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 1kl5_1_C DATA FIRST_RESID 15 DATA SEQUENCE AGITGTWYNQ LGSTFIVTAG ADGALTGTYI GARGNAESRY VLTGRYDSAP DATA SEQUENCE ATDGSGTALG WTVAWKNNYR NAHSATTWSG QYVGGAEARI NTQWLLTSGT DATA SEQUENCE TEANAWKSTL VGHDTFTKVK 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 0.000 177.530 177.584 -0.090 0.000 1.274 15 A CA 0.000 51.989 52.037 -0.080 0.000 0.836 15 A CB 0.000 18.977 19.000 -0.038 0.000 0.831 16 G N 0.219 108.956 108.800 -0.105 0.000 2.471 16 G HA2 0.098 2.578 3.960 -2.466 0.000 0.219 16 G HA3 0.098 2.578 3.960 -2.466 0.000 0.219 16 G C 1.237 176.024 174.900 -0.189 0.000 1.125 16 G CA 1.439 46.501 45.100 -0.063 0.000 0.775 16 G HN 0.454 nan 8.290 nan 0.000 0.548 17 I N 0.413 120.752 120.570 -0.385 0.000 2.703 17 I HA 0.008 2.698 4.170 -2.466 0.000 0.259 17 I C 1.028 177.148 176.117 0.004 0.000 1.151 17 I CA 0.176 61.314 61.300 -0.269 0.000 1.470 17 I CB -0.139 37.512 38.000 -0.581 0.000 1.112 17 I HN -0.102 nan 8.210 nan 0.000 0.437 18 T N 1.961 116.445 114.554 -0.117 0.000 2.908 18 T HA 0.373 3.243 4.350 -2.466 0.000 0.301 18 T C 0.343 174.996 174.700 -0.079 0.000 1.019 18 T CA 0.970 63.017 62.100 -0.088 0.000 1.152 18 T CB 0.423 69.230 68.868 -0.102 0.000 0.966 18 T HN 0.676 nan 8.240 nan 0.000 0.540 19 G N 2.830 111.566 108.800 -0.107 0.000 2.302 19 G HA2 0.226 2.707 3.960 -2.466 0.000 0.264 19 G HA3 0.226 2.707 3.960 -2.466 0.000 0.264 19 G C -0.926 173.760 174.900 -0.357 0.000 1.335 19 G CA -0.831 44.125 45.100 -0.240 0.000 0.982 19 G HN 0.705 nan 8.290 nan 0.000 0.473 20 T N 0.522 114.731 114.554 -0.576 0.000 2.797 20 T HA 0.636 3.507 4.350 -2.466 0.000 0.279 20 T C -1.226 172.803 174.700 -1.118 0.000 0.991 20 T CA 0.128 61.801 62.100 -0.712 0.000 0.979 20 T CB 1.196 69.725 68.868 -0.564 0.000 0.943 20 T HN 0.486 nan 8.240 nan 0.000 0.444 21 W N 1.652 122.296 121.300 -1.094 0.000 2.844 21 W HA 0.652 3.831 4.660 -2.469 0.000 0.340 21 W C -1.213 174.858 176.519 -0.746 0.000 1.093 21 W CA -0.913 55.899 57.345 -0.887 0.000 1.212 21 W CB 1.329 30.110 29.460 -1.132 0.000 1.422 21 W HN 0.591 nan 8.180 nan 0.000 0.515 22 Y N 2.334 122.797 120.300 0.271 0.000 2.477 22 Y HA 0.329 3.398 4.550 -2.469 0.000 0.347 22 Y C 0.470 176.580 175.900 0.351 0.000 0.981 22 Y CA -1.240 57.013 58.100 0.255 0.000 1.033 22 Y CB 1.508 40.026 38.460 0.097 0.000 1.245 22 Y HN 0.435 nan 8.280 nan 0.000 0.455 23 N N 0.462 119.398 118.700 0.394 0.000 2.604 23 N HA 0.120 3.380 4.740 -2.466 0.000 0.297 23 N C 0.332 175.912 175.510 0.118 0.000 1.266 23 N CA -0.698 52.399 53.050 0.080 0.000 0.961 23 N CB 0.570 38.934 38.487 -0.205 0.000 1.166 23 N HN 0.577 nan 8.380 nan 0.000 0.601 24 Q N -0.361 119.477 119.800 0.062 0.000 2.389 24 Q HA 0.168 3.028 4.340 -2.466 0.000 0.204 24 Q C 1.404 177.447 176.000 0.071 0.000 0.944 24 Q CA 0.760 56.605 55.803 0.070 0.000 0.908 24 Q CB -0.308 28.465 28.738 0.058 0.000 1.002 24 Q HN 0.637 nan 8.270 nan 0.000 0.493 25 L N -0.099 121.176 121.223 0.086 0.000 2.591 25 L HA 0.239 3.100 4.340 -2.466 0.000 0.228 25 L C 0.897 177.823 176.870 0.093 0.000 1.133 25 L CA 0.602 55.492 54.840 0.084 0.000 0.880 25 L CB -0.116 41.999 42.059 0.093 0.000 1.033 25 L HN 0.439 nan 8.230 nan 0.000 0.450 26 G N -0.999 107.869 108.800 0.114 0.000 2.192 26 G HA2 -0.213 2.267 3.960 -2.466 0.000 0.193 26 G HA3 -0.213 2.267 3.960 -2.466 0.000 0.193 26 G C 0.250 175.239 174.900 0.148 0.000 0.999 26 G CA -0.035 45.132 45.100 0.111 0.000 0.659 26 G HN 0.255 nan 8.290 nan 0.000 0.503 27 S N 0.381 116.191 115.700 0.184 0.000 2.632 27 S HA 0.747 3.737 4.470 -2.466 0.000 0.271 27 S C 0.214 174.897 174.600 0.138 0.000 1.260 27 S CA 0.358 58.649 58.200 0.151 0.000 1.010 27 S CB 1.629 64.962 63.200 0.222 0.000 0.965 27 S HN 0.430 nan 8.310 nan 0.000 0.534 28 T N 2.598 117.123 114.554 -0.048 0.000 2.900 28 T HA 0.653 3.524 4.350 -2.466 0.000 0.295 28 T C -1.173 173.364 174.700 -0.273 0.000 1.044 28 T CA -0.501 61.527 62.100 -0.121 0.000 0.995 28 T CB 0.876 69.706 68.868 -0.064 0.000 1.072 28 T HN 0.495 nan 8.240 nan 0.000 0.473 29 F N 1.438 121.145 119.950 -0.405 0.000 2.581 29 F HA 0.826 3.876 4.527 -2.463 0.000 0.311 29 F C -2.010 173.596 175.800 -0.323 0.000 