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 1swk_1_C DATA FIRST_RESID 16 DATA SEQUENCE GITGTWYNQL GSTFIVTAGA DGALTGTYES AVGNAESRYV LTGRYDSAPA DATA SEQUENCE TDGSGTALGW TVAFKNNYRN AHSATTWSGQ YVGGAEARIN TQWLLTSGTT DATA SEQUENCE EANAWKSTLV 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 3.958 3.960 -0.003 0.000 0.244 16 G C 0.000 174.769 174.900 -0.219 0.000 0.946 16 G CA 0.000 45.068 45.100 -0.054 0.000 0.502 17 I N 2.287 122.523 120.570 -0.557 0.000 2.353 17 I HA 0.033 4.201 4.170 -0.003 0.000 0.248 17 I C 1.114 177.172 176.117 -0.099 0.000 1.119 17 I CA 0.953 61.971 61.300 -0.469 0.000 1.417 17 I CB -0.284 37.283 38.000 -0.721 0.000 1.078 17 I HN 0.097 nan 8.210 nan 0.000 0.421 18 T N 1.611 116.043 114.554 -0.204 0.000 2.928 18 T HA 0.404 4.752 4.350 -0.003 0.000 0.305 18 T C 0.311 174.921 174.700 -0.150 0.000 1.035 18 T CA 0.761 62.752 62.100 -0.182 0.000 1.145 18 T CB 0.732 69.492 68.868 -0.179 0.000 0.963 18 T HN 0.666 nan 8.240 nan 0.000 0.545 19 G N 2.235 110.911 108.800 -0.208 0.000 2.320 19 G HA2 0.236 4.194 3.960 -0.003 0.000 0.274 19 G HA3 0.236 4.194 3.960 -0.003 0.000 0.274 19 G C -0.950 173.717 174.900 -0.388 0.000 1.324 19 G CA -0.946 43.965 45.100 -0.315 0.000 0.957 19 G HN 0.680 nan 8.290 nan 0.000 0.481 20 T N 0.947 115.210 114.554 -0.485 0.000 2.758 20 T HA 0.608 4.956 4.350 -0.003 0.000 0.285 20 T C -1.010 173.302 174.700 -0.646 0.000 0.981 20 T CA 0.182 61.990 62.100 -0.487 0.000 0.965 20 T CB 0.673 69.313 68.868 -0.380 0.000 0.927 20 T HN 0.456 nan 8.240 nan 0.000 0.448 21 W N 1.976 122.955 121.300 -0.534 0.000 2.799 21 W HA 0.687 5.346 4.660 -0.002 0.000 0.349 21 W C -1.075 175.226 176.519 -0.362 0.000 1.100 21 W CA -0.934 56.252 57.345 -0.265 0.000 1.174 21 W CB 1.114 30.572 29.460 -0.003 0.000 1.427 21 W HN 0.534 nan 8.180 nan 0.000 0.547 22 Y N 1.666 122.294 120.300 0.547 0.000 2.492 22 Y HA 0.302 4.851 4.550 -0.003 0.000 0.346 22 Y C 0.357 176.448 175.900 0.320 0.000 0.997 22 Y CA -1.329 56.989 58.100 0.363 0.000 1.025 22 Y CB 1.357 39.922 38.460 0.175 0.000 1.263 22 Y HN 0.441 nan 8.280 nan 0.000 0.454 23 N N 0.492 119.324 118.700 0.220 0.000 2.643 23 N HA 0.106 4.844 4.740 -0.003 0.000 0.305 23 N C 0.766 176.293 175.510 0.029 0.000 1.283 23 N CA -0.659 52.300 53.050 -0.151 0.000 0.946 23 N CB 0.302 38.378 38.487 -0.685 0.000 1.149 23 N HN 0.634 nan 8.380 nan 0.000 0.600 24 Q N -0.484 119.313 119.800 -0.005 0.000 2.369 24 Q HA 0.035 4.373 4.340 -0.003 0.000 0.206 24 Q C 0.947 176.974 176.000 0.045 0.000 0.963 24 Q CA 1.234 57.059 55.803 0.036 0.000 0.894 24 Q CB -0.448 28.316 28.738 0.042 0.000 0.965 24 Q HN 0.735 nan 8.270 nan 0.000 0.475 25 L N -0.245 121.009 121.223 0.052 0.000 2.567 25 L HA 0.277 4.615 4.340 -0.003 0.000 0.225 25 L C 1.147 178.058 176.870 0.069 0.000 1.119 25 L CA 0.455 55.333 54.840 0.063 0.000 0.871 25 L CB 0.028 42.136 42.059 0.080 0.000 1.036 25 L HN 0.441 nan 8.230 nan 0.000 0.459 26 G N -0.282 108.570 108.800 0.087 0.000 2.141 26 G HA2 -0.256 3.702 3.960 -0.003 0.000 0.242 26 G HA3 -0.256 3.702 3.960 -0.003 0.000 0.242 26 G C 0.236 175.225 174.900 0.148 0.000 0.982 26 G CA 0.235 45.399 45.100 0.107 0.000 0.662 26 G HN 0.312 nan 8.290 nan 0.000 0.527 27 S N 0.266 116.051 115.700 0.142 0.000 2.592 27 S HA 0.609 5.077 4.470 -0.003 0.000 0.271 27 S C 0.389 175.043 174.600 0.090 0.000 1.326 27 S CA 0.311 58.562 58.200 0.085 0.000 1.024 27 S CB 1.538 64.790 63.200 0.087 0.000 0.921 27 S HN 0.456 nan 8.310 nan 0.000 0.527 28 T N 2.875 117.384 114.554 -0.076 0.000 2.779 28 T HA 0.442 4.790 4.350 -0.003 0.000 0.280 28 T C -1.015 173.507 174.700 -0.296 0.000 0.987 28 T CA -0.326 61.698 62.100 -0.127 0.000 0.966 28 T CB 0.325 69.148 68.868 -0.075 0.000 0.933 28 T HN 0.458 nan 8.240 nan 0.000 0.442 29 F N 4.991 124.714 119.950 -0.379 0.000 2.347 29 F HA 0.615 5.140 4.527 -0.003 0.000 0.366 29 F C -1.144 174.473 175.800 -0.304 0.000 1.107 29 F CA -2.027 55.727 58.000 -0.410 0.000 1.058 29 F CB 0.160 38.843 39.000 -0.527 0.000 1.236 29 F HN 0.442 nan 8.300 nan 0.000 0.456 30 I N 7.490 127.832 120.570 -0.380 0.000 