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_A 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 0.052 0.000 0.836 2 A CB 0.000 19.027 19.000 0.044 0.000 0.831 3 T N 1.162 115.752 114.554 0.061 0.000 2.869 3 T HA 0.515 4.865 4.350 0.000 0.000 0.295 3 T C -0.057 174.698 174.700 0.092 0.000 0.987 3 T CA 0.076 62.213 62.100 0.062 0.000 1.109 3 T CB 1.192 70.089 68.868 0.049 0.000 0.932 3 T HN 0.477 nan 8.240 nan 0.000 0.518 4 K N 0.826 121.278 120.400 0.087 0.000 2.426 4 K HA 0.776 5.096 4.320 0.000 0.000 0.251 4 K C -0.827 175.824 176.600 0.085 0.000 0.941 4 K CA -0.937 55.421 56.287 0.118 0.000 0.808 4 K CB 2.566 35.138 32.500 0.121 0.000 1.265 4 K HN 0.709 nan 8.250 nan 0.000 0.432 5 A N 1.139 124.033 122.820 0.122 0.000 2.532 5 A HA 0.858 5.178 4.320 0.000 0.000 0.290 5 A C -1.620 176.056 177.584 0.154 0.000 1.143 5 A CA -0.728 51.352 52.037 0.071 0.000 0.728 5 A CB 2.046 20.998 19.000 -0.079 0.000 1.317 5 A HN 0.399 nan 8.150 nan 0.000 0.414 6 V N -1.002 118.975 119.914 0.105 0.000 3.178 6 V HA 0.680 4.801 4.120 0.000 0.000 0.302 6 V C -1.575 174.577 176.094 0.096 0.000 1.262 6 V CA -0.171 62.190 62.300 0.102 0.000 1.030 6 V CB 1.901 33.725 31.823 0.001 0.000 1.074 6 V HN 1.812 nan 8.190 nan 0.000 0.438 7 C N 4.974 124.336 119.300 0.102 0.000 2.642 7 C HA 0.716 5.176 4.460 0.000 0.000 0.344 7 C C -0.930 174.082 174.990 0.036 0.000 1.110 7 C CA -0.360 58.708 59.018 0.083 0.000 1.298 7 C CB 0.773 28.616 27.740 0.173 0.000 1.827 7 C HN 0.805 nan 8.230 nan 0.000 0.467 8 V N 7.651 127.573 119.914 0.014 0.000 2.353 8 V HA 0.286 4.406 4.120 0.000 0.000 0.264 8 V C 0.287 176.384 176.094 0.005 0.000 1.049 8 V CA -0.026 62.274 62.300 -0.000 0.000 0.896 8 V CB 0.841 32.659 31.823 -0.009 0.000 1.025 8 V HN 0.756 nan 8.190 nan 0.000 0.475 9 L N 6.543 127.771 121.223 0.009 0.000 2.360 9 L HA 0.452 4.792 4.340 0.000 0.000 0.276 9 L C 0.377 177.242 176.870 -0.009 0.000 1.121 9 L CA 0.368 55.214 54.840 0.010 0.000 0.845 9 L CB 0.355 42.430 42.059 0.028 0.000 1.143 9 L HN 0.562 nan 8.230 nan 0.000 0.452 10 K N 1.794 122.185 120.400 -0.015 0.000 2.533 10 K HA 0.825 5.145 4.320 0.000 0.000 0.272 10 K C -0.541 176.042 176.600 -0.028 0.000 0.985 10 K CA -0.823 55.452 56.287 -0.021 0.000 0.876 10 K CB 2.729 35.218 32.500 -0.019 0.000 1.452 10 K HN 0.692 nan 8.250 nan 0.000 0.439 11 G N -0.147 108.636 108.800 -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 -0.477 174.407 174.900 -0.027 0.000 1.330 11 G CA -0.424 44.657 45.100 -0.032 0.000 0.789 11 G HN 0.499 nan 8.290 nan 0.000 0.487 12 D N -0.434 119.950 120.400 -0.026 0.000 2.178 12 D HA 0.035 4.675 4.640 0.000 0.000 0.201 12 D C 1.581 177.871 176.300 -0.018 0.000 0.980 12 D CA 1.643 55.631 54.000 -0.020 0.000 0.842 12 D CB 0.122 40.912 40.800 -0.018 0.000 0.948 12 D HN 0.465 nan 8.370 nan 0.000 0.472 13 G N 0.194 108.981 108.800 -0.020 0.000 2.857 13 G HA2 0.297 4.257 3.960 0.000 0.000 0.217 13 G HA3 0.297 4.257 3.960 0.000 0.000 0.217 13 G C -1.781 173.106 174.900 -0.021 0.000 1.357 13 G CA -0.491 44.599 45.100 -0.018 0.000 1.033 13 G HN -0.091 nan 8.290 nan 0.000 0.571 14 P HA 0.056 nan 4.420 nan 0.000 0.233 14 P C 0.457 177.738 177.300 -0.031 0.000 1.167 14 P CA 0.127 63.214 63.100 -0.022 0.000 0.770 14 P CB 0.070 31.760 31.700 -0.018 0.000 0.837 15 V N 2.703 122.593 119.914 -0.041 0.000 2.529 15 V HA 0.076 4.196 4.120 0.000 0.000 0.292 15 V C 0.604 176.670 176.094 -0.047 0.000 1.028 15 V CA 0.497 62.763 62.300 -0.057 0.000 1.074 15 V CB -0.480 31.296 31.823 -0.078 0.000 0.958 15 V HN 0.340 nan 8.190 nan 0.000 0.481 16 Q N 3.829 123.601 119.800 -0.047 0.000 2.522 16 Q HA 0.845 5.185 4.340 0.000 0.000 0.285 16 Q C -0.546 175.430 176.000 -0.039 0.000 0.982 16 Q CA -0.762 55.019 55.803 -0.037 0.000 0.805 16 Q CB 2.561 31.282 28.738 -0.029 0.000 1.457 16 Q HN 0.862 nan 8.270 nan 0.000 0.394 17 G N 0.327 109.108 108.800 -0.032 0.000 2.349 17 G HA2 0.500 4.460 3.960 0.000 0.000 0.294 17 G HA3 0.500 4.460 3.960 0.000 0.000 0.294 17 G C -1.904 172.976 174.900 -0.033 0.000 1.380 17 G CA -0.821 44.256 45.100 -0.037 0.000 0.811 17 G HN 0.553 nan 8.290 nan 0.000 0.519 18 I N 0.731 121.270 120.570 -0.052 0.000 2.498 18 I HA 0.464 4.634 4.170 0.000 0.000 0.290 18 I C -0.907 175.138 176.117 -0.120 0.000 1.032 18 I CA -0.886 60.372 61.300 -0.070 0.000 1.073 18 I CB 1.961 39.914 38.000 -0.079 0.000 1.251 18 I HN 0.191 nan 8.210 nan 0.000 0.426 19 I N 5.303 125.797 120.570 -0.126 0.000 2.466 19 I HA 0.343 4.513 4.170 0.000 0.000 0.289 19 I C -0.515 175.379 176.117 -0.373 0.000 1.026 19 I CA -0.670 60.486 61.300 -0.240 0.000 1.078 19 I CB 1.770 39.709 38.000 -0.103 0.000 1.249 19 I HN 0.552 nan 8.210 nan 0.000 0.429 20 N N 5.253 123.510 118.700 -0.739 0.000 2.466 20 N HA 0.667 5.407 4.740 0.000 0.000 0.294 20 N C -1.252 173.764 175.510 -0.822 0.000 1.129 20 N CA -0.276 52.255 53.050 -0.864 0.000 0.931 20 N CB 1.490 38.924 38.487 -1.754 0.000 1.193 20 N HN 0.226 nan 8.380 nan 0.000 0.500 21 F N 0.142 119.940 119.950 -0.254 0.000 2.546 21 F HA 0.456 4.983 4.527 0.000 0.000 0.320 21 F C 0.043 175.924 175.800 0.135 0.000 1.076 21 F CA -0.714 57.288 58.000 0.004 0.000 0.928 21 F CB 1.967 40.973 39.000 0.009 0.000 1.189 21 F HN 0.347 nan 8.300 nan 0.000 0.465 