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 1swt_1_B DATA FIRST_RESID 16 DATA SEQUENCE GITGTWYNQL GSTFIVTAGA DGALTGTYES AVGNAESRYV LTGRYDSAPA DATA SEQUENCE TDGSGTALGW TVAWKNNYRN AHSATTWSGQ YVGGAEARIN TQWLLTSGTT DATA SEQUENCE EANAWKSTLV GHATFTK 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 -0.000 0.000 0.244 16 G C 0.000 174.835 174.900 -0.108 0.000 0.946 16 G CA 0.000 45.081 45.100 -0.032 0.000 0.502 17 I N 2.152 122.502 120.570 -0.366 0.000 2.617 17 I HA 0.075 4.245 4.170 -0.000 0.000 0.256 17 I C 0.911 177.022 176.117 -0.010 0.000 1.167 17 I CA 0.876 62.021 61.300 -0.258 0.000 1.469 17 I CB -0.308 37.342 38.000 -0.583 0.000 1.098 17 I HN 0.119 nan 8.210 nan 0.000 0.436 18 T N 1.940 116.427 114.554 -0.112 0.000 2.888 18 T HA 0.430 4.780 4.350 -0.000 0.000 0.301 18 T C 0.406 175.050 174.700 -0.093 0.000 1.001 18 T CA 0.645 62.683 62.100 -0.102 0.000 1.147 18 T CB 0.951 69.747 68.868 -0.119 0.000 0.931 18 T HN 0.657 nan 8.240 nan 0.000 0.541 19 G N 2.432 111.148 108.800 -0.140 0.000 2.302 19 G HA2 0.214 4.174 3.960 -0.000 0.000 0.264 19 G HA3 0.214 4.174 3.960 -0.000 0.000 0.264 19 G C -0.968 173.719 174.900 -0.355 0.000 1.335 19 G CA -0.905 44.041 45.100 -0.257 0.000 0.982 19 G HN 0.692 nan 8.290 nan 0.000 0.473 20 T N 0.971 115.209 114.554 -0.526 0.000 2.770 20 T HA 0.607 4.957 4.350 -0.000 0.000 0.283 20 T C -1.124 172.983 174.700 -0.989 0.000 0.988 20 T CA 0.120 61.842 62.100 -0.630 0.000 0.957 20 T CB 0.785 69.387 68.868 -0.444 0.000 0.930 20 T HN 0.466 nan 8.240 nan 0.000 0.443 21 W N 2.239 122.908 121.300 -1.052 0.000 2.799 21 W HA 0.692 5.352 4.660 0.000 0.000 0.349 21 W C -1.001 175.020 176.519 -0.830 0.000 1.100 21 W CA -0.881 55.943 57.345 -0.867 0.000 1.174 21 W CB 1.128 30.107 29.460 -0.802 0.000 1.427 21 W HN 0.558 nan 8.180 nan 0.000 0.547 22 Y N 1.161 121.706 120.300 0.408 0.000 2.576 22 Y HA 0.460 5.010 4.550 -0.000 0.000 0.346 22 Y C 0.108 176.289 175.900 0.469 0.000 1.018 22 Y CA -1.517 56.804 58.100 0.369 0.000 1.050 22 Y CB 1.276 39.830 38.460 0.158 0.000 1.280 22 Y HN 0.435 nan 8.280 nan 0.000 0.474 23 N N -0.390 118.562 118.700 0.420 0.000 2.453 23 N HA 0.168 4.908 4.740 -0.000 0.000 0.290 23 N C 0.467 176.038 175.510 0.102 0.000 1.250 23 N CA -0.937 52.155 53.050 0.071 0.000 0.815 23 N CB 0.833 39.123 38.487 -0.328 0.000 1.381 23 N HN 0.634 nan 8.380 nan 0.000 0.510 24 Q N 0.189 120.011 119.800 0.036 0.000 2.291 24 Q HA -0.059 4.281 4.340 -0.000 0.000 0.206 24 Q C 1.184 177.213 176.000 0.048 0.000 0.976 24 Q CA 1.345 57.175 55.803 0.045 0.000 0.875 24 Q CB -0.572 28.186 28.738 0.033 0.000 0.927 24 Q HN 0.744 nan 8.270 nan 0.000 0.450 25 L N -0.305 120.951 121.223 0.055 0.000 2.313 25 L HA 0.127 4.467 4.340 -0.000 0.000 0.214 25 L C 1.356 178.271 176.870 0.075 0.000 1.119 25 L CA 0.756 55.633 54.840 0.061 0.000 0.809 25 L CB -0.204 41.895 42.059 0.067 0.000 0.933 25 L HN 0.513 nan 8.230 nan 0.000 0.449 26 G N -0.902 107.960 108.800 0.103 0.000 2.168 26 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.197 26 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.197 26 G C 0.224 175.205 174.900 0.135 0.000 0.997 26 G CA 0.036 45.201 45.100 0.108 0.000 0.658 26 G HN 0.240 nan 8.290 nan 0.000 0.513 27 S N 0.352 116.149 115.700 0.162 0.000 2.585 27 S HA 0.663 5.132 4.470 -0.000 0.000 0.273 27 S C 0.297 174.969 174.600 0.120 0.000 1.339 27 S CA 0.523 58.812 58.200 0.148 0.000 1.028 27 S CB 1.616 64.969 63.200 0.255 0.000 0.906 27 S HN 0.429 nan 8.310 nan 0.000 0.528 28 T N 2.566 117.079 114.554 -0.068 0.000 2.893 28 T HA 0.647 4.997 4.350 -0.000 0.000 0.293 28 T C -1.122 173.402 174.700 -0.295 0.000 1.027 28 T CA -0.526 61.517 62.100 -0.095 0.000 0.988 28 T CB 0.733 69.587 68.868 -0.023 0.000 1.043 28 T HN 0.520 nan 8.240 nan 0.000 0.461 29 F N 1.781 121.441 119.950 -0.483 0.000 2.581 29 F HA 0.848 5.375 4.527 0.000 0.000 0.311 29 F C -2.059 173.529 175.800 -0.353 0.000 1.113 29 F CA -1.320 56.377 58.000 -0.505 0.000 0.935 29 F CB 0.879 39.451 39.000 -0.712 0.000 1.232 29 F HN 0.376 nan 8.300 nan 0.000 0.445 30 I N 5.247 125.634 120.570 -0.304 