2.330 30 I HA 0.468 4.636 4.170 -0.003 0.000 0.289 30 I C -0.832 174.970 176.117 -0.525 0.000 1.001 30 I CA -0.901 60.145 61.300 -0.424 0.000 1.193 30 I CB 1.520 39.373 38.000 -0.246 0.000 1.345 30 I HN 0.415 nan 8.210 nan 0.000 0.461 31 V N 5.363 124.894 119.914 -0.639 0.000 3.007 31 V HA 0.609 4.727 4.120 -0.003 0.000 0.311 31 V C -0.687 175.179 176.094 -0.380 0.000 1.120 31 V CA -0.019 61.915 62.300 -0.610 0.000 0.980 31 V CB 2.798 33.971 31.823 -1.083 0.000 1.033 31 V HN 0.716 nan 8.190 nan 0.000 0.429 32 T N 4.933 119.320 114.554 -0.278 0.000 2.881 32 T HA 0.710 5.058 4.350 -0.003 0.000 0.291 32 T C -0.473 174.122 174.700 -0.176 0.000 0.990 32 T CA 0.089 62.070 62.100 -0.199 0.000 0.976 32 T CB 1.306 70.094 68.868 -0.135 0.000 0.970 32 T HN 1.130 nan 8.240 nan 0.000 0.438 33 A N 2.852 125.546 122.820 -0.211 0.000 2.260 33 A HA 0.781 5.099 4.320 -0.003 0.000 0.308 33 A C 0.695 178.267 177.584 -0.020 0.000 1.254 33 A CA -0.542 51.366 52.037 -0.216 0.000 0.874 33 A CB 0.373 19.014 19.000 -0.599 0.000 1.153 33 A HN 0.905 nan 8.150 nan 0.000 0.527 34 G N 0.212 109.085 108.800 0.122 0.000 2.462 34 G HA2 0.523 4.481 3.960 -0.003 0.000 0.319 34 G HA3 0.523 4.481 3.960 -0.003 0.000 0.319 34 G C 1.080 176.074 174.900 0.158 0.000 1.171 34 G CA 0.068 45.232 45.100 0.107 0.000 0.920 34 G HN 1.309 nan 8.290 nan 0.000 0.499 35 A N 1.016 123.885 122.820 0.081 0.000 1.894 35 A HA -0.250 4.068 4.320 -0.003 0.000 0.220 35 A C 1.977 179.576 177.584 0.026 0.000 1.237 35 A CA 2.677 54.747 52.037 0.055 0.000 0.660 35 A CB -0.811 18.205 19.000 0.026 0.000 0.835 35 A HN 0.692 nan 8.150 nan 0.000 0.461 36 D N -1.829 118.575 120.400 0.007 0.000 2.384 36 D HA 0.232 4.870 4.640 -0.003 0.000 0.222 36 D C 1.237 177.468 176.300 -0.116 0.000 0.976 36 D CA 1.272 55.250 54.000 -0.037 0.000 0.915 36 D CB -0.822 39.971 40.800 -0.012 0.000 0.896 36 D HN 1.230 nan 8.370 nan 0.000 0.523 37 G N -0.834 107.843 108.800 -0.206 0.000 2.159 37 G HA2 -0.088 3.870 3.960 -0.003 0.000 0.227 37 G HA3 -0.088 3.870 3.960 -0.003 0.000 0.227 37 G C 0.348 175.187 174.900 -0.102 0.000 0.986 37 G CA 0.049 44.818 45.100 -0.552 0.000 0.651 37 G HN 0.805 nan 8.290 nan 0.000 0.523 38 A N 0.087 122.974 122.820 0.112 0.000 2.327 38 A HA 0.804 5.122 4.320 -0.003 0.000 0.283 38 A C -0.324 177.400 177.584 0.234 0.000 1.127 38 A CA -0.198 51.933 52.037 0.156 0.000 0.810 38 A CB 0.970 20.021 19.000 0.084 0.000 1.066 38 A HN 0.789 nan 8.150 nan 0.000 0.492 39 L N 2.224 123.549 121.223 0.170 0.000 2.333 39 L HA 0.680 5.018 4.340 -0.003 0.000 0.280 39 L C 0.566 177.456 176.870 0.033 0.000 1.004 39 L CA 0.294 55.181 54.840 0.078 0.000 0.820 39 L CB 1.521 43.647 42.059 0.112 0.000 1.247 39 L HN 0.952 nan 8.230 nan 0.000 0.416 40 T N -0.064 114.472 114.554 -0.031 0.000 2.896 40 T HA 0.991 5.339 4.350 -0.003 0.000 0.297 40 T C -0.176 174.470 174.700 -0.090 0.000 1.108 40 T CA -0.071 62.010 62.100 -0.031 0.000 1.004 40 T CB 2.442 71.300 68.868 -0.016 0.000 1.159 40 T HN 0.963 nan 8.240 nan 0.000 0.499 41 G N 0.277 109.039 108.800 -0.064 0.000 2.441 41 G HA2 0.457 4.415 3.960 -0.003 0.000 0.222 41 G HA3 0.457 4.415 3.960 -0.003 0.000 0.222 41 G C -1.172 173.711 174.900 -0.028 0.000 1.254 41 G CA -0.158 44.887 45.100 -0.091 0.000 0.959 41 G HN 0.978 nan 8.290 nan 0.000 0.474 42 T N -0.163 114.376 114.554 -0.024 0.000 2.952 42 T HA 0.605 4.953 4.350 -0.003 0.000 0.305 42 T C -2.071 172.701 174.700 0.121 0.000 1.064 42 T CA -0.199 61.931 62.100 0.049 0.000 1.008 42 T CB 1.596 70.460 68.868 -0.006 0.000 1.078 42 T HN 0.629 nan 8.240 nan 0.000 0.459 43 Y N 2.066 122.421 120.300 0.092 0.000 2.376 43 Y HA 0.588 5.137 4.550 -0.001 0.000 0.340 43 Y C -0.257 175.799 175.900 0.260 0.000 0.965 43 Y CA -0.804 57.380 58.100 0.140 0.000 1.078 43 Y CB 1.513 40.026 38.460 0.087 0.000 1.193 43 Y HN 0.600 nan 8.280 nan 0.000 0.452 44 E N 3.732 123.894 120.200 -0.063 0.000 2.220 44 E HA 0.348 4.696 4.350 -0.003 0.000 0.256 44 E C -1.389 175.272 176.600 0.102 0.000 0.881 44 E CA -0.460 56.029 56.400 0.149 0.000 0.766 44 E CB 1.262 31.003 29.700 0.069 0.000 1.187 