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 1xn1_1_F DATA FIRST_RESID 11 DATA SEQUENCE TSFKIAFIQA RWHADIVDEA RKSFVAELAA KTGGSVEVEI FDVPGAYEIP DATA SEQUENCE LHAKTLARTG RYAAIVGAAF VIDGGIYRHD FVATAVINGM MQVQLETEVP DATA SEQUENCE VLSVVLTPHH SKEHHDFFHA HFKVKGVEAA HAALQIVSER SRIAA 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 11 T HA 0.000 nan 4.350 nan 0.000 0.228 11 T C 0.000 174.728 174.700 0.047 0.000 1.109 11 T CA 0.000 62.138 62.100 0.064 0.000 1.349 11 T CB 0.000 68.881 68.868 0.022 0.000 0.612 12 S N 0.816 116.532 115.700 0.026 0.000 2.664 12 S HA 0.993 5.463 4.470 -0.000 0.000 0.304 12 S C -0.560 174.069 174.600 0.049 0.000 1.099 12 S CA -0.480 57.658 58.200 -0.102 0.000 1.003 12 S CB 1.799 64.940 63.200 -0.098 0.000 1.092 12 S HN 1.404 nan 8.310 nan 0.000 0.525 13 F N -2.340 117.628 119.950 0.030 0.000 2.842 13 F HA 0.652 5.179 4.527 -0.000 0.000 0.319 13 F C -1.496 174.347 175.800 0.071 0.000 1.159 13 F CA -1.265 56.758 58.000 0.038 0.000 0.902 13 F CB 0.702 39.730 39.000 0.047 0.000 1.311 13 F HN 0.605 nan 8.300 nan 0.000 0.453 14 K N 1.625 122.251 120.400 0.376 0.000 2.156 14 K HA 0.792 5.112 4.320 -0.000 0.000 0.250 14 K C -1.283 175.684 176.600 0.611 0.000 0.955 14 K CA -0.830 55.672 56.287 0.359 0.000 0.855 14 K CB 2.566 35.185 32.500 0.198 0.000 1.101 14 K HN 0.642 nan 8.250 nan 0.000 0.434 15 I N 1.371 122.302 120.570 0.603 0.000 2.498 15 I HA 0.263 4.433 4.170 -0.000 0.000 0.290 15 I C -0.638 175.742 176.117 0.438 0.000 1.032 15 I CA -0.925 60.710 61.300 0.559 0.000 1.073 15 I CB 2.066 40.406 38.000 0.567 0.000 1.251 15 I HN 0.640 nan 8.210 nan 0.000 0.426 16 A N 6.357 129.247 122.820 0.116 0.000 2.276 16 A HA 0.488 4.808 4.320 -0.000 0.000 0.300 16 A C -1.041 176.614 177.584 0.119 0.000 1.235 16 A CA -0.126 51.853 52.037 -0.097 0.000 0.867 16 A CB 0.086 18.611 19.000 -0.791 0.000 1.137 16 A HN 0.577 nan 8.150 nan 0.000 0.527 17 F N 4.317 124.346 119.950 0.133 0.000 2.308 17 F HA 0.532 5.059 4.527 -0.000 0.000 0.370 17 F C -0.351 175.520 175.800 0.119 0.000 1.100 17 F CA -0.704 57.305 58.000 0.016 0.000 1.108 17 F CB 0.619 39.596 39.000 -0.038 0.000 1.293 17 F HN 0.449 nan 8.300 nan 0.000 0.478 18 I N 6.348 126.826 120.570 -0.153 0.000 2.304 18 I HA 0.242 4.412 4.170 -0.000 0.000 0.291 18 I C -0.669 175.362 176.117 -0.144 0.000 1.018 18 I CA -0.507 60.789 61.300 -0.007 0.000 1.260 18 I CB 1.142 39.127 38.000 -0.025 0.000 1.390 18 I HN 0.535 nan 8.210 nan 0.000 0.475 19 Q N 5.871 125.693 119.800 0.036 0.000 2.340 19 Q HA 0.794 5.134 4.340 -0.000 0.000 0.268 19 Q C -0.924 175.109 176.000 0.055 0.000 1.031 19 Q CA -0.987 54.850 55.803 0.056 0.000 0.804 19 Q CB 2.275 31.152 28.738 0.232 0.000 1.286 19 Q HN 0.670 nan 8.270 nan 0.000 0.448 20 A N 1.851 124.715 122.820 0.072 0.000 2.425 20 A HA 0.478 4.798 4.320 -0.000 0.000 0.242 20 A C 1.171 178.790 177.584 0.058 0.000 1.077 20 A CA 0.327 52.415 52.037 0.084 0.000 0.781 20 A CB 0.377 19.485 19.000 0.181 0.000 1.020 20 A HN 1.038 nan 8.150 nan 0.000 0.494 21 R N 0.740 121.210 120.500 -0.050 0.000 2.240 21 R HA 0.046 4.386 4.340 -0.000 0.000 0.203 21 R C 0.382 176.578 176.300 -0.174 0.000 1.011 21 R CA 0.721 56.728 56.100 -0.156 0.000 1.007 21 R CB -0.779 29.339 30.300 -0.302 0.000 0.911 21 R HN 0.816 nan 8.270 nan 0.000 0.468 22 W N 0.577 121.871 121.300 -0.010 0.000 2.253 22 W HA 0.372 5.032 4.660 -0.000 0.000 0.322 22 W C 0.345 176.847 176.519 -0.029 0.000 1.342 22 W CA 0.769 58.047 57.345 -0.110 0.000 1.218 22 W CB 0.287 29.669 29.460 -0.130 0.000 1.205 22 W HN 0.663 nan 8.180 nan 0.000 0.551 23 H N 0.881 120.189 119.070 0.398 0.000 2.770 23 H HA -0.256 4.300 4.556 -0.000 0.000 0.309 23 H C 1.310 176.715 175.328 0.128 0.000 1.206 23 H CA 0.197 56.408 56.048 0.272 0.000 1.147 23 H CB -1.332 28.624 29.762 0.323 0.000 1.422 23 H HN 0.610 nan 8.280 nan 0.000 0.420 24 A N 0.431 123.351 122.820 0.166 0.000 1.903 24 A HA -0.324 3.996 4.320 -0.000 0.000 0.219 24 A C 2.388 180.034 177.584 0.103 0.000 1.191 24 A CA 2.079 54.177 52.037 0.102 0.000 0.638 24 A CB -0.384 18.650 19.000 0.056 0.000 0.823 24 A HN 0.723 nan 8.150 nan 0.000 0.451 25 D N -0.371 120.125 120.400 0.160 0.000 2.220 25 D HA -0.188 4.452 4.640 -0.000 0.000 0.198 25 D C 1.728 178.121 176.300 0.156 0.000 1.001 25 D CA 1.820 55.948 54.000 0.213 0.000 0.875 25 D CB -0.075 40.945 40.800 0.366 0.000 0.921 25 D HN 0.576 nan 8.370 nan 0.000 0.454 26 I N -0.505 120.033 120.570 -0.054 0.000 2.729 26 I HA -0.145 4.025 4.170 -0.000 0.000 0.256 26 I C 2.514 178.301 176.117 -0.550 0.000 1.115 26 I CA 0.066 61.105 61.300 -0.435 0.000 1.446 26 I CB -0.012 37.458 38.000 -0.884 0.000 1.176 26 I HN -0.169 nan 8.210 nan 0.000 0.446 27 V N 1.181 120.863 119.914 -0.385 0.000 2.380 27 V HA -0.315 3.805 4.120 -0.000 0.000 0.251 27 V C 2.009 178.160 176.094 0.096 0.000 1.063 27 V CA 1.954 64.199 62.300 -0.092 0.000 1.055 27 V CB -0.770 31.112 31.823 0.098 0.000 0.657 27 V HN 0.397 nan 8.190 nan 0.000 0.455 28 D N -0.196 120.230 120.400 0.045 0.000 2.104 28 D HA -0.167 4.473 4.640 -0.000 0.000 0.194 28 D C 2.240 178.558 176.300 0.029 