0.000 2.378 30 I HA 0.650 4.819 4.170 -0.000 0.000 0.291 30 I C -0.734 175.245 176.117 -0.231 0.000 0.992 30 I CA -1.043 60.066 61.300 -0.319 0.000 1.154 30 I CB 1.957 39.835 38.000 -0.204 0.000 1.315 30 I HN 0.668 nan 8.210 nan 0.000 0.448 31 V N 1.577 121.329 119.914 -0.269 0.000 2.962 31 V HA 0.708 4.828 4.120 -0.000 0.000 0.313 31 V C -0.327 175.665 176.094 -0.170 0.000 1.099 31 V CA -0.548 61.628 62.300 -0.207 0.000 0.971 31 V CB 1.823 33.497 31.823 -0.248 0.000 1.028 31 V HN 0.655 nan 8.190 nan 0.000 0.430 32 T N 2.519 116.987 114.554 -0.143 0.000 2.809 32 T HA 0.740 5.090 4.350 -0.000 0.000 0.284 32 T C -0.077 174.541 174.700 -0.136 0.000 0.992 32 T CA -0.063 61.963 62.100 -0.123 0.000 0.957 32 T CB 1.441 70.259 68.868 -0.084 0.000 0.942 32 T HN 1.253 nan 8.240 nan 0.000 0.439 33 A N 2.893 125.606 122.820 -0.177 0.000 2.253 33 A HA 0.748 5.068 4.320 -0.000 0.000 0.316 33 A C 0.711 178.264 177.584 -0.051 0.000 1.327 33 A CA -0.647 51.246 52.037 -0.240 0.000 0.917 33 A CB 0.206 18.877 19.000 -0.548 0.000 1.162 33 A HN 0.922 nan 8.150 nan 0.000 0.535 34 G N 0.455 109.306 108.800 0.085 0.000 2.476 34 G HA2 0.493 4.453 3.960 -0.000 0.000 0.286 34 G HA3 0.493 4.453 3.960 -0.000 0.000 0.286 34 G C 1.065 176.073 174.900 0.181 0.000 1.177 34 G CA 0.069 45.235 45.100 0.111 0.000 0.870 34 G HN 1.261 nan 8.290 nan 0.000 0.528 35 A N 0.691 123.571 122.820 0.099 0.000 1.986 35 A HA -0.152 4.168 4.320 -0.000 0.000 0.220 35 A C 2.045 179.646 177.584 0.028 0.000 1.171 35 A CA 2.232 54.310 52.037 0.067 0.000 0.640 35 A CB -0.590 18.431 19.000 0.035 0.000 0.811 35 A HN 0.671 nan 8.150 nan 0.000 0.451 36 D N -0.842 119.576 120.400 0.031 0.000 2.345 36 D HA -0.213 4.427 4.640 -0.000 0.000 0.190 36 D C 1.534 177.827 176.300 -0.012 0.000 1.024 36 D CA 2.578 56.591 54.000 0.022 0.000 0.893 36 D CB -0.563 40.267 40.800 0.050 0.000 0.907 36 D HN 0.938 nan 8.370 nan 0.000 0.452 37 G N -1.500 107.286 108.800 -0.024 0.000 2.143 37 G HA2 -0.130 3.829 3.960 -0.000 0.000 0.249 37 G HA3 -0.130 3.829 3.960 -0.000 0.000 0.249 37 G C 0.296 175.274 174.900 0.131 0.000 0.981 37 G CA 0.890 45.869 45.100 -0.202 0.000 0.665 37 G HN 0.821 nan 8.290 nan 0.000 0.528 38 A N -0.569 122.390 122.820 0.231 0.000 2.306 38 A HA 0.893 5.213 4.320 -0.000 0.000 0.330 38 A C -0.602 177.083 177.584 0.168 0.000 1.146 38 A CA -0.547 51.599 52.037 0.182 0.000 0.827 38 A CB 1.304 20.358 19.000 0.090 0.000 1.178 38 A HN 0.794 nan 8.150 nan 0.000 0.490 39 L N 1.325 122.605 121.223 0.095 0.000 2.349 39 L HA 0.657 4.997 4.340 -0.000 0.000 0.278 39 L C -0.227 176.632 176.870 -0.018 0.000 0.996 39 L CA 0.347 55.185 54.840 -0.003 0.000 0.825 39 L CB 1.710 43.771 42.059 0.003 0.000 1.243 39 L HN 0.766 nan 8.230 nan 0.000 0.412 40 T N 1.704 116.225 114.554 -0.055 0.000 2.952 40 T HA 0.904 5.254 4.350 -0.000 0.000 0.305 40 T C -0.059 174.596 174.700 -0.074 0.000 1.064 40 T CA -0.458 61.612 62.100 -0.049 0.000 1.008 40 T CB 2.102 70.954 68.868 -0.027 0.000 1.078 40 T HN 0.867 nan 8.240 nan 0.000 0.459 41 G N 1.423 110.183 108.800 -0.067 0.000 2.392 41 G HA2 0.634 4.594 3.960 -0.000 0.000 0.260 41 G HA3 0.634 4.594 3.960 -0.000 0.000 0.260 41 G C -1.120 173.758 174.900 -0.037 0.000 1.226 41 G CA -0.032 45.029 45.100 -0.065 0.000 0.913 41 G HN 1.072 nan 8.290 nan 0.000 0.483 42 T N -2.825 111.717 114.554 -0.020 0.000 2.896 42 T HA 0.697 5.047 4.350 -0.000 0.000 0.297 42 T C -1.787 172.967 174.700 0.089 0.000 1.108 42 T CA -0.633 61.487 62.100 0.033 0.000 1.004 42 T CB 2.497 71.376 68.868 0.019 0.000 1.159 42 T HN 1.131 nan 8.240 nan 0.000 0.499 43 Y N 0.221 120.536 120.300 0.026 0.000 2.425 43 Y HA 0.624 5.174 4.550 0.000 0.000 0.344 43 Y C -0.519 175.510 175.900 0.215 0.000 0.969 43 Y CA -0.849 57.298 58.100 0.079 0.000 1.052 43 Y CB 2.099 40.552 38.460 -0.011 0.000 1.215 43 Y HN 0.970 nan 8.280 nan 0.000 0.451 44 E N 3.253 123.532 120.200 0.132 0.000 2.165 44 E HA 0.392 4.742 4.350 -0.000 0.000 0.266 44 E C -1.376 175.413 176.600 0.316 0.000 0.889 44 E CA -0.533 56.032 56.400 0.275 0.000 0.756 44 E CB 1.370 31.138 29.700 0.113 0.000 1.131 44 