44 E HN 0.543 nan 8.360 nan 0.000 0.419 45 S N 2.565 118.487 115.700 0.370 0.000 2.562 45 S HA 0.476 4.944 4.470 -0.003 0.000 0.275 45 S C 0.665 175.365 174.600 0.167 0.000 1.281 45 S CA 0.188 58.571 58.200 0.304 0.000 1.045 45 S CB 1.311 64.694 63.200 0.305 0.000 0.962 45 S HN 0.660 nan 8.310 nan 0.000 0.503 46 A N 3.591 126.481 122.820 0.117 0.000 2.095 46 A HA 0.380 4.698 4.320 -0.003 0.000 0.212 46 A C 0.675 178.287 177.584 0.047 0.000 1.162 46 A CA 0.622 52.705 52.037 0.076 0.000 0.753 46 A CB -0.183 18.861 19.000 0.073 0.000 0.840 46 A HN 1.063 nan 8.150 nan 0.000 0.468 47 V N -4.713 115.222 119.914 0.035 0.000 3.001 47 V HA 0.878 4.996 4.120 -0.003 0.000 0.314 47 V C 0.308 176.361 176.094 -0.068 0.000 1.099 47 V CA -0.242 62.053 62.300 -0.009 0.000 0.989 47 V CB 0.737 32.556 31.823 -0.008 0.000 1.040 47 V HN 1.902 nan 8.190 nan 0.000 0.434 48 G N 2.257 111.006 108.800 -0.085 0.000 2.681 48 G HA2 -0.210 3.748 3.960 -0.003 0.000 0.220 48 G HA3 -0.210 3.748 3.960 -0.003 0.000 0.220 48 G C -0.331 174.494 174.900 -0.124 0.000 1.353 48 G CA 0.175 45.189 45.100 -0.144 0.000 0.872 48 G HN 1.765 nan 8.290 nan 0.000 0.557 49 N N 1.345 119.950 118.700 -0.158 0.000 2.968 49 N HA 0.597 5.335 4.740 -0.003 0.000 0.271 49 N C 0.020 175.495 175.510 -0.059 0.000 1.174 49 N CA 0.955 53.953 53.050 -0.087 0.000 1.096 49 N CB -0.373 38.071 38.487 -0.072 0.000 1.403 49 N HN 1.558 nan 8.380 nan 0.000 0.522 50 A N 1.796 124.628 122.820 0.019 0.000 2.540 50 A HA 0.607 4.925 4.320 -0.003 0.000 0.297 50 A C -1.176 176.537 177.584 0.216 0.000 1.056 50 A CA -0.770 51.378 52.037 0.185 0.000 0.700 50 A CB 1.209 20.250 19.000 0.068 0.000 1.280 50 A HN 0.469 nan 8.150 nan 0.000 0.398 51 E N 1.654 122.034 120.200 0.300 0.000 2.307 51 E HA 0.573 4.921 4.350 -0.003 0.000 0.280 51 E C -0.138 176.494 176.600 0.054 0.000 0.900 51 E CA 0.189 56.650 56.400 0.101 0.000 0.790 51 E CB 1.532 31.226 29.700 -0.011 0.000 1.261 51 E HN 1.448 nan 8.360 nan 0.000 0.405 52 S N 1.920 117.616 115.700 -0.007 0.000 3.443 52 S HA -0.222 4.246 4.470 -0.003 0.000 0.635 52 S C -0.413 174.203 174.600 0.026 0.000 2.555 52 S CA 0.659 58.848 58.200 -0.018 0.000 2.778 52 S CB -0.077 63.108 63.200 -0.025 0.000 0.331 52 S HN 0.660 nan 8.310 nan 0.000 1.765 53 R N -0.098 120.380 120.500 -0.037 0.000 2.457 53 R HA 0.613 4.951 4.340 -0.003 0.000 0.284 53 R C -1.161 174.993 176.300 -0.243 0.000 1.024 53 R CA -0.220 55.884 56.100 0.008 0.000 1.025 53 R CB 0.670 30.985 30.300 0.024 0.000 1.063 53 R HN 0.487 nan 8.270 nan 0.000 0.493 54 Y N -0.355 120.015 120.300 0.116 0.000 2.512 54 Y HA 0.273 4.820 4.550 -0.004 0.000 0.348 54 Y C 0.016 175.936 175.900 0.034 0.000 0.990 54 Y CA -1.055 57.079 58.100 0.058 0.000 1.033 54 Y CB 1.583 40.037 38.460 -0.010 0.000 1.259 54 Y HN 0.180 nan 8.280 nan 0.000 0.461 55 V N 4.329 124.336 119.914 0.154 0.000 2.715 55 V HA 0.226 4.344 4.120 -0.003 0.000 0.299 55 V C -0.240 175.910 176.094 0.093 0.000 1.054 55 V CA -0.163 62.191 62.300 0.091 0.000 1.077 55 V CB 0.575 32.432 31.823 0.057 0.000 0.972 55 V HN 0.577 nan 8.190 nan 0.000 0.484 56 L N 2.994 124.267 121.223 0.083 0.000 2.370 56 L HA 0.998 5.336 4.340 -0.003 0.000 0.266 56 L C -0.505 176.421 176.870 0.092 0.000 1.002 56 L CA -0.144 54.759 54.840 0.105 0.000 0.818 56 L CB 2.372 44.496 42.059 0.108 0.000 1.325 56 L HN 0.530 nan 8.230 nan 0.000 0.418 57 T N 0.622 115.258 114.554 0.137 0.000 2.900 57 T HA 0.916 5.264 4.350 -0.003 0.000 0.303 57 T C -0.503 174.318 174.700 0.200 0.000 1.142 57 T CA 0.125 62.302 62.100 0.129 0.000 1.007 57 T CB 1.554 70.475 68.868 0.088 0.000 1.156 57 T HN 1.329 nan 8.240 nan 0.000 0.490 58 G N 2.407 111.321 108.800 0.191 0.000 2.634 58 G HA2 0.713 4.671 3.960 -0.003 0.000 0.309 58 G HA3 0.713 4.671 3.960 -0.003 0.000 0.309 58 G C -2.005 173.014 174.900 0.198 0.000 1.299 58 G CA -0.783 44.459 45.100 0.237 0.000 0.798 58 G HN 0.716 nan 8.290 nan 0.000 0.490 59 R N -1.060 119.572 120.500 0.221 0.000 2.740 59 R HA 0.576 4.914 4.340 -0.003 0.000 0.273 59 R C -1.665 174.801 176.300 0.278 0.000 0.998 59 R CA -0.668 55.548 