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 1kff_1_C DATA FIRST_RESID 16 DATA SEQUENCE GITGTWYNQL GSTFIVTAGA DGALTGTYVT ARGNAESRYV LTGRYDSAPA DATA SEQUENCE TDGSGTALGW TVAWKNNYRN AHSATTWSGQ YVGGAEARIN TQWLLTSGTT DATA SEQUENCE EANAWKSTLV GHDTFTKVK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 16 G HA2 0.000 nan 3.960 nan 0.000 0.244 16 G HA3 0.000 2.443 3.960 -2.529 0.000 0.244 16 G C 0.000 174.800 174.900 -0.166 0.000 0.946 16 G CA 0.000 45.046 45.100 -0.090 0.000 0.502 17 I N 2.061 122.384 120.570 -0.411 0.000 2.286 17 I HA 0.020 2.672 4.170 -2.529 0.000 0.245 17 I C 1.245 177.357 176.117 -0.009 0.000 1.104 17 I CA 0.959 62.109 61.300 -0.250 0.000 1.397 17 I CB -0.296 37.352 38.000 -0.587 0.000 1.072 17 I HN -0.016 nan 8.210 nan 0.000 0.417 18 T N 1.776 116.251 114.554 -0.132 0.000 2.902 18 T HA 0.402 3.235 4.350 -2.529 0.000 0.301 18 T C 0.300 174.931 174.700 -0.115 0.000 1.012 18 T CA 0.819 62.842 62.100 -0.127 0.000 1.151 18 T CB 0.564 69.354 68.868 -0.130 0.000 0.946 18 T HN 0.684 nan 8.240 nan 0.000 0.542 19 G N 2.618 111.317 108.800 -0.169 0.000 2.320 19 G HA2 0.227 2.669 3.960 -2.529 0.000 0.274 19 G HA3 0.227 2.669 3.960 -2.529 0.000 0.274 19 G C -0.917 173.742 174.900 -0.402 0.000 1.324 19 G CA -0.910 44.019 45.100 -0.284 0.000 0.957 19 G HN 0.661 nan 8.290 nan 0.000 0.481 20 T N 0.776 115.004 114.554 -0.544 0.000 2.771 20 T HA 0.610 3.443 4.350 -2.529 0.000 0.281 20 T C -1.169 172.996 174.700 -0.891 0.000 0.982 20 T CA 0.198 61.926 62.100 -0.620 0.000 0.978 20 T CB 0.773 69.358 68.868 -0.471 0.000 0.930 20 T HN 0.446 nan 8.240 nan 0.000 0.447 21 W N 2.092 122.901 121.300 -0.818 0.000 2.761 21 W HA 0.637 3.779 4.660 -2.531 0.000 0.340 21 W C -1.041 175.219 176.519 -0.432 0.000 1.072 21 W CA -0.927 56.117 57.345 -0.502 0.000 1.215 21 W CB 1.147 30.378 29.460 -0.382 0.000 1.420 21 W HN 0.581 nan 8.180 nan 0.000 0.519 22 Y N 2.660 123.210 120.300 0.416 0.000 2.409 22 Y HA 0.301 3.332 4.550 -2.531 0.000 0.343 22 Y C 0.566 176.659 175.900 0.322 0.000 0.973 22 Y CA -1.171 57.104 58.100 0.291 0.000 1.064 22 Y CB 1.429 39.969 38.460 0.133 0.000 1.207 22 Y HN 0.422 nan 8.280 nan 0.000 0.452 23 N N 1.142 120.020 118.700 0.297 0.000 2.604 23 N HA 0.065 3.288 4.740 -2.529 0.000 0.297 23 N C 0.659 176.205 175.510 0.059 0.000 1.266 23 N CA -0.665 52.354 53.050 -0.051 0.000 0.961 23 N CB 0.591 38.844 38.487 -0.390 0.000 1.166 23 N HN 0.690 nan 8.380 nan 0.000 0.601 24 Q N -0.319 119.487 119.800 0.009 0.000 2.224 24 Q HA -0.001 2.822 4.340 -2.529 0.000 0.203 24 Q C 1.038 177.068 176.000 0.050 0.000 0.970 24 Q CA 1.288 57.116 55.803 0.041 0.000 0.865 24 Q CB -0.353 28.405 28.738 0.034 0.000 0.922 24 Q HN 0.665 nan 8.270 nan 0.000 0.445 25 L N -0.011 121.247 121.223 0.059 0.000 2.741 25 L HA 0.357 3.180 4.340 -2.529 0.000 0.237 25 L C 0.750 177.668 176.870 0.081 0.000 1.178 25 L CA 0.324 55.202 54.840 0.064 0.000 0.973 25 L CB 0.246 42.345 42.059 0.067 0.000 1.255 25 L HN 0.458 nan 8.230 nan 0.000 0.498 26 G N -0.977 107.883 108.800 0.099 0.000 2.184 26 G HA2 -0.232 2.211 3.960 -2.529 0.000 0.206 26 G HA3 -0.232 2.211 3.960 -2.529 0.000 0.206 26 G C 0.321 175.303 174.900 0.136 0.000 0.995 26 G CA 0.040 45.203 45.100 0.104 0.000 0.651 26 G HN 0.281 nan 8.290 nan 0.000 0.511 27 S N 0.223 116.018 115.700 0.158 0.000 2.632 27 S HA 0.757 3.710 4.470 -2.529 0.000 0.267 27 S C 0.160 174.818 174.600 0.096 0.000 1.276 27 S CA 0.558 58.834 58.200 0.126 0.000 0.998 27 S CB 1.570 64.884 63.200 0.190 0.000 0.953 27 S HN 0.497 nan 8.310 nan 0.000 0.547 28 T N 2.366 116.861 114.554 -0.099 0.000 2.933 28 T HA 0.533 3.366 4.350 -2.529 0.000 0.305 28 T C -1.545 172.998 174.700 -0.261 0.000 1.092 28 T CA -0.474 61.559 62.100 -0.112 0.000 1.008 28 T CB 1.004 69.839 68.868 -0.056 0.000 1.102 28 T HN 0.450 nan 8.240 nan 0.000 0.469 29 F N 3.446 123.156 119.950 -0.400 0.000 2.539 29 F HA 0.815 3.830 4.527 -2.520 0.000 0.318 29 F C -2.088 173.526 175.800 -0.310 0.000 1.135 29 F CA -1.712 56.016 58.000 -0.454 0.000 0.915 29 F CB 0.636 39.261 39.000 -0.625 0.000 1.176 29 F HN 0.447 nan 8.300 nan 0.000 0.440 30 I N 6.725 127.095 120.570 -0.334 0.000 2.378 30 I HA 