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 1lcv_1_A DATA FIRST_RESID 15 DATA SEQUENCE AGITGTWYNQ LGSTFIVTAG ADGALTGTYE SAVGNAESRY VLTGRYDSAP DATA SEQUENCE ATDGSGTALG WTVAWKNNYR NAHSATTWSG QYVGGAEARI NTQWLLTSGT DATA SEQUENCE TEANAWKSTL VGHDTFTKVK P 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 15 A HA 0.000 nan 4.320 nan 0.000 0.244 15 A C 0.000 177.532 177.584 -0.086 0.000 1.274 15 A CA 0.000 52.003 52.037 -0.057 0.000 0.836 15 A CB 0.000 18.994 19.000 -0.010 0.000 0.831 16 G N 1.147 109.913 108.800 -0.058 0.000 4.365 16 G HA2 -0.303 3.657 3.960 0.001 0.000 0.214 16 G HA3 -0.303 3.657 3.960 0.001 0.000 0.214 16 G C 1.288 176.096 174.900 -0.153 0.000 1.450 16 G CA 0.607 45.700 45.100 -0.013 0.000 0.937 16 G HN 1.065 nan 8.290 nan 0.000 0.625 17 I N 2.231 122.495 120.570 -0.509 0.000 2.226 17 I HA -0.029 4.142 4.170 0.001 0.000 0.245 17 I C 1.546 177.597 176.117 -0.110 0.000 1.100 17 I CA 1.423 62.451 61.300 -0.453 0.000 1.374 17 I CB -0.700 36.865 38.000 -0.726 0.000 1.057 17 I HN 0.308 nan 8.210 nan 0.000 0.413 18 T N 1.674 116.114 114.554 -0.189 0.000 2.902 18 T HA 0.401 4.751 4.350 0.001 0.000 0.301 18 T C 0.302 174.951 174.700 -0.084 0.000 1.012 18 T CA 0.736 62.740 62.100 -0.161 0.000 1.151 18 T CB 0.728 69.499 68.868 -0.162 0.000 0.946 18 T HN 0.685 nan 8.240 nan 0.000 0.542 19 G N 2.362 111.091 108.800 -0.119 0.000 2.339 19 G HA2 0.275 4.235 3.960 0.001 0.000 0.275 19 G HA3 0.275 4.235 3.960 0.001 0.000 0.275 19 G C -0.966 173.815 174.900 -0.198 0.000 1.323 19 G CA -0.935 44.060 45.100 -0.176 0.000 0.927 19 G HN 0.689 nan 8.290 nan 0.000 0.486 20 T N 0.597 114.978 114.554 -0.289 0.000 2.794 20 T HA 0.656 5.007 4.350 0.001 0.000 0.280 20 T C -1.173 173.315 174.700 -0.353 0.000 0.987 20 T CA 0.162 62.099 62.100 -0.271 0.000 0.993 20 T CB 0.947 69.686 68.868 -0.215 0.000 0.939 20 T HN 0.483 nan 8.240 nan 0.000 0.449 21 W N 1.552 122.631 121.300 -0.369 0.000 2.962 21 W HA 0.685 5.346 4.660 0.002 0.000 0.341 21 W C -1.289 175.077 176.519 -0.255 0.000 1.155 21 W CA -0.923 56.354 57.345 -0.114 0.000 1.165 21 W CB 1.179 30.699 29.460 0.099 0.000 1.435 21 W HN 0.548 nan 8.180 nan 0.000 0.546 22 Y N 1.668 122.290 120.300 0.537 0.000 2.524 22 Y HA 0.337 4.887 4.550 0.001 0.000 0.347 22 Y C 0.293 176.369 175.900 0.294 0.000 1.005 22 Y CA -1.214 57.103 58.100 0.362 0.000 1.025 22 Y CB 1.695 40.259 38.460 0.174 0.000 1.275 22 Y HN 0.447 nan 8.280 nan 0.000 0.460 23 N N 0.199 119.018 118.700 0.198 0.000 2.563 23 N HA 0.119 4.859 4.740 0.001 0.000 0.288 23 N C 0.634 176.155 175.510 0.019 0.000 1.246 23 N CA -0.803 52.154 53.050 -0.155 0.000 0.946 23 N CB 0.450 38.532 38.487 -0.675 0.000 1.213 23 N HN 0.600 nan 8.380 nan 0.000 0.578 24 Q N -0.218 119.578 119.800 -0.006 0.000 2.439 24 Q HA -0.050 4.291 4.340 0.001 0.000 0.211 24 Q C 0.891 176.919 176.000 0.046 0.000 0.978 24 Q CA 1.358 57.184 55.803 0.039 0.000 0.897 24 Q CB -0.637 28.130 28.738 0.048 0.000 0.956 24 Q HN 0.770 nan 8.270 nan 0.000 0.483 25 L N -0.626 120.627 121.223 0.051 0.000 2.477 25 L HA 0.240 4.581 4.340 0.001 0.000 0.220 25 L C 1.215 178.130 176.870 0.074 0.000 1.106 25 L CA 0.524 55.401 54.840 0.062 0.000 0.851 25 L CB -0.012 42.091 42.059 0.074 0.000 0.994 25 L HN 0.458 nan 8.230 nan 0.000 0.462 26 G N -0.478 108.383 108.800 0.101 0.000 2.144 26 G HA2 -0.225 3.735 3.960 0.001 0.000 0.218 26 G HA3 -0.225 3.735 3.960 0.001 0.000 0.218 26 G C 0.185 175.201 174.900 0.193 0.000 0.988 26 G CA 0.079 45.252 45.100 0.122 0.000 0.659 26 G HN 0.244 nan 8.290 nan 0.000 0.522 27 S N 0.407 116.221 115.700 0.190 0.000 2.601 27 S HA 0.653 5.124 4.470 0.001 0.000 0.271 27 S C 0.423 175.090 174.600 0.111 0.000 1.305 27 S CA 0.281 58.568 58.200 0.146 0.000 1.022 27 S CB 1.479 64.789 63.200 0.182 0.000 0.940 27 S HN 0.427 nan 8.310 nan 0.000 0.525 28 T N 2.815 117.308 114.554 -0.101 0.000 2.797 28 T HA 0.502 4.852 4.350 0.001 0.000 0.279 28 T C -1.143 173.300 174.700 -0.428 0.000 0.991 28 T CA -0.282 61.660 62.100 -0.262 0.000 0.979 28 T CB 0.454 69.245 68.868 -0.129 0.000 0.943 28 T HN 0.432 nan 8.240 nan 0.000 0.444 29 F N 5.110 124.736 119.950 -0.541 0.000 2.513 29 F HA 0.527 5.055 4.527 0.001 0.000 0.358 29 F C -1.444 174.142 