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_C 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 3.984 3.960 0.040 0.000 0.244 16 G C 0.000 174.820 174.900 -0.133 0.000 0.946 16 G CA 0.000 45.078 45.100 -0.036 0.000 0.502 17 I N 0.627 120.874 120.570 -0.538 0.000 2.394 17 I HA -0.027 4.167 4.170 0.040 0.000 0.251 17 I C 1.487 177.533 176.117 -0.119 0.000 1.136 17 I CA 0.983 62.031 61.300 -0.420 0.000 1.425 17 I CB -0.285 37.256 38.000 -0.765 0.000 1.079 17 I HN 0.296 nan 8.210 nan 0.000 0.425 18 T N 1.777 116.206 114.554 -0.209 0.000 2.908 18 T HA 0.400 4.774 4.350 0.040 0.000 0.301 18 T C 0.320 174.936 174.700 -0.140 0.000 1.019 18 T CA 0.742 62.733 62.100 -0.182 0.000 1.152 18 T CB 0.614 69.379 68.868 -0.172 0.000 0.966 18 T HN 0.659 nan 8.240 nan 0.000 0.540 19 G N 2.353 111.035 108.800 -0.196 0.000 2.351 19 G HA2 0.357 4.341 3.960 0.040 0.000 0.279 19 G HA3 0.357 4.341 3.960 0.040 0.000 0.279 19 G C -1.143 173.515 174.900 -0.403 0.000 1.297 19 G CA -0.859 44.050 45.100 -0.319 0.000 0.886 19 G HN 0.618 nan 8.290 nan 0.000 0.493 20 T N 0.890 115.132 114.554 -0.518 0.000 2.770 20 T HA 0.606 4.981 4.350 0.040 0.000 0.283 20 T C -1.207 173.075 174.700 -0.698 0.000 0.988 20 T CA 0.080 61.871 62.100 -0.515 0.000 0.957 20 T CB 0.759 69.391 68.868 -0.392 0.000 0.930 20 T HN 0.434 nan 8.240 nan 0.000 0.443 21 W N 2.093 123.042 121.300 -0.586 0.000 2.719 21 W HA 0.695 5.385 4.660 0.051 0.000 0.352 21 W C -1.036 175.273 176.519 -0.349 0.000 1.085 21 W CA -0.884 56.269 57.345 -0.321 0.000 1.187 21 W CB 1.062 30.476 29.460 -0.076 0.000 1.417 21 W HN 0.531 nan 8.180 nan 0.000 0.557 22 Y N 1.878 122.490 120.300 0.521 0.000 2.477 22 Y HA 0.320 4.897 4.550 0.044 0.000 0.347 22 Y C 0.371 176.429 175.900 0.263 0.000 0.981 22 Y CA -1.329 56.977 58.100 0.342 0.000 1.033 22 Y CB 1.381 39.938 38.460 0.161 0.000 1.245 22 Y HN 0.431 nan 8.280 nan 0.000 0.455 23 N N 0.189 118.994 118.700 0.175 0.000 2.671 23 N HA 0.168 4.932 4.740 0.040 0.000 0.303 23 N C 0.458 175.975 175.510 0.012 0.000 1.277 23 N CA -0.757 52.196 53.050 -0.162 0.000 0.933 23 N CB 0.399 38.517 38.487 -0.615 0.000 1.190 23 N HN 0.682 nan 8.380 nan 0.000 0.600 24 Q N -0.619 119.174 119.800 -0.013 0.000 2.224 24 Q HA 0.016 4.380 4.340 0.040 0.000 0.203 24 Q C 1.488 177.512 176.000 0.040 0.000 0.970 24 Q CA 1.081 56.903 55.803 0.032 0.000 0.865 24 Q CB -0.378 28.383 28.738 0.038 0.000 0.922 24 Q HN 0.546 nan 8.270 nan 0.000 0.445 25 L N 0.080 121.331 121.223 0.047 0.000 2.478 25 L HA 0.076 4.440 4.340 0.040 0.000 0.223 25 L C 1.336 178.248 176.870 0.070 0.000 1.140 25 L CA 0.661 55.536 54.840 0.059 0.000 0.842 25 L CB -0.392 41.713 42.059 0.076 0.000 0.953 25 L HN 0.515 nan 8.230 nan 0.000 0.452 26 G N -0.740 108.113 108.800 0.089 0.000 2.176 26 G HA2 -0.270 3.715 3.960 0.040 0.000 0.253 26 G HA3 -0.270 3.715 3.960 0.040 0.000 0.253 26 G C 0.401 175.397 174.900 0.160 0.000 0.979 26 G CA 0.288 45.453 45.100 0.108 0.000 0.641 26 G HN 0.318 nan 8.290 nan 0.000 0.530 27 S N 0.313 116.108 115.700 0.158 0.000 2.576 27 S HA 0.512 5.006 4.470 0.040 0.000 0.272 27 S C 0.495 175.147 174.600 0.086 0.000 1.352 27 S CA 0.888 59.159 58.200 0.117 0.000 1.021 27 S CB 1.038 64.340 63.200 0.171 0.000 0.887 27 S HN 0.497 nan 8.310 nan 0.000 0.542 28 T N 2.853 117.342 114.554 -0.109 0.000 2.809 28 T HA 0.449 4.824 4.350 0.040 0.000 0.284 28 T C -1.143 173.356 174.700 -0.335 0.000 0.992 28 T CA -0.326 61.685 62.100 -0.148 0.000 0.957 28 T CB 0.455 69.302 68.868 -0.036 0.000 0.942 28 T HN 0.416 nan 8.240 nan 0.000 0.439 29 F N 5.220 124.902 119.950 -0.446 0.000 2.427 29 F HA 0.675 5.222 4.527 0.032 0.000 0.348 29 F C -1.316 174.298 175.800 -0.310 0.000 1.125 29 F CA -2.036 55.689 58.000 -0.459 0.000 0.989 29 F CB 0.365 39.044 39.000 -0.535 0.000 1.165 29 F HN 0.437 nan 8.300 nan 0.000 0.442 30 I N 7.659 128.032 120.570 -0.329 0.000 2.382 30 I HA 0.506 4.700 4.170 0.040 0.000 0.286 30 I C -1.079 174.758 176.117 -0.467 0.000 1.002 30 I CA -1.035 60.032 61.300 -0.389 0.000 1.135 30 I CB 1.696 39.565 38.000 -0.219 0.000 1.288 30 I