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 1sts_1_D DATA FIRST_RESID 13 DATA SEQUENCE AEAGITGTWY NQLGSTFIVT AGADGALTGT YESAVGNAES RYVLTGRYDS DATA SEQUENCE APATDGSGTA LGWTVAWKNN YRNAHSATTW SGQYVGGAEA RINTQWLLTS DATA SEQUENCE GTTEANAWKS TLVGHDTFTK V 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 13 A HA 0.000 nan 4.320 nan 0.000 0.244 13 A C 0.000 177.703 177.584 0.199 0.000 1.274 13 A CA 0.000 52.217 52.037 0.300 0.000 0.836 13 A CB 0.000 19.097 19.000 0.162 0.000 0.831 14 E N 1.893 122.177 120.200 0.140 0.000 2.831 14 E HA -0.577 nan 4.350 nan 0.000 0.227 14 E C 1.652 178.183 176.600 -0.115 0.000 0.895 14 E CA 2.782 59.216 56.400 0.057 0.000 1.313 14 E CB -0.345 29.420 29.700 0.109 0.000 1.338 14 E HN 0.772 9.237 8.360 0.174 0.000 0.485 15 A N -0.980 121.800 122.820 -0.067 0.000 2.234 15 A HA -0.141 nan 4.320 nan 0.000 0.216 15 A C 2.187 179.671 177.584 -0.167 0.000 1.167 15 A CA 1.624 53.589 52.037 -0.120 0.000 0.698 15 A CB -0.891 18.077 19.000 -0.053 0.000 0.779 15 A HN 0.179 8.328 8.150 -0.002 0.000 0.475 16 G N -1.356 107.345 108.800 -0.165 0.000 2.498 16 G HA2 -0.322 nan 3.960 nan 0.000 0.219 16 G HA3 -0.322 nan 3.960 nan 0.000 0.219 16 G C 0.614 175.427 174.900 -0.145 0.000 1.119 16 G CA 1.504 46.549 45.100 -0.092 0.000 0.766 16 G HN 0.350 8.364 8.290 -0.139 0.193 0.552 17 I N -0.223 120.095 120.570 -0.420 0.000 2.439 17 I HA -0.329 nan 4.170 nan 0.000 0.251 17 I C 0.050 176.125 176.117 -0.069 0.000 1.139 17 I CA 2.564 63.695 61.300 -0.281 0.000 1.438 17 I CB -0.019 37.615 38.000 -0.610 0.000 1.085 17 I HN -0.735 7.087 8.210 -0.540 0.064 0.427 18 T N 2.093 116.539 114.554 -0.181 0.000 2.888 18 T HA -0.033 nan 4.350 nan 0.000 0.301 18 T C -0.375 174.207 174.700 -0.196 0.000 1.001 18 T CA 2.311 64.296 62.100 -0.191 0.000 1.147 18 T CB -0.239 68.522 68.868 -0.179 0.000 0.931 18 T HN -0.353 7.629 8.240 -0.209 0.132 0.541 19 G N 4.770 113.412 108.800 -0.262 0.000 2.339 19 G HA2 -0.163 nan 3.960 nan 0.000 0.275 19 G HA3 -0.163 nan 3.960 nan 0.000 0.275 19 G C -3.228 171.395 174.900 -0.462 0.000 1.323 19 G CA 0.520 45.391 45.100 -0.381 0.000 0.927 19 G HN 0.014 8.142 8.290 -0.269 0.000 0.486 20 T N 1.943 116.159 114.554 -0.562 0.000 2.770 20 T HA 0.611 nan 4.350 nan 0.000 0.283 20 T C -1.101 173.195 174.700 -0.672 0.000 0.988 20 T CA -0.101 61.675 62.100 -0.539 0.000 0.957 20 T CB 0.769 69.391 68.868 -0.410 0.000 0.930 20 T HN -0.040 7.865 8.240 -0.558 0.000 0.443 21 W N 5.794 126.789 121.300 -0.509 0.000 2.761 21 W HA 0.404 nan 4.660 nan 0.000 0.340 21 W C -1.496 174.859 176.519 -0.273 0.000 1.072 21 W CA -1.922 55.281 57.345 -0.237 0.000 1.215 21 W CB 3.305 32.811 29.460 0.077 0.000 1.420 21 W HN 0.934 8.950 8.180 -0.273 0.000 0.519 22 Y N -0.801 119.840 120.300 0.569 0.000 2.409 22 Y HA 0.411 nan 4.550 nan 0.000 0.343 22 Y C -1.079 175.031 175.900 0.351 0.000 0.973 22 Y CA -1.698 56.641 58.100 0.399 0.000 1.064 22 Y CB 2.413 40.998 38.460 0.207 0.000 1.207 22 Y HN 0.995 9.697 8.280 0.703 0.000 0.452 23 N N 2.161 121.047 118.700 0.311 0.000 2.448 23 N HA 0.324 nan 4.740 nan 0.000 0.274 23 N C 1.597 177.132 175.510 0.042 0.000 1.239 23 N CA -1.864 51.111 53.050 -0.126 0.000 0.982 23 N CB 0.975 39.243 38.487 -0.364 0.000 1.199 23 N HN -0.237 8.368 8.380 0.375 0.000 0.576 24 Q N -1.357 118.434 119.800 -0.016 0.000 2.508 24 Q HA -0.142 nan 4.340 nan 0.000 0.214 24 Q C 0.176 176.202 176.000 0.043 0.000 0.979 24 Q CA 2.305 58.125 55.803 0.029 0.000 0.911 24 Q CB -0.885 27.864 28.738 0.017 0.000 0.969 24 Q HN 0.459 8.669 8.270 -0.100 0.000 0.504 25 L N -3.398 117.860 121.223 0.059 0.000 2.857 25 L HA 0.309 nan 4.340 nan 0.000 0.249 25 L C 0.052 176.972 176.870 0.083 0.000 1.172 25 L CA -0.625 54.254 54.840 0.065 0.000 0.980 25 L CB 0.106 42.208 42.059 0.070 0.000 1.299 25 L HN -0.588 7.879 8.230 0.064 -0.199 0.535 26 G N -1.850 107.015 108.800 0.109 0.000 2.179 26 G HA2 -0.410 nan 3.960 nan 0.000 0.260 26 G HA3 -0.410 nan 3.960 nan 0.000 0.260 26 G C -0.281 174.719 174.900 0.168 0.000 0.977 26 G CA 0.169 45.344 45.100 0.125 0.000 0.641 26 G HN -0.380 7.981 8.290 0.118 0.000 0.533 27 S N 2.370 118.170 115.700 0.167 0.000 2.565 27 S HA 0.194 nan 4.470 nan 0.000 0.276 27 S C -0.795 173.843 174.600 