22 E N 2.287 122.740 120.200 0.422 0.000 2.334 22 E HA 0.157 4.507 4.350 0.000 0.000 0.280 22 E C -1.734 175.008 176.600 0.237 0.000 0.899 22 E CA -0.548 56.055 56.400 0.339 0.000 0.813 22 E CB 1.359 31.313 29.700 0.424 0.000 1.318 22 E HN 0.721 nan 8.360 nan 0.000 0.399 23 Q N 5.024 124.930 119.800 0.178 0.000 2.394 23 Q HA 0.262 4.602 4.340 0.000 0.000 0.259 23 Q C 0.303 176.360 176.000 0.094 0.000 1.021 23 Q CA -0.391 55.489 55.803 0.128 0.000 0.805 23 Q CB 0.975 29.780 28.738 0.113 0.000 1.226 23 Q HN 0.519 nan 8.270 nan 0.000 0.476 24 K N 2.151 122.598 120.400 0.078 0.000 2.097 24 K HA -0.049 4.271 4.320 0.000 0.000 0.205 24 K C -0.239 176.388 176.600 0.045 0.000 1.050 24 K CA 1.137 57.458 56.287 0.056 0.000 0.938 24 K CB 0.341 32.866 32.500 0.041 0.000 0.718 24 K HN 0.599 nan 8.250 nan 0.000 0.442 25 E N -0.495 119.732 120.200 0.044 0.000 2.292 25 E HA 0.080 4.431 4.350 0.000 0.000 0.272 25 E C 0.310 176.930 176.600 0.033 0.000 0.881 25 E CA -0.242 56.178 56.400 0.033 0.000 0.754 25 E CB 2.007 31.722 29.700 0.026 0.000 1.201 25 E HN 0.004 nan 8.360 nan 0.000 0.425 26 S N 2.260 117.975 115.700 0.026 0.000 2.392 26 S HA -0.265 4.205 4.470 0.000 0.000 0.232 26 S C 1.322 175.932 174.600 0.016 0.000 1.041 26 S CA 1.817 60.030 58.200 0.021 0.000 1.026 26 S CB -0.365 62.843 63.200 0.013 0.000 0.845 26 S HN 0.698 nan 8.310 nan 0.000 0.465 27 N N 2.419 121.127 118.700 0.013 0.000 2.398 27 N HA 0.188 4.928 4.740 0.000 0.000 0.188 27 N C 0.573 176.093 175.510 0.018 0.000 1.122 27 N CA 0.553 53.607 53.050 0.006 0.000 0.866 27 N CB -0.332 38.156 38.487 0.001 0.000 0.970 27 N HN 0.502 nan 8.380 nan 0.000 0.462 28 G N 0.861 109.679 108.800 0.030 0.000 2.705 28 G HA2 0.551 4.511 3.960 0.000 0.000 0.299 28 G HA3 0.551 4.511 3.960 0.000 0.000 0.299 28 G C -2.786 172.147 174.900 0.056 0.000 1.315 28 G CA -1.308 43.815 45.100 0.039 0.000 1.045 28 G HN 0.079 nan 8.290 nan 0.000 0.517 29 P HA 0.370 nan 4.420 nan 0.000 0.276 29 P C -0.809 176.552 177.300 0.101 0.000 1.252 29 P CA -0.404 62.743 63.100 0.078 0.000 0.802 29 P CB 1.737 33.476 31.700 0.065 0.000 1.035 30 V N 2.403 122.395 119.914 0.131 0.000 2.357 30 V HA 0.229 4.349 4.120 0.000 0.000 0.284 30 V C 0.676 176.881 176.094 0.185 0.000 1.018 30 V CA -0.621 61.786 62.300 0.179 0.000 0.841 30 V CB 0.820 32.781 31.823 0.231 0.000 0.991 30 V HN 0.434 nan 8.190 nan 0.000 0.437 31 K N 3.526 124.041 120.400 0.192 0.000 2.322 31 K HA 0.521 4.841 4.320 0.000 0.000 0.283 31 K C -0.809 175.953 176.600 0.269 0.000 1.042 31 K CA -0.286 56.120 56.287 0.198 0.000 0.958 31 K CB 1.549 34.138 32.500 0.148 0.000 0.984 31 K HN 0.459 nan 8.250 nan 0.000 0.473 32 V N 4.288 124.317 119.914 0.191 0.000 2.409 32 V HA 0.501 4.621 4.120 0.000 0.000 0.291 32 V C -0.802 175.402 176.094 0.183 0.000 1.020 32 V CA -0.808 61.498 62.300 0.010 0.000 0.848 32 V CB 0.440 32.212 31.823 -0.086 0.000 0.990 32 V HN 0.943 nan 8.190 nan 0.000 0.430 33 W N 3.689 124.877 121.300 -0.186 0.000 3.074 33 W HA 0.932 5.592 4.660 -0.000 0.000 0.332 33 W C -0.181 176.270 176.519 -0.113 0.000 1.253 33 W CA -0.069 57.206 57.345 -0.115 0.000 1.180 33 W CB 1.366 30.783 29.460 -0.072 0.000 1.445 33 W HN 1.003 nan 8.180 nan 0.000 0.573 34 G N 0.345 109.129 108.800 -0.027 0.000 2.351 34 G HA2 0.424 4.384 3.960 0.000 0.000 0.279 34 G HA3 0.424 4.384 3.960 0.000 0.000 0.279 34 G C -1.686 173.187 174.900 -0.046 0.000 1.297 34 G CA -0.305 44.706 45.100 -0.149 0.000 0.886 34 G HN 1.069 nan 8.290 nan 0.000 0.493 35 S N -0.459 115.198 115.700 -0.071 0.000 2.736 35 S HA 0.690 5.160 4.470 0.000 0.000 0.285 35 S C -0.651 173.906 174.600 -0.071 0.000 1.163 35 S CA -0.625 57.542 58.200 -0.055 0.000 1.025 35 S CB 0.393 63.579 63.200 -0.023 0.000 1.030 35 S HN 0.629 nan 8.310 nan 0.000 0.486 36 I N 4.920 125.435 120.570 -0.091 0.000 2.460 36 I HA 0.556 4.727 4.170 0.000 0.000 0.298 36 I C -0.053 176.015 176.117 -0.081 0.000 0.989 36 I CA -0.774 60.471 61.300 -0.091 0.000 1.173 36 I CB 1.882 39.805 38.000 -0.128 0.000 1.338 36 I HN 0.608 nan 8.210 nan 0.000 0.456 37 K N 2.279 122.637 120.400 -0.069 0.000 2.439 37 K HA 0.798 5.118 4.320 0.000 0.000 0.260 37 K C 0.318 176.882 176.600 -0.061 0.000 1.032 37 K CA -0.629 55.624 56.287 -0.057 0.000 0.882 37 K CB 1.812 34.289 32.500 -0.038 0.000 1.420 37 K HN 0.712 nan 8.250 nan 0.000 0.455 38 G N 0.164 108.936 108.800 -0.047 0.000 2.136 38 G HA2 -0.222 3.738 3.960 0.000 0.000 0.242 38 G HA3 -0.222 3.738 3.960 0.000 0.000 0.242 38 G C -0.412 174.454 174.900 -0.055 0.000 0.989 38 G CA 0.251 45.326 45.100 -0.042 0.000 0.682 38 G HN 0.338 nan 8.290 nan 0.000 0.522 39 L N 1.304 122.484 121.223 -0.072 0.000 2.334 39 L HA 0.564 4.905 4.340 0.000 0.000 0.277 39 L C 1.516 178.406 176.870 0.033 0.000 1.075 39 L CA -0.181 54.592 54.840 -0.111 0.000 0.804 39 L CB 1.420 43.340 42.059 -0.231 0.000 1.174 39 L HN 0.355 nan 8.230 nan 0.000 0.438 40 T N 0.121 114.757 114.554 0.137 0.000 2.928 40 T HA 0.024 4.374 4.350 0.000 0.000 0.305 40 T C 0.171 175.011 174.700 0.233 0.000 1.035 40 T CA -0.549 61.662 62.100 0.185 0.000 1.145 40 T CB 0.595 69.576 68.868 0.188 0.000 0.963 40 T HN 0.670 nan 8.240 nan 0.000 0.545 41 E N 2.300 122.564 120.200 0.107 0.000 2.452 41 E HA 0.408 4.758 4.350 0.000 0.000 