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 1swl_1_A DATA FIRST_RESID 16 DATA SEQUENCE GITGTWYNQL GSTFIVTAGA DGALTGTYES AVGNAESRYV LTGRYDSAPA DATA SEQUENCE TDGSGTALGW TVAWKNNYRN AHSATTWSGQ YVGGAEARIN TQFLLTSGTT DATA SEQUENCE EANAWKSTLV GHDTFTKVK 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 3.956 3.960 -0.007 0.000 0.244 16 G C 0.000 174.788 174.900 -0.186 0.000 0.946 16 G CA 0.000 45.050 45.100 -0.083 0.000 0.502 17 I N 2.514 122.804 120.570 -0.466 0.000 2.439 17 I HA 0.076 4.242 4.170 -0.007 0.000 0.251 17 I C 1.230 177.318 176.117 -0.050 0.000 1.139 17 I CA 0.956 62.053 61.300 -0.339 0.000 1.438 17 I CB -0.181 37.424 38.000 -0.658 0.000 1.085 17 I HN -0.001 nan 8.210 nan 0.000 0.427 18 T N 1.740 116.188 114.554 -0.177 0.000 2.908 18 T HA 0.427 4.773 4.350 -0.007 0.000 0.301 18 T C 0.315 174.918 174.700 -0.162 0.000 1.019 18 T CA 0.766 62.764 62.100 -0.170 0.000 1.152 18 T CB 0.387 69.154 68.868 -0.168 0.000 0.966 18 T HN 0.637 nan 8.240 nan 0.000 0.540 19 G N 2.128 110.792 108.800 -0.227 0.000 2.356 19 G HA2 0.318 4.273 3.960 -0.007 0.000 0.288 19 G HA3 0.318 4.273 3.960 -0.007 0.000 0.288 19 G C -1.011 173.619 174.900 -0.452 0.000 1.302 19 G CA -0.967 43.912 45.100 -0.369 0.000 0.887 19 G HN 0.645 nan 8.290 nan 0.000 0.521 20 T N 0.761 114.987 114.554 -0.547 0.000 2.767 20 T HA 0.608 4.953 4.350 -0.007 0.000 0.284 20 T C -1.115 173.135 174.700 -0.750 0.000 0.973 20 T CA 0.221 61.995 62.100 -0.544 0.000 0.996 20 T CB 0.654 69.271 68.868 -0.417 0.000 0.927 20 T HN 0.432 nan 8.240 nan 0.000 0.456 21 W N 2.246 123.203 121.300 -0.573 0.000 2.761 21 W HA 0.646 5.302 4.660 -0.006 0.000 0.340 21 W C -1.140 175.158 176.519 -0.369 0.000 1.072 21 W CA -0.922 56.243 57.345 -0.299 0.000 1.215 21 W CB 1.184 30.626 29.460 -0.029 0.000 1.420 21 W HN 0.558 nan 8.180 nan 0.000 0.519 22 Y N 2.046 122.634 120.300 0.480 0.000 2.462 22 Y HA 0.329 4.875 4.550 -0.008 0.000 0.346 22 Y C 0.443 176.486 175.900 0.239 0.000 0.976 22 Y CA -1.374 56.909 58.100 0.305 0.000 1.044 22 Y CB 1.219 39.763 38.460 0.140 0.000 1.230 22 Y HN 0.428 nan 8.280 nan 0.000 0.455 23 N N 0.723 119.512 118.700 0.148 0.000 2.448 23 N HA 0.068 4.803 4.740 -0.007 0.000 0.274 23 N C 0.636 176.136 175.510 -0.016 0.000 1.239 23 N CA -0.739 52.191 53.050 -0.200 0.000 0.982 23 N CB 0.423 38.583 38.487 -0.545 0.000 1.199 23 N HN 0.676 nan 8.380 nan 0.000 0.576 24 Q N -0.586 119.184 119.800 -0.051 0.000 2.515 24 Q HA 0.011 4.347 4.340 -0.007 0.000 0.212 24 Q C 0.635 176.639 176.000 0.008 0.000 0.970 24 Q CA 1.088 56.893 55.803 0.003 0.000 0.941 24 Q CB -0.417 28.326 28.738 0.009 0.000 0.998 24 Q HN 0.715 nan 8.270 nan 0.000 0.518 25 L N -0.535 120.693 121.223 0.008 0.000 2.693 25 L HA 0.332 4.667 4.340 -0.007 0.000 0.235 25 L C 0.923 177.816 176.870 0.038 0.000 1.127 25 L CA 0.398 55.251 54.840 0.021 0.000 0.914 25 L CB 0.440 42.513 42.059 0.024 0.000 1.193 25 L HN 0.412 nan 8.230 nan 0.000 0.502 26 G N -0.362 108.474 108.800 0.060 0.000 2.144 26 G HA2 -0.233 3.722 3.960 -0.007 0.000 0.218 26 G HA3 -0.233 3.722 3.960 -0.007 0.000 0.218 26 G C 0.125 175.097 174.900 0.120 0.000 0.988 26 G CA 0.149 45.295 45.100 0.078 0.000 0.659 26 G HN 0.281 nan 8.290 nan 0.000 0.522 27 S N 0.140 115.915 115.700 0.125 0.000 2.646 27 S HA 0.765 5.231 4.470 -0.007 0.000 0.276 27 S C 0.161 174.813 174.600 0.087 0.000 1.222 27 S CA -0.001 58.251 58.200 0.087 0.000 1.014 27 S CB 1.885 65.145 63.200 0.100 0.000 0.991 27 S HN 0.532 nan 8.310 nan 0.000 0.533 28 T N 2.235 116.742 114.554 -0.077 0.000 2.829 28 T HA 0.571 4.917 4.350 -0.007 0.000 0.280 28 T C -1.266 173.266 174.700 -0.279 0.000 0.999 28 T CA -0.390 61.638 62.100 -0.121 0.000 0.983 28 T CB 0.728 69.557 68.868 -0.064 0.000 0.968 28 T HN 0.494 nan 8.240 nan 0.000 0.446 29 F N 3.855 123.590 119.950 -0.358 0.000 2.610 29 F HA 0.583 5.106 4.527 -0.007 0.000 0.355 29 F C -1.498 174.156 175.800 -0.243 0.000 1.140 29 F CA -1.986 55.802 58.000 -0.353 0.000 1.037 29 F CB 0.389 39.151 39.000 -0.396 0.000 1.287 29 F HN 0.472 nan 8.300 nan 0.000 0.457 30 I N 7.400 127.792 120.570 -0.297 0.000 2.307 30 I HA 0.461 4.627 4.170 -0.007 0.000 0.289 30 I C -0.777 175.092 176.117 -0.414 0.000 1.021 30 I CA -0.875 60.221 61.300 -0.340 0.000 1.224 30 I CB 1.330 39.214 38.000 -0.192 0.000 1.376 30 I HN 0.398 nan 8.210 nan 0.000 0.470 31 V N 5.465 125.049 119.914 -0.550 0.000 3.007 31 V HA 0.596 4.712 4.120 -0.007 0.000 0.311 31 V C -0.577 175.311 176.094 -0.344 0.000 1.120 31 V CA -0.055 61.934 62.300 -0.519 0.000 0.980 31 V CB 2.867 34.135 31.823 -0.927 0.000 1.033 31 V HN 0.708 nan 8.190 nan 0.000 0.429 32 T N 4.745 119.146 114.554 -0.256 0.000 2.840 32 T HA 0.678 5.023 4.350 -0.007 0.000 0.287 32 T C -0.353 174.236 174.700 -0.184 0.000 0.991 32 T CA 0.071 62.054 62.100 -0.194 0.000 0.964 32 T CB 1.381 70.174 68.868 -0.125 0.000 0.954 32 T HN 1.109 nan 8.240 nan 0.000 0.438 33 A N 3.002 125.682 122.820 -0.232 0.000 2.316 33 A HA 0.703 5.019 4.320 -0.007 0.000 0.311 33 A C 0.889 178.455 177.584 -0.030 0.000 1.339 33 A CA -0.536 51.345 52.037 -0.259 0.000 0.960 33 A CB -0.128 18.458 19.000 -0.690 0.000 1.152 33 A HN 0.929 nan 8.150 nan 0.000 0.547 34 G N 0.453 109.314 108.800 0.103 0.000 2.580 34 G HA2 0.468 4.424 3.960 -0.007 0.000 0.278 34 G HA3 0.468 4.424 3.960 -0.007 0.000 0.278 34 G C 0.971 175.975 174.900 0.173 0.000 1.212 34 G CA 0.074 45.236 45.100 0.103 0.000 0.939 34 G HN 1.207 nan 8.290 nan 0.000 0.513 35 A N -0.438 122.435 122.820 0.087 0.000 2.167 35 A HA 0.091 4.407 4.320 -0.007 0.000 0.214 35 A C 1.570 179.160 177.584 0.010 0.000 1.151 35 A CA 1.492 53.565 52.037 0.060 0.000 0.735 35 A CB -0.101 18.919 19.000 0.032 0.000 0.802 35 A HN 0.578 nan 8.150 nan 0.000 0.467 36 D N -1.743 118.664 120.400 0.012 0.000 2.319 36 D HA 0.249 4.884 4.640 -0.007 0.000 0.230 36 D C 1.133 177.387 176.300 -0.076 0.000 1.094 36 D CA 0.663 54.648 54.000 -0.025 0.000 0.856 36 D CB -0.588 40.209 40.800 -0.005 0.000 0.915 36 D HN 0.609 nan 8.370 nan 0.000 0.517 37 G N -0.339 108.373 108.800 -0.147 0.000 2.159 37 G HA2 -0.167 3.789 3.960 -0.007 0.000 0.256 37 G HA3 -0.167 3.789 3.960 -0.007 0.000 0.256 37 G C 0.463 175.367 174.900 0.007 0.000 0.977 37 G CA 0.111 44.990 45.100 -0.368 0.000 0.652 37 G HN 0.815 nan 8.290 nan 0.000 0.531 38 A N -0.499 122.401 122.820 0.133 0.000 2.302 38 A HA 0.818 5.133 4.320 -0.007 0.000 0.285 38 A C -0.350 177.360 177.584 0.211 0.000 1.105 38 A CA -0.154 51.976 52.037 0.154 0.000 0.816 38 A CB 1.062 20.110 19.000 0.080 0.000 1.067 38 A HN 0.950 nan 8.150 nan 0.000 0.489 39 L N 1.776 123.081 121.223 0.137 0.000 2.372 39 L HA 0.603 4.939 4.340 -0.007 0.000 0.274 39 L C 0.239 177.114 176.870 0.008 0.000 0.988 39 L CA 0.337 55.202 54.840 0.042 0.000 0.833 39 L CB 1.752 43.853 42.059 0.070 0.000 1.236 39 L HN 0.929 nan 8.230 nan 0.000 0.410 40 T N 0.314 114.840 114.554 -0.046 0.000 2.900 40 T HA 1.004 5.350 4.350 -0.007 0.000 0.295 40 T C -0.177 174.472 174.700 -0.084 0.000 1.044 40 T CA -0.191 61.887 62.100 -0.038 0.000 0.995 40 T CB 2.323 71.179 68.868 -0.019 0.000 1.072 40 T HN 0.890 nan 8.240 nan 0.000 0.473 41 G N 0.230 108.998 108.800 -0.053 0.000 2.356 41 G HA2 0.527 4.483 3.960 -0.007 0.000 0.281 41 G HA3 0.527 4.483 3.960 -0.007 0.000 0.281 41 G C -1.372 173.527 174.900 -0.001 0.000 1.246 41 G CA -0.410 44.649 45.100 -0.069 0.000 0.889 41 G HN 0.900 nan 8.290 nan 0.000 0.486 42 T N -0.349 114.213 114.554 0.015 0.000 2.952 42 T HA 0.602 4.948 4.350 -0.007 0.000 0.305 42 T C -2.077 172.726 174.700 0.171 0.000 1.064 42 T CA -0.233 61.921 62.100 0.090 0.000 1.008 42 T CB 1.461 70.353 68.868 0.039 0.000 1.078 42 T HN 0.590 nan 8.240 nan 0.000 0.459 43 Y N 2.219 122.600 120.300 0.135 0.000 2.409 43 Y HA 0.601 5.146 4.550 -0.008 0.000 0.343 43 Y C -0.242 175.852 175.900 0.323 0.000 0.973 43 Y CA -0.811 57.408 58.100 0.198 0.000 1.064 43 Y CB 1.474 40.023 38.460 0.147 0.000 1.207 43 Y HN 0.617 nan 8.280 nan 0.000 0.452 44 E N 3.769 123.990 120.200 0.036 0.000 2.185 44 E HA 0.390 4.735 4.350 -0.007 0.000 0.261 44 E C -1.460 175.242 176.600 0.169 0.000 0.879 44 E CA -0.517 56.010 56.400 0.212 0.000 0.756 44 E CB 1.316 31.078 29.700 0.104 0.000 1.152 44 E HN 0.533 nan 8.360 nan 0.000 0.416 45 S N 2.624 118.579 115.700 0.425 0.000 2.541 45 S HA 0.550 5.016 4.470 -0.007 0.000 0.283 