1.113 29 F CA -1.636 56.103 58.000 -0.435 0.000 0.935 29 F CB 0.724 39.378 39.000 -0.578 0.000 1.232 29 F HN 0.415 nan 8.300 nan 0.000 0.445 30 I N 5.411 125.925 120.570 -0.092 0.000 2.378 30 I HA 0.658 3.348 4.170 -2.466 0.000 0.291 30 I C -0.933 175.156 176.117 -0.045 0.000 0.992 30 I CA -1.111 60.099 61.300 -0.150 0.000 1.154 30 I CB 1.769 39.690 38.000 -0.132 0.000 1.315 30 I HN 0.703 nan 8.210 nan 0.000 0.448 31 V N 5.151 125.026 119.914 -0.064 0.000 3.007 31 V HA 0.595 3.235 4.120 -2.466 0.000 0.311 31 V C -0.663 175.380 176.094 -0.085 0.000 1.120 31 V CA -0.070 62.194 62.300 -0.060 0.000 0.980 31 V CB 2.769 34.575 31.823 -0.028 0.000 1.033 31 V HN 0.736 nan 8.190 nan 0.000 0.429 32 T N 4.960 119.461 114.554 -0.088 0.000 2.792 32 T HA 0.710 3.580 4.350 -2.466 0.000 0.280 32 T C -0.316 174.326 174.700 -0.097 0.000 0.990 32 T CA 0.086 62.137 62.100 -0.082 0.000 0.960 32 T CB 1.350 70.186 68.868 -0.054 0.000 0.939 32 T HN 1.108 nan 8.240 nan 0.000 0.439 33 A N 2.956 125.692 122.820 -0.139 0.000 2.280 33 A HA 0.716 3.557 4.320 -2.466 0.000 0.320 33 A C 0.793 178.388 177.584 0.018 0.000 1.366 33 A CA -0.637 51.287 52.037 -0.188 0.000 0.938 33 A CB 0.081 18.760 19.000 -0.534 0.000 1.157 33 A HN 0.922 nan 8.150 nan 0.000 0.536 34 G N 0.543 109.430 108.800 0.145 0.000 2.539 34 G HA2 0.467 2.948 3.960 -2.466 0.000 0.258 34 G HA3 0.467 2.948 3.960 -2.466 0.000 0.258 34 G C 1.025 176.033 174.900 0.181 0.000 1.202 34 G CA 0.102 45.278 45.100 0.127 0.000 0.851 34 G HN 1.240 nan 8.290 nan 0.000 0.556 35 A N 0.500 123.377 122.820 0.095 0.000 2.067 35 A HA -0.016 2.825 4.320 -2.466 0.000 0.219 35 A C 1.779 179.376 177.584 0.022 0.000 1.158 35 A CA 1.846 53.926 52.037 0.072 0.000 0.661 35 A CB -0.155 18.868 19.000 0.038 0.000 0.801 35 A HN 0.637 nan 8.150 nan 0.000 0.452 36 D N -2.177 118.231 120.400 0.014 0.000 2.328 36 D HA 0.273 3.434 4.640 -2.466 0.000 0.226 36 D C 1.109 177.358 176.300 -0.086 0.000 1.066 36 D CA 0.792 54.775 54.000 -0.028 0.000 0.861 36 D CB -0.523 40.272 40.800 -0.009 0.000 0.912 36 D HN 0.700 nan 8.370 nan 0.000 0.521 37 G N -0.583 108.128 108.800 -0.147 0.000 2.175 37 G HA2 -0.124 2.357 3.960 -2.466 0.000 0.244 37 G HA3 -0.124 2.357 3.960 -2.466 0.000 0.244 37 G C 0.446 175.332 174.900 -0.023 0.000 0.982 37 G CA 0.026 44.896 45.100 -0.384 0.000 0.641 37 G HN 0.796 nan 8.290 nan 0.000 0.527 38 A N 0.078 122.968 122.820 0.115 0.000 2.371 38 A HA 0.777 3.618 4.320 -2.466 0.000 0.257 38 A C 0.212 177.919 177.584 0.205 0.000 1.089 38 A CA 0.076 52.196 52.037 0.139 0.000 0.794 38 A CB 0.529 19.575 19.000 0.076 0.000 1.029 38 A HN 0.865 nan 8.150 nan 0.000 0.488 39 L N 1.999 123.298 121.223 0.128 0.000 2.362 39 L HA 0.646 3.506 4.340 -2.466 0.000 0.275 39 L C 0.036 176.899 176.870 -0.012 0.000 0.998 39 L CA -0.434 54.426 54.840 0.033 0.000 0.820 39 L CB 2.361 44.421 42.059 0.002 0.000 1.270 39 L HN 0.929 nan 8.230 nan 0.000 0.415 40 T N -0.571 113.954 114.554 -0.048 0.000 2.916 40 T HA 0.925 3.796 4.350 -2.466 0.000 0.305 40 T C -0.307 174.347 174.700 -0.077 0.000 1.119 40 T CA -0.349 61.721 62.100 -0.051 0.000 1.008 40 T CB 2.588 71.441 68.868 -0.023 0.000 1.129 40 T HN 0.906 nan 8.240 nan 0.000 0.480 41 G N 0.659 109.414 108.800 -0.076 0.000 2.356 41 G HA2 0.553 3.034 3.960 -2.466 0.000 0.281 41 G HA3 0.553 3.034 3.960 -2.466 0.000 0.281 41 G C -1.438 173.437 174.900 -0.043 0.000 1.246 41 G CA -0.561 44.499 45.100 -0.067 0.000 0.889 41 G HN 0.922 nan 8.290 nan 0.000 0.486 42 T N -0.122 114.422 114.554 -0.018 0.000 2.893 42 T HA 0.567 3.438 4.350 -2.466 0.000 0.293 42 T C -1.863 172.890 174.700 0.088 0.000 1.027 42 T CA -0.198 61.923 62.100 0.035 0.000 0.988 42 T CB 1.923 70.805 68.868 0.024 0.000 1.043 42 T HN 0.548 nan 8.240 nan 0.000 0.461 43 Y N 2.761 123.081 120.300 0.034 0.000 2.328 43 Y HA 0.657 3.749 4.550 -2.428 0.000 0.336 43 Y C -1.032 175.018 175.900 0.250 0.000 0.960 43 Y CA -1.124 57.042 58.100 0.109 0.000 1.134 43 Y CB 0.599 39.094 38.460 0.058 0.000 1.166 43 Y HN 0.540 nan 8.280 nan 0.000 0.464 44 I N 6.250 126.858 120.570 0.062 0.000 2.354 44 I HA 0.423 3.114 4.170 -2.466 0.000 0.286 44 I C 0.829 177.031 176.117 0.141 0.000 1.007 44 I CA -0.499 