0.064 0.000 1.326 27 S CA 1.224 59.473 58.200 0.083 0.000 1.045 27 S CB 0.965 64.247 63.200 0.137 0.000 0.918 27 S HN -0.482 8.162 8.310 0.176 -0.229 0.505 28 T N 5.556 120.053 114.554 -0.096 0.000 2.823 28 T HA 0.718 nan 4.350 nan 0.000 0.279 28 T C -1.988 172.577 174.700 -0.225 0.000 0.998 28 T CA -0.530 61.502 62.100 -0.112 0.000 0.994 28 T CB 1.573 70.393 68.868 -0.079 0.000 0.960 28 T HN 0.603 8.748 8.240 -0.157 0.000 0.448 29 F N 6.703 126.455 119.950 -0.329 0.000 2.507 29 F HA 0.820 nan 4.527 nan 0.000 0.328 29 F C -2.991 172.647 175.800 -0.271 0.000 1.136 29 F CA -2.498 55.301 58.000 -0.335 0.000 0.930 29 F CB 2.935 41.697 39.000 -0.396 0.000 1.166 29 F HN 0.794 9.075 8.300 -0.032 0.000 0.436 30 I N 8.782 129.063 120.570 -0.481 0.000 2.354 30 I HA 0.602 nan 4.170 nan 0.000 0.286 30 I C -1.738 174.019 176.117 -0.600 0.000 1.007 30 I CA -0.860 60.148 61.300 -0.487 0.000 1.167 30 I CB 0.664 38.499 38.000 -0.276 0.000 1.320 30 I HN 0.481 8.514 8.210 -0.295 0.000 0.458 31 V N 3.315 122.807 119.914 -0.703 0.000 2.823 31 V HA 0.815 nan 4.120 nan 0.000 0.312 31 V C -1.410 174.463 176.094 -0.369 0.000 1.072 31 V CA -2.878 59.065 62.300 -0.595 0.000 0.937 31 V CB 2.937 34.301 31.823 -0.764 0.000 1.013 31 V HN 0.518 8.322 8.190 -0.643 0.000 0.430 32 T N 5.019 119.407 114.554 -0.277 0.000 2.792 32 T HA 0.610 nan 4.350 nan 0.000 0.280 32 T C -1.736 172.855 174.700 -0.182 0.000 0.990 32 T CA -0.955 61.027 62.100 -0.197 0.000 0.960 32 T CB 1.875 70.661 68.868 -0.137 0.000 0.939 32 T HN 0.700 8.781 8.240 -0.266 0.000 0.439 33 A N 6.921 129.627 122.820 -0.191 0.000 2.258 33 A HA 0.676 nan 4.320 nan 0.000 0.316 33 A C -0.659 176.928 177.584 0.004 0.000 1.279 33 A CA -1.848 50.079 52.037 -0.183 0.000 0.876 33 A CB 1.196 19.895 19.000 -0.503 0.000 1.170 33 A HN 0.199 8.232 8.150 -0.194 0.000 0.520 34 G N 1.568 110.441 108.800 0.122 0.000 2.467 34 G HA2 0.059 nan 3.960 nan 0.000 0.257 34 G HA3 0.059 nan 3.960 nan 0.000 0.257 34 G C 0.385 175.382 174.900 0.162 0.000 1.227 34 G CA -0.842 44.322 45.100 0.107 0.000 0.835 34 G HN -0.108 8.269 8.290 0.145 0.000 0.556 35 A N 3.529 126.402 122.820 0.088 0.000 2.032 35 A HA -0.216 nan 4.320 nan 0.000 0.221 35 A C 0.576 178.174 177.584 0.023 0.000 1.165 35 A CA 2.653 54.733 52.037 0.072 0.000 0.645 35 A CB -0.494 18.526 19.000 0.033 0.000 0.807 35 A HN 0.582 8.765 8.150 0.055 0.000 0.453 36 D N -3.260 117.138 120.400 -0.005 0.000 2.427 36 D HA 0.056 nan 4.640 nan 0.000 0.224 36 D C -0.238 175.972 176.300 -0.150 0.000 1.157 36 D CA -0.362 53.597 54.000 -0.068 0.000 0.828 36 D CB 0.214 40.992 40.800 -0.038 0.000 0.974 36 D HN -0.277 8.067 8.370 0.021 0.038 0.498 37 G N -1.463 107.182 108.800 -0.258 0.000 2.163 37 G HA2 -0.342 nan 3.960 nan 0.000 0.213 37 G HA3 -0.342 nan 3.960 nan 0.000 0.213 37 G C -2.076 172.805 174.900 -0.032 0.000 0.991 37 G CA -0.011 44.807 45.100 -0.469 0.000 0.653 37 G HN -0.249 7.898 8.290 -0.138 0.061 0.518 38 A N -1.274 121.629 122.820 0.139 0.000 2.293 38 A HA 0.800 nan 4.320 nan 0.000 0.302 38 A C -1.838 175.869 177.584 0.205 0.000 1.119 38 A CA -0.937 51.188 52.037 0.147 0.000 0.823 38 A CB 1.620 20.666 19.000 0.076 0.000 1.097 38 A HN -0.614 7.615 8.150 0.132 0.000 0.491 39 L N 1.038 122.339 121.223 0.130 0.000 2.381 39 L HA 0.664 nan 4.340 nan 0.000 0.274 39 L C -1.453 175.413 176.870 -0.007 0.000 0.988 39 L CA -0.756 54.108 54.840 0.040 0.000 0.824 39 L CB 3.306 45.406 42.059 0.068 0.000 1.263 39 L HN -0.143 8.157 8.230 0.117 0.000 0.410 40 T N 1.258 115.767 114.554 -0.074 0.000 2.916 40 T HA 0.767 nan 4.350 nan 0.000 0.305 40 T C -1.613 173.007 174.700 -0.133 0.000 1.119 40 T CA -1.831 60.226 62.100 -0.071 0.000 1.008 40 T CB 3.564 72.405 68.868 -0.046 0.000 1.129 40 T HN 0.405 8.577 8.240 -0.113 0.000 0.480 41 G N 0.915 109.652 108.800 -0.106 0.000 2.367 41 G HA2 0.378 nan 3.960 nan 0.000 0.272 41 G HA3 0.378 nan 3.960 nan 0.000 0.272 41 G C -2.795 172.070 174.900 -0.059 0.000 1.271 41 G CA 1.175 46.195 45.100 -0.133 0.000 0.893 41 G HN -0.375 7.878 8.290 -0.062 0.000 0.485 42 T N -3.263 111.257 114.554 -0.056 0.000 2.906 42 T HA 0.932 nan 4.350 nan 0.000 0.295 42 T C -2.608 172.170 174.700 0.130 0.000 1.075 42 T CA -2.186 59.940 62.100 0.043 