HN 0.427 nan 8.210 nan 0.000 0.448 31 V N 5.313 124.878 119.914 -0.581 0.000 2.925 31 V HA 0.591 4.736 4.120 0.040 0.000 0.311 31 V C -0.643 175.237 176.094 -0.358 0.000 1.104 31 V CA 0.007 61.964 62.300 -0.572 0.000 0.954 31 V CB 2.744 33.912 31.823 -1.091 0.000 1.022 31 V HN 0.755 nan 8.190 nan 0.000 0.427 32 T N 5.458 119.855 114.554 -0.260 0.000 2.812 32 T HA 0.720 5.094 4.350 0.040 0.000 0.282 32 T C -0.300 174.291 174.700 -0.183 0.000 0.990 32 T CA 0.048 62.031 62.100 -0.195 0.000 0.960 32 T CB 1.399 70.191 68.868 -0.127 0.000 0.948 32 T HN 1.112 nan 8.240 nan 0.000 0.438 33 A N 2.752 125.435 122.820 -0.228 0.000 2.289 33 A HA 0.757 5.102 4.320 0.040 0.000 0.298 33 A C 0.715 178.292 177.584 -0.012 0.000 1.208 33 A CA -0.563 51.333 52.037 -0.234 0.000 0.845 33 A CB 0.312 18.896 19.000 -0.694 0.000 1.125 33 A HN 0.925 nan 8.150 nan 0.000 0.517 34 G N 0.183 109.065 108.800 0.137 0.000 2.451 34 G HA2 0.505 4.489 3.960 0.040 0.000 0.303 34 G HA3 0.505 4.489 3.960 0.040 0.000 0.303 34 G C 0.999 176.001 174.900 0.170 0.000 1.166 34 G CA 0.075 45.244 45.100 0.115 0.000 0.884 34 G HN 1.275 nan 8.290 nan 0.000 0.514 35 A N 0.684 123.556 122.820 0.087 0.000 1.978 35 A HA -0.106 4.238 4.320 0.040 0.000 0.220 35 A C 1.904 179.490 177.584 0.003 0.000 1.170 35 A CA 2.118 54.189 52.037 0.057 0.000 0.636 35 A CB -0.277 18.740 19.000 0.028 0.000 0.810 35 A HN 0.699 nan 8.150 nan 0.000 0.448 36 D N -1.975 118.424 120.400 -0.002 0.000 2.363 36 D HA 0.204 4.869 4.640 0.040 0.000 0.226 36 D C 1.134 177.367 176.300 -0.111 0.000 1.020 36 D CA 1.108 55.083 54.000 -0.043 0.000 0.892 36 D CB -0.438 40.350 40.800 -0.020 0.000 0.900 36 D HN 0.841 nan 8.370 nan 0.000 0.531 37 G N -0.375 108.321 108.800 -0.174 0.000 2.184 37 G HA2 -0.063 3.922 3.960 0.040 0.000 0.206 37 G HA3 -0.063 3.922 3.960 0.040 0.000 0.206 37 G C 0.361 175.227 174.900 -0.055 0.000 0.995 37 G CA 0.053 44.886 45.100 -0.445 0.000 0.651 37 G HN 0.756 nan 8.290 nan 0.000 0.511 38 A N 0.252 123.147 122.820 0.124 0.000 2.327 38 A HA 0.803 5.147 4.320 0.040 0.000 0.283 38 A C 0.139 177.859 177.584 0.226 0.000 1.127 38 A CA -0.060 52.070 52.037 0.154 0.000 0.810 38 A CB 0.584 19.633 19.000 0.081 0.000 1.066 38 A HN 0.803 nan 8.150 nan 0.000 0.492 39 L N 2.233 123.555 121.223 0.165 0.000 2.341 39 L HA 0.659 5.023 4.340 0.040 0.000 0.278 39 L C 0.151 177.039 176.870 0.030 0.000 1.005 39 L CA -0.351 54.526 54.840 0.062 0.000 0.818 39 L CB 2.247 44.352 42.059 0.076 0.000 1.259 39 L HN 0.903 nan 8.230 nan 0.000 0.418 40 T N -0.391 114.144 114.554 -0.031 0.000 2.933 40 T HA 0.905 5.279 4.350 0.040 0.000 0.305 40 T C -0.330 174.325 174.700 -0.076 0.000 1.092 40 T CA -0.256 61.828 62.100 -0.027 0.000 1.008 40 T CB 2.392 71.251 68.868 -0.015 0.000 1.102 40 T HN 0.903 nan 8.240 nan 0.000 0.469 41 G N 1.284 110.055 108.800 -0.049 0.000 2.392 41 G HA2 0.618 4.602 3.960 0.040 0.000 0.260 41 G HA3 0.618 4.602 3.960 0.040 0.000 0.260 41 G C -0.834 174.062 174.900 -0.007 0.000 1.226 41 G CA -0.082 44.975 45.100 -0.072 0.000 0.913 41 G HN 1.574 nan 8.290 nan 0.000 0.483 42 T N -2.655 111.903 114.554 0.008 0.000 2.906 42 T HA 0.712 5.087 4.350 0.040 0.000 0.295 42 T C -1.612 173.193 174.700 0.174 0.000 1.061 42 T CA -0.637 61.515 62.100 0.086 0.000 1.000 42 T CB 2.519 71.421 68.868 0.056 0.000 1.103 42 T HN 1.066 nan 8.240 nan 0.000 0.486 43 Y N 0.278 120.651 120.300 0.122 0.000 2.425 43 Y HA 0.611 5.186 4.550 0.042 0.000 0.344 43 Y C -0.598 175.497 175.900 0.325 0.000 0.969 43 Y CA -0.894 57.312 58.100 0.177 0.000 1.052 43 Y CB 2.156 40.672 38.460 0.093 0.000 1.215 43 Y HN 0.970 nan 8.280 nan 0.000 0.451 44 E N 4.061 124.361 120.200 0.167 0.000 2.220 44 E HA 0.687 5.061 4.350 0.040 0.000 0.256 44 E C -1.542 175.220 176.600 0.269 0.000 0.881 44 E CA -0.847 55.733 56.400 0.300 0.000 0.766 44 E CB 0.996 30.786 29.700 0.150 0.000 1.187 44 E HN 0.768 nan 8.360 nan 0.000 0.419 45 A N 3.403 126.519 122.820 0.494 0.000 2.362 45 A HA 0.545 4.889 4.320 0.040 0.000 0.276 45 A C 0.872 178.567 177.584 0.184 0.000 1.153 45 A CA 0.320 52.583 52.037 0.376 