 N CA -0.071 52.973 53.050 -0.011 0.000 0.874 54 N CB 0.629 39.107 38.487 -0.015 0.000 1.097 54 N HN 0.246 nan 8.380 nan 0.000 0.518 55 T N -0.116 114.427 114.554 -0.017 0.000 2.570 55 T HA -0.195 4.156 4.350 0.000 0.000 0.266 55 T C 1.119 175.809 174.700 -0.017 0.000 1.071 55 T CA 1.780 63.868 62.100 -0.021 0.000 1.172 55 T CB -0.243 68.608 68.868 -0.028 0.000 0.864 55 T HN 0.342 nan 8.240 nan 0.000 0.421 56 A N 0.826 123.637 122.820 -0.015 0.000 3.181 56 A HA 0.629 4.949 4.320 0.000 0.000 0.293 56 A C 1.095 178.672 177.584 -0.012 0.000 1.346 56 A CA 0.342 52.371 52.037 -0.012 0.000 1.018 56 A CB -1.005 17.990 19.000 -0.009 0.000 1.093 56 A HN 0.880 nan 8.150 nan 0.000 0.629 57 G N -0.924 107.867 108.800 -0.016 0.000 2.512 57 G HA2 -0.282 3.678 3.960 0.000 0.000 0.240 57 G HA3 -0.282 3.678 3.960 0.000 0.000 0.240 57 G C 0.961 175.844 174.900 -0.028 0.000 1.246 57 G CA -0.135 44.952 45.100 -0.022 0.000 0.919 57 G HN 0.746 nan 8.290 nan 0.000 0.577 58 c N 0.569 119.143 118.600 -0.043 0.000 2.448 58 c HA 0.134 4.704 4.570 0.000 0.000 0.280 58 c C 3.159 177.214 174.090 -0.059 0.000 1.398 58 c CA 1.974 58.260 56.329 -0.071 0.000 1.774 58 c CB -1.543 40.902 42.510 -0.108 0.000 1.888 58 c HN 0.852 nan 8.230 nan 0.000 0.519 59 T N 1.119 115.657 114.554 -0.026 0.000 2.803 59 T HA -0.148 4.202 4.350 0.000 0.000 0.269 59 T C 1.874 176.599 174.700 0.041 0.000 1.052 59 T CA 1.875 63.980 62.100 0.008 0.000 1.136 59 T CB -0.312 68.564 68.868 0.014 0.000 0.864 59 T HN 0.612 nan 8.240 nan 0.000 0.467 60 S N 1.734 117.453 115.700 0.031 0.000 2.442 60 S HA 0.008 4.478 4.470 0.000 0.000 0.236 60 S C 2.487 177.167 174.600 0.133 0.000 1.007 60 S CA 0.694 58.925 58.200 0.052 0.000 0.965 60 S CB -0.481 62.728 63.200 0.015 0.000 0.773 60 S HN 0.630 nan 8.310 nan 0.000 0.504 61 A N 1.279 124.167 122.820 0.114 0.000 2.125 61 A HA 0.372 4.692 4.320 0.000 0.000 0.219 61 A C 1.537 179.303 177.584 0.303 0.000 1.156 61 A CA 1.078 53.217 52.037 0.169 0.000 0.671 61 A CB -1.231 17.766 19.000 -0.005 0.000 0.794 61 A HN 0.897 nan 8.150 nan 0.000 0.459 62 G N -1.048 107.943 108.800 0.318 0.000 2.598 62 G HA2 -0.182 3.778 3.960 0.000 0.000 0.244 62 G HA3 -0.182 3.778 3.960 0.000 0.000 0.244 62 G C -2.400 172.692 174.900 0.320 0.000 1.302 62 G CA -0.104 45.199 45.100 0.339 0.000 0.903 62 G HN 0.553 nan 8.290 nan 0.000 0.575 63 P HA 0.276 nan 4.420 nan 0.000 0.293 63 P C -0.150 177.099 177.300 -0.085 0.000 1.304 63 P CA -0.564 62.587 63.100 0.085 0.000 0.767 63 P CB 0.341 32.021 31.700 -0.033 0.000 1.247 64 H N -0.772 118.027 119.070 -0.451 0.000 3.001 64 H HA -0.028 4.528 4.556 0.000 0.000 0.334 64 H C -0.006 175.130 175.328 -0.319 0.000 1.034 64 H CA -0.306 55.440 56.048 -0.503 0.000 1.420 64 H CB -0.033 29.511 29.762 -0.363 0.000 1.405 64 H HN 0.280 nan 8.280 nan 0.000 0.593 65 F N 4.152 123.950 119.950 -0.254 0.000 2.557 65 F HA -0.023 4.504 4.527 0.000 0.000 0.384 65 F C 0.217 175.892 175.800 -0.209 0.000 1.057 65 F CA -0.434 57.431 58.000 -0.226 0.000 1.169 65 F CB -0.111 38.788 39.000 -0.169 0.000 1.070 65 F HN 0.465 nan 8.300 nan 0.000 0.554 66 N N 8.118 126.518 118.700 -0.500 0.000 2.697 66 N HA 0.299 5.039 4.740 0.000 0.000 0.253 66 N C -2.210 173.042 175.510 -0.429 0.000 1.604 66 N CA -1.426 51.323 53.050 -0.501 0.000 0.772 66 N CB 0.665 38.851 38.487 -0.502 0.000 1.267 66 N HN 0.273 nan 8.380 nan 0.000 0.510 67 P HA 0.043 nan 4.420 nan 0.000 0.227 67 P C 0.834 178.021 177.300 -0.189 0.000 1.161 67 P CA 