0.000 1.005 42 T CB 3.619 72.496 68.868 0.016 0.000 1.136 42 T HN 0.015 8.177 8.240 -0.130 0.000 0.498 43 Y N 1.229 121.601 120.300 0.120 0.000 2.391 43 Y HA 0.620 nan 4.550 nan 0.000 0.341 43 Y C -2.871 173.206 175.900 0.294 0.000 0.965 43 Y CA -1.778 56.448 58.100 0.210 0.000 1.067 43 Y CB 3.562 42.156 38.460 0.223 0.000 1.199 43 Y HN 0.721 9.193 8.280 0.320 0.000 0.450 44 E N 4.344 124.567 120.200 0.038 0.000 2.308 44 E HA 0.481 nan 4.350 nan 0.000 0.275 44 E C -0.860 175.786 176.600 0.077 0.000 0.890 44 E CA -2.173 54.334 56.400 0.178 0.000 0.754 44 E CB 3.837 33.589 29.700 0.087 0.000 1.207 44 E HN 0.659 8.812 8.360 -0.344 0.000 0.426 45 S N 3.621 119.466 115.700 0.241 0.000 2.580 45 S HA -0.077 nan 4.470 nan 0.000 0.261 45 S C 0.432 175.095 174.600 0.105 0.000 1.366 45 S CA 1.133 59.446 58.200 0.188 0.000 0.996 45 S CB 0.238 63.547 63.200 0.181 0.000 0.902 45 S HN -0.053 8.465 8.310 0.346 0.000 0.566 46 A N -0.187 122.688 122.820 0.092 0.000 2.281 46 A HA -0.088 nan 4.320 nan 0.000 0.271 46 A C 0.981 178.598 177.584 0.054 0.000 1.196 46 A CA 0.625 52.705 52.037 0.072 0.000 0.807 46 A CB 0.258 19.295 19.000 0.062 0.000 1.138 46 A HN 0.229 8.439 8.150 0.100 0.000 0.506 47 V N -4.363 115.574 119.914 0.038 0.000 0.466 47 V HA -0.341 nan 4.120 nan 0.000 0.092 47 V C 0.852 176.960 176.094 0.023 0.000 2.464 47 V CA 1.901 64.216 62.300 0.025 0.000 3.676 47 V CB -1.210 30.626 31.823 0.022 0.000 0.954 47 V HN 0.620 8.832 8.190 0.036 0.000 1.001 48 G N -0.773 108.046 108.800 0.031 0.000 2.184 48 G HA2 -0.431 nan 3.960 nan 0.000 0.264 48 G HA3 -0.431 nan 3.960 nan 0.000 0.264 48 G C -0.665 174.236 174.900 0.001 0.000 0.975 48 G CA 0.291 45.406 45.100 0.024 0.000 0.642 48 G HN 0.248 8.497 8.290 0.043 0.067 0.536 49 N N -0.794 117.899 118.700 -0.012 0.000 2.353 49 N HA -0.163 nan 4.740 nan 0.000 0.248 49 N C 0.232 175.700 175.510 -0.070 0.000 1.240 49 N CA -0.958 52.067 53.050 -0.042 0.000 0.862 49 N CB 0.217 38.672 38.487 -0.054 0.000 1.086 49 N HN -0.398 7.931 8.380 -0.003 0.050 0.453 50 A N 0.777 123.545 122.820 -0.087 0.000 2.849 50 A HA -0.201 nan 4.320 nan 0.000 0.246 50 A C -1.327 176.135 177.584 -0.203 0.000 1.820 50 A CA 1.011 52.983 52.037 -0.108 0.000 1.512 50 A CB -1.700 17.256 19.000 -0.073 0.000 0.884 50 A HN 0.608 8.715 8.150 -0.072 0.000 0.626 51 E N -2.491 117.565 120.200 -0.239 0.000 2.296 51 E HA -0.075 nan 4.350 nan 0.000 0.208 51 E C -1.865 174.574 176.600 -0.268 0.000 1.170 51 E CA 0.945 57.130 56.400 -0.357 0.000 0.475 51 E CB -0.181 29.053 29.700 -0.777 0.000 0.893 51 E HN 0.160 8.325 8.360 -0.160 0.099 0.435 52 S N -2.229 113.389 115.700 -0.136 0.000 2.817 52 S HA 0.141 nan 4.470 nan 0.000 0.262 52 S C -0.184 174.481 174.600 0.108 0.000 1.051 52 S CA -0.247 58.002 58.200 0.081 0.000 1.185 52 S CB 1.542 64.798 63.200 0.094 0.000 1.152 52 S HN -0.211 8.028 8.310 -0.118 0.000 0.653 53 R N 1.882 122.304 120.500 -0.129 0.000 2.312 53 R HA 0.359 nan 4.340 nan 0.000 0.311 53 R C -1.406 174.706 176.300 -0.313 0.000 1.004 53 R CA -0.099 55.974 56.100 -0.045 0.000 0.902 53 R CB 1.271 31.548 30.300 -0.039 0.000 1.073 53 R HN -0.603 7.457 8.270 -0.236 0.069 0.457 54 Y N -0.018 120.395 120.300 0.188 0.000 2.545 54 Y HA 0.224 nan 4.550 nan 0.000 0.348 54 Y C -0.994 174.949 175.900 0.071 0.000 1.002 54 Y CA -1.589 56.589 58.100 0.129 0.000 1.039 54 Y CB 3.511 42.043 38.460 0.120 0.000 1.271 54 Y HN 0.455 8.966 8.280 0.385 0.000 0.467 55 V N 1.815 121.827 119.914 0.164 0.000 2.614 55 V HA 0.386 nan 4.120 nan 0.000 0.291 55 V C -1.136 174.991 176.094 0.054 0.000 1.049 55 V CA 1.115 63.465 62.300 0.083 0.000 1.038 55 V CB -0.604 31.251 31.823 0.052 0.000 0.980 55 V HN 0.793 9.090 8.190 0.179 0.000 0.481 56 L N 3.896 125.151 121.223 0.054 0.000 2.354 56 L HA 0.979 nan 4.340 nan 0.000 0.264 56 L C -1.792 175.115 176.870 0.062 0.000 1.008 56 L CA -1.416 53.468 54.840 0.074 0.000 0.819 56 L CB 3.315 45.430 42.059 0.094 0.000 1.339 56 L HN 0.084 8.340 8.230 0.043 0.000 0.420 57 T N 1.433 116.052 114.554 0.108 0.000 2.923 57 T HA 0.702 nan 4.350 nan 0.000 0.311 57 T C -1.704 173.096 174.700 0.166 0.000 1.183 57 T CA -0.670 61.486 62.100 0.093 0.000 1.020 57 T CB 3.167 72.075 68.868 0.065 0.000 1.165 57 T HN -0.135 