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 2x9t_1_K DATA FIRST_RESID 11 DATA SEQUENCE KRQVASGRAY IHASYNNTIV TITDPDGNPI TWSSGGVIGY KGSRKGTPYA DATA SEQUENCE AQLAALDAAK KAMAYGMQSV DVIVRGTGAG REQAIRALQA SGLQVKSIVD DATA SEQUENCE DTPVPHNGCR PKKKFRKAS 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 11 K HA 0.000 nan 4.320 nan 0.000 0.191 11 K C 0.000 176.547 176.600 -0.088 0.000 0.988 11 K CA 0.000 56.228 56.287 -0.098 0.000 0.838 11 K CB 0.000 32.474 32.500 -0.043 0.000 1.064 12 R N 2.259 122.739 120.500 -0.034 0.000 2.758 12 R HA -0.007 4.333 4.340 -0.000 0.000 0.263 12 R C -0.896 175.404 176.300 -0.000 0.000 1.010 12 R CA 1.006 57.101 56.100 -0.008 0.000 1.114 12 R CB 0.387 30.700 30.300 0.022 0.000 0.985 12 R HN 0.285 nan 8.270 nan 0.000 0.439 13 Q N 2.709 122.518 119.800 0.016 0.000 2.269 13 Q HA 0.290 4.630 4.340 -0.000 0.000 0.263 13 Q C -1.323 174.711 176.000 0.055 0.000 0.983 13 Q CA -0.835 54.995 55.803 0.045 0.000 0.777 13 Q CB 2.438 31.182 28.738 0.010 0.000 1.273 13 Q HN 0.534 nan 8.270 nan 0.000 0.440 14 V N -1.163 118.799 119.914 0.080 0.000 2.483 14 V HA 0.782 4.902 4.120 -0.000 0.000 0.295 14 V C 0.628 176.757 176.094 0.059 0.000 1.035 14 V CA -0.269 62.066 62.300 0.060 0.000 0.896 14 V CB 1.370 33.228 31.823 0.059 0.000 0.986 14 V HN 0.871 nan 8.190 nan 0.000 0.447 15 A N 3.150 125.995 122.820 0.041 0.000 2.123 15 A HA 0.327 4.647 4.320 -0.000 0.000 0.214 15 A C 1.362 178.963 177.584 0.029 0.000 1.152 15 A CA 0.992 53.050 52.037 0.035 0.000 0.728 15 A CB -0.140 18.875 19.000 0.025 0.000 0.814 15 A HN 1.061 nan 8.150 nan 0.000 0.464 16 S N -1.972 113.745 115.700 0.028 0.000 2.568 16 S HA 0.720 5.189 4.470 -0.000 0.000 0.302 16 S C 0.016 174.630 174.600 0.023 0.000 1.082 16 S CA 0.146 58.358 58.200 0.020 0.000 1.009 16 S CB 1.568 64.778 63.200 0.016 0.000 1.069 16 S HN 1.105 nan 8.310 nan 0.000 0.500 17 G N 2.805 111.613 108.800 0.014 0.000 2.450 17 G HA2 0.495 4.455 3.960 -0.000 0.000 0.273 17 G HA3 0.495 4.455 3.960 -0.000 0.000 0.273 17 G C -1.763 173.135 174.900 -0.003 0.000 1.221 17 G CA -0.716 44.394 45.100 0.017 0.000 0.900 17 G HN 0.745 nan 8.290 nan 0.000 0.483 18 R N -1.082 119.416 120.500 -0.003 0.000 2.836 18 R HA 0.774 5.114 4.340 -0.000 0.000 0.269 18 R C -1.229 175.038 176.300 -0.055 0.000 1.010 18 R CA -0.521 55.541 56.100 -0.064 0.000 0.930 18 R CB 2.425 32.662 30.300 -0.106 0.000 1.218 18 R HN 0.962 nan 8.270 nan 0.000 0.473 19 A N 1.604 124.335 122.820 -0.150 0.000 2.375 19 A HA 0.553 4.873 4.320 -0.000 0.000 0.295 19 A C -1.770 175.721 177.584 -0.156 0.000 1.066 19 A CA -0.486 51.511 52.037 -0.065 0.000 0.722 19 A CB 0.742 19.724 19.000 -0.031 0.000 1.206 19 A HN 0.612 nan 8.150 nan 0.000 0.435 20 Y N 1.662 121.988 120.300 0.042 0.000 2.330 20 Y HA 0.578 5.128 4.550 -0.000 0.000 0.336 20 Y C -0.103 175.841 175.900 0.073 0.000 1.036 20 Y CA -0.384 57.748 58.100 0.053 0.000 1.125 20 Y CB 1.669 40.159 38.460 0.049 0.000 1.194 20 Y HN 0.514 nan 8.280 nan 0.000 0.469 21 I N 3.197 123.897 120.570 0.217 0.000 2.339 21 I HA 0.188 4.358 4.170 -0.000 0.000 0.290 21 I C -0.697 175.543 176.117 0.205 0.000 0.994 21 I CA -0.668 60.733 61.300 0.168 0.000 1.191 21 I CB 0.933 38.986 38.000 0.090 0.000 1.343 21 I HN 0.519 nan 8.210 nan 0.000 0.458 22 H N 5.512 124.641 119.070 0.098 0.000 2.718 22 H HA 0.770 5.326 4.556 -0.000 0.000 0.295 22 H C -0.735 174.638 175.328 0.074 0.000 1.051 22 H CA -0.519 55.577 56.048 0.080 0.000 1.260 22 H CB 1.020 30.818 29.762 0.059 0.000 1.403 22 H HN 0.669 nan 8.280 nan 0.000 0.488 23 A N 4.139 126.874 122.820 -0.142 0.000 2.322 23 A HA 0.466 4.786 4.320 -0.000 0.000 0.327 23 A C -0.502 177.014 177.584 -0.113 0.000 1.394 23 A CA -0.530 51.463 52.037 -0.074 0.000 0.921 23 A CB 0.002 18.982 19.000 -0.034 0.000 1.153 23 A HN 0.662 nan 8.150 nan 0.000 0.523 24 S N 1.905 117.582 115.700 -0.038 0.000 2.449 24 S HA 0.452 4.922 4.470 -0.000 0.000 0.310 24 S C 0.517 175.219 174.600 0.170 0.000 1.096 24 S CA -0.560 57.678 58.200 0.064 0.000 1.095 24 S CB 0.402 63.654 63.200 0.087 0.000 1.007 24 S HN 0.495 nan 8.310 nan 0.000 0.474 25 Y N 2.640 122.938 120.300 -0.003 0.000 2.292 25 Y HA -0.358 4.192 4.550 -0.000 0.000 0.268 25 Y C 2.494 178.403 175.900 0.016 0.000 1.312 25 Y CA 2.313 60.416 58.100 0.004 0.000 1.096 25 Y CB -0.426 38.039 38.460 0.008 0.000 0.900 25 Y HN 0.831 nan 8.280 nan 0.000 0.528 26 N N -0.335 118.473 118.700 0.181 0.000 2.405 26 N HA -0.045 4.695 4.740 -0.000 0.000 0.175 26 N C -0.069 175.489 175.510 0.081 0.000 1.051 26 N CA 0.706 53.822 53.050 0.110 0.000 0.899 26 N CB 0.141 38.693 38.487 0.107 0.000 1.000 26 N HN 0.471 nan 8.380 nan 0.000 0.451 27 N N -1.667 117.089 118.700 0.093 0.000 2.927 27 N HA 0.306 5.046 4.740 -0.000 0.000 0.248 27 N C -2.063 173.505 175.510 0.098 0.000 1.443 27 N CA -0.364 52.741 53.050 0.092 0.000 0.870 27 N CB 1.711 40.262 38.487 0.107 0.000 1.444 27 N HN -0.235 nan 8.380 nan 0.000 0.519 28 T N 1.147 115.764 114.554 0.105 0.000 2.921 28 T HA 0.576 4.926 4.350 -0.000 0.000 0.297 28 T C -1.139 173.651 174.700 0.149 0.000 1.013 28 T CA -0.381 61.786 62.100 0.111 0.000 0.990 28 T CB 0.592 69.503 68.868 0.072 0.000 1.023 28 T HN 0.468 nan 8.240 nan 0.000 0.447 29 I N 3.577 124.264 120.570 0.195 0.000 2.534 29 I HA 0.657 4.827 4.170 -0.000 0.000 0.288 29 I C -1.109 175.133 176.117 0.209 0.000 1.077 29 I CA -1.091 60.331 61.300 0.203 0.000 1.051 29 I CB 1.263 39.368 38.000 0.176 0.000 1.234 29 I HN 0.517 nan 8.210 nan 0.000 0.425 30 V N 2.944 122.975 119.914 0.195 0.000 2.495 30 V HA 0.709 4.829 4.120 -0.000 0.000 0.298 30 V C -0.455 175.767 176.094 0.213 0.000 1.031 30 V CA -0.267 62.141 62.300 0.181 0.000 0.871 30 V CB 1.438 33.334 31.823 0.123 0.000 0.988 30 V HN 0.773 nan 8.190 nan 0.000 0.432 31 T N 5.744 120.428 114.554 0.217 0.000 2.840 31 T HA 0.631 4.981 4.350 -0.000 0.000 0.287 31 T C -0.593 174.229 174.700 0.204 0.000 0.991 31 T CA -0.360 61.879 62.100 0.231 0.000 0.964 31 T CB 0.604 69.580 68.868 0.181 0.000 0.954 31 T HN 0.683 nan 8.240 nan 0.000 0.438 32 I N 5.615 126.267 120.570 0.136 0.000 2.312 32 I HA 0.284 4.454 4.170 -0.000 0.000 0.291 32 I C 1.456 177.625 176.117 0.086 0.000 1.031 32 I CA -0.528 60.824 61.300 0.086 0.000 1.293 32 I CB 1.281 39.288 38.000 0.013 0.000 1.403 32 I HN 0.686 nan 8.210 nan 0.000 0.484 33 T N 1.523 116.154 114.554 0.127 0.000 2.920 33 T HA 0.456 4.806 4.350 -0.000 0.000 0.292 33 T C -0.247 174.499 174.700 0.076 0.000 1.093 33 T CA -0.659 61.513 62.100 0.119 0.000 0.944 33 T CB 1.309 70.296 68.868 0.199 0.000 1.605 33 T HN 0.565 nan 8.240 nan 0.000 0.590 34 D N -0.912 119.535 120.400 0.079 0.000 2.666 34 D HA 0.429 5.069 4.640 -0.000 0.000 0.252 34 D C -2.340 173.997 176.300 0.061 0.000 1.143 34 D CA -2.312 51.727 54.000 0.063 0.000 1.096 34 D CB -0.253 40.587 40.800 0.066 0.000 1.260 34 D HN 0.211 nan 8.370 nan 0.000 0.633 35 P HA 0.029 nan 4.420 nan 0.000 0.229 35 P C -0.449 176.882 177.300 0.052 0.000 1.150 35 P CA 1.096 64.221 63.100 0.042 0.000 0.765 35 P CB 0.144 31.864 31.700 0.033 0.000 0.783 36 D N -2.186 118.251 120.400 0.060 0.000 2.804 36 D HA 0.266 4.906 4.640 -0.000 0.000 0.308 36 D C 1.463 177.807 176.300 0.074 0.000 1.371 36 D CA 0.075 54.111 54.000 0.061 0.000 0.823 36 D CB -0.299 40.528 40.800 0.044 0.000 1.126 36 D HN -0.028 nan 8.370 nan 0.000 0.467 37 G N 1.026 109.897 108.800 0.117 0.000 2.382 37 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.259 37 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.259 37 G C 0.625 175.567 174.900 0.069 0.000 1.009 37 G CA -0.092 45.086 45.100 0.130 0.000 0.625 37 G HN 0.377 nan 8.290 nan 0.000 0.541 38 N N 2.695 121.428 118.700 0.056 0.000 2.418 38 N HA 0.230 4.970 4.740 -0.000 0.000 0.277 38 N C -2.486 173.057 175.510 0.056 0.000 1.317 38 N CA -0.345 52.731 53.050 0.043 0.000 0.922 38 N CB 0.593 39.107 38.487 0.045 0.000 1.194 38 N HN 0.208 nan 8.380 nan 0.000 0.485 39 P HA -0.055 nan 4.420 nan 0.000 0.261 39 P C 0.656 177.992 177.300 0.060 0.000 1.173 39 P CA 0.119 63.256 63.100 0.063 0.000 0.760 39 P CB 0.719 32.452 31.700 0.056 0.000 0.783 40 I N 0.807 121.387 120.570 0.018 0.000 3.300 40 I HA 0.146 4.316 4.170 -0.000 0.000 0.279 40 I C 1.104 177.078 176.117 -0.238 0.000 1.172 40 I CA 1.393 62.633 61.300 -0.100 0.000 1.431 40 I CB -0.345 37.564 38.000 -0.151 0.000 1.240 40 I HN 0.350 nan 8.210 nan 0.000 0.453 41 T N 1.088 115.566 114.554 -0.126 0.000 2.827 41 T HA 0.437 4.787 4.350 -0.000 0.000 0.328 41 T C -2.334 172.395 174.700 0.047 0.000 1.598 41 T CA -0.676 61.348 62.100 -0.127 0.000 1.043 41 T CB 1.204 69.870 68.868 -0.336 0.000 1.447 41 T HN 0.256 nan 8.240 nan 0.000 0.491 42 W N 1.165 122.422 121.300 -0.071 0.000 3.018 42 W HA 0.838 5.498 4.660 0.000 0.000 0.352 42 W C -1.400 175.101 176.519 -0.031 0.000 1.230 42 W CA -0.965 56.357 57.345 -0.038 0.000 1.162 42 W CB 0.847 30.291 29.460 -0.027 0.000 1.483 42 W HN 0.915 nan 8.180 nan 0.000 0.584 43 S N 0.587 116.397 115.700 0.184 0.000 2.578 43 S HA 0.666 5.136 4.470 -0.000 0.000 0.272 43 S C -1.096 173.648 174.600 0.241 0.000 1.145 43 S CA 0.142 58.343 58.200 0.003 0.000 0.835 43 S CB 1.092 64.216 63.200 -0.127 0.000 1.104 43 S HN 1.153 nan 8.310 nan 0.000 0.458 44 S N 0.904 116.718 115.700 0.190 0.000 2.752 44 S HA 0.670 5.140 4.470 -0.000 0.000 0.284 44 S C 1.171 175.841 174.600 0.117 0.000 1.189 44 S CA -0.185 58.128 58.200 0.188 0.000 0.835 44 S CB 0.542 63.898 63.200 0.260 0.000 1.192 44 S HN 1.375 nan 8.310 nan 0.000 0.506 45 G N 0.401 109.272 108.800 0.118 0.000 2.442 45 G HA2 0.052 4.012 3.960 -0.000 0.000 0.219 45 G HA3 0.052 4.012 3.960 -0.000 0.000 0.219 45 G C 1.291 176.265 174.900 0.124 0.000 1.141 45 G CA 0.991 46.161 45.100 0.117 0.000 0.763 45 G HN 1.216 nan 8.290 nan 0.000 0.554 46 G N 0.395 109.273 108.800 0.130 0.000 2.408 46 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.217 46 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.217 46 G C 1.779 176.728 174.900 0.080 0.000 1.150 46 G CA 1.287 46.458 45.100 0.119 0.000 0.776 46 G HN 0.351 nan 8.290 nan 0.000 0.542 47 V N 1.821 121.778 119.914 0.070 0.000 2.295 47 V HA -0.149 3.971 4.120 -0.000 0.000 0.246 47 V C 2.758 178.817 176.094 -0.058 0.000 1.049 47 V CA 0.971 63.262 62.300 -0.016 0.000 1.024 47 V CB -0.502 31.258 31.823 -0.105 0.000 0.648 47 V HN 0.240 nan 8.190 nan 0.000 0.447 48 I N 0.723 121.256 120.570 -0.061 0.000 2.236 48 I HA -0.208 3.962 4.170 -0.000 0.000 0.249 48 I C 1.995 178.013 176.117 -0.165 0.000 1.102 48 I CA 2.159 63.383 61.300 -0.127 0.000 1.365 48 I CB -1.462 36.453 38.000 -0.142 0.000 1.051 48 I HN 0.629 nan 8.210 nan 0.000 0.420 49 G N -1.830 106.909 108.800 -0.102 0.000 2.485 49 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.181 49 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.181 49 G C 0.253 175.145 174.900 -0.012 0.000 0.999 49 G CA -0.533 44.508 45.100 -0.099 0.000 0.721 49 G HN 0.322 nan 8.290 nan 0.000 0.486 50 Y N 1.633 121.934 120.300 0.002 0.000 2.393 50 Y HA 0.505 5.055 4.550 -0.000 0.000 0.338 50 Y C 0.678 176.594 175.900 0.026 0.000 1.029 50 Y CA -0.147 57.964 58.100 0.017 0.000 1.239 50 Y CB 0.990 39.457 38.460 0.013 0.000 1.170 50 Y HN 0.031 nan 8.280 nan 0.000 0.515 51 K N 3.392 123.926 120.400 0.224 0.000 2.426 51 K HA 0.644 4.964 4.320 -0.000 0.000 0.254 51 K C -0.070 176.578 176.600 0.080 0.000 0.936 51 K CA -0.009 56.353 56.287 0.124 0.000 0.801 51 K CB 1.499 34.059 32.500 0.099 0.000 1.139 51 K HN 0.871 nan 8.250 nan 0.000 0.424 52 G N 1.341 110.176 108.800 0.058 0.000 2.348 52 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.199 52 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.199 52 G C 0.355 175.268 174.900 0.022 0.000 1.235 52 G CA 0.082 45.203 45.100 0.034 0.000 1.264 52 G HN 0.671 nan 8.290 nan 0.000 0.543 53 S N -0.178 115.522 115.700 0.000 0.000 2.478 53 S HA 0.124 4.594 4.470 -0.000 0.000 0.222 53 S C 1.475 176.050 174.600 -0.041 0.000 1.008 53 S CA 0.966 59.163 58.200 -0.005 0.000 0.928 53 S CB 0.012 63.209 63.200 -0.005 0.000 0.781 53 S HN 0.616 nan 8.310 nan 0.000 0.518 54 R N 1.540 121.985 120.500 -0.092 0.000 4.160 54 R HA 0.252 4.592 4.340 -0.000 0.000 0.216 54 R C 0.817 177.008 176.300 -0.182 0.000 2.009 54 R CA 0.157 56.127 56.100 -0.217 0.000 1.664 54 R CB -0.186 29.870 30.300 -0.406 0.000 1.216 54 R HN 0.466 nan 8.270 nan 0.000 0.648 55 K N -1.575 118.800 120.400 -0.043 0.000 