0.525 63.430 63.100 -0.324 0.000 0.788 67 P CB 0.655 32.142 31.700 -0.355 0.000 0.822 68 L N -0.455 120.642 121.223 -0.210 0.000 2.629 68 L HA 0.151 4.491 4.340 0.000 0.000 0.230 68 L C 0.257 177.083 176.870 -0.074 0.000 1.151 68 L CA -0.049 54.727 54.840 -0.106 0.000 0.924 68 L CB -0.773 41.230 42.059 -0.094 0.000 1.137 68 L HN -0.123 nan 8.230 nan 0.000 0.457 69 S N 0.275 115.922 115.700 -0.089 0.000 3.706 69 S HA -0.191 4.279 4.470 0.000 0.000 0.363 69 S C 0.511 175.103 174.600 -0.015 0.000 0.999 69 S CA 0.735 58.904 58.200 -0.052 0.000 1.143 69 S CB -1.146 62.032 63.200 -0.036 0.000 0.902 69 S HN 0.534 nan 8.310 nan 0.000 0.476 70 R N 0.556 121.066 120.500 0.018 0.000 2.705 70 R HA 0.524 4.864 4.340 0.000 0.000 0.246 70 R C 0.197 176.571 176.300 0.122 0.000 1.142 70 R CA -0.975 55.152 56.100 0.044 0.000 1.114 70 R CB 0.546 30.852 30.300 0.009 0.000 1.256 70 R HN 0.050 nan 8.270 nan 0.000 0.536 71 K N 0.768 121.177 120.400 0.015 0.000 2.098 71 K HA 0.123 4.443 4.320 0.000 0.000 0.257 71 K C -0.217 176.155 176.600 -0.380 0.000 0.999 71 K CA -0.496 55.764 56.287 -0.044 0.000 0.924 71 K CB 0.838 33.304 32.500 -0.057 0.000 1.028 71 K HN 0.500 nan 8.250 nan 0.000 0.466 72 H N -0.636 118.055 119.070 -0.632 0.000 2.852 72 H HA 0.314 4.870 4.556 0.000 0.000 0.362 72 H C 0.186 175.264 175.328 -0.417 0.000 1.122 72 H CA 1.416 56.933 56.048 -0.884 0.000 1.419 72 H CB 0.577 30.033 29.762 -0.511 0.000 1.401 72 H HN 0.743 nan 8.280 nan 0.000 0.609 73 G N 0.974 109.113 108.800 -1.102 0.000 2.488 73 G HA2 0.455 4.415 3.960 0.000 0.000 0.301 73 G HA3 0.455 4.415 3.960 0.000 0.000 0.301 73 G C -0.571 174.000 174.900 -0.547 0.000 1.339 73 G CA -0.466 44.262 45.100 -0.619 0.000 0.803 73 G HN 0.863 nan 8.290 nan 0.000 0.482 74 G N -0.497 108.156 108.800 -0.245 0.000 2.507 74 G HA2 0.552 4.512 3.960 0.000 0.000 0.271 74 G HA3 0.552 4.512 3.960 0.000 0.000 0.271 74 G C -0.827 174.023 174.900 -0.083 0.000 1.189 74 G CA -0.770 44.262 45.100 -0.113 0.000 0.859 74 G HN 0.369 nan 8.290 nan 0.000 0.542 75 P HA -0.090 nan 4.420 nan 0.000 0.217 75 P C 1.303 178.599 177.300 -0.005 0.000 1.150 75 P CA 1.214 64.314 63.100 0.001 0.000 0.832 75 P CB 0.287 32.013 31.700 0.043 0.000 0.787 76 K N -0.585 119.812 120.400 -0.005 0.000 2.217 76 K HA -0.021 4.299 4.320 0.000 0.000 0.202 76 K C 0.475 177.063 176.600 -0.020 0.000 1.051 76 K CA 0.453 56.737 56.287 -0.005 0.000 0.952 76 K CB -0.509 31.990 32.500 -0.001 0.000 0.736 76 K HN 0.211 nan 8.250 nan 0.000 0.453 77 D N 1.606 121.982 120.400 -0.040 0.000 2.472 77 D HA -0.074 4.566 4.640 0.000 0.000 0.237 77 D C 1.024 177.293 176.300 -0.051 0.000 1.141 77 D CA 0.390 54.358 54.000 -0.054 0.000 0.875 77 D CB 1.172 41.919 40.800 -0.087 0.000 1.192 77 D HN 0.210 nan 8.370 nan 0.000 0.450 78 E N 1.641 121.816 120.200 -0.041 0.000 2.028 78 E HA -0.209 4.141 4.350 0.000 0.000 0.190 78 E C 0.227 176.796 176.600 -0.052 0.000 0.984 78 E CA 0.543 56.922 56.400 -0.035 0.000 0.800 78 E CB 0.162 29.848 29.700 -0.023 0.000 0.758 78 E HN 0.279 nan 8.360 nan 0.000 0.448 79 E N 1.380 121.543 120.200 -0.063 0.000 1.795 79 E HA 0.002 4.352 4.350 0.000 0.000 0.261 79 E C -0.878 175.640 176.600 -0.136 0.000 1.238 79 E CA 0.050 56.401 56.400 -0.082 0.000 1.001 79 E CB -0.147 29.510 29.700 -0.072 0.000 1.065 79 E HN 0.250 nan 8.360 nan 0.000 0.418 80 R N 1.821 122.236 120.500 -0.142 0.000 2.817 80 R HA 0.479 4.819 4.340 0.000 0.000 0.268 80 R C -0.729 175.485 176.300 -0.144 0.000 1.027 80 R CA -0.974 54.995 56.100 -0.218 0.000 0.928 80 R CB 0.746 30.943 30.300 -0.170 0.000 1.228 80 R HN 0.316 nan 8.270 nan 0.000 0.469 81 H N -0.222 118.781 119.070 -0.112 0.000 2.629 81 H HA 0.075 4.631 4.556 0.000 0.000 0.357 81 H C 1.107 176.345 175.328 -0.150 0.000 1.121 81 H CA -0.687 55.293 56.048 -0.113 0.000 1.406 81 H CB 1.648 31.404 29.762 -0.009 0.000 1.456 81 H HN 0.273 nan 8.280 nan 0.000 0.579 82 V N 2.693 122.519 119.914 -0.147 0.000 2.380 82 V HA -0.232 3.889 4.120 0.000 0.000 0.251 82 V C 2.243 178.310 176.094 -0.045 0.000 1.063 82 V CA 2.350 64.504 62.300 -0.245 0.000 1.055 82 V CB -0.649 30.812 31.823 -0.604 0.000 0.657 82 V HN 1.070 nan 8.190 nan 0.000 0.455 83 G N -0.963 107.858 108.800 0.035 0.000 2.920 83 G HA2 -0.047 3.913 3.960 0.000 0.000 0.208 83 G HA3 -0.047 3.913 3.960 0.000 0.000 0.208 83 G C 0.168 175.132 174.900 0.106 0.000 1.159 83 G CA -0.124 45.049 45.100 0.121 0.000 0.784 83 G HN 0.435 nan 8.290 nan 0.000 0.535 84 D N 0.906 121.389 120.400 0.139 0.000 2.416 84 D HA 0.169 4.809 4.640 0.000 0.000 0.240 84 D C 1.162 177.552 176.300 0.149 0.000 1.250 84 D CA 0.001 54.124 54.000 0.204 0.000 0.967 84 D CB 1.129 41.962 40.800 0.054 0.000 1.059 84 D HN 0.115 nan 8.370 nan 0.000 0.512 85 L N 1.384 122.699 121.223 0.153 0.000 2.611 85 L HA 0.185 4.525 4.340 0.000 0.000 0.229 85 L C 1.597 178.563 176.870 0.160 0.000 1.137 85 L CA -0.091 54.817 54.840 0.113 0.000 0.901 85 L CB -0.295 41.786 42.059 0.036 0.000 1.098 85 L HN 0.550 nan 8.230 nan 0.000 0.456 86 G N 0.756 109.662 108.800 0.177 0.000 2.514 86 G HA2 -0.267 3.693 3.960 0.000 0.000 0.265 86 G HA3 -0.267 3.693 3.960 0.000 0.000 0.265 86 G C -0.138 174.841 174.900 0.131 0.000 1.150 86 G CA -0.338 44.858 45.100 0.161 0.000 0.959 86 G HN 0.288 nan 8.290 nan 0.000 0.556 87 N N 0.056 118.827 118.700 0.118 0.000 2.404 87 N HA 0.654 5.394 4.740 0.000 0.000 0.297 87 N C -0.143 175.387 175.510 0.033 0.000 1.163 87 N CA 0.326 53.427 53.050 0.085 0.000 0.864 87 N CB 2.068 40.591 38.487 0.061 0.000 1.247 87 N HN 1.330 nan 8.380 nan 0.000 0.510 88 V N -1.713 118.184 119.914 -0.030 0.000 2.680 88 V HA 0.661 4.781 4.120 0.000 0.000 0.309 88 V C -0.033 176.041 176.094 -0.033 0.000 1.052 88 V CA -0.585 61.632 62.300 -0.138 0.000 0.908 88 V CB 1.571 33.142 31.823 -0.420 0.000 1.001 88 V HN 0.507 nan 8.190 nan 0.000 0.431 89 T N 3.838 118.370 114.554 -0.037 0.000 2.767 89 T HA 0.752 5.102 4.350 0.000 0.000 0.284 89 T C 0.122 174.831 174.700 0.015 0.000 0.973 89 T CA 0.148 62.249 62.100 0.002 0.000 0.996 89 T CB 1.261 70.124 68.868 -0.008 0.000 0.927 89 T HN 1.340 nan 8.240 nan 0.000 0.456 90 A N 3.651 126.512 122.820 0.068 0.000 2.292 90 A HA 0.633 4.953 4.320 0.000 0.000 0.319 90 A C 0.061 177.668 177.584 0.038 0.000 1.206 90 A CA -0.935 51.142 52.037 0.065 0.000 0.835 90 A CB 0.397 19.488 19.000 0.151 0.000 1.164 90 A HN 0.840 nan 8.150 nan 0.000 0.505 91 D N 2.408 122.818 120.400 0.018 0.000 2.340 91 D HA 0.223 4.863 4.640 0.000 0.000 0.251 91 D C 0.818 177.126 176.300 0.014 0.000 1.080 91 D CA -0.653 53.354 54.000 0.012 0.000 0.971 91 D CB 0.668 41.470 40.800 0.003 0.000 1.137 91 D HN 0.314 nan 8.370 nan 0.000 0.475 92 K N 1.555 121.961 120.400 0.011 0.000 2.091 92 K HA -0.294 4.026 4.320 0.000 0.000 0.225 92 K C 0.855 177.461 176.600 0.011 0.000 1.028 92 K CA 2.535 58.828 56.287 0.010 0.000 0.965 92 K CB -1.516 30.988 32.500 0.006 0.000 0.786 92 K HN 0.707 nan 8.250 nan 0.000 0.459 93 D N -0.471 119.933 120.400 0.006 