0.000 0.813 45 A CB 0.954 20.057 19.000 0.172 0.000 1.081 45 A HN 0.814 nan 8.150 nan 0.000 0.507 46 A N 2.513 125.417 122.820 0.141 0.000 2.067 46 A HA 0.384 4.729 4.320 0.040 0.000 0.217 46 A C 0.961 178.568 177.584 0.039 0.000 1.156 46 A CA 1.498 53.586 52.037 0.085 0.000 0.683 46 A CB -0.590 18.460 19.000 0.084 0.000 0.808 46 A HN 1.839 nan 8.150 nan 0.000 0.455 47 V N -5.820 114.099 119.914 0.007 0.000 3.160 47 V HA 0.892 5.037 4.120 0.040 0.000 0.310 47 V C 0.267 176.275 176.094 -0.142 0.000 1.181 47 V CA -0.497 61.775 62.300 -0.047 0.000 1.047 47 V CB 0.738 32.539 31.823 -0.038 0.000 1.068 47 V HN 1.882 nan 8.190 nan 0.000 0.441 48 G N 1.440 110.147 108.800 -0.155 0.000 2.685 48 G HA2 -0.151 3.834 3.960 0.040 0.000 0.387 48 G HA3 -0.151 3.834 3.960 0.040 0.000 0.387 48 G C -0.504 174.257 174.900 -0.232 0.000 1.324 48 G CA 0.068 45.020 45.100 -0.247 0.000 0.878 48 G HN 1.698 nan 8.290 nan 0.000 0.527 49 N N 1.237 119.765 118.700 -0.286 0.000 2.968 49 N HA 0.605 5.369 4.740 0.040 0.000 0.271 49 N C 0.105 175.512 175.510 -0.171 0.000 1.174 49 N CA 0.973 53.914 53.050 -0.182 0.000 1.096 49 N CB -0.338 38.056 38.487 -0.155 0.000 1.403 49 N HN 1.536 nan 8.380 nan 0.000 0.522 50 A N 1.989 124.766 122.820 -0.072 0.000 2.604 50 A HA 0.666 5.011 4.320 0.040 0.000 0.295 50 A C -1.313 176.408 177.584 0.230 0.000 1.067 50 A CA -0.832 51.271 52.037 0.110 0.000 0.683 50 A CB 1.224 20.163 19.000 -0.102 0.000 1.281 50 A HN 0.543 nan 8.150 nan 0.000 0.407 51 E N 0.878 121.333 120.200 0.425 0.000 2.372 51 E HA 0.667 5.041 4.350 0.040 0.000 0.279 51 E C -0.087 176.640 176.600 0.212 0.000 0.946 51 E CA -0.117 56.427 56.400 0.240 0.000 0.769 51 E CB 1.545 31.304 29.700 0.098 0.000 1.230 51 E HN 1.804 nan 8.360 nan 0.000 0.442 52 S N 0.624 116.385 115.700 0.102 0.000 3.368 52 S HA -0.219 4.275 4.470 0.040 0.000 0.632 52 S C -0.387 174.283 174.600 0.115 0.000 2.690 52 S CA 0.833 59.053 58.200 0.035 0.000 3.124 52 S CB -0.413 62.740 63.200 -0.078 0.000 0.317 52 S HN 0.712 nan 8.310 nan 0.000 1.617 53 R N -0.212 120.305 120.500 0.029 0.000 2.536 53 R HA 0.623 4.987 4.340 0.040 0.000 0.279 53 R C -1.163 175.044 176.300 -0.155 0.000 1.001 53 R CA -0.262 55.885 56.100 0.078 0.000 1.027 53 R CB 0.692 31.030 30.300 0.064 0.000 1.096 53 R HN 0.522 nan 8.270 nan 0.000 0.502 54 Y N -0.393 120.009 120.300 0.171 0.000 2.462 54 Y HA 0.237 4.810 4.550 0.038 0.000 0.346 54 Y C 0.115 176.036 175.900 0.036 0.000 0.976 54 Y CA -1.119 57.034 58.100 0.088 0.000 1.044 54 Y CB 1.762 40.227 38.460 0.008 0.000 1.230 54 Y HN 0.191 nan 8.280 nan 0.000 0.455 55 V N 4.839 124.829 119.914 0.126 0.000 2.763 55 V HA 0.078 4.222 4.120 0.040 0.000 0.306 55 V C -0.109 176.023 176.094 0.064 0.000 1.059 55 V CA 0.134 62.477 62.300 0.070 0.000 1.138 55 V CB 0.188 32.034 31.823 0.039 0.000 0.940 55 V HN 0.577 nan 8.190 nan 0.000 0.489 56 L N 3.079 124.341 121.223 0.066 0.000 2.354 56 L HA 1.017 5.381 4.340 0.040 0.000 0.264 56 L C -0.474 176.445 176.870 0.081 0.000 1.008 56 L CA -0.244 54.648 54.840 0.087 0.000 0.819 56 L CB 2.345 44.476 42.059 0.121 0.000 1.339 56 L HN 0.535 nan 8.230 nan 0.000 0.420 57 T N -0.020 114.605 114.554 0.118 0.000 2.900 57 T HA 0.911 5.285 4.350 0.040 0.000 0.303 57 T C -0.537 174.271 174.700 0.179 0.000 1.142 57 T CA 0.154 62.321 62.100 0.112 0.000 1.007 57 T CB 1.549 70.461 68.868 0.073 0.000 1.156 57 T HN 1.375 nan 8.240 nan 0.000 0.490 58 G N 2.414 111.320 108.800 0.178 0.000 2.561 58 G HA2 0.681 4.665 3.960 0.040 0.000 0.310 58 G HA3 0.681 4.665 3.960 0.040 0.000 0.310 58 G C -2.010 173.004 174.900 0.190 0.000 1.292 58 G CA -0.769 44.466 45.100 0.224 0.000 0.811 58 G HN 0.726 nan 8.290 nan 0.000 0.482 59 R N -1.068 119.557 120.500 0.209 0.000 2.740 59 R HA 0.617 4.981 4.340 0.040 0.000 0.273 59 R C -1.567 174.894 176.300 0.269 0.000 0.998 59 R CA -0.645 55.565 56.100 0.184 0.000 0.900 59 R CB 1.805 32.158 30.300 0.089 0.000 1.223 59 R HN 0.873 nan 8.270 nan 0.000 0.466 60 Y N -2.223 118.107 120.300 0.050 0.000 2.644 60 Y HA 0.461 5.031 4.550 0.034 0.000 0.338 60 Y C -0.832 175.090 