45 S C 0.516 175.212 174.600 0.161 0.000 1.196 45 S CA 0.074 58.479 58.200 0.342 0.000 1.062 45 S CB 1.389 64.758 63.200 0.282 0.000 1.009 45 S HN 0.667 nan 8.310 nan 0.000 0.502 46 A N 3.419 126.306 122.820 0.111 0.000 2.147 46 A HA 0.391 4.707 4.320 -0.007 0.000 0.211 46 A C 0.621 178.218 177.584 0.022 0.000 1.160 46 A CA 0.528 52.602 52.037 0.060 0.000 0.781 46 A CB -0.208 18.826 19.000 0.057 0.000 0.842 46 A HN 0.991 nan 8.150 nan 0.000 0.475 47 V N -4.648 115.266 119.914 0.000 0.000 3.046 47 V HA 0.903 5.018 4.120 -0.007 0.000 0.316 47 V C 0.394 176.408 176.094 -0.132 0.000 1.104 47 V CA -0.390 61.879 62.300 -0.051 0.000 1.006 47 V CB 0.618 32.413 31.823 -0.047 0.000 1.058 47 V HN 1.807 nan 8.190 nan 0.000 0.440 48 G N 1.543 110.258 108.800 -0.142 0.000 2.698 48 G HA2 -0.247 3.709 3.960 -0.007 0.000 0.225 48 G HA3 -0.247 3.709 3.960 -0.007 0.000 0.225 48 G C -0.246 174.551 174.900 -0.172 0.000 1.345 48 G CA 0.125 45.100 45.100 -0.208 0.000 0.871 48 G HN 1.551 nan 8.290 nan 0.000 0.540 49 N N 1.014 119.592 118.700 -0.202 0.000 2.739 49 N HA 0.514 5.250 4.740 -0.007 0.000 0.266 49 N C 0.095 175.553 175.510 -0.086 0.000 1.168 49 N CA 0.475 53.453 53.050 -0.119 0.000 1.055 49 N CB -0.393 38.031 38.487 -0.104 0.000 1.393 49 N HN 1.334 nan 8.380 nan 0.000 0.514 50 A N 2.583 125.399 122.820 -0.006 0.000 2.597 50 A HA 0.468 4.784 4.320 -0.007 0.000 0.292 50 A C -1.597 176.103 177.584 0.193 0.000 1.057 50 A CA -0.856 51.287 52.037 0.176 0.000 0.674 50 A CB 1.402 20.451 19.000 0.083 0.000 1.278 50 A HN 0.619 nan 8.150 nan 0.000 0.416 51 E N 0.633 121.001 120.200 0.280 0.000 2.381 51 E HA 0.615 4.961 4.350 -0.007 0.000 0.286 51 E C -0.177 176.420 176.600 -0.005 0.000 0.960 51 E CA 0.065 56.513 56.400 0.080 0.000 0.793 51 E CB 1.421 31.095 29.700 -0.044 0.000 1.225 51 E HN 2.191 nan 8.360 nan 0.000 0.420 52 S N 1.019 116.680 115.700 -0.065 0.000 3.514 52 S HA -0.205 4.260 4.470 -0.007 0.000 0.634 52 S C -0.552 174.063 174.600 0.025 0.000 2.489 52 S CA 0.681 58.824 58.200 -0.095 0.000 2.771 52 S CB -0.326 62.718 63.200 -0.259 0.000 0.328 52 S HN 0.727 nan 8.310 nan 0.000 1.714 53 R N 0.047 120.537 120.500 -0.016 0.000 2.540 53 R HA 0.625 4.961 4.340 -0.007 0.000 0.287 53 R C -1.257 174.987 176.300 -0.094 0.000 0.980 53 R CA -0.299 55.838 56.100 0.062 0.000 0.966 53 R CB 0.858 31.196 30.300 0.064 0.000 1.106 53 R HN 0.482 nan 8.270 nan 0.000 0.480 54 Y N -0.127 120.293 120.300 0.199 0.000 2.499 54 Y HA 0.294 4.840 4.550 -0.006 0.000 0.347 54 Y C 0.091 176.034 175.900 0.071 0.000 0.987 54 Y CA -1.056 57.120 58.100 0.127 0.000 1.044 54 Y CB 1.539 40.050 38.460 0.085 0.000 1.245 54 Y HN 0.173 nan 8.280 nan 0.000 0.461 55 V N 4.441 124.460 119.914 0.176 0.000 2.715 55 V HA 0.239 4.354 4.120 -0.007 0.000 0.299 55 V C -0.188 175.950 176.094 0.074 0.000 1.054 55 V CA -0.270 62.088 62.300 0.098 0.000 1.077 55 V CB 0.509 32.369 31.823 0.063 0.000 0.972 55 V HN 0.584 nan 8.190 nan 0.000 0.484 56 L N 2.946 124.211 121.223 0.071 0.000 2.341 56 L HA 1.027 5.363 4.340 -0.007 0.000 0.267 56 L C -0.418 176.495 176.870 0.072 0.000 1.009 56 L CA -0.189 54.698 54.840 0.079 0.000 0.819 56 L CB 2.274 44.389 42.059 0.092 0.000 1.323 56 L HN 0.549 nan 8.230 nan 0.000 0.425 57 T N 0.040 114.663 114.554 0.114 0.000 2.894 57 T HA 0.893 5.239 4.350 -0.007 0.000 0.309 57 T C -0.569 174.237 174.700 0.177 0.000 1.208 57 T CA 0.128 62.292 62.100 0.108 0.000 1.016 57 T CB 1.546 70.456 68.868 0.070 0.000 1.192 57 T HN 1.364 nan 8.240 nan 0.000 0.491 58 G N 2.243 111.143 108.800 0.168 0.000 2.570 58 G HA2 0.683 4.638 3.960 -0.007 0.000 0.310 58 G HA3 0.683 4.638 3.960 -0.007 0.000 0.310 58 G C -1.972 173.035 174.900 0.177 0.000 1.266 58 G CA -0.760 44.466 45.100 0.209 0.000 0.825 58 G HN 0.729 nan 8.290 nan 0.000 0.483 59 R N -1.105 119.516 120.500 0.201 0.000 2.808 59 R HA 0.641 4.977 4.340 -0.007 0.000 0.272 59 R C -1.590 174.873 176.300 0.272 0.000 0.995 59 R CA -0.682 55.530 56.100 0.186 0.000 0.917 59 R CB 1.875 32.231 30.300 0.093 0.000 1.217 59 R HN 0.914 nan 8.270 nan 0.000 0.471 60 Y N -2.307 118.022 120.300 0.048 0.000 2.625 60 Y HA 0.398 4.943 4.550 -0.008 0.000 0.338 