0.000 0.994 28 D CA 1.199 55.234 54.000 0.059 0.000 0.830 28 D CB -0.266 40.567 40.800 0.055 0.000 0.959 28 D HN 0.349 nan 8.370 nan 0.000 0.452 29 E N 0.325 120.505 120.200 -0.033 0.000 2.187 29 E HA -0.156 4.194 4.350 -0.000 0.000 0.199 29 E C 1.796 178.397 176.600 0.001 0.000 1.004 29 E CA 1.120 57.457 56.400 -0.105 0.000 0.813 29 E CB -0.335 29.153 29.700 -0.354 0.000 0.736 29 E HN 0.275 nan 8.360 nan 0.000 0.468 30 A N 0.093 122.997 122.820 0.140 0.000 1.855 30 A HA -0.101 4.219 4.320 -0.000 0.000 0.213 30 A C 2.200 179.875 177.584 0.152 0.000 1.195 30 A CA 1.428 53.580 52.037 0.192 0.000 0.610 30 A CB -0.459 18.755 19.000 0.356 0.000 0.837 30 A HN 0.191 nan 8.150 nan 0.000 0.444 31 R N 0.186 120.755 120.500 0.115 0.000 2.094 31 R HA -0.204 4.136 4.340 -0.000 0.000 0.239 31 R C 2.150 178.310 176.300 -0.233 0.000 1.137 31 R CA 2.168 58.072 56.100 -0.327 0.000 0.943 31 R CB -0.286 29.860 30.300 -0.256 0.000 0.850 31 R HN 0.522 nan 8.270 nan 0.000 0.433 32 K N -0.195 120.147 120.400 -0.096 0.000 2.009 32 K HA -0.103 4.217 4.320 -0.000 0.000 0.210 32 K C 2.269 178.846 176.600 -0.038 0.000 1.049 32 K CA 1.938 58.185 56.287 -0.067 0.000 0.929 32 K CB -0.194 32.281 32.500 -0.041 0.000 0.714 32 K HN 0.133 nan 8.250 nan 0.000 0.440 33 S N 1.167 116.859 115.700 -0.014 0.000 2.359 33 S HA -0.205 4.265 4.470 -0.000 0.000 0.223 33 S C 1.683 176.289 174.600 0.009 0.000 1.039 33 S CA 1.597 59.790 58.200 -0.012 0.000 1.042 33 S CB -0.489 62.704 63.200 -0.013 0.000 0.915 33 S HN 0.285 nan 8.310 nan 0.000 0.439 34 F N 1.948 121.836 119.950 -0.103 0.000 2.026 34 F HA -0.177 4.350 4.527 -0.000 0.000 0.296 34 F C 2.455 178.192 175.800 -0.105 0.000 1.133 34 F CA 1.593 59.545 58.000 -0.080 0.000 1.188 34 F CB -0.892 38.088 39.000 -0.034 0.000 0.968 34 F HN -0.002 nan 8.300 nan 0.000 0.476 35 V N 0.248 120.208 119.914 0.077 0.000 2.439 35 V HA -0.359 3.761 4.120 -0.000 0.000 0.253 35 V C 2.327 178.360 176.094 -0.101 0.000 1.074 35 V CA 2.070 64.350 62.300 -0.033 0.000 1.076 35 V CB -1.002 30.777 31.823 -0.074 0.000 0.664 35 V HN 0.579 nan 8.190 nan 0.000 0.461 36 A N -1.357 121.410 122.820 -0.089 0.000 1.850 36 A HA -0.093 4.227 4.320 -0.000 0.000 0.212 36 A C 2.199 179.724 177.584 -0.098 0.000 1.208 36 A CA 1.127 53.116 52.037 -0.079 0.000 0.609 36 A CB -0.709 18.258 19.000 -0.056 0.000 0.860 36 A HN 0.452 nan 8.150 nan 0.000 0.448 37 E N 0.257 120.392 120.200 -0.109 0.000 2.136 37 E HA -0.230 4.120 4.350 -0.000 0.000 0.202 37 E C 1.973 178.503 176.600 -0.116 0.000 1.019 37 E CA 1.345 57.684 56.400 -0.101 0.000 0.819 37 E CB -0.411 29.204 29.700 -0.142 0.000 0.739 37 E HN 0.611 nan 8.360 nan 0.000 0.458 38 L N -0.315 120.776 121.223 -0.219 0.000 1.961 38 L HA -0.210 4.130 4.340 -0.000 0.000 0.210 38 L C 2.649 179.439 176.870 -0.133 0.000 1.072 38 L CA 1.302 56.014 54.840 -0.212 0.000 0.749 38 L CB -0.748 41.113 42.059 -0.331 0.000 0.889 38 L HN 0.113 nan 8.230 nan 0.000 0.432 39 A N 0.282 123.028 122.820 -0.122 0.000 1.884 39 A HA -0.259 4.061 4.320 -0.000 0.000 0.219 39 A C 2.044 179.586 177.584 -0.070 0.000 1.197 39 A CA 1.950 53.933 52.037 -0.089 0.000 0.637 39 A CB -0.972 17.984 19.000 -0.073 0.000 0.827 39 A HN 0.459 nan 8.150 nan 0.000 0.450 40 A N -1.495 121.289 122.820 -0.061 0.000 2.150 40 A HA 0.302 4.622 4.320 -0.000 0.000 0.220 40 A C 1.142 178.706 177.584 -0.034 0.000 1.356 40 A CA 1.358 53.370 52.037 -0.042 0.000 1.145 40 A CB -0.675 18.305 19.000 -0.033 0.000 0.826 40 A HN 0.592 nan 8.150 nan 0.000 0.524 41 K N -1.611 118.763 120.400 -0.044 0.000 2.524 41 K HA -0.022 4.298 4.320 -0.000 0.000 0.181 41 K C 0.437 177.008 176.600 -0.048 0.000 1.665 41 K CA 0.955 57.220 56.287 -0.037 0.000 1.037 41 K CB 0.197 32.686 32.500 -0.019 0.000 1.476 41 K HN 0.391 nan 8.250 nan 0.000 0.583 42 T N -3.361 111.155 114.554 -0.064 0.000 3.502 42 T HA 0.219 4.569 4.350 -0.000 0.000 0.310 42 T C 0.755 175.408 174.700 -0.078 0.000 0.902 42 T CA 0.265 62.318 62.100 -0.078 0.000 0.964 42 T CB 0.737 69.533 68.868 -0.120 0.000 1.200 42 T HN 0.258 nan 8.240 nan 0.000 0.599 43 G N 1.267 110.030 108.800 -0.062 0.000 2.357 43 G HA2 0.180 4.140 3.960 -0.000 0.000 0.282 43 G HA3 0.180 4.140 3.960 -0.000 0.000 0.282 43 G C 1.411 176.275 174.900 -0.061 0.000 0.910 43 G CA 0.603 45.670 45.100 -0.054 0.000 1.267 43 G HN 1.868 nan 8.290 nan 0.000 0.476 44 G N -0.553 108.205 108.800 -0.071 0.000 2.205 44 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.269 44 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.269 44 G C 1.869 176.717 174.900 -0.087 0.000 0.977 44 G CA 1.923 46.981 45.100 -0.071 0.000 0.652 44 G HN 2.214 nan 8.290 nan 0.000 0.539 45 S N -0.954 114.683 115.700 -0.105 0.000 2.353 45 S HA 0.023 4.493 4.470 -0.000 0.000 0.222 45 S C 1.354 175.839 174.600 -0.191 0.000 1.035 45 S CA 1.656 59.780 58.200 -0.128 0.000 1.025 45 S CB -0.165 62.956 63.200 -0.132 0.000 0.902 45 S HN 0.911 nan 8.310 nan 0.000 0.440 46 V N 2.881 122.634 119.914 -0.268 0.000 2.427 46 V HA 0.337 4.457 4.120 -0.000 0.000 0.268 46 V C -0.022 175.969 176.094 -0.171 0.000 1.046 46 V CA -0.284 61.791 