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 1nc9_1_A DATA FIRST_RESID 16 DATA SEQUENCE GITGTWYNQL GSTFIVTAGA DGALTGTAES AVGNAESRYV LTGRYDSAPA DATA SEQUENCE TDGSGTALGW TVAWKNNYRN AHSATTWSGQ YVGGAEARIN TQWLLTSGTT DATA SEQUENCE EANAWKSTLV GHDTFTKVKP 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 16 G HA2 0.000 nan 3.960 nan 0.000 0.244 16 G HA3 0.000 3.953 3.960 -0.012 0.000 0.244 16 G C 0.000 174.813 174.900 -0.145 0.000 0.946 16 G CA 0.000 45.062 45.100 -0.063 0.000 0.502 17 I N 2.386 122.696 120.570 -0.434 0.000 2.439 17 I HA 0.056 4.219 4.170 -0.012 0.000 0.251 17 I C 1.158 177.307 176.117 0.052 0.000 1.139 17 I CA 0.954 62.087 61.300 -0.278 0.000 1.438 17 I CB -0.187 37.449 38.000 -0.605 0.000 1.085 17 I HN 0.104 nan 8.210 nan 0.000 0.427 18 T N 1.519 116.016 114.554 -0.094 0.000 2.928 18 T HA 0.421 4.764 4.350 -0.012 0.000 0.305 18 T C 0.293 174.961 174.700 -0.053 0.000 1.035 18 T CA 0.765 62.827 62.100 -0.064 0.000 1.145 18 T CB 0.603 69.415 68.868 -0.094 0.000 0.963 18 T HN 0.648 nan 8.240 nan 0.000 0.545 19 G N 2.098 110.850 108.800 -0.080 0.000 2.357 19 G HA2 0.230 4.183 3.960 -0.012 0.000 0.289 19 G HA3 0.230 4.183 3.960 -0.012 0.000 0.289 19 G C -0.911 173.828 174.900 -0.269 0.000 1.302 19 G CA -0.991 43.975 45.100 -0.223 0.000 0.936 19 G HN 0.671 nan 8.290 nan 0.000 0.513 20 T N 0.950 115.264 114.554 -0.400 0.000 2.749 20 T HA 0.585 4.928 4.350 -0.012 0.000 0.287 20 T C -0.924 173.405 174.700 -0.618 0.000 0.970 20 T CA 0.238 62.109 62.100 -0.383 0.000 0.980 20 T CB 0.541 69.233 68.868 -0.294 0.000 0.924 20 T HN 0.438 nan 8.240 nan 0.000 0.456 21 W N 2.244 123.331 121.300 -0.356 0.000 2.706 21 W HA 0.653 5.307 4.660 -0.010 0.000 0.346 21 W C -0.968 175.361 176.519 -0.316 0.000 1.071 21 W CA -0.932 56.282 57.345 -0.218 0.000 1.206 21 W CB 1.112 30.540 29.460 -0.054 0.000 1.413 21 W HN 0.555 nan 8.180 nan 0.000 0.542 22 Y N 1.923 122.524 120.300 0.503 0.000 2.462 22 Y HA 0.300 4.842 4.550 -0.013 0.000 0.346 22 Y C 0.454 176.497 175.900 0.239 0.000 0.976 22 Y CA -1.376 56.942 58.100 0.363 0.000 1.044 22 Y CB 1.175 39.760 38.460 0.208 0.000 1.230 22 Y HN 0.427 nan 8.280 nan 0.000 0.455 23 N N 0.773 119.600 118.700 0.212 0.000 2.476 23 N HA 0.052 4.785 4.740 -0.012 0.000 0.287 23 N C 0.727 176.244 175.510 0.012 0.000 1.262 23 N CA -0.670 52.260 53.050 -0.200 0.000 0.980 23 N CB 0.340 38.506 38.487 -0.536 0.000 1.163 23 N HN 0.678 nan 8.380 nan 0.000 0.592 24 Q N -0.766 119.017 119.800 -0.028 0.000 2.541 24 Q HA 0.004 4.337 4.340 -0.012 0.000 0.215 24 Q C 0.322 176.356 176.000 0.056 0.000 0.977 24 Q CA 1.004 56.829 55.803 0.037 0.000 0.934 24 Q CB -0.232 28.532 28.738 0.043 0.000 0.988 24 Q HN 0.632 nan 8.270 nan 0.000 0.521 25 L N -0.300 120.967 121.223 0.074 0.000 2.857 25 L HA 0.271 4.604 4.340 -0.012 0.000 0.249 25 L C 0.869 177.800 176.870 0.101 0.000 1.172 25 L CA 0.733 55.622 54.840 0.081 0.000 0.980 25 L CB 0.120 42.230 42.059 0.086 0.000 1.299 25 L HN 0.492 nan 8.230 nan 0.000 0.535 26 G N -0.231 108.646 108.800 0.130 0.000 2.241 26 G HA2 -0.270 3.683 3.960 -0.012 0.000 0.244 26 G HA3 -0.270 3.683 3.960 -0.012 0.000 0.244 26 G C 0.510 175.560 174.900 0.251 0.000 0.998 26 G CA 0.401 45.592 45.100 0.153 0.000 0.621 26 G HN 0.356 nan 8.290 nan 0.000 0.519 27 S N 1.136 117.010 115.700 0.291 0.000 2.560 27 S HA 0.504 4.967 4.470 -0.012 0.000 0.284 27 S C 0.383 175.281 174.600 0.496 0.000 1.327 27 S CA 0.806 59.231 58.200 0.375 0.000 1.055 27 S CB 1.201 64.716 63.200 0.526 0.000 0.868 27 S HN 0.495 nan 8.310 nan 0.000 0.506 28 T N 3.884 118.630 114.554 0.319 0.000 2.786 28 T HA 0.542 4.885 4.350 -0.012 0.000 0.283 28 T C -1.006 173.738 174.700 0.075 0.000 0.992 28 T CA -0.260 61.963 62.100 0.205 0.000 0.954 28 T CB 0.130 69.065 68.868 0.112 0.000 0.934 28 T HN 0.319 nan 8.240 nan 0.000 0.440 29 F N 2.689 122.593 119.950 -0.076 0.000 2.477 29 F HA 0.550 5.071 4.527 -0.010 0.000 0.335 29 F C 0.043 175.729 175.800 -0.189 0.000 1.130 29 F CA -1.438 56.462 58.000 -0.167 0.000 0.948 29 F CB 1.046 39.859 39.000 -0.313 0.000 1.154 29 F HN 0.386 nan 8.300 nan 0.000 0.439 30 I N 4.666 125.189 120.570 -0.078 0.000 2.307 30 I HA 0.452 4.615 4.170 -0.012 0.000 