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 1swp_1_A DATA FIRST_RESID 16 DATA SEQUENCE GITGTWYNQL GSTFIVTAGA DGALTGTYES AVGNAESRYV LTGRYDSAPA DATA SEQUENCE TDGSGTALGW TVAWKNNYRN AHSATTWSGQ YVGGAEARIN TQWLLTSGTT DATA SEQUENCE EANAFKSTLV GHDTFTK 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 -0.008 0.000 0.244 16 G C 0.000 174.758 174.900 -0.236 0.000 0.946 16 G CA 0.000 45.030 45.100 -0.117 0.000 0.502 17 I N 2.097 122.417 120.570 -0.417 0.000 2.494 17 I HA 0.103 4.268 4.170 -0.008 0.000 0.250 17 I C 1.160 177.252 176.117 -0.041 0.000 1.112 17 I CA 0.786 61.896 61.300 -0.315 0.000 1.438 17 I CB -0.212 37.425 38.000 -0.605 0.000 1.111 17 I HN -0.033 nan 8.210 nan 0.000 0.431 18 T N 2.064 116.512 114.554 -0.177 0.000 2.891 18 T HA 0.348 4.693 4.350 -0.008 0.000 0.296 18 T C 0.345 174.957 174.700 -0.147 0.000 1.025 18 T CA 0.991 62.989 62.100 -0.172 0.000 1.149 18 T CB 0.266 69.034 68.868 -0.167 0.000 1.007 18 T HN 0.701 nan 8.240 nan 0.000 0.528 19 G N 2.532 111.215 108.800 -0.195 0.000 2.302 19 G HA2 0.180 4.136 3.960 -0.008 0.000 0.276 19 G HA3 0.180 4.136 3.960 -0.008 0.000 0.276 19 G C -0.763 173.942 174.900 -0.325 0.000 1.316 19 G CA -0.874 44.067 45.100 -0.264 0.000 0.988 19 G HN 0.728 nan 8.290 nan 0.000 0.479 20 T N 0.670 114.972 114.554 -0.421 0.000 2.829 20 T HA 0.637 4.983 4.350 -0.008 0.000 0.282 20 T C -1.074 173.252 174.700 -0.624 0.000 0.990 20 T CA 0.311 62.138 62.100 -0.456 0.000 1.028 20 T CB 0.774 69.402 68.868 -0.399 0.000 0.951 20 T HN 0.491 nan 8.240 nan 0.000 0.460 21 W N 1.736 122.716 121.300 -0.533 0.000 3.031 21 W HA 0.646 5.302 4.660 -0.007 0.000 0.337 21 W C -1.405 174.886 176.519 -0.379 0.000 1.187 21 W CA -0.975 56.203 57.345 -0.278 0.000 1.166 21 W CB 1.166 30.659 29.460 0.053 0.000 1.437 21 W HN 0.544 nan 8.180 nan 0.000 0.551 22 Y N 1.845 122.437 120.300 0.487 0.000 2.477 22 Y HA 0.389 4.934 4.550 -0.008 0.000 0.347 22 Y C 0.304 176.338 175.900 0.223 0.000 0.981 22 Y CA -1.332 56.949 58.100 0.303 0.000 1.033 22 Y CB 1.405 39.952 38.460 0.145 0.000 1.245 22 Y HN 0.425 nan 8.280 nan 0.000 0.455 23 N N 0.531 119.309 118.700 0.130 0.000 2.563 23 N HA 0.106 4.842 4.740 -0.008 0.000 0.288 23 N C 0.732 176.229 175.510 -0.021 0.000 1.246 23 N CA -0.851 52.064 53.050 -0.226 0.000 0.946 23 N CB 0.488 38.480 38.487 -0.825 0.000 1.213 23 N HN 0.652 nan 8.380 nan 0.000 0.578 24 Q N -0.281 119.500 119.800 -0.032 0.000 2.443 24 Q HA -0.068 4.267 4.340 -0.008 0.000 0.213 24 Q C 0.782 176.805 176.000 0.038 0.000 0.982 24 Q CA 1.357 57.177 55.803 0.028 0.000 0.894 24 Q CB -0.585 28.180 28.738 0.044 0.000 0.947 24 Q HN 0.759 nan 8.270 nan 0.000 0.480 25 L N -0.718 120.530 121.223 0.042 0.000 2.529 25 L HA 0.259 4.594 4.340 -0.008 0.000 0.223 25 L C 1.308 178.215 176.870 0.061 0.000 1.113 25 L CA 0.538 55.411 54.840 0.054 0.000 0.861 25 L CB 0.149 42.249 42.059 0.068 0.000 1.012 25 L HN 0.456 nan 8.230 nan 0.000 0.461 26 G N -1.003 107.843 108.800 0.077 0.000 2.179 26 G HA2 -0.229 3.727 3.960 -0.008 0.000 0.220 26 G HA3 -0.229 3.727 3.960 -0.008 0.000 0.220 26 G C 0.277 175.258 174.900 0.135 0.000 0.990 26 G CA 0.034 45.186 45.100 0.087 0.000 0.646 26 G HN 0.218 nan 8.290 nan 0.000 0.517 27 S N 0.863 116.650 115.700 0.145 0.000 2.580 27 S HA 0.609 5.075 4.470 -0.008 0.000 0.274 27 S C 0.324 174.989 174.600 0.110 0.000 1.329 27 S CA 0.401 58.678 58.200 0.129 0.000 1.036 27 S CB 1.430 64.746 63.200 0.194 0.000 0.919 27 S HN 0.419 nan 8.310 nan 0.000 0.515 28 T N 3.409 117.947 114.554 -0.027 0.000 2.779 28 T HA 0.440 4.786 4.350 -0.008 0.000 0.280 28 T C -1.031 173.480 174.700 -0.315 0.000 0.987 28 T CA -0.314 61.730 62.100 -0.093 0.000 0.966 28 T CB 0.370 69.230 68.868 -0.013 0.000 0.933 28 T HN 0.426 nan 8.240 nan 0.000 0.442 29 F N 4.673 124.355 119.950 -0.446 0.000 2.403 29 F HA 0.631 5.155 4.527 -0.006 0.000 0.355 29 F C -1.147 174.454 175.800 -0.332 0.000 1.119 29 F CA -1.971 55.729 58.000 -0.500 0.000 1.007 29 F CB 0.311 38.960 39.000 -0.585 0.000 1.194 29 F HN 0.443 nan 8.300 nan 0.000 0.443 30 I N 7.447 127.753 120.570 -0.440 0.000 