60 Y C -0.978 174.942 175.900 0.034 0.000 1.123 60 Y CA -1.560 56.568 58.100 0.047 0.000 1.046 60 Y CB 1.007 39.483 38.460 0.027 0.000 1.299 60 Y HN 0.430 nan 8.280 nan 0.000 0.464 61 D N 1.442 121.826 120.400 -0.027 0.000 2.342 61 D HA 0.117 4.753 4.640 -0.007 0.000 0.260 61 D C 0.774 176.927 176.300 -0.245 0.000 1.278 61 D CA 0.634 54.564 54.000 -0.117 0.000 0.910 61 D CB 0.969 41.784 40.800 0.026 0.000 1.079 61 D HN 0.700 nan 8.370 nan 0.000 0.496 62 S N 2.356 117.799 115.700 -0.429 0.000 2.603 62 S HA 0.240 4.706 4.470 -0.007 0.000 0.220 62 S C 0.716 175.269 174.600 -0.079 0.000 0.967 62 S CA -0.085 57.904 58.200 -0.351 0.000 0.920 62 S CB 0.291 63.255 63.200 -0.393 0.000 0.773 62 S HN 0.469 nan 8.310 nan 0.000 0.529 63 A N 2.454 125.245 122.820 -0.048 0.000 3.156 63 A HA 0.605 4.921 4.320 -0.007 0.000 0.311 63 A C -2.779 174.818 177.584 0.022 0.000 1.129 63 A CA -1.163 50.875 52.037 0.002 0.000 0.809 63 A CB 0.569 19.563 19.000 -0.010 0.000 1.257 63 A HN 0.365 nan 8.150 nan 0.000 0.491 64 P HA 0.503 nan 4.420 nan 0.000 0.276 64 P C 0.378 177.710 177.300 0.054 0.000 1.252 64 P CA -0.135 63.003 63.100 0.063 0.000 0.802 64 P CB 0.927 32.689 31.700 0.104 0.000 1.035 65 A N 0.808 123.658 122.820 0.050 0.000 2.587 65 A HA 0.038 4.354 4.320 -0.007 0.000 0.233 65 A C 1.526 179.138 177.584 0.047 0.000 1.049 65 A CA 0.705 52.767 52.037 0.042 0.000 0.754 65 A CB -0.807 18.217 19.000 0.039 0.000 0.977 65 A HN 0.631 nan 8.150 nan 0.000 0.509 66 T N 0.047 114.624 114.554 0.039 0.000 3.081 66 T HA -0.007 4.338 4.350 -0.007 0.000 0.255 66 T C 0.757 175.478 174.700 0.036 0.000 1.113 66 T CA 1.060 63.183 62.100 0.038 0.000 1.082 66 T CB -0.575 68.312 68.868 0.032 0.000 0.939 66 T HN 0.877 nan 8.240 nan 0.000 0.506 67 D N 0.059 120.479 120.400 0.033 0.000 2.841 67 D HA 0.329 4.965 4.640 -0.007 0.000 0.244 67 D C 1.330 177.648 176.300 0.031 0.000 1.228 67 D CA 0.399 54.416 54.000 0.029 0.000 0.872 67 D CB -1.001 39.814 40.800 0.025 0.000 1.082 67 D HN 0.267 nan 8.370 nan 0.000 0.457 68 G N -0.666 108.155 108.800 0.035 0.000 2.189 68 G HA2 -0.331 3.625 3.960 -0.007 0.000 0.267 68 G HA3 -0.331 3.625 3.960 -0.007 0.000 0.267 68 G C 0.508 175.430 174.900 0.035 0.000 0.975 68 G CA 0.450 45.570 45.100 0.033 0.000 0.644 68 G HN 0.497 nan 8.290 nan 0.000 0.537 69 S N -0.101 115.624 115.700 0.042 0.000 2.632 69 S HA 0.645 5.110 4.470 -0.007 0.000 0.267 69 S C 1.053 175.689 174.600 0.061 0.000 1.276 69 S CA -0.006 58.221 58.200 0.046 0.000 0.998 69 S CB 1.488 64.715 63.200 0.046 0.000 0.953 69 S HN 1.150 nan 8.310 nan 0.000 0.547 70 G N 0.081 108.920 108.800 0.065 0.000 2.535 70 G HA2 0.469 4.424 3.960 -0.007 0.000 0.303 70 G HA3 0.469 4.424 3.960 -0.007 0.000 0.303 70 G C -0.846 174.134 174.900 0.133 0.000 1.237 70 G CA -0.555 44.601 45.100 0.093 0.000 0.986 70 G HN 0.559 nan 8.290 nan 0.000 0.494 71 T N 1.041 115.716 114.554 0.201 0.000 2.762 71 T HA 0.527 4.872 4.350 -0.007 0.000 0.303 71 T C 0.626 175.451 174.700 0.209 0.000 0.977 71 T CA -0.022 62.214 62.100 0.227 0.000 0.961 71 T CB 0.792 69.854 68.868 0.323 0.000 0.944 71 T HN 0.788 nan 8.240 nan 0.000 0.481 72 A N 4.919 127.835 122.820 0.160 0.000 2.477 72 A HA 0.671 4.986 4.320 -0.007 0.000 0.246 72 A C 0.222 177.917 177.584 0.184 0.000 1.078 72 A CA -0.419 51.706 52.037 0.145 0.000 0.770 72 A CB -0.049 19.011 19.000 0.100 0.000 1.011 72 A HN 0.927 nan 8.150 nan 0.000 0.494 73 L N -0.421 120.916 121.223 0.190 0.000 2.600 73 L HA 1.040 5.375 4.340 -0.007 0.000 0.257 73 L C -0.277 176.720 176.870 0.212 0.000 1.048 73 L CA -0.495 54.488 54.840 0.238 0.000 0.869 73 L CB 1.649 43.875 42.059 0.278 0.000 1.482 73 L HN 1.045 nan 8.230 nan 0.000 0.408 74 G N -0.338 108.618 108.800 0.261 0.000 2.646 74 G HA2 0.684 4.639 3.960 -0.007 0.000 0.291 74 G HA3 0.684 4.639 3.960 -0.007 0.000 0.291 74 G C -2.494 172.628 174.900 0.370 0.000 1.445 74 G CA -0.248 44.964 45.100 0.188 0.000 0.814 74 G HN 1.241 nan 8.290 nan 0.000 0.495 75 W N -0.737 120.603 121.300 0.065 0.000 3.005 75 W HA 0.782 5.438 4.660 -0.006 0.000 0.343 75 W C -1.167 175.408 176.519 0.094 0.000 1.243 75 W CA -1.177 56.195 57.345 0.045 0.000 1.186 75 W CB 