0.000 2.323 93 D HA 0.266 4.906 4.640 0.000 0.000 0.239 93 D C 0.923 177.223 176.300 0.001 0.000 1.129 93 D CA 0.662 54.664 54.000 0.003 0.000 0.865 93 D CB 0.043 40.843 40.800 0.000 0.000 0.913 93 D HN 0.543 nan 8.370 nan 0.000 0.517 94 G N -0.574 108.229 108.800 0.006 0.000 2.157 94 G HA2 -0.263 3.697 3.960 0.000 0.000 0.248 94 G HA3 -0.263 3.697 3.960 0.000 0.000 0.248 94 G C 0.114 175.006 174.900 -0.014 0.000 0.979 94 G CA 0.039 45.141 45.100 0.002 0.000 0.650 94 G HN 0.355 nan 8.290 nan 0.000 0.529 95 V N 0.995 120.902 119.914 -0.012 0.000 2.370 95 V HA 0.734 4.854 4.120 0.000 0.000 0.279 95 V C 0.588 176.665 176.094 -0.028 0.000 1.029 95 V CA -0.049 62.237 62.300 -0.024 0.000 0.870 95 V CB 1.464 33.277 31.823 -0.017 0.000 0.984 95 V HN 1.128 nan 8.190 nan 0.000 0.451 96 A N 3.682 126.471 122.820 -0.051 0.000 2.277 96 A HA 0.505 4.825 4.320 0.000 0.000 0.318 96 A C -0.217 177.320 177.584 -0.079 0.000 1.339 96 A CA -0.576 51.421 52.037 -0.067 0.000 0.875 96 A CB 0.109 19.048 19.000 -0.102 0.000 1.158 96 A HN 0.739 nan 8.150 nan 0.000 0.514 97 D N 2.934 123.303 120.400 -0.052 0.000 2.483 97 D HA 0.211 4.851 4.640 0.000 0.000 0.220 97 D C 0.149 176.424 176.300 -0.042 0.000 1.173 97 D CA 0.363 54.343 54.000 -0.033 0.000 0.964 97 D CB 0.972 41.767 40.800 -0.007 0.000 1.046 97 D HN 0.246 nan 8.370 nan 0.000 0.517 98 V N 1.844 121.712 119.914 -0.075 0.000 2.585 98 V HA 0.125 4.245 4.120 0.000 0.000 0.296 98 V C 0.883 176.990 176.094 0.023 0.000 1.035 98 V CA 0.229 62.471 62.300 -0.097 0.000 1.084 98 V CB 1.191 32.893 31.823 -0.202 0.000 0.953 98 V HN 0.434 nan 8.190 nan 0.000 0.483 99 S N 6.231 121.948 115.700 0.027 0.000 2.385 99 S HA 0.535 5.005 4.470 0.000 0.000 0.191 99 S C -0.854 173.785 174.600 0.066 0.000 1.196 99 S CA -0.580 57.669 58.200 0.080 0.000 1.178 99 S CB -0.051 63.180 63.200 0.052 0.000 1.258 99 S HN 0.529 nan 8.310 nan 0.000 0.430 100 I N 2.431 123.059 120.570 0.097 0.000 2.707 100 I HA 0.572 4.742 4.170 0.000 0.000 0.309 100 I C 0.024 176.203 176.117 0.103 0.000 1.001 100 I CA -0.799 60.561 61.300 0.101 0.000 1.129 100 I CB 2.073 40.161 38.000 0.147 0.000 1.308 100 I HN 0.550 nan 8.210 nan 0.000 0.466 101 E N 2.935 123.188 120.200 0.089 0.000 2.260 101 E HA 0.367 4.717 4.350 0.000 0.000 0.266 101 E C -1.910 174.744 176.600 0.090 0.000 0.887 101 E CA -0.509 55.945 56.400 0.089 0.000 0.777 101 E CB 2.117 31.854 29.700 0.061 0.000 1.205 101 E HN 0.582 nan 8.360 nan 0.000 0.414 102 D N 1.441 121.906 120.400 0.108 0.000 2.671 102 D HA 0.372 5.012 4.640 0.000 0.000 0.232 102 D C -0.428 175.934 176.300 0.104 0.000 1.114 102 D CA -0.454 53.608 54.000 0.104 0.000 0.858 102 D CB 2.061 42.934 40.800 0.121 0.000 1.544 102 D HN 0.229 nan 8.370 nan 0.000 0.471 103 S N 0.633 116.386 115.700 0.090 0.000 2.526 103 S HA 0.080 4.550 4.470 0.000 0.000 0.220 103 S C 1.497 176.163 174.600 0.110 0.000 1.017 103 S CA -0.236 58.017 58.200 0.088 0.000 0.930 103 S CB 0.615 63.854 63.200 0.065 0.000 0.856 103 S HN 0.377 nan 8.310 nan 0.000 0.497 104 V N 2.993 122.974 119.914 0.111 0.000 2.379 104 V HA 0.130 4.250 4.120 0.000 0.000 0.243 104 V C 1.213 177.425 176.094 0.196 0.000 1.035 104 V CA 0.651 63.033 62.300 0.136 0.000 1.035 104 V CB -0.562 31.288 31.823 0.045 0.000 0.673 104 V HN 0.576 nan 8.190 nan 0.000 0.457 105 I N -1.055 119.604 120.570 0.149 0.000 3.060 105 I HA 0.443 4.613 4.170 0.000 0.000 0.285 105 I C 0.124 176.358 176.117 0.194 0.000 1.190 105 I CA 0.588 61.992 61.300 0.175 