2.359 30 I HA 0.368 4.534 4.170 -0.008 0.000 0.284 30 I C -0.772 174.993 176.117 -0.587 0.000 1.018 30 I CA -0.719 60.305 61.300 -0.459 0.000 1.173 30 I CB 1.446 39.295 38.000 -0.253 0.000 1.326 30 I HN 0.339 nan 8.210 nan 0.000 0.462 31 V N 5.339 124.816 119.914 -0.727 0.000 2.815 31 V HA 0.623 4.738 4.120 -0.008 0.000 0.314 31 V C -0.306 175.554 176.094 -0.390 0.000 1.064 31 V CA -0.092 61.798 62.300 -0.684 0.000 0.952 31 V CB 2.645 33.805 31.823 -1.106 0.000 1.020 31 V HN 0.706 nan 8.190 nan 0.000 0.439 32 T N 4.222 118.593 114.554 -0.305 0.000 2.937 32 T HA 0.619 4.964 4.350 -0.008 0.000 0.297 32 T C -0.553 174.038 174.700 -0.181 0.000 0.991 32 T CA -0.164 61.809 62.100 -0.210 0.000 0.990 32 T CB 1.424 70.207 68.868 -0.142 0.000 0.991 32 T HN 0.925 nan 8.240 nan 0.000 0.440 33 A N 2.771 125.468 122.820 -0.203 0.000 2.341 33 A HA 0.726 5.041 4.320 -0.008 0.000 0.326 33 A C 0.860 178.453 177.584 0.016 0.000 1.402 33 A CA -0.625 51.303 52.037 -0.181 0.000 0.957 33 A CB -0.063 18.567 19.000 -0.618 0.000 1.151 33 A HN 0.963 nan 8.150 nan 0.000 0.533 34 G N 0.820 109.692 108.800 0.119 0.000 2.491 34 G HA2 0.428 4.384 3.960 -0.008 0.000 0.242 34 G HA3 0.428 4.384 3.960 -0.008 0.000 0.242 34 G C 1.040 176.053 174.900 0.187 0.000 1.266 34 G CA 0.134 45.300 45.100 0.112 0.000 0.844 34 G HN 1.310 nan 8.290 nan 0.000 0.571 35 A N 0.855 123.737 122.820 0.105 0.000 2.172 35 A HA -0.013 4.302 4.320 -0.008 0.000 0.216 35 A C 1.842 179.438 177.584 0.019 0.000 1.154 35 A CA 1.620 53.713 52.037 0.094 0.000 0.701 35 A CB -0.109 18.921 19.000 0.050 0.000 0.789 35 A HN 0.747 nan 8.150 nan 0.000 0.465 36 D N -1.909 118.490 120.400 -0.002 0.000 2.340 36 D HA 0.210 4.846 4.640 -0.008 0.000 0.220 36 D C 1.088 177.306 176.300 -0.138 0.000 1.039 36 D CA 0.941 54.909 54.000 -0.054 0.000 0.866 36 D CB -0.216 40.569 40.800 -0.024 0.000 0.913 36 D HN 0.647 nan 8.370 nan 0.000 0.523 37 G N 0.086 108.733 108.800 -0.256 0.000 2.179 37 G HA2 -0.117 3.838 3.960 -0.008 0.000 0.220 37 G HA3 -0.117 3.838 3.960 -0.008 0.000 0.220 37 G C 0.425 175.236 174.900 -0.148 0.000 0.990 37 G CA 0.074 44.842 45.100 -0.553 0.000 0.646 37 G HN 0.761 nan 8.290 nan 0.000 0.517 38 A N -0.165 122.690 122.820 0.058 0.000 2.322 38 A HA 0.820 5.136 4.320 -0.008 0.000 0.269 38 A C -0.413 177.296 177.584 0.209 0.000 1.094 38 A CA -0.048 52.062 52.037 0.121 0.000 0.807 38 A CB 1.041 20.080 19.000 0.064 0.000 1.047 38 A HN 0.944 nan 8.150 nan 0.000 0.487 39 L N 1.608 122.914 121.223 0.137 0.000 2.381 39 L HA 0.651 4.987 4.340 -0.008 0.000 0.274 39 L C 0.044 176.921 176.870 0.013 0.000 0.988 39 L CA 0.301 55.181 54.840 0.067 0.000 0.824 39 L CB 1.853 43.978 42.059 0.109 0.000 1.263 39 L HN 0.931 nan 8.230 nan 0.000 0.410 40 T N 0.324 114.843 114.554 -0.058 0.000 2.909 40 T HA 1.001 5.346 4.350 -0.008 0.000 0.299 40 T C -0.199 174.423 174.700 -0.130 0.000 1.073 40 T CA -0.370 61.695 62.100 -0.059 0.000 0.999 40 T CB 2.313 71.157 68.868 -0.040 0.000 1.098 40 T HN 0.941 nan 8.240 nan 0.000 0.477 41 G N 0.151 108.892 108.800 -0.098 0.000 2.336 41 G HA2 0.512 4.467 3.960 -0.008 0.000 0.286 41 G HA3 0.512 4.467 3.960 -0.008 0.000 0.286 41 G C -1.435 173.438 174.900 -0.044 0.000 1.269 41 G CA -0.511 44.509 45.100 -0.134 0.000 0.873 41 G HN 0.852 nan 8.290 nan 0.000 0.494 42 T N -0.482 114.047 114.554 -0.041 0.000 2.907 42 T HA 0.672 5.018 4.350 -0.008 0.000 0.292 42 T C -1.961 172.832 174.700 0.156 0.000 1.043 42 T CA -0.213 61.921 62.100 0.057 0.000 1.003 42 T CB 1.527 70.402 68.868 0.012 0.000 1.084 42 T HN 0.616 nan 8.240 nan 0.000 0.483 43 Y N 1.462 121.840 120.300 0.131 0.000 2.457 43 Y HA 0.544 5.090 4.550 -0.008 0.000 0.343 43 Y C -0.531 175.549 175.900 0.300 0.000 0.994 43 Y CA -0.814 57.407 58.100 0.200 0.000 1.031 43 Y CB 1.654 40.218 38.460 0.172 0.000 1.246 43 Y HN 0.537 nan 8.280 nan 0.000 0.449 44 E N 3.100 123.427 120.200 0.211 0.000 2.224 44 E HA 0.336 4.681 4.350 -0.008 0.000 0.265 44 E C -1.414 175.396 176.600 0.349 0.000 0.878 44 E CA -0.526 56.077 56.400 0.338 0.000 0.759 44 E CB 1.838 31.638 29.700 0.167 0.000 1.164 