0.289 30 I C -0.835 175.202 176.117 -0.133 0.000 1.021 30 I CA -0.688 60.554 61.300 -0.096 0.000 1.224 30 I CB 1.071 39.009 38.000 -0.103 0.000 1.376 30 I HN 0.197 nan 8.210 nan 0.000 0.470 31 V N 4.820 124.671 119.914 -0.104 0.000 2.540 31 V HA 0.433 4.545 4.120 -0.012 0.000 0.302 31 V C -0.043 175.974 176.094 -0.129 0.000 1.035 31 V CA -0.493 61.699 62.300 -0.181 0.000 0.873 31 V CB 2.108 33.759 31.823 -0.286 0.000 0.992 31 V HN 0.648 nan 8.190 nan 0.000 0.428 32 T N 4.033 118.504 114.554 -0.138 0.000 2.770 32 T HA 0.636 4.979 4.350 -0.012 0.000 0.283 32 T C 0.056 174.685 174.700 -0.118 0.000 0.988 32 T CA -0.218 61.817 62.100 -0.108 0.000 0.957 32 T CB 1.384 70.207 68.868 -0.076 0.000 0.930 32 T HN 0.921 nan 8.240 nan 0.000 0.443 33 A N 3.123 125.851 122.820 -0.153 0.000 2.276 33 A HA 0.735 5.048 4.320 -0.012 0.000 0.300 33 A C 0.852 178.441 177.584 0.008 0.000 1.235 33 A CA -0.556 51.376 52.037 -0.175 0.000 0.867 33 A CB 0.233 18.915 19.000 -0.531 0.000 1.137 33 A HN 0.904 nan 8.150 nan 0.000 0.527 34 G N 0.182 109.058 108.800 0.127 0.000 2.547 34 G HA2 0.484 4.437 3.960 -0.012 0.000 0.291 34 G HA3 0.484 4.437 3.960 -0.012 0.000 0.291 34 G C 0.917 175.913 174.900 0.160 0.000 1.211 34 G CA 0.101 45.268 45.100 0.112 0.000 0.950 34 G HN 1.258 nan 8.290 nan 0.000 0.504 35 A N -0.553 122.316 122.820 0.082 0.000 2.169 35 A HA 0.131 4.444 4.320 -0.012 0.000 0.212 35 A C 1.411 179.004 177.584 0.015 0.000 1.153 35 A CA 1.476 53.550 52.037 0.061 0.000 0.756 35 A CB -0.006 19.015 19.000 0.033 0.000 0.813 35 A HN 0.563 nan 8.150 nan 0.000 0.471 36 D N -2.206 118.197 120.400 0.005 0.000 2.427 36 D HA 0.325 4.958 4.640 -0.012 0.000 0.224 36 D C 1.002 177.248 176.300 -0.090 0.000 1.157 36 D CA 0.382 54.359 54.000 -0.038 0.000 0.828 36 D CB -0.532 40.260 40.800 -0.014 0.000 0.974 36 D HN 0.557 nan 8.370 nan 0.000 0.498 37 G N -0.513 108.178 108.800 -0.181 0.000 2.159 37 G HA2 -0.160 3.793 3.960 -0.012 0.000 0.256 37 G HA3 -0.160 3.793 3.960 -0.012 0.000 0.256 37 G C 0.478 175.368 174.900 -0.017 0.000 0.977 37 G CA 0.029 44.890 45.100 -0.398 0.000 0.652 37 G HN 0.839 nan 8.290 nan 0.000 0.531 38 A N -0.295 122.595 122.820 0.116 0.000 2.340 38 A HA 0.782 5.095 4.320 -0.012 0.000 0.268 38 A C -0.261 177.447 177.584 0.206 0.000 1.100 38 A CA -0.114 52.005 52.037 0.137 0.000 0.803 38 A CB 0.991 20.034 19.000 0.071 0.000 1.043 38 A HN 0.914 nan 8.150 nan 0.000 0.488 39 L N 2.140 123.445 121.223 0.137 0.000 2.333 39 L HA 0.656 4.989 4.340 -0.012 0.000 0.280 39 L C 0.421 177.281 176.870 -0.017 0.000 1.004 39 L CA 0.388 55.253 54.840 0.041 0.000 0.820 39 L CB 1.701 43.796 42.059 0.061 0.000 1.247 39 L HN 0.951 nan 8.230 nan 0.000 0.416 40 T N 0.270 114.782 114.554 -0.070 0.000 2.896 40 T HA 1.008 5.351 4.350 -0.012 0.000 0.297 40 T C -0.176 174.443 174.700 -0.135 0.000 1.108 40 T CA -0.190 61.861 62.100 -0.081 0.000 1.004 40 T CB 2.322 71.161 68.868 -0.048 0.000 1.159 40 T HN 0.936 nan 8.240 nan 0.000 0.499 41 G N -0.090 108.628 108.800 -0.138 0.000 2.455 41 G HA2 0.480 4.432 3.960 -0.012 0.000 0.223 41 G HA3 0.480 4.432 3.960 -0.012 0.000 0.223 41 G C -1.276 173.531 174.900 -0.154 0.000 1.226 41 G CA -0.166 44.840 45.100 -0.157 0.000 0.948 41 G HN 0.966 nan 8.290 nan 0.000 0.478 42 T N -0.244 114.200 114.554 -0.183 0.000 2.993 42 T HA 0.742 5.085 4.350 -0.012 0.000 0.312 42 T C -0.642 173.897 174.700 -0.269 0.000 1.115 42 T CA 0.604 62.601 62.100 -0.172 0.000 1.027 42 T CB 1.343 70.138 68.868 -0.123 0.000 1.116 42 T HN 1.690 nan 8.240 nan 0.000 0.464 43 A N 3.119 125.755 122.820 -0.307 0.000 2.355 43 A HA 0.863 5.176 4.320 -0.012 0.000 0.324 43 A C -0.850 176.612 177.584 -0.203 0.000 1.117 43 A CA -0.731 50.945 52.037 -0.601 0.000 0.785 43 A CB 1.031 19.543 19.000 -0.813 0.000 1.254 43 A HN 0.711 nan 8.150 nan 0.000 0.453 44 E N 1.646 121.700 120.200 -0.243 0.000 2.255 44 E HA 0.373 4.715 4.350 -0.012 0.000 0.256 44 E C -1.046 175.583 176.600 0.049 0.000 0.887 44 E CA -0.456 55.963 56.400 0.031 0.000 0.782 44 E CB 1.310 31.016 29.700 0.009 0.000 1.214 44 E HN 0.310 nan 8.360 nan 0.000 0.417 45 S N 1.503 117.294 115.700 0.151 0.000 2.586 45 S HA 0.509 4.972 4.470 -0.012 0.000 0.274 45 S