8.204 8.240 0.165 0.000 0.482 58 G N 2.774 111.667 108.800 0.155 0.000 2.561 58 G HA2 0.674 nan 3.960 nan 0.000 0.310 58 G HA3 0.674 nan 3.960 nan 0.000 0.310 58 G C -2.963 172.043 174.900 0.177 0.000 1.292 58 G CA 0.638 45.864 45.100 0.208 0.000 0.811 58 G HN 0.266 8.623 8.290 0.111 0.000 0.482 59 R N -2.423 118.199 120.500 0.204 0.000 2.771 59 R HA 0.932 nan 4.340 nan 0.000 0.274 59 R C -2.011 174.448 176.300 0.266 0.000 0.987 59 R CA -2.093 54.116 56.100 0.182 0.000 0.908 59 R CB 4.361 34.716 30.300 0.093 0.000 1.213 59 R HN -0.290 8.123 8.270 0.239 0.000 0.468 60 Y N -2.235 118.102 120.300 0.061 0.000 2.615 60 Y HA 0.524 nan 4.550 nan 0.000 0.341 60 Y C -2.060 173.868 175.900 0.047 0.000 1.089 60 Y CA -2.375 55.763 58.100 0.062 0.000 1.049 60 Y CB 2.218 40.705 38.460 0.045 0.000 1.296 60 Y HN -0.104 8.202 8.280 0.044 0.000 0.470 61 D N 1.435 121.841 120.400 0.010 0.000 2.338 61 D HA 0.017 nan 4.640 nan 0.000 0.255 61 D C 0.120 176.317 176.300 -0.172 0.000 1.237 61 D CA -0.471 53.477 54.000 -0.086 0.000 0.883 61 D CB 0.168 40.993 40.800 0.041 0.000 1.087 61 D HN -0.128 8.369 8.370 0.211 0.000 0.485 62 S N 5.087 120.560 115.700 -0.378 0.000 2.561 62 S HA -0.051 nan 4.470 nan 0.000 0.225 62 S C 0.038 174.609 174.600 -0.049 0.000 0.977 62 S CA 0.630 58.667 58.200 -0.271 0.000 0.926 62 S CB 0.487 63.489 63.200 -0.330 0.000 0.769 62 S HN 0.248 8.316 8.310 -0.403 0.000 0.533 63 A N 2.496 125.300 122.820 -0.027 0.000 3.317 63 A HA 0.325 nan 4.320 nan 0.000 0.307 63 A C -2.584 175.019 177.584 0.031 0.000 1.003 63 A CA -1.702 50.341 52.037 0.010 0.000 0.882 63 A CB 0.185 19.181 19.000 -0.007 0.000 1.136 63 A HN -0.552 7.739 8.150 -0.049 -0.170 0.488 64 P HA -0.018 nan 4.420 nan 0.000 0.273 64 P C -1.308 176.027 177.300 0.058 0.000 1.250 64 P CA -0.326 62.817 63.100 0.072 0.000 0.793 64 P CB 1.043 32.811 31.700 0.113 0.000 1.011 65 A N 0.013 122.866 122.820 0.054 0.000 2.407 65 A HA 0.053 nan 4.320 nan 0.000 0.248 65 A C 0.867 178.479 177.584 0.047 0.000 1.082 65 A CA -0.152 51.911 52.037 0.043 0.000 0.785 65 A CB 0.592 19.615 19.000 0.038 0.000 1.020 65 A HN 0.185 8.372 8.150 0.061 0.000 0.489 66 T N -3.499 111.078 114.554 0.038 0.000 3.148 66 T HA -0.011 nan 4.350 nan 0.000 0.253 66 T C -0.732 173.988 174.700 0.033 0.000 1.134 66 T CA 0.277 62.400 62.100 0.037 0.000 1.051 66 T CB -0.417 68.470 68.868 0.031 0.000 0.959 66 T HN 0.178 8.438 8.240 0.033 0.000 0.525 67 D N 0.212 120.631 120.400 0.031 0.000 2.451 67 D HA 0.027 nan 4.640 nan 0.000 0.259 67 D C 1.406 177.724 176.300 0.030 0.000 1.201 67 D CA -1.556 52.461 54.000 0.027 0.000 1.028 67 D CB 0.503 41.318 40.800 0.024 0.000 1.095 67 D HN -0.411 7.906 8.370 0.033 0.073 0.539 68 G N -2.691 106.124 108.800 0.026 0.000 3.302 68 G HA2 -0.126 nan 3.960 nan 0.000 0.220 68 G HA3 -0.126 nan 3.960 nan 0.000 0.220 68 G C -0.459 174.457 174.900 0.028 0.000 1.297 68 G CA 0.064 45.180 45.100 0.026 0.000 1.213 68 G HN 0.349 8.653 8.290 0.023 0.000 0.508 69 S N 0.964 116.685 115.700 0.035 0.000 2.593 69 S HA 0.018 nan 4.470 nan 0.000 0.269 69 S C 0.602 175.231 174.600 0.049 0.000 1.334 69 S CA 0.074 58.297 58.200 0.039 0.000 1.015 69 S CB 0.936 64.163 63.200 0.045 0.000 0.912 69 S HN -0.323 8.031 8.310 0.038 -0.021 0.541 70 G N 0.119 108.948 108.800 0.049 0.000 2.580 70 G HA2 0.195 nan 3.960 nan 0.000 0.278 70 G HA3 0.195 nan 3.960 nan 0.000 0.278 70 G C -1.154 173.819 174.900 0.121 0.000 1.212 70 G CA -0.745 44.391 45.100 0.060 0.000 0.939 70 G HN -0.180 8.136 8.290 0.043 0.000 0.513 71 T N 3.670 118.344 114.554 0.200 0.000 2.738 71 T HA 0.166 nan 4.350 nan 0.000 0.298 71 T C -0.500 174.336 174.700 0.227 0.000 0.962 71 T CA -0.088 62.157 62.100 0.242 0.000 0.972 71 T CB 0.308 69.384 68.868 0.347 0.000 0.928 71 T HN 0.026 8.402 8.240 0.226 0.000 0.474 72 A N 8.359 131.286 122.820 0.177 0.000 2.520 72 A HA 0.516 nan 4.320 nan 0.000 0.245 72 A C -1.768 175.941 177.584 0.210 0.000 1.072 72 A CA 0.649 52.784 52.037 0.163 0.000 0.761 72 A CB 0.303 19.373 19.000 0.116 0.000 1.004 72 A HN 0.703 8.945 8.150 0.154 0.000 0.499 73 L N -2.486 118.866 121.223 0.216 0.000 2.502 73 L HA 1.132 nan 4.340 nan 0.000 0.253 73 L C -1.302 175.720 176.870 0.254 0.000 1.070 73 L CA -1.821 53.179 