44 E HN 0.540 nan 8.360 nan 0.000 0.414 45 S N 1.995 117.993 115.700 0.497 0.000 2.499 45 S HA 0.379 4.844 4.470 -0.008 0.000 0.279 45 S C 0.759 175.470 174.600 0.185 0.000 1.219 45 S CA -0.020 58.406 58.200 0.377 0.000 1.062 45 S CB 1.244 64.585 63.200 0.236 0.000 0.978 45 S HN 0.641 nan 8.310 nan 0.000 0.489 46 A N 4.007 126.911 122.820 0.141 0.000 2.168 46 A HA 0.298 4.614 4.320 -0.008 0.000 0.215 46 A C 0.795 178.401 177.584 0.037 0.000 1.152 46 A CA 1.013 53.099 52.037 0.081 0.000 0.716 46 A CB -0.426 18.621 19.000 0.077 0.000 0.794 46 A HN 1.138 nan 8.150 nan 0.000 0.465 47 V N -6.202 113.717 119.914 0.008 0.000 3.181 47 V HA 0.877 4.993 4.120 -0.008 0.000 0.308 47 V C 0.228 176.237 176.094 -0.140 0.000 1.214 47 V CA -0.399 61.871 62.300 -0.051 0.000 1.053 47 V CB 0.840 32.631 31.823 -0.054 0.000 1.069 47 V HN 1.936 nan 8.190 nan 0.000 0.441 48 G N 1.582 110.287 108.800 -0.158 0.000 2.698 48 G HA2 -0.183 3.772 3.960 -0.008 0.000 0.225 48 G HA3 -0.183 3.772 3.960 -0.008 0.000 0.225 48 G C -0.354 174.429 174.900 -0.195 0.000 1.345 48 G CA 0.124 45.082 45.100 -0.237 0.000 0.871 48 G HN 1.743 nan 8.290 nan 0.000 0.540 49 N N 1.496 120.059 118.700 -0.230 0.000 2.819 49 N HA 0.563 5.298 4.740 -0.008 0.000 0.284 49 N C 0.228 175.676 175.510 -0.104 0.000 1.196 49 N CA 1.250 54.218 53.050 -0.136 0.000 1.114 49 N CB -0.636 37.778 38.487 -0.121 0.000 1.437 49 N HN 1.547 nan 8.380 nan 0.000 0.518 50 A N 1.819 124.628 122.820 -0.019 0.000 2.601 50 A HA 0.686 5.001 4.320 -0.008 0.000 0.291 50 A C -1.483 176.211 177.584 0.184 0.000 1.075 50 A CA -0.853 51.284 52.037 0.167 0.000 0.671 50 A CB 1.174 20.231 19.000 0.094 0.000 1.277 50 A HN 0.504 nan 8.150 nan 0.000 0.417 51 E N 0.339 120.706 120.200 0.278 0.000 2.378 51 E HA 0.631 4.977 4.350 -0.008 0.000 0.283 51 E C -0.230 176.374 176.600 0.007 0.000 0.979 51 E CA -0.074 56.375 56.400 0.082 0.000 0.795 51 E CB 1.286 30.953 29.700 -0.054 0.000 1.221 51 E HN 1.883 nan 8.360 nan 0.000 0.428 52 S N 0.432 116.091 115.700 -0.069 0.000 3.683 52 S HA -0.184 4.282 4.470 -0.008 0.000 0.636 52 S C -0.450 174.163 174.600 0.021 0.000 2.235 52 S CA 0.473 58.605 58.200 -0.113 0.000 2.445 52 S CB -0.264 62.749 63.200 -0.312 0.000 0.330 52 S HN 0.709 nan 8.310 nan 0.000 1.763 53 R N -0.149 120.337 120.500 -0.024 0.000 2.457 53 R HA 0.610 4.945 4.340 -0.008 0.000 0.284 53 R C -1.166 175.045 176.300 -0.149 0.000 1.024 53 R CA -0.173 55.954 56.100 0.045 0.000 1.025 53 R CB 0.647 30.977 30.300 0.050 0.000 1.063 53 R HN 0.484 nan 8.270 nan 0.000 0.493 54 Y N -0.201 120.207 120.300 0.180 0.000 2.512 54 Y HA 0.286 4.832 4.550 -0.007 0.000 0.348 54 Y C -0.125 175.822 175.900 0.078 0.000 0.990 54 Y CA -0.986 57.189 58.100 0.124 0.000 1.033 54 Y CB 1.762 40.284 38.460 0.104 0.000 1.259 54 Y HN 0.177 nan 8.280 nan 0.000 0.461 55 V N 4.727 124.748 119.914 0.179 0.000 2.583 55 V HA 0.311 4.427 4.120 -0.008 0.000 0.287 55 V C -0.138 176.011 176.094 0.091 0.000 1.051 55 V CA -0.332 62.031 62.300 0.105 0.000 1.010 55 V CB 0.653 32.514 31.823 0.063 0.000 0.988 55 V HN 0.594 nan 8.190 nan 0.000 0.478 56 L N 2.925 124.202 121.223 0.090 0.000 2.279 56 L HA 1.073 5.409 4.340 -0.008 0.000 0.262 56 L C -0.359 176.566 176.870 0.091 0.000 1.019 56 L CA -0.254 54.651 54.840 0.109 0.000 0.823 56 L CB 2.349 44.503 42.059 0.158 0.000 1.358 56 L HN 0.584 nan 8.230 nan 0.000 0.432 57 T N -0.899 113.736 114.554 0.135 0.000 2.957 57 T HA 0.782 5.127 4.350 -0.008 0.000 0.336 57 T C -0.755 174.060 174.700 0.191 0.000 1.462 57 T CA 0.129 62.301 62.100 0.120 0.000 1.073 57 T CB 1.270 70.184 68.868 0.078 0.000 1.319 57 T HN 1.449 nan 8.240 nan 0.000 0.485 58 G N 2.451 111.360 108.800 0.182 0.000 2.561 58 G HA2 0.711 4.666 3.960 -0.008 0.000 0.310 58 G HA3 0.711 4.666 3.960 -0.008 0.000 0.310 58 G C -2.068 172.949 174.900 0.195 0.000 1.292 58 G CA -0.778 44.464 45.100 0.237 0.000 0.811 58 G HN 0.724 nan 8.290 nan 0.000 0.482 59 R N -1.199 119.431 120.500 0.216 0.000 2.774 59 R HA 0.639 4.974 4.340 -0.008 0.000 0.272 59 R C -1.641 174.818 176.300 0.265 0.000 1.000 59 R CA -0.711 