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 1hqq_1_A DATA FIRST_RESID 16 DATA SEQUENCE GITGTWYNQL GSTFIVTAGA DGALTGTYES AVGNAESRYV LTGRYDSAPA DATA SEQUENCE TDGSGTALGW TVAWKNNYRN AHSATTWSGQ YVGGAEARIN TQWLLTSGTT 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 3.960 3.960 0.001 0.000 0.244 16 G C 0.000 174.791 174.900 -0.182 0.000 0.946 16 G CA 0.000 45.068 45.100 -0.053 0.000 0.502 17 I N 1.811 122.142 120.570 -0.400 0.000 2.585 17 I HA 0.082 4.253 4.170 0.001 0.000 0.254 17 I C 1.108 177.204 176.117 -0.034 0.000 1.129 17 I CA 0.760 61.870 61.300 -0.316 0.000 1.455 17 I CB -0.056 37.568 38.000 -0.627 0.000 1.111 17 I HN -0.053 nan 8.210 nan 0.000 0.433 18 T N 2.014 116.473 114.554 -0.158 0.000 2.908 18 T HA 0.397 4.747 4.350 0.001 0.000 0.301 18 T C 0.329 174.943 174.700 -0.144 0.000 1.019 18 T CA 0.871 62.875 62.100 -0.159 0.000 1.152 18 T CB 0.594 69.368 68.868 -0.157 0.000 0.966 18 T HN 0.672 nan 8.240 nan 0.000 0.540 19 G N 2.506 111.181 108.800 -0.208 0.000 2.325 19 G HA2 0.193 4.153 3.960 0.001 0.000 0.285 19 G HA3 0.193 4.153 3.960 0.001 0.000 0.285 19 G C -0.839 173.826 174.900 -0.392 0.000 1.303 19 G CA -0.959 43.964 45.100 -0.295 0.000 0.970 19 G HN 0.696 nan 8.290 nan 0.000 0.490 20 T N 0.715 114.976 114.554 -0.488 0.000 2.799 20 T HA 0.604 4.954 4.350 0.001 0.000 0.286 20 T C -0.988 173.264 174.700 -0.748 0.000 0.973 20 T CA 0.275 62.051 62.100 -0.540 0.000 1.035 20 T CB 0.814 69.411 68.868 -0.452 0.000 0.932 20 T HN 0.462 nan 8.240 nan 0.000 0.469 21 W N 1.831 122.819 121.300 -0.520 0.000 2.781 21 W HA 0.643 5.303 4.660 0.001 0.000 0.345 21 W C -1.165 175.150 176.519 -0.340 0.000 1.085 21 W CA -0.910 56.284 57.345 -0.253 0.000 1.198 21 W CB 1.218 30.747 29.460 0.116 0.000 1.423 21 W HN 0.552 nan 8.180 nan 0.000 0.532 22 Y N 2.266 122.877 120.300 0.519 0.000 2.425 22 Y HA 0.328 4.878 4.550 0.000 0.000 0.344 22 Y C 0.436 176.535 175.900 0.331 0.000 0.969 22 Y CA -1.313 56.998 58.100 0.352 0.000 1.052 22 Y CB 1.305 39.868 38.460 0.171 0.000 1.215 22 Y HN 0.415 nan 8.280 nan 0.000 0.451 23 N N 0.489 119.362 118.700 0.290 0.000 2.671 23 N HA 0.216 4.956 4.740 0.001 0.000 0.303 23 N C 0.159 175.695 175.510 0.044 0.000 1.277 23 N CA -0.620 52.380 53.050 -0.085 0.000 0.933 23 N CB 0.704 38.922 38.487 -0.448 0.000 1.190 23 N HN 0.731 nan 8.380 nan 0.000 0.600 24 Q N -0.737 119.063 119.800 -0.000 0.000 2.311 24 Q HA 0.200 4.540 4.340 0.001 0.000 0.203 24 Q C 1.664 177.694 176.000 0.049 0.000 0.954 24 Q CA 0.605 56.432 55.803 0.040 0.000 0.885 24 Q CB -0.019 28.744 28.738 0.041 0.000 0.963 24 Q HN 0.510 nan 8.270 nan 0.000 0.471 25 L N -0.849 120.407 121.223 0.055 0.000 2.109 25 L HA -0.029 4.311 4.340 0.001 0.000 0.207 25 L C 1.123 178.033 176.870 0.067 0.000 1.086 25 L CA 1.096 55.973 54.840 0.062 0.000 0.760 25 L CB -0.006 42.098 42.059 0.075 0.000 0.910 25 L HN 0.452 nan 8.230 nan 0.000 0.437 26 G N -0.711 108.144 108.800 0.091 0.000 2.188 26 G HA2 -0.146 3.815 3.960 0.001 0.000 0.112 26 G HA3 -0.146 3.815 3.960 0.001 0.000 0.112 26 G C -0.178 174.793 174.900 0.118 0.000 1.048 26 G CA -0.294 44.862 45.100 0.092 0.000 0.720 26 G HN 0.158 nan 8.290 nan 0.000 0.487 27 S N -0.131 115.657 115.700 0.147 0.000 2.578 27 S HA 0.848 5.318 4.470 0.001 0.000 0.301 27 S C -0.020 174.623 174.600 0.073 0.000 1.091 27 S CA -0.403 57.857 58.200 0.099 0.000 1.032 27 S CB 2.043 65.335 63.200 0.154 0.000 1.064 27 S HN 0.368 nan 8.310 nan 0.000 0.508 28 T N 2.672 117.180 114.554 -0.076 0.000 2.807 28 T HA 0.495 4.846 4.350 0.001 0.000 0.279 28 T C -1.260 173.265 174.700 -0.292 0.000 0.993 28 T CA -0.321 61.716 62.100 -0.105 0.000 0.970 28 T CB 0.492 69.336 68.868 -0.040 0.000 0.950 28 T HN 0.442 nan 8.240 nan 0.000 0.441 29 F N 4.888 124.590 119.950 -0.414 0.000 2.375 29 F HA 0.639 5.167 4.527 0.001 0.000 0.361 29 F C -1.168 174.439 175.800 -0.322 0.000 1.117 29 F CA -1.694 56.025 58.000 -0.468 0.000 1.037 29 F CB 0.279 38.926 39.000 -0.588 0.000 1.192 29 F HN 0.432 nan 8.300 nan 0.000 0.452 30 I N 7.711 127.921 120.570 -0.600 0.000 2.330 30 I HA 0.492 4.662 4.170 0.001 0.000 0.289 30 I C -0.795 174.866 176.117 -0.759 