60.892 61.300 0.153 0.000 1.167 44 I CB 1.329 39.364 38.000 0.058 0.000 1.320 44 I HN 0.791 nan 8.210 nan 0.000 0.458 45 G N 3.546 112.556 108.800 0.350 0.000 2.732 45 G HA2 0.256 2.737 3.960 -2.466 0.000 0.244 45 G HA3 0.256 2.737 3.960 -2.466 0.000 0.244 45 G C 1.121 176.124 174.900 0.172 0.000 1.226 45 G CA 0.129 45.411 45.100 0.302 0.000 0.860 45 G HN 0.833 nan 8.290 nan 0.000 0.583 46 A N 0.476 123.384 122.820 0.147 0.000 1.958 46 A HA -0.174 2.667 4.320 -2.466 0.000 0.221 46 A C 2.380 180.010 177.584 0.078 0.000 1.178 46 A CA 2.027 54.125 52.037 0.102 0.000 0.642 46 A CB -0.417 18.633 19.000 0.084 0.000 0.816 46 A HN 0.680 nan 8.150 nan 0.000 0.453 47 R N -1.385 119.161 120.500 0.077 0.000 2.193 47 R HA -0.031 2.830 4.340 -2.466 0.000 0.229 47 R C 1.571 177.896 176.300 0.042 0.000 1.110 47 R CA 1.007 57.138 56.100 0.051 0.000 0.988 47 R CB -0.418 29.911 30.300 0.048 0.000 0.871 47 R HN 0.791 nan 8.270 nan 0.000 0.458 48 G N 0.191 109.026 108.800 0.058 0.000 2.175 48 G HA2 -0.390 2.091 3.960 -2.466 0.000 0.265 48 G HA3 -0.390 2.091 3.960 -2.466 0.000 0.265 48 G C -0.089 174.821 174.900 0.016 0.000 0.979 48 G CA 0.681 45.806 45.100 0.042 0.000 0.663 48 G HN 0.517 nan 8.290 nan 0.000 0.533 49 N N -0.358 118.343 118.700 0.002 0.000 2.444 49 N HA 0.500 3.761 4.740 -2.466 0.000 0.255 49 N C 1.725 177.189 175.510 -0.077 0.000 1.255 49 N CA 0.235 53.258 53.050 -0.046 0.000 0.933 49 N CB 0.453 38.906 38.487 -0.057 0.000 1.143 49 N HN 0.298 nan 8.380 nan 0.000 0.453 50 A N 1.485 124.222 122.820 -0.139 0.000 1.972 50 A HA -0.147 2.694 4.320 -2.466 0.000 0.219 50 A C 1.410 178.839 177.584 -0.259 0.000 1.169 50 A CA 1.384 53.328 52.037 -0.155 0.000 0.635 50 A CB -0.369 18.531 19.000 -0.166 0.000 0.810 50 A HN 0.800 nan 8.150 nan 0.000 0.446 51 E N 0.244 120.205 120.200 -0.399 0.000 2.511 51 E HA 0.063 2.934 4.350 -2.466 0.000 0.196 51 E C 1.184 177.723 176.600 -0.101 0.000 1.066 51 E CA 0.756 56.948 56.400 -0.348 0.000 0.871 51 E CB -0.080 29.417 29.700 -0.339 0.000 0.863 51 E HN 0.402 nan 8.360 nan 0.000 0.520 52 S N 0.015 115.693 115.700 -0.037 0.000 2.554 52 S HA 0.217 3.208 4.470 -2.466 0.000 0.226 52 S C 0.260 174.962 174.600 0.169 0.000 0.980 52 S CA -0.366 57.933 58.200 0.165 0.000 0.939 52 S CB 0.296 63.592 63.200 0.160 0.000 0.832 52 S HN 0.098 nan 8.310 nan 0.000 0.486 53 R N 0.991 121.435 120.500 -0.094 0.000 2.346 53 R HA 0.546 3.406 4.340 -2.466 0.000 0.311 53 R C -1.567 174.576 176.300 -0.261 0.000 0.983 53 R CA -0.279 55.806 56.100 -0.024 0.000 0.880 53 R CB 0.997 31.294 30.300 -0.006 0.000 1.100 53 R HN 0.199 nan 8.270 nan 0.000 0.453 54 Y N 0.123 120.518 120.300 0.158 0.000 2.524 54 Y HA 0.254 3.422 4.550 -2.305 0.000 0.347 54 Y C 0.074 175.980 175.900 0.010 0.000 1.005 54 Y CA -1.060 57.084 58.100 0.074 0.000 1.025 54 Y CB 1.640 40.102 38.460 0.003 0.000 1.275 54 Y HN 0.183 nan 8.280 nan 0.000 0.460 55 V N 4.498 124.476 119.914 0.106 0.000 2.715 55 V HA 0.249 2.889 4.120 -2.466 0.000 0.299 55 V C -0.257 175.830 176.094 -0.012 0.000 1.054 55 V CA -0.192 62.127 62.300 0.032 0.000 1.077 55 V CB 0.633 32.463 31.823 0.011 0.000 0.972 55 V HN 0.569 nan 8.190 nan 0.000 0.484 56 L N 3.149 124.352 121.223 -0.033 0.000 2.370 56 L HA 0.995 3.855 4.340 -2.466 0.000 0.266 56 L C -0.524 176.319 176.870 -0.046 0.000 1.002 56 L CA -0.156 54.648 54.840 -0.060 0.000 0.818 56 L CB 2.335 44.289 42.059 -0.173 0.000 1.325 56 L HN 0.560 nan 8.230 nan 0.000 0.418 57 T N 1.056 115.616 114.554 0.009 0.000 2.956 57 T HA 0.896 3.766 4.350 -2.466 0.000 0.312 57 T C -0.508 174.250 174.700 0.096 0.000 1.151 57 T CA 0.207 62.323 62.100 0.027 0.000 1.024 57 T CB 1.275 70.155 68.868 0.021 0.000 1.140 57 T HN 1.381 nan 8.240 nan 0.000 0.473 58 G N 2.902 111.762 108.800 0.101 0.000 2.570 58 G HA2 0.709 3.190 3.960 -2.466 0.000 0.310 58 G HA3 0.709 3.190 3.960 -2.466 0.000 0.310 58 G C -1.953 173.031 174.900 0.139 0.000 1.266 58 G CA -0.772 44.423 45.100 0.157 0.000 0.825 58 G HN 0.719 nan 8.290 nan 0.000 0.483 59 R N -1.104 119.497 120.500 0.170 0.000 2.774 59 R HA 0.623 3.484 4.340 -2.466 0.000 0.272 59 R C -1.626 174.818 176.300 0.241 0.000 1.000 59 R CA -0.647 55.550 56.100 0.161 0.000 0.906 59 R