0.000 1.363 105 I CB 0.717 38.815 38.000 0.164 0.000 1.396 105 I HN 0.133 nan 8.210 nan 0.000 0.607 106 S N 2.818 118.627 115.700 0.182 0.000 2.570 106 S HA 0.508 4.978 4.470 0.000 0.000 0.270 106 S C -0.155 174.487 174.600 0.070 0.000 1.149 106 S CA -0.884 57.395 58.200 0.132 0.000 0.837 106 S CB 1.514 64.790 63.200 0.127 0.000 1.124 106 S HN 0.702 nan 8.310 nan 0.000 0.465 107 L N 2.656 123.906 121.223 0.046 0.000 2.685 107 L HA 0.354 4.694 4.340 0.000 0.000 0.233 107 L C 0.018 176.892 176.870 0.006 0.000 1.173 107 L CA -0.052 54.787 54.840 -0.002 0.000 0.961 107 L CB -0.207 41.859 42.059 0.012 0.000 1.217 107 L HN 0.655 nan 8.230 nan 0.000 0.478 108 S N -1.672 114.043 115.700 0.025 0.000 2.548 108 S HA 0.766 5.236 4.470 0.000 0.000 0.278 108 S C -0.233 174.384 174.600 0.028 0.000 1.150 108 S CA -0.199 58.013 58.200 0.020 0.000 0.907 108 S CB 2.185 65.394 63.200 0.015 0.000 1.108 108 S HN 0.377 nan 8.310 nan 0.000 0.459 109 G N 2.688 111.504 108.800 0.027 0.000 2.484 109 G HA2 -0.202 3.758 3.960 0.000 0.000 0.225 109 G HA3 -0.202 3.758 3.960 0.000 0.000 0.225 109 G C 0.147 175.088 174.900 0.068 0.000 1.250 109 G CA 0.689 45.805 45.100 0.026 0.000 0.926 109 G HN 0.946 nan 8.290 nan 0.000 0.581 110 D N -0.832 119.605 120.400 0.061 0.000 2.116 110 D HA -0.086 4.554 4.640 0.000 0.000 0.193 110 D C 1.862 178.356 176.300 0.324 0.000 0.998 110 D CA 1.958 56.046 54.000 0.146 0.000 0.836 110 D CB -0.140 40.721 40.800 0.101 0.000 0.951 110 D HN 0.574 nan 8.370 nan 0.000 0.449 111 H N -1.159 117.980 119.070 0.115 0.000 2.533 111 H HA 0.140 4.696 4.556 0.000 0.000 0.271 111 H C 0.310 175.783 175.328 0.241 0.000 1.000 111 H CA -0.846 55.313 56.048 0.186 0.000 1.149 111 H CB 0.006 29.826 29.762 0.097 0.000 1.375 111 H HN 0.155 nan 8.280 nan 0.000 0.582 112 C N 2.723 122.170 119.300 0.246 0.000 2.601 112 C HA -0.021 4.439 4.460 0.000 0.000 0.405 112 C C 2.124 177.087 174.990 -0.045 0.000 1.441 112 C CA -0.270 58.796 59.018 0.080 0.000 1.555 112 C CB -1.780 25.977 27.740 0.028 0.000 2.450 112 C HN 0.638 nan 8.230 nan 0.000 0.614 113 I N 4.661 125.169 120.570 -0.103 0.000 3.578 113 I HA 0.287 4.457 4.170 0.000 0.000 0.295 113 I C 0.726 176.656 176.117 -0.312 0.000 1.280 113 I CA 0.121 61.256 61.300 -0.275 0.000 1.347 113 I CB -0.322 37.547 38.000 -0.218 0.000 1.051 113 I HN 0.489 nan 8.210 nan 0.000 0.460 114 I N 3.397 123.825 120.570 -0.237 0.000 2.618 114 I HA 0.171 4.341 4.170 0.000 0.000 0.284 114 I C 1.468 177.479 176.117 -0.175 0.000 1.146 114 I CA 1.235 62.409 61.300 -0.210 0.000 1.425 114 I CB 0.502 38.415 38.000 -0.144 0.000 1.383 114 I HN 0.543 nan 8.210 nan 0.000 0.562 115 G N 4.954 113.660 108.800 -0.156 0.000 2.176 115 G HA2 -0.224 3.736 3.960 0.000 0.000 0.253 115 G HA3 -0.224 3.736 3.960 0.000 0.000 0.253 115 G C 0.313 175.139 174.900 -0.123 0.000 0.979 115 G CA -0.346 44.686 45.100 -0.113 0.000 0.641 115 G HN 0.599 nan 8.290 nan 0.000 0.530 116 R N -0.433 119.955 120.500 -0.187 0.000 2.875 116 R HA 0.685 5.025 4.340 0.000 0.000 0.251 116 R C -0.526 175.695 176.300 -0.131 0.000 1.123 116 R CA -0.461 55.524 56.100 -0.192 0.000 1.064 116 R CB 0.871 30.948 30.300 -0.372 0.000 1.205 116 R HN 0.099 nan 8.270 nan 0.000 0.503 117 T N 1.830 116.337 114.554 -0.078 0.000 2.767 117 T HA 0.272 4.622 4.350 0.000 0.000 0.284 117 T C -0.611 174.080 174.700 -0.014 0.000 0.973 117 T CA -0.523 61.555 62.100 -0.037 0.000 0.996 117 T CB 0.836 69.692 68.868 -0.019 0.000 0.927 117 T HN 0.137 nan 8.240 