E HN 0.528 nan 8.360 nan 0.000 0.411 45 S N 2.655 118.634 115.700 0.464 0.000 2.475 45 S HA 0.426 4.896 4.470 -0.000 0.000 0.281 45 S C 0.623 175.324 174.600 0.169 0.000 1.198 45 S CA -0.036 58.372 58.200 0.346 0.000 1.063 45 S CB 1.212 64.529 63.200 0.195 0.000 0.972 45 S HN 0.654 nan 8.310 nan 0.000 0.486 46 A N 4.032 126.930 122.820 0.130 0.000 2.169 46 A HA 0.341 4.661 4.320 -0.000 0.000 0.212 46 A C 0.762 178.368 177.584 0.035 0.000 1.153 46 A CA 0.715 52.798 52.037 0.076 0.000 0.756 46 A CB -0.327 18.719 19.000 0.077 0.000 0.813 46 A HN 1.090 nan 8.150 nan 0.000 0.471 47 V N -5.562 114.356 119.914 0.006 0.000 3.102 47 V HA 0.908 5.028 4.120 -0.000 0.000 0.312 47 V C 0.124 176.139 176.094 -0.131 0.000 1.135 47 V CA -0.264 62.007 62.300 -0.047 0.000 1.022 47 V CB 0.922 32.717 31.823 -0.047 0.000 1.056 47 V HN 1.883 nan 8.190 nan 0.000 0.436 48 G N 1.293 110.010 108.800 -0.138 0.000 2.631 48 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.504 48 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.504 48 G C -0.347 174.452 174.900 -0.168 0.000 1.306 48 G CA -0.038 44.937 45.100 -0.209 0.000 0.897 48 G HN 1.578 nan 8.290 nan 0.000 0.520 49 N N 0.957 119.539 118.700 -0.196 0.000 2.895 49 N HA 0.495 5.235 4.740 -0.000 0.000 0.277 49 N C 0.073 175.518 175.510 -0.109 0.000 1.185 49 N CA 0.446 53.426 53.050 -0.118 0.000 1.106 49 N CB -0.380 38.050 38.487 -0.096 0.000 1.422 49 N HN 1.229 nan 8.380 nan 0.000 0.521 50 A N 2.235 125.025 122.820 -0.050 0.000 2.547 50 A HA 0.448 4.768 4.320 -0.000 0.000 0.297 50 A C -1.176 176.497 177.584 0.149 0.000 1.056 50 A CA -0.693 51.396 52.037 0.086 0.000 0.688 50 A CB 1.754 20.704 19.000 -0.082 0.000 1.282 50 A HN 0.583 nan 8.150 nan 0.000 0.400 51 E N 1.394 121.736 120.200 0.236 0.000 2.291 51 E HA 0.595 4.945 4.350 -0.000 0.000 0.276 51 E C -0.254 176.301 176.600 -0.075 0.000 0.896 51 E CA 0.111 56.547 56.400 0.059 0.000 0.774 51 E CB 1.597 31.302 29.700 0.008 0.000 1.227 51 E HN 1.396 nan 8.360 nan 0.000 0.413 52 S N 1.639 117.255 115.700 -0.141 0.000 3.740 52 S HA -0.194 4.276 4.470 -0.000 0.000 0.637 52 S C -0.552 173.979 174.600 -0.116 0.000 2.126 52 S CA 0.338 58.374 58.200 -0.273 0.000 2.309 52 S CB -0.106 62.649 63.200 -0.742 0.000 0.330 52 S HN 0.663 nan 8.310 nan 0.000 1.786 53 R N -0.090 120.293 120.500 -0.195 0.000 2.457 53 R HA 0.640 4.980 4.340 -0.000 0.000 0.284 53 R C -1.158 174.979 176.300 -0.272 0.000 1.024 53 R CA -0.193 55.867 56.100 -0.067 0.000 1.025 53 R CB 0.661 30.937 30.300 -0.040 0.000 1.063 53 R HN 0.457 nan 8.270 nan 0.000 0.493 54 Y N -0.072 120.270 120.300 0.070 0.000 2.499 54 Y HA 0.323 4.873 4.550 -0.000 0.000 0.347 54 Y C -0.160 175.720 175.900 -0.033 0.000 0.987 54 Y CA -1.098 57.006 58.100 0.006 0.000 1.044 54 Y CB 1.566 39.983 38.460 -0.073 0.000 1.245 54 Y HN 0.169 nan 8.280 nan 0.000 0.461 55 V N 4.515 124.481 119.914 0.086 0.000 2.614 55 V HA 0.266 4.386 4.120 -0.000 0.000 0.291 55 V C -0.276 175.814 176.094 -0.008 0.000 1.049 55 V CA -0.283 62.032 62.300 0.025 0.000 1.038 55 V CB 0.627 32.457 31.823 0.011 0.000 0.980 55 V HN 0.565 nan 8.190 nan 0.000 0.481 56 L N 3.421 124.635 121.223 -0.015 0.000 2.370 56 L HA 1.017 5.357 4.340 -0.000 0.000 0.266 56 L C -0.529 176.334 176.870 -0.011 0.000 1.002 56 L CA -0.037 54.789 54.840 -0.023 0.000 0.818 56 L CB 2.438 44.448 42.059 -0.083 0.000 1.325 56 L HN 0.583 nan 8.230 nan 0.000 0.418 57 T N 0.998 115.573 114.554 0.035 0.000 2.894 57 T HA 0.901 5.251 4.350 -0.000 0.000 0.309 57 T C -0.613 174.158 174.700 0.118 0.000 1.208 57 T CA 0.111 62.240 62.100 0.048 0.000 1.016 57 T CB 1.433 70.322 68.868 0.035 0.000 1.192 57 T HN 1.379 nan 8.240 nan 0.000 0.491 58 G N 2.328 111.199 108.800 0.119 0.000 2.561 58 G HA2 0.703 4.663 3.960 -0.000 0.000 0.310 58 G HA3 0.703 4.663 3.960 -0.000 0.000 0.310 58 G C -1.984 173.009 174.900 0.155 0.000 1.292 58 G CA -0.790 44.415 45.100 0.175 0.000 0.811 58 G HN 0.731 nan 8.290 nan 0.000 0.482 59 R N -1.165 119.446 120.500 0.185 0.000 2.836 59 R HA 0.644 4.984 4.340 -0.000 0.000 0.269 59 R C -1.597 174.872 176.300 0.282 0.000 