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 1mep_1_B DATA FIRST_RESID 16 DATA SEQUENCE GITGTWYNQL GSTFIVTAGA DGALTGTYEA AVGNAESRYV LTGRYDSAPA DATA SEQUENCE TDGSGTALGW TVAWKNNYRN AHSATTWSGQ YVGGAEARIN TQWLLTSGTT DATA SEQUENCE EANAWKSTLV GHATFTKV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 16 G HA2 0.000 nan 3.960 nan 0.000 0.244 16 G HA3 0.000 3.955 3.960 -0.009 0.000 0.244 16 G C 0.000 174.815 174.900 -0.142 0.000 0.946 16 G CA 0.000 45.077 45.100 -0.039 0.000 0.502 17 I N 2.268 122.539 120.570 -0.498 0.000 2.315 17 I HA -0.015 4.150 4.170 -0.009 0.000 0.248 17 I C 1.119 177.208 176.117 -0.047 0.000 1.117 17 I CA 1.014 62.106 61.300 -0.347 0.000 1.404 17 I CB -0.359 37.253 38.000 -0.647 0.000 1.071 17 I HN 0.024 nan 8.210 nan 0.000 0.419 18 T N 1.986 116.427 114.554 -0.189 0.000 2.829 18 T HA 0.415 4.759 4.350 -0.009 0.000 0.293 18 T C 0.255 174.851 174.700 -0.173 0.000 0.970 18 T CA 0.615 62.603 62.100 -0.188 0.000 1.168 18 T CB 0.401 69.157 68.868 -0.187 0.000 0.911 18 T HN 0.646 nan 8.240 nan 0.000 0.535 19 G N 2.463 111.119 108.800 -0.240 0.000 2.324 19 G HA2 0.388 4.343 3.960 -0.009 0.000 0.293 19 G HA3 0.388 4.343 3.960 -0.009 0.000 0.293 19 G C -1.126 173.461 174.900 -0.522 0.000 1.297 19 G CA -0.910 43.944 45.100 -0.411 0.000 0.853 19 G HN 0.533 nan 8.290 nan 0.000 0.535 20 T N 0.912 115.100 114.554 -0.610 0.000 2.758 20 T HA 0.579 4.923 4.350 -0.009 0.000 0.285 20 T C -1.115 173.094 174.700 -0.819 0.000 0.981 20 T CA 0.141 61.883 62.100 -0.597 0.000 0.965 20 T CB 0.622 69.228 68.868 -0.437 0.000 0.927 20 T HN 0.413 nan 8.240 nan 0.000 0.448 21 W N 2.313 123.271 121.300 -0.569 0.000 2.689 21 W HA 0.646 5.302 4.660 -0.008 0.000 0.340 21 W C -0.874 175.399 176.519 -0.409 0.000 1.060 21 W CA -0.992 56.163 57.345 -0.317 0.000 1.218 21 W CB 0.976 30.436 29.460 -0.001 0.000 1.410 21 W HN 0.581 nan 8.180 nan 0.000 0.528 22 Y N 2.293 122.895 120.300 0.503 0.000 2.485 22 Y HA 0.364 4.908 4.550 -0.009 0.000 0.345 22 Y C 0.439 176.527 175.900 0.313 0.000 0.998 22 Y CA -1.265 57.050 58.100 0.360 0.000 1.059 22 Y CB 1.361 39.923 38.460 0.171 0.000 1.234 22 Y HN 0.430 nan 8.280 nan 0.000 0.461 23 N N 0.500 119.341 118.700 0.236 0.000 2.518 23 N HA 0.093 4.827 4.740 -0.009 0.000 0.284 23 N C 0.749 176.280 175.510 0.035 0.000 1.230 23 N CA -0.839 52.144 53.050 -0.112 0.000 0.941 23 N CB 0.499 38.651 38.487 -0.559 0.000 1.219 23 N HN 0.652 nan 8.380 nan 0.000 0.560 24 Q N -0.027 119.773 119.800 -0.001 0.000 2.234 24 Q HA -0.106 4.229 4.340 -0.009 0.000 0.206 24 Q C 1.184 177.205 176.000 0.034 0.000 0.980 24 Q CA 1.532 57.353 55.803 0.031 0.000 0.869 24 Q CB -0.759 27.997 28.738 0.030 0.000 0.912 24 Q HN 0.748 nan 8.270 nan 0.000 0.436 25 L N -0.057 121.187 121.223 0.036 0.000 2.554 25 L HA 0.163 4.498 4.340 -0.009 0.000 0.226 25 L C 1.318 178.223 176.870 0.058 0.000 1.137 25 L CA 0.555 55.423 54.840 0.047 0.000 0.863 25 L CB -0.211 41.883 42.059 0.058 0.000 0.985 25 L HN 0.507 nan 8.230 nan 0.000 0.451 26 G N -0.784 108.063 108.800 0.078 0.000 2.157 26 G HA2 -0.268 3.686 3.960 -0.009 0.000 0.248 26 G HA3 -0.268 3.686 3.960 -0.009 0.000 0.248 26 G C 0.335 175.320 174.900 0.142 0.000 0.979 26 G CA 0.267 45.421 45.100 0.091 0.000 0.650 26 G HN 0.308 nan 8.290 nan 0.000 0.529 27 S N 0.049 115.840 115.700 0.151 0.000 2.593 27 S HA 0.569 5.034 4.470 -0.009 0.000 0.269 27 S C 0.423 175.097 174.600 0.123 0.000 1.334 27 S CA 0.558 58.829 58.200 0.118 0.000 1.015 27 S CB 1.355 64.644 63.200 0.150 0.000 0.912 27 S HN 0.429 nan 8.310 nan 0.000 0.541 28 T N 2.796 117.313 114.554 -0.061 0.000 2.815 28 T HA 0.412 4.756 4.350 -0.009 0.000 0.289 28 T C -1.199 173.337 174.700 -0.273 0.000 1.000 28 T CA -0.288 61.768 62.100 -0.074 0.000 0.958 28 T CB 0.228 69.110 68.868 0.024 0.000 0.944 28 T HN 0.428 nan 8.240 nan 0.000 0.442 29 F N 5.510 125.223 119.950 -0.394 0.000 2.347 29 F HA 0.600 5.122 4.527 -0.008 0.000 0.366 29 F C -0.997 174.621 175.800 -0.303 0.000 1.107 29 F CA -1.992 55.751 58.000 -0.429 0.000 1.058 29 F CB 0.197 38.880 39.000 -0.529 0.000 1.236 29 F HN 0.441 nan 8.300 nan 0.000 0.456 30 I N 7.669 127.993 