nan 0.000 0.456 118 L N 5.003 126.220 121.223 -0.011 0.000 2.357 118 L HA 0.722 5.063 4.340 0.000 0.000 0.273 118 L C -0.968 175.906 176.870 0.007 0.000 1.080 118 L CA -0.152 54.689 54.840 0.002 0.000 0.803 118 L CB 1.099 43.190 42.059 0.053 0.000 1.174 118 L HN 0.431 nan 8.230 nan 0.000 0.443 119 V N 5.274 125.207 119.914 0.032 0.000 2.655 119 V HA 0.367 4.488 4.120 0.000 0.000 0.301 119 V C -0.700 175.539 176.094 0.242 0.000 1.082 119 V CA -0.698 61.640 62.300 0.063 0.000 0.899 119 V CB 1.878 33.663 31.823 -0.064 0.000 1.014 119 V HN 0.589 nan 8.190 nan 0.000 0.429 120 V N 5.084 125.125 119.914 0.211 0.000 2.617 120 V HA 0.616 4.736 4.120 0.000 0.000 0.298 120 V C -0.438 175.749 176.094 0.156 0.000 1.048 120 V CA -0.112 62.361 62.300 0.287 0.000 0.964 120 V CB 1.618 33.537 31.823 0.159 0.000 1.004 120 V HN 0.893 nan 8.190 nan 0.000 0.466 121 H N 3.155 122.324 119.070 0.165 0.000 2.670 121 H HA 0.308 4.864 4.556 0.000 0.000 0.361 121 H C 0.466 175.952 175.328 0.263 0.000 1.169 121 H CA -0.129 56.040 56.048 0.203 0.000 1.198 121 H CB 2.350 32.271 29.762 0.265 0.000 1.700 121 H HN 0.867 nan 8.280 nan 0.000 0.542 122 E N 1.904 122.285 120.200 0.302 0.000 2.012 122 E HA -0.116 4.234 4.350 0.000 0.000 0.197 122 E C -0.207 176.572 176.600 0.298 0.000 1.007 122 E CA 1.261 57.817 56.400 0.261 0.000 0.816 122 E CB 0.313 30.111 29.700 0.162 0.000 0.762 122 E HN 0.441 nan 8.360 nan 0.000 0.451 123 K N -0.327 120.205 120.400 0.220 0.000 2.419 123 K HA 0.531 4.852 4.320 0.000 0.000 0.246 123 K C -0.525 176.123 176.600 0.081 0.000 1.037 123 K CA -0.466 55.877 56.287 0.093 0.000 0.982 123 K CB 1.149 33.699 32.500 0.084 0.000 1.283 123 K HN 0.133 nan 8.250 nan 0.000 0.500 124 A N 1.013 123.836 122.820 0.005 0.000 2.340 124 A HA 0.096 4.416 4.320 0.000 0.000 0.268 124 A C -0.593 177.043 177.584 0.087 0.000 1.100 124 A CA -0.305 51.747 52.037 0.025 0.000 0.803 124 A CB 0.328 19.316 19.000 -0.019 0.000 1.043 124 A HN 0.664 nan 8.150 nan 0.000 0.488 125 D N 1.066 121.545 120.400 0.131 0.000 2.343 125 D HA 0.150 4.790 4.640 0.000 0.000 0.255 125 D C 0.465 176.852 176.300 0.146 0.000 1.187 125 D CA -0.073 54.042 54.000 0.193 0.000 0.875 125 D CB 0.949 41.960 40.800 0.352 0.000 1.136 125 D HN 0.523 nan 8.370 nan 0.000 0.469 126 D N 4.033 124.506 120.400 0.122 0.000 2.363 126 D HA -0.094 4.546 4.640 0.000 0.000 0.226 126 D C 1.100 177.454 176.300 0.090 0.000 1.020 126 D CA -0.029 54.021 54.000 0.084 0.000 0.892 126 D CB -0.512 40.321 40.800 0.055 0.000 0.900 126 D HN 0.565 nan 8.370 nan 0.000 0.531 127 L N -1.379 119.929 121.223 0.140 0.000 4.001 127 L HA -0.254 4.086 4.340 0.000 0.000 0.413 127 L C 1.437 178.313 176.870 0.011 0.000 1.185 127 L CA 0.214 55.091 54.840 0.062 0.000 0.963 127 L CB -2.179 39.894 42.059 0.023 0.000 1.976 127 L HN 0.447 nan 8.230 nan 0.000 0.939 128 G N -0.613 108.255 108.800 0.112 0.000 2.184 128 G HA2 -0.336 3.625 3.960 0.000 0.000 0.264 128 G HA3 -0.336 3.625 3.960 0.000 0.000 0.264 128 G C 0.672 175.583 174.900 0.020 0.000 0.975 128 G CA 0.652 45.793 45.100 0.069 0.000 0.642 128 G HN 0.512 nan 8.290 nan 0.000 0.536 129 K N 0.733 121.144 120.400 0.018 0.000 2.520 129 K HA 0.321 4.641 4.320 0.000 0.000 0.205 129 K C 2.135 178.741 176.600 0.010 0.000 1.035 129 K CA 0.347 56.638 56.287 0.006 0.000 1.188 129 K CB 0.386 32.888 32.500 0.003 0.000 0.894 129 K HN 0.308 nan 8.250 nan 0.000 0.497 130 G N 0.631 109.440 108.800 0.015 0.000 2.464 130 G HA2 -0.020 3.940 3.960 0.000 0.000 