0.000 1.001 30 I CA -0.909 60.043 61.300 -0.580 0.000 1.193 30 I CB 1.451 39.257 38.000 -0.324 0.000 1.345 30 I HN 0.442 nan 8.210 nan 0.000 0.461 31 V N 5.184 124.600 119.914 -0.831 0.000 3.078 31 V HA 0.614 4.734 4.120 0.001 0.000 0.311 31 V C -0.646 175.201 176.094 -0.411 0.000 1.138 31 V CA -0.064 61.802 62.300 -0.723 0.000 1.007 31 V CB 2.885 34.028 31.823 -1.134 0.000 1.045 31 V HN 0.734 nan 8.190 nan 0.000 0.432 32 T N 4.299 118.674 114.554 -0.299 0.000 2.840 32 T HA 0.693 5.043 4.350 0.001 0.000 0.287 32 T C -0.491 174.102 174.700 -0.178 0.000 0.991 32 T CA 0.062 62.038 62.100 -0.205 0.000 0.964 32 T CB 1.348 70.130 68.868 -0.143 0.000 0.954 32 T HN 1.090 nan 8.240 nan 0.000 0.438 33 A N 2.876 125.574 122.820 -0.203 0.000 2.260 33 A HA 0.732 5.053 4.320 0.001 0.000 0.312 33 A C 0.815 178.400 177.584 0.001 0.000 1.321 33 A CA -0.570 51.339 52.037 -0.213 0.000 0.928 33 A CB 0.110 18.752 19.000 -0.596 0.000 1.158 33 A HN 0.924 nan 8.150 nan 0.000 0.542 34 G N 0.518 109.400 108.800 0.136 0.000 2.572 34 G HA2 0.466 4.426 3.960 0.001 0.000 0.261 34 G HA3 0.466 4.426 3.960 0.001 0.000 0.261 34 G C 1.050 176.056 174.900 0.177 0.000 1.197 34 G CA 0.097 45.267 45.100 0.118 0.000 0.870 34 G HN 1.254 nan 8.290 nan 0.000 0.548 35 A N 0.447 123.321 122.820 0.091 0.000 2.070 35 A HA -0.040 4.280 4.320 0.001 0.000 0.220 35 A C 1.824 179.420 177.584 0.020 0.000 1.159 35 A CA 1.951 54.030 52.037 0.069 0.000 0.656 35 A CB -0.218 18.803 19.000 0.035 0.000 0.800 35 A HN 0.639 nan 8.150 nan 0.000 0.453 36 D N -2.062 118.344 120.400 0.009 0.000 2.349 36 D HA 0.262 4.902 4.640 0.001 0.000 0.224 36 D C 1.129 177.368 176.300 -0.101 0.000 1.029 36 D CA 0.837 54.816 54.000 -0.035 0.000 0.879 36 D CB -0.593 40.199 40.800 -0.013 0.000 0.906 36 D HN 0.750 nan 8.370 nan 0.000 0.528 37 G N -0.694 108.003 108.800 -0.171 0.000 2.157 37 G HA2 -0.090 3.870 3.960 0.001 0.000 0.239 37 G HA3 -0.090 3.870 3.960 0.001 0.000 0.239 37 G C 0.368 175.228 174.900 -0.067 0.000 0.982 37 G CA 0.012 44.827 45.100 -0.474 0.000 0.650 37 G HN 0.798 nan 8.290 nan 0.000 0.527 38 A N -0.005 122.887 122.820 0.121 0.000 2.316 38 A HA 0.835 5.155 4.320 0.001 0.000 0.284 38 A C 0.090 177.803 177.584 0.216 0.000 1.115 38 A CA -0.216 51.911 52.037 0.150 0.000 0.812 38 A CB 0.746 19.792 19.000 0.077 0.000 1.064 38 A HN 0.814 nan 8.150 nan 0.000 0.489 39 L N 2.081 123.396 121.223 0.154 0.000 2.356 39 L HA 0.620 4.960 4.340 0.001 0.000 0.277 39 L C -0.013 176.868 176.870 0.017 0.000 0.996 39 L CA -0.415 54.463 54.840 0.064 0.000 0.822 39 L CB 2.290 44.402 42.059 0.088 0.000 1.256 39 L HN 0.934 nan 8.230 nan 0.000 0.413 40 T N -0.496 114.027 114.554 -0.052 0.000 2.909 40 T HA 0.935 5.285 4.350 0.001 0.000 0.299 40 T C -0.245 174.379 174.700 -0.127 0.000 1.073 40 T CA -0.312 61.755 62.100 -0.054 0.000 0.999 40 T CB 2.653 71.500 68.868 -0.035 0.000 1.098 40 T HN 0.891 nan 8.240 nan 0.000 0.477 41 G N 0.921 109.656 108.800 -0.108 0.000 2.399 41 G HA2 0.583 4.544 3.960 0.001 0.000 0.256 41 G HA3 0.583 4.544 3.960 0.001 0.000 0.256 41 G C -0.878 173.971 174.900 -0.084 0.000 1.236 41 G CA -0.087 44.916 45.100 -0.161 0.000 0.914 41 G HN 1.642 nan 8.290 nan 0.000 0.482 42 T N -2.718 111.778 114.554 -0.098 0.000 2.909 42 T HA 0.669 5.019 4.350 0.001 0.000 0.299 42 T C -1.745 173.011 174.700 0.093 0.000 1.073 42 T CA -0.565 61.547 62.100 0.020 0.000 0.999 42 T CB 2.341 71.207 68.868 -0.003 0.000 1.098 42 T HN 0.990 nan 8.240 nan 0.000 0.477 43 Y N 1.721 122.087 120.300 0.109 0.000 2.341 43 Y HA 0.565 5.115 4.550 0.000 0.000 0.338 43 Y C 0.083 176.156 175.900 0.287 0.000 0.965 43 Y CA -0.440 57.779 58.100 0.199 0.000 1.108 43 Y CB 1.185 39.778 38.460 0.221 0.000 1.180 43 Y HN 1.009 nan 8.280 nan 0.000 0.458 44 E N 1.988 122.241 120.200 0.088 0.000 2.456 44 E HA 0.582 4.932 4.350 0.001 0.000 0.276 44 E C -1.200 175.466 176.600 0.111 0.000 0.981 44 E CA -1.159 55.344 56.400 0.172 0.000 0.814 44 E CB 1.415 31.161 29.700 0.076 0.000 1.382 44 E HN 0.493 nan 8.360 nan 0.000 0.459 45 S N -0.250 115.531 115.700 0.135 0.000 2.634 45 S HA 0.423 4.893 4.470 0.001 0.000 0.261 45 S C 1.267 175.911 