56.100 0.194 0.000 0.900 59 R CB 1.729 32.085 30.300 0.093 0.000 1.223 59 R HN 0.883 nan 8.270 nan 0.000 0.466 60 Y N -2.139 118.199 120.300 0.064 0.000 2.615 60 Y HA 0.466 5.013 4.550 -0.004 0.000 0.341 60 Y C -0.786 175.144 175.900 0.050 0.000 1.089 60 Y CA -1.693 56.446 58.100 0.066 0.000 1.049 60 Y CB 1.023 39.514 38.460 0.050 0.000 1.296 60 Y HN 0.457 nan 8.280 nan 0.000 0.470 61 D N 1.182 121.615 120.400 0.055 0.000 2.338 61 D HA 0.149 4.787 4.640 -0.003 0.000 0.255 61 D C 0.605 176.849 176.300 -0.094 0.000 1.237 61 D CA 0.291 54.259 54.000 -0.053 0.000 0.883 61 D CB 0.975 41.804 40.800 0.050 0.000 1.087 61 D HN 0.684 nan 8.370 nan 0.000 0.485 62 S N 2.315 117.826 115.700 -0.314 0.000 2.603 62 S HA 0.249 4.717 4.470 -0.003 0.000 0.220 62 S C 0.784 175.372 174.600 -0.020 0.000 0.967 62 S CA -0.123 57.940 58.200 -0.230 0.000 0.920 62 S CB 0.231 63.221 63.200 -0.350 0.000 0.773 62 S HN 0.492 nan 8.310 nan 0.000 0.529 63 A N 2.247 125.066 122.820 -0.002 0.000 3.370 63 A HA 0.584 4.902 4.320 -0.003 0.000 0.295 63 A C -2.808 174.803 177.584 0.046 0.000 1.030 63 A CA -1.253 50.801 52.037 0.028 0.000 0.883 63 A CB 0.285 19.289 19.000 0.007 0.000 1.191 63 A HN 0.312 nan 8.150 nan 0.000 0.507 64 P HA 0.334 nan 4.420 nan 0.000 0.270 64 P C 0.558 177.897 177.300 0.064 0.000 1.223 64 P CA 0.129 63.279 63.100 0.084 0.000 0.785 64 P CB 0.638 32.412 31.700 0.123 0.000 0.923 65 A N 1.779 124.632 122.820 0.056 0.000 2.555 65 A HA 0.150 4.468 4.320 -0.003 0.000 0.233 65 A C 1.168 178.780 177.584 0.047 0.000 1.060 65 A CA 0.642 52.705 52.037 0.044 0.000 0.759 65 A CB -0.731 18.292 19.000 0.040 0.000 0.995 65 A HN 0.634 nan 8.150 nan 0.000 0.506 66 T N -0.846 113.731 114.554 0.039 0.000 3.278 66 T HA 0.173 4.521 4.350 -0.003 0.000 0.251 66 T C 0.045 174.765 174.700 0.034 0.000 1.039 66 T CA 0.477 62.600 62.100 0.039 0.000 0.935 66 T CB -0.388 68.500 68.868 0.033 0.000 1.034 66 T HN 0.731 nan 8.240 nan 0.000 0.575 67 D N 0.577 120.996 120.400 0.032 0.000 2.587 67 D HA 0.305 4.943 4.640 -0.003 0.000 0.233 67 D C 1.472 177.788 176.300 0.026 0.000 1.213 67 D CA -0.427 53.589 54.000 0.026 0.000 0.827 67 D CB -0.561 40.253 40.800 0.023 0.000 1.006 67 D HN 0.334 nan 8.370 nan 0.000 0.490 68 G N -0.381 108.437 108.800 0.029 0.000 2.162 68 G HA2 -0.308 3.650 3.960 -0.003 0.000 0.260 68 G HA3 -0.308 3.650 3.960 -0.003 0.000 0.260 68 G C 0.501 175.415 174.900 0.024 0.000 0.976 68 G CA 0.318 45.432 45.100 0.025 0.000 0.655 68 G HN 0.472 nan 8.290 nan 0.000 0.533 69 S N 0.253 115.972 115.700 0.032 0.000 2.584 69 S HA 0.526 4.994 4.470 -0.003 0.000 0.270 69 S C 1.280 175.906 174.600 0.042 0.000 1.346 69 S CA 0.312 58.533 58.200 0.035 0.000 1.018 69 S CB 0.883 64.108 63.200 0.041 0.000 0.899 69 S HN 1.209 nan 8.310 nan 0.000 0.542 70 G N 0.829 109.655 108.800 0.042 0.000 2.563 70 G HA2 0.410 4.368 3.960 -0.003 0.000 0.283 70 G HA3 0.410 4.368 3.960 -0.003 0.000 0.283 70 G C -0.728 174.238 174.900 0.111 0.000 1.309 70 G CA -0.476 44.656 45.100 0.054 0.000 1.022 70 G HN 0.594 nan 8.290 nan 0.000 0.501 71 T N 0.843 115.504 114.554 0.179 0.000 2.753 71 T HA 0.541 4.889 4.350 -0.003 0.000 0.297 71 T C 0.539 175.368 174.700 0.215 0.000 0.981 71 T CA -0.025 62.214 62.100 0.232 0.000 0.956 71 T CB 0.990 70.070 68.868 0.352 0.000 0.936 71 T HN 0.783 nan 8.240 nan 0.000 0.463 72 A N 4.812 127.734 122.820 0.170 0.000 2.440 72 A HA 0.713 5.031 4.320 -0.003 0.000 0.251 72 A C 0.151 177.852 177.584 0.196 0.000 1.089 72 A CA -0.449 51.680 52.037 0.152 0.000 0.779 72 A CB -0.112 18.951 19.000 0.105 0.000 1.022 72 A HN 0.946 nan 8.150 nan 0.000 0.492 73 L N -0.277 121.066 121.223 0.200 0.000 2.630 73 L HA 1.048 5.386 4.340 -0.003 0.000 0.258 73 L C -0.289 176.710 176.870 0.215 0.000 1.072 73 L CA -0.603 54.387 54.840 0.250 0.000 0.885 73 L CB 1.747 43.987 42.059 0.302 0.000 1.502 73 L HN 1.090 nan 8.230 nan 0.000 0.406 74 G N -0.376 108.584 108.800 0.268 0.000 2.667 74 G HA2 0.612 4.571 3.960 -0.003 0.000 0.294 74 G HA3 0.612 4.571 3.960 -0.003 0.000 0.294 74 G C -2.455 172.640 174.900 0.325 0.000 1.467 74 G CA -0.200 