C 0.647 175.276 174.600 0.048 0.000 1.281 45 S CA 0.197 58.449 58.200 0.087 0.000 1.035 45 S CB 1.013 64.151 63.200 -0.103 0.000 0.962 45 S HN 0.607 nan 8.310 nan 0.000 0.512 46 A N 3.346 126.200 122.820 0.057 0.000 2.308 46 A HA 0.479 4.792 4.320 -0.012 0.000 0.217 46 A C 0.461 178.040 177.584 -0.008 0.000 1.216 46 A CA 0.360 52.419 52.037 0.037 0.000 0.864 46 A CB -0.362 18.679 19.000 0.069 0.000 0.902 46 A HN 1.237 nan 8.150 nan 0.000 0.499 47 V N -5.661 114.219 119.914 -0.056 0.000 3.159 47 V HA 0.908 5.021 4.120 -0.012 0.000 0.308 47 V C 0.231 176.209 176.094 -0.193 0.000 1.190 47 V CA -0.231 62.012 62.300 -0.094 0.000 1.037 47 V CB 0.913 32.692 31.823 -0.073 0.000 1.060 47 V HN 1.904 nan 8.190 nan 0.000 0.437 48 G N 2.138 110.830 108.800 -0.179 0.000 2.615 48 G HA2 -0.158 3.794 3.960 -0.012 0.000 0.218 48 G HA3 -0.158 3.794 3.960 -0.012 0.000 0.218 48 G C -0.429 174.347 174.900 -0.207 0.000 1.339 48 G CA 0.250 45.208 45.100 -0.237 0.000 0.884 48 G HN 1.959 nan 8.290 nan 0.000 0.559 49 N N 1.341 119.897 118.700 -0.241 0.000 2.918 49 N HA 0.645 5.378 4.740 -0.012 0.000 0.247 49 N C -0.026 175.407 175.510 -0.129 0.000 1.117 49 N CA 0.843 53.808 53.050 -0.142 0.000 1.005 49 N CB -0.007 38.420 38.487 -0.099 0.000 1.297 49 N HN 1.512 nan 8.380 nan 0.000 0.513 50 A N 2.252 125.032 122.820 -0.066 0.000 2.549 50 A HA 0.681 4.994 4.320 -0.012 0.000 0.297 50 A C -1.301 176.386 177.584 0.172 0.000 1.061 50 A CA -0.728 51.378 52.037 0.115 0.000 0.690 50 A CB 1.316 20.241 19.000 -0.125 0.000 1.287 50 A HN 0.572 nan 8.150 nan 0.000 0.402 51 E N 1.131 121.501 120.200 0.284 0.000 2.311 51 E HA 0.628 4.971 4.350 -0.012 0.000 0.281 51 E C -0.170 176.366 176.600 -0.106 0.000 0.905 51 E CA 0.322 56.742 56.400 0.034 0.000 0.778 51 E CB 1.397 31.061 29.700 -0.060 0.000 1.240 51 E HN 1.699 nan 8.360 nan 0.000 0.410 52 S N 1.623 117.239 115.700 -0.141 0.000 3.630 52 S HA -0.205 4.258 4.470 -0.012 0.000 0.634 52 S C -0.379 174.133 174.600 -0.148 0.000 2.333 52 S CA 0.524 58.611 58.200 -0.189 0.000 2.607 52 S CB -0.466 62.553 63.200 -0.301 0.000 0.329 52 S HN 0.797 nan 8.310 nan 0.000 1.712 53 R N -0.209 120.171 120.500 -0.199 0.000 2.486 53 R HA 0.666 4.999 4.340 -0.012 0.000 0.286 53 R C -1.293 174.822 176.300 -0.309 0.000 0.999 53 R CA -0.172 55.848 56.100 -0.134 0.000 0.993 53 R CB 0.784 31.030 30.300 -0.089 0.000 1.084 53 R HN 0.474 nan 8.270 nan 0.000 0.487 54 Y N 0.195 120.469 120.300 -0.043 0.000 2.512 54 Y HA 0.315 4.859 4.550 -0.011 0.000 0.348 54 Y C -0.261 175.546 175.900 -0.155 0.000 0.990 54 Y CA -1.175 56.871 58.100 -0.089 0.000 1.033 54 Y CB 1.616 39.985 38.460 -0.151 0.000 1.259 54 Y HN 0.155 nan 8.280 nan 0.000 0.461 55 V N 4.224 124.149 119.914 0.020 0.000 2.637 55 V HA 0.079 4.192 4.120 -0.012 0.000 0.296 55 V C -0.147 175.905 176.094 -0.070 0.000 1.046 55 V CA -0.172 62.105 62.300 -0.038 0.000 1.066 55 V CB 0.984 32.792 31.823 -0.025 0.000 0.968 55 V HN 0.598 nan 8.190 nan 0.000 0.483 56 L N 4.915 126.082 121.223 -0.093 0.000 2.341 56 L HA 0.783 5.115 4.340 -0.012 0.000 0.278 56 L C -0.298 176.540 176.870 -0.053 0.000 1.005 56 L CA 0.145 54.927 54.840 -0.097 0.000 0.818 56 L CB 2.109 44.020 42.059 -0.246 0.000 1.259 56 L HN 0.734 nan 8.230 nan 0.000 0.418 57 T N 3.085 117.659 114.554 0.033 0.000 2.912 57 T HA 0.859 5.202 4.350 -0.012 0.000 0.299 57 T C -0.500 174.289 174.700 0.149 0.000 1.052 57 T CA 0.061 62.194 62.100 0.054 0.000 0.996 57 T CB 1.564 70.457 68.868 0.043 0.000 1.070 57 T HN 0.961 nan 8.240 nan 0.000 0.465 58 G N 2.851 111.737 108.800 0.143 0.000 2.619 58 G HA2 0.707 4.660 3.960 -0.012 0.000 0.305 58 G HA3 0.707 4.660 3.960 -0.012 0.000 0.305 58 G C -1.907 173.093 174.900 0.167 0.000 1.330 58 G CA -0.780 44.444 45.100 0.207 0.000 0.789 58 G HN 0.688 nan 8.290 nan 0.000 0.487 59 R N -0.988 119.623 120.500 0.185 0.000 2.795 59 R HA 0.623 4.956 4.340 -0.012 0.000 0.275 59 R C -1.517 174.932 176.300 0.247 0.000 0.981 59 R CA -0.663 55.537 56.100 0.167 0.000 0.917 59 R CB 1.747 32.096 30.300 0.082 0.000 1.202 59 R HN 0.827 nan 8.270 nan 0.000 0.469 60 Y N -2.158 118.162 120.300 0.033 0.000 2.615 60 Y HA 0.431 4.973 4.550 -0.013 0.000 0.341 60 Y C -0.723 175.189 