55.499 56.100 0.184 0.000 0.906 59 R CB 1.828 32.182 30.300 0.090 0.000 1.227 59 R HN 0.950 nan 8.270 nan 0.000 0.468 60 Y N -2.263 118.072 120.300 0.058 0.000 2.609 60 Y HA 0.391 4.936 4.550 -0.008 0.000 0.336 60 Y C -1.019 174.907 175.900 0.043 0.000 1.129 60 Y CA -1.455 56.680 58.100 0.057 0.000 1.040 60 Y CB 1.215 39.698 38.460 0.038 0.000 1.310 60 Y HN 0.447 nan 8.280 nan 0.000 0.460 61 D N 1.745 122.193 120.400 0.080 0.000 2.342 61 D HA 0.142 4.777 4.640 -0.008 0.000 0.260 61 D C 0.470 176.742 176.300 -0.047 0.000 1.278 61 D CA 0.412 54.398 54.000 -0.023 0.000 0.910 61 D CB 0.770 41.612 40.800 0.069 0.000 1.079 61 D HN 0.660 nan 8.370 nan 0.000 0.496 62 S N 2.257 117.771 115.700 -0.310 0.000 2.710 62 S HA 0.365 4.830 4.470 -0.008 0.000 0.224 62 S C 0.655 175.246 174.600 -0.015 0.000 0.948 62 S CA -0.269 57.816 58.200 -0.191 0.000 0.949 62 S CB 0.257 63.224 63.200 -0.389 0.000 0.778 62 S HN 0.467 nan 8.310 nan 0.000 0.498 63 A N 2.032 124.856 122.820 0.007 0.000 3.464 63 A HA 0.520 4.836 4.320 -0.008 0.000 0.243 63 A C -2.621 174.990 177.584 0.045 0.000 1.100 63 A CA -0.975 51.078 52.037 0.027 0.000 0.957 63 A CB 0.317 19.318 19.000 0.001 0.000 1.340 63 A HN 0.408 nan 8.150 nan 0.000 0.645 64 P HA 0.505 nan 4.420 nan 0.000 0.277 64 P C 0.453 177.792 177.300 0.065 0.000 1.276 64 P CA -0.036 63.114 63.100 0.082 0.000 0.788 64 P CB 0.727 32.500 31.700 0.122 0.000 1.114 65 A N 0.204 123.060 122.820 0.061 0.000 2.406 65 A HA 0.320 4.636 4.320 -0.008 0.000 0.243 65 A C 1.222 178.837 177.584 0.051 0.000 1.082 65 A CA 0.504 52.570 52.037 0.049 0.000 0.786 65 A CB -0.661 18.365 19.000 0.043 0.000 1.029 65 A HN 0.650 nan 8.150 nan 0.000 0.495 66 T N -2.351 112.228 114.554 0.041 0.000 3.054 66 T HA 0.109 4.455 4.350 -0.008 0.000 0.255 66 T C 0.393 175.113 174.700 0.034 0.000 1.035 66 T CA 0.631 62.755 62.100 0.040 0.000 0.941 66 T CB -0.173 68.716 68.868 0.034 0.000 1.026 66 T HN 0.701 nan 8.240 nan 0.000 0.533 67 D N 1.278 121.697 120.400 0.032 0.000 2.355 67 D HA 0.271 4.907 4.640 -0.008 0.000 0.218 67 D C 1.677 177.993 176.300 0.027 0.000 1.004 67 D CA 0.629 54.645 54.000 0.027 0.000 0.880 67 D CB -0.586 40.228 40.800 0.024 0.000 0.911 67 D HN 0.543 nan 8.370 nan 0.000 0.528 68 G N -0.897 107.922 108.800 0.032 0.000 2.184 68 G HA2 -0.226 3.729 3.960 -0.008 0.000 0.206 68 G HA3 -0.226 3.729 3.960 -0.008 0.000 0.206 68 G C 0.373 175.290 174.900 0.028 0.000 0.995 68 G CA 0.018 45.136 45.100 0.029 0.000 0.651 68 G HN 0.367 nan 8.290 nan 0.000 0.511 69 S N 0.258 115.979 115.700 0.035 0.000 2.589 69 S HA 0.536 5.002 4.470 -0.008 0.000 0.265 69 S C 1.269 175.897 174.600 0.046 0.000 1.342 69 S CA 0.340 58.562 58.200 0.038 0.000 1.005 69 S CB 0.912 64.138 63.200 0.042 0.000 0.909 69 S HN 1.248 nan 8.310 nan 0.000 0.555 70 G N 0.386 109.213 108.800 0.045 0.000 2.616 70 G HA2 0.420 4.376 3.960 -0.008 0.000 0.268 70 G HA3 0.420 4.376 3.960 -0.008 0.000 0.268 70 G C -0.758 174.210 174.900 0.114 0.000 1.213 70 G CA -0.468 44.665 45.100 0.055 0.000 0.926 70 G HN 0.576 nan 8.290 nan 0.000 0.523 71 T N 0.828 115.493 114.554 0.184 0.000 2.770 71 T HA 0.553 4.899 4.350 -0.008 0.000 0.297 71 T C 0.519 175.351 174.700 0.220 0.000 0.997 71 T CA -0.044 62.199 62.100 0.237 0.000 0.949 71 T CB 1.038 70.119 68.868 0.356 0.000 0.941 71 T HN 0.801 nan 8.240 nan 0.000 0.457 72 A N 4.162 127.086 122.820 0.173 0.000 2.425 72 A HA 0.759 5.074 4.320 -0.008 0.000 0.249 72 A C -0.002 177.698 177.584 0.193 0.000 1.084 72 A CA -0.403 51.727 52.037 0.156 0.000 0.781 72 A CB -0.155 18.911 19.000 0.110 0.000 1.019 72 A HN 0.953 nan 8.150 nan 0.000 0.490 73 L N -0.472 120.868 121.223 0.196 0.000 2.765 73 L HA 1.032 5.367 4.340 -0.008 0.000 0.263 73 L C -0.254 176.748 176.870 0.219 0.000 1.068 73 L CA -0.279 54.705 54.840 0.239 0.000 0.903 73 L CB 1.613 43.843 42.059 0.286 0.000 1.512 73 L HN 1.170 nan 8.230 nan 0.000 0.404 74 G N -0.982 107.978 108.800 0.266 0.000 2.673 74 G HA2 0.640 4.595 3.960 -0.008 0.000 0.292 74 G HA3 0.640 4.595 3.960 -0.008 0.000 0.292 74 G C -2.527 172.595 174.900 0.371 0.000 1.450 74 G