45.001 45.100 0.168 0.000 0.852 74 G HN 1.255 nan 8.290 nan 0.000 0.521 75 W N -0.541 120.814 121.300 0.092 0.000 2.988 75 W HA 0.828 5.486 4.660 -0.004 0.000 0.355 75 W C -1.058 175.540 176.519 0.132 0.000 1.233 75 W CA -1.252 56.134 57.345 0.069 0.000 1.176 75 W CB 1.078 30.534 29.460 -0.007 0.000 1.477 75 W HN 0.619 nan 8.180 nan 0.000 0.582 76 T N 1.566 116.310 114.554 0.317 0.000 2.893 76 T HA 0.628 4.976 4.350 -0.003 0.000 0.293 76 T C -1.603 173.216 174.700 0.198 0.000 1.027 76 T CA -0.637 61.565 62.100 0.170 0.000 0.988 76 T CB 1.913 70.831 68.868 0.083 0.000 1.043 76 T HN 0.460 nan 8.240 nan 0.000 0.461 77 V N 2.000 121.963 119.914 0.081 0.000 2.525 77 V HA 0.742 4.860 4.120 -0.003 0.000 0.299 77 V C -0.216 175.675 176.094 -0.339 0.000 1.034 77 V CA -0.984 61.216 62.300 -0.167 0.000 0.863 77 V CB 1.653 33.238 31.823 -0.396 0.000 0.999 77 V HN 1.107 nan 8.190 nan 0.000 0.423 78 A N 4.377 127.050 122.820 -0.245 0.000 2.260 78 A HA 0.725 5.043 4.320 -0.003 0.000 0.308 78 A C -0.397 177.032 177.584 -0.258 0.000 1.254 78 A CA -0.261 51.681 52.037 -0.160 0.000 0.874 78 A CB -0.056 18.931 19.000 -0.022 0.000 1.153 78 A HN 0.699 nan 8.150 nan 0.000 0.527 79 F N 2.208 122.081 119.950 -0.128 0.000 2.668 79 F HA 0.196 4.719 4.527 -0.007 0.000 0.365 79 F C 1.039 176.865 175.800 0.044 0.000 1.165 79 F CA 0.740 58.546 58.000 -0.324 0.000 1.344 79 F CB -0.016 38.744 39.000 -0.400 0.000 1.658 79 F HN 0.538 nan 8.300 nan 0.000 0.620 80 K N 2.282 122.865 120.400 0.306 0.000 2.426 80 K HA 0.387 4.705 4.320 -0.003 0.000 0.254 80 K C -0.829 175.964 176.600 0.321 0.000 0.936 80 K CA -0.602 55.866 56.287 0.302 0.000 0.801 80 K CB 1.128 33.706 32.500 0.130 0.000 1.139 80 K HN 0.379 nan 8.250 nan 0.000 0.424 81 N N 1.730 120.552 118.700 0.204 0.000 3.343 81 N HA 0.137 4.875 4.740 -0.003 0.000 0.330 81 N C -0.255 175.219 175.510 -0.060 0.000 1.560 81 N CA -0.750 52.281 53.050 -0.032 0.000 0.752 81 N CB 0.002 38.278 38.487 -0.352 0.000 1.863 81 N HN 0.553 nan 8.380 nan 0.000 0.636 82 N N -1.823 116.764 118.700 -0.189 0.000 2.571 82 N HA 0.049 4.787 4.740 -0.003 0.000 0.189 82 N C -0.006 175.344 175.510 -0.267 0.000 1.154 82 N CA 0.632 53.529 53.050 -0.255 0.000 0.907 82 N CB -0.094 38.164 38.487 -0.382 0.000 0.977 82 N HN 0.358 nan 8.380 nan 0.000 0.449 83 Y N 0.074 120.351 120.300 -0.039 0.000 2.535 83 Y HA 0.271 4.819 4.550 -0.004 0.000 0.266 83 Y C 0.630 176.540 175.900 0.016 0.000 1.088 83 Y CA -0.049 58.042 58.100 -0.015 0.000 1.285 83 Y CB 0.531 38.975 38.460 -0.027 0.000 1.166 83 Y HN -0.062 nan 8.280 nan 0.000 0.525 84 R N -1.012 119.607 120.500 0.199 0.000 2.774 84 R HA 0.391 4.729 4.340 -0.003 0.000 0.279 84 R C -2.067 174.320 176.300 0.145 0.000 1.022 84 R CA -0.942 55.246 56.100 0.148 0.000 0.855 84 R CB 0.772 31.161 30.300 0.150 0.000 1.279 84 R HN -0.117 nan 8.270 nan 0.000 0.485 85 N N -0.231 118.490 118.700 0.035 0.000 2.500 85 N HA 0.421 5.159 4.740 -0.003 0.000 0.291 85 N C -0.769 174.591 175.510 -0.250 0.000 1.092 85 N CA -0.109 52.885 53.050 -0.094 0.000 0.890 85 N CB 2.324 40.674 38.487 -0.229 0.000 1.466 85 N HN 0.744 nan 8.380 nan 0.000 0.507 86 A N 2.157 124.901 122.820 -0.126 0.000 2.238 86 A HA 0.133 4.451 4.320 -0.003 0.000 0.210 86 A C 0.062 177.609 177.584 -0.062 0.000 1.179 86 A CA 0.266 52.247 52.037 -0.094 0.000 0.827 86 A CB -0.503 18.473 19.000 -0.039 0.000 0.856 86 A HN 0.819 nan 8.150 nan 0.000 0.488 87 H N 0.276 119.388 119.070 0.070 0.000 2.756 87 H HA -0.145 4.415 4.556 0.006 0.000 0.315 87 H C 0.094 175.441 175.328 0.031 0.000 1.210 87 H CA 0.821 56.896 56.048 0.044 0.000 1.150 87 H CB -2.160 27.616 29.762 0.023 0.000 1.463 87 H HN 0.807 nan 8.280 nan 0.000 0.427 88 S N -1.628 114.149 115.700 0.127 0.000 2.579 88 S HA 0.915 5.383 4.470 -0.003 0.000 0.272 88 S C -0.582 174.101 174.600 0.139 0.000 1.141 88 S CA -0.392 57.865 58.200 0.096 0.000 0.843 88 S CB 3.366 66.585 63.200 0.032 0.000 1.122 88 S HN 0.848 nan 8.310 nan 0.000 0.468 89 A N 1.071 123.941 122.820 0.085 0.000 2.449 89 A HA 0.844 5.162 4.320 -0.003 0.000 0.302 89 A C -0.503 177.072 