0.644 3.296 4.170 -2.529 0.000 0.291 30 I C -1.001 174.929 176.117 -0.312 0.000 0.992 30 I CA -1.051 60.033 61.300 -0.359 0.000 1.154 30 I CB 1.825 39.701 38.000 -0.206 0.000 1.315 30 I HN 0.634 nan 8.210 nan 0.000 0.448 31 V N 5.222 124.917 119.914 -0.365 0.000 2.971 31 V HA 0.608 3.210 4.120 -2.529 0.000 0.309 31 V C -0.761 175.208 176.094 -0.209 0.000 1.130 31 V CA -0.004 62.132 62.300 -0.274 0.000 0.964 31 V CB 2.677 34.289 31.823 -0.350 0.000 1.029 31 V HN 0.741 nan 8.190 nan 0.000 0.427 32 T N 5.478 119.941 114.554 -0.152 0.000 2.792 32 T HA 0.729 3.561 4.350 -2.529 0.000 0.280 32 T C -0.297 174.329 174.700 -0.124 0.000 0.990 32 T CA 0.097 62.122 62.100 -0.124 0.000 0.960 32 T CB 1.420 70.239 68.868 -0.081 0.000 0.939 32 T HN 1.157 nan 8.240 nan 0.000 0.439 33 A N 2.840 125.563 122.820 -0.161 0.000 2.280 33 A HA 0.726 3.529 4.320 -2.529 0.000 0.320 33 A C 0.733 178.324 177.584 0.011 0.000 1.366 33 A CA -0.627 51.295 52.037 -0.192 0.000 0.938 33 A CB 0.111 18.779 19.000 -0.554 0.000 1.157 33 A HN 0.922 nan 8.150 nan 0.000 0.536 34 G N 0.458 109.338 108.800 0.134 0.000 2.476 34 G HA2 0.483 2.926 3.960 -2.529 0.000 0.286 34 G HA3 0.483 2.926 3.960 -2.529 0.000 0.286 34 G C 1.050 176.051 174.900 0.168 0.000 1.177 34 G CA 0.070 45.238 45.100 0.113 0.000 0.870 34 G HN 1.237 nan 8.290 nan 0.000 0.528 35 A N 0.541 123.414 122.820 0.088 0.000 2.024 35 A HA -0.082 2.721 4.320 -2.529 0.000 0.220 35 A C 1.827 179.421 177.584 0.017 0.000 1.164 35 A CA 2.053 54.129 52.037 0.065 0.000 0.643 35 A CB -0.228 18.791 19.000 0.032 0.000 0.806 35 A HN 0.658 nan 8.150 nan 0.000 0.451 36 D N -2.289 118.117 120.400 0.010 0.000 2.328 36 D HA 0.272 3.395 4.640 -2.529 0.000 0.226 36 D C 1.114 177.367 176.300 -0.079 0.000 1.066 36 D CA 0.911 54.894 54.000 -0.029 0.000 0.861 36 D CB -0.475 40.320 40.800 -0.007 0.000 0.912 36 D HN 0.758 nan 8.370 nan 0.000 0.521 37 G N -0.527 108.193 108.800 -0.134 0.000 2.179 37 G HA2 -0.117 2.326 3.960 -2.529 0.000 0.220 37 G HA3 -0.117 2.326 3.960 -2.529 0.000 0.220 37 G C 0.446 175.345 174.900 -0.003 0.000 0.990 37 G CA 0.023 44.928 45.100 -0.325 0.000 0.646 37 G HN 0.783 nan 8.290 nan 0.000 0.517 38 A N 0.459 123.353 122.820 0.124 0.000 2.388 38 A HA 0.748 3.550 4.320 -2.529 0.000 0.257 38 A C 0.276 177.982 177.584 0.202 0.000 1.095 38 A CA 0.098 52.223 52.037 0.147 0.000 0.791 38 A CB 0.420 19.468 19.000 0.081 0.000 1.029 38 A HN 0.825 nan 8.150 nan 0.000 0.489 39 L N 2.285 123.593 121.223 0.142 0.000 2.341 39 L HA 0.666 3.489 4.340 -2.529 0.000 0.278 39 L C 0.174 177.053 176.870 0.015 0.000 1.005 39 L CA -0.457 54.412 54.840 0.048 0.000 0.818 39 L CB 2.207 44.280 42.059 0.024 0.000 1.259 39 L HN 0.916 nan 8.230 nan 0.000 0.418 40 T N -0.667 113.873 114.554 -0.024 0.000 2.916 40 T HA 0.916 3.748 4.350 -2.529 0.000 0.305 40 T C -0.292 174.376 174.700 -0.053 0.000 1.119 40 T CA -0.336 61.750 62.100 -0.023 0.000 1.008 40 T CB 2.585 71.447 68.868 -0.010 0.000 1.129 40 T HN 0.930 nan 8.240 nan 0.000 0.480 41 G N 0.434 109.210 108.800 -0.041 0.000 2.356 41 G HA2 0.582 3.025 3.960 -2.529 0.000 0.281 41 G HA3 0.582 3.025 3.960 -2.529 0.000 0.281 41 G C -0.908 173.989 174.900 -0.004 0.000 1.246 41 G CA 0.004 45.076 45.100 -0.046 0.000 0.889 41 G HN 1.579 nan 8.290 nan 0.000 0.486 42 T N -2.152 112.410 114.554 0.013 0.000 2.912 42 T HA 0.662 3.495 4.350 -2.529 0.000 0.299 42 T C -1.899 172.889 174.700 0.147 0.000 1.052 42 T CA -0.514 61.632 62.100 0.077 0.000 0.996 42 T CB 1.953 70.854 68.868 0.054 0.000 1.070 42 T HN 1.242 nan 8.240 nan 0.000 0.465 43 Y N 3.260 123.621 120.300 0.101 0.000 2.364 43 Y HA 0.672 3.722 4.550 -2.500 0.000 0.340 43 Y C -1.272 174.792 175.900 0.273 0.000 0.975 43 Y CA -0.822 57.370 58.100 0.153 0.000 1.089 43 Y CB 1.711 40.230 38.460 0.098 0.000 1.192 43 Y HN 0.681 nan 8.280 nan 0.000 0.454 44 V N 5.866 125.847 119.914 0.112 0.000 2.409 44 V HA 0.345 2.947 4.120 -2.529 0.000 0.291 44 V C -0.082 176.153 176.094 0.235 0.000 1.020 44 V CA -0.735 61.700 62.300 0.224 0.000 0.848 44 V CB 1.604 33.481 31.823 0.090 0.000 0.990 44 V HN 0.921 nan 8.190 nan 0.000 0.430 45 T N 2.047 116.844 114.554 0.404 0.000 2.788 45 T HA 