CB 1.795 32.138 30.300 0.073 0.000 1.227 59 R HN 0.894 nan 8.270 nan 0.000 0.468 60 Y N -2.305 118.019 120.300 0.039 0.000 2.625 60 Y HA 0.427 3.497 4.550 -2.466 0.000 0.338 60 Y C -0.917 175.002 175.900 0.033 0.000 1.123 60 Y CA -1.627 56.499 58.100 0.044 0.000 1.046 60 Y CB 0.943 39.420 38.460 0.029 0.000 1.299 60 Y HN 0.414 nan 8.280 nan 0.000 0.464 61 D N 1.291 121.670 120.400 -0.034 0.000 2.344 61 D HA 0.145 3.306 4.640 -2.466 0.000 0.253 61 D C 0.668 176.816 176.300 -0.254 0.000 1.255 61 D CA 0.496 54.417 54.000 -0.131 0.000 0.894 61 D CB 0.949 41.768 40.800 0.032 0.000 1.067 61 D HN 0.686 nan 8.370 nan 0.000 0.492 62 S N 2.263 117.686 115.700 -0.461 0.000 2.603 62 S HA 0.212 3.203 4.470 -2.466 0.000 0.220 62 S C 0.840 175.397 174.600 -0.071 0.000 0.967 62 S CA -0.156 57.833 58.200 -0.352 0.000 0.920 62 S CB 0.339 63.309 63.200 -0.383 0.000 0.773 62 S HN 0.443 nan 8.310 nan 0.000 0.529 63 A N 2.690 125.484 122.820 -0.043 0.000 3.317 63 A HA 0.577 3.417 4.320 -2.466 0.000 0.307 63 A C -2.486 175.116 177.584 0.030 0.000 1.003 63 A CA -1.260 50.780 52.037 0.005 0.000 0.882 63 A CB 0.393 19.387 19.000 -0.011 0.000 1.136 63 A HN 0.387 nan 8.150 nan 0.000 0.488 64 P HA 0.474 nan 4.420 nan 0.000 0.276 64 P C 0.279 177.620 177.300 0.068 0.000 1.261 64 P CA -0.113 63.035 63.100 0.080 0.000 0.800 64 P CB 0.952 32.731 31.700 0.131 0.000 1.066 65 A N 0.841 123.699 122.820 0.064 0.000 2.425 65 A HA 0.316 3.157 4.320 -2.466 0.000 0.242 65 A C 1.070 178.691 177.584 0.061 0.000 1.077 65 A CA 0.287 52.356 52.037 0.053 0.000 0.781 65 A CB -0.644 18.383 19.000 0.046 0.000 1.020 65 A HN 0.623 nan 8.150 nan 0.000 0.494 66 T N -1.414 113.170 114.554 0.051 0.000 3.243 66 T HA 0.226 3.097 4.350 -2.466 0.000 0.264 66 T C -0.077 174.650 174.700 0.045 0.000 1.000 66 T CA 0.352 62.484 62.100 0.053 0.000 0.901 66 T CB -0.257 68.638 68.868 0.046 0.000 1.083 66 T HN 0.690 nan 8.240 nan 0.000 0.559 67 D N 0.134 120.559 120.400 0.041 0.000 2.501 67 D HA 0.320 3.481 4.640 -2.466 0.000 0.226 67 D C 1.483 177.802 176.300 0.031 0.000 1.198 67 D CA -0.109 53.910 54.000 0.033 0.000 0.830 67 D CB -0.278 40.539 40.800 0.028 0.000 1.014 67 D HN 0.433 nan 8.370 nan 0.000 0.496 68 G N -0.348 108.474 108.800 0.036 0.000 2.213 68 G HA2 -0.252 2.229 3.960 -2.466 0.000 0.226 68 G HA3 -0.252 2.229 3.960 -2.466 0.000 0.226 68 G C 0.413 175.330 174.900 0.029 0.000 0.992 68 G CA 0.050 45.167 45.100 0.029 0.000 0.632 68 G HN 0.391 nan 8.290 nan 0.000 0.511 69 S N 0.985 116.708 115.700 0.038 0.000 2.576 69 S HA 0.535 3.526 4.470 -2.466 0.000 0.276 69 S C 1.172 175.805 174.600 0.055 0.000 1.339 69 S CA 0.285 58.510 58.200 0.043 0.000 1.039 69 S CB 1.088 64.316 63.200 0.048 0.000 0.902 69 S HN 1.223 nan 8.310 nan 0.000 0.516 70 G N 1.267 110.099 108.800 0.054 0.000 2.651 70 G HA2 0.373 2.853 3.960 -2.466 0.000 0.260 70 G HA3 0.373 2.853 3.960 -2.466 0.000 0.260 70 G C -0.604 174.379 174.900 0.138 0.000 1.216 70 G CA -0.424 44.723 45.100 0.078 0.000 0.913 70 G HN 0.587 nan 8.290 nan 0.000 0.535 71 T N 0.862 115.550 114.554 0.223 0.000 2.753 71 T HA 0.546 3.416 4.350 -2.466 0.000 0.297 71 T C 0.603 175.439 174.700 0.226 0.000 0.981 71 T CA 0.001 62.252 62.100 0.252 0.000 0.956 71 T CB 1.050 70.138 68.868 0.366 0.000 0.936 71 T HN 0.823 nan 8.240 nan 0.000 0.463 72 A N 4.025 126.948 122.820 0.170 0.000 2.498 72 A HA 0.613 3.453 4.320 -2.466 0.000 0.239 72 A C -0.162 177.535 177.584 0.188 0.000 1.068 72 A CA -0.163 51.963 52.037 0.149 0.000 0.766 72 A CB -0.367 18.694 19.000 0.101 0.000 1.003 72 A HN 0.825 nan 8.150 nan 0.000 0.497 73 L N -0.886 120.448 121.223 0.185 0.000 2.671 73 L HA 0.997 3.858 4.340 -2.466 0.000 0.259 73 L C -0.245 176.735 176.870 0.185 0.000 1.021 73 L CA -0.027 54.951 54.840 0.230 0.000 0.871 73 L CB 1.209 43.434 42.059 0.277 0.000 1.472 73 L HN 1.191 nan 8.230 nan 0.000 0.410 74 G N -0.896 108.029 108.800 0.210 0.000 2.720 74 G HA2 0.704 3.185 3.960 -2.466 0.000 0.295 74 G HA3 0.704 3.185 3.960 -2.466 0.000 0.295 74 G C -2.356 172.693 174.900 0.248 0.000 1.437 74 G CA -0.168 44.997 45.100 0.108 0.000 0.886 74 G HN 1.406 nan 8.290 nan 0.000 0.509 75 W N -0.448 120.881 121.300 0.048 0.000 3.042 75 W HA 