120.570 -0.409 0.000 2.330 30 I HA 0.382 4.546 4.170 -0.009 0.000 0.286 30 I C -0.790 174.997 176.117 -0.549 0.000 1.025 30 I CA -0.824 60.216 61.300 -0.434 0.000 1.197 30 I CB 1.328 39.183 38.000 -0.241 0.000 1.358 30 I HN 0.355 nan 8.210 nan 0.000 0.467 31 V N 5.445 124.942 119.914 -0.694 0.000 2.914 31 V HA 0.581 4.696 4.120 -0.009 0.000 0.314 31 V C -0.402 175.446 176.094 -0.410 0.000 1.084 31 V CA -0.047 61.852 62.300 -0.668 0.000 0.963 31 V CB 2.750 33.870 31.823 -1.171 0.000 1.025 31 V HN 0.687 nan 8.190 nan 0.000 0.432 32 T N 5.077 119.449 114.554 -0.304 0.000 2.812 32 T HA 0.684 5.029 4.350 -0.009 0.000 0.282 32 T C -0.334 174.234 174.700 -0.219 0.000 0.990 32 T CA 0.034 62.000 62.100 -0.224 0.000 0.960 32 T CB 1.331 70.109 68.868 -0.150 0.000 0.948 32 T HN 1.073 nan 8.240 nan 0.000 0.438 33 A N 2.994 125.655 122.820 -0.265 0.000 2.260 33 A HA 0.709 5.024 4.320 -0.009 0.000 0.312 33 A C 0.848 178.406 177.584 -0.043 0.000 1.321 33 A CA -0.606 51.248 52.037 -0.305 0.000 0.928 33 A CB 0.032 18.572 19.000 -0.767 0.000 1.158 33 A HN 0.923 nan 8.150 nan 0.000 0.542 34 G N 0.625 109.484 108.800 0.097 0.000 2.539 34 G HA2 0.458 4.413 3.960 -0.009 0.000 0.258 34 G HA3 0.458 4.413 3.960 -0.009 0.000 0.258 34 G C 0.985 175.979 174.900 0.156 0.000 1.202 34 G CA 0.093 45.250 45.100 0.095 0.000 0.851 34 G HN 1.307 nan 8.290 nan 0.000 0.556 35 A N -0.072 122.799 122.820 0.085 0.000 2.209 35 A HA 0.069 4.384 4.320 -0.009 0.000 0.212 35 A C 1.637 179.240 177.584 0.033 0.000 1.158 35 A CA 1.566 53.651 52.037 0.081 0.000 0.742 35 A CB -0.046 18.977 19.000 0.040 0.000 0.790 35 A HN 0.567 nan 8.150 nan 0.000 0.472 36 D N -2.192 118.221 120.400 0.021 0.000 2.369 36 D HA 0.304 4.939 4.640 -0.009 0.000 0.211 36 D C 1.096 177.330 176.300 -0.111 0.000 1.077 36 D CA 1.077 55.054 54.000 -0.039 0.000 0.842 36 D CB 0.198 40.988 40.800 -0.017 0.000 0.947 36 D HN 0.413 nan 8.370 nan 0.000 0.509 37 G N -0.631 108.081 108.800 -0.146 0.000 2.183 37 G HA2 -0.003 3.951 3.960 -0.009 0.000 0.168 37 G HA3 -0.003 3.951 3.960 -0.009 0.000 0.168 37 G C 0.336 175.260 174.900 0.040 0.000 1.008 37 G CA -0.097 44.758 45.100 -0.410 0.000 0.677 37 G HN 0.512 nan 8.290 nan 0.000 0.498 38 A N 0.417 123.346 122.820 0.181 0.000 2.363 38 A HA 0.779 5.094 4.320 -0.009 0.000 0.270 38 A C -0.319 177.394 177.584 0.215 0.000 1.121 38 A CA -0.022 52.119 52.037 0.174 0.000 0.800 38 A CB 0.859 19.914 19.000 0.092 0.000 1.052 38 A HN 0.756 nan 8.150 nan 0.000 0.493 39 L N 2.596 123.912 121.223 0.154 0.000 2.322 39 L HA 0.704 5.039 4.340 -0.009 0.000 0.281 39 L C 0.555 177.434 176.870 0.016 0.000 1.014 39 L CA 0.404 55.273 54.840 0.048 0.000 0.815 39 L CB 1.748 43.860 42.059 0.088 0.000 1.247 39 L HN 0.935 nan 8.230 nan 0.000 0.421 40 T N -0.050 114.471 114.554 -0.055 0.000 2.883 40 T HA 0.984 5.329 4.350 -0.009 0.000 0.301 40 T C -0.235 174.400 174.700 -0.108 0.000 1.158 40 T CA -0.175 61.898 62.100 -0.046 0.000 1.007 40 T CB 2.238 71.089 68.868 -0.028 0.000 1.186 40 T HN 0.996 nan 8.240 nan 0.000 0.499 41 G N 0.722 109.477 108.800 -0.075 0.000 2.398 41 G HA2 0.502 4.457 3.960 -0.009 0.000 0.251 41 G HA3 0.502 4.457 3.960 -0.009 0.000 0.251 41 G C -0.763 174.119 174.900 -0.031 0.000 1.277 41 G CA 0.040 45.078 45.100 -0.103 0.000 0.927 41 G HN 1.777 nan 8.290 nan 0.000 0.477 42 T N -2.632 111.908 114.554 -0.023 0.000 2.903 42 T HA 0.700 5.045 4.350 -0.009 0.000 0.299 42 T C -1.566 173.230 174.700 0.159 0.000 1.093 42 T CA -0.594 61.550 62.100 0.074 0.000 1.002 42 T CB 2.517 71.413 68.868 0.048 0.000 1.127 42 T HN 1.286 nan 8.240 nan 0.000 0.488 43 Y N 0.557 120.940 120.300 0.139 0.000 2.425 43 Y HA 0.614 5.159 4.550 -0.009 0.000 0.344 43 Y C -0.445 175.663 175.900 0.346 0.000 0.969 43 Y CA -0.833 57.392 58.100 0.208 0.000 1.052 43 Y CB 1.957 40.511 38.460 0.156 0.000 1.215 43 Y HN 0.967 nan 8.280 nan 0.000 0.451 44 E N 4.495 124.759 120.200 0.106 0.000 2.220 44 E HA 0.672 5.017 4.350 -0.009 0.000 0.256 44 E C -1.583 175.151 176.600 0.223 0.000 0.881 44 E CA -0.890 55.681 56.400 0.284 0.000 0.766 44 E CB 1.053 30.844 29.700 0.153 0.000 1.187 44 E HN 0.796 nan 8.360 