2.462 55 K HA 0.082 4.402 4.320 -0.000 0.000 0.201 55 K C 1.693 178.315 176.600 0.036 0.000 1.268 55 K CA 0.401 56.710 56.287 0.038 0.000 0.933 55 K CB 0.842 33.387 32.500 0.074 0.000 1.162 55 K HN 0.235 nan 8.250 nan 0.000 0.527 56 G N 1.553 110.361 108.800 0.013 0.000 2.813 56 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.209 56 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.209 56 G C 0.637 175.526 174.900 -0.018 0.000 1.150 56 G CA 0.346 45.449 45.100 0.005 0.000 0.785 56 G HN 0.180 nan 8.290 nan 0.000 0.535 57 T N 1.293 115.833 114.554 -0.022 0.000 2.903 57 T HA 0.186 4.536 4.350 -0.000 0.000 0.314 57 T C -0.325 174.392 174.700 0.028 0.000 1.078 57 T CA -0.907 61.182 62.100 -0.018 0.000 1.114 57 T CB 1.571 70.406 68.868 -0.055 0.000 0.987 57 T HN -0.024 nan 8.240 nan 0.000 0.548 58 P HA -0.130 nan 4.420 nan 0.000 0.215 58 P C 1.182 178.570 177.300 0.147 0.000 1.157 58 P CA 1.135 64.277 63.100 0.071 0.000 0.863 58 P CB -0.212 31.521 31.700 0.055 0.000 0.787 59 Y N 1.459 121.786 120.300 0.045 0.000 2.224 59 Y HA -0.105 4.445 4.550 -0.000 0.000 0.289 59 Y C 2.545 178.532 175.900 0.146 0.000 1.146 59 Y CA 1.060 59.215 58.100 0.093 0.000 1.182 59 Y CB -1.242 37.294 38.460 0.127 0.000 0.983 59 Y HN -0.068 nan 8.280 nan 0.000 0.524 60 A N 0.413 123.311 122.820 0.130 0.000 1.841 60 A HA -0.054 4.266 4.320 -0.000 0.000 0.214 60 A C 2.461 180.055 177.584 0.017 0.000 1.195 60 A CA 1.951 54.051 52.037 0.105 0.000 0.611 60 A CB -1.552 17.566 19.000 0.197 0.000 0.835 60 A HN 0.528 nan 8.150 nan 0.000 0.443 61 A N -0.900 121.946 122.820 0.042 0.000 2.131 61 A HA -0.189 4.131 4.320 -0.000 0.000 0.220 61 A C 2.103 179.696 177.584 0.015 0.000 1.158 61 A CA 1.844 53.902 52.037 0.034 0.000 0.665 61 A CB -0.488 18.534 19.000 0.037 0.000 0.795 61 A HN 0.743 nan 8.150 nan 0.000 0.460 62 Q N -0.240 119.561 119.800 0.002 0.000 1.937 62 Q HA -0.042 4.298 4.340 -0.000 0.000 0.198 62 Q C 1.952 177.916 176.000 -0.061 0.000 0.977 62 Q CA 1.112 56.914 55.803 -0.002 0.000 0.836 62 Q CB -0.287 28.486 28.738 0.057 0.000 0.899 62 Q HN 0.590 nan 8.270 nan 0.000 0.437 63 L N 0.823 121.941 121.223 -0.175 0.000 2.103 63 L HA -0.279 4.061 4.340 -0.000 0.000 0.215 63 L C 2.610 179.409 176.870 -0.118 0.000 1.080 63 L CA 1.296 56.014 54.840 -0.204 0.000 0.764 63 L CB -0.856 40.975 42.059 -0.379 0.000 0.890 63 L HN 0.394 nan 8.230 nan 0.000 0.435 64 A N 0.111 122.883 122.820 -0.080 0.000 1.877 64 A HA -0.117 4.203 4.320 -0.000 0.000 0.216 64 A C 2.562 180.135 177.584 -0.018 0.000 1.186 64 A CA 1.653 53.669 52.037 -0.036 0.000 0.620 64 A CB -0.703 18.304 19.000 0.013 0.000 0.822 64 A HN 0.402 nan 8.150 nan 0.000 0.443 65 A N -0.506 122.311 122.820 -0.005 0.000 2.024 65 A HA 0.006 4.326 4.320 -0.000 0.000 0.220 65 A C 2.115 179.693 177.584 -0.010 0.000 1.164 65 A CA 1.469 53.509 52.037 0.006 0.000 0.643 65 A CB -0.489 18.518 19.000 0.012 0.000 0.806 65 A HN 0.496 nan 8.150 nan 0.000 0.451 66 L N -1.176 120.032 121.223 -0.026 0.000 2.062 66 L HA -0.093 4.247 4.340 -0.000 0.000 0.202 66 L C 2.462 179.305 176.870 -0.044 0.000 1.079 66 L CA 1.330 56.152 54.840 -0.031 0.000 0.755 66 L CB -0.810 41.228 42.059 -0.035 0.000 0.913 66 L HN 0.372 nan 8.230 nan 0.000 0.445 67 D N 0.652 121.014 120.400 -0.063 0.000 2.172 67 D HA -0.245 4.395 4.640 -0.000 0.000 0.196 67 D C 1.943 178.189 176.300 -0.090 0.000 0.999 67 D CA 1.778 55.729 54.000 -0.082 0.000 0.856 67 D CB 0.367 41.104 40.800 -0.105 0.000 0.934 67 D HN 0.333 nan 8.370 nan 0.000 0.453 68 A N 0.678 123.453 122.820 -0.075 0.000 1.898 68 A HA 0.156 4.476 4.320 -0.000 0.000 0.214 68 A C 2.448 179.996 177.584 -0.060 0.000 1.183 68 A CA 1.860 53.852 52.037 -0.076 0.000 0.622 68 A CB -0.724 18.262 19.000 -0.023 0.000 0.824 68 A HN 0.307 nan 8.150 nan 0.000 0.444 69 A N 0.198 122.996 122.820 -0.037 0.000 1.902 69 A HA -0.179 4.141 4.320 -0.000 0.000 0.217 69 A C 2.095 179.660 177.584 -0.032 0.000 1.181 69 A CA 2.185 54.206 52.037 -0.028 0.000 0.623 69 A CB -0.473 18.517 19.000 -0.017 0.000 0.818 69 A HN 0.577 nan 8.150 nan 0.000 0.443 70 K N -0.072 120.306 120.400 -0.037 0.000 1.973 70 K HA -0.179 