0.476 3.309 4.350 -2.529 0.000 0.287 45 T C 1.610 176.423 174.700 0.188 0.000 1.007 45 T CA 0.105 62.407 62.100 0.336 0.000 1.005 45 T CB 1.366 70.428 68.868 0.324 0.000 1.012 45 T HN 0.856 nan 8.240 nan 0.000 0.530 46 A N 0.622 123.529 122.820 0.145 0.000 1.985 46 A HA -0.251 2.552 4.320 -2.529 0.000 0.223 46 A C 2.418 180.049 177.584 0.077 0.000 1.189 46 A CA 2.094 54.190 52.037 0.099 0.000 0.658 46 A CB -0.991 18.053 19.000 0.074 0.000 0.820 46 A HN 0.894 nan 8.150 nan 0.000 0.464 47 R N -1.477 119.068 120.500 0.075 0.000 2.241 47 R HA -0.017 2.805 4.340 -2.529 0.000 0.224 47 R C 1.570 177.894 176.300 0.040 0.000 1.101 47 R CA 0.852 56.981 56.100 0.049 0.000 0.995 47 R CB -0.474 29.851 30.300 0.041 0.000 0.870 47 R HN 0.831 nan 8.270 nan 0.000 0.463 48 G N 0.628 109.463 108.800 0.058 0.000 2.180 48 G HA2 -0.366 2.077 3.960 -2.529 0.000 0.263 48 G HA3 -0.366 2.077 3.960 -2.529 0.000 0.263 48 G C -0.138 174.770 174.900 0.014 0.000 0.989 48 G CA 0.630 45.756 45.100 0.043 0.000 0.692 48 G HN 0.498 nan 8.290 nan 0.000 0.526 49 N N -0.386 118.314 118.700 -0.000 0.000 2.513 49 N HA 0.484 3.707 4.740 -2.529 0.000 0.274 49 N C 1.669 177.125 175.510 -0.090 0.000 1.189 49 N CA 0.036 53.055 53.050 -0.052 0.000 0.975 49 N CB 0.600 39.049 38.487 -0.062 0.000 1.157 49 N HN 0.237 nan 8.380 nan 0.000 0.465 50 A N 1.926 124.658 122.820 -0.147 0.000 2.019 50 A HA -0.173 2.630 4.320 -2.529 0.000 0.219 50 A C 1.483 178.877 177.584 -0.317 0.000 1.164 50 A CA 1.278 53.207 52.037 -0.180 0.000 0.644 50 A CB -0.432 18.459 19.000 -0.183 0.000 0.805 50 A HN 0.883 nan 8.150 nan 0.000 0.449 51 E N -0.294 119.649 120.200 -0.428 0.000 2.482 51 E HA 0.016 2.848 4.350 -2.529 0.000 0.196 51 E C 1.028 177.526 176.600 -0.169 0.000 1.047 51 E CA 0.900 57.038 56.400 -0.437 0.000 0.869 51 E CB -0.111 29.351 29.700 -0.397 0.000 0.836 51 E HN 0.420 nan 8.360 nan 0.000 0.520 52 S N 0.318 115.963 115.700 -0.092 0.000 2.557 52 S HA 0.161 3.114 4.470 -2.529 0.000 0.223 52 S C 0.158 174.805 174.600 0.080 0.000 0.969 52 S CA -0.382 57.870 58.200 0.087 0.000 0.927 52 S CB 0.226 63.501 63.200 0.125 0.000 0.806 52 S HN 0.137 nan 8.310 nan 0.000 0.489 53 R N 0.954 121.357 120.500 -0.162 0.000 2.407 53 R HA 0.558 3.381 4.340 -2.529 0.000 0.303 53 R C -1.524 174.575 176.300 -0.335 0.000 0.981 53 R CA -0.332 55.725 56.100 -0.071 0.000 0.905 53 R CB 0.961 31.249 30.300 -0.019 0.000 1.099 53 R HN 0.195 nan 8.270 nan 0.000 0.459 54 Y N -0.006 120.406 120.300 0.186 0.000 2.512 54 Y HA 0.278 3.405 4.550 -2.371 0.000 0.348 54 Y C 0.137 176.072 175.900 0.059 0.000 0.990 54 Y CA -1.093 57.076 58.100 0.116 0.000 1.033 54 Y CB 1.524 40.033 38.460 0.082 0.000 1.259 54 Y HN 0.186 nan 8.280 nan 0.000 0.461 55 V N 4.224 124.229 119.914 0.151 0.000 2.811 55 V HA 0.295 2.898 4.120 -2.529 0.000 0.302 55 V C -0.201 175.923 176.094 0.049 0.000 1.063 55 V CA -0.256 62.092 62.300 0.080 0.000 1.088 55 V CB 0.835 32.686 31.823 0.046 0.000 0.982 55 V HN 0.596 nan 8.190 nan 0.000 0.485 56 L N 2.469 123.714 121.223 0.037 0.000 2.354 56 L HA 1.008 3.831 4.340 -2.529 0.000 0.264 56 L C -0.518 176.368 176.870 0.026 0.000 1.008 56 L CA -0.207 54.650 54.840 0.028 0.000 0.819 56 L CB 2.326 44.375 42.059 -0.017 0.000 1.339 56 L HN 0.570 nan 8.230 nan 0.000 0.420 57 T N 0.420 115.014 114.554 0.067 0.000 2.982 57 T HA 0.868 3.701 4.350 -2.529 0.000 0.321 57 T C -0.581 174.203 174.700 0.139 0.000 1.229 57 T CA 0.183 62.325 62.100 0.070 0.000 1.044 57 T CB 1.301 70.198 68.868 0.049 0.000 1.184 57 T HN 1.376 nan 8.240 nan 0.000 0.477 58 G N 2.693 111.576 108.800 0.138 0.000 2.634 58 G HA2 0.732 3.174 3.960 -2.529 0.000 0.309 58 G HA3 0.732 3.174 3.960 -2.529 0.000 0.309 58 G C -2.016 172.979 174.900 0.158 0.000 1.299 58 G CA -0.738 44.473 45.100 0.184 0.000 0.798 58 G HN 0.673 nan 8.290 nan 0.000 0.490 59 R N -0.926 119.685 120.500 0.185 0.000 2.673 59 R HA 0.593 3.416 4.340 -2.529 0.000 0.281 59 R C -1.615 174.831 176.300 0.244 0.000 0.991 59 R CA -0.702 55.497 56.100 0.164 0.000 0.896 59 R CB 1.439 31.790 30.300 0.084 0.000 1.201 59 R HN 0.835 nan 8.270 nan 0.000 0.457 60 Y N -2.022 118.302 120.300 0.039 0.000 2.609 60 Y HA 0.480 