175.900 0.037 0.000 1.119 60 Y CA -1.683 56.447 58.100 0.051 0.000 1.060 60 Y CB 0.881 39.359 38.460 0.029 0.000 1.294 60 Y HN 0.427 nan 8.280 nan 0.000 0.472 61 D N 0.979 121.383 120.400 0.007 0.000 2.352 61 D HA 0.166 4.830 4.640 0.040 0.000 0.245 61 D C 0.689 176.873 176.300 -0.194 0.000 1.224 61 D CA 0.325 54.264 54.000 -0.101 0.000 0.879 61 D CB 1.001 41.816 40.800 0.026 0.000 1.057 61 D HN 0.681 nan 8.370 nan 0.000 0.491 62 S N 2.420 117.867 115.700 -0.422 0.000 2.555 62 S HA 0.076 4.571 4.470 0.040 0.000 0.230 62 S C 0.990 175.551 174.600 -0.065 0.000 0.978 62 S CA 0.089 58.100 58.200 -0.315 0.000 0.934 62 S CB 0.196 63.194 63.200 -0.335 0.000 0.766 62 S HN 0.484 nan 8.310 nan 0.000 0.533 63 A N 2.451 125.247 122.820 -0.039 0.000 3.317 63 A HA 0.557 4.902 4.320 0.040 0.000 0.307 63 A C -2.496 175.107 177.584 0.032 0.000 1.003 63 A CA -1.450 50.592 52.037 0.008 0.000 0.882 63 A CB 0.270 19.267 19.000 -0.005 0.000 1.136 63 A HN 0.311 nan 8.150 nan 0.000 0.488 64 P HA 0.272 nan 4.420 nan 0.000 0.270 64 P C 0.389 177.728 177.300 0.064 0.000 1.227 64 P CA 0.120 63.269 63.100 0.081 0.000 0.788 64 P CB 0.656 32.434 31.700 0.129 0.000 0.926 65 A N 0.862 123.718 122.820 0.060 0.000 2.445 65 A HA 0.203 4.548 4.320 0.040 0.000 0.242 65 A C 1.513 179.129 177.584 0.053 0.000 1.075 65 A CA 0.484 52.550 52.037 0.049 0.000 0.777 65 A CB -0.462 18.564 19.000 0.042 0.000 1.013 65 A HN 0.673 nan 8.150 nan 0.000 0.493 66 T N -0.667 113.914 114.554 0.044 0.000 3.100 66 T HA -0.040 4.335 4.350 0.040 0.000 0.253 66 T C 0.856 175.579 174.700 0.038 0.000 1.118 66 T CA 1.097 63.224 62.100 0.044 0.000 1.058 66 T CB -0.575 68.315 68.868 0.037 0.000 0.953 66 T HN 0.754 nan 8.240 nan 0.000 0.515 67 D N 0.650 121.071 120.400 0.035 0.000 2.403 67 D HA 0.156 4.821 4.640 0.040 0.000 0.227 67 D C 1.648 177.966 176.300 0.029 0.000 0.995 67 D CA 0.893 54.910 54.000 0.029 0.000 0.928 67 D CB -0.938 39.878 40.800 0.027 0.000 0.887 67 D HN 0.619 nan 8.370 nan 0.000 0.529 68 G N -1.059 107.762 108.800 0.034 0.000 2.201 68 G HA2 -0.241 3.743 3.960 0.040 0.000 0.212 68 G HA3 -0.241 3.743 3.960 0.040 0.000 0.212 68 G C 0.373 175.293 174.900 0.034 0.000 0.994 68 G CA 0.097 45.215 45.100 0.031 0.000 0.644 68 G HN 0.467 nan 8.290 nan 0.000 0.508 69 S N 0.579 116.303 115.700 0.041 0.000 2.593 69 S HA 0.589 5.083 4.470 0.040 0.000 0.269 69 S C 1.222 175.857 174.600 0.058 0.000 1.334 69 S CA 0.018 58.245 58.200 0.045 0.000 1.015 69 S CB 1.353 64.582 63.200 0.048 0.000 0.912 69 S HN 1.331 nan 8.310 nan 0.000 0.541 70 G N 0.458 109.292 108.800 0.058 0.000 2.683 70 G HA2 0.382 4.366 3.960 0.040 0.000 0.260 70 G HA3 0.382 4.366 3.960 0.040 0.000 0.260 70 G C -0.609 174.370 174.900 0.131 0.000 1.238 70 G CA -0.462 44.686 45.100 0.081 0.000 0.934 70 G HN 0.599 nan 8.290 nan 0.000 0.534 71 T N 0.832 115.507 114.554 0.203 0.000 2.770 71 T HA 0.557 4.931 4.350 0.040 0.000 0.297 71 T C 0.598 175.428 174.700 0.218 0.000 0.997 71 T CA 0.023 62.264 62.100 0.235 0.000 0.949 71 T CB 1.092 70.162 68.868 0.336 0.000 0.941 71 T HN 0.828 nan 8.240 nan 0.000 0.457 72 A N 3.988 126.909 122.820 0.167 0.000 2.445 72 A HA 0.665 5.010 4.320 0.040 0.000 0.242 72 A C -0.238 177.463 177.584 0.195 0.000 1.075 72 A CA -0.181 51.948 52.037 0.154 0.000 0.777 72 A CB -0.297 18.767 19.000 0.106 0.000 1.013 72 A HN 0.801 nan 8.150 nan 0.000 0.493 73 L N -1.106 120.235 121.223 0.197 0.000 2.838 73 L HA 0.978 5.342 4.340 0.040 0.000 0.266 73 L C -0.118 176.883 176.870 0.219 0.000 1.040 73 L CA -0.033 54.955 54.840 0.245 0.000 0.906 73 L CB 1.010 43.247 42.059 0.297 0.000 1.501 73 L HN 1.189 nan 8.230 nan 0.000 0.407 74 G N -1.487 107.468 108.800 0.258 0.000 2.677 74 G HA2 0.719 4.704 3.960 0.040 0.000 0.291 74 G HA3 0.719 4.704 3.960 0.040 0.000 0.291 74 G C -2.443 172.669 174.900 0.354 0.000 1.435 74 G CA -0.167 45.048 45.100 0.191 0.000 0.826 74 G HN 1.375 nan 8.290 nan 0.000 0.491 75 W N -0.728 120.619 121.300 0.078 0.000 3.025 75 W HA 0.806 5.472 4.660 0.011 0.000 0.343 75 W C -1.110 175.472 176.519 0.104 0.000 1.246 75 W CA -1.251 56.122 