175.800 -0.355 0.000 1.118 29 F CA -1.947 55.739 58.000 -0.524 0.000 1.037 29 F CB 0.442 39.071 39.000 -0.619 0.000 1.276 29 F HN 0.315 nan 8.300 nan 0.000 0.446 30 I N 7.296 127.581 120.570 -0.475 0.000 2.321 30 I HA 0.489 4.659 4.170 0.001 0.000 0.291 30 I C -0.493 175.220 176.117 -0.674 0.000 0.998 30 I CA -0.790 60.227 61.300 -0.473 0.000 1.227 30 I CB 0.956 38.801 38.000 -0.259 0.000 1.368 30 I HN 0.384 nan 8.210 nan 0.000 0.466 31 V N 6.173 125.648 119.914 -0.733 0.000 3.049 31 V HA 0.665 4.785 4.120 0.001 0.000 0.309 31 V C -0.651 175.183 176.094 -0.433 0.000 1.148 31 V CA -0.101 61.769 62.300 -0.716 0.000 0.990 31 V CB 2.839 33.937 31.823 -1.208 0.000 1.039 31 V HN 0.873 nan 8.190 nan 0.000 0.430 32 T N 4.435 118.785 114.554 -0.339 0.000 2.879 32 T HA 0.727 5.077 4.350 0.001 0.000 0.290 32 T C -0.527 174.032 174.700 -0.234 0.000 0.993 32 T CA 0.040 61.996 62.100 -0.240 0.000 0.975 32 T CB 1.484 70.254 68.868 -0.162 0.000 0.981 32 T HN 1.126 nan 8.240 nan 0.000 0.439 33 A N 2.566 125.237 122.820 -0.248 0.000 2.252 33 A HA 0.750 5.070 4.320 0.001 0.000 0.309 33 A C 0.766 178.343 177.584 -0.012 0.000 1.285 33 A CA -0.588 51.297 52.037 -0.253 0.000 0.900 33 A CB 0.179 18.818 19.000 -0.601 0.000 1.157 33 A HN 0.954 nan 8.150 nan 0.000 0.536 34 G N 0.536 109.399 108.800 0.105 0.000 2.539 34 G HA2 0.469 4.430 3.960 0.001 0.000 0.258 34 G HA3 0.469 4.430 3.960 0.001 0.000 0.258 34 G C 0.993 175.988 174.900 0.159 0.000 1.202 34 G CA 0.106 45.267 45.100 0.101 0.000 0.851 34 G HN 1.312 nan 8.290 nan 0.000 0.556 35 A N 0.475 123.342 122.820 0.078 0.000 2.172 35 A HA 0.013 4.333 4.320 0.001 0.000 0.216 35 A C 1.692 179.275 177.584 -0.001 0.000 1.154 35 A CA 1.701 53.768 52.037 0.051 0.000 0.701 35 A CB -0.113 18.902 19.000 0.026 0.000 0.789 35 A HN 0.627 nan 8.150 nan 0.000 0.465 36 D N -2.204 118.196 120.400 0.000 0.000 2.339 36 D HA 0.264 4.904 4.640 0.001 0.000 0.217 36 D C 1.087 177.336 176.300 -0.086 0.000 1.050 36 D CA 0.706 54.685 54.000 -0.035 0.000 0.856 36 D CB -0.527 40.267 40.800 -0.011 0.000 0.922 36 D HN 0.678 nan 8.370 nan 0.000 0.518 37 G N -0.391 108.323 108.800 -0.143 0.000 2.141 37 G HA2 -0.071 3.890 3.960 0.001 0.000 0.231 37 G HA3 -0.071 3.890 3.960 0.001 0.000 0.231 37 G C 0.333 175.259 174.900 0.043 0.000 0.984 37 G CA -0.008 44.870 45.100 -0.370 0.000 0.660 37 G HN 0.791 nan 8.290 nan 0.000 0.525 38 A N -0.101 122.822 122.820 0.172 0.000 2.303 38 A HA 0.865 5.186 4.320 0.001 0.000 0.317 38 A C 0.056 177.751 177.584 0.184 0.000 1.149 38 A CA -0.346 51.789 52.037 0.163 0.000 0.822 38 A CB 0.852 19.900 19.000 0.079 0.000 1.131 38 A HN 0.817 nan 8.150 nan 0.000 0.493 39 L N 1.960 123.250 121.223 0.112 0.000 2.362 39 L HA 0.666 5.006 4.340 0.001 0.000 0.275 39 L C 0.071 176.925 176.870 -0.027 0.000 0.998 39 L CA -0.457 54.380 54.840 -0.006 0.000 0.820 39 L CB 2.362 44.414 42.059 -0.011 0.000 1.270 39 L HN 0.936 nan 8.230 nan 0.000 0.415 40 T N -0.695 113.803 114.554 -0.093 0.000 2.903 40 T HA 0.950 5.300 4.350 0.001 0.000 0.299 40 T C -0.248 174.362 174.700 -0.149 0.000 1.093 40 T CA -0.269 61.783 62.100 -0.080 0.000 1.002 40 T CB 2.673 71.510 68.868 -0.051 0.000 1.127 40 T HN 0.939 nan 8.240 nan 0.000 0.488 41 G N 0.650 109.380 108.800 -0.117 0.000 2.367 41 G HA2 0.547 4.507 3.960 0.001 0.000 0.272 41 G HA3 0.547 4.507 3.960 0.001 0.000 0.272 41 G C -0.875 173.985 174.900 -0.067 0.000 1.271 41 G CA -0.068 44.941 45.100 -0.152 0.000 0.893 41 G HN 1.697 nan 8.290 nan 0.000 0.485 42 T N -2.694 111.824 114.554 -0.060 0.000 2.909 42 T HA 0.695 5.045 4.350 0.001 0.000 0.299 42 T C -1.623 173.163 174.700 0.143 0.000 1.073 42 T CA -0.606 61.527 62.100 0.055 0.000 0.999 42 T CB 2.458 71.347 68.868 0.035 0.000 1.098 42 T HN 1.246 nan 8.240 nan 0.000 0.477 43 Y N 0.384 120.762 120.300 0.131 0.000 2.462 43 Y HA 0.644 5.195 4.550 0.002 0.000 0.346 43 Y C -0.503 175.586 175.900 0.316 0.000 0.976 43 Y CA -0.936 57.284 58.100 0.201 0.000 1.044 43 Y CB 2.142 40.703 38.460 0.169 0.000 1.230 43 Y HN 0.929 nan 8.280 nan 0.000 0.455 44 E N 3.265 123.557 120.200 0.153 0.000 2.216 44 E HA 0.305 4.655 4.350 0.001 0.000 0.260 44 E C -1.411 175.369 176.600 0.299 0.000 0.880 44 E CA -0.488 56.105 