174.600 0.074 0.000 1.271 45 S CA -0.135 58.128 58.200 0.105 0.000 0.985 45 S CB 1.153 64.408 63.200 0.093 0.000 0.968 45 S HN 0.789 nan 8.310 nan 0.000 0.568 46 A N 0.491 123.356 122.820 0.075 0.000 1.940 46 A HA -0.013 4.308 4.320 0.001 0.000 0.219 46 A C 2.071 179.688 177.584 0.054 0.000 1.176 46 A CA 1.741 53.824 52.037 0.077 0.000 0.631 46 A CB -1.309 17.727 19.000 0.058 0.000 0.814 46 A HN 0.804 nan 8.150 nan 0.000 0.446 47 V N -1.099 118.836 119.914 0.036 0.000 2.548 47 V HA 0.146 4.266 4.120 0.001 0.000 0.249 47 V C 2.070 178.171 176.094 0.011 0.000 1.055 47 V CA 1.305 63.616 62.300 0.018 0.000 1.065 47 V CB -1.297 30.530 31.823 0.007 0.000 0.681 47 V HN 1.169 nan 8.190 nan 0.000 0.462 48 G N 1.634 110.443 108.800 0.016 0.000 2.143 48 G HA2 -0.310 3.650 3.960 0.001 0.000 0.249 48 G HA3 -0.310 3.650 3.960 0.001 0.000 0.249 48 G C 0.048 174.933 174.900 -0.025 0.000 0.981 48 G CA 0.321 45.422 45.100 0.002 0.000 0.665 48 G HN 0.852 nan 8.290 nan 0.000 0.528 49 N N -0.431 118.247 118.700 -0.036 0.000 2.395 49 N HA 0.480 5.221 4.740 0.001 0.000 0.246 49 N C 1.635 177.066 175.510 -0.132 0.000 1.246 49 N CA 0.490 53.492 53.050 -0.080 0.000 0.879 49 N CB 0.864 39.299 38.487 -0.086 0.000 1.098 49 N HN 0.553 nan 8.380 nan 0.000 0.444 50 A N 1.635 124.340 122.820 -0.192 0.000 1.948 50 A HA -0.252 4.068 4.320 0.001 0.000 0.220 50 A C 1.806 179.105 177.584 -0.476 0.000 1.177 50 A CA 1.647 53.522 52.037 -0.271 0.000 0.636 50 A CB -0.762 18.081 19.000 -0.262 0.000 0.815 50 A HN 0.881 nan 8.150 nan 0.000 0.449 51 E N 0.287 120.118 120.200 -0.616 0.000 2.338 51 E HA -0.075 4.275 4.350 0.001 0.000 0.197 51 E C 1.776 178.222 176.600 -0.256 0.000 1.007 51 E CA 1.157 57.206 56.400 -0.584 0.000 0.849 51 E CB -0.119 29.325 29.700 -0.428 0.000 0.774 51 E HN 0.748 nan 8.360 nan 0.000 0.506 52 S N -0.338 115.269 115.700 -0.154 0.000 2.568 52 S HA 0.196 4.666 4.470 0.001 0.000 0.232 52 S C 0.567 175.203 174.600 0.059 0.000 0.975 52 S CA -0.661 57.571 58.200 0.054 0.000 0.949 52 S CB 0.181 63.452 63.200 0.119 0.000 0.829 52 S HN -0.014 nan 8.310 nan 0.000 0.479 53 R N 0.670 121.053 120.500 -0.196 0.000 2.265 53 R HA 0.552 4.893 4.340 0.001 0.000 0.319 53 R C -1.740 174.380 176.300 -0.300 0.000 1.006 53 R CA -0.431 55.616 56.100 -0.088 0.000 0.880 53 R CB 0.496 30.757 30.300 -0.066 0.000 1.077 53 R HN 0.349 nan 8.270 nan 0.000 0.454 54 Y N 2.118 122.534 120.300 0.194 0.000 2.499 54 Y HA 0.325 4.875 4.550 0.001 0.000 0.347 54 Y C -0.148 175.806 175.900 0.089 0.000 0.987 54 Y CA -1.015 57.176 58.100 0.150 0.000 1.044 54 Y CB 1.858 40.420 38.460 0.170 0.000 1.245 54 Y HN 0.184 nan 8.280 nan 0.000 0.461 55 V N 4.478 124.498 119.914 0.176 0.000 2.715 55 V HA 0.258 4.378 4.120 0.001 0.000 0.299 55 V C -0.274 175.870 176.094 0.083 0.000 1.054 55 V CA -0.211 62.147 62.300 0.097 0.000 1.077 55 V CB 0.602 32.462 31.823 0.061 0.000 0.972 55 V HN 0.578 nan 8.190 nan 0.000 0.484 56 L N 2.844 124.110 121.223 0.071 0.000 2.388 56 L HA 0.988 5.328 4.340 0.001 0.000 0.264 56 L C -0.546 176.368 176.870 0.074 0.000 0.998 56 L CA -0.214 54.679 54.840 0.089 0.000 0.817 56 L CB 2.285 44.406 42.059 0.103 0.000 1.338 56 L HN 0.542 nan 8.230 nan 0.000 0.414 57 T N 0.741 115.367 114.554 0.121 0.000 2.916 57 T HA 0.927 5.277 4.350 0.001 0.000 0.305 57 T C -0.478 174.333 174.700 0.184 0.000 1.119 57 T CA 0.185 62.351 62.100 0.109 0.000 1.008 57 T CB 1.461 70.374 68.868 0.074 0.000 1.129 57 T HN 1.378 nan 8.240 nan 0.000 0.480 58 G N 2.662 111.568 108.800 0.176 0.000 2.561 58 G HA2 0.697 4.657 3.960 0.001 0.000 0.310 58 G HA3 0.697 4.657 3.960 0.001 0.000 0.310 58 G C -1.986 173.029 174.900 0.191 0.000 1.292 58 G CA -0.758 44.480 45.100 0.230 0.000 0.811 58 G HN 0.716 nan 8.290 nan 0.000 0.482 59 R N -1.199 119.429 120.500 0.213 0.000 2.774 59 R HA 0.637 4.978 4.340 0.001 0.000 0.272 59 R C -1.629 174.831 176.300 0.267 0.000 1.000 59 R CA -0.668 55.544 56.100 0.187 0.000 0.906 59 R CB 1.718 32.073 30.300 0.092 0.000 1.227 59 R HN 0.917 nan 8.270 nan 0.000 0.468 60 Y N -2.291 118.043 120.300 0.057 0.000 2.625 60 Y HA 0.427 4.978 4.550 0.000 0.000 0.338 60 Y C -0.933 