175.900 0.020 0.000 1.089 60 Y CA -1.742 56.375 58.100 0.028 0.000 1.049 60 Y CB 0.960 39.428 38.460 0.013 0.000 1.296 60 Y HN 0.428 nan 8.280 nan 0.000 0.470 61 D N 1.382 121.759 120.400 -0.038 0.000 2.359 61 D HA 0.115 4.748 4.640 -0.012 0.000 0.250 61 D C 0.674 176.849 176.300 -0.208 0.000 1.264 61 D CA 0.433 54.364 54.000 -0.116 0.000 0.911 61 D CB 0.637 41.447 40.800 0.016 0.000 1.056 61 D HN 0.683 nan 8.370 nan 0.000 0.499 62 S N 2.284 117.720 115.700 -0.440 0.000 2.607 62 S HA 0.173 4.636 4.470 -0.012 0.000 0.224 62 S C 0.849 175.404 174.600 -0.076 0.000 0.969 62 S CA -0.058 57.929 58.200 -0.355 0.000 0.927 62 S CB 0.186 63.138 63.200 -0.412 0.000 0.772 62 S HN 0.465 nan 8.310 nan 0.000 0.533 63 A N 2.254 125.047 122.820 -0.044 0.000 3.300 63 A HA 0.570 4.883 4.320 -0.012 0.000 0.300 63 A C -2.683 174.915 177.584 0.023 0.000 1.099 63 A CA -1.248 50.791 52.037 0.003 0.000 0.846 63 A CB 0.400 19.392 19.000 -0.012 0.000 1.255 63 A HN 0.344 nan 8.150 nan 0.000 0.519 64 P HA 0.387 nan 4.420 nan 0.000 0.272 64 P C 0.519 177.849 177.300 0.050 0.000 1.240 64 P CA 0.032 63.170 63.100 0.063 0.000 0.791 64 P CB 0.694 32.456 31.700 0.103 0.000 0.978 65 A N 1.226 124.072 122.820 0.044 0.000 2.583 65 A HA 0.110 4.423 4.320 -0.012 0.000 0.231 65 A C 1.728 179.336 177.584 0.040 0.000 1.065 65 A CA 0.822 52.880 52.037 0.036 0.000 0.760 65 A CB -0.742 18.277 19.000 0.032 0.000 1.001 65 A HN 0.715 nan 8.150 nan 0.000 0.509 66 T N -0.838 113.735 114.554 0.032 0.000 2.812 66 T HA -0.131 4.212 4.350 -0.012 0.000 0.264 66 T C 0.933 175.651 174.700 0.030 0.000 1.042 66 T CA 1.283 63.401 62.100 0.031 0.000 1.140 66 T CB -0.560 68.323 68.868 0.024 0.000 0.870 66 T HN 0.789 nan 8.240 nan 0.000 0.445 67 D N 1.899 122.315 120.400 0.026 0.000 2.400 67 D HA 0.165 4.798 4.640 -0.012 0.000 0.242 67 D C 1.531 177.844 176.300 0.022 0.000 1.077 67 D CA 0.592 54.605 54.000 0.021 0.000 0.943 67 D CB -1.268 39.543 40.800 0.018 0.000 0.882 67 D HN 0.734 nan 8.370 nan 0.000 0.529 68 G N -0.890 107.926 108.800 0.027 0.000 2.143 68 G HA2 -0.278 3.675 3.960 -0.012 0.000 0.248 68 G HA3 -0.278 3.675 3.960 -0.012 0.000 0.248 68 G C 0.296 175.209 174.900 0.022 0.000 0.991 68 G CA 0.288 45.402 45.100 0.024 0.000 0.689 68 G HN 0.477 nan 8.290 nan 0.000 0.522 69 S N -0.217 115.499 115.700 0.028 0.000 2.632 69 S HA 0.668 5.131 4.470 -0.012 0.000 0.267 69 S C 1.204 175.827 174.600 0.038 0.000 1.276 69 S CA -0.041 58.175 58.200 0.027 0.000 0.998 69 S CB 1.423 64.639 63.200 0.028 0.000 0.953 69 S HN 1.229 nan 8.310 nan 0.000 0.547 70 G N 0.217 109.038 108.800 0.035 0.000 2.653 70 G HA2 0.402 4.355 3.960 -0.012 0.000 0.265 70 G HA3 0.402 4.355 3.960 -0.012 0.000 0.265 70 G C -0.702 174.255 174.900 0.096 0.000 1.237 70 G CA -0.423 44.707 45.100 0.051 0.000 0.946 70 G HN 0.558 nan 8.290 nan 0.000 0.522 71 T N 0.946 115.594 114.554 0.157 0.000 2.781 71 T HA 0.539 4.882 4.350 -0.012 0.000 0.305 71 T C 0.614 175.415 174.700 0.168 0.000 1.001 71 T CA 0.006 62.223 62.100 0.195 0.000 0.950 71 T CB 0.817 69.870 68.868 0.309 0.000 0.955 71 T HN 0.811 nan 8.240 nan 0.000 0.471 72 A N 4.714 127.607 122.820 0.123 0.000 2.462 72 A HA 0.702 5.015 4.320 -0.012 0.000 0.243 72 A C 0.178 177.839 177.584 0.127 0.000 1.076 72 A CA -0.317 51.779 52.037 0.097 0.000 0.773 72 A CB -0.078 18.960 19.000 0.063 0.000 1.010 72 A HN 0.951 nan 8.150 nan 0.000 0.493 73 L N -0.832 120.452 121.223 0.102 0.000 2.765 73 L HA 1.007 5.340 4.340 -0.012 0.000 0.263 73 L C -0.338 176.570 176.870 0.063 0.000 1.068 73 L CA -0.537 54.383 54.840 0.134 0.000 0.903 73 L CB 1.561 43.732 42.059 0.186 0.000 1.512 73 L HN 1.172 nan 8.230 nan 0.000 0.404 74 G N -0.365 108.499 108.800 0.106 0.000 2.703 74 G HA2 0.652 4.605 3.960 -0.012 0.000 0.294 74 G HA3 0.652 4.605 3.960 -0.012 0.000 0.294 74 G C -2.463 172.553 174.900 0.194 0.000 1.451 74 G CA -0.177 44.931 45.100 0.012 0.000 0.869 74 G HN 1.250 nan 8.290 nan 0.000 0.516 75 W N -0.517 120.855 121.300 0.121 0.000 3.025 75 W HA 0.827 5.482 4.660 -0.008 0.000 0.343 75 W C -1.010 175.641 176.519 0.220 0.000 1.246 75 W CA -1.308 56.101 57.345 0.107 0.000 1.178 75 W CB 0.904 30.373 29.460 0.015 0.000 1.463 75 W HN 0.620 