3.512 4.550 -2.529 0.000 0.342 60 Y C -0.537 175.379 175.900 0.028 0.000 1.058 60 Y CA -1.695 56.428 58.100 0.039 0.000 1.055 60 Y CB 1.031 39.504 38.460 0.022 0.000 1.292 60 Y HN 0.418 nan 8.280 nan 0.000 0.476 61 D N 1.484 121.855 120.400 -0.049 0.000 2.367 61 D HA 0.089 3.212 4.640 -2.529 0.000 0.255 61 D C 0.750 176.919 176.300 -0.219 0.000 1.300 61 D CA 0.557 54.490 54.000 -0.111 0.000 0.959 61 D CB 0.529 41.349 40.800 0.033 0.000 1.064 61 D HN 0.685 nan 8.370 nan 0.000 0.509 62 S N 2.237 117.677 115.700 -0.433 0.000 2.607 62 S HA 0.151 3.104 4.470 -2.529 0.000 0.224 62 S C 0.892 175.449 174.600 -0.072 0.000 0.969 62 S CA -0.061 57.946 58.200 -0.322 0.000 0.927 62 S CB 0.241 63.161 63.200 -0.467 0.000 0.772 62 S HN 0.417 nan 8.310 nan 0.000 0.533 63 A N 2.659 125.453 122.820 -0.043 0.000 3.355 63 A HA 0.533 3.336 4.320 -2.529 0.000 0.290 63 A C -2.387 175.213 177.584 0.026 0.000 0.973 63 A CA -1.308 50.729 52.037 0.001 0.000 0.933 63 A CB 0.315 19.308 19.000 -0.013 0.000 1.138 63 A HN 0.431 nan 8.150 nan 0.000 0.490 64 P HA 0.358 nan 4.420 nan 0.000 0.272 64 P C 0.374 177.713 177.300 0.065 0.000 1.230 64 P CA 0.090 63.236 63.100 0.077 0.000 0.788 64 P CB 0.951 32.727 31.700 0.126 0.000 0.949 65 A N 2.142 124.997 122.820 0.059 0.000 2.547 65 A HA 0.215 3.018 4.320 -2.529 0.000 0.233 65 A C 1.058 178.678 177.584 0.059 0.000 1.067 65 A CA 0.507 52.575 52.037 0.051 0.000 0.763 65 A CB -0.696 18.331 19.000 0.046 0.000 1.007 65 A HN 0.632 nan 8.150 nan 0.000 0.506 66 T N -0.949 113.635 114.554 0.050 0.000 3.268 66 T HA 0.340 3.173 4.350 -2.529 0.000 0.258 66 T C -0.326 174.401 174.700 0.045 0.000 0.966 66 T CA 0.196 62.328 62.100 0.053 0.000 0.952 66 T CB -0.306 68.590 68.868 0.047 0.000 1.132 66 T HN 0.676 nan 8.240 nan 0.000 0.536 67 D N -0.005 120.420 120.400 0.043 0.000 2.593 67 D HA 0.308 3.431 4.640 -2.529 0.000 0.241 67 D C 1.435 177.756 176.300 0.034 0.000 1.257 67 D CA -0.366 53.654 54.000 0.034 0.000 0.828 67 D CB -0.296 40.522 40.800 0.030 0.000 1.049 67 D HN 0.443 nan 8.370 nan 0.000 0.490 68 G N -0.282 108.542 108.800 0.040 0.000 2.176 68 G HA2 -0.279 2.164 3.960 -2.529 0.000 0.253 68 G HA3 -0.279 2.164 3.960 -2.529 0.000 0.253 68 G C 0.424 175.346 174.900 0.038 0.000 0.979 68 G CA 0.228 45.350 45.100 0.037 0.000 0.641 68 G HN 0.440 nan 8.290 nan 0.000 0.530 69 S N 0.233 115.961 115.700 0.046 0.000 2.603 69 S HA 0.590 3.543 4.470 -2.529 0.000 0.268 69 S C 1.119 175.759 174.600 0.066 0.000 1.317 69 S CA 0.192 58.422 58.200 0.050 0.000 1.012 69 S CB 1.175 64.406 63.200 0.052 0.000 0.926 69 S HN 1.226 nan 8.310 nan 0.000 0.539 70 G N 0.656 109.498 108.800 0.068 0.000 2.572 70 G HA2 0.400 2.843 3.960 -2.529 0.000 0.261 70 G HA3 0.400 2.843 3.960 -2.529 0.000 0.261 70 G C -0.664 174.324 174.900 0.145 0.000 1.197 70 G CA -0.423 44.734 45.100 0.095 0.000 0.870 70 G HN 0.572 nan 8.290 nan 0.000 0.548 71 T N 1.108 115.799 114.554 0.227 0.000 2.738 71 T HA 0.516 3.349 4.350 -2.529 0.000 0.298 71 T C 0.714 175.545 174.700 0.218 0.000 0.962 71 T CA 0.017 62.262 62.100 0.241 0.000 0.972 71 T CB 0.949 70.011 68.868 0.324 0.000 0.928 71 T HN 0.835 nan 8.240 nan 0.000 0.474 72 A N 4.168 127.086 122.820 0.164 0.000 2.540 72 A HA 0.520 3.323 4.320 -2.529 0.000 0.239 72 A C -0.091 177.605 177.584 0.186 0.000 1.061 72 A CA -0.031 52.094 52.037 0.148 0.000 0.758 72 A CB -0.505 18.555 19.000 0.101 0.000 0.991 72 A HN 0.827 nan 8.150 nan 0.000 0.502 73 L N -0.542 120.791 121.223 0.184 0.000 2.622 73 L HA 0.977 3.800 4.340 -2.529 0.000 0.258 73 L C -0.210 176.775 176.870 0.191 0.000 0.996 73 L CA -0.001 54.975 54.840 0.226 0.000 0.858 73 L CB 1.225 43.443 42.059 0.266 0.000 1.449 73 L HN 1.101 nan 8.230 nan 0.000 0.411 74 G N -0.741 108.184 108.800 0.208 0.000 2.690 74 G HA2 0.725 3.168 3.960 -2.529 0.000 0.293 74 G HA3 0.725 3.168 3.960 -2.529 0.000 0.293 74 G C -2.370 172.704 174.900 0.291 0.000 1.399 74 G CA -0.271 44.910 45.100 0.135 0.000 0.890 74 G HN 1.364 nan 8.290 nan 0.000 0.485 75 W N -0.330 120.995 121.300 0.042 0.000 3.062 75 W HA 0.811 3.940 4.660 -2.551 0.000 0.336 75 W C -1.134 175.442 176.519 0.095 0.000 1.224 75 W CA -1.289 56.057 57.345 