174.992 175.900 0.042 0.000 1.123 60 Y CA -1.533 56.600 58.100 0.057 0.000 1.046 60 Y CB 1.060 39.545 38.460 0.042 0.000 1.299 60 Y HN 0.411 nan 8.280 nan 0.000 0.464 61 D N 1.484 121.881 120.400 -0.006 0.000 2.344 61 D HA 0.125 4.765 4.640 0.001 0.000 0.253 61 D C 0.753 176.947 176.300 -0.176 0.000 1.255 61 D CA 0.555 54.501 54.000 -0.089 0.000 0.894 61 D CB 0.987 41.815 40.800 0.047 0.000 1.067 61 D HN 0.695 nan 8.370 nan 0.000 0.492 62 S N 2.349 117.812 115.700 -0.395 0.000 2.603 62 S HA 0.193 4.663 4.470 0.001 0.000 0.220 62 S C 0.831 175.410 174.600 -0.035 0.000 0.967 62 S CA -0.043 57.989 58.200 -0.280 0.000 0.920 62 S CB 0.287 63.271 63.200 -0.359 0.000 0.773 62 S HN 0.454 nan 8.310 nan 0.000 0.529 63 A N 2.437 125.246 122.820 -0.017 0.000 3.409 63 A HA 0.540 4.860 4.320 0.001 0.000 0.282 63 A C -2.479 175.128 177.584 0.038 0.000 1.064 63 A CA -1.219 50.830 52.037 0.020 0.000 0.889 63 A CB 0.347 19.347 19.000 0.000 0.000 1.251 63 A HN 0.392 nan 8.150 nan 0.000 0.538 64 P HA 0.375 nan 4.420 nan 0.000 0.271 64 P C 0.424 177.762 177.300 0.064 0.000 1.244 64 P CA 0.088 63.236 63.100 0.080 0.000 0.793 64 P CB 0.779 32.554 31.700 0.125 0.000 0.984 65 A N 1.063 123.917 122.820 0.057 0.000 2.448 65 A HA 0.295 4.615 4.320 0.001 0.000 0.239 65 A C 1.172 178.786 177.584 0.050 0.000 1.080 65 A CA 0.412 52.477 52.037 0.046 0.000 0.779 65 A CB -0.613 18.411 19.000 0.039 0.000 1.026 65 A HN 0.652 nan 8.150 nan 0.000 0.499 66 T N -2.045 112.534 114.554 0.041 0.000 3.214 66 T HA 0.240 4.591 4.350 0.001 0.000 0.264 66 T C -0.110 174.610 174.700 0.034 0.000 1.012 66 T CA 0.414 62.538 62.100 0.041 0.000 0.901 66 T CB -0.396 68.493 68.868 0.036 0.000 1.070 66 T HN 0.669 nan 8.240 nan 0.000 0.561 67 D N 0.285 120.705 120.400 0.032 0.000 2.342 67 D HA 0.354 4.995 4.640 0.001 0.000 0.221 67 D C 1.592 177.908 176.300 0.026 0.000 1.101 67 D CA 0.055 54.071 54.000 0.026 0.000 0.837 67 D CB -0.399 40.415 40.800 0.023 0.000 0.938 67 D HN 0.438 nan 8.370 nan 0.000 0.508 68 G N -0.629 108.190 108.800 0.031 0.000 2.175 68 G HA2 -0.267 3.694 3.960 0.001 0.000 0.244 68 G HA3 -0.267 3.694 3.960 0.001 0.000 0.244 68 G C 0.396 175.312 174.900 0.027 0.000 0.982 68 G CA 0.093 45.210 45.100 0.027 0.000 0.641 68 G HN 0.389 nan 8.290 nan 0.000 0.527 69 S N 0.279 115.999 115.700 0.034 0.000 2.593 69 S HA 0.591 5.061 4.470 0.001 0.000 0.269 69 S C 1.213 175.842 174.600 0.048 0.000 1.334 69 S CA 0.137 58.359 58.200 0.037 0.000 1.015 69 S CB 1.263 64.487 63.200 0.040 0.000 0.912 69 S HN 1.221 nan 8.310 nan 0.000 0.541 70 G N 0.482 109.310 108.800 0.047 0.000 2.621 70 G HA2 0.414 4.375 3.960 0.001 0.000 0.271 70 G HA3 0.414 4.375 3.960 0.001 0.000 0.271 70 G C -0.725 174.246 174.900 0.118 0.000 1.236 70 G CA -0.437 44.700 45.100 0.062 0.000 0.958 70 G HN 0.573 nan 8.290 nan 0.000 0.512 71 T N 0.762 115.429 114.554 0.189 0.000 2.770 71 T HA 0.556 4.906 4.350 0.001 0.000 0.297 71 T C 0.529 175.357 174.700 0.213 0.000 0.997 71 T CA -0.021 62.220 62.100 0.235 0.000 0.949 71 T CB 1.085 70.167 68.868 0.358 0.000 0.941 71 T HN 0.813 nan 8.240 nan 0.000 0.457 72 A N 4.048 126.965 122.820 0.163 0.000 2.477 72 A HA 0.649 4.970 4.320 0.001 0.000 0.246 72 A C -0.176 177.518 177.584 0.183 0.000 1.078 72 A CA -0.185 51.937 52.037 0.143 0.000 0.770 72 A CB -0.354 18.705 19.000 0.097 0.000 1.011 72 A HN 0.817 nan 8.150 nan 0.000 0.494 73 L N -0.848 120.483 121.223 0.180 0.000 2.765 73 L HA 1.028 5.368 4.340 0.001 0.000 0.263 73 L C -0.196 176.789 176.870 0.192 0.000 1.068 73 L CA -0.018 54.958 54.840 0.226 0.000 0.903 73 L CB 1.100 43.328 42.059 0.281 0.000 1.512 73 L HN 1.320 nan 8.230 nan 0.000 0.404 74 G N -1.357 107.590 108.800 0.244 0.000 2.632 74 G HA2 0.638 4.599 3.960 0.001 0.000 0.292 74 G HA3 0.638 4.599 3.960 0.001 0.000 0.292 74 G C -2.468 172.621 174.900 0.316 0.000 1.465 74 G CA -0.030 45.165 45.100 0.158 0.000 0.824 74 G HN 1.560 nan 8.290 nan 0.000 0.509 75 W N -0.412 120.939 121.300 0.086 0.000 3.025 75 W HA 0.824 5.484 4.660 0.001 0.000 0.343 75 W C -1.051 175.543 176.519 0.125 0.000 1.246 75 W CA -1.243 56.142 57.345 0.066 0.000 1.178 75 W CB 1.036 30.493 