57.345 0.046 0.000 1.178 75 W CB 1.060 30.494 29.460 -0.044 0.000 1.463 75 W HN 0.600 nan 8.180 nan 0.000 0.578 76 T N 1.762 116.464 114.554 0.246 0.000 2.861 76 T HA 0.590 4.964 4.350 0.040 0.000 0.287 76 T C -1.426 173.328 174.700 0.090 0.000 1.003 76 T CA -0.601 61.552 62.100 0.088 0.000 0.977 76 T CB 1.798 70.675 68.868 0.016 0.000 0.996 76 T HN 0.425 nan 8.240 nan 0.000 0.448 77 V N 2.404 122.271 119.914 -0.077 0.000 2.448 77 V HA 0.722 4.866 4.120 0.040 0.000 0.295 77 V C 0.081 175.807 176.094 -0.614 0.000 1.025 77 V CA -0.946 61.109 62.300 -0.407 0.000 0.859 77 V CB 1.466 32.797 31.823 -0.820 0.000 0.988 77 V HN 1.096 nan 8.190 nan 0.000 0.431 78 A N 4.282 126.869 122.820 -0.389 0.000 2.276 78 A HA 0.501 4.845 4.320 0.040 0.000 0.300 78 A C -0.411 177.007 177.584 -0.276 0.000 1.235 78 A CA -0.413 51.463 52.037 -0.268 0.000 0.867 78 A CB 0.110 19.070 19.000 -0.067 0.000 1.137 78 A HN 0.958 nan 8.150 nan 0.000 0.527 79 W N 2.698 123.961 121.300 -0.062 0.000 1.992 79 W HA 0.275 4.965 4.660 0.051 0.000 0.449 79 W C 0.845 177.419 176.519 0.092 0.000 0.617 79 W CA -0.013 57.205 57.345 -0.212 0.000 2.341 79 W CB 0.132 29.405 29.460 -0.311 0.000 1.156 79 W HN 0.611 nan 8.180 nan 0.000 0.538 80 K N 2.570 123.208 120.400 0.396 0.000 2.376 80 K HA 0.259 4.603 4.320 0.040 0.000 0.257 80 K C -0.215 176.571 176.600 0.310 0.000 0.939 80 K CA -0.474 56.012 56.287 0.332 0.000 0.809 80 K CB 0.814 33.406 32.500 0.153 0.000 1.121 80 K HN 0.141 nan 8.250 nan 0.000 0.425 81 N N 1.597 120.389 118.700 0.153 0.000 3.513 81 N HA 0.099 4.863 4.740 0.040 0.000 0.351 81 N C -0.004 175.412 175.510 -0.157 0.000 1.624 81 N CA -0.645 52.344 53.050 -0.102 0.000 0.712 81 N CB -0.012 38.234 38.487 -0.401 0.000 2.106 81 N HN 0.552 nan 8.380 nan 0.000 0.649 82 N N -1.641 116.836 118.700 -0.372 0.000 2.459 82 N HA 0.004 4.768 4.740 0.040 0.000 0.181 82 N C 0.104 175.279 175.510 -0.558 0.000 1.046 82 N CA 0.809 53.533 53.050 -0.543 0.000 0.904 82 N CB 0.084 38.072 38.487 -0.831 0.000 0.964 82 N HN 0.399 nan 8.380 nan 0.000 0.444 83 Y N -0.103 120.178 120.300 -0.032 0.000 2.535 83 Y HA 0.254 4.827 4.550 0.040 0.000 0.266 83 Y C 0.919 176.834 175.900 0.026 0.000 1.088 83 Y CA -0.191 57.906 58.100 -0.005 0.000 1.285 83 Y CB 0.507 38.960 38.460 -0.012 0.000 1.166 83 Y HN -0.053 nan 8.280 nan 0.000 0.525 84 R N -0.351 120.254 120.500 0.175 0.000 2.752 84 R HA 0.350 4.715 4.340 0.040 0.000 0.277 84 R C -2.095 174.295 176.300 0.150 0.000 1.024 84 R CA -0.857 55.327 56.100 0.140 0.000 0.866 84 R CB 1.039 31.429 30.300 0.150 0.000 1.278 84 R HN -0.044 nan 8.270 nan 0.000 0.473 85 N N -0.352 118.368 118.700 0.033 0.000 2.519 85 N HA 0.413 5.178 4.740 0.040 0.000 0.286 85 N C -0.695 174.650 175.510 -0.275 0.000 1.079 85 N CA 0.002 53.001 53.050 -0.085 0.000 0.878 85 N CB 2.209 40.583 38.487 -0.189 0.000 1.375 85 N HN 0.703 nan 8.380 nan 0.000 0.514 86 A N 2.267 125.022 122.820 -0.109 0.000 2.275 86 A HA 0.128 4.472 4.320 0.040 0.000 0.212 86 A C -0.036 177.509 177.584 -0.065 0.000 1.201 86 A CA 0.106 52.078 52.037 -0.108 0.000 0.843 86 A CB -0.545 18.414 19.000 -0.068 0.000 0.873 86 A HN 0.802 nan 8.150 nan 0.000 0.492 87 H N 0.578 119.703 119.070 0.092 0.000 2.591 87 H HA -0.146 4.434 4.556 0.039 0.000 0.325 87 H C 0.124 175.489 175.328 0.061 0.000 1.096 87 H CA 0.949 57.037 56.048 0.067 0.000 1.108 87 H CB -2.057 27.727 29.762 0.037 0.000 1.590 87 H HN 0.833 nan 8.280 nan 0.000 0.399 88 S N -1.586 114.228 115.700 0.190 0.000 2.611 88 S HA 0.896 5.390 4.470 0.040 0.000 0.268 88 S C -0.933 173.830 174.600 0.272 0.000 1.156 88 S CA -0.509 57.801 58.200 0.183 0.000 0.817 88 S CB 2.836 66.105 63.200 0.115 0.000 1.122 88 S HN 1.059 nan 8.310 nan 0.000 0.466 89 A N 0.726 123.668 122.820 0.203 0.000 2.488 89 A HA 0.803 5.148 4.320 0.040 0.000 0.298 89 A C -0.621 176.974 177.584 0.018 0.000 1.044 89 A CA -0.674 51.390 52.037 0.046 0.000 0.693 89 A CB 1.628 20.609 19.000 -0.032 0.000 1.272 89 A HN 0.869 nan 8.150 nan 0.000 0.402 90 T N 2.163 116.658 114.554 -0.098 0.000 2.823 90 T HA 0.709 5.083 4.350 0.040 