0.217 130 G HA3 -0.020 3.940 3.960 0.000 0.000 0.217 130 G C 1.131 176.034 174.900 0.005 0.000 1.138 130 G CA 0.667 45.775 45.100 0.012 0.000 0.793 130 G HN 0.431 nan 8.290 nan 0.000 0.539 131 G N 0.396 109.197 108.800 0.002 0.000 2.299 131 G HA2 -0.336 3.624 3.960 0.000 0.000 0.237 131 G HA3 -0.336 3.624 3.960 0.000 0.000 0.237 131 G C 0.619 175.517 174.900 -0.003 0.000 1.027 131 G CA 0.619 45.719 45.100 -0.001 0.000 0.619 131 G HN 1.031 nan 8.290 nan 0.000 0.513 132 N N 1.061 119.760 118.700 -0.003 0.000 2.379 132 N HA 0.450 5.191 4.740 0.000 0.000 0.260 132 N C 1.082 176.587 175.510 -0.009 0.000 1.254 132 N CA 0.461 53.508 53.050 -0.005 0.000 0.958 132 N CB 0.687 39.172 38.487 -0.004 0.000 1.208 132 N HN 0.290 nan 8.380 nan 0.000 0.532 133 E N -0.062 120.131 120.200 -0.011 0.000 2.051 133 E HA -0.257 4.093 4.350 0.000 0.000 0.192 133 E C 1.373 177.958 176.600 -0.024 0.000 0.991 133 E CA 1.579 57.970 56.400 -0.014 0.000 0.799 133 E CB -0.265 29.428 29.700 -0.012 0.000 0.748 133 E HN 0.730 nan 8.360 nan 0.000 0.449 134 E N -0.159 120.024 120.200 -0.028 0.000 2.153 134 E HA -0.118 4.232 4.350 0.000 0.000 0.194 134 E C 1.937 178.494 176.600 -0.073 0.000 0.988 134 E CA 1.170 57.541 56.400 -0.047 0.000 0.811 134 E CB -0.541 29.138 29.700 -0.035 0.000 0.746 134 E HN 0.230 nan 8.360 nan 0.000 0.466 135 S N -1.297 114.376 115.700 -0.045 0.000 2.419 135 S HA -0.129 4.341 4.470 0.000 0.000 0.233 135 S C 1.756 176.345 174.600 -0.019 0.000 1.016 135 S CA 1.642 59.821 58.200 -0.034 0.000 0.974 135 S CB -0.407 62.794 63.200 0.002 0.000 0.786 135 S HN 0.338 nan 8.310 nan 0.000 0.492 136 T N 1.023 115.562 114.554 -0.025 0.000 3.118 136 T HA 0.140 4.491 4.350 0.000 0.000 0.260 136 T C 1.424 176.109 174.700 -0.026 0.000 1.139 136 T CA 0.704 62.796 62.100 -0.013 0.000 1.085 136 T CB 0.049 68.907 68.868 -0.016 0.000 0.934 136 T HN 0.451 nan 8.240 nan 0.000 0.518 137 K N 0.121 120.456 120.400 -0.110 0.000 2.378 137 K HA 0.084 4.404 4.320 0.000 0.000 0.222 137 K C 2.439 178.738 176.600 -0.501 0.000 1.178 137 K CA 0.832 57.022 56.287 -0.161 0.000 0.827 137 K CB 0.047 32.468 32.500 -0.131 0.000 1.412 137 K HN 0.199 nan 8.250 nan 0.000 0.443 138 T N -2.373 111.864 114.554 -0.528 0.000 3.044 138 T HA 0.189 4.540 4.350 0.000 0.000 0.250 138 T C 1.337 175.571 174.700 -0.776 0.000 1.081 138 T CA 0.670 62.357 62.100 -0.689 0.000 1.040 138 T CB 0.667 69.380 68.868 -0.258 0.000 0.962 138 T HN 0.426 nan 8.240 nan 0.000 0.506 139 G N 2.208 110.599 108.800 -0.682 0.000 2.159 139 G HA2 -0.345 3.615 3.960 0.000 0.000 0.256 139 G HA3 -0.345 3.615 3.960 0.000 0.000 0.256 139 G C 0.389 175.240 174.900 -0.082 0.000 0.977 139 G CA 0.147 45.051 45.100 -0.326 0.000 0.652 139 G HN 0.715 nan 8.290 nan 0.000 0.531 140 N N -1.775 116.872 118.700 -0.089 0.000 2.714 140 N HA -0.263 4.477 4.740 0.000 0.000 0.250 140 N C 1.455 176.992 175.510 0.045 0.000 1.117 140 N CA 0.990 54.035 53.050 -0.008 0.000 0.719 140 N CB -0.894 37.596 38.487 0.005 0.000 1.081 140 N HN 1.407 nan 8.380 nan 0.000 0.557 141 A N 0.106 122.962 122.820 0.060 0.000 2.238 141 A HA 0.502 4.822 4.320 0.000 0.000 0.208 141 A C 1.567 179.315 177.584 0.274 0.000 1.177 141 A CA 1.293 53.416 52.037 0.144 0.000 0.804 141 A CB -0.211 18.861 19.000 0.121 0.000 0.823 141 A HN 0.920 nan 8.150 nan 0.000 0.482 142 G N -0.332 108.614 108.800 0.243 0.000 2.584 142 G HA2 -0.066 3.894 3.960 0.000 0.000 0.229 142 G HA3 -0.066 3.894 3.960 0.000 0.000 0.229 142 G C 0.376 175.457 