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 1mk5_1_B DATA FIRST_RESID 16 DATA SEQUENCE GITGTWYNQL GSTFIVTAGA DGALTGTYES AVGNAESRYV LTGRYDSAPA DATA SEQUENCE TDGSGTALGW TVAWKNNYRN AHSATTWSGQ YVGGAEARIN TQWLLTSGTT DATA SEQUENCE EANAWKSTLV GHDTFTKVKP 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 0.000 174.827 174.900 -0.121 0.000 0.946 16 G CA 0.000 45.075 45.100 -0.043 0.000 0.502 17 I N 0.622 120.916 120.570 -0.460 0.000 2.353 17 I HA -0.002 4.167 4.170 -0.000 0.000 0.248 17 I C 1.477 177.561 176.117 -0.054 0.000 1.119 17 I CA 0.945 62.037 61.300 -0.347 0.000 1.417 17 I CB -0.208 37.364 38.000 -0.713 0.000 1.078 17 I HN 0.313 nan 8.210 nan 0.000 0.421 18 T N 1.814 116.261 114.554 -0.179 0.000 2.908 18 T HA 0.401 4.751 4.350 -0.000 0.000 0.301 18 T C 0.287 174.904 174.700 -0.137 0.000 1.019 18 T CA 0.747 62.748 62.100 -0.165 0.000 1.152 18 T CB 0.533 69.303 68.868 -0.163 0.000 0.966 18 T HN 0.651 nan 8.240 nan 0.000 0.540 19 G N 2.278 110.962 108.800 -0.194 0.000 2.356 19 G HA2 0.335 4.294 3.960 -0.000 0.000 0.288 19 G HA3 0.335 4.294 3.960 -0.000 0.000 0.288 19 G C -1.087 173.583 174.900 -0.384 0.000 1.302 19 G CA -0.934 43.978 45.100 -0.312 0.000 0.887 19 G HN 0.616 nan 8.290 nan 0.000 0.521 20 T N 0.903 115.168 114.554 -0.481 0.000 2.758 20 T HA 0.596 4.946 4.350 -0.000 0.000 0.285 20 T C -1.088 173.222 174.700 -0.649 0.000 0.981 20 T CA 0.144 61.957 62.100 -0.477 0.000 0.965 20 T CB 0.657 69.313 68.868 -0.353 0.000 0.927 20 T HN 0.427 nan 8.240 nan 0.000 0.448 21 W N 2.137 123.115 121.300 -0.537 0.000 2.719 21 W HA 0.679 5.339 4.660 -0.000 0.000 0.352 21 W C -1.009 175.285 176.519 -0.374 0.000 1.085 21 W CA -0.881 56.307 57.345 -0.260 0.000 1.187 21 W CB 1.205 30.654 29.460 -0.018 0.000 1.417 21 W HN 0.552 nan 8.180 nan 0.000 0.557 22 Y N 1.112 121.725 120.300 0.522 0.000 2.492 22 Y HA 0.266 4.816 4.550 -0.000 0.000 0.346 22 Y C 0.407 176.466 175.900 0.265 0.000 0.997 22 Y CA -1.379 56.918 58.100 0.329 0.000 1.025 22 Y CB 1.478 40.031 38.460 0.155 0.000 1.263 22 Y HN 0.500 nan 8.280 nan 0.000 0.454 23 N N 0.674 119.476 118.700 0.171 0.000 2.643 23 N HA 0.125 4.865 4.740 -0.000 0.000 0.305 23 N C 0.605 176.113 175.510 -0.003 0.000 1.283 23 N CA -0.699 52.228 53.050 -0.205 0.000 0.946 23 N CB 0.772 38.804 38.487 -0.758 0.000 1.149 23 N HN 0.628 nan 8.380 nan 0.000 0.600 24 Q N 0.211 119.990 119.800 -0.034 0.000 2.369 24 Q HA -0.021 4.318 4.340 -0.000 0.000 0.206 24 Q C 1.434 177.454 176.000 0.033 0.000 0.963 24 Q CA 1.262 57.078 55.803 0.023 0.000 0.894 24 Q CB -0.486 28.269 28.738 0.029 0.000 0.965 24 Q HN 0.732 nan 8.270 nan 0.000 0.475 25 L N -0.215 121.032 121.223 0.040 0.000 2.558 25 L HA 0.271 4.611 4.340 -0.000 0.000 0.225 25 L C 1.173 178.083 176.870 0.067 0.000 1.128 25 L CA 0.443 55.316 54.840 0.054 0.000 0.868 25 L CB -0.127 41.973 42.059 0.068 0.000 1.006 25 L HN 0.426 nan 8.230 nan 0.000 0.454 26 G N -0.280 108.573 108.800 0.088 0.000 2.141 26 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.242 26 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.242 26 G C 0.255 175.252 174.900 0.163 0.000 0.982 26 G CA 0.188 45.357 45.100 0.115 0.000 0.662 26 G HN 0.285 nan 8.290 nan 0.000 0.527 27 S N 0.417 116.211 115.700 0.156 0.000 2.576 27 S HA 0.556 5.026 4.470 -0.000 0.000 0.276 27 S C 0.492 175.143 174.600 0.084 0.000 1.339 27 S CA 0.537 58.805 58.200 0.113 0.000 1.039 27 S CB 1.302 64.601 63.200 0.164 0.000 0.902 27 S HN 0.434 nan 8.310 nan 0.000 0.516 28 T N 3.550 118.052 114.554 -0.087 0.000 2.770 28 T HA 0.449 4.799 4.350 -0.000 0.000 0.283 28 T C -1.073 173.431 174.700 -0.326 0.000 0.988 28 T CA -0.302 61.697 62.100 -0.168 0.000 0.957 28 T CB 0.316 69.141 68.868 -0.071 0.000 0.930 28 T HN 0.433 nan 8.240 nan 0.000 0.443 29 F N 5.332 125.013 119.950 -0.448 0.000 2.434 29 F HA 0.629 5.156 4.527 0.000 0.000 0.355 29 F C -1.322 174.291 175.800 -0.312 0.000 1.115 29 F CA -2.084 55.635 58.000 -0.470 0.000 1.010 29 F CB 0.289 38.976 39.000 -0.522 0.000 1.234 29 F HN 0.427 nan 8.300 nan 0.000 0.439 30 I N 7.457 127.802 120.570 -0.375 0.000 2.355 30 I HA 0.548 4.718 4.170 -0.000 0.000 0.288 30 I C -0.916 174.902 176.117 -0.499 