56.400 0.322 0.000 0.765 44 E CB 1.473 31.281 29.700 0.179 0.000 1.174 44 E HN 0.566 nan 8.360 nan 0.000 0.417 45 S N 2.426 118.419 115.700 0.488 0.000 2.537 45 S HA 0.405 4.876 4.470 0.001 0.000 0.275 45 S C 0.733 175.437 174.600 0.174 0.000 1.272 45 S CA 0.144 58.556 58.200 0.353 0.000 1.050 45 S CB 1.298 64.581 63.200 0.138 0.000 0.961 45 S HN 0.633 nan 8.310 nan 0.000 0.496 46 A N 3.978 126.878 122.820 0.133 0.000 2.132 46 A HA 0.387 4.708 4.320 0.001 0.000 0.213 46 A C 0.734 178.338 177.584 0.033 0.000 1.154 46 A CA 0.749 52.837 52.037 0.085 0.000 0.753 46 A CB -0.337 18.716 19.000 0.087 0.000 0.826 46 A HN 1.143 nan 8.150 nan 0.000 0.469 47 V N -5.502 114.408 119.914 -0.007 0.000 3.158 47 V HA 0.909 5.029 4.120 0.001 0.000 0.311 47 V C 0.350 176.350 176.094 -0.156 0.000 1.181 47 V CA -0.438 61.825 62.300 -0.062 0.000 1.054 47 V CB 0.701 32.491 31.823 -0.055 0.000 1.085 47 V HN 1.871 nan 8.190 nan 0.000 0.446 48 G N 1.584 110.288 108.800 -0.160 0.000 2.760 48 G HA2 -0.193 3.767 3.960 0.001 0.000 0.246 48 G HA3 -0.193 3.767 3.960 0.001 0.000 0.246 48 G C -0.395 174.388 174.900 -0.195 0.000 1.359 48 G CA 0.173 45.133 45.100 -0.232 0.000 0.861 48 G HN 1.960 nan 8.290 nan 0.000 0.541 49 N N 0.988 119.556 118.700 -0.220 0.000 2.895 49 N HA 0.587 5.328 4.740 0.001 0.000 0.277 49 N C 0.130 175.568 175.510 -0.120 0.000 1.185 49 N CA 1.142 54.114 53.050 -0.130 0.000 1.106 49 N CB -0.366 38.057 38.487 -0.107 0.000 1.422 49 N HN 1.556 nan 8.380 nan 0.000 0.521 50 A N 2.136 124.929 122.820 -0.046 0.000 2.604 50 A HA 0.665 4.985 4.320 0.001 0.000 0.295 50 A C -1.356 176.374 177.584 0.243 0.000 1.067 50 A CA -0.860 51.248 52.037 0.119 0.000 0.683 50 A CB 1.183 20.103 19.000 -0.134 0.000 1.281 50 A HN 0.597 nan 8.150 nan 0.000 0.407 51 E N 0.780 121.250 120.200 0.450 0.000 2.352 51 E HA 0.655 5.006 4.350 0.001 0.000 0.280 51 E C -0.146 176.625 176.600 0.285 0.000 0.930 51 E CA -0.060 56.511 56.400 0.284 0.000 0.765 51 E CB 1.577 31.361 29.700 0.140 0.000 1.219 51 E HN 1.966 nan 8.360 nan 0.000 0.434 52 S N 0.730 116.542 115.700 0.186 0.000 3.569 52 S HA -0.209 4.261 4.470 0.001 0.000 0.635 52 S C -0.523 174.195 174.600 0.196 0.000 2.396 52 S CA 0.672 58.950 58.200 0.129 0.000 2.612 52 S CB -0.362 62.889 63.200 0.084 0.000 0.331 52 S HN 0.716 nan 8.310 nan 0.000 1.764 53 R N 0.141 120.701 120.500 0.100 0.000 2.457 53 R HA 0.578 4.918 4.340 0.001 0.000 0.284 53 R C -1.161 175.116 176.300 -0.038 0.000 1.024 53 R CA -0.211 55.973 56.100 0.139 0.000 1.025 53 R CB 0.562 30.918 30.300 0.095 0.000 1.063 53 R HN 0.461 nan 8.270 nan 0.000 0.493 54 Y N 0.002 120.406 120.300 0.173 0.000 2.446 54 Y HA 0.261 4.811 4.550 0.001 0.000 0.345 54 Y C 0.195 176.122 175.900 0.045 0.000 0.984 54 Y CA -1.025 57.132 58.100 0.095 0.000 1.058 54 Y CB 1.536 40.027 38.460 0.051 0.000 1.220 54 Y HN 0.202 nan 8.280 nan 0.000 0.455 55 V N 4.720 124.709 119.914 0.126 0.000 2.715 55 V HA 0.220 4.340 4.120 0.001 0.000 0.299 55 V C -0.206 175.929 176.094 0.067 0.000 1.054 55 V CA -0.149 62.192 62.300 0.068 0.000 1.077 55 V CB 0.605 32.444 31.823 0.027 0.000 0.972 55 V HN 0.585 nan 8.190 nan 0.000 0.484 56 L N 2.713 123.973 121.223 0.063 0.000 2.371 56 L HA 0.996 5.337 4.340 0.001 0.000 0.262 56 L C -0.566 176.347 176.870 0.071 0.000 1.006 56 L CA -0.278 54.618 54.840 0.093 0.000 0.818 56 L CB 2.322 44.460 42.059 0.131 0.000 1.354 56 L HN 0.563 nan 8.230 nan 0.000 0.415 57 T N 0.617 115.245 114.554 0.123 0.000 2.993 57 T HA 0.868 5.218 4.350 0.001 0.000 0.312 57 T C -0.523 174.285 174.700 0.179 0.000 1.115 57 T CA 0.239 62.401 62.100 0.103 0.000 1.027 57 T CB 1.163 70.072 68.868 0.068 0.000 1.116 57 T HN 1.360 nan 8.240 nan 0.000 0.464 58 G N 2.973 111.875 108.800 0.170 0.000 2.782 58 G HA2 0.801 4.761 3.960 0.001 0.000 0.304 58 G HA3 0.801 4.761 3.960 0.001 0.000 0.304 58 G C -1.825 173.187 174.900 0.187 0.000 1.315 58 G CA -0.778 44.459 45.100 0.228 0.000 0.791 58 G HN 0.706 nan 8.290 nan 0.000 0.519 59 R N -1.167 119.466 120.500 0.221 0.000 2.707 59 R HA 0.539 4.879 4.340 0.001 0.000 0.272 59 R C -1.734 174.746 176.300 0.301 0.000 1.011 59 R CA -0.619 55.610 56.100 0.215 0.000 0.893 59 R CB 1.708 32.078 30.300 0.117 0.000 1.233 