nan 8.180 nan 0.000 0.578 76 T N 1.454 116.295 114.554 0.478 0.000 2.900 76 T HA 0.648 4.991 4.350 -0.012 0.000 0.295 76 T C -1.541 173.338 174.700 0.298 0.000 1.044 76 T CA -0.677 61.629 62.100 0.344 0.000 0.995 76 T CB 1.954 70.917 68.868 0.157 0.000 1.072 76 T HN 0.467 nan 8.240 nan 0.000 0.473 77 V N 1.859 121.879 119.914 0.176 0.000 2.531 77 V HA 0.745 4.858 4.120 -0.012 0.000 0.301 77 V C -0.120 175.690 176.094 -0.474 0.000 1.034 77 V CA -1.003 61.168 62.300 -0.215 0.000 0.865 77 V CB 1.639 33.142 31.823 -0.533 0.000 0.995 77 V HN 1.126 nan 8.190 nan 0.000 0.424 78 A N 3.945 126.552 122.820 -0.356 0.000 2.289 78 A HA 0.552 4.864 4.320 -0.012 0.000 0.298 78 A C -0.515 176.858 177.584 -0.351 0.000 1.208 78 A CA -0.394 51.477 52.037 -0.277 0.000 0.845 78 A CB 0.157 19.116 19.000 -0.067 0.000 1.125 78 A HN 0.942 nan 8.150 nan 0.000 0.517 79 W N 2.723 123.969 121.300 -0.091 0.000 1.564 79 W HA 0.319 4.971 4.660 -0.013 0.000 0.448 79 W C 0.783 177.325 176.519 0.037 0.000 0.601 79 W CA -0.012 57.162 57.345 -0.285 0.000 2.326 79 W CB 0.102 29.348 29.460 -0.357 0.000 1.355 79 W HN 0.618 nan 8.180 nan 0.000 0.382 80 K N 2.731 123.333 120.400 0.337 0.000 2.397 80 K HA 0.287 4.600 4.320 -0.012 0.000 0.253 80 K C -0.329 176.458 176.600 0.312 0.000 0.932 80 K CA -0.524 55.943 56.287 0.301 0.000 0.795 80 K CB 0.924 33.507 32.500 0.138 0.000 1.159 80 K HN 0.166 nan 8.250 nan 0.000 0.424 81 N N 1.591 120.406 118.700 0.192 0.000 3.479 81 N HA 0.144 4.877 4.740 -0.012 0.000 0.336 81 N C -0.287 175.192 175.510 -0.052 0.000 1.623 81 N CA -0.718 52.326 53.050 -0.011 0.000 0.759 81 N CB -0.016 38.309 38.487 -0.269 0.000 2.016 81 N HN 0.573 nan 8.380 nan 0.000 0.637 82 N N -1.772 116.823 118.700 -0.175 0.000 2.494 82 N HA 0.067 4.800 4.740 -0.012 0.000 0.182 82 N C 0.292 175.593 175.510 -0.349 0.000 1.076 82 N CA 0.672 53.548 53.050 -0.290 0.000 0.908 82 N CB -0.095 38.139 38.487 -0.421 0.000 0.967 82 N HN 0.357 nan 8.380 nan 0.000 0.449 83 Y N 0.270 120.538 120.300 -0.053 0.000 2.343 83 Y HA 0.277 4.820 4.550 -0.012 0.000 0.294 83 Y C 0.689 176.589 175.900 -0.000 0.000 1.122 83 Y CA 0.310 58.391 58.100 -0.032 0.000 1.173 83 Y CB 0.426 38.856 38.460 -0.050 0.000 1.077 83 Y HN -0.196 nan 8.280 nan 0.000 0.542 84 R N -0.287 120.325 120.500 0.186 0.000 2.799 84 R HA 0.361 4.694 4.340 -0.012 0.000 0.270 84 R C -1.598 174.780 176.300 0.130 0.000 1.010 84 R CA -1.006 55.182 56.100 0.145 0.000 0.916 84 R CB 1.443 31.849 30.300 0.178 0.000 1.228 84 R HN -0.154 nan 8.270 nan 0.000 0.469 85 N N 0.244 118.958 118.700 0.024 0.000 2.519 85 N HA 0.307 5.040 4.740 -0.012 0.000 0.286 85 N C -0.872 174.486 175.510 -0.253 0.000 1.079 85 N CA -0.284 52.710 53.050 -0.093 0.000 0.878 85 N CB 2.076 40.441 38.487 -0.203 0.000 1.375 85 N HN 0.742 nan 8.380 nan 0.000 0.514 86 A N 2.343 125.103 122.820 -0.100 0.000 2.275 86 A HA 0.149 4.462 4.320 -0.012 0.000 0.212 86 A C -0.013 177.542 177.584 -0.048 0.000 1.201 86 A CA 0.032 52.016 52.037 -0.090 0.000 0.843 86 A CB -0.529 18.453 19.000 -0.030 0.000 0.873 86 A HN 0.799 nan 8.150 nan 0.000 0.492 87 H N 0.510 119.638 119.070 0.097 0.000 2.604 87 H HA -0.152 4.397 4.556 -0.012 0.000 0.321 87 H C 0.124 175.498 175.328 0.075 0.000 1.132 87 H CA 0.934 57.026 56.048 0.073 0.000 1.129 87 H CB -2.108 27.680 29.762 0.044 0.000 1.526 87 H HN 0.832 nan 8.280 nan 0.000 0.415 88 S N -1.762 114.055 115.700 0.196 0.000 2.615 88 S HA 0.919 5.382 4.470 -0.012 0.000 0.269 88 S C -0.772 173.971 174.600 0.238 0.000 1.161 88 S CA -0.464 57.849 58.200 0.188 0.000 0.817 88 S CB 3.054 66.347 63.200 0.155 0.000 1.131 88 S HN 0.983 nan 8.310 nan 0.000 0.467 89 A N 0.626 123.558 122.820 0.186 0.000 2.549 89 A HA 0.860 5.173 4.320 -0.012 0.000 0.297 89 A C -0.684 176.958 177.584 0.097 0.000 1.061 89 A CA -0.750 51.342 52.037 0.092 0.000 0.690 89 A CB 1.657 20.669 19.000 0.020 0.000 1.287 89 A HN 0.904 nan 8.150 nan 0.000 0.402 90 T N 1.778 116.357 114.554 0.042 0.000 2.856 90 T HA 0.718 5.061 4.350 -0.012 0.000 0.283 90 T C -0.145 174.475 174.700 -0.134 0.000 1.008 90 T CA -0.084 61.948 62.100 -0.113 0.000 0.997 90 T CB 1.482 70.157 68.868 -0.321 0.000 0.992 90 T HN 1.099 nan 8.240 nan 