0.943 30.390 29.460 -0.021 0.000 1.453 75 W HN 0.630 nan 8.180 nan 0.000 0.575 76 T N 1.675 116.376 114.554 0.245 0.000 2.893 76 T HA 0.643 4.989 4.350 -0.007 0.000 0.293 76 T C -1.499 173.261 174.700 0.099 0.000 1.027 76 T CA -0.688 61.469 62.100 0.095 0.000 0.988 76 T CB 1.910 70.790 68.868 0.020 0.000 1.043 76 T HN 0.470 nan 8.240 nan 0.000 0.461 77 V N 1.948 121.805 119.914 -0.095 0.000 2.483 77 V HA 0.733 4.849 4.120 -0.007 0.000 0.297 77 V C -0.114 175.608 176.094 -0.620 0.000 1.027 77 V CA -0.999 61.050 62.300 -0.418 0.000 0.855 77 V CB 1.595 32.903 31.823 -0.859 0.000 0.995 77 V HN 1.123 nan 8.190 nan 0.000 0.424 78 A N 4.087 126.656 122.820 -0.418 0.000 2.276 78 A HA 0.554 4.869 4.320 -0.007 0.000 0.300 78 A C -0.543 176.852 177.584 -0.315 0.000 1.235 78 A CA -0.394 51.465 52.037 -0.296 0.000 0.867 78 A CB 0.143 19.097 19.000 -0.076 0.000 1.137 78 A HN 0.935 nan 8.150 nan 0.000 0.527 79 W N 2.772 124.023 121.300 -0.081 0.000 1.564 79 W HA 0.313 4.968 4.660 -0.009 0.000 0.448 79 W C 0.770 177.366 176.519 0.128 0.000 0.601 79 W CA 0.011 57.214 57.345 -0.236 0.000 2.326 79 W CB 0.126 29.387 29.460 -0.331 0.000 1.355 79 W HN 0.573 nan 8.180 nan 0.000 0.382 80 K N 2.847 123.497 120.400 0.417 0.000 2.376 80 K HA 0.234 4.549 4.320 -0.007 0.000 0.257 80 K C -0.271 176.541 176.600 0.352 0.000 0.939 80 K CA -0.464 56.032 56.287 0.349 0.000 0.809 80 K CB 0.764 33.374 32.500 0.183 0.000 1.121 80 K HN 0.193 nan 8.250 nan 0.000 0.425 81 N N 1.602 120.428 118.700 0.210 0.000 3.479 81 N HA 0.131 4.866 4.740 -0.007 0.000 0.336 81 N C -0.223 175.255 175.510 -0.052 0.000 1.623 81 N CA -0.672 52.372 53.050 -0.010 0.000 0.759 81 N CB 0.012 38.324 38.487 -0.292 0.000 2.016 81 N HN 0.499 nan 8.380 nan 0.000 0.637 82 N N -1.786 116.801 118.700 -0.188 0.000 2.494 82 N HA 0.058 4.794 4.740 -0.007 0.000 0.182 82 N C 0.243 175.523 175.510 -0.383 0.000 1.076 82 N CA 0.689 53.554 53.050 -0.308 0.000 0.908 82 N CB -0.095 38.141 38.487 -0.419 0.000 0.967 82 N HN 0.366 nan 8.380 nan 0.000 0.449 83 Y N 0.450 120.731 120.300 -0.032 0.000 2.479 83 Y HA 0.247 4.793 4.550 -0.008 0.000 0.283 83 Y C 0.920 176.832 175.900 0.021 0.000 1.109 83 Y CA 0.116 58.211 58.100 -0.009 0.000 1.239 83 Y CB 0.397 38.845 38.460 -0.020 0.000 1.108 83 Y HN -0.048 nan 8.280 nan 0.000 0.548 84 R N -0.837 119.776 120.500 0.190 0.000 2.741 84 R HA 0.349 4.685 4.340 -0.007 0.000 0.274 84 R C -1.911 174.473 176.300 0.139 0.000 1.029 84 R CA -0.899 55.286 56.100 0.142 0.000 0.880 84 R CB 0.950 31.339 30.300 0.149 0.000 1.264 84 R HN -0.114 nan 8.270 nan 0.000 0.465 85 N N -0.395 118.319 118.700 0.023 0.000 2.549 85 N HA 0.355 5.091 4.740 -0.007 0.000 0.281 85 N C -0.593 174.755 175.510 -0.271 0.000 1.084 85 N CA -0.074 52.915 53.050 -0.102 0.000 0.862 85 N CB 2.074 40.420 38.487 -0.235 0.000 1.333 85 N HN 0.714 nan 8.380 nan 0.000 0.523 86 A N 2.143 124.918 122.820 -0.075 0.000 2.238 86 A HA 0.094 4.410 4.320 -0.007 0.000 0.208 86 A C 0.045 177.636 177.584 0.012 0.000 1.177 86 A CA 0.246 52.245 52.037 -0.063 0.000 0.804 86 A CB -0.503 18.482 19.000 -0.025 0.000 0.823 86 A HN 0.792 nan 8.150 nan 0.000 0.482 87 H N 0.128 119.261 119.070 0.104 0.000 2.748 87 H HA -0.142 4.410 4.556 -0.008 0.000 0.322 87 H C 0.011 175.380 175.328 0.068 0.000 1.208 87 H CA 0.622 56.714 56.048 0.072 0.000 1.151 87 H CB -2.196 27.591 29.762 0.043 0.000 1.505 87 H HN 0.790 nan 8.280 nan 0.000 0.429 88 S N -2.209 113.619 115.700 0.213 0.000 2.615 88 S HA 0.918 5.383 4.470 -0.007 0.000 0.268 88 S C -0.712 174.033 174.600 0.242 0.000 1.146 88 S CA -0.579 57.734 58.200 0.187 0.000 0.818 88 S CB 2.631 65.925 63.200 0.156 0.000 1.111 88 S HN 0.974 nan 8.310 nan 0.000 0.465 89 A N 0.238 123.161 122.820 0.171 0.000 2.572 89 A HA 0.895 5.211 4.320 -0.007 0.000 0.295 89 A C -0.843 176.760 177.584 0.032 0.000 1.072 89 A CA -0.734 51.322 52.037 0.031 0.000 0.691 89 A CB 1.789 20.759 19.000 -0.051 0.000 1.291 89 A HN 0.841 nan 8.150 nan 0.000 0.404 90 T N 1.696 116.198 114.554 -0.086 0.000 2.861 90 T HA 0.702 5.048 4.350 -0.007 0.000 0.287 90 T C -0.354 174.112 174.700 -0.390 0.000 1.003 90 T CA -0.028 61.906 62.100 -0.277 0.000 