0.003 0.000 1.159 75 W CB 1.198 30.572 29.460 -0.144 0.000 1.454 75 W HN 0.581 nan 8.180 nan 0.000 0.569 76 T N 2.095 116.798 114.554 0.247 0.000 2.861 76 T HA 0.572 3.404 4.350 -2.529 0.000 0.287 76 T C -1.334 173.420 174.700 0.090 0.000 1.003 76 T CA -0.582 61.578 62.100 0.098 0.000 0.977 76 T CB 1.632 70.511 68.868 0.018 0.000 0.996 76 T HN 0.411 nan 8.240 nan 0.000 0.448 77 V N 2.520 122.387 119.914 -0.079 0.000 2.409 77 V HA 0.740 3.343 4.120 -2.529 0.000 0.291 77 V C 0.169 175.876 176.094 -0.646 0.000 1.020 77 V CA -0.961 61.085 62.300 -0.422 0.000 0.848 77 V CB 1.388 32.726 31.823 -0.808 0.000 0.990 77 V HN 1.093 nan 8.190 nan 0.000 0.430 78 A N 3.954 126.524 122.820 -0.416 0.000 2.309 78 A HA 0.593 3.396 4.320 -2.529 0.000 0.298 78 A C -0.572 176.802 177.584 -0.350 0.000 1.165 78 A CA -0.464 51.372 52.037 -0.335 0.000 0.821 78 A CB 0.311 19.244 19.000 -0.113 0.000 1.102 78 A HN 0.942 nan 8.150 nan 0.000 0.500 79 W N 2.378 123.615 121.300 -0.106 0.000 2.237 79 W HA 0.351 4.859 4.660 -0.253 0.000 0.420 79 W C 0.710 177.269 176.519 0.067 0.000 0.635 79 W CA -0.062 57.159 57.345 -0.206 0.000 2.255 79 W CB 0.195 29.470 29.460 -0.309 0.000 1.432 79 W HN 0.609 nan 8.180 nan 0.000 0.643 80 K N 2.515 123.112 120.400 0.328 0.000 2.397 80 K HA 0.297 3.100 4.320 -2.529 0.000 0.253 80 K C -0.301 176.470 176.600 0.285 0.000 0.932 80 K CA -0.511 55.932 56.287 0.259 0.000 0.795 80 K CB 0.948 33.495 32.500 0.078 0.000 1.159 80 K HN 0.156 nan 8.250 nan 0.000 0.424 81 N N 1.643 120.456 118.700 0.188 0.000 3.343 81 N HA 0.221 3.444 4.740 -2.529 0.000 0.330 81 N C 0.027 175.529 175.510 -0.013 0.000 1.560 81 N CA -0.680 52.396 53.050 0.043 0.000 0.752 81 N CB -0.092 38.335 38.487 -0.099 0.000 1.863 81 N HN 0.382 nan 8.380 nan 0.000 0.636 82 N N -1.147 117.486 118.700 -0.111 0.000 2.381 82 N HA -0.039 3.184 4.740 -2.529 0.000 0.182 82 N C 0.455 175.697 175.510 -0.446 0.000 1.025 82 N CA 1.160 54.014 53.050 -0.327 0.000 0.888 82 N CB -0.328 37.858 38.487 -0.503 0.000 0.965 82 N HN 0.522 nan 8.380 nan 0.000 0.438 83 Y N -0.086 120.202 120.300 -0.020 0.000 2.507 83 Y HA 0.273 3.302 4.550 -2.535 0.000 0.263 83 Y C 0.687 176.601 175.900 0.022 0.000 1.093 83 Y CA -0.250 57.849 58.100 -0.002 0.000 1.285 83 Y CB 0.522 38.974 38.460 -0.013 0.000 1.115 83 Y HN -0.064 nan 8.280 nan 0.000 0.533 84 R N -0.095 120.517 120.500 0.187 0.000 2.710 84 R HA 0.496 3.318 4.340 -2.529 0.000 0.270 84 R C -1.956 174.429 176.300 0.141 0.000 1.021 84 R CA -0.956 55.241 56.100 0.162 0.000 0.889 84 R CB 1.396 31.814 30.300 0.197 0.000 1.243 84 R HN -0.113 nan 8.270 nan 0.000 0.464 85 N N 0.147 118.889 118.700 0.069 0.000 2.519 85 N HA 0.352 3.574 4.740 -2.529 0.000 0.291 85 N C -1.013 174.455 175.510 -0.069 0.000 1.107 85 N CA -0.275 52.748 53.050 -0.045 0.000 0.904 85 N CB 2.332 40.667 38.487 -0.253 0.000 1.500 85 N HN 0.764 nan 8.380 nan 0.000 0.510 86 A N 2.367 125.203 122.820 0.027 0.000 2.345 86 A HA 0.179 2.982 4.320 -2.529 0.000 0.225 86 A C 0.031 177.717 177.584 0.170 0.000 1.243 86 A CA -0.029 52.056 52.037 0.081 0.000 0.875 86 A CB -0.590 18.414 19.000 0.007 0.000 0.929 86 A HN 0.822 nan 8.150 nan 0.000 0.502 87 H N 0.606 119.727 119.070 0.086 0.000 2.604 87 H HA -0.161 2.878 4.556 -2.529 0.000 0.321 87 H C -0.034 175.329 175.328 0.058 0.000 1.132 87 H CA 1.029 57.115 56.048 0.063 0.000 1.129 87 H CB -1.999 27.784 29.762 0.035 0.000 1.526 87 H HN 0.797 nan 8.280 nan 0.000 0.415 88 S N -1.471 114.337 115.700 0.179 0.000 2.565 88 S HA 0.856 3.808 4.470 -2.529 0.000 0.269 88 S C -0.849 173.886 174.600 0.224 0.000 1.153 88 S CA -0.506 57.799 58.200 0.175 0.000 0.835 88 S CB 2.962 66.246 63.200 0.142 0.000 1.122 88 S HN 0.852 nan 8.310 nan 0.000 0.462 89 A N 1.088 123.985 122.820 0.129 0.000 2.427 89 A HA 0.794 3.597 4.320 -2.529 0.000 0.298 89 A C -0.511 177.042 177.584 -0.051 0.000 1.036 89 A CA -0.690 51.322 52.037 -0.042 0.000 0.701 89 A CB 1.562 20.529 19.000 -0.056 0.000 1.250 89 A HN 0.808 nan 8.150 nan 0.000 0.412 90 T N 2.465 116.900 114.554 -0.199 0.000 2.771 90 T HA 0.615 3.448 4.350 -2.529 0.000 0.281 90 T C 0.184 174.604 174.700 -0.466 0.000 0.982 90 T CA -0.055 61.813 