177.584 -0.014 0.000 1.048 89 A CA -0.725 51.339 52.037 0.045 0.000 0.708 89 A CB 1.736 20.736 19.000 0.000 0.000 1.274 89 A HN 0.827 nan 8.150 nan 0.000 0.410 90 T N 1.907 116.419 114.554 -0.069 0.000 2.856 90 T HA 0.721 5.069 4.350 -0.003 0.000 0.283 90 T C -0.123 174.345 174.700 -0.388 0.000 1.008 90 T CA -0.160 61.741 62.100 -0.332 0.000 0.997 90 T CB 1.470 69.940 68.868 -0.662 0.000 0.992 90 T HN 0.993 nan 8.240 nan 0.000 0.454 91 T N 0.105 114.402 114.554 -0.429 0.000 2.841 91 T HA 0.596 4.944 4.350 -0.003 0.000 0.283 91 T C -0.966 173.433 174.700 -0.502 0.000 1.000 91 T CA -0.880 61.021 62.100 -0.331 0.000 0.977 91 T CB 1.128 69.894 68.868 -0.170 0.000 0.979 91 T HN 0.533 nan 8.240 nan 0.000 0.446 92 W N 1.804 122.707 121.300 -0.660 0.000 2.391 92 W HA 0.564 5.223 4.660 -0.003 0.000 0.311 92 W C 0.079 176.250 176.519 -0.580 0.000 1.087 92 W CA -0.813 56.095 57.345 -0.728 0.000 1.209 92 W CB 2.058 30.553 29.460 -1.608 0.000 1.273 92 W HN 0.627 nan 8.180 nan 0.000 0.482 93 S N 1.769 117.404 115.700 -0.110 0.000 2.552 93 S HA 0.836 5.304 4.470 -0.003 0.000 0.314 93 S C 0.069 174.683 174.600 0.023 0.000 1.099 93 S CA -0.103 58.071 58.200 -0.044 0.000 1.070 93 S CB 1.220 64.399 63.200 -0.034 0.000 0.998 93 S HN 0.733 nan 8.310 nan 0.000 0.474 94 G N 2.817 111.657 108.800 0.066 0.000 2.510 94 G HA2 0.541 4.499 3.960 -0.003 0.000 0.277 94 G HA3 0.541 4.499 3.960 -0.003 0.000 0.277 94 G C -2.166 172.814 174.900 0.134 0.000 1.223 94 G CA -0.717 44.448 45.100 0.108 0.000 0.887 94 G HN 0.756 nan 8.290 nan 0.000 0.485 95 Q N -1.248 118.641 119.800 0.149 0.000 2.377 95 Q HA 0.578 4.916 4.340 -0.003 0.000 0.279 95 Q C -1.945 174.158 176.000 0.172 0.000 1.049 95 Q CA -1.045 54.853 55.803 0.159 0.000 0.825 95 Q CB 2.686 31.495 28.738 0.117 0.000 1.401 95 Q HN 0.710 nan 8.270 nan 0.000 0.404 96 Y N 1.473 121.809 120.300 0.060 0.000 2.327 96 Y HA 0.529 5.077 4.550 -0.004 0.000 0.336 96 Y C -1.414 174.532 175.900 0.076 0.000 1.035 96 Y CA -0.557 57.561 58.100 0.030 0.000 1.165 96 Y CB 1.258 39.719 38.460 0.001 0.000 1.181 96 Y HN 0.491 nan 8.280 nan 0.000 0.494 97 V N 7.552 127.131 119.914 -0.559 0.000 2.376 97 V HA 0.502 4.620 4.120 -0.003 0.000 0.287 97 V C 0.639 176.301 176.094 -0.720 0.000 1.015 97 V CA -0.478 61.520 62.300 -0.504 0.000 0.834 97 V CB 0.915 32.639 31.823 -0.164 0.000 1.001 97 V HN 1.078 nan 8.190 nan 0.000 0.428 98 G N 2.661 111.008 108.800 -0.755 0.000 2.621 98 G HA2 0.685 4.643 3.960 -0.003 0.000 0.271 98 G HA3 0.685 4.643 3.960 -0.003 0.000 0.271 98 G C 0.318 175.174 174.900 -0.074 0.000 1.236 98 G CA 0.411 45.310 45.100 -0.334 0.000 0.958 98 G HN 1.546 nan 8.290 nan 0.000 0.512 99 G N -2.027 106.794 108.800 0.035 0.000 2.343 99 G HA2 0.413 4.371 3.960 -0.003 0.000 0.562 99 G HA3 0.413 4.371 3.960 -0.003 0.000 0.562 99 G C 0.900 175.827 174.900 0.044 0.000 1.269 99 G CA 0.490 45.610 45.100 0.033 0.000 1.011 99 G HN 1.631 nan 8.290 nan 0.000 0.498 100 A N -0.994 121.846 122.820 0.033 0.000 1.902 100 A HA 0.209 4.527 4.320 -0.003 0.000 0.217 100 A C 1.259 178.867 177.584 0.040 0.000 1.181 100 A CA 2.289 54.345 52.037 0.031 0.000 0.623 100 A CB -0.230 18.784 19.000 0.024 0.000 0.818 100 A HN 0.572 nan 8.150 nan 0.000 0.443 101 E N 0.478 120.707 120.200 0.047 0.000 2.674 101 E HA 0.468 4.816 4.350 -0.003 0.000 0.240 101 E C -0.324 176.333 176.600 0.095 0.000 1.213 101 E CA -0.067 56.373 56.400 0.067 0.000 1.357 101 E CB -0.012 29.722 29.700 0.057 0.000 1.467 101 E HN 0.455 nan 8.360 nan 0.000 0.448 102 A N 2.736 125.632 122.820 0.126 0.000 2.477 102 A HA 0.388 4.706 4.320 -0.003 0.000 0.246 102 A C 0.588 178.396 177.584 0.374 0.000 1.078 102 A CA -0.152 52.005 52.037 0.200 0.000 0.770 102 A CB 0.327 19.500 19.000 0.288 0.000 1.011 102 A HN 0.449 nan 8.150 nan 0.000 0.494 103 R N 1.455 122.139 120.500 0.308 0.000 2.774 103 R HA 0.738 5.076 4.340 -0.003 0.000 0.272 103 R C -1.805 174.612 176.300 0.196 0.000 1.000 103 R CA -0.808 55.504 56.100 0.353 0.000 0.906 103 R CB 1.346 31.778 30.300 0.220 0.000 1.227 103 R HN 0.452 nan 8.270 nan 0.000 0.468 104 I N 2.281 122.951 