54.840 0.266 0.000 0.871 73 L CB 2.801 45.034 42.059 0.290 0.000 1.487 73 L HN 0.046 8.390 8.230 0.190 0.000 0.408 74 G N -3.311 105.680 108.800 0.319 0.000 2.632 74 G HA2 0.638 nan 3.960 nan 0.000 0.292 74 G HA3 0.638 nan 3.960 nan 0.000 0.292 74 G C -3.174 171.979 174.900 0.422 0.000 1.465 74 G CA 1.010 46.266 45.100 0.260 0.000 0.824 74 G HN -0.175 8.331 8.290 0.360 0.000 0.509 75 W N -2.570 118.790 121.300 0.101 0.000 3.059 75 W HA 0.627 nan 4.660 nan 0.000 0.329 75 W C -2.729 173.878 176.519 0.148 0.000 1.246 75 W CA -1.099 56.288 57.345 0.071 0.000 1.190 75 W CB 1.191 30.639 29.460 -0.020 0.000 1.423 75 W HN 0.089 8.234 8.180 -0.058 0.000 0.571 76 T N 0.879 115.593 114.554 0.268 0.000 2.908 76 T HA 0.773 nan 4.350 nan 0.000 0.290 76 T C -1.846 172.935 174.700 0.135 0.000 1.034 76 T CA -0.745 61.439 62.100 0.140 0.000 1.010 76 T CB 2.571 71.471 68.868 0.055 0.000 1.068 76 T HN 0.100 8.537 8.240 0.328 0.000 0.481 77 V N 2.260 122.138 119.914 -0.059 0.000 2.612 77 V HA 0.557 nan 4.120 nan 0.000 0.301 77 V C -2.087 173.612 176.094 -0.657 0.000 1.059 77 V CA -0.394 61.675 62.300 -0.384 0.000 0.886 77 V CB 3.198 34.520 31.823 -0.834 0.000 1.007 77 V HN 0.304 8.440 8.190 -0.090 0.000 0.426 78 A N 5.109 127.648 122.820 -0.469 0.000 2.292 78 A HA 0.654 nan 4.320 nan 0.000 0.319 78 A C -0.222 177.133 177.584 -0.382 0.000 1.206 78 A CA -1.987 49.845 52.037 -0.341 0.000 0.835 78 A CB 1.761 20.696 19.000 -0.108 0.000 1.164 78 A HN 0.505 8.473 8.150 -0.303 0.000 0.505 79 W N 4.687 125.921 121.300 -0.110 0.000 1.496 79 W HA -0.023 nan 4.660 nan 0.000 0.422 79 W C -1.481 175.024 176.519 -0.023 0.000 0.638 79 W CA -1.428 55.763 57.345 -0.256 0.000 2.105 79 W CB -0.579 28.669 29.460 -0.354 0.000 1.639 79 W HN 0.839 8.995 8.180 -0.040 0.000 0.304 80 K N 0.736 121.339 120.400 0.339 0.000 2.468 80 K HA 0.598 nan 4.320 nan 0.000 0.252 80 K C -2.144 174.665 176.600 0.348 0.000 0.932 80 K CA -0.889 55.578 56.287 0.300 0.000 0.794 80 K CB 2.802 35.370 32.500 0.114 0.000 1.241 80 K HN -0.523 7.839 8.250 0.308 0.074 0.428 81 N N 4.577 123.415 118.700 0.231 0.000 3.587 81 N HA 0.219 nan 4.740 nan 0.000 0.339 81 N C -0.843 174.708 175.510 0.069 0.000 1.636 81 N CA -0.545 52.561 53.050 0.093 0.000 0.788 81 N CB 0.558 38.980 38.487 -0.109 0.000 2.205 81 N HN 0.457 8.971 8.380 0.223 0.000 0.600 82 N N -1.391 117.329 118.700 0.034 0.000 2.494 82 N HA 0.039 nan 4.740 nan 0.000 0.182 82 N C 0.217 175.512 175.510 -0.359 0.000 1.076 82 N CA 1.842 54.768 53.050 -0.206 0.000 0.908 82 N CB 0.117 38.340 38.487 -0.440 0.000 0.967 82 N HN 0.200 8.644 8.380 0.107 0.000 0.449 83 Y N -2.420 117.876 120.300 -0.007 0.000 2.559 83 Y HA 0.079 nan 4.550 nan 0.000 0.279 83 Y C 0.108 176.030 175.900 0.037 0.000 1.117 83 Y CA 1.494 59.599 58.100 0.010 0.000 1.263 83 Y CB 1.485 39.944 38.460 -0.003 0.000 1.230 83 Y HN -0.362 8.342 8.280 0.313 -0.236 0.528 84 R N -2.718 117.922 120.500 0.233 0.000 2.808 84 R HA 0.347 nan 4.340 nan 0.000 0.272 84 R C -2.718 173.678 176.300 0.160 0.000 0.995 84 R CA -1.119 55.095 56.100 0.189 0.000 0.917 84 R CB 3.646 34.086 30.300 0.232 0.000 1.217 84 R HN -0.011 8.764 8.270 0.260 -0.349 0.471 85 N N 0.539 119.273 118.700 0.057 0.000 2.558 85 N HA 0.236 nan 4.740 nan 0.000 0.285 85 N C -1.163 174.217 175.510 -0.216 0.000 1.112 85 N CA 0.068 53.060 53.050 -0.097 0.000 0.857 85 N CB 1.060 39.392 38.487 -0.258 0.000 1.376 85 N HN 0.139 8.552 8.380 0.055 0.000 0.526 86 A N 2.588 125.361 122.820 -0.079 0.000 2.415 86 A HA 0.177 nan 4.320 nan 0.000 0.248 86 A C 0.305 177.916 177.584 0.046 0.000 1.299 86 A CA -1.018 51.012 52.037 -0.011 0.000 0.899 86 A CB 0.319 19.310 19.000 -0.014 0.000 0.997 86 A HN 0.837 9.008 8.150 0.033 0.000 0.506 87 H N -1.001 118.119 119.070 0.084 0.000 2.445 87 H HA -0.476 nan 4.556 nan 0.000 0.322 87 H C -1.647 173.716 175.328 0.059 0.000 1.053 87 H CA 1.063 57.149 56.048 0.062 0.000 1.109 87 H CB -2.807 26.977 29.762 0.036 0.000 1.546 87 H HN -0.189 8.040 8.280 -0.422 -0.202 0.397 88 S N -4.694 111.103 115.700 0.163 0.000 2.625 88 S HA 0.881 nan 4.470 nan 0.000 0.271 88 S C -2.671 172.063 174.600 0.222 0.000 1.161 88 S CA -0.757 57.550 58.200 0.177 0.000 0.820 88 S CB 4.341 67.634 63.200 0.155 0.000 1.137 