62.100 -0.387 0.000 0.978 90 T CB 1.049 69.547 68.868 -0.617 0.000 0.930 90 T HN 0.921 nan 8.240 nan 0.000 0.447 91 T N 0.973 115.283 114.554 -0.407 0.000 2.779 91 T HA 0.521 3.354 4.350 -2.529 0.000 0.280 91 T C -0.600 173.858 174.700 -0.403 0.000 0.987 91 T CA -0.911 61.006 62.100 -0.305 0.000 0.966 91 T CB 0.828 69.605 68.868 -0.152 0.000 0.933 91 T HN 0.551 nan 8.240 nan 0.000 0.442 92 W N 2.158 123.097 121.300 -0.603 0.000 2.390 92 W HA 0.546 3.651 4.660 -2.592 0.000 0.312 92 W C 0.291 176.492 176.519 -0.529 0.000 1.123 92 W CA -0.892 56.047 57.345 -0.677 0.000 1.202 92 W CB 1.835 30.423 29.460 -1.453 0.000 1.251 92 W HN 0.667 nan 8.180 nan 0.000 0.511 93 S N 1.922 117.590 115.700 -0.054 0.000 2.502 93 S HA 0.865 3.817 4.470 -2.529 0.000 0.304 93 S C -0.077 174.551 174.600 0.047 0.000 1.097 93 S CA -0.020 58.173 58.200 -0.011 0.000 1.045 93 S CB 1.356 64.551 63.200 -0.008 0.000 1.019 93 S HN 0.766 nan 8.310 nan 0.000 0.481 94 G N 2.577 111.424 108.800 0.078 0.000 2.364 94 G HA2 0.496 2.938 3.960 -2.529 0.000 0.286 94 G HA3 0.496 2.938 3.960 -2.529 0.000 0.286 94 G C -1.962 173.021 174.900 0.139 0.000 1.241 94 G CA -0.462 44.710 45.100 0.119 0.000 0.887 94 G HN 0.907 nan 8.290 nan 0.000 0.484 95 Q N -1.214 118.679 119.800 0.154 0.000 2.340 95 Q HA 0.603 3.426 4.340 -2.529 0.000 0.276 95 Q C -2.024 174.080 176.000 0.174 0.000 1.048 95 Q CA -1.034 54.865 55.803 0.160 0.000 0.832 95 Q CB 2.379 31.188 28.738 0.119 0.000 1.373 95 Q HN 0.906 nan 8.270 nan 0.000 0.409 96 Y N 2.476 122.814 120.300 0.063 0.000 2.304 96 Y HA 0.559 3.590 4.550 -2.531 0.000 0.328 96 Y C -1.475 174.474 175.900 0.082 0.000 1.123 96 Y CA -0.295 57.826 58.100 0.035 0.000 1.218 96 Y CB 1.324 39.785 38.460 0.002 0.000 1.207 96 Y HN 0.485 nan 8.280 nan 0.000 0.495 97 V N 7.231 126.789 119.914 -0.593 0.000 2.443 97 V HA 0.516 3.119 4.120 -2.529 0.000 0.293 97 V C 0.474 176.121 176.094 -0.746 0.000 1.021 97 V CA -0.392 61.614 62.300 -0.491 0.000 0.848 97 V CB 1.080 32.811 31.823 -0.153 0.000 0.998 97 V HN 1.082 nan 8.190 nan 0.000 0.424 98 G N 2.507 110.919 108.800 -0.648 0.000 2.557 98 G HA2 0.751 3.194 3.960 -2.529 0.000 0.292 98 G HA3 0.751 3.194 3.960 -2.529 0.000 0.292 98 G C 0.307 175.163 174.900 -0.073 0.000 1.237 98 G CA 0.303 45.215 45.100 -0.313 0.000 0.978 98 G HN 1.560 nan 8.290 nan 0.000 0.498 99 G N -1.592 107.224 108.800 0.027 0.000 2.396 99 G HA2 0.359 2.802 3.960 -2.529 0.000 0.254 99 G HA3 0.359 2.802 3.960 -2.529 0.000 0.254 99 G C 1.052 175.972 174.900 0.033 0.000 1.248 99 G CA 0.618 45.737 45.100 0.032 0.000 1.033 99 G HN 1.680 nan 8.290 nan 0.000 0.502 100 A N -1.055 121.780 122.820 0.025 0.000 1.898 100 A HA 0.207 3.010 4.320 -2.529 0.000 0.216 100 A C 1.466 179.066 177.584 0.027 0.000 1.181 100 A CA 2.384 54.435 52.037 0.022 0.000 0.620 100 A CB -0.327 18.684 19.000 0.017 0.000 0.819 100 A HN 0.628 nan 8.150 nan 0.000 0.442 101 E N 0.798 121.014 120.200 0.028 0.000 2.422 101 E HA 0.428 3.261 4.350 -2.529 0.000 0.267 101 E C 0.073 176.709 176.600 0.060 0.000 1.466 101 E CA 0.074 56.499 56.400 0.041 0.000 1.767 101 E CB -0.949 28.773 29.700 0.037 0.000 1.471 101 E HN 0.478 nan 8.360 nan 0.000 0.446 102 A N 1.493 124.357 122.820 0.074 0.000 2.520 102 A HA 0.341 3.144 4.320 -2.529 0.000 0.245 102 A C 0.309 178.058 177.584 0.275 0.000 1.072 102 A CA 0.208 52.318 52.037 0.121 0.000 0.761 102 A CB 0.208 19.315 19.000 0.178 0.000 1.004 102 A HN 0.252 nan 8.150 nan 0.000 0.499 103 R N 1.009 121.656 120.500 0.244 0.000 2.668 103 R HA 0.561 3.384 4.340 -2.529 0.000 0.272 103 R C -1.413 174.996 176.300 0.182 0.000 1.019 103 R CA -0.504 55.785 56.100 0.316 0.000 0.894 103 R CB 2.039 32.447 30.300 0.181 0.000 1.228 103 R HN 0.691 nan 8.270 nan 0.000 0.460 104 I N 2.645 123.337 120.570 0.203 0.000 2.354 104 I HA 0.307 2.960 4.170 -2.529 0.000 0.286 104 I C -0.637 175.668 176.117 0.314 0.000 1.007 104 I CA -0.704 60.682 61.300 0.143 0.000 1.167 104 I CB 1.319 39.269 38.000 -0.084 0.000 1.320 104 I HN 0.365 nan 8.210 nan 0.000 0.458 105 N N 5.189 124.030 118.700 0.235 0.000 2.419 105 N HA 0.457 3.680 4.740 -2.529 0.000 0.277 105 N C -0.383 175.282 175.510 0.258 0.000 