29.460 -0.004 0.000 1.463 75 W HN 0.619 nan 8.180 nan 0.000 0.578 76 T N 1.592 116.333 114.554 0.313 0.000 2.900 76 T HA 0.659 5.009 4.350 0.001 0.000 0.295 76 T C -1.560 173.221 174.700 0.135 0.000 1.044 76 T CA -0.684 61.504 62.100 0.146 0.000 0.995 76 T CB 1.922 70.816 68.868 0.044 0.000 1.072 76 T HN 0.471 nan 8.240 nan 0.000 0.473 77 V N 1.852 121.725 119.914 -0.068 0.000 2.569 77 V HA 0.717 4.837 4.120 0.001 0.000 0.301 77 V C -0.231 175.460 176.094 -0.671 0.000 1.044 77 V CA -1.001 61.081 62.300 -0.363 0.000 0.874 77 V CB 1.606 33.024 31.823 -0.676 0.000 1.002 77 V HN 1.125 nan 8.190 nan 0.000 0.424 78 A N 3.936 126.502 122.820 -0.424 0.000 2.289 78 A HA 0.574 4.894 4.320 0.001 0.000 0.298 78 A C -0.438 176.933 177.584 -0.356 0.000 1.208 78 A CA -0.419 51.420 52.037 -0.329 0.000 0.845 78 A CB 0.211 19.155 19.000 -0.093 0.000 1.125 78 A HN 0.942 nan 8.150 nan 0.000 0.517 79 W N 2.718 123.966 121.300 -0.087 0.000 1.435 79 W HA 0.308 4.969 4.660 0.001 0.000 0.471 79 W C 0.789 177.319 176.519 0.019 0.000 0.590 79 W CA 0.074 57.268 57.345 -0.252 0.000 2.419 79 W CB 0.012 29.272 29.460 -0.333 0.000 1.251 79 W HN 0.606 nan 8.180 nan 0.000 0.338 80 K N 2.441 123.073 120.400 0.387 0.000 2.482 80 K HA 0.244 4.564 4.320 0.001 0.000 0.251 80 K C -0.560 176.263 176.600 0.371 0.000 0.936 80 K CA -0.565 55.938 56.287 0.361 0.000 0.791 80 K CB 1.085 33.685 32.500 0.168 0.000 1.213 80 K HN 0.169 nan 8.250 nan 0.000 0.428 81 N N 1.269 120.118 118.700 0.249 0.000 3.439 81 N HA 0.248 4.989 4.740 0.001 0.000 0.343 81 N C -0.095 175.454 175.510 0.066 0.000 1.597 81 N CA -0.738 52.360 53.050 0.081 0.000 0.733 81 N CB 0.059 38.456 38.487 -0.149 0.000 1.973 81 N HN 0.395 nan 8.380 nan 0.000 0.646 82 N N -1.252 117.459 118.700 0.019 0.000 2.521 82 N HA 0.034 4.775 4.740 0.001 0.000 0.188 82 N C -0.005 175.347 175.510 -0.263 0.000 1.146 82 N CA 0.729 53.690 53.050 -0.148 0.000 0.893 82 N CB -0.059 38.260 38.487 -0.281 0.000 0.975 82 N HN 0.488 nan 8.380 nan 0.000 0.451 83 Y N -0.105 120.183 120.300 -0.022 0.000 2.581 83 Y HA 0.338 4.888 4.550 0.000 0.000 0.271 83 Y C 0.763 176.675 175.900 0.021 0.000 1.100 83 Y CA -0.102 57.994 58.100 -0.007 0.000 1.281 83 Y CB 0.648 39.095 38.460 -0.023 0.000 1.237 83 Y HN -0.213 nan 8.280 nan 0.000 0.514 84 R N -0.044 120.585 120.500 0.215 0.000 2.799 84 R HA 0.454 4.794 4.340 0.001 0.000 0.270 84 R C -1.569 174.834 176.300 0.173 0.000 1.010 84 R CA -0.983 55.224 56.100 0.178 0.000 0.916 84 R CB 1.521 31.953 30.300 0.219 0.000 1.228 84 R HN -0.170 nan 8.270 nan 0.000 0.469 85 N N -0.010 118.730 118.700 0.066 0.000 2.519 85 N HA 0.289 5.029 4.740 0.001 0.000 0.291 85 N C -1.225 174.166 175.510 -0.199 0.000 1.107 85 N CA -0.279 52.739 53.050 -0.054 0.000 0.904 85 N CB 2.163 40.532 38.487 -0.197 0.000 1.500 85 N HN 0.730 nan 8.380 nan 0.000 0.510 86 A N 2.312 125.090 122.820 -0.070 0.000 2.379 86 A HA 0.183 4.504 4.320 0.001 0.000 0.236 86 A C -0.011 177.578 177.584 0.008 0.000 1.272 86 A CA -0.048 51.954 52.037 -0.058 0.000 0.886 86 A CB -0.518 18.460 19.000 -0.037 0.000 0.962 86 A HN 0.775 nan 8.150 nan 0.000 0.504 87 H N 0.690 119.820 119.070 0.100 0.000 2.506 87 H HA -0.162 4.394 4.556 0.000 0.000 0.323 87 H C 0.148 175.520 175.328 0.073 0.000 1.076 87 H CA 1.005 57.097 56.048 0.074 0.000 1.108 87 H CB -1.980 27.809 29.762 0.045 0.000 1.569 87 H HN 0.823 nan 8.280 nan 0.000 0.399 88 S N -1.899 113.923 115.700 0.204 0.000 2.611 88 S HA 0.899 5.369 4.470 0.001 0.000 0.268 88 S C -0.838 173.897 174.600 0.225 0.000 1.156 88 S CA -0.523 57.795 58.200 0.198 0.000 0.817 88 S CB 2.817 66.126 63.200 0.182 0.000 1.122 88 S HN 0.934 nan 8.310 nan 0.000 0.466 89 A N 0.578 123.480 122.820 0.136 0.000 2.520 89 A HA 0.861 5.181 4.320 0.001 0.000 0.298 89 A C -0.692 176.855 177.584 -0.061 0.000 1.051 89 A CA -0.726 51.268 52.037 -0.073 0.000 0.690 89 A CB 1.701 20.645 19.000 -0.094 0.000 1.281 89 A HN 0.902 nan 8.150 nan 0.000 0.402 90 T N 1.813 116.233 114.554 -0.223 0.000 2.863 90 T HA 0.749 5.099 4.350 0.001 0.000 0.285 90 T C -0.212 174.243 174.700 -0.408 0.000 1.009 90 T CA -0.153 61.742 62.100 -0.341 0.000 0.989 