88 S HN -0.282 8.122 8.310 0.156 0.000 0.470 89 A N -1.879 121.032 122.820 0.152 0.000 2.520 89 A HA 0.702 nan 4.320 nan 0.000 0.298 89 A C -2.500 175.073 177.584 -0.019 0.000 1.051 89 A CA -0.165 51.857 52.037 -0.026 0.000 0.690 89 A CB 3.327 22.295 19.000 -0.053 0.000 1.281 89 A HN 0.110 8.339 8.150 0.132 0.000 0.402 90 T N 3.489 117.960 114.554 -0.137 0.000 2.841 90 T HA 0.776 nan 4.350 nan 0.000 0.283 90 T C -1.287 173.211 174.700 -0.337 0.000 1.000 90 T CA -1.036 60.884 62.100 -0.299 0.000 0.977 90 T CB 2.385 70.867 68.868 -0.644 0.000 0.979 90 T HN 0.367 8.431 8.240 -0.293 0.000 0.446 91 T N 0.317 114.666 114.554 -0.340 0.000 2.841 91 T HA 0.768 nan 4.350 nan 0.000 0.283 91 T C -1.413 173.108 174.700 -0.299 0.000 1.000 91 T CA -2.419 59.565 62.100 -0.194 0.000 0.977 91 T CB 1.891 70.701 68.868 -0.096 0.000 0.979 91 T HN 0.269 8.303 8.240 -0.344 0.000 0.446 92 W N 3.254 124.198 121.300 -0.594 0.000 2.587 92 W HA 0.579 nan 4.660 nan 0.000 0.324 92 W C -1.623 174.624 176.519 -0.454 0.000 1.040 92 W CA -1.650 55.329 57.345 -0.610 0.000 1.222 92 W CB 3.198 31.842 29.460 -1.360 0.000 1.381 92 W HN 0.568 8.605 8.180 -0.238 0.000 0.483 93 S N 1.224 116.911 115.700 -0.021 0.000 2.532 93 S HA 0.716 nan 4.470 nan 0.000 0.299 93 S C -1.453 173.190 174.600 0.071 0.000 1.105 93 S CA -1.500 56.714 58.200 0.025 0.000 1.018 93 S CB 1.414 64.622 63.200 0.012 0.000 1.021 93 S HN 0.134 8.453 8.310 0.015 0.000 0.483 94 G N 3.892 112.759 108.800 0.112 0.000 2.450 94 G HA2 0.528 nan 3.960 nan 0.000 0.273 94 G HA3 0.528 nan 3.960 nan 0.000 0.273 94 G C -3.397 171.590 174.900 0.145 0.000 1.221 94 G CA 0.895 46.073 45.100 0.129 0.000 0.900 94 G HN 0.056 8.422 8.290 0.127 0.000 0.483 95 Q N -2.999 116.890 119.800 0.148 0.000 2.353 95 Q HA 0.610 nan 4.340 nan 0.000 0.275 95 Q C -2.345 173.746 176.000 0.152 0.000 1.029 95 Q CA -1.832 54.063 55.803 0.152 0.000 0.848 95 Q CB 4.236 33.039 28.738 0.108 0.000 1.390 95 Q HN 0.123 8.480 8.270 0.144 0.000 0.401 96 Y N 3.515 123.851 120.300 0.059 0.000 2.319 96 Y HA 0.418 nan 4.550 nan 0.000 0.328 96 Y C -2.296 173.640 175.900 0.061 0.000 1.133 96 Y CA -0.333 57.782 58.100 0.026 0.000 1.265 96 Y CB 1.366 39.829 38.460 0.005 0.000 1.218 96 Y HN 0.469 8.833 8.280 0.305 0.099 0.508 97 V N 8.199 127.638 119.914 -0.792 0.000 2.483 97 V HA 0.380 nan 4.120 nan 0.000 0.297 97 V C -1.139 174.499 176.094 -0.760 0.000 1.027 97 V CA -0.969 60.999 62.300 -0.553 0.000 0.855 97 V CB 2.384 34.080 31.823 -0.211 0.000 0.995 97 V HN 0.574 8.307 8.190 -0.762 0.000 0.424 98 G N 3.357 111.849 108.800 -0.513 0.000 2.532 98 G HA2 0.596 nan 3.960 nan 0.000 0.291 98 G HA3 0.596 nan 3.960 nan 0.000 0.291 98 G C -0.903 173.981 174.900 -0.026 0.000 1.349 98 G CA -1.271 43.728 45.100 -0.168 0.000 1.038 98 G HN 0.339 8.430 8.290 -0.333 0.000 0.518 99 G N -2.764 106.067 108.800 0.053 0.000 2.334 99 G HA2 -0.210 nan 3.960 nan 0.000 0.315 99 G HA3 -0.210 nan 3.960 nan 0.000 0.315 99 G C -0.584 174.349 174.900 0.056 0.000 1.284 99 G CA -0.658 44.468 45.100 0.044 0.000 0.985 99 G HN -0.192 8.158 8.290 0.100 0.000 0.504 100 A N -0.712 122.134 122.820 0.044 0.000 1.972 100 A HA -0.069 nan 4.320 nan 0.000 0.219 100 A C 0.317 177.932 177.584 0.052 0.000 1.169 100 A CA 1.602 53.664 52.037 0.042 0.000 0.635 100 A CB 0.176 19.195 19.000 0.031 0.000 0.810 100 A HN 0.175 8.347 8.150 0.036 0.000 0.446 101 E N -1.623 118.612 120.200 0.058 0.000 2.546 101 E HA 0.153 nan 4.350 nan 0.000 0.227 101 E C -1.594 175.072 176.600 0.109 0.000 1.009 101 E CA -2.034 54.413 56.400 0.079 0.000 0.813 101 E CB -0.784 28.956 29.700 0.066 0.000 1.269 101 E HN -0.229 8.148 8.360 0.049 0.012 0.432 102 A N 3.857 126.773 122.820 0.161 0.000 2.425 102 A HA 0.281 nan 4.320 nan 0.000 0.249 102 A C -1.040 176.791 177.584 0.411 0.000 1.084 102 A CA 0.353 52.539 52.037 0.250 0.000 0.781 102 A CB 0.645 19.889 19.000 0.407 0.000 1.019 102 A HN 0.229 8.466 8.150 0.145 0.000 0.490 103 R N -1.775 118.880 120.500 0.258 0.000 2.710 103 R HA 0.750 nan 4.340 nan 0.000 0.270 103 R C -1.878 174.429 176.300 0.010 0.000 1.021 103 R CA -1.344 54.895 56.100 0.230 0.000 0.889 103 R CB 3.221 33.625 30.300 0.173 0.000 1.243 103 R HN 0.060 8.350 8.270 0.034 0.000 0.464 104 I N -0.153 120.426 120.570 0.015 0.000 2.410 104 I HA 0.349 nan 4.170 nan 0.000 0.286 104 I C -2.035 174.213 176.117 0.217 0.000 1.009 104 I CA -1.040 60.292 61.300 0.055 0.000 1.111 104 I CB 1.848 39.811 38.000 -0.062 0.000 1.262 104 I HN -0.087 8.183 8.210 0.099 0.000 0.443 105 N N 8.073 126.879 118.700 0.176 0.000 2.425 105 N HA 0.571 nan 4.740 nan 0.000 0.268 105 N C -1.349 174.287 175.510 0.210 0.000 0.991 105 N CA -0.802 52.355 53.050 0.179 0.000 0.931 105 N CB 2.647 41.198 38.487 0.106 0.000 1.130 105 N HN 0.109 8.569 8.380 0.135 0.000 0.493 106 T N 2.508 117.223 114.554 0.269 0.000 2.864 106 T HA 0.747 nan 4.350 nan 0.000 0.289 106 T C -1.363 173.458 174.700 0.202 0.000 1.082 106 T CA -1.951 60.308 62.100 0.264 0.000 1.009 106 T CB 3.519 72.635 68.868 0.414 0.000 1.234 106 T HN 0.585 8.999 8.240 0.289 0.000 0.526 107 Q N -0.537 119.332 119.800 0.115 0.000 2.433 107 Q HA 0.860 nan 4.340 nan 0.000 0.279 107 Q C -1.703 174.249 176.000 -0.079 0.000 1.105 107 Q CA -1.121 54.652 55.803 -0.050 0.000 0.815 107 Q CB 4.915 33.603 28.738 -0.083 0.000 1.403 107 Q HN -0.115 8.222 8.270 0.111 0.000 0.435 108 W N -3.489 117.683 121.300 -0.214 0.000 3.118 108 W HA 0.833 nan 4.660 nan 0.000 0.328 108 W C -2.714 173.596 176.519 -0.349 0.000 1.239 108 W CA -1.912 55.171 57.345 -0.437 0.000 1.176 108 W CB 3.039 31.946 29.460 -0.921 0.000 1.433 108 W HN 0.687 8.393 8.180 -0.790 0.000 0.562 109 L N -0.676 120.565 121.223 0.030 0.000 2.362 109 L HA 0.701 nan 4.340 nan 0.000 0.275 109 L C -2.018 174.875 176.870 0.038 0.000 0.998 109 L CA -1.125 53.734 54.840 0.032 0.000 0.820 109 L CB 2.522 44.556 42.059 -0.042 0.000 1.270 109 L HN 0.446 8.621 8.230 -0.091 0.000 0.415 110 L N 4.639 125.921 121.223 0.098 0.000 2.316 110 L HA 0.614 nan 4.340 nan 0.000 0.280 110 L C -1.835 175.040 176.870 0.008 0.000 1.006 110 L CA -1.218 53.628 54.840 0.011 0.000 0.836 110 L CB 2.574 44.620 42.059 -0.020 0.000 1.221 110 L HN 0.290 8.603 8.230 0.139 0.000 0.418 111 T N 9.323 123.876 114.554 -0.001 0.000 2.859 111 T HA 0.598 nan 4.350 nan 0.000 0.281 111 T C -1.213 173.492 174.700 0.008 0.000 1.005 111 T CA -0.766 61.330 62.100 -0.006 0.000 1.025 111 T CB 1.892 70.755 68.868 -0.008 0.000 0.977 111 T HN 0.580 8.820 8.240 0.000 0.000 0.458 112 S N 3.535 119.230 115.700 -0.007 0.000 2.537 112 S HA 0.601 nan 4.470 nan 0.000 0.301 112 S C -0.204 174.400 174.600 0.007 0.000 1.092 112 S CA -0.470 57.734 58.200 0.008 0.000 1.048 112 S CB 2.929 66.120 63.200 -0.016 0.000 1.053 112 S HN 0.192 8.485 8.310 -0.028 0.000 0.501 113 G N 2.565 111.385 108.800 0.033 0.000 2.360 113 G HA2 0.009 nan 3.960 nan 0.000 0.279 113 G HA3 0.009 nan 3.960 nan 0.000 0.279 113 G C -0.692 174.199 174.900 -0.016 0.000 1.189 113 G CA 0.184 45.294 45.100 0.016 0.000 0.941 113 G HN 0.192 8.523 8.290 0.068 0.000 0.445 114 T N -0.415 114.122 114.554 -0.028 0.000 2.910 114 T HA 0.393 nan 4.350 nan 0.000 0.287 114 T C -0.011 174.672 174.700 -0.029 0.000 1.050 114 T CA -1.146 60.929 62.100 -0.042 0.000 1.011 114 T CB 1.667 70.497 68.868 -0.064 0.000 1.195 114 T HN -0.307 7.921 8.240 -0.022 0.000 0.540 115 T N -1.291 113.247 114.554 -0.027 0.000 2.816 115 T HA 0.187 nan 4.350 nan 0.000 0.282 115 T C 1.724 176.427 174.700 0.004 0.000 0.993 115 T CA -1.242 60.851 62.100 -0.011 0.000 0.994 115 T CB 1.031 69.895 68.868 -0.007 0.000 1.025 115 T HN -0.052 8.168 8.240 -0.034 0.000 0.529 116 E N 1.281 121.491 120.200 0.016 0.000 2.118 116 E HA -0.283 nan 4.350 nan 0.000 0.195 116 E C 2.478 179.115 176.600 0.062 0.000 0.992 116 E CA 2.792 59.212 56.400 0.034 0.000 0.804 116 E CB -0.666 29.053 29.700 0.032 0.000 0.741 116 E HN 0.564 8.932 8.360 0.012 0.000 0.458 117 A N -0.808 122.048 122.820 0.061 0.000 1.972 117 A HA -0.168 nan 4.320 nan 0.000 0.219 117 A C 0.589 178.261 177.584 0.147 0.000 1.169 117 A CA 2.528 54.626 52.037 0.101 0.000 0.635 117 A CB -0.482 18.562 19.000 0.074 0.000 0.810 117 A HN 0.244 8.401 8.150 0.041 0.017 0.446 118 N N -3.958 114.769 118.700 0.045 0.000 2.203 118 N HA 0.122 nan 4.740 nan 0.000 0.207 118 N C 0.884 176.293 175.510 -0.169 0.000 1.130 118 N CA -0.438 52.561 53.050 -0.085 0.000 0.861 118 N CB 0.412 38.831 38.487 -0.113 0.000 1.005 118 N HN -0.631 7.634 8.380 0.022 