0.261 41 E C 0.800 177.420 176.600 0.034 0.000 0.987 41 E CA 0.767 57.209 56.400 0.070 0.000 0.926 41 E CB -0.473 29.247 29.700 0.034 0.000 0.934 41 E HN 1.164 nan 8.360 nan 0.000 0.452 42 G N 2.557 111.370 108.800 0.022 0.000 2.342 42 G HA2 -0.155 3.805 3.960 0.000 0.000 0.220 42 G HA3 -0.155 3.805 3.960 0.000 0.000 0.220 42 G C -1.071 173.773 174.900 -0.092 0.000 1.243 42 G CA -0.542 44.530 45.100 -0.047 0.000 1.083 42 G HN 0.552 nan 8.290 nan 0.000 0.500 43 L N 1.570 122.699 121.223 -0.156 0.000 2.397 43 L HA 0.582 4.922 4.340 0.000 0.000 0.271 43 L C 0.455 177.117 176.870 -0.347 0.000 1.148 43 L CA -0.150 54.607 54.840 -0.137 0.000 0.825 43 L CB 0.875 42.892 42.059 -0.070 0.000 1.117 43 L HN 0.584 nan 8.230 nan 0.000 0.456 44 H N 1.229 120.312 119.070 0.022 0.000 2.771 44 H HA 0.310 4.866 4.556 0.000 0.000 0.361 44 H C -0.086 175.282 175.328 0.067 0.000 1.108 44 H CA -0.706 55.375 56.048 0.056 0.000 1.201 44 H CB 1.889 31.673 29.762 0.037 0.000 1.681 44 H HN 0.728 nan 8.280 nan 0.000 0.534 45 G N 1.151 110.088 108.800 0.229 0.000 2.491 45 G HA2 0.235 4.195 3.960 0.000 0.000 0.238 45 G HA3 0.235 4.195 3.960 0.000 0.000 0.238 45 G C -1.042 173.865 174.900 0.011 0.000 1.277 45 G CA 0.165 45.311 45.100 0.076 0.000 0.851 45 G HN 0.365 nan 8.290 nan 0.000 0.573 46 F N 2.100 121.606 119.950 -0.740 0.000 3.164 46 F HA 0.408 4.935 4.527 0.000 0.000 0.375 46 F C -0.783 174.681 175.800 -0.561 0.000 1.257 46 F CA -0.992 56.754 58.000 -0.423 0.000 1.171 46 F CB 0.741 39.647 39.000 -0.157 0.000 1.588 46 F HN 0.634 nan 8.300 nan 0.000 0.604 47 H N 2.476 121.473 119.070 -0.122 0.000 2.928 47 H HA 0.712 5.268 4.556 0.000 0.000 0.371 47 H C -1.201 174.044 175.328 -0.138 0.000 1.186 47 H CA -1.358 54.563 56.048 -0.212 0.000 1.134 47 H CB 2.188 31.695 29.762 -0.425 0.000 1.824 47 H HN 0.169 nan 8.280 nan 0.000 0.554 48 V N 2.959 122.875 119.914 0.005 0.000 2.406 48 V HA 0.118 4.238 4.120 0.000 0.000 0.272 48 V C 0.151 176.281 176.094 0.059 0.000 1.043 48 V CA -0.350 61.974 62.300 0.040 0.000 0.915 48 V CB 0.118 31.957 31.823 0.028 0.000 0.988 48 V HN 0.731 nan 8.190 nan 0.000 0.466 49 H N 2.658 121.698 119.070 -0.052 0.000 2.508 49 H HA 0.233 4.789 4.556 0.000 0.000 0.344 49 H C 0.860 176.104 175.328 -0.141 0.000 1.192 49 H CA -0.426 55.593 56.048 -0.047 0.000 1.290 49 H CB 2.155 31.910 29.762 -0.011 0.000 1.571 49 H HN 0.726 nan 8.280 nan 0.000 0.555 50 E N 1.417 121.545 120.200 -0.121 0.000 2.031 50 E HA -0.116 4.234 4.350 0.000 0.000 0.193 50 E C -0.416 175.894 176.600 -0.482 0.000 0.994 50 E CA 1.109 57.252 56.400 -0.429 0.000 0.800 50 E CB 0.219 29.412 29.700 -0.845 0.000 0.752 50 E HN 0.239 nan 8.360 nan 0.000 0.447 51 F N -0.626 119.325 119.950 0.002 0.000 2.421 51 F HA 0.400 4.927 4.527 0.000 0.000 0.337 51 F C 1.067 176.839 175.800 -0.047 0.000 1.105 51 F CA -0.739 57.242 58.000 -0.031 0.000 1.049 51 F CB 1.650 40.648 39.000 -0.003 0.000 1.139 51 F HN -0.090 nan 8.300 nan 0.000 0.479 52 G N 1.127 110.006 108.800 0.132 0.000 3.452 52 G HA2 0.011 3.971 3.960 0.000 0.000 0.258 52 G HA3 0.011 3.971 3.960 0.000 0.000 0.258 52 G C -0.504 174.422 174.900 0.043 0.000 1.305 52 G CA -0.110 45.016 45.100 0.042 0.000 1.514 52 G HN 0.503 nan 8.290 nan 0.000 0.593 53 D N 0.032 120.478 120.400 0.076 0.000 2.280 53 D HA 0.193 4.833 4.640 0.000 0.000 0.236 53 D C 0.137 176.447 176.300 0.017 0.000 1.082 53 D CA -0.575 53.441 54.000 0.028 0.000 0.834 53 D CB 1.273 42.076 40.800 0.005 0.000 1.100 53 D HN 0.026 nan 8.370 nan 0.000 0.486 54 N N 1.610 120.307 118.700 -0.004 0.000 2.200 54 N HA 0.070 4.810 4.740 0.000 0.000 0.224 54 N C 1.118 176.619 175.510 -0.015 0.000 1.179 54 N CA -0.057 52.986 53.050 -0.011 0.000 0.877 54 N CB 0.634 39.112 38.487 -0.015 0.000 1.072 54 N HN 0.250 nan 8.380 nan 0.000 0.519 55 T N -0.083 114.461 114.554 -0.018 0.000 2.536 55 T HA -0.203 4.148 4.350 0.000 0.000 0.263 55 T C 1.130 175.819 174.700 -0.017 0.000 1.115 55 T CA 1.801 63.889 62.100 -0.021 0.000 1.180 55 T CB -0.266 68.585 68.868 -0.029 0.000 0.864 55 T HN 0.343 nan 8.240 nan 0.000 0.419 56 A N 0.837 123.649 122.820 -0.015 0.000 3.181 56 A HA 0.625 4.945 4.320 0.000 0.000 0.293 56 A C 1.108 178.685 177.584 -0.012 0.000 1.346 56 A CA 0.365 52.395 52.037 -0.012 0.000 1.018 56 A CB -1.027 17.968 19.000 -0.009 0.000 1.093 56 A HN 0.891 nan 8.150 nan 0.000 0.629 57 G N -0.956 107.835 108.800 -0.016 0.000 2.512 57 G HA2 -0.281 3.679 3.960 0.000 0.000 0.240 57 G HA3 -0.281 3.679 3.960 0.000 0.000 0.240 57 G C 0.959 175.842 174.900 -0.028 0.000 1.246 57 G CA -0.133 44.954 45.100 -0.022 0.000 0.919 57 G HN 0.730 nan 8.290 nan 0.000 0.577 58 c N 0.609 119.183 118.600 -0.043 0.000 2.448 58 c HA 0.148 4.718 4.570 0.000 0.000 0.280 58 c C 3.145 177.200 174.090 -0.058 0.000 1.398 58 c CA 1.966 58.253 56.329 -0.070 0.000 1.774 58 c CB -1.508 40.938 42.510 -0.108 0.000 1.888 58 c HN 0.843 nan 8.230 nan 0.000 0.519 59 T N 0.976 115.515 114.554 -0.025 0.000 2.833 59 T HA -0.135 4.215 4.350 0.000 0.000 0.269 59 T C 1.859 176.586 174.700 0.043 0.000 1.054 59 T CA 1.772 63.878 62.100 0.010 0.000 1.135 59 T CB -0.274 68.603 68.868 0.015 0.000 0.869 59 T HN 0.608 nan 8.240 nan 0.000 0.466 60 S N 1.714 117.434 115.700 0.032 0.000 2.447 60 S HA 0.043 4.514 