0.000 0.999 30 I CA -1.023 60.030 61.300 -0.412 0.000 1.163 30 I CB 1.609 39.468 38.000 -0.236 0.000 1.316 30 I HN 0.407 nan 8.210 nan 0.000 0.454 31 V N 5.088 124.648 119.914 -0.590 0.000 3.049 31 V HA 0.573 4.693 4.120 -0.000 0.000 0.309 31 V C -0.655 175.224 176.094 -0.358 0.000 1.148 31 V CA -0.045 61.915 62.300 -0.565 0.000 0.990 31 V CB 2.867 34.090 31.823 -0.999 0.000 1.039 31 V HN 0.755 nan 8.190 nan 0.000 0.430 32 T N 4.933 119.329 114.554 -0.263 0.000 2.792 32 T HA 0.720 5.070 4.350 -0.000 0.000 0.280 32 T C -0.316 174.275 174.700 -0.182 0.000 0.990 32 T CA 0.070 62.054 62.100 -0.193 0.000 0.960 32 T CB 1.411 70.203 68.868 -0.126 0.000 0.939 32 T HN 1.114 nan 8.240 nan 0.000 0.439 33 A N 2.838 125.530 122.820 -0.213 0.000 2.260 33 A HA 0.718 5.038 4.320 -0.000 0.000 0.312 33 A C 0.819 178.394 177.584 -0.015 0.000 1.321 33 A CA -0.640 51.259 52.037 -0.231 0.000 0.928 33 A CB 0.083 18.713 19.000 -0.616 0.000 1.158 33 A HN 0.940 nan 8.150 nan 0.000 0.542 34 G N 0.657 109.528 108.800 0.120 0.000 2.527 34 G HA2 0.456 4.416 3.960 -0.000 0.000 0.248 34 G HA3 0.456 4.416 3.960 -0.000 0.000 0.248 34 G C 1.076 176.077 174.900 0.169 0.000 1.231 34 G CA 0.120 45.285 45.100 0.109 0.000 0.838 34 G HN 1.287 nan 8.290 nan 0.000 0.570 35 A N 0.413 123.285 122.820 0.087 0.000 2.019 35 A HA -0.018 4.302 4.320 -0.000 0.000 0.219 35 A C 1.640 179.241 177.584 0.029 0.000 1.164 35 A CA 1.612 53.694 52.037 0.076 0.000 0.644 35 A CB 0.003 19.024 19.000 0.034 0.000 0.805 35 A HN 0.525 nan 8.150 nan 0.000 0.449 36 D N -2.004 118.394 120.400 -0.003 0.000 2.388 36 D HA 0.332 4.972 4.640 -0.000 0.000 0.221 36 D C 1.116 177.325 176.300 -0.152 0.000 1.133 36 D CA 0.939 54.898 54.000 -0.068 0.000 0.831 36 D CB 0.555 41.331 40.800 -0.039 0.000 0.962 36 D HN 0.536 nan 8.370 nan 0.000 0.502 37 G N 0.388 109.052 108.800 -0.226 0.000 2.260 37 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.179 37 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.179 37 G C 0.505 175.387 174.900 -0.031 0.000 1.002 37 G CA -0.043 44.791 45.100 -0.444 0.000 0.677 37 G HN 0.472 nan 8.290 nan 0.000 0.486 38 A N 0.516 123.408 122.820 0.120 0.000 2.340 38 A HA 0.784 5.104 4.320 -0.000 0.000 0.268 38 A C 0.124 177.838 177.584 0.216 0.000 1.100 38 A CA 0.084 52.208 52.037 0.146 0.000 0.803 38 A CB 0.470 19.517 19.000 0.077 0.000 1.043 38 A HN 0.780 nan 8.150 nan 0.000 0.488 39 L N 1.916 123.229 121.223 0.150 0.000 2.333 39 L HA 0.575 4.915 4.340 -0.000 0.000 0.280 39 L C -0.474 176.407 176.870 0.019 0.000 1.004 39 L CA -0.281 54.593 54.840 0.057 0.000 0.820 39 L CB 2.246 44.348 42.059 0.072 0.000 1.247 39 L HN 0.743 nan 8.230 nan 0.000 0.416 40 T N 1.614 116.142 114.554 -0.044 0.000 2.971 40 T HA 0.799 5.149 4.350 -0.000 0.000 0.304 40 T C -0.061 174.584 174.700 -0.092 0.000 1.038 40 T CA -0.537 61.540 62.100 -0.039 0.000 1.007 40 T CB 2.275 71.127 68.868 -0.025 0.000 1.055 40 T HN 0.928 nan 8.240 nan 0.000 0.451 41 G N 1.460 110.220 108.800 -0.067 0.000 2.393 41 G HA2 0.634 4.594 3.960 -0.000 0.000 0.264 41 G HA3 0.634 4.594 3.960 -0.000 0.000 0.264 41 G C -1.072 173.813 174.900 -0.025 0.000 1.221 41 G CA -0.062 44.982 45.100 -0.093 0.000 0.912 41 G HN 1.005 nan 8.290 nan 0.000 0.483 42 T N -2.765 111.779 114.554 -0.017 0.000 2.906 42 T HA 0.715 5.064 4.350 -0.000 0.000 0.295 42 T C -1.695 173.097 174.700 0.153 0.000 1.075 42 T CA -0.663 61.477 62.100 0.068 0.000 1.005 42 T CB 2.502 71.393 68.868 0.039 0.000 1.136 42 T HN 1.088 nan 8.240 nan 0.000 0.498 43 Y N 0.233 120.598 120.300 0.109 0.000 2.406 43 Y HA 0.590 5.140 4.550 0.000 0.000 0.340 43 Y C -0.637 175.445 175.900 0.304 0.000 0.975 43 Y CA -0.820 57.379 58.100 0.164 0.000 1.056 43 Y CB 2.061 40.569 38.460 0.079 0.000 1.210 43 Y HN 0.964 nan 8.280 nan 0.000 0.448 44 E N 3.949 124.239 120.200 0.149 0.000 2.182 44 E HA 0.357 4.706 4.350 -0.000 0.000 0.258 44 E C -1.411 175.351 176.600 0.271 0.000 0.879 44 E CA -0.483 56.094 56.400 0.295 0.000 0.754 44 E CB 1.242 31.027 29.700 0.141 0.000 1.162 44 E HN 0.533 nan 8.360 nan 0.000 0.419 45 S N 2.871 118.872 115.700 0.502 0.000 2.525 45 S HA 0.437 4.907 4.470 -0.000 0.000 0.278 45 S C 0.799 175.512 