CA -0.121 45.107 45.100 0.214 0.000 0.837 74 G HN 1.482 nan 8.290 nan 0.000 0.505 75 W N -0.402 120.962 121.300 0.107 0.000 3.066 75 W HA 0.794 5.450 4.660 -0.006 0.000 0.330 75 W C -1.192 175.417 176.519 0.151 0.000 1.253 75 W CA -1.192 56.206 57.345 0.089 0.000 1.187 75 W CB 1.006 30.481 29.460 0.026 0.000 1.434 75 W HN 0.621 nan 8.180 nan 0.000 0.572 76 T N 1.833 116.559 114.554 0.288 0.000 2.893 76 T HA 0.675 5.020 4.350 -0.008 0.000 0.291 76 T C -1.519 173.250 174.700 0.114 0.000 1.028 76 T CA -0.686 61.485 62.100 0.118 0.000 0.995 76 T CB 1.917 70.807 68.868 0.036 0.000 1.051 76 T HN 0.473 nan 8.240 nan 0.000 0.470 77 V N 1.836 121.696 119.914 -0.090 0.000 2.569 77 V HA 0.728 4.844 4.120 -0.008 0.000 0.301 77 V C -0.316 175.378 176.094 -0.667 0.000 1.044 77 V CA -0.988 61.077 62.300 -0.392 0.000 0.874 77 V CB 1.658 33.062 31.823 -0.700 0.000 1.002 77 V HN 1.115 nan 8.190 nan 0.000 0.424 78 A N 4.015 126.552 122.820 -0.472 0.000 2.274 78 A HA 0.610 4.926 4.320 -0.008 0.000 0.309 78 A C -0.596 176.731 177.584 -0.427 0.000 1.226 78 A CA -0.445 51.359 52.037 -0.388 0.000 0.853 78 A CB 0.243 19.171 19.000 -0.120 0.000 1.146 78 A HN 0.927 nan 8.150 nan 0.000 0.518 79 W N 2.841 124.058 121.300 -0.137 0.000 1.564 79 W HA 0.325 4.980 4.660 -0.008 0.000 0.448 79 W C 0.765 177.291 176.519 0.012 0.000 0.601 79 W CA -0.043 57.116 57.345 -0.310 0.000 2.326 79 W CB 0.092 29.343 29.460 -0.349 0.000 1.355 79 W HN 0.603 nan 8.180 nan 0.000 0.382 80 K N 3.026 123.635 120.400 0.348 0.000 2.471 80 K HA 0.245 4.561 4.320 -0.008 0.000 0.252 80 K C -0.505 176.327 176.600 0.388 0.000 0.938 80 K CA -0.488 56.009 56.287 0.350 0.000 0.796 80 K CB 0.943 33.531 32.500 0.146 0.000 1.161 80 K HN 0.209 nan 8.250 nan 0.000 0.425 81 N N 1.872 120.726 118.700 0.256 0.000 3.479 81 N HA 0.140 4.876 4.740 -0.008 0.000 0.336 81 N C -0.116 175.379 175.510 -0.024 0.000 1.623 81 N CA -0.639 52.405 53.050 -0.010 0.000 0.759 81 N CB 0.006 38.246 38.487 -0.413 0.000 2.016 81 N HN 0.520 nan 8.380 nan 0.000 0.637 82 N N -1.886 116.742 118.700 -0.120 0.000 2.459 82 N HA 0.073 4.809 4.740 -0.008 0.000 0.181 82 N C 0.377 175.713 175.510 -0.290 0.000 1.046 82 N CA 0.856 53.767 53.050 -0.231 0.000 0.904 82 N CB -0.139 38.140 38.487 -0.346 0.000 0.964 82 N HN 0.400 nan 8.380 nan 0.000 0.444 83 Y N 0.028 120.303 120.300 -0.041 0.000 2.436 83 Y HA 0.224 4.770 4.550 -0.008 0.000 0.288 83 Y C 0.755 176.672 175.900 0.028 0.000 1.112 83 Y CA 0.134 58.229 58.100 -0.008 0.000 1.220 83 Y CB 0.376 38.828 38.460 -0.013 0.000 1.073 83 Y HN -0.054 nan 8.280 nan 0.000 0.552 84 R N -0.707 119.917 120.500 0.206 0.000 2.753 84 R HA 0.299 4.634 4.340 -0.008 0.000 0.272 84 R C -2.158 174.248 176.300 0.177 0.000 1.034 84 R CA -0.873 55.327 56.100 0.166 0.000 0.869 84 R CB 0.728 31.127 30.300 0.165 0.000 1.264 84 R HN -0.110 nan 8.270 nan 0.000 0.481 85 N N 0.253 118.983 118.700 0.050 0.000 2.491 85 N HA 0.434 5.169 4.740 -0.008 0.000 0.274 85 N C -0.414 174.978 175.510 -0.196 0.000 1.023 85 N CA -0.068 52.935 53.050 -0.077 0.000 0.902 85 N CB 2.129 40.468 38.487 -0.247 0.000 1.267 85 N HN 0.711 nan 8.380 nan 0.000 0.503 86 A N 2.234 125.018 122.820 -0.059 0.000 2.238 86 A HA 0.119 4.435 4.320 -0.008 0.000 0.210 86 A C 0.020 177.627 177.584 0.038 0.000 1.179 86 A CA 0.257 52.276 52.037 -0.030 0.000 0.827 86 A CB -0.443 18.545 19.000 -0.019 0.000 0.856 86 A HN 0.823 nan 8.150 nan 0.000 0.488 87 H N 0.245 119.378 119.070 0.105 0.000 2.819 87 H HA -0.138 4.413 4.556 -0.008 0.000 0.323 87 H C 0.036 175.415 175.328 0.084 0.000 1.243 87 H CA 0.795 56.891 56.048 0.079 0.000 1.163 87 H CB -2.071 27.719 29.762 0.047 0.000 1.493 87 H HN 0.809 nan 8.280 nan 0.000 0.434 88 S N -1.607 114.228 115.700 0.226 0.000 2.625 88 S HA 0.935 5.401 4.470 -0.008 0.000 0.271 88 S C -0.695 174.068 174.600 0.272 0.000 1.161 88 S CA -0.438 57.902 58.200 0.234 0.000 0.820 88 S CB 3.237 66.562 63.200 0.208 0.000 1.137 88 S HN 0.962 nan 8.310 nan 0.000 0.470 89 A N 0.559 123.485 122.820 0.177 0.000 2.520 89 A HA 0.820 5.135 4.320 -0.008 0.000 0.298 89 A C -0.628 