4.470 0.000 0.000 0.233 60 S C 2.511 177.190 174.600 0.132 0.000 1.006 60 S CA 0.647 58.879 58.200 0.053 0.000 0.957 60 S CB -0.453 62.756 63.200 0.015 0.000 0.773 60 S HN 0.624 nan 8.310 nan 0.000 0.507 61 A N 1.329 124.217 122.820 0.112 0.000 2.131 61 A HA 0.357 4.677 4.320 0.000 0.000 0.220 61 A C 1.554 179.323 177.584 0.310 0.000 1.158 61 A CA 1.142 53.279 52.037 0.167 0.000 0.665 61 A CB -1.229 17.769 19.000 -0.003 0.000 0.795 61 A HN 0.903 nan 8.150 nan 0.000 0.460 62 G N -1.157 107.837 108.800 0.323 0.000 2.593 62 G HA2 -0.170 3.790 3.960 0.000 0.000 0.237 62 G HA3 -0.170 3.790 3.960 0.000 0.000 0.237 62 G C -2.459 172.627 174.900 0.310 0.000 1.312 62 G CA -0.103 45.201 45.100 0.340 0.000 0.896 62 G HN 0.569 nan 8.290 nan 0.000 0.574 63 P HA 0.295 nan 4.420 nan 0.000 0.297 63 P C -0.213 177.031 177.300 -0.093 0.000 1.307 63 P CA -0.603 62.543 63.100 0.076 0.000 0.773 63 P CB 0.374 32.051 31.700 -0.037 0.000 1.265 64 H N -0.697 118.100 119.070 -0.456 0.000 3.034 64 H HA -0.025 4.532 4.556 0.000 0.000 0.324 64 H C -0.009 175.122 175.328 -0.328 0.000 1.015 64 H CA -0.303 55.438 56.048 -0.511 0.000 1.429 64 H CB -0.034 29.493 29.762 -0.392 0.000 1.429 64 H HN 0.279 nan 8.280 nan 0.000 0.585 65 F N 4.241 124.036 119.950 -0.259 0.000 2.557 65 F HA -0.029 4.498 4.527 0.001 0.000 0.384 65 F C 0.228 175.901 175.800 -0.212 0.000 1.057 65 F CA -0.392 57.471 58.000 -0.229 0.000 1.169 65 F CB -0.097 38.801 39.000 -0.170 0.000 1.070 65 F HN 0.472 nan 8.300 nan 0.000 0.554 66 N N 8.103 126.491 118.700 -0.520 0.000 2.697 66 N HA 0.294 5.034 4.740 0.000 0.000 0.253 66 N C -2.247 173.006 175.510 -0.430 0.000 1.604 66 N CA -1.395 51.353 53.050 -0.504 0.000 0.772 66 N CB 0.672 38.864 38.487 -0.490 0.000 1.267 66 N HN 0.274 nan 8.380 nan 0.000 0.510 67 P HA 0.054 nan 4.420 nan 0.000 0.227 67 P C 0.863 178.047 177.300 -0.192 0.000 1.161 67 P CA 0.489 63.392 63.100 -0.329 0.000 0.788 67 P CB 0.673 32.153 31.700 -0.367 0.000 0.822 68 L N -0.418 120.677 121.223 -0.213 0.000 2.629 68 L HA 0.144 4.484 4.340 0.000 0.000 0.230 68 L C 0.262 177.087 176.870 -0.075 0.000 1.151 68 L CA -0.026 54.749 54.840 -0.108 0.000 0.924 68 L CB -0.793 41.209 42.059 -0.095 0.000 1.137 68 L HN -0.117 nan 8.230 nan 0.000 0.457 69 S N 0.462 116.109 115.700 -0.088 0.000 3.706 69 S HA -0.154 4.316 4.470 0.000 0.000 0.363 69 S C 0.485 175.076 174.600 -0.015 0.000 0.999 69 S CA 0.669 58.838 58.200 -0.052 0.000 1.143 69 S CB -1.230 61.949 63.200 -0.036 0.000 0.902 69 S HN 0.478 nan 8.310 nan 0.000 0.476 70 R N 0.606 121.117 120.500 0.018 0.000 2.810 70 R HA 0.512 4.853 4.340 0.000 0.000 0.245 70 R C 0.350 176.718 176.300 0.113 0.000 1.168 70 R CA -0.893 55.230 56.100 0.039 0.000 1.096 70 R CB 0.543 30.845 30.300 0.003 0.000 1.259 70 R HN 0.115 nan 8.270 nan 0.000 0.518 71 K N 1.018 121.420 120.400 0.005 0.000 2.098 71 K HA 0.147 4.468 4.320 0.000 0.000 0.257 71 K C 0.071 176.438 176.600 -0.387 0.000 0.999 71 K CA -0.555 55.698 56.287 -0.056 0.000 0.924 71 K CB 0.603 33.065 32.500 -0.062 0.000 1.028 71 K HN 0.492 nan 8.250 nan 0.000 0.466 72 H N -0.659 118.038 119.070 -0.623 0.000 2.852 72 H HA 0.317 4.873 4.556 0.000 0.000 0.362 72 H C 0.183 175.260 175.328 -0.418 0.000 1.122 72 H CA 1.406 56.931 56.048 -0.872 0.000 1.419 72 H CB 0.587 30.049 29.762 -0.499 0.000 1.401 72 H HN 0.742 nan 8.280 nan 0.000 0.609 73 G N 0.965 109.135 108.800 -1.049 0.000 2.488 73 G HA2 0.453 4.413 3.960 0.000 0.000 0.301 73 G HA3 0.453 4.413 3.960 0.000 0.000 0.301 73 G C -0.531 174.048 174.900 -0.534 0.000 1.339 73 G CA -0.467 44.272 45.100 -0.601 0.000 0.803 73 G HN 0.867 nan 8.290 nan 0.000 0.482 74 G N -0.515 108.139 108.800 -0.244 0.000 2.537 74 G HA2 0.545 4.505 3.960 0.000 0.000 0.273 74 G HA3 0.545 4.505 3.960 0.000 0.000 0.273 74 G C -0.799 174.049 174.900 -0.086 0.000 1.189 74 G CA -0.677 44.353 45.100 -0.117 0.000 0.881 74 G HN 0.378 nan 8.290 nan 0.000 0.535 75 P HA -0.084 nan 4.420 nan 0.000 0.217 75 P C 1.313 178.609 177.300 -0.006 0.000 1.150 75 P CA 1.231 64.331 63.100 -0.000 0.000 0.832 75 P CB 0.275 32.000 31.700 0.041 0.000 0.787 76 K N -0.570 119.827 120.400 -0.006 0.000 2.148 76 K HA -0.025 4.296 4.320 0.000 0.000 0.204 76 K C 0.506 177.094 176.600 -0.020 0.000 1.050 76 K CA 0.465 56.748 56.287 -0.006 0.000 0.942 76 K CB -0.548 31.951 32.500 -0.002 0.000 0.724 76 K HN 0.207 nan 8.250 nan 0.000 0.446 77 D N 1.548 121.923 120.400 -0.040 0.000 2.472 77 D HA -0.081 4.559 4.640 0.000 0.000 0.237 77 D C 1.037 177.307 176.300 -0.050 0.000 1.141 77 D CA 0.416 54.384 54.000 -0.053 0.000 0.875 77 D CB 1.097 41.846 40.800 -0.086 0.000 1.192 77 D HN 0.214 nan 8.370 nan 0.000 0.450 78 E N 1.487 121.662 120.200 -0.042 0.000 2.028 78 E HA -0.202 4.149 4.350 0.000 0.000 0.190 78 E C 0.224 176.792 176.600 -0.052 0.000 0.984 78 E CA 0.501 56.880 56.400 -0.035 0.000 0.800 78 E CB 0.164 29.850 29.700 -0.024 0.000 0.758 78 E HN 0.282 nan 8.360 nan 0.000 0.448 79 E N 1.395 121.557 120.200 -0.064 0.000 1.795 79 E HA 0.008 4.358 4.350 0.000 0.000 0.261 79 E C -0.879 175.638 176.600 -0.138 0.000 1.238 79 E CA 0.024 56.374 56.400 -0.083 0.000 1.001 79 E CB -0.139 29.517 29.700 -0.073 0.000 1.065 79 E HN 0.246 nan 8.360 nan 0.000 0.418 80 R N 1.786 122.200 120.500 -0.144 0.000 2.817 80 R HA 0.475 4.815 4.340 0.000 0.000 0.268 80 R C -0.749 175.464 176.300 -0.146 0.000 1.027 80 R CA -0.970 54.999 56.100 -0.219 0.000 0.928 80 R CB 0.748 30.947 30.300 -0.169 0.000 1.228 80 R HN 0.312 nan 8.270 nan 0.000 0.469 81 H N -0.175 118.829 119.070 -0.110 0.000 2.629 81 H HA 0.074 4.630 4.556 0.000 0.000 0.357 81 H C 1.114 176.352 175.328 -0.150 0.000 1.121 81 H CA -0.678 55.302 56.048 -0.114 0.000 1.406 81 H CB 1.660 31.416 29.762 -0.011 0.000 1.456 81 H HN 0.276 nan 8.280 nan 0.000 0.579 82 V N 2.737 122.563 119.914 -0.147 0.000 2.380 82 V HA -0.235 3.886 4.120 0.000 0.000 0.251 82 V C 2.224 178.292 176.094 -0.042 0.000 1.063 82 V CA 2.364 64.519 62.300 -0.242 0.000 1.055 82 V CB -0.630 30.832 31.823 -0.601 0.000 0.657 82 V HN 1.069 nan 8.190 nan 0.000 0.455 83 G N -0.974 107.847 108.800 0.034 0.000 2.985 83 G HA2 -0.035 3.926 3.960 0.000 0.000 0.209 83 G HA3 -0.035 3.926 3.960 0.000 0.000 0.209 83 G C 0.132 175.097 174.900 0.107 0.000 1.165 83 G CA -0.147 45.025 45.100 0.120 0.000 0.776 83 G HN 0.432 nan 8.290 nan 0.000 0.541 84 D N 0.948 121.432 120.400 0.140 0.000 2.416 84 D HA 0.166 4.806 4.640 0.000 0.000 0.240 84 D C 1.134 177.522 176.300 0.148 0.000 1.250 84 D CA -0.007 54.115 54.000 0.203 0.000 0.967 84 D CB 1.167 42.000 40.800 0.055 0.000 1.059 84 D HN 0.118 nan 8.370 nan 0.000 0.512 85 L N 1.390 122.703 121.223 0.150 0.000 2.629 85 L HA 0.185 4.525 4.340 0.000 0.000 0.230 85 L C 1.594 178.557 176.870 0.155 0.000 1.151 85 L CA -0.117 54.788 54.840 0.109 0.000 0.924 85 L CB -0.298 41.779 42.059 0.031 0.000 1.137 85 L HN 0.544 nan 8.230 nan 0.000 0.457 86 G N 0.738 109.641 108.800 0.171 0.000 2.514 86 G HA2 -0.269 3.691 3.960 0.000 0.000 0.265 86 G HA3 -0.269 3.691 3.960 0.000 0.000 0.265 86 G C -0.135 174.842 174.900 0.128 0.000 1.150 86 G CA -0.334 44.859 45.100 0.154 0.000 0.959 86 G HN 0.292 nan 8.290 nan 0.000 0.556 87 N N 0.016 118.785 118.700 0.115 0.000 2.404 87 N HA 0.656 5.397 4.740 0.000 0.000 0.297 87 N C -0.192 175.342 175.510 0.039 0.000 1.163 87 N CA 0.329 53.431 53.050 0.086 0.000 0.864 87 N CB 2.063 40.586 38.487 0.061 0.000 1.247 87 N HN 1.347 nan 8.380 nan 0.000 0.510 88 V N -1.741 118.161 119.914 -0.020 0.000 2.735 88 V HA 0.650 4.770 4.120 0.000 0.000 0.310 88 V C -0.072 176.007 176.094 -0.026 0.000 1.061 88 V CA -0.594 61.630 62.300 -0.126 0.000 0.913 88 V CB 1.535 33.118 31.823 -0.400 0.000 1.005 88 V HN 0.504 nan 8.190 nan 0.000 0.428 89 T N 3.988 118.524 114.554 -0.031 0.000 2.767 89 T HA 0.756 5.106 4.350 0.000 0.000 0.284 89 T C 0.138 174.850 174.700 0.019 0.000 0.973 89 T CA 0.156 62.260 62.100 0.007 0.000 0.996 89 T CB 1.280 70.145 68.868 -0.005 0.000 0.927 89 T HN 1.347 nan 8.240 nan 0.000 0.456 90 A N 3.651 126.513 122.820 0.071 0.000 2.292 90 A HA 0.639 4.960 4.320 0.000 0.000 0.319 90 A C 0.054 177.662 177.584 0.039 0.000 1.206 90 A CA -0.936 51.140 52.037 0.065 0.000 0.835 90 A CB 0.431 19.519 19.000 0.147 0.000 1.164 90 A HN 0.840 nan 8.150 nan 0.000 0.505 91 D N 2.368 122.779 120.400 0.018 0.000 2.340 91 D HA 0.219 4.859 4.640 0.000 0.000 0.251 91 D C 0.805 177.113 176.300 0.015 0.000 1.080 91 D CA -0.650 53.357 54.000 0.012 0.000 0.971 91 D CB 0.653 41.456 40.800 0.004 0.000 1.137 91 D HN 0.318 nan 8.370 nan 0.000 0.475 92 K N 1.504 121.911 120.400 0.011 0.000 2.091 92 K HA -0.293 4.027 4.320 0.000 0.000 0.225 92 K C 0.887 177.494 176.600 0.011 0.000 1.028 92 K CA 2.535 58.828 56.287 0.011 0.000 0.965 92 K CB -1.503 31.001 32.500 0.007 0.000 0.786 92 K HN 0.701 nan 8.250 nan 0.000 0.459 93 D N -0.514 119.890 120.400 0.007 0.000 2.323 93 D HA 0.257 4.897 4.640 0.000 0.000 0.239 93 D C 0.955 177.256 176.300 0.002 0.000 1.129 93 D CA 0.677 54.679 54.000 0.004 0.000 0.865 93 D CB 0.079 40.879 40.800 0.001 0.000 0.913 93 D HN 0.546 nan 8.370 nan 0.000 0.517 94 G N -0.700 108.104 108.800 0.006 0.000 2.176 94 G HA2 -0.265 3.695 3.960 0.000 0.000 0.253 94 G HA3 -0.265 3.695 3.960 0.000 0.000 0.253 94 G C 0.167 175.059 174.900 -0.013 0.000 0.979 94 G CA 0.054 45.155 45.100 0.003 0.000 0.641 94 G HN 0.356 nan 8.290 nan 0.000 0.530 95 V N 0.911 120.818 119.914 -0.012 0.000 2.481 95 V HA 0.762 4.883 4.120 0.000 0.000 0.286 95 V C 0.555 176.633 176.094 -0.027 0.000 1.042 95 V CA 0.063 62.349 62.300 -0.024 0.000 0.928 95 V CB 1.688 33.501 31.823 -0.018 0.000 0.986 95 V HN 1.203 nan 8.190 nan 0.000 0.462 96 A N 3.344 126.134 122.820 -0.050 0.000 2.323 96 A HA 0.518 4.839 4.320 0.000 0.000 0.305 96 A C -0.424 177.115 177.584 -0.074 0.000 1.275 96 A CA -0.597 51.401 52.037 -0.064 0.000 0.804 96 A CB 0.253 19.193 19.000 -0.101 0.000 1.152 96 A HN 0.748 nan 8.150 nan 0.000 0.487 97 D N 2.896 123.268 120.400 -0.047 0.000 2.453 97 D HA 0.212 4.852 4.640 0.000 0.000 0.223 97 D C 0.143 176.421 176.300 -0.038 0.000 1.183 97 D CA 0.392 54.374 54.000 -0.029 0.000 0.933 97 D CB 1.031 41.828 40.800 -0.006 0.000 1.038 97 D HN 0.242 nan 8.370 nan 0.000 0.513 98 V N 1.854 121.727 119.914 -0.068 0.000 2.572 98 V HA 0.126 4.246 4.120 0.000 0.000 0.291 98 V C 0.864 176.971 176.094 0.023 0.000 1.039 98 V CA 0.256 62.501 62.300 -0.090 0.000 1.055 98 V CB 1.253 32.961 31.823 -0.192 0.000 0.969 98 V HN 0.433 nan 8.190 nan 0.000 0.482 99 S N 6.221 121.937 