0.000 0.279 90 T C 0.109 174.514 174.700 -0.491 0.000 0.998 90 T CA -0.064 61.821 62.100 -0.359 0.000 0.994 90 T CB 1.365 69.821 68.868 -0.687 0.000 0.960 90 T HN 1.021 nan 8.240 nan 0.000 0.448 91 T N 0.158 114.424 114.554 -0.480 0.000 2.829 91 T HA 0.599 4.973 4.350 0.040 0.000 0.280 91 T C -0.961 173.413 174.700 -0.545 0.000 0.999 91 T CA -0.899 60.975 62.100 -0.377 0.000 0.983 91 T CB 1.147 69.900 68.868 -0.192 0.000 0.968 91 T HN 0.558 nan 8.240 nan 0.000 0.446 92 W N 1.805 122.669 121.300 -0.727 0.000 2.478 92 W HA 0.559 5.232 4.660 0.022 0.000 0.318 92 W C 0.087 176.264 176.519 -0.571 0.000 1.062 92 W CA -0.866 56.027 57.345 -0.753 0.000 1.210 92 W CB 2.156 30.672 29.460 -1.574 0.000 1.325 92 W HN 0.706 nan 8.180 nan 0.000 0.496 93 S N 2.180 117.833 115.700 -0.077 0.000 2.478 93 S HA 0.869 5.364 4.470 0.040 0.000 0.312 93 S C -0.134 174.500 174.600 0.057 0.000 1.094 93 S CA -0.095 58.097 58.200 -0.014 0.000 1.081 93 S CB 1.210 64.401 63.200 -0.015 0.000 1.007 93 S HN 0.729 nan 8.310 nan 0.000 0.475 94 G N 2.699 111.559 108.800 0.099 0.000 2.561 94 G HA2 0.570 4.554 3.960 0.040 0.000 0.310 94 G HA3 0.570 4.554 3.960 0.040 0.000 0.310 94 G C -2.147 172.846 174.900 0.155 0.000 1.292 94 G CA -0.757 44.427 45.100 0.141 0.000 0.811 94 G HN 0.839 nan 8.290 nan 0.000 0.482 95 Q N -1.153 118.745 119.800 0.164 0.000 2.379 95 Q HA 0.575 4.939 4.340 0.040 0.000 0.278 95 Q C -1.895 174.216 176.000 0.185 0.000 1.068 95 Q CA -1.050 54.855 55.803 0.170 0.000 0.816 95 Q CB 2.710 31.525 28.738 0.129 0.000 1.387 95 Q HN 0.679 nan 8.270 nan 0.000 0.413 96 Y N 1.729 122.066 120.300 0.061 0.000 2.316 96 Y HA 0.467 5.042 4.550 0.041 0.000 0.331 96 Y C -1.235 174.709 175.900 0.073 0.000 1.083 96 Y CA -0.412 57.705 58.100 0.027 0.000 1.206 96 Y CB 1.213 39.669 38.460 -0.008 0.000 1.195 96 Y HN 0.480 nan 8.280 nan 0.000 0.497 97 V N 6.384 126.006 119.914 -0.487 0.000 2.326 97 V HA 0.339 4.483 4.120 0.040 0.000 0.281 97 V C 0.596 176.259 176.094 -0.719 0.000 1.015 97 V CA -0.420 61.617 62.300 -0.437 0.000 0.823 97 V CB 1.227 32.962 31.823 -0.147 0.000 1.009 97 V HN 1.062 nan 8.190 nan 0.000 0.436 98 G N 3.464 111.843 108.800 -0.701 0.000 3.401 98 G HA2 0.461 4.446 3.960 0.040 0.000 0.251 98 G HA3 0.461 4.446 3.960 0.040 0.000 0.251 98 G C 0.593 175.434 174.900 -0.099 0.000 0.960 98 G CA 0.388 45.276 45.100 -0.352 0.000 1.900 98 G HN 0.853 nan 8.290 nan 0.000 0.645 99 G N 0.022 108.764 108.800 -0.097 0.000 2.574 99 G HA2 0.547 4.531 3.960 0.040 0.000 0.248 99 G HA3 0.547 4.531 3.960 0.040 0.000 0.248 99 G C 1.293 176.196 174.900 0.005 0.000 1.422 99 G CA 0.262 45.342 45.100 -0.032 0.000 1.051 99 G HN 0.516 nan 8.290 nan 0.000 0.560 100 A N -0.074 122.756 122.820 0.016 0.000 2.240 100 A HA -0.018 4.326 4.320 0.040 0.000 0.199 100 A C 1.471 179.076 177.584 0.034 0.000 1.172 100 A CA 1.757 53.809 52.037 0.025 0.000 0.807 100 A CB -1.229 17.788 19.000 0.028 0.000 0.830 100 A HN 0.795 nan 8.150 nan 0.000 0.527 101 E N 1.050 121.278 120.200 0.047 0.000 2.413 101 E HA 0.356 4.730 4.350 0.040 0.000 0.263 101 E C 0.081 176.732 176.600 0.084 0.000 1.015 101 E CA -0.006 56.432 56.400 0.064 0.000 0.916 101 E CB 0.473 30.222 29.700 0.081 0.000 0.947 101 E HN 0.605 nan 8.360 nan 0.000 0.440 102 A N 4.082 126.966 122.820 0.108 0.000 2.386 102 A HA 0.373 4.717 4.320 0.040 0.000 0.248 102 A C 0.311 178.095 177.584 0.333 0.000 1.082 102 A CA -0.228 51.898 52.037 0.149 0.000 0.789 102 A CB 0.324 19.475 19.000 0.252 0.000 1.025 102 A HN 0.814 nan 8.150 nan 0.000 0.490 103 R N 0.496 121.139 120.500 0.239 0.000 2.739 103 R HA 0.705 5.069 4.340 0.040 0.000 0.271 103 R C -1.877 174.504 176.300 0.134 0.000 1.010 103 R CA -0.803 55.503 56.100 0.344 0.000 0.897 103 R CB 1.195 31.637 30.300 0.236 0.000 1.236 103 R HN 0.451 nan 8.270 nan 0.000 0.466 104 I N 2.210 122.853 120.570 0.121 0.000 2.355 104 I HA 0.264 4.458 4.170 0.040 0.000 0.288 104 I C -0.676 175.613 176.117 0.286 0.000 0.999 104 I CA -1.046 60.315 61.300 0.102 0.000 1.163 104 I CB 1.679 39.609 38.000 -0.117 0.000 1.316 104 I HN 0.441 nan 8.210 nan 