0.000 0.454 91 T N 0.219 114.669 114.554 -0.173 0.000 2.807 91 T HA 0.591 4.934 4.350 -0.012 0.000 0.279 91 T C -0.951 173.639 174.700 -0.182 0.000 0.993 91 T CA -0.847 61.215 62.100 -0.064 0.000 0.970 91 T CB 0.992 69.854 68.868 -0.010 0.000 0.950 91 T HN 0.553 nan 8.240 nan 0.000 0.441 92 W N 2.033 123.138 121.300 -0.325 0.000 2.520 92 W HA 0.587 5.239 4.660 -0.013 0.000 0.323 92 W C 0.173 176.407 176.519 -0.475 0.000 1.062 92 W CA -0.864 56.213 57.345 -0.446 0.000 1.215 92 W CB 2.148 31.010 29.460 -0.997 0.000 1.340 92 W HN 0.757 nan 8.180 nan 0.000 0.516 93 S N 2.050 117.709 115.700 -0.070 0.000 2.557 93 S HA 0.879 5.342 4.470 -0.012 0.000 0.291 93 S C -0.284 174.287 174.600 -0.048 0.000 1.116 93 S CA -0.007 58.145 58.200 -0.081 0.000 0.992 93 S CB 1.526 64.702 63.200 -0.041 0.000 1.028 93 S HN 0.770 nan 8.310 nan 0.000 0.484 94 G N 2.739 111.509 108.800 -0.049 0.000 2.435 94 G HA2 0.531 4.484 3.960 -0.012 0.000 0.296 94 G HA3 0.531 4.484 3.960 -0.012 0.000 0.296 94 G C -2.193 172.717 174.900 0.017 0.000 1.240 94 G CA -0.701 44.396 45.100 -0.006 0.000 0.872 94 G HN 0.895 nan 8.290 nan 0.000 0.480 95 Q N -1.110 118.712 119.800 0.036 0.000 2.389 95 Q HA 0.601 4.934 4.340 -0.012 0.000 0.277 95 Q C -1.826 174.223 176.000 0.081 0.000 1.082 95 Q CA -1.046 54.797 55.803 0.066 0.000 0.810 95 Q CB 2.843 31.613 28.738 0.053 0.000 1.374 95 Q HN 0.670 nan 8.270 nan 0.000 0.422 96 Y N 1.457 121.750 120.300 -0.012 0.000 2.316 96 Y HA 0.505 5.048 4.550 -0.011 0.000 0.331 96 Y C -1.330 174.588 175.900 0.031 0.000 1.083 96 Y CA -0.472 57.614 58.100 -0.025 0.000 1.206 96 Y CB 1.200 39.638 38.460 -0.038 0.000 1.195 96 Y HN 0.499 nan 8.280 nan 0.000 0.497 97 V N 7.415 126.955 119.914 -0.624 0.000 2.444 97 V HA 0.485 4.598 4.120 -0.012 0.000 0.294 97 V C 0.671 176.366 176.094 -0.666 0.000 1.022 97 V CA -0.450 61.566 62.300 -0.472 0.000 0.850 97 V CB 1.036 32.743 31.823 -0.193 0.000 0.992 97 V HN 1.094 nan 8.190 nan 0.000 0.426 98 G N 2.795 111.304 108.800 -0.485 0.000 2.583 98 G HA2 0.617 4.570 3.960 -0.012 0.000 0.275 98 G HA3 0.617 4.570 3.960 -0.012 0.000 0.275 98 G C 0.313 175.155 174.900 -0.097 0.000 1.342 98 G CA 0.420 45.388 45.100 -0.219 0.000 1.030 98 G HN 1.632 nan 8.290 nan 0.000 0.520 99 G N -3.309 105.485 108.800 -0.009 0.000 2.355 99 G HA2 0.467 4.419 3.960 -0.012 0.000 0.619 99 G HA3 0.467 4.419 3.960 -0.012 0.000 0.619 99 G C 0.684 175.599 174.900 0.024 0.000 1.337 99 G CA 0.424 45.526 45.100 0.003 0.000 0.993 99 G HN 1.576 nan 8.290 nan 0.000 0.599 100 A N -0.638 122.196 122.820 0.023 0.000 1.877 100 A HA 0.174 4.487 4.320 -0.012 0.000 0.216 100 A C 1.147 178.752 177.584 0.035 0.000 1.186 100 A CA 2.071 54.125 52.037 0.028 0.000 0.620 100 A CB -0.234 18.779 19.000 0.022 0.000 0.822 100 A HN 0.599 nan 8.150 nan 0.000 0.443 101 E N 0.691 120.913 120.200 0.037 0.000 1.986 101 E HA 0.456 4.799 4.350 -0.012 0.000 0.264 101 E C -0.494 176.150 176.600 0.073 0.000 1.023 101 E CA -0.341 56.093 56.400 0.057 0.000 0.834 101 E CB 0.756 30.489 29.700 0.056 0.000 1.111 101 E HN 0.476 nan 8.360 nan 0.000 0.417 102 A N 4.623 127.507 122.820 0.105 0.000 2.511 102 A HA 0.222 4.535 4.320 -0.012 0.000 0.242 102 A C 0.207 177.975 177.584 0.308 0.000 1.069 102 A CA 0.241 52.369 52.037 0.151 0.000 0.763 102 A CB 0.436 19.625 19.000 0.314 0.000 1.001 102 A HN 0.533 nan 8.150 nan 0.000 0.498 103 R N 1.262 121.880 120.500 0.196 0.000 2.698 103 R HA 0.536 4.869 4.340 -0.012 0.000 0.275 103 R C -1.614 174.728 176.300 0.070 0.000 1.001 103 R CA -0.634 55.612 56.100 0.243 0.000 0.896 103 R CB 1.921 32.307 30.300 0.144 0.000 1.218 103 R HN 0.681 nan 8.270 nan 0.000 0.462 104 I N 2.212 122.817 120.570 0.059 0.000 2.389 104 I HA 0.278 4.441 4.170 -0.012 0.000 0.288 104 I C -0.531 175.685 176.117 0.165 0.000 0.999 104 I CA -0.843 60.461 61.300 0.007 0.000 1.129 104 I CB 1.615 39.469 38.000 -0.243 0.000 1.288 104 I HN 0.236 nan 8.210 nan 0.000 0.444 105 N N 4.990 123.756 118.700 0.109 0.000 2.425 105 N HA 0.481 5.214 4.740 -0.012 0.000 0.268 105 N C -0.384 175.207 175.510 0.135 0.000 0.991 105 N CA -0.299 52.828 53.050 0.129 0.000 0.931 105 N CB 2.039 40.565 38.487 0.065 0.000 1.130 105 N HN 0.676 nan 