nan 0.000 0.419 45 A N 3.226 126.336 122.820 0.484 0.000 2.363 45 A HA 0.565 4.880 4.320 -0.009 0.000 0.270 45 A C 0.708 178.394 177.584 0.171 0.000 1.121 45 A CA 0.295 52.548 52.037 0.361 0.000 0.800 45 A CB 1.032 20.139 19.000 0.179 0.000 1.052 45 A HN 0.766 nan 8.150 nan 0.000 0.493 46 A N 2.067 124.958 122.820 0.118 0.000 2.275 46 A HA 0.447 4.762 4.320 -0.009 0.000 0.212 46 A C 0.739 178.337 177.584 0.024 0.000 1.201 46 A CA 1.004 53.081 52.037 0.067 0.000 0.843 46 A CB -0.637 18.401 19.000 0.064 0.000 0.873 46 A HN 1.997 nan 8.150 nan 0.000 0.492 47 V N -5.640 114.270 119.914 -0.008 0.000 3.147 47 V HA 0.881 4.995 4.120 -0.009 0.000 0.306 47 V C 0.042 176.050 176.094 -0.143 0.000 1.209 47 V CA -0.262 62.005 62.300 -0.055 0.000 1.023 47 V CB 0.938 32.733 31.823 -0.047 0.000 1.059 47 V HN 1.928 nan 8.190 nan 0.000 0.435 48 G N 2.095 110.802 108.800 -0.156 0.000 2.685 48 G HA2 -0.150 3.804 3.960 -0.009 0.000 0.387 48 G HA3 -0.150 3.804 3.960 -0.009 0.000 0.387 48 G C -0.407 174.362 174.900 -0.218 0.000 1.324 48 G CA 0.077 45.032 45.100 -0.242 0.000 0.878 48 G HN 1.793 nan 8.290 nan 0.000 0.527 49 N N 1.301 119.840 118.700 -0.269 0.000 3.178 49 N HA 0.579 5.314 4.740 -0.009 0.000 0.300 49 N C 0.170 175.594 175.510 -0.144 0.000 1.242 49 N CA 1.015 53.966 53.050 -0.166 0.000 1.192 49 N CB -0.510 37.893 38.487 -0.139 0.000 1.463 49 N HN 1.435 nan 8.380 nan 0.000 0.539 50 A N 1.369 124.149 122.820 -0.066 0.000 2.606 50 A HA 0.709 5.024 4.320 -0.009 0.000 0.293 50 A C -1.206 176.520 177.584 0.236 0.000 1.082 50 A CA -0.796 51.325 52.037 0.141 0.000 0.685 50 A CB 1.328 20.279 19.000 -0.081 0.000 1.284 50 A HN 0.495 nan 8.150 nan 0.000 0.408 51 E N 0.621 121.061 120.200 0.400 0.000 2.392 51 E HA 0.648 4.993 4.350 -0.009 0.000 0.279 51 E C -0.100 176.573 176.600 0.121 0.000 0.964 51 E CA -0.144 56.365 56.400 0.182 0.000 0.777 51 E CB 1.449 31.160 29.700 0.019 0.000 1.249 51 E HN 1.800 nan 8.360 nan 0.000 0.449 52 S N 0.351 116.064 115.700 0.022 0.000 3.251 52 S HA -0.232 4.233 4.470 -0.009 0.000 0.633 52 S C -0.368 174.285 174.600 0.088 0.000 2.788 52 S CA 0.882 59.069 58.200 -0.022 0.000 3.086 52 S CB -0.353 62.745 63.200 -0.170 0.000 0.327 52 S HN 0.694 nan 8.310 nan 0.000 1.718 53 R N -0.119 120.400 120.500 0.032 0.000 2.536 53 R HA 0.617 4.952 4.340 -0.009 0.000 0.279 53 R C -1.193 175.058 176.300 -0.081 0.000 1.001 53 R CA -0.271 55.884 56.100 0.091 0.000 1.027 53 R CB 0.684 31.028 30.300 0.074 0.000 1.096 53 R HN 0.487 nan 8.270 nan 0.000 0.502 54 Y N -0.328 120.084 120.300 0.185 0.000 2.499 54 Y HA 0.261 4.806 4.550 -0.008 0.000 0.347 54 Y C 0.071 176.002 175.900 0.052 0.000 0.987 54 Y CA -1.017 57.150 58.100 0.111 0.000 1.044 54 Y CB 1.571 40.062 38.460 0.051 0.000 1.245 54 Y HN 0.185 nan 8.280 nan 0.000 0.461 55 V N 4.605 124.612 119.914 0.154 0.000 2.740 55 V HA 0.175 4.290 4.120 -0.009 0.000 0.303 55 V C -0.123 176.019 176.094 0.080 0.000 1.054 55 V CA -0.103 62.249 62.300 0.087 0.000 1.106 55 V CB 0.302 32.156 31.823 0.051 0.000 0.957 55 V HN 0.590 nan 8.190 nan 0.000 0.486 56 L N 3.028 124.301 121.223 0.083 0.000 2.354 56 L HA 1.070 5.405 4.340 -0.009 0.000 0.264 56 L C -0.252 176.676 176.870 0.096 0.000 1.008 56 L CA -0.280 54.627 54.840 0.111 0.000 0.819 56 L CB 2.409 44.572 42.059 0.172 0.000 1.339 56 L HN 0.716 nan 8.230 nan 0.000 0.420 57 T N -1.370 113.266 114.554 0.136 0.000 2.900 57 T HA 0.977 5.322 4.350 -0.009 0.000 0.303 57 T C -0.292 174.525 174.700 0.194 0.000 1.142 57 T CA -0.048 62.125 62.100 0.123 0.000 1.007 57 T CB 1.578 70.494 68.868 0.081 0.000 1.156 57 T HN 1.468 nan 8.240 nan 0.000 0.490 58 G N 0.999 109.909 108.800 0.184 0.000 2.494 58 G HA2 0.655 4.610 3.960 -0.009 0.000 0.308 58 G HA3 0.655 4.610 3.960 -0.009 0.000 0.308 58 G C -1.978 173.040 174.900 0.197 0.000 1.263 58 G CA -1.009 44.229 45.100 0.229 0.000 0.840 58 G HN 0.755 nan 8.290 nan 0.000 0.479 59 R N -0.921 119.711 120.500 0.221 0.000 2.698 59 R HA 0.592 4.927 4.340 -0.009 0.000 0.275 59 R C -1.607 174.863 176.300 0.283 0.000 1.001 59 R CA -0.633 55.589 56.100 0.202 0.000 0.896 59 R CB 1.655 32.018 30.300 0.105 0.000 