0.823 3.989 4.660 -2.490 0.000 0.342 75 W C -1.048 175.522 176.519 0.085 0.000 1.240 75 W CA -1.317 56.021 57.345 -0.011 0.000 1.166 75 W CB 1.105 30.457 29.460 -0.180 0.000 1.469 75 W HN 0.589 nan 8.180 nan 0.000 0.579 76 T N 1.679 116.389 114.554 0.260 0.000 2.893 76 T HA 0.605 3.476 4.350 -2.466 0.000 0.293 76 T C -1.460 173.301 174.700 0.102 0.000 1.027 76 T CA -0.605 61.574 62.100 0.131 0.000 0.988 76 T CB 1.867 70.755 68.868 0.033 0.000 1.043 76 T HN 0.429 nan 8.240 nan 0.000 0.461 77 V N 2.215 122.107 119.914 -0.037 0.000 2.487 77 V HA 0.781 3.421 4.120 -2.466 0.000 0.298 77 V C -0.052 175.664 176.094 -0.630 0.000 1.028 77 V CA -0.899 61.160 62.300 -0.402 0.000 0.860 77 V CB 1.545 32.910 31.823 -0.764 0.000 0.991 77 V HN 1.092 nan 8.190 nan 0.000 0.427 78 A N 3.795 126.346 122.820 -0.448 0.000 2.292 78 A HA 0.609 3.450 4.320 -2.466 0.000 0.319 78 A C -0.611 176.753 177.584 -0.367 0.000 1.206 78 A CA -0.534 51.294 52.037 -0.349 0.000 0.835 78 A CB 0.378 19.312 19.000 -0.109 0.000 1.164 78 A HN 0.947 nan 8.150 nan 0.000 0.505 79 W N 2.418 123.666 121.300 -0.088 0.000 1.992 79 W HA 0.328 4.826 4.660 -0.271 0.000 0.449 79 W C 0.751 177.308 176.519 0.063 0.000 0.617 79 W CA 0.015 57.231 57.345 -0.215 0.000 2.341 79 W CB 0.085 29.350 29.460 -0.324 0.000 1.156 79 W HN 0.613 nan 8.180 nan 0.000 0.538 80 K N 2.490 123.096 120.400 0.343 0.000 2.443 80 K HA 0.281 3.122 4.320 -2.466 0.000 0.252 80 K C -0.387 176.383 176.600 0.284 0.000 0.933 80 K CA -0.558 55.897 56.287 0.280 0.000 0.792 80 K CB 0.957 33.531 32.500 0.123 0.000 1.185 80 K HN 0.124 nan 8.250 nan 0.000 0.425 81 N N 1.455 120.257 118.700 0.170 0.000 3.343 81 N HA 0.233 3.493 4.740 -2.466 0.000 0.330 81 N C -0.208 175.264 175.510 -0.063 0.000 1.560 81 N CA -0.753 52.292 53.050 -0.008 0.000 0.752 81 N CB 0.114 38.468 38.487 -0.221 0.000 1.863 81 N HN 0.402 nan 8.380 nan 0.000 0.636 82 N N -1.265 117.304 118.700 -0.219 0.000 2.515 82 N HA 0.037 3.297 4.740 -2.466 0.000 0.185 82 N C 0.028 175.236 175.510 -0.502 0.000 1.109 82 N CA 0.747 53.558 53.050 -0.399 0.000 0.903 82 N CB -0.125 38.028 38.487 -0.558 0.000 0.969 82 N HN 0.494 nan 8.380 nan 0.000 0.450 83 Y N 0.069 120.355 120.300 -0.024 0.000 2.581 83 Y HA 0.265 3.331 4.550 -2.473 0.000 0.271 83 Y C 0.941 176.851 175.900 0.017 0.000 1.100 83 Y CA -0.229 57.866 58.100 -0.008 0.000 1.281 83 Y CB 0.583 39.031 38.460 -0.020 0.000 1.237 83 Y HN -0.066 nan 8.280 nan 0.000 0.514 84 R N -0.324 120.295 120.500 0.198 0.000 2.781 84 R HA 0.556 3.416 4.340 -2.466 0.000 0.269 84 R C -1.832 174.550 176.300 0.138 0.000 1.025 84 R CA -1.023 55.168 56.100 0.152 0.000 0.914 84 R CB 1.417 31.822 30.300 0.175 0.000 1.236 84 R HN -0.111 nan 8.270 nan 0.000 0.465 85 N N -0.607 118.118 118.700 0.040 0.000 2.542 85 N HA 0.342 3.603 4.740 -2.466 0.000 0.288 85 N C -1.249 174.119 175.510 -0.238 0.000 1.115 85 N CA -0.255 52.741 53.050 -0.090 0.000 0.924 85 N CB 2.345 40.706 38.487 -0.209 0.000 1.526 85 N HN 0.764 nan 8.380 nan 0.000 0.515 86 A N 2.310 125.061 122.820 -0.115 0.000 2.423 86 A HA 0.208 3.048 4.320 -2.466 0.000 0.246 86 A C -0.053 177.502 177.584 -0.049 0.000 1.278 86 A CA -0.058 51.917 52.037 -0.103 0.000 0.903 86 A CB -0.508 18.449 19.000 -0.071 0.000 0.997 86 A HN 0.778 nan 8.150 nan 0.000 0.510 87 H N 0.597 119.717 119.070 0.084 0.000 2.604 87 H HA -0.160 2.920 4.556 -2.459 0.000 0.321 87 H C 0.077 175.437 175.328 0.053 0.000 1.132 87 H CA 0.970 57.052 56.048 0.056 0.000 1.129 87 H CB -2.116 27.660 29.762 0.025 0.000 1.526 87 H HN 0.774 nan 8.280 nan 0.000 0.415 88 S N -1.883 113.925 115.700 0.180 0.000 2.615 88 S HA 0.921 3.912 4.470 -2.466 0.000 0.269 88 S C -0.689 174.061 174.600 0.249 0.000 1.161 88 S CA -0.537 57.770 58.200 0.179 0.000 0.817 88 S CB 2.976 66.256 63.200 0.133 0.000 1.131 88 S HN 0.883 nan 8.310 nan 0.000 0.467 89 A N 0.604 123.529 122.820 0.174 0.000 2.488 89 A HA 0.814 3.654 4.320 -2.466 0.000 0.298 89 A C -0.676 176.914 177.584 0.010 0.000 1.044 89 A CA -0.683 51.369 52.037 0.025 0.000 0.693 89 A CB 1.629 20.604 19.000 -0.041 0.000 1.272 89 A HN 0.786 nan 8.150 nan 0.000 0.402 90 T N 2.116 116.614 114.554 -0.093 0.000 2.823 90 T HA 0.714 3.585 4.350 -2.466 0.000 0.279 90 T C 0.036 174.547 174.700 -0.315 0.000 0.998 90 T CA -0.094 61.837 62.100 -0.281 0.000 0.994 90 T CB 1.389 69.926 68.868 -0.551 0.000 0.960 90 T HN 1.008 nan 8.240 nan 0.000 0.448 91 T N 0.158 114.526 114.554 -0.310 0.000 2.829 91 T HA 0.611 3.481 4.350 -2.466 0.000 0.280 91 T C -0.993 173.531 174.700 -0.293 0.000 0.999 91 T CA -0.890 61.093 62.100 -0.193 0.000 0.983 91 T CB 1.188 69.993 68.868 -0.104 0.000 0.968 91 T HN 0.544 nan 8.240 nan 0.000 0.446 92 W N 1.753 122.716 121.300 -0.562 0.000 2.529 92 W HA 0.583 3.731 4.660 -2.520 0.000 0.321 92 W C 0.071 176.269 176.519 -0.534 0.000 1.047 92 W CA -0.825 56.148 57.345 -0.620 0.000 1.216 92 W CB 2.232 30.897 29.460 -1.325 0.000 1.357 92 W HN 0.740 nan 8.180 nan 0.000 0.489 93 S N 2.048 117.715 115.700 -0.054 0.000 2.532 93 S HA 0.893 3.883 4.470 -2.466 0.000 0.299 93 S C -0.171 174.451 174.600 0.036 0.000 1.105 93 S CA 0.041 58.225 58.200 -0.027 0.000 1.018 93 S CB 1.524 64.716 63.200 -0.013 0.000 1.021 93 S HN 0.770 nan 8.310 nan 0.000 0.483 94 G N 2.698 111.539 108.800 0.068 0.000 2.450 94 G HA2 0.492 2.973 3.960 -2.466 0.000 0.273 94 G HA3 0.492 2.973 3.960 -2.466 0.000 0.273 94 G C -2.104 172.878 174.900 0.137 0.000 1.221 94 G CA -0.579 44.589 45.100 0.114 0.000 0.900 94 G HN 0.923 nan 8.290 nan 0.000 0.483 95 Q N -1.205 118.687 119.800 0.153 0.000 2.379 95 Q HA 0.627 3.487 4.340 -2.466 0.000 0.278 95 Q C -1.892 174.215 176.000 0.177 0.000 1.068 95 Q CA -1.059 54.841 55.803 0.162 0.000 0.816 95 Q CB 2.745 31.554 28.738 0.119 0.000 1.387 95 Q HN 0.786 nan 8.270 nan 0.000 0.413 96 Y N 1.392 121.729 120.300 0.063 0.000 2.323 96 Y HA 0.574 3.644 4.550 -2.468 0.000 0.331 96 Y C -1.507 174.439 175.900 0.076 0.000 1.092 96 Y CA -0.587 57.530 58.100 0.029 0.000 1.150 96 Y CB 1.464 39.922 38.460 -0.003 0.000 1.200 96 Y HN 0.479 nan 8.280 nan 0.000 0.472 97 V N 7.016 126.535 119.914 -0.659 0.000 2.443 97 V HA 0.575 3.216 4.120 -2.466 0.000 0.293 97 V C 0.491 176.138 176.094 -0.743 0.000 1.021 97 V CA -0.405 61.588 62.300 -0.511 0.000 0.848 97 V CB 1.018 32.734 31.823 -0.179 0.000 0.998 97 V HN 1.087 nan 8.190 nan 0.000 0.424 98 G N 2.312 110.722 108.800 -0.650 0.000 2.543 98 G HA2 0.807 3.287 3.960 -2.466 0.000 0.290 98 G HA3 0.807 3.287 3.960 -2.466 0.000 0.290 98 G C 0.206 175.067 174.900 -0.065 0.000 1.310 98 G CA 0.081 45.012 45.100 -0.281 0.000 1.025 98 G HN 1.575 nan 8.290 nan 0.000 0.502 99 G N -2.484 106.334 108.800 0.030 0.000 2.343 99 G HA2 0.427 2.908 3.960 -2.466 0.000 0.562 99 G HA3 0.427 2.908 3.960 -2.466 0.000 0.562 99 G C 0.848 175.772 174.900 0.039 0.000 1.269 99 G CA 0.443 45.560 45.100 0.029 0.000 1.011 99 G HN 1.622 nan 8.290 nan 0.000 0.498 100 A N -1.026 121.812 122.820 0.030 0.000 1.972 100 A HA 0.226 3.067 4.320 -2.466 0.000 0.219 100 A C 1.288 178.892 177.584 0.032 0.000 1.169 100 A CA 2.200 54.253 52.037 0.027 0.000 0.635 100 A CB -0.180 18.831 19.000 0.019 0.000 0.810 100 A HN 0.529 nan 8.150 nan 0.000 0.446 101 E N 0.577 120.799 120.200 0.037 0.000 2.464 101 E HA 0.439 3.309 4.350 -2.466 0.000 0.260 101 E C -0.172 176.474 176.600 0.077 0.000 1.318 101 E CA -0.068 56.363 56.400 0.052 0.000 1.571 101 E CB -0.014 29.713 29.700 0.045 0.000 1.525 101 E HN 0.476 nan 8.360 nan 0.000 0.449 102 A N 1.761 124.640 122.820 0.099 0.000 2.498 102 A HA 0.313 3.154 4.320 -2.466 0.000 0.239 102 A C 0.372 178.151 177.584 0.326 0.000 1.068 102 A CA 0.368 52.502 52.037 0.163 0.000 0.766 102 A CB 0.400 19.552 19.000 0.255 0.000 1.003 102 A HN 0.345 nan 8.150 nan 0.000 0.497 103 R N 0.474 121.145 120.500 0.284 0.000 2.739 103 R HA 0.597 3.458 4.340 -2.466 0.000 0.271 103 R C -1.541 174.864 176.300 0.175 0.000 1.010 103 R CA -0.670 55.637 56.100 0.344 0.000 0.897 103 R CB 1.984 32.405 30.300 0.201 0.000 1.236 103 R HN 0.665 nan 8.270 nan 0.000 0.466 104 I N 2.150 122.820 120.570 0.167 0.000 2.411 104 I HA 0.300 2.990 4.170 -2.466 0.000 0.284 104 I C -0.809 175.493 176.117 0.309 0.000 1.012 104 I CA -0.801 60.579 61.300 0.133 0.000 1.119 104 I CB 1.608 39.586 38.000 -0.037 0.000 1.261 104 I HN 0.335 nan 8.210 nan 0.000 0.448 105 N N 5.423 124.265 118.700 0.236 0.000 2.426 105 N HA 0.393 3.654 4.740 -2.466 