1.010 59 R CA -0.715 55.504 56.100 0.198 0.000 0.930 59 R CB 1.921 32.284 30.300 0.106 0.000 1.218 59 R HN 0.926 nan 8.270 nan 0.000 0.473 60 Y N -2.133 118.193 120.300 0.044 0.000 2.625 60 Y HA 0.408 4.957 4.550 -0.000 0.000 0.338 60 Y C -1.136 174.783 175.900 0.032 0.000 1.123 60 Y CA -1.654 56.473 58.100 0.044 0.000 1.046 60 Y CB 1.039 39.515 38.460 0.026 0.000 1.299 60 Y HN 0.472 nan 8.280 nan 0.000 0.464 61 D N 1.385 121.725 120.400 -0.100 0.000 2.344 61 D HA 0.153 4.793 4.640 -0.000 0.000 0.253 61 D C 0.708 176.832 176.300 -0.293 0.000 1.255 61 D CA 0.524 54.420 54.000 -0.174 0.000 0.894 61 D CB 0.968 41.762 40.800 -0.010 0.000 1.067 61 D HN 0.700 nan 8.370 nan 0.000 0.492 62 S N 2.327 117.752 115.700 -0.459 0.000 2.593 62 S HA 0.198 4.668 4.470 -0.000 0.000 0.217 62 S C 0.861 175.411 174.600 -0.083 0.000 0.966 62 S CA -0.062 57.942 58.200 -0.326 0.000 0.914 62 S CB 0.284 63.259 63.200 -0.374 0.000 0.776 62 S HN 0.427 nan 8.310 nan 0.000 0.523 63 A N 2.647 125.433 122.820 -0.058 0.000 3.297 63 A HA 0.563 4.883 4.320 -0.000 0.000 0.304 63 A C -2.472 175.121 177.584 0.016 0.000 0.963 63 A CA -1.333 50.699 52.037 -0.009 0.000 0.935 63 A CB 0.156 19.145 19.000 -0.019 0.000 1.093 63 A HN 0.422 nan 8.150 nan 0.000 0.480 64 P HA 0.347 nan 4.420 nan 0.000 0.270 64 P C 0.478 177.810 177.300 0.053 0.000 1.223 64 P CA 0.105 63.242 63.100 0.062 0.000 0.785 64 P CB 0.759 32.523 31.700 0.106 0.000 0.923 65 A N 1.392 124.242 122.820 0.050 0.000 2.409 65 A HA 0.259 4.579 4.320 -0.000 0.000 0.246 65 A C 1.451 179.063 177.584 0.048 0.000 1.099 65 A CA 0.628 52.690 52.037 0.042 0.000 0.789 65 A CB -0.673 18.350 19.000 0.037 0.000 1.053 65 A HN 0.661 nan 8.150 nan 0.000 0.503 66 T N -2.043 112.534 114.554 0.039 0.000 3.037 66 T HA 0.026 4.376 4.350 -0.000 0.000 0.251 66 T C 0.772 175.494 174.700 0.037 0.000 1.079 66 T CA 0.824 62.948 62.100 0.040 0.000 1.067 66 T CB -0.372 68.515 68.868 0.033 0.000 0.948 66 T HN 0.753 nan 8.240 nan 0.000 0.496 67 D N 2.036 122.456 120.400 0.033 0.000 2.411 67 D HA 0.146 4.786 4.640 -0.000 0.000 0.226 67 D C 1.660 177.978 176.300 0.030 0.000 0.988 67 D CA 0.779 54.797 54.000 0.029 0.000 0.938 67 D CB -1.040 39.776 40.800 0.026 0.000 0.883 67 D HN 0.606 nan 8.370 nan 0.000 0.525 68 G N -0.651 108.170 108.800 0.036 0.000 2.157 68 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.239 68 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.239 68 G C 0.336 175.258 174.900 0.036 0.000 0.982 68 G CA 0.259 45.380 45.100 0.034 0.000 0.650 68 G HN 0.768 nan 8.290 nan 0.000 0.527 69 S N -0.250 115.475 115.700 0.042 0.000 2.645 69 S HA 0.771 5.241 4.470 -0.000 0.000 0.266 69 S C 1.061 175.697 174.600 0.061 0.000 1.258 69 S CA 0.084 58.311 58.200 0.046 0.000 0.990 69 S CB 1.889 65.115 63.200 0.044 0.000 0.967 69 S HN 1.505 nan 8.310 nan 0.000 0.556 70 G N -0.228 108.612 108.800 0.067 0.000 2.535 70 G HA2 0.499 4.458 3.960 -0.000 0.000 0.282 70 G HA3 0.499 4.458 3.960 -0.000 0.000 0.282 70 G C -0.818 174.164 174.900 0.135 0.000 1.350 70 G CA -0.715 44.440 45.100 0.092 0.000 1.039 70 G HN 0.721 nan 8.290 nan 0.000 0.509 71 T N 0.678 115.355 114.554 0.205 0.000 2.756 71 T HA 0.574 4.924 4.350 -0.000 0.000 0.290 71 T C 0.445 175.277 174.700 0.220 0.000 0.985 71 T CA -0.067 62.175 62.100 0.237 0.000 0.955 71 T CB 1.179 70.254 68.868 0.345 0.000 0.930 71 T HN 0.791 nan 8.240 nan 0.000 0.451 72 A N 4.023 126.943 122.820 0.166 0.000 2.425 72 A HA 0.719 5.038 4.320 -0.000 0.000 0.249 72 A C -0.294 177.400 177.584 0.183 0.000 1.084 72 A CA -0.298 51.828 52.037 0.149 0.000 0.781 72 A CB -0.307 18.753 19.000 0.101 0.000 1.019 72 A HN 0.806 nan 8.150 nan 0.000 0.490 73 L N -0.997 120.337 121.223 0.185 0.000 2.892 73 L HA 0.997 5.337 4.340 -0.000 0.000 0.269 73 L C -0.188 176.795 176.870 0.188 0.000 1.058 73 L CA -0.034 54.940 54.840 0.223 0.000 0.923 73 L CB 0.911 43.138 42.059 0.279 0.000 1.518 73 L HN 1.340 nan 8.230 nan 0.000 0.402 74 G N -1.458 107.476 108.800 0.223 0.000 2.632 74 G HA2 0.661 4.621 3.960 -0.000 0.000 0.292 74 G HA3 0.661 4.621 3.960 -0.000 0.000 0.292 74 G C -2.570 