59 R HN 0.856 nan 8.270 nan 0.000 0.464 60 Y N -2.149 118.181 120.300 0.049 0.000 2.625 60 Y HA 0.459 5.009 4.550 0.000 0.000 0.338 60 Y C -0.790 175.133 175.900 0.039 0.000 1.123 60 Y CA -1.729 56.401 58.100 0.051 0.000 1.046 60 Y CB 0.886 39.365 38.460 0.032 0.000 1.299 60 Y HN 0.420 nan 8.280 nan 0.000 0.464 61 D N 1.288 121.674 120.400 -0.024 0.000 2.359 61 D HA 0.136 4.776 4.640 0.001 0.000 0.250 61 D C 0.591 176.742 176.300 -0.249 0.000 1.264 61 D CA 0.412 54.342 54.000 -0.115 0.000 0.911 61 D CB 0.729 41.544 40.800 0.025 0.000 1.056 61 D HN 0.675 nan 8.370 nan 0.000 0.499 62 S N 2.265 117.686 115.700 -0.465 0.000 2.660 62 S HA 0.234 4.704 4.470 0.001 0.000 0.223 62 S C 0.803 175.336 174.600 -0.111 0.000 0.963 62 S CA -0.149 57.815 58.200 -0.393 0.000 0.932 62 S CB 0.210 63.149 63.200 -0.435 0.000 0.775 62 S HN 0.469 nan 8.310 nan 0.000 0.531 63 A N 1.527 124.310 122.820 -0.062 0.000 3.409 63 A HA 0.623 4.943 4.320 0.001 0.000 0.282 63 A C -2.894 174.702 177.584 0.019 0.000 1.064 63 A CA -1.162 50.870 52.037 -0.010 0.000 0.889 63 A CB 0.203 19.191 19.000 -0.022 0.000 1.251 63 A HN 0.303 nan 8.150 nan 0.000 0.538 64 P HA 0.397 nan 4.420 nan 0.000 0.271 64 P C 0.376 177.710 177.300 0.057 0.000 1.244 64 P CA -0.103 63.040 63.100 0.071 0.000 0.793 64 P CB 0.644 32.414 31.700 0.117 0.000 0.984 65 A N 0.570 123.423 122.820 0.055 0.000 2.440 65 A HA 0.267 4.587 4.320 0.001 0.000 0.251 65 A C 1.298 178.911 177.584 0.049 0.000 1.089 65 A CA 0.240 52.303 52.037 0.044 0.000 0.779 65 A CB -0.600 18.424 19.000 0.040 0.000 1.022 65 A HN 0.669 nan 8.150 nan 0.000 0.492 66 T N -0.412 114.166 114.554 0.041 0.000 3.308 66 T HA 0.032 4.383 4.350 0.001 0.000 0.255 66 T C 0.315 175.038 174.700 0.039 0.000 1.162 66 T CA 0.649 62.775 62.100 0.042 0.000 1.031 66 T CB -0.981 67.908 68.868 0.034 0.000 0.973 66 T HN 0.754 nan 8.240 nan 0.000 0.544 67 D N 0.878 121.300 120.400 0.037 0.000 2.507 67 D HA 0.365 5.005 4.640 0.001 0.000 0.280 67 D C 1.482 177.803 176.300 0.036 0.000 1.219 67 D CA -0.508 53.511 54.000 0.032 0.000 1.085 67 D CB -0.316 40.501 40.800 0.028 0.000 1.134 67 D HN 0.060 nan 8.370 nan 0.000 0.583 68 G N -1.025 107.793 108.800 0.030 0.000 3.155 68 G HA2 0.089 4.049 3.960 0.001 0.000 0.213 68 G HA3 0.089 4.049 3.960 0.001 0.000 0.213 68 G C 0.206 175.124 174.900 0.030 0.000 1.196 68 G CA -0.194 44.923 45.100 0.027 0.000 0.846 68 G HN 0.294 nan 8.290 nan 0.000 0.516 69 S N -0.586 115.137 115.700 0.038 0.000 2.593 69 S HA 0.515 4.986 4.470 0.001 0.000 0.269 69 S C 0.963 175.597 174.600 0.057 0.000 1.334 69 S CA -0.083 58.144 58.200 0.045 0.000 1.015 69 S CB 1.371 64.600 63.200 0.049 0.000 0.912 69 S HN 0.401 nan 8.310 nan 0.000 0.541 70 G N 0.344 109.181 108.800 0.062 0.000 2.528 70 G HA2 0.478 4.438 3.960 0.001 0.000 0.289 70 G HA3 0.478 4.438 3.960 0.001 0.000 0.289 70 G C -0.836 174.145 174.900 0.135 0.000 1.192 70 G CA -0.559 44.591 45.100 0.083 0.000 0.921 70 G HN 0.568 nan 8.290 nan 0.000 0.512 71 T N 0.946 115.627 114.554 0.211 0.000 2.753 71 T HA 0.546 4.897 4.350 0.001 0.000 0.297 71 T C 0.605 175.443 174.700 0.230 0.000 0.981 71 T CA -0.064 62.184 62.100 0.248 0.000 0.956 71 T CB 1.071 70.158 68.868 0.365 0.000 0.936 71 T HN 0.816 nan 8.240 nan 0.000 0.463 72 A N 4.075 127.000 122.820 0.175 0.000 2.462 72 A HA 0.615 4.936 4.320 0.001 0.000 0.243 72 A C -0.117 177.587 177.584 0.201 0.000 1.076 72 A CA -0.199 51.934 52.037 0.159 0.000 0.773 72 A CB -0.350 18.717 19.000 0.112 0.000 1.010 72 A HN 0.812 nan 8.150 nan 0.000 0.493 73 L N -0.998 120.347 121.223 0.204 0.000 2.765 73 L HA 1.030 5.371 4.340 0.001 0.000 0.263 73 L C -0.205 176.805 176.870 0.233 0.000 1.068 73 L CA -0.082 54.909 54.840 0.252 0.000 0.903 73 L CB 1.038 43.267 42.059 0.283 0.000 1.512 73 L HN 1.365 nan 8.230 nan 0.000 0.404 74 G N -1.240 107.733 108.800 0.289 0.000 2.667 74 G HA2 0.621 4.581 3.960 0.001 0.000 0.294 74 G HA3 0.621 4.581 3.960 0.001 0.000 0.294 74 G C -2.516 172.603 174.900 0.364 0.000 1.467 74 G CA -0.032 45.200 45.100 0.219 0.000 0.852 74 G HN 1.600 nan 8.290 nan 0.000 0.521 75 W N -0.049 121.318 121.300 0.112 0.000 3.137 75 W HA 0.805 5.466 4.660 0.002 0.000 0.324 75 W C -0.912 175.699 176.519 0.153 