120.570 0.166 0.000 2.411 104 I HA 0.257 4.425 4.170 -0.003 0.000 0.284 104 I C -0.804 175.487 176.117 0.289 0.000 1.012 104 I CA -0.990 60.380 61.300 0.116 0.000 1.119 104 I CB 1.733 39.658 38.000 -0.124 0.000 1.261 104 I HN 0.444 nan 8.210 nan 0.000 0.448 105 N N 5.133 123.966 118.700 0.222 0.000 2.422 105 N HA 0.403 5.141 4.740 -0.003 0.000 0.266 105 N C -0.255 175.395 175.510 0.234 0.000 1.007 105 N CA -0.145 53.038 53.050 0.221 0.000 0.941 105 N CB 1.940 40.509 38.487 0.138 0.000 1.115 105 N HN 0.625 nan 8.380 nan 0.000 0.492 106 T N -0.959 113.773 114.554 0.298 0.000 2.906 106 T HA 0.501 4.849 4.350 -0.003 0.000 0.295 106 T C -0.678 174.157 174.700 0.225 0.000 1.075 106 T CA -0.908 61.362 62.100 0.284 0.000 1.005 106 T CB 2.038 71.177 68.868 0.451 0.000 1.136 106 T HN 0.294 nan 8.240 nan 0.000 0.498 107 Q N 1.138 121.004 119.800 0.110 0.000 2.342 107 Q HA 0.551 4.889 4.340 -0.003 0.000 0.267 107 Q C -0.990 174.957 176.000 -0.087 0.000 1.038 107 Q CA -0.981 54.795 55.803 -0.044 0.000 0.832 107 Q CB 2.449 31.133 28.738 -0.090 0.000 1.323 107 Q HN 0.848 nan 8.270 nan 0.000 0.448 108 W N 1.707 122.857 121.300 -0.250 0.000 2.975 108 W HA 0.762 5.419 4.660 -0.006 0.000 0.342 108 W C -1.916 174.372 176.519 -0.386 0.000 1.168 108 W CA -1.120 55.911 57.345 -0.524 0.000 1.141 108 W CB 0.777 29.594 29.460 -1.072 0.000 1.445 108 W HN 0.421 nan 8.180 nan 0.000 0.560 109 L N 3.315 124.533 121.223 -0.008 0.000 2.406 109 L HA 0.351 4.689 4.340 -0.003 0.000 0.272 109 L C -0.951 175.929 176.870 0.015 0.000 0.980 109 L CA -0.970 53.874 54.840 0.007 0.000 0.831 109 L CB 1.845 43.859 42.059 -0.074 0.000 1.253 109 L HN 0.238 nan 8.230 nan 0.000 0.406 110 L N 3.259 124.554 121.223 0.119 0.000 2.276 110 L HA 0.579 4.917 4.340 -0.003 0.000 0.286 110 L C -0.355 176.502 176.870 -0.022 0.000 1.024 110 L CA 0.287 55.115 54.840 -0.020 0.000 0.826 110 L CB 1.393 43.410 42.059 -0.070 0.000 1.211 110 L HN 0.463 nan 8.230 nan 0.000 0.422 111 T N 3.560 118.090 114.554 -0.040 0.000 2.794 111 T HA 0.510 4.858 4.350 -0.003 0.000 0.280 111 T C -0.089 174.597 174.700 -0.023 0.000 0.987 111 T CA -0.281 61.798 62.100 -0.034 0.000 0.993 111 T CB 1.084 69.934 68.868 -0.030 0.000 0.939 111 T HN 0.655 nan 8.240 nan 0.000 0.449 112 S N 1.467 117.147 115.700 -0.033 0.000 2.565 112 S HA 0.626 5.094 4.470 -0.003 0.000 0.290 112 S C 0.675 175.266 174.600 -0.015 0.000 1.150 112 S CA -0.783 57.408 58.200 -0.015 0.000 1.058 112 S CB 1.214 64.394 63.200 -0.034 0.000 1.032 112 S HN 0.894 nan 8.310 nan 0.000 0.510 113 G N 2.436 111.243 108.800 0.011 0.000 2.356 113 G HA2 0.419 4.377 3.960 -0.003 0.000 0.273 113 G HA3 0.419 4.377 3.960 -0.003 0.000 0.273 113 G C 0.190 175.066 174.900 -0.039 0.000 1.213 113 G CA -0.217 44.874 45.100 -0.015 0.000 0.955 113 G HN 0.661 nan 8.290 nan 0.000 0.454 114 T N -0.406 114.118 114.554 -0.050 0.000 2.942 114 T HA 0.735 5.083 4.350 -0.003 0.000 0.289 114 T C 0.684 175.359 174.700 -0.042 0.000 1.044 114 T CA -0.240 61.825 62.100 -0.058 0.000 1.023 114 T CB 1.602 70.419 68.868 -0.085 0.000 1.123 114 T HN 0.667 nan 8.240 nan 0.000 0.512 115 T N -0.552 113.982 114.554 -0.033 0.000 2.788 115 T HA 0.290 4.638 4.350 -0.003 0.000 0.287 115 T C 1.187 175.887 174.700 0.000 0.000 1.007 115 T CA -0.631 61.460 62.100 -0.014 0.000 1.005 115 T CB 0.383 69.249 68.868 -0.004 0.000 1.012 115 T HN 0.723 nan 8.240 nan 0.000 0.530 116 E N 0.676 120.883 120.200 0.012 0.000 2.160 116 E HA -0.172 4.176 4.350 -0.003 0.000 0.195 116 E C 2.347 178.982 176.600 0.058 0.000 0.991 116 E CA 1.197 57.614 56.400 0.028 0.000 0.810 116 E CB -0.427 29.288 29.700 0.024 0.000 0.742 116 E HN 0.795 nan 8.360 nan 0.000 0.466 117 A N 1.544 124.402 122.820 0.062 0.000 2.014 117 A HA -0.094 4.224 4.320 -0.003 0.000 0.218 117 A C 1.694 179.389 177.584 0.185 0.000 1.163 117 A CA 0.911 53.014 52.037 0.110 0.000 0.652 117 A CB -0.020 19.033 19.000 0.088 0.000 0.808 117 A HN 0.076 nan 8.150 nan 0.000 0.449 118 N N -0.281 118.469 118.700 0.084 0.000 2.280 118 N HA 0.204 4.942 4.740 -0.003 0.000 0.192 118 N C 1.400 176.797 175.510 -0.189 0.000 1.109 118 N CA 0.759 53.786 53.050 -0.038 0.000 0.855 118 N CB 0.114 38.545 38.487 -0.092 0.000 0.974 118 N HN 0.411 nan 8.380 nan 0.000 0.482 119 A N 1.165 123.970 122.820 -0.026 0.000 2.076 119 A HA -0.131 4.187 4.320 -0.003 0.000 0.220 119 A C 1.874 179.436 177.584 -0.036 0.000 1.160 119 A CA 0.774 52.788 52.037 -0.038 0.000 0.653 119 A CB -0.918 18.096 19.000 0.024 0.000 0.801 119 A HN 0.634 nan 8.150 nan 0.000 0.455 120 W N 1.089 122.384 121.300 -0.009 0.000 2.421 120 W HA -0.094 4.564 4.660 -0.003 0.000 0.270 120 W C 0.805 177.317 176.519 -0.011 0.000 1.233 120 W CA 1.170 58.509 57.345 -0.011 0.000 1.226 120 W CB -0.469 28.985 29.460 -0.010 0.000 1.121 120 W HN 0.509 nan 8.180 nan 0.000 0.579 121 K N 1.156 120.982 120.400 -0.957 0.000 2.593 121 K HA 0.260 4.578 4.320 -0.003 0.000 0.208 121 K C 1.088 177.414 176.600 -0.457 0.000 1.051 121 K CA 0.515 56.242 56.287 -0.932 0.000 1.111 121 K CB -0.070 31.491 32.500 -1.565 0.000 0.849 121 K HN -0.046 nan 8.250 nan 0.000 0.479 122 S N -0.649 114.884 115.700 -0.277 0.000 2.558 122 S HA 0.036 4.504 4.470 -0.003 0.000 0.217 122 S C 0.298 174.831 174.600 -0.112 0.000 0.975 122 S CA -0.245 57.854 58.200 -0.169 0.000 0.912 122 S CB -0.029 63.103 63.200 -0.112 0.000 0.776 122 S HN 0.189 nan 8.310 nan 0.000 0.526 123 T N 2.465 116.958 114.554 -0.101 0.000 2.881 123 T HA 0.556 4.904 4.350 -0.003 0.000 0.291 123 T C -0.652 174.019 174.700 -0.048 0.000 0.990 123 T CA -0.571 61.494 62.100 -0.058 0.000 0.976 123 T CB 1.477 70.317 68.868 -0.047 0.000 0.970 123 T HN 0.168 nan 8.240 nan 0.000 0.438 124 L N 2.761 123.982 121.223 -0.003 0.000 2.379 124 L HA 0.782 5.120 4.340 -0.003 0.000 0.269 124 L C -0.126 176.717 176.870 -0.045 0.000 1.084 124 L CA -0.944 53.908 54.840 0.019 0.000 0.802 124 L CB 1.494 43.648 42.059 0.157 0.000 1.175 124 L HN 0.327 nan 8.230 nan 0.000 0.448 125 V N 1.569 121.326 119.914 -0.262 0.000 2.656 125 V HA 0.970 5.088 4.120 -0.003 0.000 0.307 125 V C -0.160 175.357 176.094 -0.962 0.000 1.051 125 V CA 0.128 62.098 62.300 -0.551 0.000 0.893 125 V CB 1.706 33.339 31.823 -0.318 0.000 0.999 125 V HN 0.862 nan 8.190 nan 0.000 0.426 126 G N 4.037 111.846 108.800 -1.651 0.000 2.619 126 G HA2 0.685 4.643 3.960 -0.003 0.000 0.305 126 G HA3 0.685 4.643 3.960 -0.003 0.000 0.305 126 G C -1.742 172.401 174.900 -1.261 0.000 1.330 126 G CA -0.383 43.798 45.100 -1.533 0.000 0.789 126 G HN 1.393 nan 8.290 nan 0.000 0.487 127 H N -1.187 117.548 119.070 -0.559 0.000 2.856 127 H HA 0.739 5.293 4.556 -0.003 0.000 0.355 127 H C -1.844 173.575 175.328 0.151 0.000 1.079 127 H CA -1.016 54.916 56.048 -0.193 0.000 1.240 127 H CB 2.278 31.967 29.762 -0.121 0.000 1.701 127 H HN 0.267 nan 8.280 nan 0.000 0.527 128 D N 2.160 122.803 120.400 0.404 0.000 2.350 128 D HA 0.387 5.025 4.640 -0.003 0.000 0.245 128 D C -0.457 175.968 176.300 0.209 0.000 1.036 128 D CA -0.554 53.628 54.000 0.304 0.000 0.848 128 D CB 2.239 43.229 40.800 0.317 0.000 1.307 128 D HN 0.618 nan 8.370 nan 0.000 0.469 129 T N 1.591 116.167 114.554 0.037 0.000 2.786 129 T HA 0.485 4.833 4.350 -0.003 0.000 0.283 129 T C -0.503 174.181 174.700 -0.027 0.000 0.992 129 T CA -0.454 61.704 62.100 0.098 0.000 0.954 129 T CB 0.263 69.217 68.868 0.143 0.000 0.934 129 T HN 0.072 nan 8.240 nan 0.000 0.440 130 F N 1.730 121.849 119.950 0.282 0.000 2.469 130 F HA 0.637 5.162 4.527 -0.004 0.000 0.332 130 F C 0.902 177.010 175.800 0.512 0.000 1.103 130 F CA -0.606 57.618 58.000 0.373 0.000 0.979 130 F CB 2.131 41.313 39.000 0.303 0.000 1.137 130 F HN 0.404 nan 8.300 nan 0.000 0.463 131 T N 1.753 116.751 114.554 0.741 0.000 2.906 131 T HA 0.396 4.744 4.350 -0.003 0.000 0.295 131 T C -0.415 174.559 174.700 0.458 0.000 1.075 131 T CA -1.206 61.262 62.100 0.613 0.000 1.005 131 T CB 2.124 71.195 68.868 0.339 0.000 1.136 131 T HN 0.334 nan 8.240 nan 0.000 0.498 132 K N 0.000 120.418 120.400 0.029 0.000 2.780 132 K HA 0.000 4.318 4.320 -0.003 0.000 0.191 132 K CA 0.000 56.142 56.287 -0.242 0.000 0.838 132 K CB 0.000 32.150 32.500 -0.583 0.000 1.064 132 K HN 0.000 nan 8.250 nan 0.000 0.543