0.000 0.257 105 N C -0.347 175.314 175.510 0.252 0.000 1.002 105 N CA -0.204 52.983 53.050 0.227 0.000 0.942 105 N CB 1.987 40.559 38.487 0.140 0.000 1.112 105 N HN 0.614 nan 8.380 nan 0.000 0.499 106 T N -0.945 113.804 114.554 0.326 0.000 2.916 106 T HA 0.494 3.365 4.350 -2.466 0.000 0.292 106 T C -0.437 174.418 174.700 0.258 0.000 1.055 106 T CA -0.888 61.401 62.100 0.314 0.000 1.009 106 T CB 2.140 71.299 68.868 0.484 0.000 1.118 106 T HN 0.268 nan 8.240 nan 0.000 0.497 107 Q N 0.926 120.816 119.800 0.150 0.000 2.345 107 Q HA 0.549 3.410 4.340 -2.466 0.000 0.268 107 Q C -1.056 174.953 176.000 0.015 0.000 1.054 107 Q CA -0.977 54.837 55.803 0.018 0.000 0.835 107 Q CB 2.388 31.095 28.738 -0.051 0.000 1.339 107 Q HN 0.838 nan 8.270 nan 0.000 0.447 108 W N 2.017 123.226 121.300 -0.151 0.000 2.962 108 W HA 0.726 4.003 4.660 -2.306 0.000 0.341 108 W C -2.049 174.291 176.519 -0.297 0.000 1.155 108 W CA -1.092 56.020 57.345 -0.390 0.000 1.165 108 W CB 0.743 29.718 29.460 -0.809 0.000 1.435 108 W HN 0.425 nan 8.180 nan 0.000 0.546 109 L N 3.633 124.902 121.223 0.076 0.000 2.349 109 L HA 0.493 3.353 4.340 -2.466 0.000 0.278 109 L C -0.563 176.355 176.870 0.079 0.000 0.996 109 L CA -0.923 53.961 54.840 0.073 0.000 0.825 109 L CB 2.082 44.128 42.059 -0.021 0.000 1.243 109 L HN 0.445 nan 8.230 nan 0.000 0.412 110 L N 3.226 124.552 121.223 0.171 0.000 2.280 110 L HA 0.573 3.434 4.340 -2.466 0.000 0.287 110 L C -0.728 176.155 176.870 0.023 0.000 1.023 110 L CA 0.070 54.929 54.840 0.031 0.000 0.819 110 L CB 1.455 43.499 42.059 -0.026 0.000 1.212 110 L HN 0.561 nan 8.230 nan 0.000 0.420 111 T N 2.828 117.386 114.554 0.006 0.000 2.779 111 T HA 0.396 3.266 4.350 -2.466 0.000 0.280 111 T C -0.261 174.443 174.700 0.007 0.000 0.987 111 T CA -0.345 61.754 62.100 -0.002 0.000 0.966 111 T CB 1.554 70.418 68.868 -0.007 0.000 0.933 111 T HN 0.590 nan 8.240 nan 0.000 0.442 112 S N 1.604 117.295 115.700 -0.015 0.000 2.565 112 S HA 0.623 3.614 4.470 -2.466 0.000 0.290 112 S C 0.774 175.365 174.600 -0.015 0.000 1.150 112 S CA -0.862 57.333 58.200 -0.007 0.000 1.058 112 S CB 1.323 64.501 63.200 -0.037 0.000 1.032 112 S HN 0.900 nan 8.310 nan 0.000 0.510 113 G N 2.168 110.976 108.800 0.013 0.000 2.343 113 G HA2 0.434 2.914 3.960 -2.466 0.000 0.254 113 G HA3 0.434 2.914 3.960 -2.466 0.000 0.254 113 G C 0.117 174.985 174.900 -0.053 0.000 1.277 113 G CA -0.176 44.915 45.100 -0.016 0.000 0.909 113 G HN 0.694 nan 8.290 nan 0.000 0.502 114 T N -0.834 113.679 114.554 -0.068 0.000 2.887 114 T HA 0.727 3.597 4.350 -2.466 0.000 0.292 114 T C 0.488 175.145 174.700 -0.071 0.000 1.087 114 T CA -0.240 61.806 62.100 -0.090 0.000 1.009 114 T CB 1.521 70.307 68.868 -0.136 0.000 1.203 114 T HN 0.757 nan 8.240 nan 0.000 0.518 115 T N -0.751 113.762 114.554 -0.067 0.000 2.813 115 T HA 0.308 3.178 4.350 -2.466 0.000 0.297 115 T C 1.126 175.807 174.700 -0.031 0.000 1.036 115 T CA -0.375 61.700 62.100 -0.041 0.000 1.044 115 T CB 0.405 69.257 68.868 -0.027 0.000 0.993 115 T HN 0.742 nan 8.240 nan 0.000 0.535 116 E N 0.710 120.904 120.200 -0.010 0.000 2.118 116 E HA -0.145 2.725 4.350 -2.466 0.000 0.195 116 E C 2.414 179.033 176.600 0.032 0.000 0.992 116 E CA 1.303 57.707 56.400 0.007 0.000 0.804 116 E CB -0.430 29.277 29.700 0.012 0.000 0.741 116 E HN 0.804 nan 8.360 nan 0.000 0.458 117 A N 0.921 123.766 122.820 0.042 0.000 1.969 117 A HA -0.135 2.706 4.320 -2.466 0.000 0.218 117 A C 1.565 179.236 177.584 0.145 0.000 1.169 117 A CA 1.207 53.300 52.037 0.095 0.000 0.635 117 A CB -0.276 18.775 19.000 0.084 0.000 0.810 117 A HN 0.202 nan 8.150 nan 0.000 0.445 118 N N -0.395 118.308 118.700 0.005 0.000 2.268 118 N HA 0.273 3.533 4.740 -2.466 0.000 0.204 118 N C 1.325 176.597 175.510 -0.398 0.000 1.124 118 N CA 0.350 53.271 53.050 -0.215 0.000 0.838 118 N CB 0.183 38.534 38.487 -0.226 0.000 0.994 118 N HN 0.464 nan 8.380 nan 0.000 0.489 119 A N 1.566 124.305 122.820 -0.135 0.000 2.019 119 A HA -0.137 2.703 4.320 -2.466 0.000 0.219 119 A C 1.903 179.431 177.584 -0.094 0.000 1.164 119 A CA 0.681 52.659 52.037 -0.098 0.000 0.644 119 A CB -0.758 18.241 19.000 -0.003 0.000 0.805 119 A HN 0.673 nan 8.150 nan 0.000 0.449 120 W N 1.189 