1.218 59 R HN 0.866 nan 8.270 nan 0.000 0.462 60 Y N -2.079 118.255 120.300 0.057 0.000 2.609 60 Y HA 0.481 5.025 4.550 -0.009 0.000 0.342 60 Y C -0.586 175.337 175.900 0.039 0.000 1.058 60 Y CA -1.780 56.353 58.100 0.055 0.000 1.055 60 Y CB 0.896 39.376 38.460 0.033 0.000 1.292 60 Y HN 0.413 nan 8.280 nan 0.000 0.476 61 D N 1.196 121.586 120.400 -0.017 0.000 2.344 61 D HA 0.117 4.752 4.640 -0.009 0.000 0.253 61 D C 0.653 176.811 176.300 -0.236 0.000 1.255 61 D CA 0.408 54.337 54.000 -0.118 0.000 0.894 61 D CB 0.849 41.661 40.800 0.020 0.000 1.067 61 D HN 0.690 nan 8.370 nan 0.000 0.492 62 S N 2.292 117.730 115.700 -0.438 0.000 2.603 62 S HA 0.224 4.689 4.470 -0.009 0.000 0.220 62 S C 0.832 175.377 174.600 -0.092 0.000 0.967 62 S CA -0.115 57.862 58.200 -0.371 0.000 0.920 62 S CB 0.301 63.237 63.200 -0.441 0.000 0.773 62 S HN 0.449 nan 8.310 nan 0.000 0.529 63 A N 2.298 125.085 122.820 -0.056 0.000 3.355 63 A HA 0.583 4.898 4.320 -0.009 0.000 0.290 63 A C -2.696 174.900 177.584 0.020 0.000 0.973 63 A CA -1.282 50.752 52.037 -0.006 0.000 0.933 63 A CB 0.162 19.151 19.000 -0.017 0.000 1.138 63 A HN 0.347 nan 8.150 nan 0.000 0.490 64 P HA 0.323 nan 4.420 nan 0.000 0.270 64 P C 0.535 177.869 177.300 0.057 0.000 1.223 64 P CA 0.106 63.248 63.100 0.070 0.000 0.785 64 P CB 0.607 32.376 31.700 0.114 0.000 0.923 65 A N 1.241 124.093 122.820 0.054 0.000 2.586 65 A HA 0.157 4.472 4.320 -0.009 0.000 0.231 65 A C 0.924 178.540 177.584 0.053 0.000 1.055 65 A CA 0.794 52.859 52.037 0.047 0.000 0.756 65 A CB -0.673 18.353 19.000 0.043 0.000 0.988 65 A HN 0.588 nan 8.150 nan 0.000 0.509 66 T N -0.074 114.507 114.554 0.044 0.000 3.393 66 T HA 0.357 4.702 4.350 -0.009 0.000 0.255 66 T C -0.258 174.465 174.700 0.039 0.000 1.008 66 T CA 0.171 62.299 62.100 0.046 0.000 1.053 66 T CB -0.607 68.286 68.868 0.041 0.000 1.120 66 T HN 0.745 nan 8.240 nan 0.000 0.538 67 D N -0.508 119.915 120.400 0.038 0.000 2.620 67 D HA 0.275 4.910 4.640 -0.009 0.000 0.260 67 D C 1.397 177.716 176.300 0.032 0.000 1.367 67 D CA 0.158 54.177 54.000 0.031 0.000 0.805 67 D CB -0.219 40.598 40.800 0.028 0.000 1.096 67 D HN 0.485 nan 8.370 nan 0.000 0.488 68 G N -0.005 108.817 108.800 0.037 0.000 2.179 68 G HA2 -0.289 3.666 3.960 -0.009 0.000 0.260 68 G HA3 -0.289 3.666 3.960 -0.009 0.000 0.260 68 G C 0.431 175.353 174.900 0.037 0.000 0.977 68 G CA 0.283 45.404 45.100 0.035 0.000 0.641 68 G HN 0.439 nan 8.290 nan 0.000 0.533 69 S N 0.489 116.215 115.700 0.044 0.000 2.585 69 S HA 0.545 5.009 4.470 -0.009 0.000 0.273 69 S C 1.226 175.864 174.600 0.064 0.000 1.339 69 S CA 0.153 58.382 58.200 0.048 0.000 1.028 69 S CB 1.128 64.357 63.200 0.048 0.000 0.906 69 S HN 1.247 nan 8.310 nan 0.000 0.528 70 G N 0.867 109.706 108.800 0.064 0.000 2.667 70 G HA2 0.360 4.314 3.960 -0.009 0.000 0.250 70 G HA3 0.360 4.314 3.960 -0.009 0.000 0.250 70 G C -0.592 174.390 174.900 0.136 0.000 1.212 70 G CA -0.409 44.744 45.100 0.088 0.000 0.874 70 G HN 0.579 nan 8.290 nan 0.000 0.561 71 T N 1.011 115.691 114.554 0.210 0.000 2.753 71 T HA 0.545 4.889 4.350 -0.009 0.000 0.297 71 T C 0.678 175.505 174.700 0.212 0.000 0.981 71 T CA 0.021 62.261 62.100 0.234 0.000 0.956 71 T CB 0.986 70.050 68.868 0.328 0.000 0.936 71 T HN 0.834 nan 8.240 nan 0.000 0.463 72 A N 3.996 126.913 122.820 0.161 0.000 2.483 72 A HA 0.653 4.968 4.320 -0.009 0.000 0.238 72 A C -0.228 177.469 177.584 0.189 0.000 1.070 72 A CA -0.148 51.978 52.037 0.148 0.000 0.770 72 A CB -0.265 18.796 19.000 0.102 0.000 1.008 72 A HN 0.807 nan 8.150 nan 0.000 0.497 73 L N -1.764 119.574 121.223 0.192 0.000 2.999 73 L HA 0.966 5.301 4.340 -0.009 0.000 0.274 73 L C -0.206 176.801 176.870 0.228 0.000 1.044 73 L CA 0.023 55.009 54.840 0.243 0.000 0.943 73 L CB 0.809 43.047 42.059 0.300 0.000 1.522 73 L HN 1.445 nan 8.230 nan 0.000 0.400 74 G N -1.562 107.406 108.800 0.280 0.000 2.601 74 G HA2 0.688 4.643 3.960 -0.009 0.000 0.291 74 G HA3 0.688 4.643 3.960 -0.009 0.000 0.291 74 G C -2.515 172.612 174.900 0.379 0.000 1.456 74 G CA 0.011 45.246 45.100 0.226 0.000 0.804 74 G HN 1.656 nan 8.290 nan 0.000 0.499 75 W N -0.667 120.699 121.300 