115.700 0.027 0.000 2.385 99 S HA 0.534 5.004 4.470 0.000 0.000 0.191 99 S C -0.841 173.797 174.600 0.062 0.000 1.196 99 S CA -0.576 57.668 58.200 0.074 0.000 1.178 99 S CB -0.065 63.162 63.200 0.044 0.000 1.258 99 S HN 0.523 nan 8.310 nan 0.000 0.430 100 I N 2.389 123.015 120.570 0.093 0.000 2.707 100 I HA 0.579 4.749 4.170 0.000 0.000 0.309 100 I C 0.039 176.215 176.117 0.099 0.000 1.001 100 I CA -0.812 60.546 61.300 0.097 0.000 1.129 100 I CB 2.065 40.151 38.000 0.144 0.000 1.308 100 I HN 0.540 nan 8.210 nan 0.000 0.466 101 E N 2.772 123.023 120.200 0.086 0.000 2.263 101 E HA 0.383 4.733 4.350 0.000 0.000 0.268 101 E C -1.927 174.725 176.600 0.088 0.000 0.884 101 E CA -0.510 55.942 56.400 0.086 0.000 0.766 101 E CB 2.235 31.970 29.700 0.058 0.000 1.196 101 E HN 0.585 nan 8.360 nan 0.000 0.416 102 D N 1.339 121.802 120.400 0.105 0.000 2.732 102 D HA 0.383 5.023 4.640 0.000 0.000 0.229 102 D C -0.485 175.876 176.300 0.102 0.000 1.152 102 D CA -0.441 53.620 54.000 0.101 0.000 0.854 102 D CB 2.098 42.969 40.800 0.119 0.000 1.590 102 D HN 0.230 nan 8.370 nan 0.000 0.468 103 S N 0.502 116.255 115.700 0.089 0.000 2.526 103 S HA 0.081 4.551 4.470 0.000 0.000 0.220 103 S C 1.517 176.183 174.600 0.110 0.000 1.017 103 S CA -0.216 58.036 58.200 0.088 0.000 0.930 103 S CB 0.617 63.856 63.200 0.065 0.000 0.856 103 S HN 0.375 nan 8.310 nan 0.000 0.497 104 V N 3.108 123.089 119.914 0.112 0.000 2.379 104 V HA 0.119 4.239 4.120 0.000 0.000 0.243 104 V C 1.216 177.432 176.094 0.203 0.000 1.035 104 V CA 0.691 63.075 62.300 0.140 0.000 1.035 104 V CB -0.595 31.257 31.823 0.049 0.000 0.673 104 V HN 0.578 nan 8.190 nan 0.000 0.457 105 I N -1.081 119.580 120.570 0.152 0.000 2.938 105 I HA 0.452 4.622 4.170 0.000 0.000 0.285 105 I C 0.104 176.339 176.117 0.196 0.000 1.182 105 I CA 0.595 62.001 61.300 0.178 0.000 1.388 105 I CB 0.750 38.850 38.000 0.166 0.000 1.390 105 I HN 0.122 nan 8.210 nan 0.000 0.600 106 S N 3.057 118.868 115.700 0.186 0.000 2.547 106 S HA 0.495 4.966 4.470 0.000 0.000 0.270 106 S C -0.173 174.471 174.600 0.073 0.000 1.150 106 S CA -0.865 57.415 58.200 0.134 0.000 0.850 106 S CB 1.494 64.771 63.200 0.129 0.000 1.118 106 S HN 0.704 nan 8.310 nan 0.000 0.461 107 L N 2.806 124.058 121.223 0.047 0.000 2.653 107 L HA 0.349 4.689 4.340 0.000 0.000 0.232 107 L C 0.028 176.902 176.870 0.007 0.000 1.169 107 L CA -0.043 54.797 54.840 0.001 0.000 0.951 107 L CB -0.260 41.806 42.059 0.013 0.000 1.181 107 L HN 0.660 nan 8.230 nan 0.000 0.460 108 S N -1.743 113.973 115.700 0.027 0.000 2.548 108 S HA 0.754 5.224 4.470 0.000 0.000 0.278 108 S C -0.233 174.384 174.600 0.029 0.000 1.150 108 S CA -0.203 58.009 58.200 0.021 0.000 0.907 108 S CB 2.114 65.323 63.200 0.016 0.000 1.108 108 S HN 0.386 nan 8.310 nan 0.000 0.459 109 G N 2.758 111.574 108.800 0.028 0.000 2.484 109 G HA2 -0.208 3.752 3.960 0.000 0.000 0.225 109 G HA3 -0.208 3.752 3.960 0.000 0.000 0.225 109 G C 0.157 175.100 174.900 0.071 0.000 1.250 109 G CA 0.713 45.830 45.100 0.028 0.000 0.926 109 G HN 0.956 nan 8.290 nan 0.000 0.581 110 D N -0.831 119.608 120.400 0.066 0.000 2.116 110 D HA -0.076 4.565 4.640 0.000 0.000 0.193 110 D C 1.866 178.360 176.300 0.323 0.000 0.998 110 D CA 1.923 56.013 54.000 0.150 0.000 0.836 110 D CB -0.140 40.724 40.800 0.108 0.000 0.951 110 D HN 0.574 nan 8.370 nan 0.000 0.449 111 H N -1.136 118.004 119.070 0.117 0.000 2.533 111 H HA 0.143 4.699 4.556 0.000 0.000 0.271 111 H C 0.279 175.756 175.328 0.247 0.000 1.000 111 H CA -0.865 55.296 56.048 0.188 0.000 1.149 111 H CB -0.001 29.821 29.762 0.100 0.000 1.375 111 H HN 0.152 nan 8.280 nan 0.000 0.582 112 C N 2.675 122.125 119.300 0.250 0.000 2.601 112 C HA -0.023 4.438 4.460 0.000 0.000 0.405 112 C C 2.136 177.097 174.990 -0.048 0.000 1.441 112 C CA -0.248 58.819 59.018 0.081 0.000 1.555 112 C CB -1.738 26.019 27.740 0.029 0.000 2.450 112 C HN 0.640 nan 8.230 nan 0.000 0.614 113 I N 4.667 125.173 120.570 -0.106 0.000 3.419 113 I HA 0.285 4.455 4.170 0.000 0.000 0.286 113 I C 0.744 176.674 176.117 -0.311 0.000 1.268 113 I CA 0.133 61.266 61.300 -0.278 0.000 1.414 113 I CB -0.308 37.562 38.000 -0.216 0.000 1.074 113 I HN 0.485 nan 8.210 nan 0.000 0.457 114 I N 3.388 123.816 120.570 -0.237 0.000 2.618 114 I HA 0.162 4.333 4.170 0.000 0.000 0.284 114 I C 1.468 177.479 176.117 -0.177 0.000 1.146 114 I CA 1.259 62.433 61.300 -0.210 0.000 1.425 114 I CB 0.528 38.441 38.000 -0.144 0.000 1.383 114 I HN 0.547 nan 8.210 nan 0.000 0.562 115 G N 4.974 113.680 108.800 -0.157 0.000 2.176 115 G HA2 -0.226 3.734 3.960 0.000 0.000 0.253 115 G HA3 -0.226 3.734 3.960 0.000 0.000 0.253 115 G C 0.314 175.139 174.900 -0.125 0.000 0.979 115 G CA -0.329 44.702 45.100 -0.115 0.000 0.641 115 G HN 0.602 nan 8.290 nan 0.000 0.530 116 R N -0.428 119.959 120.500 -0.188 0.000 2.875 116 R HA 0.683 5.023 4.340 0.000 0.000 0.251 116 R C -0.499 175.723 176.300 -0.131 0.000 1.123 116 R CA -0.451 55.533 56.100 -0.192 0.000 1.064 116 R CB 0.865 30.941 30.300 -0.374 0.000 1.205 116 R HN 0.104 nan 8.270 nan 0.000 0.503 117 T N 1.799 116.307 114.554 -0.077 0.000 2.799 117 T HA 0.278 4.628 4.350 0.000 0.000 0.286 117 T C -0.597 174.096 174.700 -0.012 0.000 0.973 117 T CA -0.530 61.548 62.100 -0.036 0.000 1.035 