4.141 4.320 -0.000 0.000 0.212 70 K C 1.993 178.573 176.600 -0.034 0.000 1.047 70 K CA 1.855 58.124 56.287 -0.031 0.000 0.937 70 K CB -0.288 32.191 32.500 -0.036 0.000 0.721 70 K HN 0.354 nan 8.250 nan 0.000 0.440 71 K N 0.019 120.382 120.400 -0.060 0.000 2.127 71 K HA -0.232 4.088 4.320 -0.000 0.000 0.212 71 K C 2.001 178.560 176.600 -0.069 0.000 1.050 71 K CA 1.693 57.938 56.287 -0.070 0.000 0.929 71 K CB -0.370 32.047 32.500 -0.139 0.000 0.715 71 K HN 0.360 nan 8.250 nan 0.000 0.457 72 A N 0.605 123.367 122.820 -0.097 0.000 2.225 72 A HA -0.113 4.206 4.320 -0.000 0.000 0.215 72 A C 1.853 179.447 177.584 0.016 0.000 1.164 72 A CA 1.055 53.034 52.037 -0.097 0.000 0.710 72 A CB -0.308 18.643 19.000 -0.081 0.000 0.780 72 A HN 0.149 nan 8.150 nan 0.000 0.473 73 M N -0.687 118.933 119.600 0.033 0.000 2.160 73 M HA -0.005 4.475 4.480 -0.000 0.000 0.264 73 M C 2.552 178.910 176.300 0.096 0.000 1.073 73 M CA 1.416 56.748 55.300 0.052 0.000 1.142 73 M CB -1.705 30.912 32.600 0.028 0.000 1.358 73 M HN 0.440 nan 8.290 nan 0.000 0.422 74 A N -0.090 122.808 122.820 0.130 0.000 1.903 74 A HA -0.222 4.098 4.320 -0.000 0.000 0.219 74 A C 1.878 179.567 177.584 0.175 0.000 1.191 74 A CA 1.778 53.902 52.037 0.145 0.000 0.638 74 A CB -1.299 17.809 19.000 0.181 0.000 0.823 74 A HN 0.490 nan 8.150 nan 0.000 0.451 75 Y N -0.733 119.564 120.300 -0.004 0.000 2.639 75 Y HA 0.258 4.808 4.550 -0.000 0.000 0.297 75 Y C 1.906 177.808 175.900 0.003 0.000 1.151 75 Y CA 0.330 58.431 58.100 0.002 0.000 1.335 75 Y CB -0.593 37.871 38.460 0.007 0.000 0.994 75 Y HN 0.545 nan 8.280 nan 0.000 0.548 76 G N -0.138 108.752 108.800 0.150 0.000 2.140 76 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.211 76 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.211 76 G C 0.028 174.969 174.900 0.070 0.000 1.013 76 G CA -0.015 45.135 45.100 0.083 0.000 0.705 76 G HN 0.169 nan 8.290 nan 0.000 0.508 77 M N 0.410 120.051 119.600 0.068 0.000 2.217 77 M HA 0.569 5.049 4.480 -0.000 0.000 0.354 77 M C 1.159 177.475 176.300 0.025 0.000 1.225 77 M CA 0.666 55.990 55.300 0.040 0.000 1.137 77 M CB 0.793 33.405 32.600 0.020 0.000 1.576 77 M HN 0.321 nan 8.290 nan 0.000 0.461 78 Q N 1.202 121.013 119.800 0.018 0.000 2.546 78 Q HA 0.239 4.579 4.340 -0.000 0.000 0.226 78 Q C -0.460 175.544 176.000 0.006 0.000 0.769 78 Q CA 0.165 55.976 55.803 0.012 0.000 0.954 78 Q CB 0.643 29.389 28.738 0.013 0.000 1.319 78 Q HN 0.798 nan 8.270 nan 0.000 0.534 79 S N 0.809 116.513 115.700 0.006 0.000 2.500 79 S HA 0.736 5.206 4.470 -0.000 0.000 0.301 79 S C -0.244 174.354 174.600 -0.004 0.000 1.092 79 S CA -0.580 57.620 58.200 -0.000 0.000 1.030 79 S CB 1.946 65.146 63.200 0.001 0.000 1.031 79 S HN 0.204 nan 8.310 nan 0.000 0.483 80 V N -0.645 119.261 119.914 -0.013 0.000 3.084 80 V HA 0.851 4.971 4.120 -0.000 0.000 0.311 80 V C -1.860 174.212 176.094 -0.037 0.000 1.311 80 V CA -1.082 61.204 62.300 -0.025 0.000 1.062 80 V CB 1.530 33.336 31.823 -0.029 0.000 1.113 80 V HN 0.818 nan 8.190 nan 0.000 0.468 81 D N -0.104 120.258 120.400 -0.064 0.000 2.788 81 D HA 0.620 5.260 4.640 -0.000 0.000 0.247 81 D C -0.991 175.231 176.300 -0.130 0.000 1.236 81 D CA -0.142 53.810 54.000 -0.081 0.000 0.898 81 D CB 2.080 42.830 40.800 -0.083 0.000 1.401 81 D HN 0.598 nan 8.370 nan 0.000 0.549 82 V N 3.509 123.360 119.914 -0.105 0.000 2.432 82 V HA 0.398 4.518 4.120 -0.000 0.000 0.275 82 V C 0.092 176.100 176.094 -0.143 0.000 1.043 82 V CA -0.334 61.895 62.300 -0.118 0.000 0.925 82 V CB 0.947 32.735 31.823 -0.059 0.000 0.985 82 V HN 0.502 nan 8.190 nan 0.000 0.466 83 I N 6.317 126.757 120.570 -0.216 0.000 2.437 83 I HA 0.325 4.495 4.170 -0.000 0.000 0.279 83 I C -0.261 175.848 176.117 -0.012 0.000 1.028 83 I CA -0.756 60.444 61.300 -0.168 0.000 1.142 83 I CB 1.778 39.543 38.000 -0.391 0.000 1.266 83 I HN 0.462 nan 8.210 nan 0.000 0.461 84 V N 3.732 123.660 119.914 0.023 0.000 2.465 84 V HA 0.610 4.730 4.120 -0.000 0.000 0.279 84 V C -0.106 176.035 176.094 0.079 0.000 1.045 84 V CA -0.472 61.862 62.300 0.057 0.000 0.938 84 V CB 1.153 32.993 31.823 0.028 0.000 0.986 84 V HN 0.714 nan 8.190 nan 