0.110 0.000 3.066 75 W HA 0.796 5.452 4.660 -0.007 0.000 0.330 75 W C -1.209 175.401 176.519 0.152 0.000 1.253 75 W CA -1.211 56.186 57.345 0.087 0.000 1.187 75 W CB 1.072 30.544 29.460 0.021 0.000 1.434 75 W HN 0.622 nan 8.180 nan 0.000 0.572 76 T N 1.851 116.569 114.554 0.274 0.000 2.886 76 T HA 0.595 4.940 4.350 -0.009 0.000 0.292 76 T C -1.506 173.262 174.700 0.113 0.000 1.012 76 T CA -0.629 61.535 62.100 0.107 0.000 0.982 76 T CB 1.843 70.729 68.868 0.031 0.000 1.018 76 T HN 0.442 nan 8.240 nan 0.000 0.451 77 V N 2.362 122.231 119.914 -0.075 0.000 2.444 77 V HA 0.725 4.840 4.120 -0.009 0.000 0.294 77 V C 0.057 175.768 176.094 -0.637 0.000 1.022 77 V CA -0.942 61.108 62.300 -0.418 0.000 0.850 77 V CB 1.444 32.723 31.823 -0.907 0.000 0.992 77 V HN 1.101 nan 8.190 nan 0.000 0.426 78 A N 4.223 126.812 122.820 -0.384 0.000 2.289 78 A HA 0.515 4.830 4.320 -0.009 0.000 0.298 78 A C -0.385 177.023 177.584 -0.293 0.000 1.208 78 A CA -0.432 51.433 52.037 -0.286 0.000 0.845 78 A CB 0.136 19.093 19.000 -0.073 0.000 1.125 78 A HN 0.949 nan 8.150 nan 0.000 0.517 79 W N 2.688 123.946 121.300 -0.069 0.000 1.830 79 W HA 0.248 4.902 4.660 -0.010 0.000 0.461 79 W C 0.868 177.450 176.519 0.104 0.000 0.613 79 W CA 0.035 57.249 57.345 -0.218 0.000 2.422 79 W CB 0.076 29.340 29.460 -0.327 0.000 1.059 79 W HN 0.587 nan 8.180 nan 0.000 0.479 80 K N 2.761 123.385 120.400 0.374 0.000 2.292 80 K HA 0.252 4.567 4.320 -0.009 0.000 0.257 80 K C -0.203 176.592 176.600 0.325 0.000 0.940 80 K CA -0.472 56.005 56.287 0.317 0.000 0.811 80 K CB 0.726 33.316 32.500 0.149 0.000 1.120 80 K HN 0.150 nan 8.250 nan 0.000 0.428 81 N N 1.896 120.696 118.700 0.166 0.000 3.418 81 N HA 0.168 4.902 4.740 -0.009 0.000 0.316 81 N C -0.119 175.323 175.510 -0.112 0.000 1.601 81 N CA -0.675 52.332 53.050 -0.071 0.000 0.805 81 N CB -0.060 38.195 38.487 -0.387 0.000 1.873 81 N HN 0.366 nan 8.380 nan 0.000 0.615 82 N N -1.170 117.358 118.700 -0.287 0.000 2.453 82 N HA -0.008 4.727 4.740 -0.009 0.000 0.183 82 N C 0.345 175.595 175.510 -0.434 0.000 1.041 82 N CA 1.116 53.914 53.050 -0.419 0.000 0.900 82 N CB -0.317 37.782 38.487 -0.645 0.000 0.961 82 N HN 0.495 nan 8.380 nan 0.000 0.443 83 Y N -0.343 119.935 120.300 -0.036 0.000 2.558 83 Y HA 0.269 4.813 4.550 -0.009 0.000 0.273 83 Y C 0.900 176.813 175.900 0.022 0.000 1.100 83 Y CA -0.276 57.818 58.100 -0.010 0.000 1.276 83 Y CB 0.459 38.909 38.460 -0.017 0.000 1.196 83 Y HN -0.044 nan 8.280 nan 0.000 0.527 84 R N -0.659 119.961 120.500 0.200 0.000 2.728 84 R HA 0.456 4.791 4.340 -0.009 0.000 0.274 84 R C -2.033 174.361 176.300 0.157 0.000 1.030 84 R CA -0.973 55.220 56.100 0.156 0.000 0.876 84 R CB 0.946 31.348 30.300 0.170 0.000 1.259 84 R HN -0.119 nan 8.270 nan 0.000 0.468 85 N N -0.184 118.540 118.700 0.039 0.000 2.519 85 N HA 0.407 5.141 4.740 -0.009 0.000 0.286 85 N C -0.877 174.475 175.510 -0.264 0.000 1.079 85 N CA -0.203 52.795 53.050 -0.086 0.000 0.878 85 N CB 2.285 40.648 38.487 -0.207 0.000 1.375 85 N HN 0.753 nan 8.380 nan 0.000 0.514 86 A N 2.227 124.993 122.820 -0.091 0.000 2.275 86 A HA 0.142 4.456 4.320 -0.009 0.000 0.212 86 A C 0.034 177.604 177.584 -0.024 0.000 1.201 86 A CA 0.170 52.162 52.037 -0.074 0.000 0.843 86 A CB -0.533 18.445 19.000 -0.037 0.000 0.873 86 A HN 0.813 nan 8.150 nan 0.000 0.492 87 H N 0.373 119.506 119.070 0.105 0.000 2.692 87 H HA -0.148 4.403 4.556 -0.009 0.000 0.316 87 H C 0.122 175.492 175.328 0.070 0.000 1.176 87 H CA 0.864 56.957 56.048 0.075 0.000 1.142 87 H CB -2.152 27.636 29.762 0.044 0.000 1.475 87 H HN 0.814 nan 8.280 nan 0.000 0.423 88 S N -1.724 114.094 115.700 0.197 0.000 2.625 88 S HA 0.925 5.390 4.470 -0.009 0.000 0.271 88 S C -0.730 174.036 174.600 0.276 0.000 1.161 88 S CA -0.450 57.862 58.200 0.187 0.000 0.820 88 S CB 3.185 66.460 63.200 0.124 0.000 1.137 88 S HN 0.959 nan 8.310 nan 0.000 0.470 89 A N 0.772 123.713 122.820 0.202 0.000 2.488 89 A HA 0.798 5.113 4.320 -0.009 0.000 0.298 89 A C -0.601 177.005 177.584 0.037 0.000 1.044 89 A CA -0.690 51.381 52.037 0.057 0.000 0.693 89 A CB 1.590 20.569 19.000 -0.035 0.000 1.272 89 A HN 0.834 nan 8.150 