172.504 174.900 0.291 0.000 1.465 74 G CA -0.017 45.171 45.100 0.148 0.000 0.824 74 G HN 1.625 nan 8.290 nan 0.000 0.509 75 W N -0.480 120.867 121.300 0.080 0.000 3.146 75 W HA 0.797 5.457 4.660 0.000 0.000 0.319 75 W C -1.113 175.481 176.519 0.125 0.000 1.258 75 W CA -1.219 56.146 57.345 0.033 0.000 1.189 75 W CB 0.968 30.363 29.460 -0.108 0.000 1.412 75 W HN 0.605 nan 8.180 nan 0.000 0.567 76 T N 1.824 116.550 114.554 0.287 0.000 2.887 76 T HA 0.693 5.043 4.350 -0.000 0.000 0.288 76 T C -1.450 173.334 174.700 0.140 0.000 1.021 76 T CA -0.648 61.548 62.100 0.161 0.000 1.000 76 T CB 1.897 70.799 68.868 0.057 0.000 1.034 76 T HN 0.456 nan 8.240 nan 0.000 0.467 77 V N 1.844 121.759 119.914 0.001 0.000 2.623 77 V HA 0.729 4.849 4.120 -0.000 0.000 0.304 77 V C -0.381 175.373 176.094 -0.567 0.000 1.054 77 V CA -0.965 61.145 62.300 -0.317 0.000 0.882 77 V CB 1.699 33.170 31.823 -0.586 0.000 1.002 77 V HN 1.100 nan 8.190 nan 0.000 0.424 78 A N 3.929 126.468 122.820 -0.468 0.000 2.276 78 A HA 0.642 4.962 4.320 -0.000 0.000 0.316 78 A C -0.688 176.616 177.584 -0.466 0.000 1.229 78 A CA -0.465 51.340 52.037 -0.387 0.000 0.851 78 A CB 0.351 19.280 19.000 -0.118 0.000 1.165 78 A HN 0.926 nan 8.150 nan 0.000 0.513 79 W N 2.601 123.837 121.300 -0.107 0.000 1.564 79 W HA 0.352 5.011 4.660 -0.001 0.000 0.448 79 W C 0.752 177.302 176.519 0.052 0.000 0.601 79 W CA -0.081 57.127 57.345 -0.230 0.000 2.326 79 W CB 0.076 29.340 29.460 -0.325 0.000 1.355 79 W HN 0.645 nan 8.180 nan 0.000 0.382 80 K N 2.867 123.473 120.400 0.344 0.000 2.507 80 K HA 0.302 4.622 4.320 -0.000 0.000 0.252 80 K C -0.447 176.336 176.600 0.306 0.000 0.943 80 K CA -0.528 55.938 56.287 0.299 0.000 0.808 80 K CB 0.879 33.464 32.500 0.141 0.000 1.142 80 K HN 0.159 nan 8.250 nan 0.000 0.426 81 N N 1.995 120.831 118.700 0.228 0.000 3.439 81 N HA 0.223 4.963 4.740 -0.000 0.000 0.343 81 N C -0.211 175.356 175.510 0.094 0.000 1.597 81 N CA -0.742 52.336 53.050 0.047 0.000 0.733 81 N CB 0.037 38.359 38.487 -0.275 0.000 1.973 81 N HN 0.430 nan 8.380 nan 0.000 0.646 82 N N -1.161 117.609 118.700 0.116 0.000 2.515 82 N HA 0.065 4.805 4.740 -0.000 0.000 0.185 82 N C 0.277 175.793 175.510 0.009 0.000 1.109 82 N CA 0.659 53.733 53.050 0.040 0.000 0.903 82 N CB -0.104 38.351 38.487 -0.053 0.000 0.969 82 N HN 0.518 nan 8.380 nan 0.000 0.450 83 Y N -0.604 119.682 120.300 -0.023 0.000 2.558 83 Y HA 0.337 4.887 4.550 -0.000 0.000 0.273 83 Y C 1.034 176.952 175.900 0.030 0.000 1.100 83 Y CA -0.278 57.823 58.100 0.001 0.000 1.276 83 Y CB 0.867 39.325 38.460 -0.004 0.000 1.196 83 Y HN -0.226 nan 8.280 nan 0.000 0.527 84 R N 0.319 120.955 120.500 0.227 0.000 2.663 84 R HA 0.263 4.602 4.340 -0.000 0.000 0.267 84 R C -2.121 174.277 176.300 0.164 0.000 1.038 84 R CA -0.763 55.441 56.100 0.174 0.000 0.886 84 R CB 1.589 32.013 30.300 0.205 0.000 1.249 84 R HN -0.064 nan 8.270 nan 0.000 0.463 85 N N 0.888 119.620 118.700 0.054 0.000 2.519 85 N HA 0.330 5.070 4.740 -0.000 0.000 0.286 85 N C -0.672 174.724 175.510 -0.189 0.000 1.079 85 N CA -0.181 52.839 53.050 -0.050 0.000 0.878 85 N CB 2.092 40.471 38.487 -0.180 0.000 1.375 85 N HN 0.659 nan 8.380 nan 0.000 0.514 86 A N 2.220 125.002 122.820 -0.062 0.000 2.218 86 A HA 0.116 4.436 4.320 -0.000 0.000 0.209 86 A C 0.024 177.595 177.584 -0.022 0.000 1.168 86 A CA 0.234 52.234 52.037 -0.062 0.000 0.804 86 A CB -0.573 18.403 19.000 -0.040 0.000 0.834 86 A HN 0.817 nan 8.150 nan 0.000 0.482 87 H N 0.282 119.406 119.070 0.090 0.000 2.677 87 H HA -0.140 4.416 4.556 0.000 0.000 0.321 87 H C 0.113 175.479 175.328 0.063 0.000 1.171 87 H CA 0.849 56.937 56.048 0.066 0.000 1.139 87 H CB -2.068 27.715 29.762 0.036 0.000 1.515 87 H HN 0.868 nan 8.280 nan 0.000 0.423 88 S N -1.681 114.136 115.700 0.196 0.000 2.587 88 S HA 0.902 5.372 4.470 -0.000 0.000 0.269 88 S C -0.923 173.857 174.600 0.301 0.000 1.154 88 S CA -0.430 57.885 58.200 0.192 0.000 0.824 88 S CB 2.962 66.233 63.200 0.118 0.000 1.118 88 S HN 1.054 nan 8.310 nan 0.000 0.462 89 A N 0.785 123.739 122.820 0.224 0.000 2.547 89 A HA 0.825 5.144 4.320 -0.000 0.000 