174.600 0.188 0.000 1.234 45 S CA 0.115 58.547 58.200 0.388 0.000 1.058 45 S CB 1.338 64.697 63.200 0.264 0.000 0.983 45 S HN 0.640 nan 8.310 nan 0.000 0.495 46 A N 3.978 126.882 122.820 0.140 0.000 2.167 46 A HA 0.343 4.663 4.320 -0.000 0.000 0.214 46 A C 0.779 178.386 177.584 0.037 0.000 1.151 46 A CA 0.838 52.924 52.037 0.082 0.000 0.735 46 A CB -0.492 18.556 19.000 0.079 0.000 0.802 46 A HN 1.229 nan 8.150 nan 0.000 0.467 47 V N -5.578 114.340 119.914 0.006 0.000 3.102 47 V HA 0.901 5.021 4.120 -0.000 0.000 0.312 47 V C 0.294 176.303 176.094 -0.142 0.000 1.135 47 V CA -0.378 61.891 62.300 -0.052 0.000 1.022 47 V CB 0.788 32.581 31.823 -0.050 0.000 1.056 47 V HN 1.856 nan 8.190 nan 0.000 0.436 48 G N 1.808 110.518 108.800 -0.150 0.000 2.698 48 G HA2 -0.187 3.772 3.960 -0.000 0.000 0.225 48 G HA3 -0.187 3.772 3.960 -0.000 0.000 0.225 48 G C -0.385 174.395 174.900 -0.200 0.000 1.345 48 G CA 0.124 45.086 45.100 -0.230 0.000 0.871 48 G HN 1.686 nan 8.290 nan 0.000 0.540 49 N N 1.393 119.940 118.700 -0.255 0.000 2.968 49 N HA 0.591 5.331 4.740 -0.000 0.000 0.271 49 N C 0.047 175.476 175.510 -0.136 0.000 1.174 49 N CA 0.963 53.919 53.050 -0.157 0.000 1.096 49 N CB -0.419 37.983 38.487 -0.142 0.000 1.403 49 N HN 1.558 nan 8.380 nan 0.000 0.522 50 A N 2.131 124.928 122.820 -0.039 0.000 2.566 50 A HA 0.597 4.916 4.320 -0.000 0.000 0.297 50 A C -1.201 176.526 177.584 0.239 0.000 1.059 50 A CA -0.854 51.266 52.037 0.137 0.000 0.691 50 A CB 1.113 20.062 19.000 -0.085 0.000 1.282 50 A HN 0.551 nan 8.150 nan 0.000 0.401 51 E N 1.469 121.899 120.200 0.385 0.000 2.343 51 E HA 0.695 5.045 4.350 -0.000 0.000 0.278 51 E C -0.076 176.595 176.600 0.119 0.000 0.910 51 E CA -0.099 56.406 56.400 0.176 0.000 0.757 51 E CB 1.695 31.421 29.700 0.044 0.000 1.218 51 E HN 1.805 nan 8.360 nan 0.000 0.435 52 S N 0.841 116.551 115.700 0.017 0.000 3.443 52 S HA -0.221 4.249 4.470 -0.000 0.000 0.635 52 S C -0.422 174.217 174.600 0.065 0.000 2.555 52 S CA 0.709 58.878 58.200 -0.052 0.000 2.778 52 S CB -0.325 62.709 63.200 -0.278 0.000 0.331 52 S HN 0.723 nan 8.310 nan 0.000 1.765 53 R N 0.042 120.538 120.500 -0.006 0.000 2.457 53 R HA 0.591 4.931 4.340 -0.000 0.000 0.284 53 R C -1.162 175.064 176.300 -0.125 0.000 1.024 53 R CA -0.229 55.911 56.100 0.068 0.000 1.025 53 R CB 0.623 30.952 30.300 0.049 0.000 1.063 53 R HN 0.462 nan 8.270 nan 0.000 0.493 54 Y N -0.050 120.341 120.300 0.152 0.000 2.485 54 Y HA 0.265 4.814 4.550 -0.001 0.000 0.345 54 Y C 0.127 176.045 175.900 0.030 0.000 0.998 54 Y CA -1.043 57.103 58.100 0.078 0.000 1.059 54 Y CB 1.482 39.928 38.460 -0.022 0.000 1.234 54 Y HN 0.190 nan 8.280 nan 0.000 0.461 55 V N 4.745 124.738 119.914 0.131 0.000 2.655 55 V HA 0.167 4.287 4.120 -0.000 0.000 0.300 55 V C -0.124 176.008 176.094 0.064 0.000 1.044 55 V CA -0.049 62.295 62.300 0.073 0.000 1.095 55 V CB 0.204 32.053 31.823 0.044 0.000 0.952 55 V HN 0.594 nan 8.190 nan 0.000 0.485 56 L N 2.956 124.218 121.223 0.064 0.000 2.371 56 L HA 1.028 5.368 4.340 -0.000 0.000 0.262 56 L C -0.485 176.431 176.870 0.077 0.000 1.006 56 L CA -0.245 54.646 54.840 0.086 0.000 0.818 56 L CB 2.381 44.510 42.059 0.116 0.000 1.354 56 L HN 0.547 nan 8.230 nan 0.000 0.415 57 T N -0.018 114.608 114.554 0.120 0.000 2.894 57 T HA 0.911 5.260 4.350 -0.000 0.000 0.309 57 T C -0.539 174.273 174.700 0.188 0.000 1.208 57 T CA 0.154 62.321 62.100 0.111 0.000 1.016 57 T CB 1.564 70.477 68.868 0.075 0.000 1.192 57 T HN 1.373 nan 8.240 nan 0.000 0.491 58 G N 2.332 111.239 108.800 0.180 0.000 2.570 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 -1.984 173.027 174.900 0.185 0.000 1.266 58 G CA -0.767 44.469 45.100 0.227 0.000 0.825 58 G HN 0.728 nan 8.290 nan 0.000 0.483 59 R N -1.120 119.507 120.500 0.210 0.000 2.740 59 R HA 0.610 4.949 4.340 -0.000 0.000 0.273 59 R C -1.647 174.815 176.300 0.270 0.000 0.998 59 R CA -0.664 55.547 56.100 0.185 0.000 0.900 59 R CB 1.653 32.008 30.300 0.091 0.000 1.223 59 R HN 0.901 nan 8.270 nan 0.000 0.466 60 Y N -2.239 118.093 120.300 0.052 0.000 2.615 60 Y HA 0.444 4.993 4.550 -0.001 0.000 0.341 60 Y C -0.791 175.129 175.900 0.034 0.000 1.089 60 Y CA -1.638 56.492 58.100 0.050 0.000 