nan 0.000 0.402 90 T N 2.094 116.614 114.554 -0.056 0.000 2.855 90 T HA 0.710 5.055 4.350 -0.009 0.000 0.281 90 T C 0.087 174.518 174.700 -0.448 0.000 1.007 90 T CA -0.077 61.841 62.100 -0.304 0.000 1.009 90 T CB 1.384 69.910 68.868 -0.571 0.000 0.983 90 T HN 1.012 nan 8.240 nan 0.000 0.455 91 T N 0.147 114.429 114.554 -0.453 0.000 2.807 91 T HA 0.573 4.918 4.350 -0.009 0.000 0.279 91 T C -0.912 173.473 174.700 -0.525 0.000 0.993 91 T CA -0.893 60.994 62.100 -0.355 0.000 0.970 91 T CB 1.049 69.810 68.868 -0.178 0.000 0.950 91 T HN 0.540 nan 8.240 nan 0.000 0.441 92 W N 1.852 122.747 121.300 -0.676 0.000 2.478 92 W HA 0.559 5.214 4.660 -0.008 0.000 0.318 92 W C 0.113 176.329 176.519 -0.505 0.000 1.062 92 W CA -0.830 56.092 57.345 -0.706 0.000 1.210 92 W CB 2.094 30.590 29.460 -1.608 0.000 1.325 92 W HN 0.673 nan 8.180 nan 0.000 0.496 93 S N 2.054 117.724 115.700 -0.049 0.000 2.552 93 S HA 0.838 5.303 4.470 -0.009 0.000 0.314 93 S C -0.068 174.575 174.600 0.071 0.000 1.099 93 S CA -0.124 58.081 58.200 0.007 0.000 1.070 93 S CB 1.052 64.249 63.200 -0.006 0.000 0.998 93 S HN 0.719 nan 8.310 nan 0.000 0.474 94 G N 2.792 111.661 108.800 0.115 0.000 2.578 94 G HA2 0.589 4.543 3.960 -0.009 0.000 0.302 94 G HA3 0.589 4.543 3.960 -0.009 0.000 0.302 94 G C -2.079 172.913 174.900 0.153 0.000 1.243 94 G CA -0.741 44.445 45.100 0.144 0.000 0.843 94 G HN 0.800 nan 8.290 nan 0.000 0.486 95 Q N -1.208 118.685 119.800 0.156 0.000 2.379 95 Q HA 0.583 4.918 4.340 -0.009 0.000 0.278 95 Q C -1.868 174.234 176.000 0.169 0.000 1.068 95 Q CA -1.050 54.849 55.803 0.160 0.000 0.816 95 Q CB 2.657 31.469 28.738 0.122 0.000 1.387 95 Q HN 0.695 nan 8.270 nan 0.000 0.413 96 Y N 1.707 122.040 120.300 0.054 0.000 2.335 96 Y HA 0.484 5.029 4.550 -0.009 0.000 0.331 96 Y C -1.289 174.650 175.900 0.065 0.000 1.094 96 Y CA -0.413 57.697 58.100 0.017 0.000 1.253 96 Y CB 1.189 39.642 38.460 -0.011 0.000 1.203 96 Y HN 0.490 nan 8.280 nan 0.000 0.508 97 V N 7.842 127.452 119.914 -0.506 0.000 2.350 97 V HA 0.487 4.602 4.120 -0.009 0.000 0.285 97 V C 0.652 176.348 176.094 -0.663 0.000 1.014 97 V CA -0.251 61.807 62.300 -0.402 0.000 0.831 97 V CB 0.711 32.444 31.823 -0.149 0.000 1.000 97 V HN 1.077 nan 8.190 nan 0.000 0.433 98 G N 2.742 111.224 108.800 -0.530 0.000 2.494 98 G HA2 0.680 4.635 3.960 -0.009 0.000 0.270 98 G HA3 0.680 4.635 3.960 -0.009 0.000 0.270 98 G C 0.541 175.391 174.900 -0.083 0.000 1.423 98 G CA 0.331 45.240 45.100 -0.319 0.000 1.055 98 G HN 1.525 nan 8.290 nan 0.000 0.536 99 G N -1.372 107.443 108.800 0.024 0.000 2.512 99 G HA2 0.205 4.160 3.960 -0.009 0.000 0.240 99 G HA3 0.205 4.160 3.960 -0.009 0.000 0.240 99 G C 1.395 176.315 174.900 0.034 0.000 1.246 99 G CA 1.586 46.706 45.100 0.033 0.000 0.919 99 G HN 2.002 nan 8.290 nan 0.000 0.577 100 A N -0.347 122.490 122.820 0.028 0.000 2.223 100 A HA -0.179 4.136 4.320 -0.009 0.000 0.247 100 A C 1.351 178.957 177.584 0.036 0.000 2.041 100 A CA 3.050 55.104 52.037 0.029 0.000 0.965 100 A CB -0.732 18.283 19.000 0.025 0.000 0.749 100 A HN 1.652 nan 8.150 nan 0.000 0.510 101 E N 0.307 120.533 120.200 0.043 0.000 2.102 101 E HA 0.532 4.877 4.350 -0.009 0.000 0.263 101 E C -0.530 176.121 176.600 0.085 0.000 0.894 101 E CA 0.042 56.481 56.400 0.064 0.000 0.746 101 E CB 1.010 30.752 29.700 0.070 0.000 1.129 101 E HN 0.632 nan 8.360 nan 0.000 0.416 102 A N 5.273 128.163 122.820 0.117 0.000 2.425 102 A HA 0.394 4.709 4.320 -0.009 0.000 0.249 102 A C 0.287 178.075 177.584 0.339 0.000 1.084 102 A CA -0.216 51.918 52.037 0.160 0.000 0.781 102 A CB 0.371 19.542 19.000 0.285 0.000 1.019 102 A HN 0.743 nan 8.150 nan 0.000 0.490 103 R N 1.408 122.034 120.500 0.210 0.000 2.764 103 R HA 0.688 5.022 4.340 -0.009 0.000 0.270 103 R C -2.035 174.304 176.300 0.065 0.000 1.014 103 R CA -0.755 55.532 56.100 0.311 0.000 0.904 103 R CB 1.027 31.463 30.300 0.227 0.000 1.236 103 R HN 0.487 nan 8.270 nan 0.000 0.466 104 I N 2.182 122.783 120.570 0.050 0.000 2.382 104 I HA 0.289 4.454 4.170 -0.009 0.000 0.286 104 I C -0.693 175.575 176.117 0.252 0.000 1.002 104 I CA -1.044 60.277 61.300 0.035 0.000 1.135 104 I CB 1.872 