0.000 1.253 75 W CA -1.188 56.212 57.345 0.092 0.000 1.183 75 W CB 0.957 30.436 29.460 0.032 0.000 1.424 75 W HN 0.598 nan 8.180 nan 0.000 0.566 76 T N 1.618 116.331 114.554 0.266 0.000 2.932 76 T HA 0.726 5.077 4.350 0.001 0.000 0.289 76 T C -1.396 173.383 174.700 0.132 0.000 1.039 76 T CA -0.738 61.428 62.100 0.111 0.000 1.024 76 T CB 1.883 70.769 68.868 0.029 0.000 1.090 76 T HN 0.488 nan 8.240 nan 0.000 0.496 77 V N 1.468 121.333 119.914 -0.081 0.000 2.624 77 V HA 0.606 4.726 4.120 0.001 0.000 0.294 77 V C -0.402 175.312 176.094 -0.634 0.000 1.077 77 V CA -1.070 61.034 62.300 -0.327 0.000 0.905 77 V CB 1.512 33.026 31.823 -0.516 0.000 1.025 77 V HN 1.135 nan 8.190 nan 0.000 0.440 78 A N 4.126 126.708 122.820 -0.397 0.000 2.320 78 A HA 0.574 4.894 4.320 0.001 0.000 0.287 78 A C -0.429 176.943 177.584 -0.354 0.000 1.181 78 A CA -0.308 51.544 52.037 -0.308 0.000 0.831 78 A CB 0.182 19.130 19.000 -0.088 0.000 1.102 78 A HN 0.912 nan 8.150 nan 0.000 0.513 79 W N 2.758 124.039 121.300 -0.032 0.000 1.303 79 W HA 0.335 4.995 4.660 -0.001 0.000 0.478 79 W C 0.788 177.409 176.519 0.171 0.000 0.604 79 W CA 0.167 57.448 57.345 -0.106 0.000 2.319 79 W CB 0.013 29.327 29.460 -0.244 0.000 1.443 79 W HN 0.618 nan 8.180 nan 0.000 0.249 80 K N 3.032 123.707 120.400 0.458 0.000 2.581 80 K HA 0.186 4.506 4.320 0.001 0.000 0.249 80 K C -0.712 175.998 176.600 0.183 0.000 0.966 80 K CA -0.509 55.961 56.287 0.305 0.000 0.811 80 K CB 0.819 33.397 32.500 0.130 0.000 1.223 80 K HN 0.227 nan 8.250 nan 0.000 0.438 81 N N 1.448 120.154 118.700 0.009 0.000 3.439 81 N HA 0.182 4.922 4.740 0.001 0.000 0.343 81 N C -0.289 175.076 175.510 -0.242 0.000 1.597 81 N CA -0.824 52.102 53.050 -0.208 0.000 0.733 81 N CB -0.004 38.185 38.487 -0.497 0.000 1.973 81 N HN 0.520 nan 8.380 nan 0.000 0.646 82 N N -1.629 116.798 118.700 -0.455 0.000 2.515 82 N HA 0.085 4.825 4.740 0.001 0.000 0.191 82 N C -0.299 174.784 175.510 -0.712 0.000 1.182 82 N CA 0.464 53.170 53.050 -0.573 0.000 0.879 82 N CB -0.076 37.999 38.487 -0.687 0.000 0.984 82 N HN 0.365 nan 8.380 nan 0.000 0.453 83 Y N -0.446 119.823 120.300 -0.051 0.000 2.652 83 Y HA 0.379 4.930 4.550 0.001 0.000 0.275 83 Y C 0.540 176.448 175.900 0.013 0.000 1.133 83 Y CA -0.230 57.858 58.100 -0.021 0.000 1.246 83 Y CB 0.667 39.109 38.460 -0.029 0.000 1.334 83 Y HN -0.209 nan 8.280 nan 0.000 0.493 84 R N 0.261 120.856 120.500 0.159 0.000 2.707 84 R HA 0.399 4.740 4.340 0.001 0.000 0.272 84 R C -1.624 174.762 176.300 0.144 0.000 1.011 84 R CA -0.886 55.306 56.100 0.153 0.000 0.893 84 R CB 1.966 32.396 30.300 0.217 0.000 1.233 84 R HN -0.118 nan 8.270 nan 0.000 0.464 85 N N 0.430 119.150 118.700 0.034 0.000 2.480 85 N HA 0.305 5.045 4.740 0.001 0.000 0.289 85 N C -0.792 174.575 175.510 -0.238 0.000 1.073 85 N CA -0.195 52.806 53.050 -0.082 0.000 0.885 85 N CB 2.146 40.501 38.487 -0.220 0.000 1.421 85 N HN 0.741 nan 8.380 nan 0.000 0.503 86 A N 2.286 125.059 122.820 -0.079 0.000 2.308 86 A HA 0.158 4.479 4.320 0.001 0.000 0.217 86 A C -0.001 177.574 177.584 -0.016 0.000 1.216 86 A CA 0.126 52.121 52.037 -0.069 0.000 0.864 86 A CB -0.448 18.544 19.000 -0.013 0.000 0.902 86 A HN 0.814 nan 8.150 nan 0.000 0.499 87 H N 0.427 119.563 119.070 0.110 0.000 2.748 87 H HA -0.145 4.411 4.556 0.001 0.000 0.322 87 H C 0.086 175.458 175.328 0.074 0.000 1.208 87 H CA 0.840 56.933 56.048 0.075 0.000 1.151 87 H CB -2.182 27.605 29.762 0.042 0.000 1.505 87 H HN 0.808 nan 8.280 nan 0.000 0.429 88 S N -1.713 114.112 115.700 0.208 0.000 2.625 88 S HA 0.935 5.405 4.470 0.001 0.000 0.271 88 S C -0.666 174.071 174.600 0.227 0.000 1.161 88 S CA -0.459 57.859 58.200 0.197 0.000 0.820 88 S CB 3.215 66.520 63.200 0.176 0.000 1.137 88 S HN 0.954 nan 8.310 nan 0.000 0.470 89 A N 0.661 123.566 122.820 0.142 0.000 2.520 89 A HA 0.832 5.152 4.320 0.001 0.000 0.298 89 A C -0.633 176.928 177.584 -0.039 0.000 1.051 89 A CA -0.705 51.318 52.037 -0.023 0.000 0.690 89 A CB 1.649 20.611 19.000 -0.063 0.000 1.281 89 A HN 0.846 nan 8.150 nan 0.000 0.402 90 T N 1.846 116.290 114.554 -0.183 0.000 2.856 90 T HA 0.763 5.113 4.350 0.001 0.000 0.283 90 T C -0.209 174.215 174.700 -0.461 0.000 1.008 90 T CA -0.154 61.721 62.100 -0.375 