174.900 0.302 0.000 1.320 142 G CA 0.205 45.443 45.100 0.229 0.000 0.891 142 G HN 1.706 nan 8.290 nan 0.000 0.573 143 S N -0.455 115.341 115.700 0.160 0.000 2.596 143 S HA 0.556 5.026 4.470 0.000 0.000 0.260 143 S C 0.468 175.009 174.600 -0.098 0.000 1.336 143 S CA 0.431 58.665 58.200 0.056 0.000 0.993 143 S CB 0.906 64.125 63.200 0.033 0.000 0.923 143 S HN 0.827 nan 8.310 nan 0.000 0.567 144 R N 1.198 121.592 120.500 -0.176 0.000 2.215 144 R HA 0.369 4.709 4.340 0.000 0.000 0.337 144 R C 0.567 176.767 176.300 -0.166 0.000 1.010 144 R CA -0.312 55.595 56.100 -0.321 0.000 0.871 144 R CB 0.468 30.597 30.300 -0.285 0.000 1.134 144 R HN 0.625 nan 8.270 nan 0.000 0.477 145 L N 1.364 122.503 121.223 -0.140 0.000 2.068 145 L HA 0.148 4.488 4.340 0.000 0.000 0.204 145 L C 0.849 177.676 176.870 -0.072 0.000 1.076 145 L CA 0.851 55.645 54.840 -0.076 0.000 0.753 145 L CB 0.014 42.035 42.059 -0.064 0.000 0.910 145 L HN 0.582 nan 8.230 nan 0.000 0.439 146 A N -1.252 121.524 122.820 -0.073 0.000 2.549 146 A HA 0.598 4.919 4.320 0.000 0.000 0.297 146 A C -1.059 176.499 177.584 -0.042 0.000 1.061 146 A CA -0.598 51.409 52.037 -0.052 0.000 0.690 146 A CB 1.378 20.355 19.000 -0.040 0.000 1.287 146 A HN 0.336 nan 8.150 nan 0.000 0.402 147 c N -0.599 117.978 118.600 -0.039 0.000 3.318 147 c HA 1.059 5.630 4.570 0.000 0.000 0.322 147 c C 0.063 174.141 174.090 -0.019 0.000 1.398 147 c CA -0.037 56.272 56.329 -0.034 0.000 1.339 147 c CB 1.241 43.702 42.510 -0.082 0.000 1.668 147 c HN 2.387 nan 8.230 nan 0.000 0.462 148 G N 0.019 108.812 108.800 -0.011 0.000 2.703 148 G HA2 0.600 4.560 3.960 0.000 0.000 0.294 148 G HA3 0.600 4.560 3.960 0.000 0.000 0.294 148 G C -1.616 173.277 174.900 -0.011 0.000 1.451 148 G CA -0.470 44.627 45.100 -0.007 0.000 0.869 148 G HN 1.273 nan 8.290 nan 0.000 0.516 149 V N 1.670 121.573 119.914 -0.019 0.000 2.614 149 V HA 0.263 4.383 4.120 0.000 0.000 0.291 149 V C 0.673 176.741 176.094 -0.043 0.000 1.049 149 V CA -0.236 62.043 62.300 -0.034 0.000 1.038 149 V CB 1.188 32.992 31.823 -0.032 0.000 0.980 149 V HN 0.542 nan 8.190 nan 0.000 0.481 150 I N 4.287 124.805 120.570 -0.086 0.000 2.396 150 I HA 0.443 4.613 4.170 0.000 0.000 0.289 150 I C 0.923 176.963 176.117 -0.130 0.000 1.056 150 I CA 0.565 61.782 61.300 -0.138 0.000 1.365 150 I CB 0.790 38.604 38.000 -0.309 0.000 1.407 150 I HN 0.750 nan 8.210 nan 0.000 0.509 151 G N 6.627 115.374 108.800 -0.089 0.000 2.498 151 G HA2 0.657 4.617 3.960 0.000 0.000 0.312 151 G HA3 0.657 4.617 3.960 0.000 0.000 0.312 151 G C -0.562 174.306 174.900 -0.053 0.000 1.230 151 G CA -0.783 44.279 45.100 -0.063 0.000 0.968 151 G HN 0.462 nan 8.290 nan 0.000 0.481 152 I N 1.222 121.767 120.570 -0.041 0.000 2.556 152 I HA 0.359 4.529 4.170 0.000 0.000 0.284 152 I C 0.856 176.971 176.117 -0.004 0.000 1.114 152 I CA 0.003 61.289 61.300 -0.023 0.000 1.418 152 I CB 1.167 39.156 38.000 -0.019 0.000 1.394 152 I HN 0.499 nan 8.210 nan 0.000 0.552 153 A N 6.282 129.109 122.820 0.012 0.000 2.354 153 A HA 0.481 4.801 4.320 0.000 0.000 0.321 153 A C -0.326 177.277 177.584 0.031 0.000 1.125 153 A CA -0.581 51.470 52.037 0.023 0.000 0.799 153 A CB 1.454 20.474 19.000 0.033 0.000 1.293 153 A HN 0.737 nan 8.150 nan 0.000 0.452 154 Q N 0.000 119.819 119.800 0.031 0.000 2.315 154 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 154 Q CA 0.000 55.824 55.803 0.035 0.000 1.022 154 Q CB 0.000 28.756 28.738 0.029 0.000 1.108 154 Q HN 0.000 nan 8.270 nan 0.000 0.481