0.000 0.454 105 N N 5.347 124.183 118.700 0.226 0.000 2.419 105 N HA 0.359 5.123 4.740 0.040 0.000 0.264 105 N C -0.196 175.475 175.510 0.267 0.000 1.031 105 N CA -0.151 53.044 53.050 0.240 0.000 0.951 105 N CB 1.847 40.428 38.487 0.155 0.000 1.101 105 N HN 0.649 nan 8.380 nan 0.000 0.488 106 T N -0.950 113.815 114.554 0.351 0.000 2.916 106 T HA 0.465 4.840 4.350 0.040 0.000 0.292 106 T C -0.586 174.279 174.700 0.276 0.000 1.064 106 T CA -0.896 61.404 62.100 0.332 0.000 1.011 106 T CB 2.197 71.355 68.868 0.483 0.000 1.152 106 T HN 0.236 nan 8.240 nan 0.000 0.510 107 Q N 0.873 120.770 119.800 0.162 0.000 2.345 107 Q HA 0.499 4.864 4.340 0.040 0.000 0.268 107 Q C -1.097 174.890 176.000 -0.022 0.000 1.054 107 Q CA -0.875 54.936 55.803 0.014 0.000 0.835 107 Q CB 2.635 31.345 28.738 -0.047 0.000 1.339 107 Q HN 0.876 nan 8.270 nan 0.000 0.447 108 W N 1.558 122.745 121.300 -0.188 0.000 3.029 108 W HA 0.733 5.413 4.660 0.032 0.000 0.339 108 W C -2.059 174.245 176.519 -0.359 0.000 1.198 108 W CA -1.035 56.029 57.345 -0.468 0.000 1.148 108 W CB 0.890 29.777 29.460 -0.955 0.000 1.451 108 W HN 0.418 nan 8.180 nan 0.000 0.564 109 L N 3.560 124.808 121.223 0.042 0.000 2.441 109 L HA 0.339 4.703 4.340 0.040 0.000 0.270 109 L C -1.016 175.868 176.870 0.022 0.000 0.973 109 L CA -0.896 53.960 54.840 0.027 0.000 0.842 109 L CB 1.872 43.892 42.059 -0.066 0.000 1.239 109 L HN 0.285 nan 8.230 nan 0.000 0.406 110 L N 3.454 124.752 121.223 0.126 0.000 2.277 110 L HA 0.572 4.936 4.340 0.040 0.000 0.284 110 L C -0.371 176.502 176.870 0.006 0.000 1.028 110 L CA 0.321 55.169 54.840 0.013 0.000 0.835 110 L CB 1.394 43.434 42.059 -0.031 0.000 1.215 110 L HN 0.452 nan 8.230 nan 0.000 0.425 111 T N 3.119 117.669 114.554 -0.007 0.000 2.794 111 T HA 0.520 4.894 4.350 0.040 0.000 0.280 111 T C -0.019 174.684 174.700 0.005 0.000 0.987 111 T CA -0.391 61.702 62.100 -0.012 0.000 0.993 111 T CB 1.100 69.958 68.868 -0.017 0.000 0.939 111 T HN 0.626 nan 8.240 nan 0.000 0.449 112 S N 1.738 117.430 115.700 -0.014 0.000 2.489 112 S HA 0.593 5.087 4.470 0.040 0.000 0.291 112 S C 0.841 175.442 174.600 0.001 0.000 1.151 112 S CA -0.873 57.328 58.200 0.001 0.000 1.082 112 S CB 1.218 64.401 63.200 -0.029 0.000 1.019 112 S HN 0.914 nan 8.310 nan 0.000 0.492 113 G N 2.368 111.186 108.800 0.032 0.000 2.313 113 G HA2 0.419 4.404 3.960 0.040 0.000 0.250 113 G HA3 0.419 4.404 3.960 0.040 0.000 0.250 113 G C 0.190 175.079 174.900 -0.019 0.000 1.281 113 G CA -0.171 44.932 45.100 0.005 0.000 0.917 113 G HN 0.695 nan 8.290 nan 0.000 0.501 114 T N -0.988 113.546 114.554 -0.033 0.000 2.864 114 T HA 0.737 5.111 4.350 0.040 0.000 0.289 114 T C 0.588 175.269 174.700 -0.031 0.000 1.082 114 T CA -0.149 61.925 62.100 -0.044 0.000 1.009 114 T CB 1.436 70.261 68.868 -0.071 0.000 1.234 114 T HN 0.802 nan 8.240 nan 0.000 0.526 115 T N -0.503 114.036 114.554 -0.024 0.000 2.766 115 T HA 0.277 4.652 4.350 0.040 0.000 0.295 115 T C 1.030 175.735 174.700 0.009 0.000 1.024 115 T CA -0.495 61.601 62.100 -0.007 0.000 1.018 115 T CB 0.350 69.219 68.868 0.002 0.000 1.002 115 T HN 0.604 nan 8.240 nan 0.000 0.532 116 E N 0.786 120.998 120.200 0.021 0.000 2.110 116 E HA -0.066 4.308 4.350 0.040 0.000 0.193 116 E C 2.464 179.110 176.600 0.075 0.000 0.988 116 E CA 1.476 57.900 56.400 0.039 0.000 0.804 116 E CB -1.056 28.663 29.700 0.032 0.000 0.745 116 E HN 0.840 nan 8.360 nan 0.000 0.458 117 A N 1.528 124.397 122.820 0.081 0.000 2.019 117 A HA -0.149 4.195 4.320 0.040 0.000 0.219 117 A C 1.698 179.419 177.584 0.229 0.000 1.164 117 A CA 1.274 53.391 52.037 0.134 0.000 0.644 117 A CB -0.199 18.860 19.000 0.099 0.000 0.805 117 A HN 0.095 nan 8.150 nan 0.000 0.449 118 N N -0.727 118.037 118.700 0.108 0.000 2.236 118 N HA 0.230 4.994 4.740 0.040 0.000 0.196 118 N C 1.421 176.822 175.510 -0.181 0.000 1.114 118 N CA 0.753 53.785 53.050 -0.030 0.000 0.859 118 N CB 0.172 38.609 38.487 -0.083 0.000 0.982 118 N HN 0.413 nan 8.380 nan 0.000 0.493 119 A N 1.302 124.117 122.820 -0.008 0.000 2.024 119 A HA -0.136 4.208 4.320 0.040 0.000 0.220 119 A C 1.908 179.473 