122.487 121.300 -0.004 0.000 2.364 120 W HA -0.145 3.042 4.660 -2.456 0.000 0.281 120 W C 1.077 177.593 176.519 -0.005 0.000 1.219 120 W CA 1.265 58.606 57.345 -0.006 0.000 1.220 120 W CB -0.672 28.784 29.460 -0.006 0.000 1.127 120 W HN 0.528 nan 8.180 nan 0.000 0.556 121 K N 1.720 121.687 120.400 -0.722 0.000 2.493 121 K HA 0.194 3.034 4.320 -2.466 0.000 0.207 121 K C 1.481 177.886 176.600 -0.324 0.000 1.033 121 K CA 0.725 56.669 56.287 -0.572 0.000 1.161 121 K CB -0.180 31.683 32.500 -1.061 0.000 0.873 121 K HN -0.004 nan 8.250 nan 0.000 0.491 122 S N -0.034 115.536 115.700 -0.217 0.000 2.428 122 S HA -0.035 2.955 4.470 -2.466 0.000 0.230 122 S C 0.588 175.145 174.600 -0.071 0.000 1.014 122 S CA 0.308 58.427 58.200 -0.135 0.000 0.957 122 S CB -0.200 62.945 63.200 -0.093 0.000 0.784 122 S HN 0.226 nan 8.310 nan 0.000 0.499 123 T N 2.378 116.907 114.554 -0.042 0.000 2.847 123 T HA 0.580 3.451 4.350 -2.466 0.000 0.291 123 T C -0.689 174.015 174.700 0.006 0.000 0.998 123 T CA -0.570 61.524 62.100 -0.010 0.000 0.967 123 T CB 1.409 70.272 68.868 -0.008 0.000 0.954 123 T HN 0.188 nan 8.240 nan 0.000 0.441 124 L N 3.000 124.248 121.223 0.042 0.000 2.357 124 L HA 0.780 3.640 4.340 -2.466 0.000 0.273 124 L C -0.089 176.792 176.870 0.019 0.000 1.080 124 L CA -0.925 53.956 54.840 0.068 0.000 0.803 124 L CB 1.550 43.717 42.059 0.180 0.000 1.174 124 L HN 0.334 nan 8.230 nan 0.000 0.443 125 V N 1.885 121.683 119.914 -0.193 0.000 2.735 125 V HA 0.983 3.624 4.120 -2.466 0.000 0.310 125 V C -0.185 175.326 176.094 -0.972 0.000 1.061 125 V CA 0.158 62.174 62.300 -0.474 0.000 0.913 125 V CB 1.754 33.411 31.823 -0.278 0.000 1.005 125 V HN 0.860 nan 8.190 nan 0.000 0.428 126 G N 4.042 111.822 108.800 -1.700 0.000 2.634 126 G HA2 0.703 3.183 3.960 -2.466 0.000 0.309 126 G HA3 0.703 3.183 3.960 -2.466 0.000 0.309 126 G C -1.555 172.591 174.900 -1.258 0.000 1.299 126 G CA -0.130 43.944 45.100 -1.710 0.000 0.798 126 G HN 1.538 nan 8.290 nan 0.000 0.490 127 H N -1.770 116.886 119.070 -0.690 0.000 2.980 127 H HA 0.838 3.920 4.556 -2.457 0.000 0.367 127 H C -1.913 173.555 175.328 0.233 0.000 1.206 127 H CA -0.940 55.005 56.048 -0.172 0.000 1.126 127 H CB 2.852 32.549 29.762 -0.108 0.000 1.838 127 H HN 0.357 nan 8.280 nan 0.000 0.552 128 D N 0.816 121.466 120.400 0.418 0.000 2.857 128 D HA 0.316 3.476 4.640 -2.466 0.000 0.227 128 D C -0.919 175.489 176.300 0.180 0.000 1.192 128 D CA -0.469 53.699 54.000 0.280 0.000 0.857 128 D CB 2.823 43.841 40.800 0.363 0.000 1.645 128 D HN 0.657 nan 8.370 nan 0.000 0.482 129 T N 2.076 116.647 114.554 0.030 0.000 2.786 129 T HA 0.484 3.355 4.350 -2.466 0.000 0.283 129 T C -0.360 174.316 174.700 -0.040 0.000 0.992 129 T CA -0.392 61.763 62.100 0.092 0.000 0.954 129 T CB 0.297 69.249 68.868 0.140 0.000 0.934 129 T HN 0.070 nan 8.240 nan 0.000 0.440 130 F N 2.353 122.501 119.950 0.330 0.000 2.450 130 F HA 0.614 3.649 4.527 -2.487 0.000 0.332 130 F C 1.157 177.258 175.800 0.501 0.000 1.093 130 F CA -0.718 57.520 58.000 0.396 0.000 1.003 130 F CB 1.834 41.066 39.000 0.388 0.000 1.151 130 F HN 0.505 nan 8.300 nan 0.000 0.474 131 T N -1.572 113.391 114.554 0.682 0.000 2.916 131 T HA 0.403 3.273 4.350 -2.466 0.000 0.292 131 T C 0.374 175.252 174.700 0.295 0.000 1.064 131 T CA -1.043 61.365 62.100 0.515 0.000 1.011 131 T CB 2.109 71.151 68.868 0.291 0.000 1.152 131 T HN 0.583 nan 8.240 nan 0.000 0.510 132 K N -0.087 120.273 120.400 -0.066 0.000 2.366 132 K HA 0.263 3.103 4.320 -2.466 0.000 0.198 132 K C 0.201 176.810 176.600 0.014 0.000 1.044 132 K CA 0.310 56.389 56.287 -0.346 0.000 0.973 132 K CB 0.239 32.454 32.500 -0.475 0.000 0.767 132 K HN 0.327 nan 8.250 nan 0.000 0.475 133 V N 1.415 121.374 119.914 0.076 0.000 2.715 133 V HA 0.169 2.810 4.120 -2.466 0.000 0.310 133 V C -0.006 176.053 176.094 -0.058 0.000 1.054 133 V CA -1.005 61.296 62.300 0.001 0.000 0.928 133 V CB 2.044 33.851 31.823 -0.028 0.000 1.007 133 V HN 0.036 nan 8.190 nan 0.000 0.437 134 K N 0.000 120.197 120.400 -0.339 0.000 2.780 134 K HA 0.000 2.841 4.320 -2.466 0.000 0.191 134 K CA 0.000 56.071 56.287 -0.360 0.000 0.838 134 K CB 0.000 32.115 32.500 -0.642 0.000 1.064 134 K HN 0.000 nan 8.250 nan 0.000 0.543