117 T CB 0.874 69.731 68.868 -0.018 0.000 0.932 117 T HN 0.140 nan 8.240 nan 0.000 0.469 118 L N 4.803 126.021 121.223 -0.008 0.000 2.357 118 L HA 0.735 5.075 4.340 0.000 0.000 0.273 118 L C -0.982 175.896 176.870 0.012 0.000 1.080 118 L CA -0.189 54.656 54.840 0.008 0.000 0.803 118 L CB 1.144 43.240 42.059 0.061 0.000 1.174 118 L HN 0.436 nan 8.230 nan 0.000 0.443 119 V N 5.195 125.134 119.914 0.041 0.000 2.655 119 V HA 0.370 4.490 4.120 0.000 0.000 0.301 119 V C -0.703 175.536 176.094 0.242 0.000 1.082 119 V CA -0.688 61.650 62.300 0.063 0.000 0.899 119 V CB 1.904 33.682 31.823 -0.075 0.000 1.014 119 V HN 0.593 nan 8.190 nan 0.000 0.429 120 V N 5.084 125.122 119.914 0.207 0.000 2.617 120 V HA 0.617 4.737 4.120 0.000 0.000 0.298 120 V C -0.414 175.770 176.094 0.150 0.000 1.048 120 V CA -0.125 62.342 62.300 0.278 0.000 0.964 120 V CB 1.648 33.560 31.823 0.148 0.000 1.004 120 V HN 0.891 nan 8.190 nan 0.000 0.466 121 H N 3.029 122.195 119.070 0.160 0.000 2.710 121 H HA 0.310 4.867 4.556 0.000 0.000 0.361 121 H C 0.470 175.954 175.328 0.259 0.000 1.175 121 H CA -0.133 56.035 56.048 0.199 0.000 1.206 121 H CB 2.324 32.242 29.762 0.260 0.000 1.750 121 H HN 0.862 nan 8.280 nan 0.000 0.553 122 E N 1.775 122.152 120.200 0.294 0.000 2.007 122 E HA -0.108 4.242 4.350 0.000 0.000 0.194 122 E C -0.213 176.564 176.600 0.295 0.000 0.999 122 E CA 1.226 57.780 56.400 0.257 0.000 0.811 122 E CB 0.319 30.115 29.700 0.160 0.000 0.762 122 E HN 0.437 nan 8.360 nan 0.000 0.450 123 K N -0.326 120.204 120.400 0.217 0.000 2.419 123 K HA 0.537 4.857 4.320 0.000 0.000 0.246 123 K C -0.542 176.104 176.600 0.075 0.000 1.037 123 K CA -0.485 55.856 56.287 0.089 0.000 0.982 123 K CB 1.168 33.718 32.500 0.083 0.000 1.283 123 K HN 0.124 nan 8.250 nan 0.000 0.500 124 A N 1.044 123.865 122.820 0.002 0.000 2.340 124 A HA 0.091 4.411 4.320 0.000 0.000 0.268 124 A C -0.573 177.063 177.584 0.086 0.000 1.100 124 A CA -0.298 51.753 52.037 0.023 0.000 0.803 124 A CB 0.308 19.296 19.000 -0.020 0.000 1.043 124 A HN 0.669 nan 8.150 nan 0.000 0.488 125 D N 1.137 121.615 120.400 0.129 0.000 2.343 125 D HA 0.140 4.780 4.640 0.000 0.000 0.255 125 D C 0.400 176.788 176.300 0.147 0.000 1.187 125 D CA -0.078 54.038 54.000 0.194 0.000 0.875 125 D CB 0.930 41.936 40.800 0.343 0.000 1.136 125 D HN 0.518 nan 8.370 nan 0.000 0.469 126 D N 3.991 124.467 120.400 0.126 0.000 2.352 126 D HA -0.081 4.559 4.640 0.000 0.000 0.232 126 D C 1.080 177.433 176.300 0.089 0.000 1.055 126 D CA -0.100 53.951 54.000 0.085 0.000 0.891 126 D CB -0.575 40.259 40.800 0.057 0.000 0.897 126 D HN 0.566 nan 8.370 nan 0.000 0.529 127 L N -1.194 120.110 121.223 0.136 0.000 3.843 127 L HA -0.261 4.079 4.340 0.000 0.000 0.411 127 L C 1.441 178.313 176.870 0.004 0.000 1.205 127 L CA 0.239 55.110 54.840 0.052 0.000 0.945 127 L CB -2.196 39.874 42.059 0.018 0.000 1.929 127 L HN 0.447 nan 8.230 nan 0.000 0.934 128 G N -0.644 108.216 108.800 0.101 0.000 2.184 128 G HA2 -0.340 3.620 3.960 0.000 0.000 0.264 128 G HA3 -0.340 3.620 3.960 0.000 0.000 0.264 128 G C 0.684 175.594 174.900 0.017 0.000 0.975 128 G CA 0.682 45.819 45.100 0.062 0.000 0.642 128 G HN 0.527 nan 8.290 nan 0.000 0.536 129 K N 0.691 121.101 120.400 0.016 0.000 2.520 129 K HA 0.323 4.643 4.320 0.000 0.000 0.205 129 K C 2.119 178.725 176.600 0.010 0.000 1.035 129 K CA 0.344 56.634 56.287 0.006 0.000 1.188 129 K CB 0.389 32.891 32.500 0.003 0.000 0.894 129 K HN 0.307 nan 8.250 nan 0.000 0.497 130 G N 0.575 109.384 108.800 0.015 0.000 2.494 130 G HA2 -0.000 3.960 3.960 0.000 0.000 0.216 130 G HA3 -0.000 3.960 3.960 0.000 0.000 0.216 130 G C 1.122 176.025 174.900 0.005 0.000 1.140 130 G CA 0.648 45.756 45.100 0.012 0.000 0.801 130 G HN 0.430 nan 8.290 nan 0.000 0.536 131 G N 0.434 109.235 108.800 0.002 0.000 2.299 131 G HA2 -0.334 3.626 3.960 0.000 0.000 0.237 131 G HA3 -0.334 3.626 3.960 0.000 0.000 0.237 131 G C 0.625 175.523 174.900 -0.003 0.000 1.027 131 G CA 0.613 45.712 45.100 -0.001 0.000 0.619 131 G HN 1.031 nan 8.290 nan 0.000 0.513 132 N N 1.093 119.792 118.700 -0.003 0.000 2.379 132 N HA 0.460 5.200 4.740 0.000 0.000 0.260 132 N C 1.075 176.579 175.510 -0.009 0.000 1.254 132 N CA 0.468 53.515 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 0.293 nan 8.380 nan 0.000 0.532 133 E N -0.130 120.063 120.200 -0.011 0.000 2.051 133 E HA -0.247 4.104 4.350 0.000 0.000 0.192 133 E C 1.368 177.953 176.600 -0.025 0.000 0.991 133 E CA 1.534 57.925 56.400 -0.015 0.000 0.799 133 E CB -0.247 29.446 29.700 -0.012 0.000 0.748 133 E HN 0.730 nan 8.360 nan 0.000 0.449 134 E N -0.215 119.968 120.200 -0.028 0.000 2.204 134 E HA -0.100 4.250 4.350 0.000 0.000 0.194 134 E C 1.904 178.460 176.600 -0.074 0.000 0.989 134 E CA 1.103 57.474 56.400 -0.048 0.000 0.824 134 E CB -0.493 29.186 29.700 -0.035 0.000 0.756 134 E HN 0.223 nan 8.360 nan 0.000 0.477 135 S N -1.287 114.386 115.700 -0.045 0.000 2.419 135 S HA -0.125 4.345 4.470 0.000 0.000 0.233 135 S C 1.749 176.340 174.600 -0.016 0.000 1.016 135 S CA 1.621 59.801 58.200 -0.032 0.000 0.974 135 S CB -0.385 62.817 63.200 0.004 0.000 0.786 135 S HN 0.339 nan 8.310 nan 0.000 0.492 136 T N 1.041 115.580 114.554 -0.025 0.000 3.072 136 T HA 0.125 4.475 4.350 0.000 0.000 0.266 136 T