39.751 38.000 -0.203 0.000 1.288 104 I HN 0.408 nan 8.210 nan 0.000 0.448 105 N N 5.225 124.046 118.700 0.202 0.000 2.422 105 N HA 0.394 5.129 4.740 -0.009 0.000 0.266 105 N C -0.298 175.361 175.510 0.248 0.000 1.007 105 N CA -0.201 52.982 53.050 0.221 0.000 0.941 105 N CB 1.943 40.514 38.487 0.140 0.000 1.115 105 N HN 0.659 nan 8.380 nan 0.000 0.492 106 T N -0.924 113.824 114.554 0.324 0.000 2.901 106 T HA 0.509 4.854 4.350 -0.009 0.000 0.293 106 T C -0.551 174.304 174.700 0.258 0.000 1.084 106 T CA -0.867 61.426 62.100 0.323 0.000 1.008 106 T CB 2.098 71.274 68.868 0.512 0.000 1.170 106 T HN 0.294 nan 8.240 nan 0.000 0.509 107 Q N 0.880 120.770 119.800 0.149 0.000 2.377 107 Q HA 0.580 4.915 4.340 -0.009 0.000 0.271 107 Q C -1.110 174.862 176.000 -0.047 0.000 1.077 107 Q CA -0.988 54.810 55.803 -0.007 0.000 0.820 107 Q CB 2.478 31.174 28.738 -0.069 0.000 1.347 107 Q HN 0.843 nan 8.270 nan 0.000 0.444 108 W N 1.681 122.858 121.300 -0.204 0.000 3.031 108 W HA 0.737 5.395 4.660 -0.003 0.000 0.337 108 W C -2.072 174.223 176.519 -0.373 0.000 1.187 108 W CA -1.051 56.004 57.345 -0.483 0.000 1.166 108 W CB 0.806 29.658 29.460 -1.014 0.000 1.437 108 W HN 0.430 nan 8.180 nan 0.000 0.551 109 L N 3.518 124.737 121.223 -0.005 0.000 2.404 109 L HA 0.336 4.671 4.340 -0.009 0.000 0.272 109 L C -0.974 175.906 176.870 0.018 0.000 0.980 109 L CA -0.914 53.925 54.840 -0.001 0.000 0.836 109 L CB 1.884 43.894 42.059 -0.081 0.000 1.238 109 L HN 0.277 nan 8.230 nan 0.000 0.408 110 L N 3.614 124.915 121.223 0.130 0.000 2.283 110 L HA 0.514 4.849 4.340 -0.009 0.000 0.281 110 L C -0.296 176.581 176.870 0.011 0.000 1.033 110 L CA 0.304 55.162 54.840 0.030 0.000 0.848 110 L CB 1.321 43.390 42.059 0.016 0.000 1.226 110 L HN 0.436 nan 8.230 nan 0.000 0.429 111 T N 3.062 117.615 114.554 -0.002 0.000 2.767 111 T HA 0.477 4.822 4.350 -0.009 0.000 0.284 111 T C 0.095 174.801 174.700 0.009 0.000 0.973 111 T CA -0.335 61.759 62.100 -0.009 0.000 0.996 111 T CB 0.978 69.837 68.868 -0.015 0.000 0.927 111 T HN 0.621 nan 8.240 nan 0.000 0.456 112 S N 1.823 117.517 115.700 -0.010 0.000 2.541 112 S HA 0.563 5.028 4.470 -0.009 0.000 0.283 112 S C 0.884 175.487 174.600 0.005 0.000 1.196 112 S CA -0.872 57.332 58.200 0.006 0.000 1.062 112 S CB 1.143 64.329 63.200 -0.025 0.000 1.009 112 S HN 0.899 nan 8.310 nan 0.000 0.502 113 G N 2.343 111.163 108.800 0.033 0.000 2.334 113 G HA2 0.423 4.378 3.960 -0.009 0.000 0.261 113 G HA3 0.423 4.378 3.960 -0.009 0.000 0.261 113 G C 0.160 175.050 174.900 -0.016 0.000 1.257 113 G CA -0.184 44.921 45.100 0.008 0.000 0.935 113 G HN 0.699 nan 8.290 nan 0.000 0.480 114 T N -0.811 113.725 114.554 -0.030 0.000 2.887 114 T HA 0.715 5.060 4.350 -0.009 0.000 0.292 114 T C 0.537 175.220 174.700 -0.028 0.000 1.087 114 T CA -0.163 61.913 62.100 -0.040 0.000 1.009 114 T CB 1.418 70.245 68.868 -0.068 0.000 1.203 114 T HN 0.804 nan 8.240 nan 0.000 0.518 115 T N -0.399 114.142 114.554 -0.021 0.000 2.802 115 T HA 0.209 4.554 4.350 -0.009 0.000 0.305 115 T C 1.250 175.956 174.700 0.010 0.000 1.053 115 T CA -0.187 61.911 62.100 -0.004 0.000 1.058 115 T CB 0.234 69.106 68.868 0.006 0.000 0.988 115 T HN 0.764 nan 8.240 nan 0.000 0.539 116 E N 1.212 121.425 120.200 0.021 0.000 2.118 116 E HA -0.140 4.205 4.350 -0.009 0.000 0.195 116 E C 2.404 179.047 176.600 0.071 0.000 0.992 116 E CA 1.138 57.560 56.400 0.037 0.000 0.804 116 E CB -0.516 29.203 29.700 0.032 0.000 0.741 116 E HN 0.808 nan 8.360 nan 0.000 0.458 117 A N 1.765 124.630 122.820 0.075 0.000 2.015 117 A HA -0.103 4.211 4.320 -0.009 0.000 0.219 117 A C 1.682 179.391 177.584 0.210 0.000 1.163 117 A CA 0.959 53.072 52.037 0.126 0.000 0.646 117 A CB -0.122 18.936 19.000 0.096 0.000 0.806 117 A HN 0.090 nan 8.150 nan 0.000 0.448 118 N N -0.312 118.449 118.700 0.101 0.000 2.230 118 N HA 0.219 4.954 4.740 -0.009 0.000 0.202 118 N C 1.375 176.789 175.510 -0.161 0.000 1.119 118 N CA 0.758 53.800 53.050 -0.012 0.000 0.851 118 N CB 0.211 38.651 38.487 -0.078 0.000 0.990 118 N HN 0.428 nan 8.380 nan 0.000 0.497 119 A N 1.243 124.059 122.820 -0.006 0.000 2.019 119 A HA -0.119 4.196 4.320 -0.009 