0.000 0.467 85 R N 3.631 124.187 120.500 0.093 0.000 2.502 85 R HA 0.782 5.121 4.340 -0.000 0.000 0.300 85 R C 0.246 176.523 176.300 -0.037 0.000 0.984 85 R CA 0.061 56.203 56.100 0.070 0.000 0.882 85 R CB 1.929 32.323 30.300 0.157 0.000 1.180 85 R HN 1.443 nan 8.270 nan 0.000 0.444 86 G N 0.727 109.506 108.800 -0.035 0.000 2.298 86 G HA2 0.017 3.977 3.960 -0.000 0.000 0.309 86 G HA3 0.017 3.977 3.960 -0.000 0.000 0.309 86 G C -1.260 173.642 174.900 0.004 0.000 1.279 86 G CA -0.851 44.210 45.100 -0.065 0.000 1.042 86 G HN 0.481 nan 8.290 nan 0.000 0.480 87 T N -0.541 114.029 114.554 0.027 0.000 3.225 87 T HA 0.803 5.153 4.350 -0.000 0.000 0.356 87 T C -0.086 174.581 174.700 -0.056 0.000 1.460 87 T CA 0.506 62.624 62.100 0.030 0.000 1.126 87 T CB 1.404 70.353 68.868 0.134 0.000 1.321 87 T HN 2.527 nan 8.240 nan 0.000 0.478 88 G N 0.211 108.923 108.800 -0.147 0.000 2.358 88 G HA2 0.569 4.529 3.960 -0.000 0.000 0.301 88 G HA3 0.569 4.529 3.960 -0.000 0.000 0.301 88 G C 0.500 175.307 174.900 -0.155 0.000 1.539 88 G CA 0.039 44.995 45.100 -0.239 0.000 0.893 88 G HN 0.986 nan 8.290 nan 0.000 0.636 89 A N -0.752 121.969 122.820 -0.165 0.000 2.255 89 A HA 0.285 4.605 4.320 -0.000 0.000 0.218 89 A C 2.019 179.577 177.584 -0.044 0.000 1.175 89 A CA 2.756 54.735 52.037 -0.096 0.000 0.682 89 A CB -0.290 18.657 19.000 -0.087 0.000 0.784 89 A HN 2.051 nan 8.150 nan 0.000 0.482 90 G N -2.309 106.469 108.800 -0.036 0.000 3.274 90 G HA2 0.116 4.076 3.960 -0.000 0.000 0.250 90 G HA3 0.116 4.076 3.960 -0.000 0.000 0.250 90 G C 1.321 176.221 174.900 -0.000 0.000 1.024 90 G CA 0.354 45.452 45.100 -0.003 0.000 0.840 90 G HN 0.276 nan 8.290 nan 0.000 0.522 91 R N 1.071 121.561 120.500 -0.016 0.000 2.081 91 R HA -0.066 4.274 4.340 -0.000 0.000 0.235 91 R C 2.077 178.377 176.300 0.000 0.000 1.131 91 R CA 1.737 57.833 56.100 -0.007 0.000 0.960 91 R CB -0.129 30.160 30.300 -0.018 0.000 0.856 91 R HN 0.354 nan 8.270 nan 0.000 0.436 92 E N 0.685 120.882 120.200 -0.004 0.000 2.001 92 E HA -0.148 4.202 4.350 -0.000 0.000 0.193 92 E C 1.936 178.541 176.600 0.009 0.000 0.994 92 E CA 1.470 57.871 56.400 0.001 0.000 0.815 92 E CB -0.298 29.401 29.700 -0.003 0.000 0.770 92 E HN 0.167 nan 8.360 nan 0.000 0.453 93 Q N 0.360 120.169 119.800 0.015 0.000 2.156 93 Q HA -0.279 4.061 4.340 -0.000 0.000 0.211 93 Q C 2.097 178.110 176.000 0.022 0.000 0.995 93 Q CA 1.819 57.637 55.803 0.025 0.000 0.877 93 Q CB -0.911 27.851 28.738 0.039 0.000 0.920 93 Q HN 0.397 nan 8.270 nan 0.000 0.416 94 A N 1.149 123.981 122.820 0.021 0.000 1.849 94 A HA -0.235 4.085 4.320 -0.000 0.000 0.217 94 A C 2.211 179.805 177.584 0.017 0.000 1.202 94 A CA 1.897 53.948 52.037 0.023 0.000 0.629 94 A CB -0.991 18.027 19.000 0.031 0.000 0.834 94 A HN 0.361 nan 8.150 nan 0.000 0.447 95 I N -0.763 119.815 120.570 0.013 0.000 2.087 95 I HA -0.380 3.790 4.170 -0.000 0.000 0.240 95 I C 2.804 178.925 176.117 0.006 0.000 1.054 95 I CA 2.154 63.458 61.300 0.007 0.000 1.311 95 I CB -0.661 37.342 38.000 0.004 0.000 1.024 95 I HN 0.337 nan 8.210 nan 0.000 0.402 96 R N 1.102 121.607 120.500 0.009 0.000 2.122 96 R HA -0.220 4.120 4.340 -0.000 0.000 0.236 96 R C 2.526 178.833 176.300 0.011 0.000 1.129 96 R CA 1.801 57.907 56.100 0.010 0.000 0.925 96 R CB -0.984 29.324 30.300 0.014 0.000 0.850 96 R HN 0.443 nan 8.270 nan 0.000 0.431 97 A N 1.578 124.407 122.820 0.016 0.000 1.929 97 A HA -0.243 4.077 4.320 -0.000 0.000 0.221 97 A C 2.285 179.874 177.584 0.008 0.000 1.211 97 A CA 1.836 53.882 52.037 0.014 0.000 0.657 97 A CB -0.902 18.107 19.000 0.015 0.000 0.827 97 A HN 0.260 nan 8.150 nan 0.000 0.462 98 L N -1.245 119.981 121.223 0.006 0.000 1.994 98 L HA -0.288 4.052 4.340 -0.000 0.000 0.208 98 L C 2.990 179.860 176.870 -0.000 0.000 1.071 98 L CA 1.958 56.799 54.840 0.001 0.000 0.745 98 L CB -0.966 41.093 42.059 -0.001 0.000 0.892 98 L HN 0.554 nan 8.230 nan 0.000 0.431 99 Q N 0.374 120.174 119.800 0.000 0.000 1.967 99 Q HA -0.208 4.132 4.340 -0.000 0.000 0.210 99 Q C 1.408 177.409 176.000 0.002 0.000 1.005 99 Q CA 1.709 57.512 55.803 0.000 0.000 0.862 99 Q CB -0.480 28.259 28.738 0.001 0.000 0.939 