0.129 0.507 119 A N 1.842 124.650 122.820 -0.020 0.000 1.940 119 A HA -0.213 nan 4.320 nan 0.000 0.219 119 A C 1.339 178.913 177.584 -0.016 0.000 1.176 119 A CA 3.590 55.621 52.037 -0.009 0.000 0.631 119 A CB -0.840 18.192 19.000 0.054 0.000 0.814 119 A HN -0.345 7.652 8.150 0.050 0.183 0.446 120 W N -4.568 116.728 121.300 -0.006 0.000 2.421 120 W HA -0.163 nan 4.660 nan 0.000 0.270 120 W C 0.241 176.755 176.519 -0.008 0.000 1.233 120 W CA 0.961 58.301 57.345 -0.008 0.000 1.226 120 W CB -0.619 28.836 29.460 -0.008 0.000 1.121 120 W HN -0.168 8.196 8.180 0.307 0.000 0.579 121 K N -0.324 119.531 120.400 -0.909 0.000 2.593 121 K HA 0.210 nan 4.320 nan 0.000 0.208 121 K C 0.535 176.893 176.600 -0.404 0.000 1.051 121 K CA -0.245 55.535 56.287 -0.845 0.000 1.111 121 K CB -0.331 31.294 32.500 -1.458 0.000 0.849 121 K HN -0.591 7.059 8.250 -0.922 0.046 0.479 122 S N -0.169 115.383 115.700 -0.247 0.000 2.496 122 S HA -0.058 nan 4.470 nan 0.000 0.224 122 S C -0.702 173.844 174.600 -0.090 0.000 0.996 122 S CA 2.109 60.223 58.200 -0.143 0.000 0.927 122 S CB 1.064 64.208 63.200 -0.094 0.000 0.774 122 S HN -0.326 7.787 8.310 -0.213 0.069 0.524 123 T N 3.302 117.810 114.554 -0.077 0.000 2.812 123 T HA 0.412 nan 4.350 nan 0.000 0.282 123 T C -0.932 173.749 174.700 -0.032 0.000 0.990 123 T CA -0.096 61.979 62.100 -0.041 0.000 0.960 123 T CB 1.768 70.618 68.868 -0.029 0.000 0.948 123 T HN -0.548 7.636 8.240 -0.093 0.000 0.438 124 L N 6.591 127.819 121.223 0.008 0.000 2.352 124 L HA 0.484 nan 4.340 nan 0.000 0.269 124 L C -1.311 175.543 176.870 -0.027 0.000 1.034 124 L CA -0.974 53.881 54.840 0.025 0.000 0.806 124 L CB 2.196 44.333 42.059 0.130 0.000 1.244 124 L HN 0.616 8.863 8.230 0.029 0.000 0.447 125 V N -0.180 119.589 119.914 -0.241 0.000 2.709 125 V HA 0.588 nan 4.120 nan 0.000 0.308 125 V C -1.503 173.984 176.094 -1.012 0.000 1.062 125 V CA -1.874 60.109 62.300 -0.529 0.000 0.901 125 V CB 2.925 34.575 31.823 -0.288 0.000 1.003 125 V HN 0.005 8.071 8.190 -0.207 0.000 0.425 126 G N 5.103 112.807 108.800 -1.826 0.000 2.749 126 G HA2 0.431 nan 3.960 nan 0.000 0.300 126 G HA3 0.431 nan 3.960 nan 0.000 0.300 126 G C -3.612 170.560 174.900 -1.213 0.000 1.352 126 G CA -0.098 44.055 45.100 -1.578 0.000 0.789 126 G HN -0.068 7.093 8.290 -1.881 0.000 0.509 127 H N -5.191 113.535 119.070 -0.573 0.000 2.895 127 H HA 0.679 nan 4.556 nan 0.000 0.373 127 H C -1.796 173.606 175.328 0.124 0.000 1.174 127 H CA -2.269 53.652 56.048 -0.212 0.000 1.144 127 H CB 3.529 33.211 29.762 -0.134 0.000 1.793 127 H HN 0.051 7.899 8.280 -0.719 0.000 0.551 128 D N -0.294 120.286 120.400 0.299 0.000 2.756 128 D HA 0.336 nan 4.640 nan 0.000 0.226 128 D C -1.906 174.434 176.300 0.067 0.000 1.186 128 D CA -0.167 53.930 54.000 0.161 0.000 0.845 128 D CB 4.682 45.574 40.800 0.153 0.000 1.610 128 D HN -0.053 8.414 8.370 0.337 0.105 0.465 129 T N 3.354 117.853 114.554 -0.092 0.000 2.864 129 T HA 0.604 nan 4.350 nan 0.000 0.299 129 T C -1.105 173.530 174.700 -0.107 0.000 1.011 129 T CA -0.510 61.595 62.100 0.009 0.000 0.975 129 T CB 1.066 69.986 68.868 0.087 0.000 0.962 129 T HN 0.023 8.431 8.240 -0.156 -0.261 0.448 130 F N 7.179 127.258 119.950 0.216 0.000 2.410 130 F HA 0.446 nan 4.527 nan 0.000 0.348 130 F C -0.581 175.475 175.800 0.427 0.000 1.106 130 F CA -0.696 57.477 58.000 0.289 0.000 1.163 130 F CB 1.105 40.217 39.000 0.186 0.000 1.129 130 F HN 0.407 8.937 8.300 0.384 0.000 0.516 131 T N -1.349 113.621 114.554 0.693 0.000 2.887 131 T HA 0.563 nan 4.350 nan 0.000 0.292 131 T C -0.085 175.002 174.700 0.645 0.000 1.087 131 T CA -1.819 60.687 62.100 0.676 0.000 1.009 131 T CB 3.354 72.443 68.868 0.370 0.000 1.203 131 T HN 0.781 9.392 8.240 0.618 0.000 0.518 132 K N 0.300 120.875 120.400 0.292 0.000 2.505 132 K HA 0.137 nan 4.320 nan 0.000 0.192 132 K C -0.689 176.041 176.600 0.216 0.000 1.025 132 K CA 0.786 57.086 56.287 0.022 0.000 1.086 132 K CB 0.035 32.330 32.500 -0.342 0.000 0.840 132 K HN 0.524 8.928 8.250 0.257 0.000 0.514 133 V N 0.000 120.059 119.914 0.241 0.000 2.409 133 V HA 0.000 nan 4.120 nan 0.000 0.244 133 V CA 0.000 62.345 62.300 0.075 0.000 1.235 133 V CB 0.000 31.856 31.823 0.055 0.000 1.184 133 V HN 0.000 8.284 8.190 0.311 0.092 0.556