1.049 60 Y CB 1.004 39.480 38.460 0.026 0.000 1.296 60 Y HN 0.431 nan 8.280 nan 0.000 0.470 61 D N 1.409 121.788 120.400 -0.035 0.000 2.342 61 D HA 0.122 4.762 4.640 -0.000 0.000 0.260 61 D C 0.610 176.771 176.300 -0.232 0.000 1.278 61 D CA 0.517 54.444 54.000 -0.122 0.000 0.910 61 D CB 0.799 41.617 40.800 0.030 0.000 1.079 61 D HN 0.678 nan 8.370 nan 0.000 0.496 62 S N 2.256 117.688 115.700 -0.447 0.000 2.631 62 S HA 0.275 4.745 4.470 -0.000 0.000 0.217 62 S C 0.761 175.314 174.600 -0.078 0.000 0.958 62 S CA -0.191 57.800 58.200 -0.348 0.000 0.920 62 S CB 0.328 63.263 63.200 -0.442 0.000 0.776 62 S HN 0.461 nan 8.310 nan 0.000 0.517 63 A N 2.401 125.195 122.820 -0.043 0.000 3.409 63 A HA 0.556 4.876 4.320 -0.000 0.000 0.282 63 A C -2.658 174.942 177.584 0.027 0.000 1.064 63 A CA -1.206 50.833 52.037 0.004 0.000 0.889 63 A CB 0.370 19.364 19.000 -0.010 0.000 1.251 63 A HN 0.353 nan 8.150 nan 0.000 0.538 64 P HA 0.382 nan 4.420 nan 0.000 0.271 64 P C 0.438 177.775 177.300 0.061 0.000 1.244 64 P CA 0.068 63.214 63.100 0.076 0.000 0.793 64 P CB 0.745 32.519 31.700 0.123 0.000 0.984 65 A N 1.034 123.889 122.820 0.058 0.000 2.406 65 A HA 0.332 4.652 4.320 -0.000 0.000 0.243 65 A C 1.001 178.617 177.584 0.052 0.000 1.082 65 A CA 0.303 52.368 52.037 0.047 0.000 0.786 65 A CB -0.617 18.409 19.000 0.042 0.000 1.029 65 A HN 0.624 nan 8.150 nan 0.000 0.495 66 T N -1.519 113.060 114.554 0.042 0.000 3.269 66 T HA 0.256 4.605 4.350 -0.000 0.000 0.269 66 T C -0.195 174.527 174.700 0.037 0.000 0.993 66 T CA 0.292 62.417 62.100 0.043 0.000 0.909 66 T CB -0.266 68.624 68.868 0.037 0.000 1.115 66 T HN 0.674 nan 8.240 nan 0.000 0.543 67 D N 0.277 120.700 120.400 0.037 0.000 2.424 67 D HA 0.317 4.957 4.640 -0.000 0.000 0.220 67 D C 1.533 177.853 176.300 0.033 0.000 1.150 67 D CA -0.088 53.931 54.000 0.032 0.000 0.831 67 D CB -0.319 40.498 40.800 0.028 0.000 0.981 67 D HN 0.465 nan 8.370 nan 0.000 0.500 68 G N -0.375 108.449 108.800 0.040 0.000 2.194 68 G HA2 -0.250 3.709 3.960 -0.000 0.000 0.236 68 G HA3 -0.250 3.709 3.960 -0.000 0.000 0.236 68 G C 0.370 175.295 174.900 0.041 0.000 0.987 68 G CA 0.080 45.202 45.100 0.038 0.000 0.635 68 G HN 0.392 nan 8.290 nan 0.000 0.520 69 S N 0.650 116.378 115.700 0.047 0.000 2.592 69 S HA 0.583 5.053 4.470 -0.000 0.000 0.271 69 S C 1.177 175.819 174.600 0.071 0.000 1.326 69 S CA 0.119 58.350 58.200 0.053 0.000 1.024 69 S CB 1.355 64.586 63.200 0.052 0.000 0.921 69 S HN 1.212 nan 8.310 nan 0.000 0.527 70 G N 0.720 109.564 108.800 0.072 0.000 2.653 70 G HA2 0.391 4.351 3.960 -0.000 0.000 0.265 70 G HA3 0.391 4.351 3.960 -0.000 0.000 0.265 70 G C -0.652 174.336 174.900 0.148 0.000 1.237 70 G CA -0.445 44.716 45.100 0.102 0.000 0.946 70 G HN 0.580 nan 8.290 nan 0.000 0.522 71 T N 0.827 115.515 114.554 0.223 0.000 2.770 71 T HA 0.556 4.906 4.350 -0.000 0.000 0.297 71 T C 0.582 175.416 174.700 0.224 0.000 0.997 71 T CA -0.002 62.246 62.100 0.247 0.000 0.949 71 T CB 1.015 70.087 68.868 0.340 0.000 0.941 71 T HN 0.815 nan 8.240 nan 0.000 0.457 72 A N 3.931 126.854 122.820 0.171 0.000 2.445 72 A HA 0.660 4.979 4.320 -0.000 0.000 0.242 72 A C -0.145 177.557 177.584 0.197 0.000 1.075 72 A CA -0.207 51.923 52.037 0.155 0.000 0.777 72 A CB -0.261 18.804 19.000 0.107 0.000 1.013 72 A HN 0.832 nan 8.150 nan 0.000 0.493 73 L N -1.248 120.093 121.223 0.197 0.000 2.765 73 L HA 1.024 5.363 4.340 -0.000 0.000 0.263 73 L C -0.197 176.802 176.870 0.215 0.000 1.068 73 L CA 0.030 55.017 54.840 0.246 0.000 0.903 73 L CB 1.137 43.373 42.059 0.295 0.000 1.512 73 L HN 1.327 nan 8.230 nan 0.000 0.404 74 G N -1.417 107.544 108.800 0.269 0.000 2.673 74 G HA2 0.660 4.620 3.960 -0.000 0.000 0.292 74 G HA3 0.660 4.620 3.960 -0.000 0.000 0.292 74 G C -2.455 172.662 174.900 0.361 0.000 1.450 74 G CA -0.044 45.172 45.100 0.194 0.000 0.837 74 G HN 1.538 nan 8.290 nan 0.000 0.505 75 W N -0.573 120.782 121.300 0.091 0.000 3.025 75 W HA 0.808 5.468 4.660 -0.000 0.000 0.343 75 W C -1.084 175.517 176.519 0.136 0.000 1.246 75 W CA -1.236 56.148 57.345 0.065 0.000 1.178 75 W CB 1.070 30.518 29.460 -0.020 0.000 1.463 75 W HN 0.610 nan 8.180 nan 0.000 0.578 76 T N 1.712 116.439 114.554 