0.000 0.997 90 T CB 1.562 70.025 68.868 -0.674 0.000 0.992 90 T HN 1.073 nan 8.240 nan 0.000 0.454 91 T N -0.082 114.198 114.554 -0.457 0.000 2.848 91 T HA 0.583 4.934 4.350 0.001 0.000 0.285 91 T C -1.136 173.314 174.700 -0.416 0.000 0.995 91 T CA -0.856 61.057 62.100 -0.312 0.000 0.970 91 T CB 1.096 69.871 68.868 -0.155 0.000 0.976 91 T HN 0.545 nan 8.240 nan 0.000 0.441 92 W N 1.955 122.869 121.300 -0.643 0.000 2.478 92 W HA 0.587 5.248 4.660 0.002 0.000 0.318 92 W C 0.076 176.280 176.519 -0.526 0.000 1.062 92 W CA -0.812 56.111 57.345 -0.704 0.000 1.210 92 W CB 2.163 30.678 29.460 -1.574 0.000 1.325 92 W HN 0.697 nan 8.180 nan 0.000 0.496 93 S N 2.090 117.762 115.700 -0.046 0.000 2.519 93 S HA 0.853 5.323 4.470 0.001 0.000 0.309 93 S C -0.065 174.570 174.600 0.057 0.000 1.100 93 S CA -0.040 58.160 58.200 -0.001 0.000 1.059 93 S CB 1.191 64.390 63.200 -0.002 0.000 1.008 93 S HN 0.742 nan 8.310 nan 0.000 0.478 94 G N 2.915 111.771 108.800 0.095 0.000 2.510 94 G HA2 0.543 4.503 3.960 0.001 0.000 0.277 94 G HA3 0.543 4.503 3.960 0.001 0.000 0.277 94 G C -2.110 172.881 174.900 0.151 0.000 1.223 94 G CA -0.684 44.493 45.100 0.129 0.000 0.887 94 G HN 0.829 nan 8.290 nan 0.000 0.485 95 Q N -1.222 118.678 119.800 0.167 0.000 2.377 95 Q HA 0.607 4.948 4.340 0.001 0.000 0.279 95 Q C -1.919 174.204 176.000 0.206 0.000 1.049 95 Q CA -1.033 54.877 55.803 0.179 0.000 0.825 95 Q CB 2.716 31.535 28.738 0.135 0.000 1.401 95 Q HN 0.717 nan 8.270 nan 0.000 0.404 96 Y N 1.178 121.534 120.300 0.093 0.000 2.310 96 Y HA 0.584 5.134 4.550 0.000 0.000 0.326 96 Y C -1.369 174.604 175.900 0.121 0.000 1.151 96 Y CA -0.646 57.503 58.100 0.082 0.000 1.195 96 Y CB 1.546 40.037 38.460 0.052 0.000 1.210 96 Y HN 0.490 nan 8.280 nan 0.000 0.483 97 V N 7.161 126.719 119.914 -0.594 0.000 2.419 97 V HA 0.448 4.568 4.120 0.001 0.000 0.287 97 V C 0.528 176.197 176.094 -0.709 0.000 1.017 97 V CA -0.401 61.617 62.300 -0.471 0.000 0.844 97 V CB 0.795 32.531 31.823 -0.145 0.000 1.011 97 V HN 1.111 nan 8.190 nan 0.000 0.429 98 G N 2.564 110.926 108.800 -0.731 0.000 2.525 98 G HA2 0.706 4.666 3.960 0.001 0.000 0.276 98 G HA3 0.706 4.666 3.960 0.001 0.000 0.276 98 G C 0.434 175.282 174.900 -0.086 0.000 1.388 98 G CA 0.475 45.378 45.100 -0.329 0.000 1.050 98 G HN 1.576 nan 8.290 nan 0.000 0.520 99 G N -2.258 106.551 108.800 0.015 0.000 2.342 99 G HA2 0.388 4.349 3.960 0.001 0.000 0.220 99 G HA3 0.388 4.349 3.960 0.001 0.000 0.220 99 G C 1.000 175.915 174.900 0.025 0.000 1.243 99 G CA 0.740 45.852 45.100 0.019 0.000 1.083 99 G HN 1.639 nan 8.290 nan 0.000 0.500 100 A N -0.314 122.517 122.820 0.017 0.000 1.845 100 A HA 0.216 4.536 4.320 0.001 0.000 0.215 100 A C 1.230 178.821 177.584 0.011 0.000 1.195 100 A CA 2.220 54.265 52.037 0.013 0.000 0.616 100 A CB -0.455 18.551 19.000 0.011 0.000 0.832 100 A HN 0.723 nan 8.150 nan 0.000 0.443 101 E N 0.630 120.841 120.200 0.018 0.000 2.136 101 E HA 0.494 4.844 4.350 0.001 0.000 0.246 101 E C -0.480 176.150 176.600 0.049 0.000 1.017 101 E CA -0.439 55.978 56.400 0.029 0.000 0.883 101 E CB 0.691 30.413 29.700 0.036 0.000 1.199 101 E HN 0.512 nan 8.360 nan 0.000 0.447 102 A N 3.845 126.699 122.820 0.056 0.000 2.477 102 A HA 0.258 4.578 4.320 0.001 0.000 0.246 102 A C 0.145 177.920 177.584 0.318 0.000 1.078 102 A CA -0.012 52.103 52.037 0.131 0.000 0.770 102 A CB 0.385 19.523 19.000 0.230 0.000 1.011 102 A HN 0.412 nan 8.150 nan 0.000 0.494 103 R N 1.099 121.797 120.500 0.330 0.000 2.808 103 R HA 0.601 4.942 4.340 0.001 0.000 0.272 103 R C -1.460 175.050 176.300 0.350 0.000 0.995 103 R CA -0.606 55.763 56.100 0.449 0.000 0.917 103 R CB 1.752 32.199 30.300 0.245 0.000 1.217 103 R HN 0.683 nan 8.270 nan 0.000 0.471 104 I N 2.583 123.361 120.570 0.347 0.000 2.466 104 I HA 0.245 4.416 4.170 0.001 0.000 0.279 104 I C -0.606 175.716 176.117 0.342 0.000 1.033 104 I CA -0.675 60.756 61.300 0.219 0.000 1.123 104 I CB 1.523 39.492 38.000 -0.051 0.000 1.237 104 I HN 0.194 nan 8.210 nan 0.000 0.460 105 N N 5.206 124.059 118.700 0.255 0.000 2.419 105 N HA 0.411 5.151 4.740 0.001 0.000 0.264 105 N C -0.162 175.499 175.510 0.253 0.000 1.031 105 N CA -0.109 53.086 53.050 0.242 0.000 0.951 105 N CB 2.034 40.614 