90 T CB 1.565 70.089 68.868 -0.573 0.000 1.004 90 T HN 1.092 nan 8.240 nan 0.000 0.455 91 T N -0.058 114.252 114.554 -0.407 0.000 2.824 91 T HA 0.617 4.967 4.350 0.001 0.000 0.282 91 T C -1.135 173.330 174.700 -0.391 0.000 0.993 91 T CA -0.852 61.084 62.100 -0.273 0.000 0.967 91 T CB 1.188 69.969 68.868 -0.146 0.000 0.960 91 T HN 0.553 nan 8.240 nan 0.000 0.441 92 W N 1.853 122.774 121.300 -0.631 0.000 2.529 92 W HA 0.594 5.255 4.660 0.002 0.000 0.321 92 W C 0.023 176.197 176.519 -0.575 0.000 1.047 92 W CA -0.822 56.105 57.345 -0.696 0.000 1.216 92 W CB 2.248 30.790 29.460 -1.529 0.000 1.357 92 W HN 0.724 nan 8.180 nan 0.000 0.489 93 S N 2.018 117.663 115.700 -0.092 0.000 2.561 93 S HA 0.873 5.344 4.470 0.001 0.000 0.303 93 S C -0.130 174.480 174.600 0.017 0.000 1.110 93 S CA 0.017 58.191 58.200 -0.043 0.000 1.034 93 S CB 1.370 64.552 63.200 -0.030 0.000 1.010 93 S HN 0.763 nan 8.310 nan 0.000 0.482 94 G N 2.803 111.635 108.800 0.053 0.000 2.450 94 G HA2 0.517 4.477 3.960 0.001 0.000 0.273 94 G HA3 0.517 4.477 3.960 0.001 0.000 0.273 94 G C -2.079 172.890 174.900 0.114 0.000 1.221 94 G CA -0.572 44.581 45.100 0.090 0.000 0.900 94 G HN 0.904 nan 8.290 nan 0.000 0.483 95 Q N -1.305 118.571 119.800 0.126 0.000 2.377 95 Q HA 0.614 4.954 4.340 0.001 0.000 0.279 95 Q C -1.952 174.139 176.000 0.152 0.000 1.049 95 Q CA -1.063 54.824 55.803 0.140 0.000 0.825 95 Q CB 2.633 31.434 28.738 0.104 0.000 1.401 95 Q HN 0.790 nan 8.270 nan 0.000 0.404 96 Y N 1.557 121.884 120.300 0.045 0.000 2.313 96 Y HA 0.550 5.100 4.550 0.000 0.000 0.332 96 Y C -1.462 174.479 175.900 0.068 0.000 1.071 96 Y CA -0.573 57.537 58.100 0.016 0.000 1.169 96 Y CB 1.377 39.829 38.460 -0.014 0.000 1.192 96 Y HN 0.489 nan 8.280 nan 0.000 0.487 97 V N 7.418 126.976 119.914 -0.594 0.000 2.378 97 V HA 0.523 4.644 4.120 0.001 0.000 0.288 97 V C 0.655 176.312 176.094 -0.729 0.000 1.016 97 V CA -0.449 61.557 62.300 -0.491 0.000 0.840 97 V CB 0.894 32.615 31.823 -0.169 0.000 0.994 97 V HN 1.076 nan 8.190 nan 0.000 0.431 98 G N 2.642 111.046 108.800 -0.659 0.000 2.621 98 G HA2 0.700 4.660 3.960 0.001 0.000 0.271 98 G HA3 0.700 4.660 3.960 0.001 0.000 0.271 98 G C 0.237 175.093 174.900 -0.073 0.000 1.236 98 G CA 0.275 45.197 45.100 -0.297 0.000 0.958 98 G HN 1.546 nan 8.290 nan 0.000 0.512 99 G N -2.501 106.317 108.800 0.029 0.000 2.371 99 G HA2 0.440 4.400 3.960 0.001 0.000 0.663 99 G HA3 0.440 4.400 3.960 0.001 0.000 0.663 99 G C 0.772 175.702 174.900 0.049 0.000 1.311 99 G CA 0.342 45.462 45.100 0.034 0.000 0.985 99 G HN 1.634 nan 8.290 nan 0.000 0.566 100 A N -0.513 122.330 122.820 0.038 0.000 2.076 100 A HA 0.194 4.515 4.320 0.001 0.000 0.220 100 A C 1.422 179.031 177.584 0.043 0.000 1.160 100 A CA 2.242 54.301 52.037 0.035 0.000 0.653 100 A CB -0.421 18.595 19.000 0.026 0.000 0.801 100 A HN 1.273 nan 8.150 nan 0.000 0.455 101 E N -0.078 120.152 120.200 0.050 0.000 3.269 101 E HA 0.587 4.938 4.350 0.001 0.000 0.221 101 E C 0.004 176.662 176.600 0.097 0.000 1.113 101 E CA -0.288 56.153 56.400 0.068 0.000 1.385 101 E CB 0.004 29.738 29.700 0.056 0.000 1.345 101 E HN 0.342 nan 8.360 nan 0.000 0.435 102 A N 2.051 124.946 122.820 0.125 0.000 2.555 102 A HA 0.273 4.593 4.320 0.001 0.000 0.233 102 A C 0.007 177.807 177.584 0.360 0.000 1.060 102 A CA 0.292 52.448 52.037 0.198 0.000 0.759 102 A CB 0.263 19.458 19.000 0.326 0.000 0.995 102 A HN 0.562 nan 8.150 nan 0.000 0.506 103 R N 0.221 120.907 120.500 0.310 0.000 2.692 103 R HA 0.523 4.863 4.340 0.001 0.000 0.269 103 R C -1.649 174.745 176.300 0.158 0.000 1.030 103 R CA -0.692 55.624 56.100 0.361 0.000 0.882 103 R CB 1.814 32.251 30.300 0.227 0.000 1.250 103 R HN 0.652 nan 8.270 nan 0.000 0.465 104 I N 1.943 122.595 120.570 0.137 0.000 2.382 104 I HA 0.290 4.460 4.170 0.001 0.000 0.285 104 I C -0.818 175.450 176.117 0.252 0.000 1.007 104 I CA -0.580 60.768 61.300 0.080 0.000 1.142 104 I CB 1.783 39.688 38.000 -0.159 0.000 1.289 104 I HN 0.471 nan 8.210 nan 0.000 0.453 105 N N 4.712 123.526 118.700 0.190 0.000 2.422 105 N HA 0.475 5.215 4.740 0.001 0.000 0.266 105 N C -0.374 175.261 175.510 0.208 0.000 1.007 105 N CA -0.382 