62.300 -0.376 0.000 0.970 46 V CB 0.780 32.285 31.823 -0.530 0.000 1.001 46 V HN 0.456 nan 8.190 nan 0.000 0.476 47 E N 3.329 123.475 120.200 -0.089 0.000 2.266 47 E HA 0.520 4.870 4.350 -0.000 0.000 0.277 47 E C -1.024 175.643 176.600 0.111 0.000 1.018 47 E CA -0.485 55.922 56.400 0.011 0.000 0.840 47 E CB 2.109 31.831 29.700 0.037 0.000 1.082 47 E HN 0.449 nan 8.360 nan 0.000 0.395 48 V N 3.526 123.514 119.914 0.123 0.000 2.378 48 V HA 0.154 4.274 4.120 -0.000 0.000 0.288 48 V C -0.473 175.718 176.094 0.162 0.000 1.016 48 V CA -0.619 61.815 62.300 0.223 0.000 0.840 48 V CB 1.366 33.338 31.823 0.249 0.000 0.994 48 V HN 0.645 nan 8.190 nan 0.000 0.431 49 E N 4.478 124.811 120.200 0.221 0.000 2.174 49 E HA 0.462 4.812 4.350 -0.000 0.000 0.282 49 E C -1.069 175.493 176.600 -0.064 0.000 0.992 49 E CA -0.725 55.706 56.400 0.051 0.000 0.803 49 E CB 1.978 31.779 29.700 0.168 0.000 1.090 49 E HN 0.417 nan 8.360 nan 0.000 0.396 50 I N 3.386 123.821 120.570 -0.225 0.000 2.353 50 I HA 0.212 4.382 4.170 -0.000 0.000 0.293 50 I C -0.686 175.192 176.117 -0.399 0.000 0.992 50 I CA -0.167 61.064 61.300 -0.115 0.000 1.268 50 I CB 0.275 38.254 38.000 -0.035 0.000 1.387 50 I HN 0.368 nan 8.210 nan 0.000 0.478 51 F N 4.204 124.235 119.950 0.135 0.000 2.445 51 F HA 0.397 4.924 4.527 0.000 0.000 0.348 51 F C 0.178 176.023 175.800 0.075 0.000 1.125 51 F CA -1.014 57.061 58.000 0.125 0.000 0.983 51 F CB 0.907 40.022 39.000 0.191 0.000 1.198 51 F HN 0.347 nan 8.300 nan 0.000 0.436 52 D N 2.262 122.753 120.400 0.151 0.000 2.304 52 D HA 0.477 5.117 4.640 -0.000 0.000 0.247 52 D C -0.550 175.730 176.300 -0.034 0.000 1.089 52 D CA 0.118 54.150 54.000 0.054 0.000 0.910 52 D CB 2.360 43.169 40.800 0.014 0.000 1.199 52 D HN 0.272 nan 8.370 nan 0.000 0.426 53 V N 2.682 122.538 119.914 -0.097 0.000 3.087 53 V HA 0.171 4.291 4.120 -0.000 0.000 0.306 53 V C -1.833 174.193 176.094 -0.114 0.000 1.187 53 V CA -1.682 60.499 62.300 -0.198 0.000 0.999 53 V CB 2.512 34.134 31.823 -0.334 0.000 1.049 53 V HN 0.294 nan 8.190 nan 0.000 0.431 54 P HA 0.011 nan 4.420 nan 0.000 0.208 54 P C 0.318 177.605 177.300 -0.021 0.000 1.180 54 P CA 1.777 64.820 63.100 -0.095 0.000 0.935 54 P CB 0.081 31.761 31.700 -0.034 0.000 0.785 55 G N -3.548 105.333 108.800 0.134 0.000 2.818 55 G HA2 0.486 4.446 3.960 -0.000 0.000 0.286 55 G HA3 0.486 4.446 3.960 -0.000 0.000 0.286 55 G C 0.645 175.671 174.900 0.210 0.000 1.364 55 G CA 0.040 45.325 45.100 0.309 0.000 0.938 55 G HN 0.175 nan 8.290 nan 0.000 0.490 56 A N -0.693 122.263 122.820 0.227 0.000 1.892 56 A HA -0.148 4.172 4.320 -0.000 0.000 0.218 56 A C 2.052 179.738 177.584 0.170 0.000 1.188 56 A CA 2.308 54.444 52.037 0.165 0.000 0.631 56 A CB -1.016 18.081 19.000 0.161 0.000 0.822 56 A HN 0.824 nan 8.150 nan 0.000 0.447 57 Y N 0.847 121.180 120.300 0.056 0.000 2.228 57 Y HA -0.231 4.319 4.550 -0.000 0.000 0.285 57 Y C 1.776 177.689 175.900 0.021 0.000 1.178 57 Y CA 2.235 60.356 58.100 0.035 0.000 1.202 57 Y CB -0.270 38.214 38.460 0.040 0.000 0.974 57 Y HN 0.415 nan 8.280 nan 0.000 0.527 58 E N -0.563 119.686 120.200 0.081 0.000 2.494 58 E HA 0.053 4.403 4.350 -0.000 0.000 0.193 58 E C 1.879 178.439 176.600 -0.066 0.000 1.074 58 E CA 0.226 56.606 56.400 -0.033 0.000 0.867 58 E CB -0.217 29.469 29.700 -0.023 0.000 0.924 58 E HN 0.537 nan 8.360 nan 0.000 0.502 59 I N 0.589 121.134 120.570 -0.042 0.000 2.206 59 I HA -0.079 4.091 4.170 -0.000 0.000 0.239 59 I C -0.846 175.249 176.117 -0.037 0.000 1.078 59 I CA 0.479 61.757 61.300 -0.036 0.000 1.367 59 I CB -1.267 36.714 38.000 -0.031 0.000 1.078 59 I HN 0.064 nan 8.210 nan 0.000 0.413 60 P HA -0.266 nan 4.420 nan 0.000 0.214 60 P C 1.859 179.119 177.300 -0.067 0.000 1.164 60 P CA 1.565 64.619 63.100 -0.077 0.000 0.942 60 P CB -0.106 31.529 31.700 -0.108 0.000 0.791 61 L N -1.540 119.638 121.223 -0.076 0.000 2.013 61 L HA -0.246 4.094 4.340 -0.000 0.000 0.212 61 L C 2.319 179.174 176.870 -0.025 0.000 1.073 61 L CA 2.119 56.927 54.840 -0.053 0.000 0.753 61 L CB -1.597 40.431 42.059 -0.051 0.000 0.890 61 L HN 0.003 nan 8.230 nan 0.000 0.432 62 H N -0.617 118.380 119.070 -0.122 0.000 2.352 62 H HA -0.094 4.462 4.556 -0.000 0.000 0.299 62 H C 2.142 177.350 175.328 -0.200 0.000 1.097 62 H CA 1.830 57.787 56.048 -0.151 0.000 1.311 62 H CB -0.311 29.371 29.762 -0.133 0.000 1.377 62 H HN 0.522 nan 8.280 nan 0.000 0.504 63 A N 0.569 123.342 122.820 -0.078 0.000 1.902 63 A HA -0.211 4.109 4.320 -0.000 0.000 0.217 63 A C 2.282 179.781 177.584 -0.142 0.000 1.181 63 A CA 1.864 53.813 52.037 -0.146 0.000 0.623 63 A CB -0.570 18.367 19.000 -0.104 0.000 0.818 63 A HN 0.476 nan 8.150 nan 0.000 0.443 64 K N -0.856 119.481 120.400 -0.105 0.000 1.991 64 K HA -0.170 4.150 4.320 -0.000 0.000 0.212 64 K C 2.077 178.614 176.600 -0.105 0.000 1.049 64 K CA 2.094 58.329 56.287 -0.087 0.000 0.932 64 K CB -0.546 31.912 32.500 -0.069 0.000 0.717 64 K HN 0.411 nan 8.250 nan 0.000 0.441 65 T N 2.072 116.543 114.554 -0.139 0.000 2.635 65 T HA -0.195 4.155 4.350 -0.000 0.000 0.267 65 T C 1.852 176.449 174.700 -0.171 0.000 1.040 65 T CA 1.841 63.846 