1.006 105 N CA -0.234 52.959 53.050 0.238 0.000 0.923 105 N CB 2.160 40.738 38.487 0.152 0.000 1.140 105 N HN 0.600 nan 8.380 nan 0.000 0.488 106 T N -1.135 113.614 114.554 0.325 0.000 2.906 106 T HA 0.525 3.357 4.350 -2.529 0.000 0.295 106 T C -0.573 174.286 174.700 0.266 0.000 1.075 106 T CA -0.876 61.414 62.100 0.316 0.000 1.005 106 T CB 2.155 71.325 68.868 0.504 0.000 1.136 106 T HN 0.293 nan 8.240 nan 0.000 0.498 107 Q N 0.795 120.692 119.800 0.162 0.000 2.377 107 Q HA 0.592 3.415 4.340 -2.529 0.000 0.271 107 Q C -1.147 174.863 176.000 0.017 0.000 1.077 107 Q CA -1.013 54.808 55.803 0.029 0.000 0.820 107 Q CB 2.545 31.253 28.738 -0.050 0.000 1.347 107 Q HN 0.843 nan 8.270 nan 0.000 0.444 108 W N 1.616 122.817 121.300 -0.165 0.000 2.962 108 W HA 0.737 3.974 4.660 -2.370 0.000 0.341 108 W C -2.068 174.266 176.519 -0.310 0.000 1.155 108 W CA -1.036 56.062 57.345 -0.412 0.000 1.165 108 W CB 0.711 29.662 29.460 -0.848 0.000 1.435 108 W HN 0.435 nan 8.180 nan 0.000 0.546 109 L N 3.238 124.491 121.223 0.050 0.000 2.376 109 L HA 0.495 3.318 4.340 -2.529 0.000 0.275 109 L C -0.657 176.254 176.870 0.067 0.000 0.987 109 L CA -0.916 53.948 54.840 0.041 0.000 0.828 109 L CB 2.257 44.286 42.059 -0.050 0.000 1.249 109 L HN 0.439 nan 8.230 nan 0.000 0.409 110 L N 3.212 124.532 121.223 0.161 0.000 2.294 110 L HA 0.526 3.348 4.340 -2.529 0.000 0.283 110 L C -0.647 176.237 176.870 0.024 0.000 1.015 110 L CA 0.019 54.892 54.840 0.054 0.000 0.831 110 L CB 1.367 43.452 42.059 0.043 0.000 1.217 110 L HN 0.564 nan 8.230 nan 0.000 0.420 111 T N 2.659 117.214 114.554 0.001 0.000 2.758 111 T HA 0.347 3.180 4.350 -2.529 0.000 0.285 111 T C -0.066 174.640 174.700 0.009 0.000 0.981 111 T CA -0.316 61.780 62.100 -0.007 0.000 0.965 111 T CB 1.360 70.219 68.868 -0.015 0.000 0.927 111 T HN 0.563 nan 8.240 nan 0.000 0.448 112 S N 1.918 117.613 115.700 -0.008 0.000 2.554 112 S HA 0.572 3.525 4.470 -2.529 0.000 0.278 112 S C 0.872 175.470 174.600 -0.003 0.000 1.242 112 S CA -0.863 57.338 58.200 0.002 0.000 1.051 112 S CB 1.151 64.335 63.200 -0.027 0.000 0.986 112 S HN 0.880 nan 8.310 nan 0.000 0.502 113 G N 2.246 111.060 108.800 0.024 0.000 2.361 113 G HA2 0.446 2.888 3.960 -2.529 0.000 0.260 113 G HA3 0.446 2.888 3.960 -2.529 0.000 0.260 113 G C 0.145 175.027 174.900 -0.029 0.000 1.261 113 G CA -0.268 44.836 45.100 0.006 0.000 0.897 113 G HN 0.696 nan 8.290 nan 0.000 0.499 114 T N -0.909 113.622 114.554 -0.038 0.000 2.864 114 T HA 0.749 3.582 4.350 -2.529 0.000 0.289 114 T C 0.547 175.227 174.700 -0.034 0.000 1.082 114 T CA -0.263 61.806 62.100 -0.051 0.000 1.009 114 T CB 1.467 70.292 68.868 -0.073 0.000 1.234 114 T HN 0.714 nan 8.240 nan 0.000 0.526 115 T N -1.132 113.404 114.554 -0.030 0.000 2.788 115 T HA 0.343 3.176 4.350 -2.529 0.000 0.287 115 T C 1.043 175.745 174.700 0.004 0.000 1.007 115 T CA -0.501 61.593 62.100 -0.011 0.000 1.005 115 T CB 0.441 69.306 68.868 -0.005 0.000 1.012 115 T HN 0.721 nan 8.240 nan 0.000 0.530 116 E N 0.289 120.499 120.200 0.017 0.000 2.204 116 E HA -0.059 2.774 4.350 -2.529 0.000 0.195 116 E C 2.287 178.925 176.600 0.063 0.000 0.990 116 E CA 0.977 57.396 56.400 0.033 0.000 0.821 116 E CB -0.313 29.405 29.700 0.029 0.000 0.750 116 E HN 0.772 nan 8.360 nan 0.000 0.477 117 A N 0.965 123.826 122.820 0.068 0.000 1.970 117 A HA -0.065 2.738 4.320 -2.529 0.000 0.216 117 A C 1.573 179.279 177.584 0.203 0.000 1.170 117 A CA 0.825 52.932 52.037 0.118 0.000 0.645 117 A CB 0.043 19.096 19.000 0.088 0.000 0.816 117 A HN 0.091 nan 8.150 nan 0.000 0.447 118 N N 0.054 118.807 118.700 0.088 0.000 2.322 118 N HA 0.218 3.441 4.740 -2.529 0.000 0.194 118 N C 1.347 176.762 175.510 -0.158 0.000 1.126 118 N CA 0.754 53.778 53.050 -0.043 0.000 0.845 118 N CB 0.083 38.514 38.487 -0.093 0.000 0.976 118 N HN 0.433 nan 8.380 nan 0.000 0.475 119 A N 1.015 123.833 122.820 -0.003 0.000 2.015 119 A HA -0.117 2.686 4.320 -2.529 0.000 0.219 119 A C 1.949 179.526 177.584 -0.011 0.000 1.163 119 A CA 0.765 52.793 52.037 -0.015 0.000 0.646 119 A CB -0.905 18.118 19.000 0.038 0.000 0.806 119 A HN 0.645 nan 8.150 nan 0.000 0.448 120 W N 1.554 122.850 121.300 -0.007 0.000 2.331 120 