38.487 0.155 0.000 1.101 105 N HN 0.604 nan 8.380 nan 0.000 0.488 106 T N -0.882 113.862 114.554 0.316 0.000 2.887 106 T HA 0.513 4.863 4.350 0.001 0.000 0.292 106 T C -0.658 174.201 174.700 0.265 0.000 1.087 106 T CA -0.854 61.428 62.100 0.304 0.000 1.009 106 T CB 2.233 71.365 68.868 0.441 0.000 1.203 106 T HN 0.304 nan 8.240 nan 0.000 0.518 107 Q N 0.762 120.663 119.800 0.168 0.000 2.347 107 Q HA 0.473 4.813 4.340 0.001 0.000 0.271 107 Q C -1.282 174.705 176.000 -0.021 0.000 1.064 107 Q CA -0.920 54.887 55.803 0.008 0.000 0.800 107 Q CB 2.494 31.205 28.738 -0.044 0.000 1.304 107 Q HN 0.837 nan 8.270 nan 0.000 0.438 108 W N 2.607 123.800 121.300 -0.178 0.000 2.929 108 W HA 0.792 5.452 4.660 -0.000 0.000 0.345 108 W C -1.800 174.523 176.519 -0.325 0.000 1.151 108 W CA -1.126 55.971 57.345 -0.413 0.000 1.111 108 W CB 0.801 29.721 29.460 -0.899 0.000 1.449 108 W HN 0.419 nan 8.180 nan 0.000 0.572 109 L N 3.029 124.294 121.223 0.070 0.000 2.406 109 L HA 0.361 4.701 4.340 0.001 0.000 0.272 109 L C -1.044 175.855 176.870 0.048 0.000 0.980 109 L CA -0.924 53.948 54.840 0.054 0.000 0.831 109 L CB 1.895 43.928 42.059 -0.044 0.000 1.253 109 L HN 0.286 nan 8.230 nan 0.000 0.406 110 L N 3.203 124.510 121.223 0.140 0.000 2.295 110 L HA 0.576 4.916 4.340 0.001 0.000 0.281 110 L C -0.376 176.504 176.870 0.017 0.000 1.018 110 L CA 0.336 55.188 54.840 0.019 0.000 0.841 110 L CB 1.534 43.574 42.059 -0.033 0.000 1.218 110 L HN 0.449 nan 8.230 nan 0.000 0.424 111 T N 3.148 117.703 114.554 0.002 0.000 2.795 111 T HA 0.543 4.893 4.350 0.001 0.000 0.282 111 T C -0.037 174.670 174.700 0.012 0.000 0.980 111 T CA -0.344 61.754 62.100 -0.003 0.000 1.012 111 T CB 1.103 69.965 68.868 -0.010 0.000 0.936 111 T HN 0.659 nan 8.240 nan 0.000 0.457 112 S N 1.468 117.164 115.700 -0.007 0.000 2.565 112 S HA 0.634 5.104 4.470 0.001 0.000 0.290 112 S C 0.732 175.332 174.600 0.000 0.000 1.150 112 S CA -0.882 57.322 58.200 0.007 0.000 1.058 112 S CB 1.369 64.555 63.200 -0.022 0.000 1.032 112 S HN 0.902 nan 8.310 nan 0.000 0.510 113 G N 1.882 110.698 108.800 0.028 0.000 2.378 113 G HA2 0.470 4.430 3.960 0.001 0.000 0.255 113 G HA3 0.470 4.430 3.960 0.001 0.000 0.255 113 G C 0.021 174.903 174.900 -0.029 0.000 1.270 113 G CA -0.179 44.921 45.100 -0.001 0.000 0.876 113 G HN 0.730 nan 8.290 nan 0.000 0.521 114 T N -1.426 113.102 114.554 -0.042 0.000 2.816 114 T HA 0.710 5.060 4.350 0.001 0.000 0.299 114 T C 0.321 174.995 174.700 -0.043 0.000 1.230 114 T CA -0.233 61.834 62.100 -0.055 0.000 1.007 114 T CB 1.399 70.217 68.868 -0.083 0.000 1.289 114 T HN 0.851 nan 8.240 nan 0.000 0.508 115 T N -0.576 113.956 114.554 -0.037 0.000 2.828 115 T HA 0.334 4.684 4.350 0.001 0.000 0.290 115 T C 1.167 175.864 174.700 -0.005 0.000 1.019 115 T CA -0.571 61.518 62.100 -0.019 0.000 1.031 115 T CB 0.524 69.386 68.868 -0.010 0.000 1.001 115 T HN 0.638 nan 8.240 nan 0.000 0.531 116 E N 0.934 121.140 120.200 0.009 0.000 2.097 116 E HA -0.209 4.141 4.350 0.001 0.000 0.196 116 E C 2.440 179.074 176.600 0.056 0.000 1.000 116 E CA 1.673 58.089 56.400 0.027 0.000 0.804 116 E CB -0.822 28.894 29.700 0.026 0.000 0.740 116 E HN 0.854 nan 8.360 nan 0.000 0.454 117 A N 1.613 124.469 122.820 0.060 0.000 1.933 117 A HA -0.146 4.174 4.320 0.001 0.000 0.218 117 A C 1.765 179.445 177.584 0.160 0.000 1.175 117 A CA 1.232 53.335 52.037 0.110 0.000 0.628 117 A CB -0.218 18.834 19.000 0.086 0.000 0.814 117 A HN 0.128 nan 8.150 nan 0.000 0.444 118 N N -0.269 118.451 118.700 0.035 0.000 2.280 118 N HA 0.200 4.940 4.740 0.001 0.000 0.192 118 N C 1.545 176.903 175.510 -0.253 0.000 1.109 118 N CA 0.757 53.726 53.050 -0.135 0.000 0.855 118 N CB 0.074 38.469 38.487 -0.154 0.000 0.974 118 N HN 0.447 nan 8.380 nan 0.000 0.482 119 A N 1.902 124.684 122.820 -0.064 0.000 1.917 119 A HA -0.172 4.148 4.320 0.001 0.000 0.219 119 A C 1.977 179.524 177.584 -0.061 0.000 1.182 119 A CA 1.326 53.336 52.037 -0.045 0.000 0.633 119 A CB -1.155 17.866 19.000 0.036 0.000 0.819 119 A HN 0.677 nan 8.150 nan 0.000 0.448 120 W N 1.139 122.436 121.300 -0.006 0.000 2.359 120 W HA -0.160 4.499 4.660 -0.003 0.000 0.275 120 W C 0.834 177.348 176.519 -0.008 0.000 1.217 120 W CA 1.319 58.660 57.345 -0.007 