52.782 53.050 0.190 0.000 0.941 105 N CB 1.491 40.047 38.487 0.115 0.000 1.115 105 N HN 0.611 nan 8.380 nan 0.000 0.492 106 T N -0.749 113.969 114.554 0.273 0.000 2.865 106 T HA 0.443 4.793 4.350 0.001 0.000 0.294 106 T C -1.027 173.812 174.700 0.232 0.000 1.119 106 T CA -0.929 61.331 62.100 0.267 0.000 1.007 106 T CB 1.869 70.985 68.868 0.414 0.000 1.225 106 T HN 0.280 nan 8.240 nan 0.000 0.515 107 Q N 0.666 120.547 119.800 0.135 0.000 2.372 107 Q HA 0.507 4.847 4.340 0.001 0.000 0.273 107 Q C -1.272 174.701 176.000 -0.044 0.000 1.078 107 Q CA -0.944 54.848 55.803 -0.019 0.000 0.806 107 Q CB 2.689 31.384 28.738 -0.071 0.000 1.332 107 Q HN 0.856 nan 8.270 nan 0.000 0.435 108 W N 2.035 123.208 121.300 -0.211 0.000 2.975 108 W HA 0.768 5.427 4.660 -0.000 0.000 0.342 108 W C -1.913 174.392 176.519 -0.357 0.000 1.168 108 W CA -1.099 55.970 57.345 -0.459 0.000 1.141 108 W CB 0.808 29.686 29.460 -0.970 0.000 1.445 108 W HN 0.429 nan 8.180 nan 0.000 0.560 109 L N 3.341 124.583 121.223 0.031 0.000 2.404 109 L HA 0.359 4.699 4.340 0.001 0.000 0.272 109 L C -0.947 175.954 176.870 0.051 0.000 0.980 109 L CA -0.937 53.921 54.840 0.030 0.000 0.836 109 L CB 1.828 43.850 42.059 -0.062 0.000 1.238 109 L HN 0.273 nan 8.230 nan 0.000 0.408 110 L N 3.383 124.702 121.223 0.160 0.000 2.276 110 L HA 0.574 4.915 4.340 0.001 0.000 0.286 110 L C -0.362 176.526 176.870 0.030 0.000 1.024 110 L CA 0.367 55.240 54.840 0.055 0.000 0.826 110 L CB 1.511 43.596 42.059 0.043 0.000 1.211 110 L HN 0.451 nan 8.230 nan 0.000 0.422 111 T N 3.337 117.896 114.554 0.010 0.000 2.794 111 T HA 0.555 4.905 4.350 0.001 0.000 0.280 111 T C -0.130 174.580 174.700 0.017 0.000 0.987 111 T CA -0.394 61.705 62.100 -0.002 0.000 0.993 111 T CB 1.149 70.010 68.868 -0.012 0.000 0.939 111 T HN 0.647 nan 8.240 nan 0.000 0.449 112 S N 1.479 117.179 115.700 -0.001 0.000 2.565 112 S HA 0.639 5.109 4.470 0.001 0.000 0.290 112 S C 0.734 175.340 174.600 0.010 0.000 1.150 112 S CA -0.893 57.317 58.200 0.018 0.000 1.058 112 S CB 1.386 64.582 63.200 -0.007 0.000 1.032 112 S HN 0.902 nan 8.310 nan 0.000 0.510 113 G N 2.002 110.824 108.800 0.036 0.000 2.361 113 G HA2 0.449 4.409 3.960 0.001 0.000 0.260 113 G HA3 0.449 4.409 3.960 0.001 0.000 0.260 113 G C 0.098 174.987 174.900 -0.018 0.000 1.261 113 G CA -0.186 44.919 45.100 0.007 0.000 0.897 113 G HN 0.703 nan 8.290 nan 0.000 0.499 114 T N -0.892 113.646 114.554 -0.027 0.000 2.865 114 T HA 0.747 5.098 4.350 0.001 0.000 0.294 114 T C 0.498 175.186 174.700 -0.020 0.000 1.119 114 T CA -0.198 61.883 62.100 -0.032 0.000 1.007 114 T CB 1.550 70.389 68.868 -0.049 0.000 1.225 114 T HN 0.752 nan 8.240 nan 0.000 0.515 115 T N -0.628 113.920 114.554 -0.011 0.000 2.788 115 T HA 0.353 4.703 4.350 0.001 0.000 0.280 115 T C 1.149 175.862 174.700 0.020 0.000 0.984 115 T CA -0.622 61.480 62.100 0.003 0.000 0.972 115 T CB 0.469 69.344 68.868 0.011 0.000 1.039 115 T HN 0.635 nan 8.240 nan 0.000 0.530 116 E N 0.687 120.903 120.200 0.028 0.000 2.058 116 E HA -0.175 4.175 4.350 0.001 0.000 0.194 116 E C 2.466 179.113 176.600 0.078 0.000 0.997 116 E CA 1.626 58.052 56.400 0.043 0.000 0.801 116 E CB -0.851 28.870 29.700 0.035 0.000 0.746 116 E HN 0.834 nan 8.360 nan 0.000 0.450 117 A N 1.499 124.369 122.820 0.083 0.000 2.019 117 A HA -0.141 4.179 4.320 0.001 0.000 0.219 117 A C 1.681 179.404 177.584 0.231 0.000 1.164 117 A CA 1.188 53.303 52.037 0.130 0.000 0.644 117 A CB -0.176 18.882 19.000 0.096 0.000 0.805 117 A HN 0.116 nan 8.150 nan 0.000 0.449 118 N N -0.542 118.240 118.700 0.137 0.000 2.230 118 N HA 0.228 4.969 4.740 0.001 0.000 0.202 118 N C 1.426 176.885 175.510 -0.086 0.000 1.119 118 N CA 0.750 53.830 53.050 0.050 0.000 0.851 118 N CB 0.208 38.678 38.487 -0.027 0.000 0.990 118 N HN 0.426 nan 8.380 nan 0.000 0.497 119 A N 1.413 124.257 122.820 0.040 0.000 1.978 119 A HA -0.139 4.181 4.320 0.001 0.000 0.220 119 A C 1.940 179.519 177.584 -0.009 0.000 1.170 119 A CA 0.933 52.974 52.037 0.008 0.000 0.636 119 A CB -0.932 18.102 19.000 0.057 0.000 0.810 119 A HN 0.631 nan 8.150 nan 0.000 0.448 120 W N 1.269 122.566 121.300 -0.005 0.000 2.392 120 W HA -0.108 4.551 4.660 -0.001 0.000 0.279 120 W C 0.775 177.290 176.519 -0.007 0.000 1.225 120 W CA 1.269 58.610 57.345 -0.007 0.000 1.233 120 W CB -0.511 28.944 29.460 -0.007 0.000 1.122 120 W HN 0.506 nan 8.180 nan 0.000 0.561 121 K N 1.307 121.065 120.400 -1.069 0.000 2.861 121 K HA 0.292 4.613 4.320 0.001 0.000 0.210 121 K C 1.066 177.372 176.600 -0.490 0.000 1.112 121 K CA 0.508 56.197 56.287 -0.997 0.000 1.076 121 K CB -0.003 31.522 32.500 -1.624 0.000 0.853 121 K HN -0.037 nan 8.250 nan 0.000 0.463 122 S N -0.589 114.934 115.700 -0.296 0.000 2.528 122 S HA 0.021 4.491 4.470 0.001 0.000 0.219 122 S C 0.366 174.899 174.600 -0.112 0.000 0.985 122 S CA -0.075 58.023 58.200 -0.169 0.000 0.914 122 S CB -0.051 63.086 63.200 -0.105 0.000 0.776 122 S HN 0.225 nan 8.310 nan 0.000 0.526 123 T N 2.500 116.988 114.554 -0.111 0.000 2.809 123 T HA 0.597 4.947 4.350 0.001 0.000 0.284 123 T C -0.704 173.959 174.700 -0.062 0.000 0.992 123 T CA -0.586 61.475 62.100 -0.065 0.000 0.957 123 T CB 1.550 70.386 68.868 -0.052 0.000 0.942 123 T HN 0.181 nan 8.240 nan 0.000 0.439 124 L N 2.783 124.000 121.223 -0.011 0.000 2.343 124 L HA 0.809 5.149 4.340 0.001 0.000 0.275 124 L C -0.209 176.625 176.870 -0.061 0.000 1.056 124 L CA -1.039 53.803 54.840 0.004 0.000 0.804 124 L CB 1.668 43.805 42.059 0.130 0.000 1.203 124 L HN 0.341 nan 8.230 nan 0.000 0.440 125 V N 1.566 121.315 119.914 -0.275 0.000 2.735 125 V HA 0.978 5.098 4.120 0.001 0.000 0.310 125 V C -0.178 175.297 176.094 -1.032 0.000 1.061 125 V CA 0.148 62.112 62.300 -0.559 0.000 0.913 125 V CB 1.751 33.376 31.823 -0.330 0.000 1.005 125 V HN 0.865 nan 8.190 nan 0.000 0.428 126 G N 4.015 111.752 108.800 -1.770 0.000 2.706 126 G HA2 0.712 4.672 3.960 0.001 0.000 0.307 126 G HA3 0.712 4.672 3.960 0.001 0.000 0.307 126 G C -1.596 172.516 174.900 -1.313 0.000 1.307 126 G CA -0.170 43.891 45.100 -1.732 0.000 0.790 126 G HN 1.535 nan 8.290 nan 0.000 0.503 127 H N -1.532 117.167 119.070 -0.618 0.000 2.974 127 H HA 0.775 5.331 4.556 0.000 0.000 0.366 127 H C -2.016 173.452 175.328 0.233 0.000 1.155 127 H CA -0.959 55.001 56.048 -0.147 0.000 1.186 127 H CB 2.442 32.137 29.762 -0.112 0.000 1.799 127 H HN 0.319 nan 8.280 nan 0.000 0.541 128 D N 1.621 122.279 120.400 0.431 0.000 2.671 128 D HA 0.416 5.056 4.640 0.001 0.000 0.232 128 D C -0.677 175.701 176.300 0.129 0.000 1.114 128 D CA -0.502 53.647 54.000 0.249 0.000 0.858 128 D CB 2.532 43.475 40.800 0.238 0.000 1.544 128 D HN 0.639 nan 8.370 nan 0.000 0.471 129 T N 1.618 116.152 114.554 -0.033 0.000 2.809 129 T HA 0.475 4.825 4.350 0.001 0.000 0.284 129 T C -0.515 174.155 174.700 -0.049 0.000 0.992 129 T CA -0.453 61.685 62.100 0.064 0.000 0.957 129 T CB 0.243 69.181 68.868 0.118 0.000 0.942 129 T HN 0.055 nan 8.240 nan 0.000 0.439 130 F N 2.441 122.542 119.950 0.253 0.000 2.422 130 F HA 0.630 5.157 4.527 0.001 0.000 0.333 130 F C 1.204 177.315 175.800 0.518 0.000 1.095 130 F CA -0.707 57.503 58.000 0.350 0.000 1.038 130 F CB 1.711 40.877 39.000 0.276 0.000 1.156 130 F HN 0.504 nan 8.300 nan 0.000 0.483 131 T N -1.665 113.329 114.554 0.733 0.000 2.916 131 T HA 0.412 4.763 4.350 0.001 0.000 0.292 131 T C 0.321 175.282 174.700 0.435 0.000 1.064 131 T CA -1.057 61.400 62.100 0.594 0.000 1.011 131 T CB 2.028 71.100 68.868 0.339 0.000 1.152 131 T HN 0.575 nan 8.240 nan 0.000 0.510 132 K N -0.057 120.388 120.400 0.075 0.000 2.459 132 K HA 0.297 4.617 4.320 0.001 0.000 0.193 132 K C -0.016 176.651 176.600 0.112 0.000 1.030 132 K CA 0.218 56.389 56.287 -0.194 0.000 1.026 132 K CB 0.199 32.470 32.500 -0.382 0.000 0.809 132 K HN 0.388 nan 8.250 nan 0.000 0.504 133 V N 1.624 121.642 119.914 0.173 0.000 2.680 133 V HA 0.183 4.303 4.120 0.001 0.000 0.309 133 V C 0.090 176.193 176.094 0.016 0.000 1.052 133 V CA -1.261 61.086 62.300 0.078 0.000 0.908 133 V CB 1.970 33.806 31.823 0.021 0.000 1.001 133 V HN 0.062 nan 8.190 nan 0.000 0.431 134 K N 0.000 120.224 120.400 -0.294 0.000 2.780 134 K HA 0.000 4.320 4.320 0.001 0.000 0.191 134 K CA 0.000 56.071 56.287 -0.361 0.000 0.838 134 K CB 0.000 32.209 32.500 -0.485 0.000 1.064 134 K HN 0.000 nan 8.250 nan 0.000 0.543