0.977 90 T CB 1.442 70.035 68.868 -0.458 0.000 0.996 90 T HN 1.098 nan 8.240 nan 0.000 0.448 91 T N 0.525 114.835 114.554 -0.406 0.000 2.807 91 T HA 0.618 4.964 4.350 -0.007 0.000 0.279 91 T C -0.819 173.592 174.700 -0.482 0.000 0.993 91 T CA -0.845 61.056 62.100 -0.331 0.000 0.970 91 T CB 1.031 69.789 68.868 -0.184 0.000 0.950 91 T HN 0.516 nan 8.240 nan 0.000 0.441 92 W N 1.742 122.593 121.300 -0.749 0.000 2.469 92 W HA 0.597 5.252 4.660 -0.008 0.000 0.320 92 W C 0.177 176.321 176.519 -0.625 0.000 1.086 92 W CA -0.854 56.008 57.345 -0.805 0.000 1.211 92 W CB 2.142 30.655 29.460 -1.579 0.000 1.298 92 W HN 0.711 nan 8.180 nan 0.000 0.525 93 S N 1.608 117.235 115.700 -0.122 0.000 2.557 93 S HA 0.858 5.324 4.470 -0.007 0.000 0.291 93 S C -0.244 174.374 174.600 0.030 0.000 1.116 93 S CA -0.041 58.130 58.200 -0.049 0.000 0.992 93 S CB 1.405 64.583 63.200 -0.036 0.000 1.028 93 S HN 0.771 nan 8.310 nan 0.000 0.484 94 G N 2.711 111.556 108.800 0.075 0.000 2.435 94 G HA2 0.539 4.494 3.960 -0.007 0.000 0.296 94 G HA3 0.539 4.494 3.960 -0.007 0.000 0.296 94 G C -2.208 172.775 174.900 0.139 0.000 1.240 94 G CA -0.685 44.485 45.100 0.117 0.000 0.872 94 G HN 0.874 nan 8.290 nan 0.000 0.480 95 Q N -1.229 118.661 119.800 0.150 0.000 2.379 95 Q HA 0.614 4.949 4.340 -0.007 0.000 0.278 95 Q C -1.824 174.283 176.000 0.180 0.000 1.068 95 Q CA -1.070 54.830 55.803 0.161 0.000 0.816 95 Q CB 2.764 31.576 28.738 0.125 0.000 1.387 95 Q HN 0.744 nan 8.270 nan 0.000 0.413 96 Y N 1.381 121.718 120.300 0.061 0.000 2.308 96 Y HA 0.537 5.083 4.550 -0.007 0.000 0.329 96 Y C -1.334 174.612 175.900 0.078 0.000 1.111 96 Y CA -0.581 57.539 58.100 0.034 0.000 1.179 96 Y CB 1.330 39.788 38.460 -0.003 0.000 1.201 96 Y HN 0.487 nan 8.280 nan 0.000 0.483 97 V N 6.635 126.253 119.914 -0.494 0.000 2.376 97 V HA 0.476 4.591 4.120 -0.007 0.000 0.287 97 V C 0.408 176.102 176.094 -0.667 0.000 1.015 97 V CA -0.606 61.452 62.300 -0.403 0.000 0.834 97 V CB 1.112 32.852 31.823 -0.139 0.000 1.001 97 V HN 1.058 nan 8.190 nan 0.000 0.428 98 G N 2.699 111.151 108.800 -0.580 0.000 2.370 98 G HA2 0.670 4.626 3.960 -0.007 0.000 0.272 98 G HA3 0.670 4.626 3.960 -0.007 0.000 0.272 98 G C 0.152 174.994 174.900 -0.095 0.000 1.208 98 G CA 0.427 45.348 45.100 -0.298 0.000 0.856 98 G HN 1.179 nan 8.290 nan 0.000 0.500 99 G N -0.282 108.498 108.800 -0.033 0.000 2.490 99 G HA2 0.606 4.561 3.960 -0.007 0.000 0.308 99 G HA3 0.606 4.561 3.960 -0.007 0.000 0.308 99 G C 0.839 175.751 174.900 0.019 0.000 1.286 99 G CA 0.227 45.326 45.100 -0.002 0.000 0.825 99 G HN 1.129 nan 8.290 nan 0.000 0.479 100 A N -0.671 122.161 122.820 0.020 0.000 1.917 100 A HA 0.106 4.421 4.320 -0.007 0.000 0.219 100 A C 0.979 178.581 177.584 0.030 0.000 1.182 100 A CA 2.061 54.112 52.037 0.023 0.000 0.633 100 A CB -0.502 18.510 19.000 0.020 0.000 0.819 100 A HN 0.605 nan 8.150 nan 0.000 0.448 101 E N 0.170 120.392 120.200 0.036 0.000 2.376 101 E HA 0.543 4.889 4.350 -0.007 0.000 0.236 101 E C -0.564 176.083 176.600 0.078 0.000 0.962 101 E CA -0.393 56.041 56.400 0.057 0.000 0.768 101 E CB 0.907 30.643 29.700 0.060 0.000 1.236 101 E HN 0.415 nan 8.360 nan 0.000 0.431 102 A N 3.972 126.849 122.820 0.095 0.000 2.566 102 A HA 0.185 4.500 4.320 -0.007 0.000 0.245 102 A C 0.380 178.141 177.584 0.295 0.000 1.056 102 A CA 0.280 52.402 52.037 0.142 0.000 0.757 102 A CB -0.061 19.078 19.000 0.230 0.000 0.979 102 A HN 0.771 nan 8.150 nan 0.000 0.508 103 R N 1.506 122.116 120.500 0.183 0.000 2.668 103 R HA 0.711 5.047 4.340 -0.007 0.000 0.272 103 R C -1.753 174.636 176.300 0.148 0.000 1.019 103 R CA -0.798 55.480 56.100 0.297 0.000 0.894 103 R CB 1.141 31.574 30.300 0.222 0.000 1.228 103 R HN 0.404 nan 8.270 nan 0.000 0.460 104 I N 2.821 123.492 120.570 0.167 0.000 2.328 104 I HA 0.303 4.469 4.170 -0.007 0.000 0.287 104 I C -0.590 175.696 176.117 0.281 0.000 1.012 104 I CA -0.987 60.380 61.300 0.111 0.000 1.195 104 I CB 1.588 39.498 38.000 -0.151 0.000 1.350 104 I HN 0.528 nan 8.210 nan 0.000 0.464 105 N N 5.245 124.079 118.700 0.223 0.000 2.419 105 N HA 0.437 5.173 4.740 -0.007 0.000 0.277 105 N C -0.290 175.372 175.510 0.253 0.000 1.006 105 N CA -0.165 53.028 53.050 0.238 0.000 0.923 105 N CB 2.128 40.709 38.487 0.157 0.000 1.140 105 N HN 0.644 nan 8.380 nan 0.000 0.488 106 T N -1.065 113.683 114.554 0.323 0.000 2.887 106 T HA 0.485 4.830 4.350 -0.007 0.000 0.292 106 T C -0.594 174.267 174.700 0.268 0.000 1.087 106 T CA -0.861 61.417 62.100 0.298 0.000 1.009 106 T CB 2.234 71.354 68.868 0.420 0.000 1.203 106 T HN 0.263 nan 8.240 nan 0.000 0.518 107 Q N 0.412 120.311 119.800 0.165 0.000 2.387 107 Q HA 0.666 5.001 4.340 -0.007 0.000 0.273 107 Q C -1.427 174.578 176.000 0.009 0.000 1.089 107 Q CA -0.918 54.929 55.803 0.074 0.000 0.824 107 Q CB 2.496 31.227 28.738 -0.011 0.000 1.367 107 Q HN 0.777 nan 8.270 nan 0.000 0.443 108 F N -0.651 119.175 119.950 -0.207 0.000 2.577 108 F HA 0.742 5.268 4.527 -0.003 0.000 0.318 108 F C -1.733 173.867 175.800 -0.333 0.000 1.065 108 F CA -1.214 56.513 58.000 -0.456 0.000 0.929 108 F CB 1.120 39.606 39.000 -0.856 0.000 1.237 108 F HN 0.300 nan 8.300 nan 0.000 0.468 109 L N 3.965 125.118 121.223 -0.117 0.000 2.376 109 L HA 0.528 4.863 4.340 -0.007 0.000 0.275 109 L C -1.431 175.408 176.870 -0.051 0.000 0.987 109 L CA -1.038 53.741 54.840 -0.102 0.000 0.828 109 L CB 1.949 43.938 42.059 -0.117 0.000 1.249 109 L HN 0.747 nan 8.230 nan 0.000 0.409 110 L N 3.275 124.511 121.223 0.022 0.000 2.316 110 L HA 0.586 4.922 4.340 -0.007 0.000 0.280 110 L C -0.496 176.363 176.870 -0.018 0.000 1.006 110 L CA 0.303 55.142 54.840 -0.001 0.000 0.836 110 L CB 1.686 43.765 42.059 0.033 0.000 1.221 110 L HN 0.429 nan 8.230 nan 0.000 0.418 111 T N 3.181 117.724 114.554 -0.018 0.000 2.771 111 T HA 0.538 4.884 4.350 -0.007 0.000 0.281 111 T C -0.129 174.573 174.700 0.004 0.000 0.982 111 T CA -0.379 61.709 62.100 -0.021 0.000 0.978 111 T CB 1.154 70.006 68.868 -0.026 0.000 0.930 111 T HN 0.652 nan 8.240 nan 0.000 0.447 112 S N 1.754 117.446 115.700 -0.014 0.000 2.489 112 S HA 0.603 5.069 4.470 -0.007 0.000 0.291 112 S C 0.795 175.392 174.600 -0.005 0.000 1.151 112 S CA -0.852 57.349 58.200 0.002 0.000 1.082 112 S CB 1.252 64.439 63.200 -0.022 0.000 1.019 112 S HN 0.915 nan 8.310 nan 0.000 0.492 113 G N 2.381 111.193 108.800 0.019 0.000 2.340 113 G HA2 0.421 4.376 3.960 -0.007 0.000 0.245 113 G HA3 0.421 4.376 3.960 -0.007 0.000 0.245 113 G C 0.150 175.032 174.900 -0.030 0.000 1.294 113 G CA -0.131 44.963 45.100 -0.010 0.000 0.896 113 G HN 0.692 nan 8.290 nan 0.000 0.522 114 T N -0.929 113.600 114.554 -0.042 0.000 2.901 114 T HA 0.734 5.079 4.350 -0.007 0.000 0.293 114 T C 0.517 175.196 174.700 -0.035 0.000 1.084 114 T CA -0.148 61.923 62.100 -0.049 0.000 1.008 114 T CB 1.563 70.386 68.868 -0.075 0.000 1.170 114 T HN 0.800 nan 8.240 nan 0.000 0.509 115 T N -0.562 113.977 114.554 -0.026 0.000 2.754 115 T HA 0.317 4.663 4.350 -0.007 0.000 0.286 115 T C 1.172 175.875 174.700 0.004 0.000 0.997 115 T CA -0.571 61.524 62.100 -0.009 0.000 0.982 115 T CB 0.354 69.222 68.868 0.000 0.000 1.027 115 T HN 0.669 nan 8.240 nan 0.000 0.529 116 E N 0.512 120.723 120.200 0.017 0.000 2.118 116 E HA -0.169 4.176 4.350 -0.007 0.000 0.195 116 E C 2.501 179.142 176.600 0.069 0.000 0.992 116 E CA 1.364 57.785 56.400 0.035 0.000 0.804 116 E CB -0.692 29.026 29.700 0.030 0.000 0.741 116 E HN 0.808 nan 8.360 nan 0.000 0.458 117 A N 2.130 124.993 122.820 0.071 0.000 1.917 117 A HA -0.185 4.131 4.320 -0.007 0.000 0.219 117 A C 1.626 179.336 177.584 0.210 0.000 1.182 117 A CA 1.566 53.675 52.037 0.119 0.000 0.633 117 A CB -0.249 18.806 19.000 0.092 0.000 0.819 117 A HN 0.139 nan 8.150 nan 0.000 0.448 118 N N -0.584 118.173 118.700 0.096 0.000 2.238 118 N HA 0.324 5.060 4.740 -0.007 0.000 0.222 118 N C 1.086 176.466 175.510 -0.215 0.000 1.133 118 N CA 0.684 53.700 53.050 -0.057 0.000 0.854 118 N CB 0.216 38.615 38.487 -0.145 0.000 1.041 118 N HN 0.430 nan 8.380 nan 0.000 0.510 119 A N 0.992 123.798 122.820 -0.023 0.000 2.070 119 A HA -0.127 4.189 4.320 -0.007 0.000 0.220 119 A C 1.801 179.363 177.584 -0.038 0.000 1.159 119 A CA 0.668 52.683 52.037 -0.037 0.000 0.656 119 A CB -0.874 18.142 19.000 0.027 0.000 0.800 119 A HN 0.643 nan 8.150 nan 0.000 0.453 120 W N 0.885 122.178 121.300 -0.012 0.000 2.525 