0.000 0.219 119 A C 1.916 179.475 177.584 -0.041 0.000 1.164 119 A CA 0.710 52.728 52.037 -0.031 0.000 0.644 119 A CB -0.901 18.117 19.000 0.030 0.000 0.805 119 A HN 0.619 nan 8.150 nan 0.000 0.449 120 W N 1.371 122.668 121.300 -0.006 0.000 2.364 120 W HA -0.155 4.498 4.660 -0.011 0.000 0.281 120 W C 0.713 177.227 176.519 -0.009 0.000 1.219 120 W CA 1.315 58.655 57.345 -0.009 0.000 1.220 120 W CB -0.559 28.896 29.460 -0.009 0.000 1.127 120 W HN 0.509 nan 8.180 nan 0.000 0.556 121 K N 1.250 121.047 120.400 -1.005 0.000 2.593 121 K HA 0.257 4.572 4.320 -0.009 0.000 0.208 121 K C 1.317 177.643 176.600 -0.457 0.000 1.051 121 K CA 0.581 56.327 56.287 -0.902 0.000 1.111 121 K CB -0.022 31.570 32.500 -1.514 0.000 0.849 121 K HN -0.022 nan 8.250 nan 0.000 0.479 122 S N -0.244 115.284 115.700 -0.287 0.000 2.489 122 S HA -0.014 4.451 4.470 -0.009 0.000 0.228 122 S C 0.467 175.000 174.600 -0.112 0.000 0.995 122 S CA 0.104 58.204 58.200 -0.168 0.000 0.934 122 S CB -0.152 62.986 63.200 -0.105 0.000 0.771 122 S HN 0.209 nan 8.310 nan 0.000 0.522 123 T N 2.430 116.922 114.554 -0.104 0.000 2.840 123 T HA 0.591 4.936 4.350 -0.009 0.000 0.287 123 T C -0.685 173.984 174.700 -0.053 0.000 0.991 123 T CA -0.614 61.450 62.100 -0.059 0.000 0.964 123 T CB 1.506 70.346 68.868 -0.046 0.000 0.954 123 T HN 0.177 nan 8.240 nan 0.000 0.438 124 L N 2.844 124.062 121.223 -0.009 0.000 2.357 124 L HA 0.791 5.125 4.340 -0.009 0.000 0.273 124 L C -0.057 176.779 176.870 -0.057 0.000 1.080 124 L CA -0.929 53.918 54.840 0.012 0.000 0.803 124 L CB 1.423 43.566 42.059 0.140 0.000 1.174 124 L HN 0.335 nan 8.230 nan 0.000 0.443 125 V N 1.609 121.358 119.914 -0.275 0.000 2.735 125 V HA 0.983 5.098 4.120 -0.009 0.000 0.310 125 V C -0.153 175.300 176.094 -1.069 0.000 1.061 125 V CA 0.143 62.087 62.300 -0.593 0.000 0.913 125 V CB 1.776 33.390 31.823 -0.349 0.000 1.005 125 V HN 0.853 nan 8.190 nan 0.000 0.428 126 G N 3.932 111.601 108.800 -1.886 0.000 2.706 126 G HA2 0.727 4.682 3.960 -0.009 0.000 0.307 126 G HA3 0.727 4.682 3.960 -0.009 0.000 0.307 126 G C -1.552 172.608 174.900 -1.233 0.000 1.307 126 G CA -0.166 43.989 45.100 -1.574 0.000 0.790 126 G HN 1.434 nan 8.290 nan 0.000 0.503 127 H N -2.445 116.281 119.070 -0.573 0.000 2.980 127 H HA 0.878 5.430 4.556 -0.007 0.000 0.367 127 H C -0.587 174.863 175.328 0.203 0.000 1.206 127 H CA -0.774 55.180 56.048 -0.158 0.000 1.126 127 H CB 1.976 31.675 29.762 -0.105 0.000 1.838 127 H HN 1.144 nan 8.280 nan 0.000 0.552 128 A N 1.200 124.237 122.820 0.362 0.000 2.540 128 A HA 0.576 4.891 4.320 -0.009 0.000 0.297 128 A C -1.108 176.590 177.584 0.189 0.000 1.056 128 A CA -0.780 51.386 52.037 0.215 0.000 0.700 128 A CB 1.473 20.552 19.000 0.131 0.000 1.280 128 A HN 0.742 nan 8.150 nan 0.000 0.398 129 T N 2.178 116.791 114.554 0.098 0.000 2.795 129 T HA 0.616 4.961 4.350 -0.009 0.000 0.282 129 T C -0.721 174.022 174.700 0.072 0.000 0.980 129 T CA 0.238 62.435 62.100 0.161 0.000 1.012 129 T CB 0.066 69.035 68.868 0.167 0.000 0.936 129 T HN 0.329 nan 8.240 nan 0.000 0.457 130 F N 2.146 122.248 119.950 0.252 0.000 2.422 130 F HA 0.593 5.114 4.527 -0.009 0.000 0.333 130 F C 1.183 177.270 175.800 0.479 0.000 1.095 130 F CA -0.776 57.431 58.000 0.344 0.000 1.038 130 F CB 1.751 40.940 39.000 0.314 0.000 1.156 130 F HN 0.538 nan 8.300 nan 0.000 0.483 131 T N -1.566 113.409 114.554 0.702 0.000 2.901 131 T HA 0.387 4.732 4.350 -0.009 0.000 0.293 131 T C 0.092 175.076 174.700 0.474 0.000 1.084 131 T CA -1.083 61.392 62.100 0.625 0.000 1.008 131 T CB 1.915 70.993 68.868 0.350 0.000 1.170 131 T HN 0.606 nan 8.240 nan 0.000 0.509 132 K N 0.911 121.360 120.400 0.082 0.000 2.476 132 K HA 0.247 4.562 4.320 -0.009 0.000 0.196 132 K C 1.127 177.829 176.600 0.169 0.000 1.025 132 K CA -0.047 56.168 56.287 -0.120 0.000 1.138 132 K CB -0.150 32.067 32.500 -0.471 0.000 0.860 132 K HN 0.547 nan 8.250 nan 0.000 0.515 133 V N 0.000 120.046 119.914 0.220 0.000 2.409 133 V HA 0.000 4.115 4.120 -0.009 0.000 0.244 133 V CA 0.000 62.373 62.300 0.121 0.000 1.235 133 V CB 0.000 31.859 31.823 0.060 0.000 1.184 133 V HN 0.000 nan 8.190 nan 0.000 0.556