176.949 177.584 -0.012 0.000 1.051 89 A CA -0.649 51.371 52.037 -0.028 0.000 0.690 89 A CB 1.686 20.644 19.000 -0.071 0.000 1.281 89 A HN 0.812 nan 8.150 nan 0.000 0.402 90 T N 1.774 116.230 114.554 -0.164 0.000 2.856 90 T HA 0.768 5.114 4.350 -0.008 0.000 0.283 90 T C -0.111 174.336 174.700 -0.422 0.000 1.008 90 T CA 0.043 61.947 62.100 -0.327 0.000 0.997 90 T CB 1.459 69.969 68.868 -0.597 0.000 0.992 90 T HN 1.117 nan 8.240 nan 0.000 0.454 91 T N 0.017 114.317 114.554 -0.423 0.000 2.841 91 T HA 0.603 4.949 4.350 -0.008 0.000 0.283 91 T C -1.152 173.268 174.700 -0.467 0.000 1.000 91 T CA -0.858 61.043 62.100 -0.331 0.000 0.977 91 T CB 1.133 69.905 68.868 -0.160 0.000 0.979 91 T HN 0.530 nan 8.240 nan 0.000 0.446 92 W N 2.227 123.161 121.300 -0.610 0.000 2.376 92 W HA 0.557 5.214 4.660 -0.005 0.000 0.312 92 W C 0.097 176.307 176.519 -0.515 0.000 1.060 92 W CA -0.776 56.150 57.345 -0.698 0.000 1.221 92 W CB 2.017 30.497 29.460 -1.632 0.000 1.281 92 W HN 0.733 nan 8.180 nan 0.000 0.456 93 S N 2.459 118.120 115.700 -0.065 0.000 2.473 93 S HA 0.887 5.352 4.470 -0.008 0.000 0.307 93 S C -0.056 174.573 174.600 0.048 0.000 1.094 93 S CA -0.014 58.179 58.200 -0.010 0.000 1.070 93 S CB 1.341 64.535 63.200 -0.010 0.000 1.019 93 S HN 0.724 nan 8.310 nan 0.000 0.480 94 G N 2.641 111.492 108.800 0.085 0.000 2.435 94 G HA2 0.516 4.471 3.960 -0.008 0.000 0.296 94 G HA3 0.516 4.471 3.960 -0.008 0.000 0.296 94 G C -2.060 172.923 174.900 0.138 0.000 1.240 94 G CA -0.614 44.557 45.100 0.119 0.000 0.872 94 G HN 0.881 nan 8.290 nan 0.000 0.480 95 Q N -1.103 118.785 119.800 0.146 0.000 2.379 95 Q HA 0.580 4.915 4.340 -0.008 0.000 0.278 95 Q C -1.937 174.166 176.000 0.172 0.000 1.068 95 Q CA -1.020 54.876 55.803 0.156 0.000 0.816 95 Q CB 2.593 31.399 28.738 0.114 0.000 1.387 95 Q HN 0.811 nan 8.270 nan 0.000 0.413 96 Y N 1.508 121.845 120.300 0.061 0.000 2.299 96 Y HA 0.575 5.120 4.550 -0.008 0.000 0.326 96 Y C -1.449 174.495 175.900 0.073 0.000 1.164 96 Y CA -0.414 57.704 58.100 0.031 0.000 1.234 96 Y CB 1.451 39.906 38.460 -0.008 0.000 1.219 96 Y HN 0.458 nan 8.280 nan 0.000 0.497 97 V N 6.555 126.056 119.914 -0.688 0.000 2.531 97 V HA 0.618 4.734 4.120 -0.008 0.000 0.301 97 V C 0.419 176.016 176.094 -0.829 0.000 1.034 97 V CA -0.280 61.645 62.300 -0.625 0.000 0.865 97 V CB 1.049 32.748 31.823 -0.206 0.000 0.995 97 V HN 1.105 nan 8.190 nan 0.000 0.424 98 G N 1.980 110.394 108.800 -0.643 0.000 2.641 98 G HA2 0.823 4.778 3.960 -0.008 0.000 0.239 98 G HA3 0.823 4.778 3.960 -0.008 0.000 0.239 98 G C 0.293 175.165 174.900 -0.047 0.000 1.402 98 G CA -0.005 44.961 45.100 -0.224 0.000 1.046 98 G HN 1.689 nan 8.290 nan 0.000 0.565 99 G N -2.231 106.590 108.800 0.034 0.000 2.582 99 G HA2 0.329 4.284 3.960 -0.008 0.000 0.222 99 G HA3 0.329 4.284 3.960 -0.008 0.000 0.222 99 G C 1.166 176.090 174.900 0.040 0.000 1.311 99 G CA 0.758 45.877 45.100 0.032 0.000 0.915 99 G HN 1.744 nan 8.290 nan 0.000 0.528 100 A N -0.285 122.554 122.820 0.031 0.000 1.903 100 A HA 0.135 4.450 4.320 -0.008 0.000 0.219 100 A C 1.314 178.920 177.584 0.037 0.000 1.191 100 A CA 2.734 54.788 52.037 0.029 0.000 0.638 100 A CB -0.294 18.719 19.000 0.023 0.000 0.823 100 A HN 1.058 nan 8.150 nan 0.000 0.451 101 E N -0.778 119.448 120.200 0.043 0.000 2.149 101 E HA 0.567 4.912 4.350 -0.008 0.000 0.255 101 E C -0.628 176.024 176.600 0.087 0.000 0.888 101 E CA -0.169 56.269 56.400 0.063 0.000 0.742 101 E CB 1.193 30.929 29.700 0.060 0.000 1.164 101 E HN 0.494 nan 8.360 nan 0.000 0.422 102 A N 4.603 127.502 122.820 0.132 0.000 2.401 102 A HA 0.660 4.976 4.320 -0.008 0.000 0.259 102 A C -0.277 177.547 177.584 0.399 0.000 1.103 102 A CA -0.257 51.920 52.037 0.233 0.000 0.789 102 A CB 0.348 19.561 19.000 0.355 0.000 1.035 102 A HN 0.699 nan 8.150 nan 0.000 0.491 103 R N 1.129 121.837 120.500 0.347 0.000 2.739 103 R HA 0.691 5.026 4.340 -0.008 0.000 0.271 103 R C -1.696 174.718 176.300 0.190 0.000 1.010 103 R CA -0.794 55.534 56.100 0.380 0.000 0.897 103 R CB 1.457 31.898 30.300 0.234 0.000 1.236 103 R HN 0.490 nan 8.270 nan 0.000 0.466 104 I