62.100 -0.158 0.000 1.156 65 T CB -0.285 68.450 68.868 -0.222 0.000 0.863 65 T HN 0.173 nan 8.240 nan 0.000 0.430 66 L N 0.607 121.661 121.223 -0.282 0.000 1.989 66 L HA -0.146 4.194 4.340 -0.000 0.000 0.211 66 L C 3.094 179.952 176.870 -0.020 0.000 1.071 66 L CA 1.424 56.105 54.840 -0.264 0.000 0.749 66 L CB -0.779 40.902 42.059 -0.629 0.000 0.890 66 L HN 0.267 nan 8.230 nan 0.000 0.431 67 A N 0.171 122.959 122.820 -0.052 0.000 1.892 67 A HA -0.256 4.064 4.320 -0.000 0.000 0.218 67 A C 2.321 179.929 177.584 0.040 0.000 1.188 67 A CA 1.858 53.915 52.037 0.034 0.000 0.631 67 A CB -0.618 18.373 19.000 -0.015 0.000 0.822 67 A HN 0.361 nan 8.150 nan 0.000 0.447 68 R N -0.565 119.933 120.500 -0.003 0.000 2.200 68 R HA -0.104 4.236 4.340 -0.000 0.000 0.234 68 R C 2.239 178.543 176.300 0.007 0.000 1.127 68 R CA 1.600 57.696 56.100 -0.005 0.000 0.989 68 R CB -0.687 29.599 30.300 -0.024 0.000 0.869 68 R HN 0.797 nan 8.270 nan 0.000 0.459 69 T N -2.622 111.948 114.554 0.028 0.000 3.007 69 T HA -0.007 4.343 4.350 -0.000 0.000 0.270 69 T C 1.535 176.235 174.700 -0.001 0.000 1.107 69 T CA 0.822 62.935 62.100 0.022 0.000 1.118 69 T CB -0.064 68.838 68.868 0.057 0.000 0.889 69 T HN 0.412 nan 8.240 nan 0.000 0.506 70 G N 1.600 110.411 108.800 0.018 0.000 2.203 70 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.263 70 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.263 70 G C 0.930 175.789 174.900 -0.068 0.000 1.012 70 G CA 0.523 45.619 45.100 -0.007 0.000 0.749 70 G HN 0.586 nan 8.290 nan 0.000 0.512 71 R N -1.530 118.859 120.500 -0.186 0.000 2.265 71 R HA 0.203 4.543 4.340 -0.000 0.000 0.194 71 R C 0.087 176.065 176.300 -0.536 0.000 0.931 71 R CA 0.468 56.314 56.100 -0.424 0.000 1.032 71 R CB 0.330 30.214 30.300 -0.692 0.000 0.980 71 R HN 0.511 nan 8.270 nan 0.000 0.497 72 Y N -0.962 119.384 120.300 0.076 0.000 2.360 72 Y HA 0.354 4.904 4.550 -0.000 0.000 0.337 72 Y C 0.965 176.906 175.900 0.069 0.000 1.039 72 Y CA -0.749 57.419 58.100 0.112 0.000 1.109 72 Y CB 1.499 40.024 38.460 0.108 0.000 1.201 72 Y HN -0.129 nan 8.280 nan 0.000 0.458 73 A N 2.231 125.178 122.820 0.211 0.000 2.119 73 A HA 0.529 4.849 4.320 -0.000 0.000 0.216 73 A C 0.808 178.386 177.584 -0.010 0.000 1.152 73 A CA 1.145 53.169 52.037 -0.021 0.000 0.708 73 A CB -0.223 18.541 19.000 -0.394 0.000 0.805 73 A HN 0.847 nan 8.150 nan 0.000 0.460 74 A N -1.431 121.470 122.820 0.135 0.000 2.583 74 A HA 0.634 4.954 4.320 -0.000 0.000 0.292 74 A C -1.225 176.440 177.584 0.136 0.000 1.045 74 A CA -0.517 51.583 52.037 0.104 0.000 0.672 74 A CB 0.395 19.444 19.000 0.081 0.000 1.283 74 A HN 0.228 nan 8.150 nan 0.000 0.419 75 I N 0.262 120.859 120.570 0.045 0.000 2.740 75 I HA 0.662 4.832 4.170 -0.000 0.000 0.303 75 I C -0.964 175.109 176.117 -0.073 0.000 1.044 75 I CA -1.227 60.052 61.300 -0.034 0.000 1.064 75 I CB 2.272 40.212 38.000 -0.101 0.000 1.249 75 I HN 0.348 nan 8.210 nan 0.000 0.433 76 V N 2.933 122.736 119.914 -0.185 0.000 2.525 76 V HA 0.529 4.649 4.120 -0.000 0.000 0.299 76 V C 0.177 175.971 176.094 -0.499 0.000 1.034 76 V CA -0.538 61.553 62.300 -0.350 0.000 0.863 76 V CB 1.763 33.254 31.823 -0.553 0.000 0.999 76 V HN 0.907 nan 8.190 nan 0.000 0.423 77 G N 3.286 111.875 108.800 -0.351 0.000 2.322 77 G HA2 0.685 4.645 3.960 -0.000 0.000 0.309 77 G HA3 0.685 4.645 3.960 -0.000 0.000 0.309 77 G C -0.372 174.330 174.900 -0.329 0.000 1.121 77 G CA -0.111 44.810 45.100 -0.299 0.000 0.886 77 G HN 1.121 nan 8.290 nan 0.000 0.447 78 A N 1.200 123.817 122.820 -0.338 0.000 2.353 78 A HA 0.959 5.279 4.320 -0.000 0.000 0.299 78 A C -0.072 177.547 177.584 0.057 0.000 1.089 78 A CA -0.021 51.918 52.037 -0.164 0.000 0.736 78 A CB 1.427 20.265 19.000 -0.271 0.000 1.195 78 A HN 2.096 nan 8.150 nan 0.000 0.447 79 A N 1.497 124.437 122.820 0.201 0.000 2.601 79 A HA 0.729 5.049 4.320 -0.000 0.000 0.291 79 A C -1.628 176.240 177.584 0.474 0.000 1.075 79 A CA -0.401 51.809 52.037 0.289 0.000 0.671 79 A CB 0.729 19.855 19.000 0.210 0.000 1.277 79 A HN 1.423 nan 8.150 nan 0.000 0.417 80 F N 2.102 122.185 119.950 0.223 0.000 2.359 80 F HA 0.509 5.036 4.527 -0.000 0.000 0.369 80 F C -0.663 175.213 175.800 0.126 0.000 1.084 80 F CA -0.711 57.379 58.000 0.150 0.000 1.096 80 F CB 1.075 39.994 39.000 -0.136 0.000 1.335 80 F HN 0.312 nan 8.300 nan 0.000 0.457 81 V N 7.662 127.618 119.914 0.070 0.000 2.322 81 V HA 0.205 4.325 4.120 -0.000 0.000 0.258 81 V C 0.507 176.472 176.094 -0.216 0.000 1.074 81 V CA -0.165 62.119 62.300 -0.028 0.000 0.909 81 V CB 0.377 32.229 31.823 0.049 0.000 1.090 81 V HN 0.593 nan 8.190 nan 0.000 0.486 82 I N 2.962 123.289 120.570 -0.405 0.000 2.797 82 I HA 0.305 4.475 4.170 -0.000 0.000 0.310 82 I C 0.517 176.368 176.117 -0.443 0.000 0.990 82 I CA -0.369 60.592 61.300 -0.565 0.000 1.228 82 I CB 1.315 38.885 38.000 -0.717 0.000 1.406 82 I HN 0.466 nan 8.210 nan 0.000 0.534 83 D N 3.472 123.445 120.400 -0.712 0.000 2.441 83 D HA 0.106 4.746 4.640 -0.000 0.000 0.221 83 D C 1.060 177.119 176.300 -0.401 0.000 1.156 83 D CA -0.216 53.246 54.000 -0.896 0.000 0.896 83 D CB 1.415 41.542 40.800 -1.122 0.000 1.028 83 D HN 0.737 nan 8.370 nan 0.000 0.509 84 G N 2.468 111.116 108.800 -0.253 0.000 2.516 84 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.221 84 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.221 84 G C 1.224 176.044 174.900 -0.134 0.000 1.107 84 G CA 0.743 45.748 45.100 -0.158 0.000 0.747 84 G HN 0.897 nan 8.290 nan 0.000 0.567 85 G N -0.562 108.145 108.800 -0.155 0.000 2.225 85 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.254 85 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.254 85 G C 1.197 176.005 174.900 -0.152 0.000 0.988 85 G CA 0.607 45.631 45.100 -0.127 0.000 0.625 85 G HN 0.487 nan 8.290 nan 0.000 0.527 86 I N -1.204 119.247 120.570 -0.198 0.000 2.900 86 I HA 0.304 4.474 4.170 -0.000 0.000 0.251 86 I C 0.958 176.766 176.117 -0.515 0.000 1.102 86 I CA 0.366 61.424 61.300 -0.404 0.000 1.457 86 I CB 0.070 37.758 38.000 -0.519 0.000 1.285 86 I HN 0.122 nan 8.210 nan 0.000 0.459 87 Y N 0.324 120.596 120.300 -0.045 0.000 2.549 87 Y HA 0.493 5.043 4.550 0.000 0.000 0.339 87 Y C 0.026 175.933 175.900 0.011 0.000 1.053 87 Y CA -1.182 56.913 58.100 -0.009 0.000 1.105 87 Y CB 0.633 39.085 38.460 -0.013 0.000 1.258 87 Y HN -0.173 nan 8.280 nan 0.000 0.478 88 R N 2.528 123.171 120.500 0.238 0.000 2.421 88 R HA 0.020 4.360 4.340 -0.000 0.000 0.305 88 R C 0.735 177.166 176.300 0.218 0.000 1.039 88 R CA -0.129 56.093 56.100 0.203 0.000 1.003 88 R CB 0.144 30.521 30.300 0.129 0.000 0.959 88 R HN 0.823 nan 8.270 nan 0.000 0.427 89 H N 2.764 121.795 119.070 -0.064 0.000 2.403 89 H HA -0.093 4.463 4.556 0.000 0.000 0.298 89 H C 0.840 176.108 175.328 -0.099 0.000 1.059 89 H CA 1.493 57.493 56.048 -0.080 0.000 1.363 89 H CB -0.414 29.274 29.762 -0.123 0.000 1.410 89 H HN 0.706 nan 8.280 nan 0.000 0.528 90 D N 0.925 120.878 120.400 -0.744 0.000 2.133 90 D HA -0.246 4.394 4.640 -0.000 0.000 0.192 90 D C 1.876 177.964 176.300 -0.353 0.000 1.001 90 D CA 1.584 55.177 54.000 -0.679 0.000 0.844 90 D CB -1.091 39.291 40.800 -0.696 0.000 0.944 90 D HN 0.391 nan 8.370 nan 0.000 0.447 91 F N 0.648 120.529 119.950 -0.116 0.000 2.065 91 F HA -0.221 4.306 4.527 0.000 0.000 0.298 91 F C 2.676 178.449 175.800 -0.045 0.000 1.112 91 F CA 0.957 58.917 58.000 -0.067 0.000 1.212 91 F CB -0.511 38.455 39.000 -0.057 0.000 0.975 91 F HN -0.074 nan 8.300 nan 0.000 0.476 92 V N 0.037 120.027 119.914 0.127 0.000 2.307 92 V HA -0.309 3.811 4.120 -0.000 0.000 0.245 92 V C 2.574 178.732 176.094 0.105 0.000 1.045 92 V CA 1.670 64.029 62.300 0.098 0.000 1.024 92 V CB -1.437 30.389 31.823 0.005 0.000 0.651 92 V HN 0.394 nan 8.190 nan 0.000 0.449 93 A N 0.026 122.849 122.820 0.005 0.000 1.884 93 A HA -0.319 4.001 4.320 -0.000 0.000 0.219 93 A C 2.405 179.982 177.584 -0.012 0.000 1.197 93 A CA 2.997 55.015 52.037 -0.032 0.000 0.637 93 A CB -1.273 17.630 19.000 -0.162 0.000 0.827 93 A HN 0.509 nan 8.150 nan 0.000 0.450 94 T N 0.129 114.667 114.554 -0.026 0.000 2.652 94 T HA -0.061 4.289 4.350 -0.000 0.000 0.267 94 T C 2.231 176.957 174.700 0.044 0.000 1.039 94 T CA 1.991 64.091 62.100 -0.000 0.000 1.153 94 T CB -0.615 68.257 68.868 0.007 0.000 0.863 94 T HN 0.678 nan 8.240 nan 0.000 0.428 95 A N 0.653 123.532 122.820 0.098 0.000 1.986 95 A HA -0.083 4.237 4.320 -0.000 0.000 0.220 95 A C 2.528 180.159 177.584 0.077 0.000 1.171 95 A CA 1.542 53.651 52.037 0.119 0.000 0.640 95 A CB -0.880 18.264 19.000 0.240 0.000 0.811 95 A HN 0.392 nan 8.150 nan 0.000 0.451 96 V N -0.581 119.385 119.914 0.086 0.000 2.331 96 V HA -0.146 3.974 4.120 -0.000 0.000 0.242 96 V C 2.292 178.393 176.094 0.012 0.000 1.034 96 V CA 1.581 63.909 62.300 0.047 0.000 1.027 96 V CB -0.641 31.228 31.823 0.077 0.000 0.667 96 V HN 0.457 nan 8.190 nan 0.000 0.457 97 I N 1.077 121.653 120.570 0.009 0.000 2.264 97 I HA -0.214 3.956 4.170 -0.000 0.000 0.248 97 I C 2.130 178.242 176.117 -0.009 0.000 1.111 97 I CA 1.503 62.799 61.300 -0.007 0.000 1.382 97 I CB -1.075 36.918 38.000 -0.012 0.000 1.060 97 I HN 0.373 nan 8.210 nan 0.000 0.418 98 N N -0.118 118.582 118.700 -0.001 0.000 2.216 98 N HA -0.107 4.633 4.740 -0.000 0.000 0.183 98 N C 2.031 177.535 175.510 -0.011 0.000 1.017 98 N CA 0.923 53.971 53.050 -0.003 0.000 0.861 98 N CB -0.337 38.155 38.487 0.008 0.000 0.986 98 N HN 0.443 nan 8.380 nan 0.000 0.428 99 G N 1.783 110.575 108.800 -0.014 0.000 2.459 99 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.217 99 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.217 99 G C 1.489 176.366 174.900 -0.039 0.000 1.183 99 G CA 0.731 45.811 45.100 -0.034 0.000 0.776 99 G HN 0.167 nan 8.290 nan 0.000 0.552 100 M N -0.524 119.054 119.600 -0.038 0.000 2.159 100 M HA -0.025 4.455 4.480 -0.000 0.000 0.263 100 M C 2.571 178.850 176.300 -0.035 0.000 1.063 100 M CA 1.602 56.876 55.300 -0.043 0.000 1.110 100 M CB -0.333 32.239 32.600 -0.047 0.000 1.374 100 M HN 0.330 nan 8.290 nan 0.000 0.411 101 M N 0.702 120.286 119.600 -0.027 0.000 2.159 101 M HA -0.211 4.269 4.480 -0.000 0.000 0.263 101 M C 2.081 178.369 176.300 -0.021 0.000 1.063 101 M CA 1.895 57.182 55.300 -0.022 0.000 1.110 101 M CB -0.557 32.034 32.600 -0.016 0.000 1.374 101 M HN 0.262 nan 8.290 nan 0.000 0.411 102 Q N -0.814 118.972 119.800 -0.023 0.000 2.046 102 Q HA -0.141 4.199 4.340 -0.000 0.000 0.200 102 Q C 1.887 177.870 176.000 -0.027 0.000 0.975 102 Q CA 2.178 57.967 55.803 -0.023 0.000 0.836 102 Q CB -0.174 28.550 28.738 -0.024 0.000 0.896 102 Q HN 0.435 nan 8.270 nan 0.000 0.428 103 V N 1.846 121.739 119.914 -0.035 0.000 2.343 103 V HA -0.320 3.800 4.120 -0.000 0.000 0.247 103 V C 2.494 178.568 176.094 -0.033 0.000 1.051 103 V CA 2.295 64.572 62.300 -0.039 0.000 1.036 103 V CB -0.792 31.000 31.823 -0.051 0.000 0.654 103 V HN 0.609 nan 8.190 nan 0.000 0.451 104 Q N -0.385 119.396 119.800 -0.031 0.000 2.167 104 Q HA -0.143 4.197 4.340 -0.000 0.000 0.202 104 Q C 2.116 178.104 176.000 -0.020 0.000 0.970 104 Q CA 1.780 57.568 55.803 -0.025 0.000 0.855 104 Q CB -0.360 28.364 28.738 -0.024 0.000 0.911 104 Q HN 0.544 nan 8.270 nan 0.000 0.438 105 L N 0.425 121.637 121.223 -0.019 0.000 2.131 105 L HA -0.075 4.265 4.340 -0.000 0.000 0.206 105 L C 2.414 179.274 176.870 -0.016 0.000 1.087 105 L CA 1.115 55.946 54.840 -0.016 0.000 0.767 105 L CB -0.243 41.808 42.059 -0.014 0.000 0.917 105 L HN 0.325 nan 8.230 nan 0.000 0.441 106 E N -0.157 120.032 120.200 -0.019 0.000 2.017 106 E HA -0.225 4.125 4.350 -0.000 0.000 0.193 106 E C 2.015 178.605 176.600 -0.017 0.000 0.997 106 E CA 2.033 58.422 56.400 -0.018 0.000 0.804 106 E CB -0.093 29.594 29.700 -0.022 0.000 0.757 106 E HN 0.482 nan 8.360 nan 0.000 0.448 107 T N -1.556 112.987 114.554 -0.019 0.000 3.118 107 T HA -0.044 4.306 4.350 -0.000 0.000 0.260 107 T C 0.557 175.249 174.700 -0.012 0.000 1.139 107 T CA 0.469 62.560 62.100 -0.015 0.000 1.085 107 T CB -0.071 68.787 68.868 -0.017 0.000 0.934 107 T HN 0.170 nan 8.240 nan 0.000 0.518 108 E N -0.085 120.107 120.200 -0.014 0.000 2.440 108 E HA -0.137 4.213 4.350 -0.000 0.000 0.246 108 E C -1.010 175.582 176.600 -0.014 0.000 1.165 108 E CA 0.275 56.667 56.400 -0.014 0.000 0.726 108 E CB -1.567 28.125 29.700 -0.013 0.000 1.271 108 E HN 0.498 nan 8.360 nan 0.000 0.397 109 V N 0.589 120.496 119.914 -0.011 0.000 2.444 109 V HA 0.292 4.412 4.120 -0.000 0.000 0.294 109 V C -2.082 174.006 176.094 -0.010 0.000 1.022 109 V CA -1.740 60.557 62.300 -0.006 0.000 0.850 109 V CB 1.864 33.694 31.823 0.011 0.000 0.992 109 V HN -0.016 nan 8.190 nan 0.000 0.426 110 P HA 0.093 nan 4.420 nan 0.000 0.266 110 P C -0.733 176.562 177.300 -0.008 0.000 1.193 110 P CA 0.165 63.259 63.100 -0.009 0.000 0.770 110 P CB 0.492 32.188 31.700 -0.007 0.000 0.836 111 V N 3.956 123.859 119.914 -0.017 0.000 2.538 111 V HA 0.121 4.241 4.120 -0.000 0.000 0.265 111 V C -0.245 175.826 176.094 -0.040 0.000 0.977 111 V CA -0.571 61.707 62.300 -0.037 0.000 0.852 111 V CB 0.807 32.600 31.823 -0.050 0.000 1.058 111 V HN 0.341 nan 8.190 nan 0.000 0.462 112 L N 2.577 123.781 121.223 -0.032 0.000 2.456 112 L HA 0.358 4.698 4.340 -0.000 0.000 0.272 112 L C 0.841 177.663 176.870 -0.081 0.000 1.189 112 L CA 0.956 55.777 54.840 -0.031 0.000 0.846 112 L CB 1.093 43.161 42.059 0.014 0.000 1.111 112 L HN 0.613 nan 8.230 nan 0.000 0.475 113 S N 1.991 117.651 115.700 -0.067 0.000 2.438 113 S HA 0.523 4.993 4.470 -0.000 0.000 0.316 113 S C -0.098 174.444 174.600 -0.097 0.000 1.084 113 S CA -0.649 57.501 58.200 -0.083 0.000 1.107 113 S CB 0.657 63.826 63.200 -0.053 0.000 0.981 113 S HN 0.330 nan 8.310 nan 0.000 0.466 114 V N 5.965 125.802 119.914 -0.130 0.000 2.854 114 V HA 0.239 4.359 4.120 -0.000 0.000 0.366 114 V C -0.132 175.934 176.094 -0.047 0.000 1.322 114 V CA -0.267 61.951 62.300 -0.138 0.000 1.243 114 V CB 0.828 32.553 31.823 -0.164 0.000 1.337 114 V HN 0.752 nan 8.190 nan 0.000 0.585 115 V N 3.584 123.491 119.914 -0.013 0.000 2.112 115 V HA 0.261 4.381 4.120 -0.000 0.000 0.271 115 V C 0.214 176.366 176.094 0.096 0.000 1.465 115 V CA -0.181 62.161 62.300 0.070 0.000 1.419 115 V CB 0.257 32.099 31.823 0.032 0.000 1.409 115 V HN 0.292 nan 8.190 nan 0.000 0.495 116 L N 2.213 123.538 121.223 0.170 0.000 2.417 116 L HA 0.444 4.784 4.340 -0.000 0.000 0.268 116 L C 0.648 177.662 176.870 0.240 0.000 1.158 116 L CA 0.708 55.658 54.840 0.184 0.000 0.819 116 L CB 0.784 42.934 42.059 0.152 0.000 1.112 116 L HN 0.336 nan 8.230 nan 0.000 0.458 117 T N 3.745 118.361 114.554 0.104 0.000 2.892 117 T HA 0.408 4.758 4.350 -0.000 0.000 0.311 117 T C -2.236 172.434 174.700 -0.050 0.000 1.033 117 T CA -0.849 61.247 62.100 -0.008 0.000 0.991 117 T CB 1.721 70.569 68.868 -0.033 0.000 0.981 117 T HN 0.434 nan 8.240 nan 0.000 0.457 118 P HA 0.280 nan 4.420 nan 0.000 0.277 118 P C 0.571 177.786 177.300 -0.142 0.000 1.240 118 P CA -0.388 62.688 63.100 -0.039 0.000 0.798 118 P CB 1.093 32.661 31.700 -0.219 0.000 0.979 119 H N 0.138 119.224 119.070 0.027 0.000 2.387 119 H HA -0.016 4.540 4.556 0.000 0.000 0.299 119 H C 0.861 175.900 175.328 -0.482 0.000 1.090 119 H CA 1.424 57.379 56.048 -0.156 0.000 1.332 119 H CB 0.285 30.035 29.762 -0.021 0.000 1.386 119 H HN 0.535 nan 8.280 nan 0.000 0.516 120 H N -1.462 117.652 119.070 0.074 0.000 3.448 120 H HA 0.333 