0.297 89 A C -0.627 177.001 177.584 0.074 0.000 1.056 89 A CA -0.688 51.411 52.037 0.103 0.000 0.688 89 A CB 1.661 20.655 19.000 -0.010 0.000 1.282 89 A HN 0.898 nan 8.150 nan 0.000 0.400 90 T N 1.955 116.510 114.554 0.002 0.000 2.856 90 T HA 0.751 5.101 4.350 -0.000 0.000 0.283 90 T C 0.002 174.495 174.700 -0.344 0.000 1.008 90 T CA -0.038 61.910 62.100 -0.253 0.000 0.997 90 T CB 1.480 70.029 68.868 -0.532 0.000 0.992 90 T HN 1.086 nan 8.240 nan 0.000 0.454 91 T N -0.113 114.203 114.554 -0.397 0.000 2.863 91 T HA 0.651 5.001 4.350 -0.000 0.000 0.285 91 T C -1.159 173.267 174.700 -0.456 0.000 1.009 91 T CA -0.888 61.047 62.100 -0.275 0.000 0.989 91 T CB 1.314 70.099 68.868 -0.138 0.000 1.004 91 T HN 0.556 nan 8.240 nan 0.000 0.455 92 W N 1.391 122.346 121.300 -0.575 0.000 2.587 92 W HA 0.600 5.260 4.660 0.000 0.000 0.324 92 W C -0.113 176.090 176.519 -0.526 0.000 1.040 92 W CA -0.846 56.095 57.345 -0.673 0.000 1.222 92 W CB 2.345 30.901 29.460 -1.507 0.000 1.381 92 W HN 0.674 nan 8.180 nan 0.000 0.483 93 S N 1.484 117.136 115.700 -0.079 0.000 2.532 93 S HA 0.875 5.345 4.470 -0.000 0.000 0.299 93 S C -0.040 174.585 174.600 0.041 0.000 1.105 93 S CA -0.033 58.152 58.200 -0.025 0.000 1.018 93 S CB 1.469 64.659 63.200 -0.017 0.000 1.021 93 S HN 0.762 nan 8.310 nan 0.000 0.483 94 G N 2.647 111.494 108.800 0.077 0.000 2.450 94 G HA2 0.528 4.488 3.960 -0.000 0.000 0.273 94 G HA3 0.528 4.488 3.960 -0.000 0.000 0.273 94 G C -2.271 172.717 174.900 0.147 0.000 1.221 94 G CA -0.703 44.470 45.100 0.123 0.000 0.900 94 G HN 0.804 nan 8.290 nan 0.000 0.483 95 Q N -1.303 118.599 119.800 0.170 0.000 2.391 95 Q HA 0.562 4.902 4.340 -0.000 0.000 0.279 95 Q C -1.939 174.189 176.000 0.213 0.000 1.028 95 Q CA -1.044 54.870 55.803 0.185 0.000 0.836 95 Q CB 2.646 31.470 28.738 0.143 0.000 1.414 95 Q HN 0.747 nan 8.270 nan 0.000 0.397 96 Y N 1.471 121.830 120.300 0.098 0.000 2.327 96 Y HA 0.532 5.082 4.550 -0.000 0.000 0.336 96 Y C -1.337 174.631 175.900 0.113 0.000 1.035 96 Y CA -0.494 57.657 58.100 0.085 0.000 1.165 96 Y CB 1.223 39.720 38.460 0.063 0.000 1.181 96 Y HN 0.490 nan 8.280 nan 0.000 0.494 97 V N 7.291 126.937 119.914 -0.446 0.000 2.407 97 V HA 0.539 4.659 4.120 -0.000 0.000 0.291 97 V C 0.601 176.296 176.094 -0.665 0.000 1.018 97 V CA -0.495 61.556 62.300 -0.415 0.000 0.842 97 V CB 0.935 32.681 31.823 -0.128 0.000 0.996 97 V HN 1.058 nan 8.190 nan 0.000 0.426 98 G N 2.396 110.826 108.800 -0.616 0.000 2.588 98 G HA2 0.749 4.708 3.960 -0.000 0.000 0.281 98 G HA3 0.749 4.708 3.960 -0.000 0.000 0.281 98 G C 0.268 175.114 174.900 -0.089 0.000 1.236 98 G CA 0.284 45.188 45.100 -0.326 0.000 0.969 98 G HN 1.507 nan 8.290 nan 0.000 0.504 99 G N -1.813 106.988 108.800 0.002 0.000 2.298 99 G HA2 0.428 4.388 3.960 -0.000 0.000 0.309 99 G HA3 0.428 4.388 3.960 -0.000 0.000 0.309 99 G C 0.921 175.834 174.900 0.022 0.000 1.279 99 G CA 0.468 45.578 45.100 0.017 0.000 1.042 99 G HN 1.610 nan 8.290 nan 0.000 0.480 100 A N -0.758 122.071 122.820 0.016 0.000 2.070 100 A HA 0.356 4.676 4.320 -0.000 0.000 0.220 100 A C 1.253 178.843 177.584 0.010 0.000 1.159 100 A CA 2.721 54.765 52.037 0.011 0.000 0.656 100 A CB -0.148 18.858 19.000 0.009 0.000 0.800 100 A HN 1.268 nan 8.150 nan 0.000 0.453 101 E N -0.459 119.752 120.200 0.017 0.000 3.374 101 E HA 0.559 4.909 4.350 -0.000 0.000 0.223 101 E C -0.337 176.291 176.600 0.046 0.000 1.210 101 E CA 0.012 56.429 56.400 0.028 0.000 0.987 101 E CB -0.011 29.707 29.700 0.031 0.000 1.322 101 E HN 0.377 nan 8.360 nan 0.000 0.404 102 A N 2.837 125.691 122.820 0.057 0.000 2.445 102 A HA 0.672 4.992 4.320 -0.000 0.000 0.242 102 A C -0.186 177.560 177.584 0.269 0.000 1.075 102 A CA -0.199 51.903 52.037 0.107 0.000 0.777 102 A CB 0.254 19.376 19.000 0.203 0.000 1.013 102 A HN 0.499 nan 8.150 nan 0.000 0.493 103 R N 0.280 120.951 120.500 0.285 0.000 2.764 103 R HA 0.775 5.115 4.340 -0.000 0.000 0.270 103 R C -1.500 174.959 176.300 0.265 0.000 1.014 103 R CA -0.687 55.656 56.100 0.405 0.000 0.904 103 R CB 0.577 31.032 30.300 0.257 0.000 1.236 103 R HN 0.444 nan 8.270 nan 0.000 0.466 