W HA -0.174 2.976 4.660 -2.517 0.000 0.291 120 W C 0.933 177.447 176.519 -0.008 0.000 1.214 120 W CA 1.427 58.767 57.345 -0.008 0.000 1.228 120 W CB -0.476 28.979 29.460 -0.008 0.000 1.135 120 W HN 0.473 nan 8.180 nan 0.000 0.537 121 K N 1.700 121.470 120.400 -1.050 0.000 2.699 121 K HA 0.238 3.040 4.320 -2.529 0.000 0.210 121 K C 1.232 177.555 176.600 -0.461 0.000 1.076 121 K CA 0.594 56.307 56.287 -0.957 0.000 1.109 121 K CB -0.074 31.554 32.500 -1.453 0.000 0.862 121 K HN 0.015 nan 8.250 nan 0.000 0.470 122 S N -0.250 115.282 115.700 -0.279 0.000 2.436 122 S HA -0.020 2.933 4.470 -2.529 0.000 0.228 122 S C 0.523 175.058 174.600 -0.107 0.000 1.014 122 S CA 0.270 58.373 58.200 -0.162 0.000 0.950 122 S CB -0.158 62.984 63.200 -0.096 0.000 0.784 122 S HN 0.267 nan 8.310 nan 0.000 0.504 123 T N 2.381 116.878 114.554 -0.094 0.000 2.840 123 T HA 0.581 3.414 4.350 -2.529 0.000 0.287 123 T C -0.644 174.030 174.700 -0.044 0.000 0.991 123 T CA -0.603 61.467 62.100 -0.050 0.000 0.964 123 T CB 1.494 70.338 68.868 -0.039 0.000 0.954 123 T HN 0.169 nan 8.240 nan 0.000 0.438 124 L N 2.828 124.050 121.223 -0.000 0.000 2.375 124 L HA 0.766 3.589 4.340 -2.529 0.000 0.271 124 L C -0.047 176.796 176.870 -0.044 0.000 1.107 124 L CA -0.828 54.022 54.840 0.017 0.000 0.806 124 L CB 1.304 43.448 42.059 0.143 0.000 1.146 124 L HN 0.335 nan 8.230 nan 0.000 0.447 125 V N 1.690 121.448 119.914 -0.261 0.000 2.709 125 V HA 0.956 3.558 4.120 -2.529 0.000 0.308 125 V C -0.194 175.327 176.094 -0.955 0.000 1.062 125 V CA 0.142 62.122 62.300 -0.533 0.000 0.901 125 V CB 1.706 33.341 31.823 -0.314 0.000 1.003 125 V HN 0.842 nan 8.190 nan 0.000 0.425 126 G N 4.194 111.932 108.800 -1.770 0.000 2.782 126 G HA2 0.746 3.189 3.960 -2.529 0.000 0.304 126 G HA3 0.746 3.189 3.960 -2.529 0.000 0.304 126 G C -1.493 172.677 174.900 -1.216 0.000 1.315 126 G CA -0.216 43.914 45.100 -1.617 0.000 0.791 126 G HN 1.415 nan 8.290 nan 0.000 0.519 127 H N -1.866 116.838 119.070 -0.609 0.000 2.961 127 H HA 0.837 3.882 4.556 -2.519 0.000 0.371 127 H C -1.908 173.571 175.328 0.252 0.000 1.190 127 H CA -0.941 55.028 56.048 -0.133 0.000 1.138 127 H CB 2.986 32.700 29.762 -0.080 0.000 1.816 127 H HN 0.355 nan 8.280 nan 0.000 0.551 128 D N 0.842 121.486 120.400 0.406 0.000 2.927 128 D HA 0.289 3.412 4.640 -2.529 0.000 0.219 128 D C -0.990 175.434 176.300 0.207 0.000 1.248 128 D CA -0.443 53.724 54.000 0.278 0.000 0.861 128 D CB 2.920 43.963 40.800 0.405 0.000 1.677 128 D HN 0.660 nan 8.370 nan 0.000 0.511 129 T N 2.078 116.657 114.554 0.041 0.000 2.779 129 T HA 0.524 3.356 4.350 -2.529 0.000 0.280 129 T C -0.419 174.249 174.700 -0.053 0.000 0.987 129 T CA -0.373 61.791 62.100 0.107 0.000 0.966 129 T CB 0.381 69.333 68.868 0.141 0.000 0.933 129 T HN 0.066 nan 8.240 nan 0.000 0.442 130 F N 2.183 122.321 119.950 0.314 0.000 2.450 130 F HA 0.645 3.642 4.527 -2.551 0.000 0.332 130 F C 1.116 177.221 175.800 0.507 0.000 1.093 130 F CA -0.707 57.535 58.000 0.403 0.000 1.003 130 F CB 1.895 41.149 39.000 0.423 0.000 1.151 130 F HN 0.527 nan 8.300 nan 0.000 0.474 131 T N -1.818 113.151 114.554 0.692 0.000 2.887 131 T HA 0.419 3.252 4.350 -2.529 0.000 0.292 131 T C 0.242 175.147 174.700 0.342 0.000 1.087 131 T CA -1.033 61.384 62.100 0.527 0.000 1.009 131 T CB 2.112 71.156 68.868 0.295 0.000 1.203 131 T HN 0.567 nan 8.240 nan 0.000 0.518 132 K N -0.080 120.320 120.400 -0.000 0.000 2.426 132 K HA 0.310 3.113 4.320 -2.529 0.000 0.193 132 K C 0.663 177.300 176.600 0.062 0.000 1.028 132 K CA 0.175 56.303 56.287 -0.265 0.000 1.047 132 K CB 0.193 32.413 32.500 -0.467 0.000 0.821 132 K HN 0.575 nan 8.250 nan 0.000 0.513 133 V N -2.428 117.559 119.914 0.122 0.000 3.040 133 V HA 0.458 3.060 4.120 -2.529 0.000 0.312 133 V C -0.596 175.463 176.094 -0.058 0.000 1.115 133 V CA -1.253 61.064 62.300 0.027 0.000 0.998 133 V CB 2.175 33.975 31.823 -0.038 0.000 1.042 133 V HN -0.121 nan 8.190 nan 0.000 0.433 134 K N 0.000 120.174 120.400 -0.376 0.000 2.780 134 K HA 0.000 2.803 4.320 -2.529 0.000 0.191 134 K CA 0.000 56.103 56.287 -0.307 0.000 0.838 134 K CB 0.000 32.166 32.500 -0.556 0.000 1.064 134 K HN 0.000 nan 8.250 nan 0.000 0.543