0.289 0.000 2.876 76 T HA 0.615 4.965 4.350 -0.000 0.000 0.289 76 T C -1.448 173.336 174.700 0.140 0.000 1.014 76 T CA -0.637 61.546 62.100 0.137 0.000 0.986 76 T CB 1.867 70.763 68.868 0.048 0.000 1.021 76 T HN 0.438 nan 8.240 nan 0.000 0.458 77 V N 2.160 122.058 119.914 -0.027 0.000 2.487 77 V HA 0.739 4.859 4.120 -0.000 0.000 0.298 77 V C -0.006 175.751 176.094 -0.561 0.000 1.028 77 V CA -0.953 61.130 62.300 -0.360 0.000 0.860 77 V CB 1.531 32.874 31.823 -0.800 0.000 0.991 77 V HN 1.109 nan 8.190 nan 0.000 0.427 78 A N 4.075 126.673 122.820 -0.371 0.000 2.289 78 A HA 0.565 4.885 4.320 -0.000 0.000 0.298 78 A C -0.567 176.848 177.584 -0.281 0.000 1.208 78 A CA -0.422 51.455 52.037 -0.266 0.000 0.845 78 A CB 0.222 19.189 19.000 -0.056 0.000 1.125 78 A HN 0.940 nan 8.150 nan 0.000 0.517 79 W N 2.593 123.860 121.300 -0.055 0.000 1.694 79 W HA 0.333 4.991 4.660 -0.003 0.000 0.425 79 W C 0.748 177.337 176.519 0.117 0.000 0.615 79 W CA -0.027 57.204 57.345 -0.190 0.000 2.237 79 W CB 0.157 29.427 29.460 -0.316 0.000 1.478 79 W HN 0.603 nan 8.180 nan 0.000 0.427 80 K N 2.837 123.486 120.400 0.415 0.000 2.426 80 K HA 0.281 4.600 4.320 -0.000 0.000 0.254 80 K C -0.347 176.438 176.600 0.308 0.000 0.936 80 K CA -0.475 56.007 56.287 0.325 0.000 0.801 80 K CB 0.828 33.420 32.500 0.153 0.000 1.139 80 K HN 0.179 nan 8.250 nan 0.000 0.424 81 N N 1.743 120.543 118.700 0.166 0.000 3.418 81 N HA 0.187 4.927 4.740 -0.000 0.000 0.316 81 N C -0.170 175.286 175.510 -0.089 0.000 1.601 81 N CA -0.684 52.334 53.050 -0.055 0.000 0.805 81 N CB -0.019 38.257 38.487 -0.353 0.000 1.873 81 N HN 0.365 nan 8.380 nan 0.000 0.615 82 N N -1.186 117.366 118.700 -0.247 0.000 2.512 82 N HA 0.020 4.760 4.740 -0.000 0.000 0.183 82 N C 0.275 175.445 175.510 -0.565 0.000 1.073 82 N CA 0.876 53.665 53.050 -0.435 0.000 0.911 82 N CB -0.232 37.867 38.487 -0.646 0.000 0.964 82 N HN 0.479 nan 8.380 nan 0.000 0.447 83 Y N -0.255 120.024 120.300 -0.036 0.000 2.522 83 Y HA 0.335 4.884 4.550 -0.001 0.000 0.277 83 Y C 0.691 176.608 175.900 0.028 0.000 1.104 83 Y CA 0.072 58.169 58.100 -0.005 0.000 1.260 83 Y CB 0.671 39.125 38.460 -0.010 0.000 1.151 83 Y HN -0.230 nan 8.280 nan 0.000 0.539 84 R N -0.119 120.494 120.500 0.189 0.000 2.663 84 R HA 0.318 4.658 4.340 -0.000 0.000 0.267 84 R C -1.831 174.559 176.300 0.150 0.000 1.038 84 R CA -0.904 55.296 56.100 0.167 0.000 0.886 84 R CB 1.581 32.017 30.300 0.228 0.000 1.249 84 R HN -0.146 nan 8.270 nan 0.000 0.463 85 N N 0.356 119.073 118.700 0.028 0.000 2.519 85 N HA 0.324 5.063 4.740 -0.000 0.000 0.286 85 N C -0.662 174.686 175.510 -0.269 0.000 1.079 85 N CA -0.235 52.760 53.050 -0.091 0.000 0.878 85 N CB 2.104 40.462 38.487 -0.214 0.000 1.375 85 N HN 0.736 nan 8.380 nan 0.000 0.514 86 A N 2.225 124.981 122.820 -0.106 0.000 2.275 86 A HA 0.128 4.447 4.320 -0.000 0.000 0.212 86 A C -0.014 177.555 177.584 -0.026 0.000 1.201 86 A CA 0.185 52.171 52.037 -0.087 0.000 0.843 86 A CB -0.514 18.452 19.000 -0.057 0.000 0.873 86 A HN 0.809 nan 8.150 nan 0.000 0.492 87 H N 0.414 119.540 119.070 0.094 0.000 2.672 87 H HA -0.141 4.420 4.556 0.008 0.000 0.325 87 H C 0.086 175.451 175.328 0.062 0.000 1.158 87 H CA 0.870 56.959 56.048 0.068 0.000 1.134 87 H CB -2.072 27.713 29.762 0.038 0.000 1.553 87 H HN 0.845 nan 8.280 nan 0.000 0.419 88 S N -1.628 114.189 115.700 0.195 0.000 2.587 88 S HA 0.905 5.374 4.470 -0.000 0.000 0.269 88 S C -0.875 173.894 174.600 0.282 0.000 1.154 88 S CA -0.451 57.859 58.200 0.185 0.000 0.824 88 S CB 3.005 66.270 63.200 0.109 0.000 1.118 88 S HN 1.038 nan 8.310 nan 0.000 0.462 89 A N 0.798 123.746 122.820 0.214 0.000 2.547 89 A HA 0.822 5.141 4.320 -0.000 0.000 0.297 89 A C -0.628 176.982 177.584 0.043 0.000 1.056 89 A CA -0.688 51.396 52.037 0.078 0.000 0.688 89 A CB 1.687 20.678 19.000 -0.014 0.000 1.282 89 A HN 0.873 nan 8.150 nan 0.000 0.400 90 T N 2.041 116.555 114.554 -0.067 0.000 2.829 90 T HA 0.718 5.068 4.350 -0.000 0.000 0.280 90 T C 0.037 174.485 174.700 -0.419 0.000 0.999 90 T CA -0.051 61.856 62.100 -0.322 0.000 0.983 90 T CB 1.411 69.844 68.868 -0.726 0.000 0.968 90 T HN 1.039 nan 8.240 nan 0.000 0.446 91 T N 0.188 114.497 114.554 -0.409 