104 I N 1.462 122.190 120.570 0.263 0.000 2.447 104 I HA 0.412 4.582 4.170 -0.000 0.000 0.287 104 I C -0.849 175.449 176.117 0.303 0.000 1.023 104 I CA -0.968 60.452 61.300 0.200 0.000 1.083 104 I CB 1.938 39.963 38.000 0.041 0.000 1.245 104 I HN 0.438 nan 8.210 nan 0.000 0.434 105 N N 4.973 123.818 118.700 0.243 0.000 2.408 105 N HA 0.524 5.264 4.740 -0.000 0.000 0.280 105 N C -0.450 175.206 175.510 0.243 0.000 1.002 105 N CA -0.306 52.886 53.050 0.236 0.000 0.907 105 N CB 2.312 40.896 38.487 0.161 0.000 1.161 105 N HN 0.686 nan 8.380 nan 0.000 0.488 106 T N -1.203 113.526 114.554 0.292 0.000 2.865 106 T HA 0.528 4.878 4.350 -0.000 0.000 0.294 106 T C -0.662 174.183 174.700 0.242 0.000 1.119 106 T CA -0.832 61.433 62.100 0.275 0.000 1.007 106 T CB 2.141 71.248 68.868 0.398 0.000 1.225 106 T HN 0.314 nan 8.240 nan 0.000 0.515 107 Q N 0.553 120.440 119.800 0.146 0.000 2.377 107 Q HA 0.604 4.943 4.340 -0.000 0.000 0.271 107 Q C -1.243 174.749 176.000 -0.014 0.000 1.077 107 Q CA -1.007 54.813 55.803 0.029 0.000 0.820 107 Q CB 2.472 31.181 28.738 -0.047 0.000 1.347 107 Q HN 0.823 nan 8.270 nan 0.000 0.444 108 W N 1.987 123.172 121.300 -0.191 0.000 2.950 108 W HA 0.730 5.390 4.660 -0.001 0.000 0.340 108 W C -2.069 174.255 176.519 -0.326 0.000 1.139 108 W CA -1.035 56.055 57.345 -0.425 0.000 1.188 108 W CB 0.582 29.554 29.460 -0.813 0.000 1.426 108 W HN 0.442 nan 8.180 nan 0.000 0.531 109 L N 4.057 125.270 121.223 -0.017 0.000 2.356 109 L HA 0.488 4.828 4.340 -0.000 0.000 0.277 109 L C -0.863 176.014 176.870 0.013 0.000 0.996 109 L CA -1.031 53.804 54.840 -0.009 0.000 0.822 109 L CB 1.751 43.765 42.059 -0.074 0.000 1.256 109 L HN 0.283 nan 8.230 nan 0.000 0.413 110 L N 2.851 124.127 121.223 0.088 0.000 2.343 110 L HA 0.651 4.991 4.340 -0.000 0.000 0.278 110 L C -0.515 176.361 176.870 0.010 0.000 0.996 110 L CA 0.182 55.040 54.840 0.031 0.000 0.831 110 L CB 1.746 43.824 42.059 0.032 0.000 1.232 110 L HN 0.489 nan 8.230 nan 0.000 0.413 111 T N 3.250 117.805 114.554 0.001 0.000 2.823 111 T HA 0.730 5.079 4.350 -0.000 0.000 0.279 111 T C -0.403 174.300 174.700 0.005 0.000 0.998 111 T CA -0.515 61.580 62.100 -0.008 0.000 0.994 111 T CB 1.293 70.154 68.868 -0.011 0.000 0.960 111 T HN 0.704 nan 8.240 nan 0.000 0.448 112 S N 1.103 116.795 115.700 -0.013 0.000 2.532 112 S HA 0.725 5.195 4.470 -0.000 0.000 0.301 112 S C 0.533 175.130 174.600 -0.006 0.000 1.083 112 S CA -1.130 57.072 58.200 0.004 0.000 1.025 112 S CB 1.675 64.865 63.200 -0.017 0.000 1.056 112 S HN 0.928 nan 8.310 nan 0.000 0.494 113 G N 1.282 110.091 108.800 0.014 0.000 2.441 113 G HA2 0.484 4.444 3.960 -0.000 0.000 0.243 113 G HA3 0.484 4.444 3.960 -0.000 0.000 0.243 113 G C -0.013 174.862 174.900 -0.042 0.000 1.281 113 G CA -0.087 45.002 45.100 -0.018 0.000 0.854 113 G HN 0.900 nan 8.290 nan 0.000 0.560 114 T N -1.727 112.795 114.554 -0.053 0.000 2.816 114 T HA 0.682 5.031 4.350 -0.000 0.000 0.299 114 T C 0.275 174.947 174.700 -0.047 0.000 1.230 114 T CA -0.120 61.942 62.100 -0.063 0.000 1.007 114 T CB 1.366 70.179 68.868 -0.091 0.000 1.289 114 T HN 0.947 nan 8.240 nan 0.000 0.508 115 T N -0.367 114.163 114.554 -0.039 0.000 2.788 115 T HA 0.331 4.681 4.350 -0.000 0.000 0.287 115 T C 1.079 175.774 174.700 -0.007 0.000 1.007 115 T CA -0.124 61.965 62.100 -0.020 0.000 1.005 115 T CB 0.526 69.389 68.868 -0.009 0.000 1.012 115 T HN 0.728 nan 8.240 nan 0.000 0.530 116 E N 1.116 121.321 120.200 0.007 0.000 2.160 116 E HA -0.028 4.322 4.350 -0.000 0.000 0.195 116 E C 2.270 178.901 176.600 0.052 0.000 0.991 116 E CA 1.371 57.785 56.400 0.023 0.000 0.810 116 E CB -1.003 28.710 29.700 0.022 0.000 0.742 116 E HN 0.763 nan 8.360 nan 0.000 0.466 117 A N 1.266 124.119 122.820 0.055 0.000 1.933 117 A HA -0.130 4.190 4.320 -0.000 0.000 0.218 117 A C 1.670 179.347 177.584 0.155 0.000 1.175 117 A CA 1.412 53.509 52.037 0.099 0.000 0.628 117 A CB -0.234 18.812 19.000 0.076 0.000 0.814 117 A HN 0.131 nan 8.150 nan 0.000 0.444 118 N N -0.411 118.317 118.700 0.047 0.000 2.270 118 N HA 0.232 4.972 4.740 -0.000 0.000 0.198 118 N C 1.377 176.737 175.510 -0.251 0.000 1.117 118 N CA 0.752 53.740 53.050 -0.104 0.000 0.845 118 N CB 0.214 38.626 38.487 -0.125 0.000 0.980 118 N HN 0.439 nan 8.380 nan 0.000 0.486 119 A N 1.253 124.034 122.820 -0.066 0.000 2.019 119 A HA -0.123 4.197 4.320 -0.000 0.000 0.219 119 A C 1.928 179.475 177.584 -0.061 0.000 1.164 119 A CA 0.716 52.717 52.037 -0.060 0.000 0.644 119 A CB -0.909 18.102 19.000 0.018 0.000 0.805 119 A HN 0.634 nan 8.150 nan 0.000 0.449 120 W N 1.306 122.601 121.300 -0.009 0.000 2.387 120 W HA -0.118 4.541 4.660 -0.001 0.000 0.272 120 W C 0.504 177.016 176.519 -0.012 0.000 1.224 120 W CA 1.135 58.473 57.345 -0.011 0.000 1.210 120 W CB -0.474 28.979 29.460 -0.011 0.000 1.125 120 W HN 0.494 nan 8.180 nan 0.000 0.572 121 K N 1.160 121.012 120.400 -0.913 0.000 3.135 121 K HA 0.328 4.648 4.320 -0.000 0.000 0.210 121 K C 0.791 177.147 176.600 -0.407 0.000 1.176 121 K CA 0.305 56.138 56.287 -0.757 0.000 1.064 121 K CB 0.101 31.791 32.500 -1.349 0.000 1.009 121 K HN -0.059 nan 8.250 nan 0.000 0.472 122 S N -0.836 114.722 115.700 -0.238 0.000 2.524 122 S HA 0.035 4.505 4.470 -0.000 0.000 0.216 122 S C 0.389 174.932 174.600 -0.096 0.000 0.987 122 S CA -0.204 57.906 58.200 -0.150 0.000 0.909 122 S CB 0.043 63.182 63.200 -0.101 0.000 0.781 122 S HN 0.254 nan 8.310 nan 0.000 0.521 123 T N 2.505 117.010 114.554 -0.083 0.000 2.881 123 T HA 0.578 4.928 4.350 -0.000 0.000 0.291 123 T C -0.699 173.974 174.700 -0.045 0.000 0.990 123 T CA -0.583 61.487 62.100 -0.050 0.000 0.976 123 T CB 1.533 70.377 68.868 -0.041 0.000 0.970 123 T HN 0.151 nan 8.240 nan 0.000 0.438 124 L N 2.693 123.906 121.223 -0.017 0.000 2.360 124 L HA 0.860 5.200 4.340 -0.000 0.000 0.271 124 L C -0.304 176.512 176.870 -0.090 0.000 1.057 124 L CA -1.050 53.783 54.840 -0.012 0.000 0.803 124 L CB 1.586 43.707 42.059 0.104 0.000 1.207 124 L HN 0.321 nan 8.230 nan 0.000 0.445 125 V N 1.132 120.866 119.914 -0.299 0.000 2.808 125 V HA 0.946 5.066 4.120 -0.000 0.000 0.308 125 V C -0.318 175.206 176.094 -0.950 0.000 1.099 125 V CA 0.140 62.092 62.300 -0.580 0.000 0.920 125 V CB 1.832 33.458 31.823 -0.327 0.000 1.014 125 V HN 0.886 nan 8.190 nan 0.000 0.425 126 G N 4.093 111.904 108.800 -1.649 0.000 2.619 126 G HA2 0.738 4.698 3.960 -0.000 0.000 0.305 126 G HA3 0.738 4.698 3.960 -0.000 0.000 0.305 126 G C -1.560 172.627 174.900 -1.188 0.000 1.330 126 G CA -0.125 44.109 45.100 -1.444 0.000 0.789 126 G HN 1.452 nan 8.290 nan 0.000 0.487 127 H N -2.413 116.362 119.070 -0.492 0.000 2.980 127 H HA 0.888 5.444 4.556 -0.000 0.000 0.367 127 H C -0.547 174.937 175.328 0.260 0.000 1.206 127 H CA -0.756 55.234 56.048 -0.096 0.000 1.126 127 H CB 1.953 31.672 29.762 -0.071 0.000 1.838 127 H HN 1.145 nan 8.280 nan 0.000 0.552 128 A N 1.054 124.088 122.820 0.356 0.000 2.547 128 A HA 0.604 4.924 4.320 -0.000 0.000 0.297 128 A C -1.127 176.560 177.584 0.172 0.000 1.056 128 A CA -0.761 51.400 52.037 0.206 0.000 0.688 128 A CB 1.664 20.780 19.000 0.193 0.000 1.282 128 A HN 0.739 nan 8.150 nan 0.000 0.400 129 T N 2.038 116.621 114.554 0.048 0.000 2.771 129 T HA 0.646 4.996 4.350 -0.000 0.000 0.281 129 T C -0.935 173.769 174.700 0.007 0.000 0.982 129 T CA 0.224 62.394 62.100 0.117 0.000 0.978 129 T CB 0.052 69.012 68.868 0.155 0.000 0.930 129 T HN 0.336 nan 8.240 nan 0.000 0.447 130 F N 1.941 122.087 119.950 0.328 0.000 2.492 130 F HA 0.660 5.186 4.527 -0.000 0.000 0.327 130 F C 1.055 177.164 175.800 0.516 0.000 1.079 130 F CA -0.723 57.525 58.000 0.414 0.000 0.967 130 F CB 2.012 41.283 39.000 0.452 0.000 1.169 130 F HN 0.515 nan 8.300 nan 0.000 0.472 131 T N -1.062 113.925 114.554 0.722 0.000 2.906 131 T HA 0.513 4.863 4.350 -0.000 0.000 0.295 131 T C -0.794 174.104 174.700 0.330 0.000 1.075 131 T CA -1.116 61.322 62.100 0.564 0.000 1.005 131 T CB 2.297 71.354 68.868 0.314 0.000 1.136 131 T HN 0.568 nan 8.240 nan 0.000 0.498 132 K N 0.000 120.283 120.400 -0.195 0.000 2.780 132 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 132 K CA 0.000 55.865 56.287 -0.703 0.000 0.838 132 K CB 0.000 31.731 32.500 -1.281 0.000 1.064 132 K HN 0.000 nan 8.250 nan 0.000 0.543