177.584 -0.033 0.000 1.164 119 A CA 0.882 52.905 52.037 -0.023 0.000 0.643 119 A CB -0.919 18.105 19.000 0.041 0.000 0.806 119 A HN 0.629 nan 8.150 nan 0.000 0.451 120 W N 1.090 122.386 121.300 -0.006 0.000 2.465 120 W HA -0.086 4.598 4.660 0.041 0.000 0.268 120 W C 0.732 177.246 176.519 -0.009 0.000 1.242 120 W CA 1.163 58.503 57.345 -0.008 0.000 1.248 120 W CB -0.502 28.953 29.460 -0.008 0.000 1.118 120 W HN 0.498 nan 8.180 nan 0.000 0.587 121 K N 1.380 121.189 120.400 -0.985 0.000 2.593 121 K HA 0.243 4.588 4.320 0.040 0.000 0.208 121 K C 1.352 177.688 176.600 -0.441 0.000 1.051 121 K CA 0.573 56.327 56.287 -0.889 0.000 1.111 121 K CB -0.024 31.628 32.500 -1.413 0.000 0.849 121 K HN -0.035 nan 8.250 nan 0.000 0.479 122 S N -0.231 115.307 115.700 -0.271 0.000 2.453 122 S HA -0.040 4.455 4.470 0.040 0.000 0.231 122 S C 0.515 175.049 174.600 -0.109 0.000 1.005 122 S CA 0.217 58.322 58.200 -0.159 0.000 0.949 122 S CB -0.212 62.931 63.200 -0.095 0.000 0.774 122 S HN 0.226 nan 8.310 nan 0.000 0.510 123 T N 2.361 116.855 114.554 -0.100 0.000 2.890 123 T HA 0.556 4.930 4.350 0.040 0.000 0.295 123 T C -0.618 174.055 174.700 -0.044 0.000 0.993 123 T CA -0.618 61.449 62.100 -0.054 0.000 0.979 123 T CB 1.433 70.276 68.868 -0.041 0.000 0.967 123 T HN 0.176 nan 8.240 nan 0.000 0.441 124 L N 2.812 124.036 121.223 0.002 0.000 2.375 124 L HA 0.764 5.128 4.340 0.040 0.000 0.271 124 L C -0.013 176.838 176.870 -0.031 0.000 1.107 124 L CA -0.848 54.010 54.840 0.029 0.000 0.806 124 L CB 1.260 43.414 42.059 0.158 0.000 1.146 124 L HN 0.328 nan 8.230 nan 0.000 0.447 125 V N 1.579 121.333 119.914 -0.267 0.000 2.789 125 V HA 0.972 5.116 4.120 0.040 0.000 0.311 125 V C -0.179 175.305 176.094 -1.018 0.000 1.073 125 V CA 0.156 62.116 62.300 -0.566 0.000 0.921 125 V CB 1.761 33.394 31.823 -0.317 0.000 1.009 125 V HN 0.866 nan 8.190 nan 0.000 0.426 126 G N 4.055 111.829 108.800 -1.709 0.000 2.634 126 G HA2 0.756 4.740 3.960 0.040 0.000 0.309 126 G HA3 0.756 4.740 3.960 0.040 0.000 0.309 126 G C -1.588 172.576 174.900 -1.226 0.000 1.299 126 G CA -0.126 43.996 45.100 -1.629 0.000 0.798 126 G HN 1.528 nan 8.290 nan 0.000 0.490 127 H N -2.515 116.208 119.070 -0.578 0.000 3.046 127 H HA 0.871 5.450 4.556 0.039 0.000 0.361 127 H C -0.624 174.814 175.328 0.183 0.000 1.235 127 H CA -0.690 55.264 56.048 -0.157 0.000 1.146 127 H CB 1.686 31.379 29.762 -0.116 0.000 1.859 127 H HN 1.321 nan 8.280 nan 0.000 0.548 128 A N 1.215 124.268 122.820 0.388 0.000 2.577 128 A HA 0.608 4.953 4.320 0.040 0.000 0.297 128 A C -1.158 176.579 177.584 0.255 0.000 1.060 128 A CA -0.681 51.525 52.037 0.281 0.000 0.697 128 A CB 1.664 20.853 19.000 0.315 0.000 1.281 128 A HN 0.732 nan 8.150 nan 0.000 0.402 129 T N 2.017 116.647 114.554 0.127 0.000 2.797 129 T HA 0.659 5.034 4.350 0.040 0.000 0.279 129 T C -1.050 173.732 174.700 0.136 0.000 0.991 129 T CA 0.189 62.413 62.100 0.207 0.000 0.979 129 T CB 0.076 69.055 68.868 0.184 0.000 0.943 129 T HN 0.330 nan 8.240 nan 0.000 0.444 130 F N 2.226 122.353 119.950 0.295 0.000 2.450 130 F HA 0.636 5.192 4.527 0.048 0.000 0.332 130 F C 1.061 177.180 175.800 0.532 0.000 1.093 130 F CA -0.660 57.573 58.000 0.389 0.000 1.003 130 F CB 1.965 41.185 39.000 0.367 0.000 1.151 130 F HN 0.533 nan 8.300 nan 0.000 0.474 131 T N -1.593 113.386 114.554 0.709 0.000 2.887 131 T HA 0.401 4.775 4.350 0.040 0.000 0.292 131 T C 0.194 175.147 174.700 0.421 0.000 1.087 131 T CA -1.009 61.455 62.100 0.607 0.000 1.009 131 T CB 1.912 70.978 68.868 0.330 0.000 1.203 131 T HN 0.578 nan 8.240 nan 0.000 0.518 132 K N 0.616 121.032 120.400 0.026 0.000 2.487 132 K HA 0.233 4.577 4.320 0.040 0.000 0.192 132 K C 0.856 177.545 176.600 0.149 0.000 1.027 132 K CA 0.059 56.264 56.287 -0.136 0.000 1.054 132 K CB -0.258 31.949 32.500 -0.488 0.000 0.824 132 K HN 0.561 nan 8.250 nan 0.000 0.510 133 V N 0.000 120.018 119.914 0.174 0.000 2.409 133 V HA 0.000 4.144 4.120 0.040 0.000 0.244 133 V CA 0.000 62.332 62.300 0.053 0.000 1.235 133 V CB 0.000 31.824 31.823 0.002 0.000 1.184 133 V HN 0.000 nan 8.190 nan 0.000 0.556