8.380 nan 0.000 0.493 106 T N -1.105 113.577 114.554 0.214 0.000 2.901 106 T HA 0.485 4.828 4.350 -0.012 0.000 0.293 106 T C -0.685 174.128 174.700 0.187 0.000 1.084 106 T CA -0.909 61.312 62.100 0.202 0.000 1.008 106 T CB 2.181 71.243 68.868 0.325 0.000 1.170 106 T HN 0.177 nan 8.240 nan 0.000 0.509 107 Q N 0.926 120.784 119.800 0.098 0.000 2.345 107 Q HA 0.449 4.782 4.340 -0.012 0.000 0.268 107 Q C -1.033 174.964 176.000 -0.005 0.000 1.054 107 Q CA -0.766 55.025 55.803 -0.019 0.000 0.835 107 Q CB 2.669 31.360 28.738 -0.078 0.000 1.339 107 Q HN 0.893 nan 8.270 nan 0.000 0.447 108 W N 1.749 122.954 121.300 -0.158 0.000 2.882 108 W HA 0.735 5.392 4.660 -0.004 0.000 0.345 108 W C -1.882 174.474 176.519 -0.272 0.000 1.125 108 W CA -1.021 56.099 57.345 -0.375 0.000 1.167 108 W CB 0.846 29.830 29.460 -0.794 0.000 1.431 108 W HN 0.400 nan 8.180 nan 0.000 0.543 109 L N 3.498 124.790 121.223 0.115 0.000 2.385 109 L HA 0.445 4.778 4.340 -0.012 0.000 0.273 109 L C -1.020 175.934 176.870 0.140 0.000 0.990 109 L CA -1.046 53.860 54.840 0.109 0.000 0.821 109 L CB 2.004 44.069 42.059 0.010 0.000 1.279 109 L HN 0.297 nan 8.230 nan 0.000 0.412 110 L N 3.087 124.436 121.223 0.211 0.000 2.319 110 L HA 0.590 4.923 4.340 -0.012 0.000 0.281 110 L C -0.532 176.380 176.870 0.071 0.000 1.005 110 L CA 0.242 55.144 54.840 0.102 0.000 0.828 110 L CB 1.681 43.783 42.059 0.070 0.000 1.227 110 L HN 0.464 nan 8.230 nan 0.000 0.415 111 T N 3.160 117.745 114.554 0.053 0.000 2.797 111 T HA 0.555 4.898 4.350 -0.012 0.000 0.279 111 T C -0.133 174.594 174.700 0.046 0.000 0.991 111 T CA -0.401 61.721 62.100 0.036 0.000 0.979 111 T CB 1.243 70.128 68.868 0.028 0.000 0.943 111 T HN 0.621 nan 8.240 nan 0.000 0.444 112 S N 1.456 117.171 115.700 0.025 0.000 2.578 112 S HA 0.640 5.103 4.470 -0.012 0.000 0.283 112 S C 0.759 175.375 174.600 0.027 0.000 1.195 112 S CA -0.841 57.380 58.200 0.036 0.000 1.050 112 S CB 1.246 64.450 63.200 0.006 0.000 1.012 112 S HN 0.902 nan 8.310 nan 0.000 0.511 113 G N 1.931 110.761 108.800 0.049 0.000 2.378 113 G HA2 0.458 4.411 3.960 -0.012 0.000 0.255 113 G HA3 0.458 4.411 3.960 -0.012 0.000 0.255 113 G C 0.085 174.976 174.900 -0.014 0.000 1.270 113 G CA -0.244 44.864 45.100 0.014 0.000 0.876 113 G HN 0.695 nan 8.290 nan 0.000 0.521 114 T N -1.095 113.443 114.554 -0.027 0.000 2.864 114 T HA 0.745 5.088 4.350 -0.012 0.000 0.289 114 T C 0.550 175.233 174.700 -0.028 0.000 1.082 114 T CA -0.238 61.838 62.100 -0.040 0.000 1.009 114 T CB 1.461 70.290 68.868 -0.065 0.000 1.234 114 T HN 0.746 nan 8.240 nan 0.000 0.526 115 T N -1.029 113.511 114.554 -0.023 0.000 2.788 115 T HA 0.329 4.672 4.350 -0.012 0.000 0.287 115 T C 1.178 175.883 174.700 0.009 0.000 1.007 115 T CA -0.288 61.808 62.100 -0.006 0.000 1.005 115 T CB 0.568 69.438 68.868 0.002 0.000 1.012 115 T HN 0.729 nan 8.240 nan 0.000 0.530 116 E N 0.907 121.119 120.200 0.021 0.000 2.065 116 E HA -0.179 4.164 4.350 -0.012 0.000 0.201 116 E C 2.356 178.997 176.600 0.068 0.000 1.016 116 E CA 2.059 58.482 56.400 0.038 0.000 0.818 116 E CB -0.907 28.814 29.700 0.034 0.000 0.749 116 E HN 0.808 nan 8.360 nan 0.000 0.453 117 A N 0.323 123.186 122.820 0.072 0.000 1.972 117 A HA -0.154 4.159 4.320 -0.012 0.000 0.219 117 A C 1.679 179.374 177.584 0.185 0.000 1.169 117 A CA 1.629 53.739 52.037 0.122 0.000 0.635 117 A CB -0.318 18.741 19.000 0.098 0.000 0.810 117 A HN 0.199 nan 8.150 nan 0.000 0.446 118 N N -0.363 118.379 118.700 0.070 0.000 2.280 118 N HA 0.187 4.920 4.740 -0.012 0.000 0.192 118 N C 1.453 176.843 175.510 -0.200 0.000 1.109 118 N CA 0.793 53.801 53.050 -0.069 0.000 0.855 118 N CB 0.003 38.430 38.487 -0.100 0.000 0.974 118 N HN 0.435 nan 8.380 nan 0.000 0.482 119 A N 1.323 124.126 122.820 -0.029 0.000 2.070 119 A HA -0.127 4.186 4.320 -0.012 0.000 0.220 119 A C 1.868 179.434 177.584 -0.030 0.000 1.159 119 A CA 0.747 52.764 52.037 -0.034 0.000 0.656 119 A CB -0.919 18.101 19.000 0.032 0.000 0.800 119 A HN 0.616 nan 8.150 nan 0.000 0.453 120 W N 1.042 122.344 121.300 0.005 0.000 2.421 120 W HA -0.087 4.565 4.660 -0.014 0.000 0.270 120 W C 0.620 177.142 176.519 0.004 0.000 1.233 120 W CA 1.144 58.491 57.345 0.003 0.000 1.226 120 W CB -0.521 28.940 29.460 0.001 0.000 1.121 120 W HN 0.512 nan 8.180 nan 0.000 0.579 121 K N 1.104 120.995 120.400 -0.849 0.000 2.726 121 K HA 0.286 4.598 4.320 -0.012 0.000 0.209 121 K C 0.983 177.337 176.600 -0.411 0.000 1.082 121 K CA 0.456 56.264 56.287 -0.798 0.000 1.081 121 K CB 0.055 31.643 32.500 -1.520 0.000 0.830 121 K HN -0.047 nan 8.250 nan 0.000 0.470 122 S N -0.748 114.808 115.700 -0.240 0.000 2.548 122 S HA 0.053 4.516 4.470 -0.012 0.000 0.215 122 S C 0.221 174.779 174.600 -0.071 0.000 0.976 122 S CA -0.237 57.881 58.200 -0.138 0.000 0.908 122 S CB 0.046 63.193 63.200 -0.089 0.000 0.781 122 S HN 0.179 nan 8.310 nan 0.000 0.519 123 T N 2.554 117.074 114.554 -0.057 0.000 2.840 123 T HA 0.551 4.894 4.350 -0.012 0.000 0.287 123 T C -0.632 174.068 174.700 0.001 0.000 0.991 123 T CA -0.569 61.525 62.100 -0.010 0.000 0.964 123 T CB 1.409 70.276 68.868 -0.001 0.000 0.954 123 T HN 0.199 nan 8.240 nan 0.000 0.438 124 L N 2.754 124.008 121.223 0.051 0.000 2.399 124 L HA 0.827 5.160 4.340 -0.012 0.000 0.265 124 L C -0.155 176.733 176.870 0.031 0.000 1.089 124 L CA -0.973 53.913 54.840 0.076 0.000 0.802 124 L CB 1.509 43.689 42.059 0.202 0.000 1.180 124 L HN 0.332 nan 8.230 nan 0.000 0.454 125 V N 0.956 120.751 119.914 -0.199 0.000 2.841 125 V HA 0.967 5.080 4.120 -0.012 0.000 0.310 125 V C -0.336 175.166 176.094 -0.988 0.000 1.090 125 V CA 0.180 62.187 62.300 -0.488 0.000 0.930 125 V CB 1.779 33.432 31.823 -0.283 0.000 1.014 125 V HN 0.867 nan 8.190 nan 0.000 0.425 126 G N 3.998 111.762 108.800 -1.726 0.000 2.634 126 G HA2 0.674 4.627 3.960 -0.012 0.000 0.309 126 G HA3 0.674 4.627 3.960 -0.012 0.000 0.309 126 G C -1.666 172.437 174.900 -1.328 0.000 1.299 126 G CA -0.201 43.901 45.100 -1.663 0.000 0.798 126 G HN 1.626 nan 8.290 nan 0.000 0.490 127 H N -1.247 117.437 119.070 -0.643 0.000 2.759 127 H HA 0.773 5.325 4.556 -0.008 0.000 0.354 127 H C -1.948 173.480 175.328 0.167 0.000 1.074 127 H CA -0.949 54.981 56.048 -0.197 0.000 1.226 127 H CB 2.336 32.023 29.762 -0.124 0.000 1.648 127 H HN 0.251 nan 8.280 nan 0.000 0.529 128 D N 2.296 122.950 120.400 0.423 0.000 2.498 128 D HA 0.344 4.976 4.640 -0.012 0.000 0.247 128 D C -0.551 175.814 176.300 0.108 0.000 1.070 128 D CA -0.470 53.689 54.000 0.266 0.000 0.842 128 D CB 2.300 43.308 40.800 0.347 0.000 1.361 128 D HN 0.636 nan 8.370 nan 0.000 0.484 129 T N 2.481 117.008 114.554 -0.045 0.000 2.772 129 T HA 0.412 4.755 4.350 -0.012 0.000 0.288 129 T C -0.342 174.268 174.700 -0.151 0.000 0.994 129 T CA -0.417 61.687 62.100 0.007 0.000 0.951 129 T CB 0.067 68.979 68.868 0.074 0.000 0.933 129 T HN 0.048 nan 8.240 nan 0.000 0.447 130 F N 1.781 121.799 119.950 0.114 0.000 2.404 130 F HA 0.586 5.105 4.527 -0.013 0.000 0.339 130 F C 1.125 177.146 175.800 0.369 0.000 1.105 130 F CA -0.587 57.521 58.000 0.179 0.000 1.087 130 F CB 1.672 40.670 39.000 -0.004 0.000 1.143 130 F HN 0.325 nan 8.300 nan 0.000 0.491 131 T N 2.149 117.086 114.554 0.638 0.000 2.906 131 T HA 0.243 4.586 4.350 -0.012 0.000 0.295 131 T C 0.623 175.612 174.700 0.482 0.000 1.061 131 T CA -0.880 61.553 62.100 0.555 0.000 1.000 131 T CB 1.858 70.915 68.868 0.315 0.000 1.103 131 T HN 0.488 nan 8.240 nan 0.000 0.486 132 K N 1.037 121.514 120.400 0.129 0.000 2.487 132 K HA 0.165 4.478 4.320 -0.012 0.000 0.192 132 K C 0.073 176.744 176.600 0.119 0.000 1.027 132 K CA 0.352 56.553 56.287 -0.144 0.000 1.054 132 K CB 0.179 32.429 32.500 -0.416 0.000 0.824 132 K HN 0.295 nan 8.250 nan 0.000 0.510 133 V N 1.608 121.630 119.914 0.181 0.000 2.384 133 V HA 0.217 4.330 4.120 -0.012 0.000 0.287 133 V C -0.047 176.049 176.094 0.002 0.000 1.020 133 V CA -1.225 61.126 62.300 0.086 0.000 0.850 133 V CB 1.525 33.373 31.823 0.042 0.000 0.987 133 V HN 0.010 nan 8.190 nan 0.000 0.436 134 K N 6.553 126.725 120.400 -0.379 0.000 2.416 134 K HA 0.331 4.643 4.320 -0.012 0.000 0.283 134 K C -1.737 174.722 176.600 -0.236 0.000 1.037 134 K CA -0.864 55.027 56.287 -0.661 0.000 0.995 134 K CB 0.624 32.536 32.500 -0.979 0.000 0.938 134 K HN 0.647 nan 8.250 nan 0.000 0.475 135 P HA 0.000 nan 4.420 nan 0.000 0.216 135 P CA 0.000 63.074 63.100 -0.043 0.000 0.800 135 P CB 0.000 31.708 31.700 0.013 0.000 0.726