0.000 1.196 120 W CB -0.508 28.947 29.460 -0.008 0.000 1.129 120 W HN 0.527 nan 8.180 nan 0.000 0.566 121 K N 1.298 121.166 120.400 -0.887 0.000 2.726 121 K HA 0.272 4.593 4.320 0.001 0.000 0.209 121 K C 1.123 177.471 176.600 -0.420 0.000 1.082 121 K CA 0.545 56.346 56.287 -0.809 0.000 1.081 121 K CB 0.003 31.618 32.500 -1.476 0.000 0.830 121 K HN -0.013 nan 8.250 nan 0.000 0.470 122 S N -0.445 115.101 115.700 -0.256 0.000 2.501 122 S HA 0.022 4.493 4.470 0.001 0.000 0.220 122 S C 0.393 174.938 174.600 -0.091 0.000 0.997 122 S CA -0.057 58.051 58.200 -0.153 0.000 0.919 122 S CB -0.021 63.116 63.200 -0.104 0.000 0.778 122 S HN 0.208 nan 8.310 nan 0.000 0.523 123 T N 2.711 117.220 114.554 -0.075 0.000 2.815 123 T HA 0.591 4.942 4.350 0.001 0.000 0.289 123 T C -0.627 174.056 174.700 -0.027 0.000 1.000 123 T CA -0.560 61.517 62.100 -0.037 0.000 0.958 123 T CB 1.398 70.251 68.868 -0.026 0.000 0.944 123 T HN 0.193 nan 8.240 nan 0.000 0.442 124 L N 2.851 124.081 121.223 0.012 0.000 2.360 124 L HA 0.795 5.135 4.340 0.001 0.000 0.271 124 L C -0.123 176.737 176.870 -0.017 0.000 1.057 124 L CA -0.991 53.867 54.840 0.030 0.000 0.803 124 L CB 1.546 43.688 42.059 0.138 0.000 1.207 124 L HN 0.333 nan 8.230 nan 0.000 0.445 125 V N 1.391 121.174 119.914 -0.218 0.000 2.735 125 V HA 0.969 5.090 4.120 0.001 0.000 0.310 125 V C -0.196 175.313 176.094 -0.976 0.000 1.061 125 V CA 0.173 62.176 62.300 -0.495 0.000 0.913 125 V CB 1.687 33.336 31.823 -0.290 0.000 1.005 125 V HN 0.858 nan 8.190 nan 0.000 0.428 126 G N 4.114 111.852 108.800 -1.769 0.000 2.731 126 G HA2 0.731 4.692 3.960 0.001 0.000 0.309 126 G HA3 0.731 4.692 3.960 0.001 0.000 0.309 126 G C -1.543 172.539 174.900 -1.362 0.000 1.273 126 G CA -0.139 43.891 45.100 -1.784 0.000 0.798 126 G HN 1.629 nan 8.290 nan 0.000 0.509 127 H N -1.353 117.318 119.070 -0.665 0.000 3.087 127 H HA 0.693 5.249 4.556 0.000 0.000 0.348 127 H C -2.102 173.358 175.328 0.221 0.000 1.092 127 H CA -0.951 54.997 56.048 -0.166 0.000 1.285 127 H CB 1.853 31.541 29.762 -0.122 0.000 1.875 127 H HN 0.307 nan 8.280 nan 0.000 0.512 128 D N 2.097 122.778 120.400 0.468 0.000 2.457 128 D HA 0.465 5.106 4.640 0.001 0.000 0.240 128 D C -0.449 175.957 176.300 0.176 0.000 1.041 128 D CA -0.496 53.678 54.000 0.290 0.000 0.861 128 D CB 2.345 43.298 40.800 0.255 0.000 1.394 128 D HN 0.610 nan 8.370 nan 0.000 0.473 129 T N 1.409 115.973 114.554 0.017 0.000 2.792 129 T HA 0.481 4.832 4.350 0.001 0.000 0.280 129 T C -0.570 174.122 174.700 -0.015 0.000 0.990 129 T CA -0.440 61.723 62.100 0.104 0.000 0.960 129 T CB 0.313 69.266 68.868 0.141 0.000 0.939 129 T HN 0.062 nan 8.240 nan 0.000 0.439 130 F N 1.640 121.762 119.950 0.287 0.000 2.443 130 F HA 0.512 5.039 4.527 0.000 0.000 0.335 130 F C 0.999 177.121 175.800 0.537 0.000 1.104 130 F CA -0.693 57.537 58.000 0.384 0.000 1.013 130 F CB 1.804 40.997 39.000 0.322 0.000 1.136 130 F HN 0.327 nan 8.300 nan 0.000 0.470 131 T N 3.218 118.180 114.554 0.680 0.000 2.807 131 T HA 0.259 4.609 4.350 0.001 0.000 0.279 131 T C -0.502 174.412 174.700 0.357 0.000 0.993 131 T CA -0.899 61.485 62.100 0.474 0.000 0.970 131 T CB 1.328 70.360 68.868 0.273 0.000 0.950 131 T HN 0.432 nan 8.240 nan 0.000 0.441 132 K N 2.268 122.587 120.400 -0.135 0.000 2.174 132 K HA 0.548 4.868 4.320 0.001 0.000 0.275 132 K C -0.480 175.925 176.600 -0.324 0.000 1.015 132 K CA -0.595 55.219 56.287 -0.788 0.000 0.933 132 K CB 1.050 32.553 32.500 -1.661 0.000 1.025 132 K HN 0.406 nan 8.250 nan 0.000 0.463 133 V N 4.554 124.311 119.914 -0.262 0.000 2.427 133 V HA 0.226 4.347 4.120 0.001 0.000 0.286 133 V C -0.414 175.595 176.094 -0.143 0.000 1.034 133 V CA -0.721 61.524 62.300 -0.091 0.000 0.893 133 V CB 1.187 33.056 31.823 0.077 0.000 0.982 133 V HN 0.845 nan 8.190 nan 0.000 0.452 134 K N 8.798 129.138 120.400 -0.099 0.000 2.367 134 K HA 0.133 4.454 4.320 0.001 0.000 0.275 134 K C -1.650 174.901 176.600 -0.081 0.000 1.125 134 K CA -0.763 55.470 56.287 -0.091 0.000 1.133 134 K CB 0.185 32.650 32.500 -0.059 0.000 0.875 134 K HN 0.766 nan 8.250 nan 0.000 0.467 135 P HA 0.000 nan 4.420 nan 0.000 0.216 135 P CA 0.000 63.049 63.100 -0.084 0.000 0.800 135 P CB 0.000 31.638 31.700 -0.103 0.000 0.726