N 1.686 122.352 120.570 0.160 0.000 2.411 104 I HA 0.309 4.474 4.170 -0.008 0.000 0.284 104 I C -0.773 175.515 176.117 0.286 0.000 1.012 104 I CA -0.966 60.412 61.300 0.131 0.000 1.119 104 I CB 1.656 39.625 38.000 -0.052 0.000 1.261 104 I HN 0.401 nan 8.210 nan 0.000 0.448 105 N N 5.367 124.197 118.700 0.217 0.000 2.422 105 N HA 0.437 5.173 4.740 -0.008 0.000 0.266 105 N C -0.334 175.314 175.510 0.229 0.000 1.007 105 N CA -0.143 53.035 53.050 0.213 0.000 0.941 105 N CB 2.052 40.617 38.487 0.130 0.000 1.115 105 N HN 0.696 nan 8.380 nan 0.000 0.492 106 T N -0.972 113.760 114.554 0.297 0.000 2.883 106 T HA 0.463 4.808 4.350 -0.008 0.000 0.296 106 T C -0.730 174.126 174.700 0.260 0.000 1.117 106 T CA -0.926 61.347 62.100 0.289 0.000 1.006 106 T CB 2.211 71.331 68.868 0.420 0.000 1.191 106 T HN 0.241 nan 8.240 nan 0.000 0.508 107 Q N 1.052 120.940 119.800 0.147 0.000 2.345 107 Q HA 0.511 4.846 4.340 -0.008 0.000 0.268 107 Q C -1.017 174.967 176.000 -0.027 0.000 1.054 107 Q CA -0.923 54.885 55.803 0.010 0.000 0.835 107 Q CB 2.569 31.272 28.738 -0.059 0.000 1.339 107 Q HN 0.863 nan 8.270 nan 0.000 0.447 108 W N 1.671 122.858 121.300 -0.189 0.000 2.975 108 W HA 0.729 5.386 4.660 -0.004 0.000 0.342 108 W C -1.931 174.394 176.519 -0.324 0.000 1.168 108 W CA -1.085 56.006 57.345 -0.424 0.000 1.141 108 W CB 0.782 29.735 29.460 -0.845 0.000 1.445 108 W HN 0.411 nan 8.180 nan 0.000 0.560 109 L N 3.344 124.591 121.223 0.039 0.000 2.376 109 L HA 0.382 4.718 4.340 -0.008 0.000 0.275 109 L C -0.931 175.993 176.870 0.090 0.000 0.987 109 L CA -0.971 53.892 54.840 0.039 0.000 0.828 109 L CB 1.806 43.832 42.059 -0.055 0.000 1.249 109 L HN 0.264 nan 8.230 nan 0.000 0.409 110 L N 3.467 124.807 121.223 0.196 0.000 2.295 110 L HA 0.538 4.873 4.340 -0.008 0.000 0.281 110 L C -0.321 176.581 176.870 0.053 0.000 1.018 110 L CA 0.269 55.165 54.840 0.092 0.000 0.841 110 L CB 1.455 43.556 42.059 0.071 0.000 1.218 110 L HN 0.444 nan 8.230 nan 0.000 0.424 111 T N 3.054 117.625 114.554 0.028 0.000 2.829 111 T HA 0.591 4.937 4.350 -0.008 0.000 0.282 111 T C -0.057 174.660 174.700 0.029 0.000 0.990 111 T CA -0.352 61.757 62.100 0.015 0.000 1.028 111 T CB 1.168 70.037 68.868 0.003 0.000 0.951 111 T HN 0.641 nan 8.240 nan 0.000 0.460 112 S N 1.098 116.804 115.700 0.011 0.000 2.578 112 S HA 0.658 5.123 4.470 -0.008 0.000 0.301 112 S C 0.632 175.239 174.600 0.011 0.000 1.091 112 S CA -0.885 57.329 58.200 0.022 0.000 1.032 112 S CB 1.477 64.677 63.200 0.000 0.000 1.064 112 S HN 0.917 nan 8.310 nan 0.000 0.508 113 G N 2.050 110.867 108.800 0.028 0.000 2.334 113 G HA2 0.438 4.393 3.960 -0.008 0.000 0.261 113 G HA3 0.438 4.393 3.960 -0.008 0.000 0.261 113 G C 0.075 174.958 174.900 -0.029 0.000 1.257 113 G CA -0.102 44.995 45.100 -0.005 0.000 0.935 113 G HN 0.688 nan 8.290 nan 0.000 0.480 114 T N -0.754 113.779 114.554 -0.035 0.000 2.883 114 T HA 0.730 5.076 4.350 -0.008 0.000 0.296 114 T C 0.470 175.150 174.700 -0.033 0.000 1.117 114 T CA -0.202 61.872 62.100 -0.043 0.000 1.006 114 T CB 1.601 70.433 68.868 -0.060 0.000 1.191 114 T HN 0.767 nan 8.240 nan 0.000 0.508 115 T N -0.374 114.163 114.554 -0.028 0.000 2.788 115 T HA 0.339 4.684 4.350 -0.008 0.000 0.287 115 T C 0.953 175.655 174.700 0.002 0.000 1.007 115 T CA -0.538 61.554 62.100 -0.012 0.000 1.005 115 T CB 0.503 69.368 68.868 -0.006 0.000 1.012 115 T HN 0.620 nan 8.240 nan 0.000 0.530 116 E N 0.425 120.634 120.200 0.014 0.000 2.208 116 E HA -0.012 4.334 4.350 -0.008 0.000 0.193 116 E C 2.380 179.017 176.600 0.061 0.000 0.988 116 E CA 1.095 57.513 56.400 0.030 0.000 0.828 116 E CB -0.700 29.015 29.700 0.025 0.000 0.763 116 E HN 0.819 nan 8.360 nan 0.000 0.478 117 A N 1.563 124.419 122.820 0.060 0.000 1.972 117 A HA -0.142 4.174 4.320 -0.008 0.000 0.219 117 A C 1.639 179.325 177.584 0.171 0.000 1.169 117 A CA 1.211 53.308 52.037 0.100 0.000 0.635 117 A CB -0.116 18.927 19.000 0.072 0.000 0.810 117 A HN 0.113 nan 8.150 nan 0.000 0.446 118 N N -0.819 117.923 118.700 0.069 0.000 2.187 118 N HA 0.232 4.967 4.740 -0.008 0.000 0.212 118 N C 1.317 176.725 175.510 -0.170 0.000 1.152 118 N CA 0.734 53.742 53.050 -0.069 0.000 0.872 118 N CB 0.256 38.679 38.487 -0.107 0.000 1.025 118 N HN 0.400 nan 8.380 nan 0.000 0.514 119 A N 1.030 123.842 122.820 -0.013 0.000 2.076 119 A HA -0.150 4.166 4.320 -0.008 0.000 0.220 119 A C 1.756 179.333 177.584 -0.012 0.000 1.160 119 A CA 0.833 52.860 52.037 -0.018 0.000 0.653 119 A CB -0.980 18.039 19.000 0.031 0.000 0.801 119 A HN 0.413 nan 8.150 nan 0.000 0.455 120 F N 0.896 120.841 119.950 -0.008 0.000 2.293 120 F HA 0.004 4.526 4.527 -0.007 0.000 0.300 120 F C 1.451 177.244 175.800 -0.011 0.000 1.086 120 F CA 1.240 59.234 58.000 -0.010 0.000 1.375 120 F CB -0.110 38.883 39.000 -0.010 0.000 1.045 120 F HN 0.250 nan 8.300 nan 0.000 0.516 121 K N 1.025 120.939 120.400 -0.809 0.000 2.681 121 K HA 0.287 4.602 4.320 -0.008 0.000 0.211 121 K C 0.885 177.310 176.600 -0.292 0.000 1.075 121 K CA 0.547 56.483 56.287 -0.586 0.000 1.141 121 K CB -0.037 31.966 32.500 -0.829 0.000 0.896 121 K HN 0.328 nan 8.250 nan 0.000 0.470 122 S N -0.313 115.277 115.700 -0.184 0.000 2.478 122 S HA 0.017 4.482 4.470 -0.008 0.000 0.222 122 S C 0.509 175.071 174.600 -0.063 0.000 1.008 122 S CA 0.080 58.216 58.200 -0.106 0.000 0.928 122 S CB -0.016 63.143 63.200 -0.069 0.000 0.781 122 S HN 0.215 nan 8.310 nan 0.000 0.518 123 T N 2.537 117.058 114.554 -0.055 0.000 2.809 123 T HA 0.609 4.955 4.350 -0.008 0.000 0.284 123 T C -0.739 173.944 174.700 -0.029 0.000 0.992 123 T CA -0.568 61.514 62.100 -0.029 0.000 0.957 123 T CB 1.481 70.334 68.868 -0.026 0.000 0.942 123 T HN 0.171 nan 8.240 nan 0.000 0.439 124 L N 2.956 124.182 121.223 0.004 0.000 2.357 124 L HA 0.766 5.101 4.340 -0.008 0.000 0.273 124 L C 0.062 176.883 176.870 -0.082 0.000 1.080 124 L CA -0.780 54.064 54.840 0.006 0.000 0.803 124 L CB 1.344 43.482 42.059 0.131 0.000 1.174 124 L HN 0.343 nan 8.230 nan 0.000 0.443 125 V N 1.503 121.251 119.914 -0.277 0.000 2.864 125 V HA 1.008 5.123 4.120 -0.008 0.000 0.314 125 V C -0.115 175.328 176.094 -1.085 0.000 1.073 125 V CA 0.202 62.166 62.300 -0.560 0.000 0.956 125 V CB 1.799 33.419 31.823 -0.338 0.000 1.023 125 V HN 0.846 nan 8.190 nan 0.000 0.435 126 G N 3.432 111.204 108.800 -1.715 0.000 2.561 126 G HA2 0.660 4.615 3.960 -0.008 0.000 0.310 126 G HA3 0.660 4.615 3.960 -0.008 0.000 0.310 126 G C -1.699 172.425 174.900 -1.293 0.000 1.292 126 G CA -0.194 43.853 45.100 -1.754 0.000 0.811 126 G HN 1.503 nan 8.290 nan 0.000 0.482 127 H N -1.245 117.480 119.070 -0.575 0.000 2.954 127 H HA 0.769 5.319 4.556 -0.009 0.000 0.361 127 H C -1.946 173.578 175.328 0.326 0.000 1.122 127 H CA -0.959 55.036 56.048 -0.089 0.000 1.217 127 H CB 2.441 32.168 29.762 -0.058 0.000 1.776 127 H HN 0.307 nan 8.280 nan 0.000 0.533 128 D N 1.575 122.311 120.400 0.559 0.000 2.575 128 D HA 0.420 5.056 4.640 -0.008 0.000 0.236 128 D C -0.568 175.874 176.300 0.237 0.000 1.075 128 D CA -0.517 53.711 54.000 0.379 0.000 0.860 128 D CB 2.405 43.462 40.800 0.429 0.000 1.475 128 D HN 0.630 nan 8.370 nan 0.000 0.474 129 T N 1.486 116.056 114.554 0.026 0.000 2.792 129 T HA 0.501 4.846 4.350 -0.008 0.000 0.280 129 T C -0.527 174.137 174.700 -0.059 0.000 0.990 129 T CA -0.456 61.697 62.100 0.089 0.000 0.960 129 T CB 0.340 69.284 68.868 0.127 0.000 0.939 129 T HN 0.063 nan 8.240 nan 0.000 0.439 130 F N 2.494 122.595 119.950 0.252 0.000 2.458 130 F HA 0.627 5.150 4.527 -0.008 0.000 0.336 130 F C 1.089 177.198 175.800 0.514 0.000 1.114 130 F CA -0.642 57.556 58.000 0.329 0.000 0.987 130 F CB 1.913 41.040 39.000 0.211 0.000 1.130 130 F HN 0.574 nan 8.300 nan 0.000 0.458 131 T N -0.397 114.609 114.554 0.754 0.000 2.865 131 T HA 0.584 4.930 4.350 -0.008 0.000 0.294 131 T C -0.614 174.362 174.700 0.459 0.000 1.119 131 T CA -1.247 61.240 62.100 0.646 0.000 1.007 131 T CB 2.098 71.175 68.868 0.348 0.000 1.225 131 T HN 0.367 nan 8.240 nan 0.000 0.515 132 K N 0.000 120.457 120.400 0.096 0.000 2.780 132 K HA 0.000 4.315 4.320 -0.008 0.000 0.191 132 K CA 0.000 56.229 56.287 -0.096 0.000 0.838 132 K CB 0.000 32.293 32.500 -0.345 0.000 1.064 132 K HN 0.000 nan 8.250 nan 0.000 0.543