4.889 4.556 0.000 0.000 0.311 120 H C 0.195 175.372 175.328 -0.253 0.000 1.666 120 H CA 0.117 56.146 56.048 -0.032 0.000 1.221 120 H CB 1.631 31.440 29.762 0.079 0.000 1.749 120 H HN 0.234 nan 8.280 nan 0.000 0.659 121 S N -0.378 115.424 115.700 0.169 0.000 3.345 121 S HA -0.158 4.312 4.470 -0.000 0.000 0.804 121 S C 0.753 175.442 174.600 0.149 0.000 1.022 121 S CA 0.476 58.723 58.200 0.078 0.000 1.189 121 S CB -0.303 62.854 63.200 -0.071 0.000 0.797 121 S HN 0.915 nan 8.310 nan 0.000 0.296 122 K N 1.182 121.638 120.400 0.093 0.000 1.991 122 K HA -0.193 4.127 4.320 -0.000 0.000 0.212 122 K C 1.829 178.540 176.600 0.185 0.000 1.049 122 K CA 2.339 58.698 56.287 0.120 0.000 0.932 122 K CB -0.546 31.993 32.500 0.065 0.000 0.717 122 K HN 0.649 nan 8.250 nan 0.000 0.441 123 E N 0.047 120.327 120.200 0.133 0.000 2.086 123 E HA -0.217 4.133 4.350 -0.000 0.000 0.200 123 E C 1.930 178.734 176.600 0.340 0.000 1.012 123 E CA 1.864 58.365 56.400 0.168 0.000 0.812 123 E CB -0.494 29.247 29.700 0.069 0.000 0.743 123 E HN 0.526 nan 8.360 nan 0.000 0.453 124 H N -1.599 117.632 119.070 0.268 0.000 2.270 124 H HA -0.129 4.427 4.556 0.000 0.000 0.299 124 H C 2.204 177.856 175.328 0.540 0.000 1.077 124 H CA 1.351 57.653 56.048 0.424 0.000 1.294 124 H CB -0.126 29.851 29.762 0.358 0.000 1.371 124 H HN 0.250 nan 8.280 nan 0.000 0.491 125 H N 0.680 120.036 119.070 0.476 0.000 2.353 125 H HA -0.157 4.399 4.556 -0.000 0.000 0.298 125 H C 1.757 177.276 175.328 0.319 0.000 1.103 125 H CA 2.124 58.383 56.048 0.352 0.000 1.293 125 H CB -0.032 29.863 29.762 0.223 0.000 1.372 125 H HN 0.389 nan 8.280 nan 0.000 0.501 126 D N -0.283 120.345 120.400 0.380 0.000 2.084 126 D HA -0.191 4.449 4.640 -0.000 0.000 0.194 126 D C 2.084 178.524 176.300 0.235 0.000 0.990 126 D CA 1.179 55.345 54.000 0.277 0.000 0.826 126 D CB -0.838 40.094 40.800 0.220 0.000 0.971 126 D HN 0.379 nan 8.370 nan 0.000 0.453 127 F N 0.900 120.921 119.950 0.120 0.000 2.120 127 F HA -0.251 4.276 4.527 -0.000 0.000 0.300 127 F C 2.018 177.717 175.800 -0.169 0.000 1.095 127 F CA 1.439 59.405 58.000 -0.057 0.000 1.249 127 F CB -0.432 38.479 39.000 -0.148 0.000 0.995 127 F HN -0.158 nan 8.300 nan 0.000 0.480 128 F N -1.055 118.867 119.950 -0.047 0.000 2.335 128 F HA -0.020 4.507 4.527 0.000 0.000 0.296 128 F C 2.508 178.185 175.800 -0.206 0.000 1.091 128 F CA 1.344 59.237 58.000 -0.177 0.000 1.399 128 F CB -0.996 37.884 39.000 -0.200 0.000 1.067 128 F HN 0.092 nan 8.300 nan 0.000 0.520 129 H N 0.196 119.192 119.070 -0.123 0.000 2.387 129 H HA -0.120 4.436 4.556 -0.000 0.000 0.299 129 H C 2.113 177.405 175.328 -0.060 0.000 1.099 129 H CA 1.671 57.640 56.048 -0.133 0.000 1.315 129 H CB -0.051 29.677 29.762 -0.056 0.000 1.380 129 H HN 0.135 nan 8.280 nan 0.000 0.513 130 A N -0.571 122.209 122.820 -0.066 0.000 1.930 130 A HA -0.121 4.199 4.320 -0.000 0.000 0.215 130 A C 2.303 179.801 177.584 -0.143 0.000 1.176 130 A CA 1.341 53.313 52.037 -0.108 0.000 0.632 130 A CB -0.849 18.115 19.000 -0.061 0.000 0.819 130 A HN 0.716 nan 8.150 nan 0.000 0.445 131 H N -2.254 116.580 119.070 -0.393 0.000 2.333 131 H HA -0.098 4.458 4.556 0.000 0.000 0.302 131 H C 1.748 176.974 175.328 -0.170 0.000 1.075 131 H CA 1.383 57.199 56.048 -0.386 0.000 1.348 131 H CB -0.099 29.245 29.762 -0.697 0.000 1.393 131 H HN 0.450 nan 8.280 nan 0.000 0.509 132 F N 1.732 121.520 119.950 -0.270 0.000 2.225 132 F HA -0.217 4.310 4.527 -0.000 0.000 0.302 132 F C 2.603 178.272 175.800 -0.218 0.000 1.068 132 F CA 1.502 59.352 58.000 -0.251 0.000 1.327 132 F CB -0.259 38.603 39.000 -0.230 0.000 1.043 132 F HN 0.151 nan 8.300 nan 0.000 0.506 133 K N 0.079 120.437 120.400 -0.070 0.000 2.002 133 K HA -0.156 4.164 4.320 -0.000 0.000 0.209 133 K C 2.099 178.629 176.600 -0.118 0.000 1.048 133 K CA 1.634 57.864 56.287 -0.095 0.000 0.930 133 K CB -0.395 32.034 32.500 -0.118 0.000 0.714 133 K HN 0.086 nan 8.250 nan 0.000 0.438 134 V N 1.898 121.712 119.914 -0.166 0.000 2.237 134 V HA -0.251 3.869 4.120 -0.000 0.000 0.245 134 V C 2.354 178.298 176.094 -0.250 0.000 1.046 134 V CA 1.722 63.910 62.300 -0.187 0.000 1.007 134 V CB -0.414 31.303 31.823 -0.176 0.000 0.638 134 V HN 0.335 nan 8.190 nan 0.000 0.445 135 K N 0.311 120.465 120.400 -0.410 0.000 2.160 135 K HA -0.179 4.141 4.320 -0.000 0.000 0.206 135 K C 2.130 178.608 176.600 -0.204 0.000 1.047 135 K CA 1.611 57.664 56.287 -0.390 0.000 0.930 135 K CB -1.014 31.111 32.500 -0.625 0.000 0.720 135 K HN 0.591 nan 8.250 nan 0.000 0.450 136 G N 0.503 109.229 108.800 -0.124 0.000 2.408 136 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.217 136 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.217 136 G C 1.690 176.641 174.900 0.085 0.000 1.150 136 G CA 0.534 45.672 45.100 0.062 0.000 0.776 136 G HN 0.132 nan 8.290 nan 0.000 0.542 137 V N 0.780 120.646 119.914 -0.080 0.000 2.358 137 V HA -0.159 3.961 4.120 -0.000 0.000 0.246 137 V C 2.688 178.563 176.094 -0.366 0.000 1.047 137 V CA 2.165 64.327 62.300 -0.229 0.000 1.035 137 V CB -0.478 31.192 31.823 -0.254 0.000 0.658 137 V HN 0.477 nan 8.190 nan 0.000 0.452 138 E N 