0.000 2.829 91 T HA 0.620 4.970 4.350 -0.000 0.000 0.280 91 T C -0.979 173.446 174.700 -0.458 0.000 0.999 91 T CA -0.882 61.029 62.100 -0.315 0.000 0.983 91 T CB 1.146 69.920 68.868 -0.156 0.000 0.968 91 T HN 0.544 nan 8.240 nan 0.000 0.446 92 W N 1.665 122.567 121.300 -0.663 0.000 2.529 92 W HA 0.576 5.236 4.660 0.001 0.000 0.321 92 W C 0.005 176.192 176.519 -0.555 0.000 1.047 92 W CA -0.863 56.054 57.345 -0.713 0.000 1.216 92 W CB 2.223 30.769 29.460 -1.522 0.000 1.357 92 W HN 0.691 nan 8.180 nan 0.000 0.489 93 S N 1.854 117.509 115.700 -0.075 0.000 2.519 93 S HA 0.868 5.338 4.470 -0.000 0.000 0.309 93 S C -0.077 174.550 174.600 0.046 0.000 1.100 93 S CA -0.042 58.148 58.200 -0.017 0.000 1.059 93 S CB 1.306 64.497 63.200 -0.014 0.000 1.008 93 S HN 0.748 nan 8.310 nan 0.000 0.478 94 G N 2.737 111.590 108.800 0.088 0.000 2.510 94 G HA2 0.558 4.517 3.960 -0.000 0.000 0.277 94 G HA3 0.558 4.517 3.960 -0.000 0.000 0.277 94 G C -2.112 172.875 174.900 0.145 0.000 1.223 94 G CA -0.666 44.509 45.100 0.126 0.000 0.887 94 G HN 0.856 nan 8.290 nan 0.000 0.485 95 Q N -1.280 118.616 119.800 0.160 0.000 2.377 95 Q HA 0.590 4.930 4.340 -0.000 0.000 0.279 95 Q C -1.937 174.175 176.000 0.188 0.000 1.049 95 Q CA -1.040 54.865 55.803 0.171 0.000 0.825 95 Q CB 2.570 31.388 28.738 0.132 0.000 1.401 95 Q HN 0.727 nan 8.270 nan 0.000 0.404 96 Y N 1.643 121.985 120.300 0.070 0.000 2.304 96 Y HA 0.527 5.076 4.550 -0.001 0.000 0.328 96 Y C -1.287 174.665 175.900 0.088 0.000 1.123 96 Y CA -0.403 57.725 58.100 0.046 0.000 1.218 96 Y CB 1.302 39.768 38.460 0.010 0.000 1.207 96 Y HN 0.496 nan 8.280 nan 0.000 0.495 97 V N 7.518 127.132 119.914 -0.500 0.000 2.376 97 V HA 0.492 4.611 4.120 -0.000 0.000 0.287 97 V C 0.565 176.281 176.094 -0.629 0.000 1.015 97 V CA -0.358 61.712 62.300 -0.383 0.000 0.834 97 V CB 0.745 32.492 31.823 -0.126 0.000 1.001 97 V HN 1.076 nan 8.190 nan 0.000 0.428 98 G N 2.564 111.033 108.800 -0.552 0.000 2.508 98 G HA2 0.773 4.733 3.960 -0.000 0.000 0.278 98 G HA3 0.773 4.733 3.960 -0.000 0.000 0.278 98 G C 0.324 175.174 174.900 -0.084 0.000 1.389 98 G CA 0.202 45.118 45.100 -0.306 0.000 1.050 98 G HN 1.560 nan 8.290 nan 0.000 0.522 99 G N -2.508 106.297 108.800 0.009 0.000 2.409 99 G HA2 0.388 4.347 3.960 -0.000 0.000 0.421 99 G HA3 0.388 4.347 3.960 -0.000 0.000 0.421 99 G C 0.908 175.824 174.900 0.026 0.000 1.259 99 G CA 0.551 45.661 45.100 0.018 0.000 1.011 99 G HN 1.653 nan 8.290 nan 0.000 0.497 100 A N -0.748 122.086 122.820 0.022 0.000 2.014 100 A HA 0.334 4.654 4.320 -0.000 0.000 0.218 100 A C 1.304 178.902 177.584 0.023 0.000 1.163 100 A CA 2.425 54.474 52.037 0.021 0.000 0.652 100 A CB -0.144 18.866 19.000 0.017 0.000 0.808 100 A HN 1.237 nan 8.150 nan 0.000 0.449 101 E N 0.649 120.867 120.200 0.030 0.000 3.167 101 E HA 0.505 4.855 4.350 -0.000 0.000 0.212 101 E C -0.392 176.251 176.600 0.072 0.000 1.143 101 E CA -0.282 56.146 56.400 0.047 0.000 1.002 101 E CB 0.039 29.767 29.700 0.047 0.000 1.315 101 E HN 0.313 nan 8.360 nan 0.000 0.422 102 A N 3.030 125.900 122.820 0.084 0.000 2.520 102 A HA 0.323 4.643 4.320 -0.000 0.000 0.235 102 A C 0.218 177.995 177.584 0.322 0.000 1.065 102 A CA 0.130 52.248 52.037 0.135 0.000 0.764 102 A CB 0.296 19.453 19.000 0.262 0.000 1.002 102 A HN 0.660 nan 8.150 nan 0.000 0.502 103 R N 0.972 121.616 120.500 0.240 0.000 2.698 103 R HA 0.654 4.994 4.340 -0.000 0.000 0.275 103 R C -1.711 174.681 176.300 0.153 0.000 1.001 103 R CA -0.630 55.661 56.100 0.319 0.000 0.896 103 R CB 1.363 31.773 30.300 0.183 0.000 1.218 103 R HN 0.681 nan 8.270 nan 0.000 0.462 104 I N 3.506 124.169 120.570 0.155 0.000 2.382 104 I HA 0.329 4.498 4.170 -0.000 0.000 0.286 104 I C -0.722 175.580 176.117 0.308 0.000 1.002 104 I CA -0.928 60.438 61.300 0.109 0.000 1.135 104 I CB 1.729 39.635 38.000 -0.158 0.000 1.288 104 I HN 0.409 nan 8.210 nan 0.000 0.448 105 N N 5.037 123.880 118.700 0.239 0.000 2.425 105 N HA 0.468 5.207 4.740 -0.000 0.000 0.268 105 N C -0.406 175.257 175.510 0.256 0.000 0.991 105 N CA -0.258 52.938 53.050 0.244 0.000 0.931 105 N CB 2.171 40.753 38.487 0.157 0.000 1.130 105 N HN 0.651 nan 8.380 nan 0.000 0.493 106 T N -1.044 113.704 