C 1.483 176.167 174.700 -0.027 0.000 1.127 136 T CA 0.767 62.859 62.100 -0.013 0.000 1.107 136 T CB 0.048 68.905 68.868 -0.018 0.000 0.910 136 T HN 0.449 nan 8.240 nan 0.000 0.513 137 K N 0.113 120.445 120.400 -0.114 0.000 2.313 137 K HA 0.081 4.402 4.320 0.000 0.000 0.215 137 K C 2.477 178.771 176.600 -0.509 0.000 1.109 137 K CA 0.890 57.077 56.287 -0.167 0.000 0.895 137 K CB 0.067 32.486 32.500 -0.134 0.000 1.234 137 K HN 0.213 nan 8.250 nan 0.000 0.463 138 T N -2.503 111.729 114.554 -0.536 0.000 3.037 138 T HA 0.188 4.538 4.350 0.000 0.000 0.251 138 T C 1.350 175.576 174.700 -0.790 0.000 1.079 138 T CA 0.686 62.373 62.100 -0.688 0.000 1.067 138 T CB 0.682 69.400 68.868 -0.250 0.000 0.948 138 T HN 0.411 nan 8.240 nan 0.000 0.496 139 G N 2.209 110.591 108.800 -0.698 0.000 2.159 139 G HA2 -0.345 3.616 3.960 0.000 0.000 0.256 139 G HA3 -0.345 3.616 3.960 0.000 0.000 0.256 139 G C 0.397 175.255 174.900 -0.071 0.000 0.977 139 G CA 0.166 45.080 45.100 -0.310 0.000 0.652 139 G HN 0.717 nan 8.290 nan 0.000 0.531 140 N N -1.749 116.901 118.700 -0.083 0.000 2.708 140 N HA -0.270 4.470 4.740 0.000 0.000 0.251 140 N C 1.464 177.003 175.510 0.049 0.000 1.123 140 N CA 0.956 54.003 53.050 -0.004 0.000 0.739 140 N CB -0.890 37.602 38.487 0.008 0.000 1.113 140 N HN 1.406 nan 8.380 nan 0.000 0.561 141 A N 0.144 123.005 122.820 0.067 0.000 2.238 141 A HA 0.492 4.813 4.320 0.000 0.000 0.208 141 A C 1.564 179.314 177.584 0.277 0.000 1.177 141 A CA 1.332 53.459 52.037 0.150 0.000 0.804 141 A CB -0.224 18.852 19.000 0.127 0.000 0.823 141 A HN 0.914 nan 8.150 nan 0.000 0.482 142 G N -0.358 108.591 108.800 0.248 0.000 2.584 142 G HA2 -0.065 3.895 3.960 0.000 0.000 0.229 142 G HA3 -0.065 3.895 3.960 0.000 0.000 0.229 142 G C 0.380 175.459 174.900 0.298 0.000 1.320 142 G CA 0.221 45.459 45.100 0.230 0.000 0.891 142 G HN 1.706 nan 8.290 nan 0.000 0.573 143 S N -0.421 115.373 115.700 0.157 0.000 2.596 143 S HA 0.558 5.028 4.470 0.000 0.000 0.260 143 S C 0.474 175.012 174.600 -0.102 0.000 1.336 143 S CA 0.422 58.653 58.200 0.052 0.000 0.993 143 S CB 0.898 64.116 63.200 0.031 0.000 0.923 143 S HN 0.827 nan 8.310 nan 0.000 0.567 144 R N 1.227 121.622 120.500 -0.175 0.000 2.204 144 R HA 0.363 4.703 4.340 0.000 0.000 0.341 144 R C 0.593 176.796 176.300 -0.163 0.000 1.035 144 R CA -0.310 55.603 56.100 -0.312 0.000 0.887 144 R CB 0.426 30.559 30.300 -0.278 0.000 1.114 144 R HN 0.623 nan 8.270 nan 0.000 0.473 145 L N 1.378 122.519 121.223 -0.137 0.000 2.049 145 L HA 0.133 4.473 4.340 0.000 0.000 0.203 145 L C 0.853 177.680 176.870 -0.072 0.000 1.074 145 L CA 0.900 55.694 54.840 -0.076 0.000 0.749 145 L CB -0.000 42.020 42.059 -0.064 0.000 0.907 145 L HN 0.583 nan 8.230 nan 0.000 0.439 146 A N -1.294 121.482 122.820 -0.074 0.000 2.549 146 A HA 0.594 4.914 4.320 0.000 0.000 0.297 146 A C -1.012 176.547 177.584 -0.042 0.000 1.061 146 A CA -0.615 51.391 52.037 -0.052 0.000 0.690 146 A CB 1.359 20.335 19.000 -0.041 0.000 1.287 146 A HN 0.359 nan 8.150 nan 0.000 0.402 147 c N -0.583 117.994 118.600 -0.039 0.000 3.332 147 c HA 1.066 5.636 4.570 0.000 0.000 0.329 147 c C 0.090 174.169 174.090 -0.019 0.000 1.434 147 c CA -0.087 56.222 56.329 -0.034 0.000 1.314 147 c CB 1.245 43.706 42.510 -0.082 0.000 1.664 147 c HN 2.361 nan 8.230 nan 0.000 0.457 148 G N -0.080 108.714 108.800 -0.011 0.000 2.667 148 G HA2 0.589 4.549 3.960 0.000 0.000 0.294 148 G HA3 0.589 4.549 3.960 0.000 0.000 0.294 148 G C -1.646 173.248 174.900 -0.010 0.000 1.467 148 G CA -0.458 44.638 45.100 -0.007 0.000 0.852 148 G HN 1.245 nan 8.290 nan 0.000 0.521 149 V N 1.753 121.656 119.914 -0.019 0.000 2.614 149 V HA 0.263 4.383 4.120 0.000 0.000 0.291 149 V C 0.695 176.763 176.094 -0.043 0.000 1.049 149 V CA -0.238 62.042 62.300 -0.034 0.000 1.038 149 V CB 1.189 32.993 31.823 -0.032 0.000 0.980 149 V HN 0.546 nan 8.190 nan 0.000 0.481 150 I N 4.349 124.868 120.570 -0.085 0.000 2.452 150 I HA 0.435 4.606 4.170 0.000 0.000 0.287 150 I C 0.924 176.964 176.117 -0.128 0.000 1.079 150 I CA 0.589 61.807 61.300 -0.136 0.000 1.387 150 I CB 0.755 38.573 38.000 -0.304 0.000 1.404 150 I HN 0.747 nan 8.210 nan 0.000 0.522 151 G N 6.636 115.383 108.800 -0.088 0.000 2.481 151 G HA2 0.652 4.612 3.960 0.000 0.000 0.315 151 G HA3 0.652 4.612 3.960 0.000 0.000 0.315 151 G C -0.555 174.313 174.900 -0.053 0.000 1.231 151 G CA -0.783 44.279 45.100 -0.063 0.000 0.968 151 G HN 0.460 nan 8.290 nan 0.000 0.482 152 I N 1.185 121.730 120.570 -0.042 0.000 2.556 152 I HA 0.349 4.519 4.170 0.000 0.000 0.284 152 I C 0.877 176.990 176.117 -0.006 0.000 1.114 152 I CA 0.080 61.365 61.300 -0.025 0.000 1.418 152 I CB 1.141 39.129 38.000 -0.020 0.000 1.394 152 I HN 0.511 nan 8.210 nan 0.000 0.552 153 A N 6.222 129.048 122.820 0.010 0.000 2.350 153 A HA 0.496 4.816 4.320 0.000 0.000 0.318 153 A C -0.376 177.225 177.584 0.028 0.000 1.132 153 A CA -0.591 51.458 52.037 0.019 0.000 0.811 153 A CB 1.484 20.501 19.000 0.028 0.000 1.313 153 A HN 0.729 nan 8.150 nan 0.000 0.454 154 Q N 0.000 119.817 119.800 0.029 0.000 2.315 154 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 154 Q CA 0.000 55.823 55.803 0.033 0.000 1.022 154 Q CB 0.000 28.755 28.738 0.028 0.000 1.108 154 Q HN 0.000 nan 8.270 nan 0.000 0.481