0.593 120.655 120.200 -0.231 0.000 2.038 138 E HA -0.243 4.107 4.350 -0.000 0.000 0.195 138 E C 2.349 178.936 176.600 -0.021 0.000 1.000 138 E CA 1.438 57.747 56.400 -0.151 0.000 0.803 138 E CB -0.427 29.218 29.700 -0.091 0.000 0.750 138 E HN 0.583 nan 8.360 nan 0.000 0.448 139 A N 1.622 124.481 122.820 0.064 0.000 1.948 139 A HA -0.201 4.120 4.320 -0.000 0.000 0.220 139 A C 2.423 180.248 177.584 0.402 0.000 1.177 139 A CA 1.910 54.080 52.037 0.222 0.000 0.636 139 A CB -0.765 18.377 19.000 0.236 0.000 0.815 139 A HN 0.311 nan 8.150 nan 0.000 0.449 140 A N -0.712 122.273 122.820 0.274 0.000 1.883 140 A HA -0.216 4.104 4.320 -0.000 0.000 0.217 140 A C 1.961 179.566 177.584 0.036 0.000 1.186 140 A CA 1.779 53.712 52.037 -0.173 0.000 0.624 140 A CB -1.040 17.711 19.000 -0.415 0.000 0.822 140 A HN 0.784 nan 8.150 nan 0.000 0.444 141 H N -0.934 118.141 119.070 0.007 0.000 2.326 141 H HA 0.026 4.582 4.556 -0.000 0.000 0.301 141 H C 2.566 177.925 175.328 0.053 0.000 1.081 141 H CA 0.611 56.668 56.048 0.015 0.000 1.334 141 H CB -0.043 29.725 29.762 0.010 0.000 1.385 141 H HN 0.558 nan 8.280 nan 0.000 0.504 142 A N 1.430 124.373 122.820 0.205 0.000 1.948 142 A HA -0.234 4.086 4.320 -0.000 0.000 0.220 142 A C 2.523 180.195 177.584 0.146 0.000 1.177 142 A CA 1.594 53.717 52.037 0.144 0.000 0.636 142 A CB -0.901 18.169 19.000 0.117 0.000 0.815 142 A HN 0.496 nan 8.150 nan 0.000 0.449 143 A N -0.194 122.750 122.820 0.207 0.000 1.832 143 A HA -0.026 4.294 4.320 -0.000 0.000 0.214 143 A C 2.152 179.844 177.584 0.180 0.000 1.200 143 A CA 1.441 53.615 52.037 0.229 0.000 0.610 143 A CB -0.770 18.459 19.000 0.381 0.000 0.842 143 A HN 0.461 nan 8.150 nan 0.000 0.444 144 L N -0.863 120.480 121.223 0.200 0.000 2.043 144 L HA -0.309 4.031 4.340 -0.000 0.000 0.212 144 L C 2.907 179.846 176.870 0.115 0.000 1.075 144 L CA 1.978 56.943 54.840 0.208 0.000 0.752 144 L CB -0.633 41.517 42.059 0.152 0.000 0.891 144 L HN 0.578 nan 8.230 nan 0.000 0.432 145 Q N -0.056 119.798 119.800 0.089 0.000 1.891 145 Q HA -0.269 4.071 4.340 -0.000 0.000 0.214 145 Q C 2.200 178.215 176.000 0.026 0.000 0.995 145 Q CA 2.061 57.894 55.803 0.051 0.000 0.866 145 Q CB -0.243 28.529 28.738 0.058 0.000 0.931 145 Q HN 0.281 nan 8.270 nan 0.000 0.422 146 I N -0.055 120.531 120.570 0.027 0.000 2.185 146 I HA -0.280 3.890 4.170 -0.000 0.000 0.246 146 I C 1.961 178.052 176.117 -0.045 0.000 1.088 146 I CA 1.183 62.482 61.300 -0.001 0.000 1.347 146 I CB -0.374 37.632 38.000 0.010 0.000 1.041 146 I HN 0.135 nan 8.210 nan 0.000 0.415 147 V N -0.540 119.324 119.914 -0.084 0.000 2.223 147 V HA -0.319 3.801 4.120 -0.000 0.000 0.244 147 V C 2.625 178.616 176.094 -0.172 0.000 1.045 147 V CA 2.203 64.364 62.300 -0.232 0.000 1.000 147 V CB -1.157 30.332 31.823 -0.556 0.000 0.635 147 V HN 0.586 nan 8.190 nan 0.000 0.445 148 S N -0.603 115.044 115.700 -0.089 0.000 2.374 148 S HA -0.307 4.163 4.470 -0.000 0.000 0.227 148 S C 2.052 176.637 174.600 -0.025 0.000 1.037 148 S CA 2.277 60.463 58.200 -0.024 0.000 1.024 148 S CB -0.341 62.878 63.200 0.032 0.000 0.861 148 S HN 0.666 nan 8.310 nan 0.000 0.456 149 E N 1.212 121.399 120.200 -0.022 0.000 2.051 149 E HA -0.089 4.261 4.350 -0.000 0.000 0.192 149 E C 2.280 178.865 176.600 -0.025 0.000 0.991 149 E CA 1.476 57.866 56.400 -0.016 0.000 0.799 149 E CB -0.326 29.369 29.700 -0.009 0.000 0.748 149 E HN 0.536 nan 8.360 nan 0.000 0.449 150 R N -0.102 120.374 120.500 -0.039 0.000 2.127 150 R HA -0.093 4.247 4.340 -0.000 0.000 0.238 150 R C 2.617 178.893 176.300 -0.039 0.000 1.134 150 R CA 1.251 57.327 56.100 -0.040 0.000 0.975 150 R CB -0.530 29.738 30.300 -0.054 0.000 0.865 150 R HN 0.164 nan 8.270 nan 0.000 0.447 151 S N 0.769 116.440 115.700 -0.048 0.000 2.368 151 S HA -0.168 4.302 4.470 -0.000 0.000 0.224 151 S C 2.033 176.623 174.600 -0.017 0.000 1.029 151 S CA 1.111 59.290 58.200 -0.035 0.000 0.988 151 S CB -0.033 63.146 63.200 -0.034 0.000 0.838 151 S HN 0.295 nan 8.310 nan 0.000 0.462 152 R N 0.410 120.903 120.500 -0.013 0.000 2.070 152 R HA 0.014 4.354 4.340 -0.000 0.000 0.233 152 R C 2.295 178.590 176.300 -0.007 0.000 1.137 152 R CA 1.871 57.967 56.100 -0.006 0.000 0.945 152 R CB -0.487 29.810 30.300 -0.004 0.000 0.845 152 R HN 0.498 nan 8.270 nan 0.000 0.430 153 I N 0.949 121.513 120.570 -0.010 0.000 2.335 153 I HA -0.258 3.912 4.170 -0.000 0.000 0.251 153 I C 2.511 178.623 176.117 -0.009 0.000 1.129 153 I CA 1.095 62.390 61.300 -0.009 0.000 1.402 153 I CB -0.461 37.533 38.000 -0.011 0.000 1.069 153 I HN 0.353 nan 8.210 nan 0.000 0.424 154 A N 1.033 123.845 122.820 -0.012 0.000 1.845 154 A HA 0.005 4.325 4.320 -0.000 0.000 0.215 154 A C 1.773 179.352 177.584 -0.007 0.000 1.195 154 A CA 1.382 53.413 52.037 -0.011 0.000 0.616 154 A CB -0.809 18.183 19.000 -0.014 0.000 0.832 154 A HN 0.373 nan 8.150 nan 0.000 0.443 155 A N 0.000 122.817 122.820 -0.005 0.000 2.254 155 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 155 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 155 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 155 A HN 0.000 nan 8.150 nan 0.000 0.486