114.554 0.323 0.000 2.906 106 T HA 0.535 4.884 4.350 -0.000 0.000 0.295 106 T C -0.544 174.304 174.700 0.247 0.000 1.075 106 T CA -0.848 61.437 62.100 0.308 0.000 1.005 106 T CB 2.110 71.267 68.868 0.481 0.000 1.136 106 T HN 0.288 nan 8.240 nan 0.000 0.498 107 Q N 0.837 120.717 119.800 0.133 0.000 2.377 107 Q HA 0.608 4.948 4.340 -0.000 0.000 0.271 107 Q C -1.138 174.843 176.000 -0.031 0.000 1.077 107 Q CA -1.009 54.787 55.803 -0.012 0.000 0.820 107 Q CB 2.474 31.168 28.738 -0.073 0.000 1.347 107 Q HN 0.841 nan 8.270 nan 0.000 0.444 108 W N 1.761 122.946 121.300 -0.192 0.000 3.031 108 W HA 0.724 5.383 4.660 -0.002 0.000 0.337 108 W C -2.112 174.203 176.519 -0.339 0.000 1.187 108 W CA -1.053 56.025 57.345 -0.445 0.000 1.166 108 W CB 0.744 29.656 29.460 -0.913 0.000 1.437 108 W HN 0.431 nan 8.180 nan 0.000 0.551 109 L N 3.902 125.145 121.223 0.033 0.000 2.376 109 L HA 0.374 4.714 4.340 -0.000 0.000 0.275 109 L C -0.890 176.001 176.870 0.036 0.000 0.987 109 L CA -0.971 53.887 54.840 0.029 0.000 0.828 109 L CB 1.784 43.809 42.059 -0.056 0.000 1.249 109 L HN 0.279 nan 8.230 nan 0.000 0.409 110 L N 3.413 124.714 121.223 0.129 0.000 2.295 110 L HA 0.526 4.866 4.340 -0.000 0.000 0.281 110 L C -0.330 176.543 176.870 0.004 0.000 1.018 110 L CA 0.242 55.087 54.840 0.010 0.000 0.841 110 L CB 1.421 43.450 42.059 -0.050 0.000 1.218 110 L HN 0.431 nan 8.230 nan 0.000 0.424 111 T N 3.387 117.937 114.554 -0.007 0.000 2.767 111 T HA 0.482 4.832 4.350 -0.000 0.000 0.284 111 T C 0.072 174.774 174.700 0.003 0.000 0.973 111 T CA -0.236 61.857 62.100 -0.011 0.000 0.996 111 T CB 0.838 69.699 68.868 -0.012 0.000 0.927 111 T HN 0.665 nan 8.240 nan 0.000 0.456 112 S N 1.886 117.576 115.700 -0.017 0.000 2.541 112 S HA 0.579 5.049 4.470 -0.000 0.000 0.283 112 S C 0.879 175.478 174.600 -0.002 0.000 1.196 112 S CA -0.873 57.326 58.200 -0.002 0.000 1.062 112 S CB 1.220 64.401 63.200 -0.032 0.000 1.009 112 S HN 0.892 nan 8.310 nan 0.000 0.502 113 G N 2.144 110.960 108.800 0.026 0.000 2.340 113 G HA2 0.428 4.388 3.960 -0.000 0.000 0.245 113 G HA3 0.428 4.388 3.960 -0.000 0.000 0.245 113 G C 0.113 174.998 174.900 -0.025 0.000 1.294 113 G CA -0.149 44.951 45.100 0.000 0.000 0.896 113 G HN 0.718 nan 8.290 nan 0.000 0.522 114 T N -1.182 113.350 114.554 -0.037 0.000 2.865 114 T HA 0.706 5.056 4.350 -0.000 0.000 0.294 114 T C 0.426 175.105 174.700 -0.034 0.000 1.119 114 T CA -0.194 61.877 62.100 -0.048 0.000 1.007 114 T CB 1.397 70.220 68.868 -0.076 0.000 1.225 114 T HN 0.853 nan 8.240 nan 0.000 0.515 115 T N -1.326 113.211 114.554 -0.028 0.000 2.802 115 T HA 0.215 4.564 4.350 -0.000 0.000 0.305 115 T C 1.210 175.912 174.700 0.003 0.000 1.053 115 T CA 0.077 62.171 62.100 -0.010 0.000 1.058 115 T CB 0.658 69.526 68.868 0.001 0.000 0.988 115 T HN 0.936 nan 8.240 nan 0.000 0.539 116 E N 0.937 121.145 120.200 0.014 0.000 2.130 116 E HA -0.199 4.151 4.350 -0.000 0.000 0.196 116 E C 2.159 178.795 176.600 0.059 0.000 0.998 116 E CA 1.287 57.705 56.400 0.029 0.000 0.806 116 E CB -0.645 29.070 29.700 0.026 0.000 0.738 116 E HN 0.824 nan 8.360 nan 0.000 0.459 117 A N 0.538 123.399 122.820 0.067 0.000 2.066 117 A HA -0.054 4.266 4.320 -0.000 0.000 0.218 117 A C 1.590 179.296 177.584 0.204 0.000 1.157 117 A CA 0.962 53.071 52.037 0.120 0.000 0.670 117 A CB -0.086 18.972 19.000 0.096 0.000 0.804 117 A HN 0.223 nan 8.150 nan 0.000 0.453 118 N N -0.213 118.541 118.700 0.090 0.000 2.230 118 N HA 0.222 4.962 4.740 -0.000 0.000 0.202 118 N C 1.386 176.791 175.510 -0.174 0.000 1.119 118 N CA 0.741 53.767 53.050 -0.040 0.000 0.851 118 N CB 0.200 38.628 38.487 -0.099 0.000 0.990 118 N HN 0.414 nan 8.380 nan 0.000 0.497 119 A N 1.191 124.005 122.820 -0.010 0.000 2.024 119 A HA -0.135 4.184 4.320 -0.000 0.000 0.220 119 A C 1.918 179.484 177.584 -0.029 0.000 1.164 119 A CA 0.864 52.886 52.037 -0.026 0.000 0.643 119 A CB -0.926 18.095 19.000 0.035 0.000 0.806 119 A HN 0.640 nan 8.150 nan 0.000 0.451 120 W N 1.256 122.552 121.300 -0.007 0.000 2.364 120 W HA -0.141 4.516 4.660 -0.005 0.000 0.281 120 W C 0.850 177.363 176.519 -0.010 0.000 1.219 120 W CA 1.284 58.623 57.345 -0.009 0.000 1.220 120 W CB -0.517 28.937 29.460 -0.009 0.000 1.127 120 W HN 0.517 nan 8.180 nan 0.000 0.556 121 K N 1.312 121.144 120.400 -0.947 0.000 2.593 121 K HA 0.258 4.578 4.320 -0.000 0.000 0.208 121 K C 1.286 177.614 176.600 -0.454 0.000 1.051 121 K CA 0.584 56.328 56.287 -0.905 0.000 1.111 121 K CB -0.029 31.565 32.500 -1.510 0.000 0.849 121 K HN -0.024 nan 8.250 nan 0.000 0.479 122 S N -0.296 115.237 115.700 -0.278 0.000 2.470 122 S HA -0.003 4.467 4.470 -0.000 0.000 0.225 122 S C 0.476 175.013 174.600 -0.105 0.000 1.006 122 S CA 0.104 58.206 58.200 -0.164 0.000 0.934 122 S CB -0.111 63.027 63.200 -0.103 0.000 0.778 122 S HN 0.210 nan 8.310 nan 0.000 0.517 123 T N 2.533 117.033 114.554 -0.090 0.000 2.847 123 T HA 0.570 4.919 4.350 -0.000 0.000 0.291 123 T C -0.637 174.041 174.700 -0.038 0.000 0.998 123 T CA -0.581 61.490 62.100 -0.048 0.000 0.967 123 T CB 1.419 70.266 68.868 -0.036 0.000 0.954 123 T HN 0.186 nan 8.240 nan 0.000 0.441 124 L N 2.882 124.108 121.223 0.006 0.000 2.399 124 L HA 0.771 5.110 4.340 -0.000 0.000 0.266 124 L C -0.033 176.825 176.870 -0.020 0.000 1.114 124 L CA -0.869 53.992 54.840 0.035 0.000 0.804 124 L CB 1.379 43.534 42.059 0.159 0.000 1.146 124 L HN 0.334 nan 8.230 nan 0.000 0.451 125 V N 1.550 121.311 119.914 -0.253 0.000 2.735 125 V HA 0.980 5.100 4.120 -0.000 0.000 0.310 125 V C -0.199 175.263 176.094 -1.054 0.000 1.061 125 V CA 0.163 62.123 62.300 -0.566 0.000 0.913 125 V CB 1.774 33.403 31.823 -0.323 0.000 1.005 125 V HN 0.860 nan 8.190 nan 0.000 0.428 126 G N 3.926 111.630 108.800 -1.826 0.000 2.634 126 G HA2 0.684 4.644 3.960 -0.000 0.000 0.309 126 G HA3 0.684 4.644 3.960 -0.000 0.000 0.309 126 G C -1.627 172.525 174.900 -1.246 0.000 1.299 126 G CA -0.218 43.914 45.100 -1.614 0.000 0.798 126 G HN 1.560 nan 8.290 nan 0.000 0.490 127 H N -1.363 117.364 119.070 -0.571 0.000 2.856 127 H HA 0.741 5.296 4.556 -0.001 0.000 0.355 127 H C -2.023 173.440 175.328 0.225 0.000 1.079 127 H CA -0.962 55.005 56.048 -0.135 0.000 1.240 127 H CB 2.382 32.085 29.762 -0.098 0.000 1.701 127 H HN 0.264 nan 8.280 nan 0.000 0.527 128 D N 1.808 122.471 120.400 0.437 0.000 2.505 128 D HA 0.330 4.970 4.640 -0.000 0.000 0.249 128 D C -0.669 175.759 176.300 0.213 0.000 1.082 128 D CA -0.436 53.744 54.000 0.300 0.000 0.839 128 D CB 2.399 43.444 40.800 0.408 0.000 1.317 128 D HN 0.600 nan 8.370 nan 0.000 0.497 129 T N 1.724 116.304 114.554 0.042 0.000 2.797 129 T HA 0.601 4.951 4.350 -0.000 0.000 0.279 129 T C -1.069 173.626 174.700 -0.009 0.000 0.991 129 T CA -0.469 61.704 62.100 0.122 0.000 0.979 129 T CB 0.087 69.052 68.868 0.162 0.000 0.943 129 T HN 0.094 nan 8.240 nan 0.000 0.444 130 F N 2.994 123.119 119.950 0.291 0.000 2.469 130 F HA 0.626 5.152 4.527 -0.001 0.000 0.332 130 F C 1.092 177.221 175.800 0.548 0.000 1.103 130 F CA -0.577 57.662 58.000 0.398 0.000 0.979 130 F CB 2.304 41.513 39.000 0.348 0.000 1.137 130 F HN 0.621 nan 8.300 nan 0.000 0.463 131 T N -1.733 113.261 114.554 0.735 0.000 2.864 131 T HA 0.417 4.767 4.350 -0.000 0.000 0.289 131 T C 0.101 175.029 174.700 0.381 0.000 1.082 131 T CA -1.035 61.423 62.100 0.597 0.000 1.009 131 T CB 1.998 71.054 68.868 0.313 0.000 1.234 131 T HN 0.577 nan 8.240 nan 0.000 0.526 132 K N 0.247 120.626 120.400 -0.035 0.000 2.417 132 K HA 0.291 4.610 4.320 -0.000 0.000 0.196 132 K C -0.037 176.609 176.600 0.077 0.000 1.023 132 K CA -0.095 56.069 56.287 -0.205 0.000 1.122 132 K CB 0.247 32.424 32.500 -0.539 0.000 0.850 132 K HN 0.386 nan 8.250 nan 0.000 0.521 133 V N 2.838 122.824 119.914 0.120 0.000 2.439 133 V HA 0.023 4.143 4.120 -0.000 0.000 0.271 133 V C 0.358 176.397 176.094 -0.093 0.000 1.040 133 V CA -0.370 61.953 62.300 0.039 0.000 1.002 133 V CB 0.453 32.290 31.823 0.024 0.000 1.000 133 V HN 0.145 nan 8.190 nan 0.000 0.477 134 K N 6.551 126.766 120.400 -0.308 0.000 2.412 134 K HA 0.235 4.554 4.320 -0.000 0.000 0.284 134 K C -1.826 174.491 176.600 -0.472 0.000 1.046 134 K CA -1.062 54.755 56.287 -0.783 0.000 0.999 134 K CB 0.425 32.674 32.500 -0.418 0.000 0.941 134 K HN 0.480 nan 8.250 nan 0.000 0.474 135 P HA 0.000 nan 4.420 nan 0.000 0.216 135 P CA 0.000 62.961 63.100 -0.231 0.000 0.800 135 P CB 0.000 31.589 31.700 -0.185 0.000 0.726