120 W HA -0.046 4.608 4.660 -0.010 0.000 0.259 120 W C 0.462 176.972 176.519 -0.015 0.000 1.253 120 W CA 1.111 58.447 57.345 -0.014 0.000 1.262 120 W CB -0.409 29.043 29.460 -0.013 0.000 1.122 120 W HN 0.488 nan 8.180 nan 0.000 0.607 121 K N 0.708 120.606 120.400 -0.835 0.000 2.758 121 K HA 0.249 4.565 4.320 -0.007 0.000 0.208 121 K C 0.994 177.335 176.600 -0.432 0.000 1.091 121 K CA 0.459 56.259 56.287 -0.811 0.000 1.059 121 K CB 0.050 31.664 32.500 -1.477 0.000 0.801 121 K HN -0.056 nan 8.250 nan 0.000 0.470 122 S N -0.870 114.669 115.700 -0.268 0.000 2.528 122 S HA 0.034 4.499 4.470 -0.007 0.000 0.219 122 S C 0.411 174.943 174.600 -0.114 0.000 0.985 122 S CA -0.128 57.972 58.200 -0.166 0.000 0.914 122 S CB -0.118 63.016 63.200 -0.110 0.000 0.776 122 S HN 0.187 nan 8.310 nan 0.000 0.526 123 T N 2.526 117.016 114.554 -0.106 0.000 2.809 123 T HA 0.585 4.930 4.350 -0.007 0.000 0.284 123 T C -0.744 173.908 174.700 -0.079 0.000 0.992 123 T CA -0.558 61.496 62.100 -0.077 0.000 0.957 123 T CB 1.480 70.310 68.868 -0.062 0.000 0.942 123 T HN 0.174 nan 8.240 nan 0.000 0.439 124 L N 2.987 124.171 121.223 -0.065 0.000 2.325 124 L HA 0.778 5.113 4.340 -0.007 0.000 0.279 124 L C -0.214 176.565 176.870 -0.152 0.000 1.054 124 L CA -0.991 53.806 54.840 -0.072 0.000 0.804 124 L CB 1.630 43.688 42.059 -0.002 0.000 1.200 124 L HN 0.330 nan 8.230 nan 0.000 0.436 125 V N 2.376 122.128 119.914 -0.270 0.000 2.656 125 V HA 0.969 5.084 4.120 -0.007 0.000 0.307 125 V C -0.105 175.555 176.094 -0.723 0.000 1.051 125 V CA 0.151 62.162 62.300 -0.481 0.000 0.893 125 V CB 1.639 33.296 31.823 -0.276 0.000 0.999 125 V HN 0.865 nan 8.190 nan 0.000 0.426 126 G N 4.310 112.305 108.800 -1.342 0.000 2.706 126 G HA2 0.683 4.639 3.960 -0.007 0.000 0.307 126 G HA3 0.683 4.639 3.960 -0.007 0.000 0.307 126 G C -1.553 172.971 174.900 -0.627 0.000 1.307 126 G CA -0.250 44.245 45.100 -1.007 0.000 0.790 126 G HN 1.419 nan 8.290 nan 0.000 0.503 127 H N -1.488 117.493 119.070 -0.149 0.000 2.865 127 H HA 0.787 5.342 4.556 -0.001 0.000 0.362 127 H C -1.985 173.511 175.328 0.280 0.000 1.114 127 H CA -0.894 55.209 56.048 0.091 0.000 1.208 127 H CB 2.721 32.498 29.762 0.024 0.000 1.727 127 H HN 0.307 nan 8.280 nan 0.000 0.534 128 D N 1.855 122.490 120.400 0.392 0.000 2.619 128 D HA 0.370 5.006 4.640 -0.007 0.000 0.241 128 D C -0.700 175.731 176.300 0.219 0.000 1.087 128 D CA -0.459 53.692 54.000 0.251 0.000 0.851 128 D CB 2.570 43.624 40.800 0.423 0.000 1.474 128 D HN 0.668 nan 8.370 nan 0.000 0.478 129 T N 2.135 116.710 114.554 0.035 0.000 2.792 129 T HA 0.517 4.863 4.350 -0.007 0.000 0.280 129 T C -0.480 174.209 174.700 -0.018 0.000 0.990 129 T CA -0.460 61.715 62.100 0.125 0.000 0.960 129 T CB 0.358 69.314 68.868 0.147 0.000 0.939 129 T HN 0.066 nan 8.240 nan 0.000 0.439 130 F N 1.134 121.236 119.950 0.255 0.000 2.492 130 F HA 0.711 5.233 4.527 -0.009 0.000 0.327 130 F C 0.868 176.957 175.800 0.482 0.000 1.079 130 F CA -0.799 57.410 58.000 0.349 0.000 0.967 130 F CB 2.153 41.359 39.000 0.344 0.000 1.169 130 F HN 0.348 nan 8.300 nan 0.000 0.472 131 T N 1.307 116.296 114.554 0.725 0.000 2.903 131 T HA 0.261 4.607 4.350 -0.007 0.000 0.299 131 T C 0.604 175.566 174.700 0.437 0.000 1.093 131 T CA -0.800 61.636 62.100 0.559 0.000 1.002 131 T CB 1.957 71.022 68.868 0.328 0.000 1.127 131 T HN 0.490 nan 8.240 nan 0.000 0.488 132 K N 0.912 121.366 120.400 0.089 0.000 2.365 132 K HA 0.150 4.466 4.320 -0.007 0.000 0.197 132 K C 0.477 177.127 176.600 0.084 0.000 1.042 132 K CA 0.487 56.658 56.287 -0.193 0.000 0.987 132 K CB 0.254 32.471 32.500 -0.472 0.000 0.779 132 K HN 0.319 nan 8.250 nan 0.000 0.484 133 V N 2.162 122.151 119.914 0.126 0.000 2.481 133 V HA 0.156 4.272 4.120 -0.007 0.000 0.286 133 V C 0.443 176.547 176.094 0.017 0.000 1.042 133 V CA -0.928 61.413 62.300 0.068 0.000 0.928 133 V CB 1.547 33.382 31.823 0.020 0.000 0.986 133 V HN 0.074 nan 8.190 nan 0.000 0.462 134 K N 0.000 120.224 120.400 -0.293 0.000 2.780 134 K HA 0.000 4.316 4.320 -0.007 0.000 0.191 134 K CA 0.000 55.945 56.287 -0.571 0.000 0.838 134 K CB 0.000 31.967 32.500 -0.889 0.000 1.064 134 K HN 0.000 nan 8.250 nan 0.000 0.543