99 Q HN 0.527 nan 8.270 nan 0.000 0.417 100 A N 1.526 124.349 122.820 0.005 0.000 3.065 100 A HA 0.193 4.513 4.320 -0.000 0.000 0.262 100 A C -0.318 177.270 177.584 0.006 0.000 1.901 100 A CA 0.484 52.525 52.037 0.007 0.000 1.475 100 A CB -0.737 18.269 19.000 0.010 0.000 0.984 100 A HN 0.336 nan 8.150 nan 0.000 0.618 101 S N -0.860 114.842 115.700 0.003 0.000 2.508 101 S HA 0.369 4.839 4.470 -0.000 0.000 0.182 101 S C 0.427 175.027 174.600 0.000 0.000 0.683 101 S CA 0.056 58.257 58.200 0.002 0.000 0.912 101 S CB -0.495 62.705 63.200 -0.000 0.000 1.441 101 S HN 2.072 nan 8.310 nan 0.000 0.414 102 G N 2.103 110.904 108.800 0.001 0.000 2.471 102 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.301 102 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.301 102 G C -0.168 174.733 174.900 0.001 0.000 0.902 102 G CA 0.897 45.998 45.100 0.002 0.000 1.002 102 G HN 1.070 nan 8.290 nan 0.000 0.509 103 L N -0.875 120.348 121.223 0.000 0.000 2.543 103 L HA 0.396 4.735 4.340 -0.000 0.000 0.265 103 L C -0.015 176.854 176.870 -0.002 0.000 0.945 103 L CA -0.670 54.169 54.840 -0.001 0.000 0.869 103 L CB 1.962 44.019 42.059 -0.004 0.000 1.294 103 L HN 0.445 nan 8.230 nan 0.000 0.405 104 Q N 2.251 122.050 119.800 -0.003 0.000 2.304 104 Q HA 0.373 4.713 4.340 -0.000 0.000 0.260 104 Q C -0.198 175.798 176.000 -0.008 0.000 0.965 104 Q CA -0.340 55.461 55.803 -0.004 0.000 0.898 104 Q CB 1.271 30.008 28.738 -0.002 0.000 1.196 104 Q HN 0.510 nan 8.270 nan 0.000 0.402 105 V N 2.236 122.144 119.914 -0.009 0.000 2.219 105 V HA 0.205 4.325 4.120 -0.000 0.000 0.267 105 V C 0.771 176.856 176.094 -0.014 0.000 1.266 105 V CA -0.518 61.774 62.300 -0.013 0.000 1.270 105 V CB 0.043 31.859 31.823 -0.011 0.000 1.356 105 V HN 0.833 nan 8.190 nan 0.000 0.490 106 K N 2.142 122.533 120.400 -0.015 0.000 2.044 106 K HA -0.187 4.133 4.320 -0.000 0.000 0.224 106 K C 0.934 177.524 176.600 -0.016 0.000 1.056 106 K CA 2.319 58.597 56.287 -0.014 0.000 0.962 106 K CB -0.221 32.270 32.500 -0.016 0.000 0.730 106 K HN 0.897 nan 8.250 nan 0.000 0.453 107 S N -0.716 114.970 115.700 -0.024 0.000 2.537 107 S HA 0.532 5.002 4.470 -0.000 0.000 0.270 107 S C -1.190 173.390 174.600 -0.032 0.000 1.142 107 S CA -1.138 57.048 58.200 -0.023 0.000 0.870 107 S CB 1.588 64.775 63.200 -0.021 0.000 1.112 107 S HN 0.052 nan 8.310 nan 0.000 0.466 108 I N 2.469 123.024 120.570 -0.025 0.000 2.390 108 I HA 0.479 4.649 4.170 -0.000 0.000 0.283 108 I C -0.656 175.448 176.117 -0.021 0.000 1.016 108 I CA -0.523 60.761 61.300 -0.027 0.000 1.151 108 I CB 1.489 39.478 38.000 -0.018 0.000 1.293 108 I HN 0.633 nan 8.210 nan 0.000 0.458 109 V N 4.750 124.647 119.914 -0.028 0.000 2.547 109 V HA 0.384 4.504 4.120 -0.000 0.000 0.299 109 V C -0.396 175.697 176.094 -0.001 0.000 1.040 109 V CA -0.766 61.526 62.300 -0.013 0.000 0.913 109 V CB 2.065 33.880 31.823 -0.014 0.000 0.992 109 V HN 0.654 nan 8.190 nan 0.000 0.449 110 D N 2.491 122.898 120.400 0.012 0.000 2.373 110 D HA 0.335 4.975 4.640 -0.000 0.000 0.227 110 D C -0.682 175.640 176.300 0.037 0.000 1.091 110 D CA -0.178 53.836 54.000 0.023 0.000 0.840 110 D CB 0.921 41.733 40.800 0.020 0.000 1.060 110 D HN 0.563 nan 8.370 nan 0.000 0.502 111 D N 3.334 123.766 120.400 0.054 0.000 2.634 111 D HA 0.161 4.801 4.640 -0.000 0.000 0.318 111 D C -0.922 175.423 176.300 0.076 0.000 1.226 111 D CA -0.453 53.589 54.000 0.069 0.000 0.899 111 D CB 0.311 41.165 40.800 0.091 0.000 1.025 111 D HN 0.164 nan 8.370 nan 0.000 0.501 112 T N 3.062 117.651 114.554 0.059 0.000 2.806 112 T HA 0.371 4.721 4.350 -0.000 0.000 0.290 112 T C -2.175 172.555 174.700 0.051 0.000 0.966 112 T CA -1.106 61.027 62.100 0.055 0.000 1.060 112 T CB 1.453 70.347 68.868 0.043 0.000 0.927 112 T HN 0.248 nan 8.240 nan 0.000 0.485 113 P HA 0.121 nan 4.420 nan 0.000 0.261 113 P C -0.783 176.535 177.300 0.030 0.000 1.203 113 P CA -0.133 62.986 63.100 0.031 0.000 0.767 113 P CB 0.497 32.213 31.700 0.026 0.000 0.785 114 V N 6.539 126.470 119.914 0.028 0.000 2.304 114 V HA 0.336 4.456 4.120 -0.000 0.000 0.278 114 V C -2.118 173.988 176.094 0.021 0.000 1.018 114 V CA -2.231 60.099 62.300 0.049 0.000 0.814 114 V CB 1.200 33.076 31.823 0.088 0.000 1.021 114 V HN 0.490 nan 8.190 nan 0.000 0.440 115 P HA 0.303 nan 4.420 nan 0.000 0.275 115 P C -0.454 176.896 177.300 0.083 0.000 1.227 115 P CA -0.096 62.975 63.100 -0.049 0.000 0.781 115 P CB 0.671 32.361 31.700 -0.016 0.000 0.906 116 H N 1.489 120.566 119.070 0.013 0.000 2.708 116 H HA 0.187 4.743 4.556 -0.000 0.000 0.309 116 H C 0.145 175.479 175.328 0.009 0.000 1.084 116 H CA -0.483 55.571 56.048 0.011 0.000 1.165 116 H CB -1.354 28.413 29.762 0.009 0.000 1.388 116 H HN 0.548 nan 8.280 nan 0.000 0.553 117 N N 0.015 118.781 118.700 0.110 0.000 2.556 117 N HA -0.123 4.617 4.740 -0.000 0.000 0.276 117 N C 0.590 176.127 175.510 0.045 0.000 1.259 117 N CA 0.359 53.447 53.050 0.064 0.000 0.654 117 N CB -0.569 37.953 38.487 0.057 0.000 0.889 117 N HN 0.652 nan 8.380 nan 0.000 0.547 118 G N -0.153 108.662 108.800 0.025 0.000 2.766 118 G HA2 0.175 4.135 3.960 -0.000 0.000 0.201 118 G HA3 0.175 4.135 3.960 -0.000 0.000 0.201 118 G C 0.185 175.086 174.900 0.002 0.000 1.177 118 G CA 0.358 45.464 45.100 0.011 0.000 0.773 118 G HN 0.509 nan 8.290 nan 0.000 0.648 119 C N 1.824 121.121 119.300 -0.005 0.000 2.330 119 C HA 0.671 5.131 4.460 -0.000 0.000 0.344 119 C C 0.791 175.775 174.990 -0.010 0.000 1.273 119 C CA -0.994 58.016 59.018 -0.012 0.000 1.879 119 C CB 0.562 28.287 27.740 -0.024 0.000 2.376 119 C HN 0.557 nan 8.230 nan 0.000 0.534 120 R N 3.347 123.840 120.500 -0.011 0.000 2.590 120 R HA 0.312 4.652 4.340 -0.000 0.000 0.274 120 R C -2.235 174.050 176.300 -0.025 0.000 1.061 120 R CA -0.300 55.794 56.100 -0.009 0.000 1.081 120 R CB 0.187 30.481 30.300 -0.009 0.000 0.984 120 R HN 0.514 nan 8.270 nan 0.000 0.448 121 P HA 0.237 nan 4.420 nan 0.000 0.284 121 P C -0.920 176.329 177.300 -0.085 0.000 1.292 121 P CA -0.712 62.353 63.100 -0.057 0.000 0.800 121 P CB 0.611 32.325 31.700 0.024 0.000 1.188 122 K N -0.053 120.233 120.400 -0.189 0.000 2.143 122 K HA 0.058 4.378 4.320 -0.000 0.000 0.239 122 K C 1.242 177.817 176.600 -0.042 0.000 1.048 122 K CA -0.166 56.026 56.287 -0.158 0.000 0.867 122 K CB 0.211 32.538 32.500 -0.288 0.000 1.088 122 K HN 0.328 nan 8.250 nan 0.000 0.510 123 K N 1.257 121.651 120.400 -0.010 0.000 2.217 123 K HA -0.116 4.204 4.320 -0.000 0.000 0.202 123 K C 1.859 178.517 176.600 0.096 0.000 1.051 123 K CA 1.183 57.491 56.287 0.036 0.000 0.952 123 K CB 0.137 32.649 32.500 0.021 0.000 0.736 123 K HN 0.326 nan 8.250 nan 0.000 0.453 124 K N -0.181 120.307 120.400 0.147 0.000 2.152 124 K HA -0.129 4.191 4.320 -0.000 0.000 0.206 124 K C 0.878 177.699 176.600 0.368 0.000 1.048 124 K CA 1.169 57.608 56.287 0.255 0.000 0.933 124 K CB 0.039 32.748 32.500 0.349 0.000 0.721 124 K HN 0.088 nan 8.250 nan 0.000 0.447 125 F N 0.092 120.016 119.950 -0.045 0.000 2.693 125 F HA 0.200 4.727 4.527 -0.000 0.000 0.303 125 F C 1.506 177.287 175.800 -0.032 0.000 1.097 125 F CA 0.058 58.029 58.000 -0.049 0.000 1.330 125 F CB 0.243 39.209 39.000 -0.057 0.000 1.067 125 F HN -0.114 nan 8.300 nan 0.000 0.565 126 R N -0.293 120.297 120.500 0.151 0.000 2.362 126 R HA 0.073 4.413 4.340 -0.000 0.000 0.227 126 R C 1.775 178.103 176.300 0.047 0.000 0.905 126 R CA -0.122 56.026 56.100 0.079 0.000 1.067 126 R CB 0.221 30.553 30.300 0.054 0.000 1.078 126 R HN -0.055 nan 8.270 nan 0.000 0.516 127 K N 1.266 121.692 120.400 0.043 0.000 2.163 127 K HA -0.169 4.151 4.320 -0.000 0.000 0.210 127 K C 0.940 177.546 176.600 0.011 0.000 1.048 127 K CA 1.362 57.660 56.287 0.019 0.000 0.928 127 K CB -0.427 32.075 32.500 0.003 0.000 0.716 127 K HN 0.101 nan 8.250 nan 0.000 0.459 128 A N 2.355 125.181 122.820 0.010 0.000 2.805 128 A HA 0.173 4.493 4.320 -0.000 0.000 0.301 128 A C 0.631 178.223 177.584 0.013 0.000 1.557 128 A CA -0.049 51.992 52.037 0.007 0.000 1.254 128 A CB -0.185 18.816 19.000 0.002 0.000 1.114 128 A HN 0.209 nan 8.150 nan 0.000 0.553 129 S N 0.000 115.707 115.700 0.012 0.000 2.498 129 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 129 S CA 0.000 58.207 58.200 0.012 0.000 1.107 129 S CB 0.000 63.206 63.200 0.009 0.000 0.593 129 S HN 0.000 nan 8.310 nan 0.000 0.517