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 2uz2_1_D DATA FIRST_RESID 5 DATA SEQUENCE KCNLQGQWRN KLGSNLIIES VSQNGEFTGT YFTSVSLTNS TIRISPLTGY DATA SEQUENCE QKLTEKPTFG FTVHWAFSDS ITVWTGQCFL NEKGEEILHT MWLLRSSQEK DATA SEQUENCE EQDNWTGTRV GANTFTRLS 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 5 K HA 0.000 nan 4.320 nan 0.000 0.191 5 K C 0.000 176.620 176.600 0.034 0.000 0.988 5 K CA 0.000 56.304 56.287 0.028 0.000 0.838 5 K CB 0.000 32.515 32.500 0.025 0.000 1.064 6 C N 0.123 119.442 119.300 0.032 0.000 2.735 6 C HA 0.178 4.638 4.460 0.001 0.000 0.444 6 C C -0.318 174.711 174.990 0.065 0.000 1.331 6 C CA -0.136 58.914 59.018 0.053 0.000 2.225 6 C CB -0.714 27.055 27.740 0.048 0.000 2.917 6 C HN 1.093 nan 8.230 nan 0.000 0.567 7 N N 0.788 119.506 118.700 0.030 0.000 2.422 7 N HA -0.136 4.604 4.740 0.001 0.000 0.289 7 N C 0.113 175.668 175.510 0.074 0.000 1.385 7 N CA 0.003 53.064 53.050 0.018 0.000 0.639 7 N CB -0.792 37.695 38.487 -0.001 0.000 0.914 7 N HN 0.427 nan 8.380 nan 0.000 0.516 8 L N 0.285 121.485 121.223 -0.039 0.000 2.478 8 L HA -0.051 4.289 4.340 0.001 0.000 0.223 8 L C 1.034 177.906 176.870 0.003 0.000 1.140 8 L CA 0.825 55.605 54.840 -0.101 0.000 0.842 8 L CB -0.186 41.531 42.059 -0.571 0.000 0.953 8 L HN 0.551 nan 8.230 nan 0.000 0.452 9 Q N 0.203 119.966 119.800 -0.062 0.000 2.369 9 Q HA 0.359 4.700 4.340 0.001 0.000 0.295 9 Q C 0.760 176.712 176.000 -0.081 0.000 1.075 9 Q CA 1.331 57.088 55.803 -0.077 0.000 0.941 9 Q CB 0.351 29.042 28.738 -0.079 0.000 1.260 9 Q HN 0.316 nan 8.270 nan 0.000 0.417 10 G N 0.704 109.433 108.800 -0.118 0.000 2.428 10 G HA2 -0.158 3.803 3.960 0.001 0.000 0.202 10 G HA3 -0.158 3.803 3.960 0.001 0.000 0.202 10 G C -1.323 173.426 174.900 -0.252 0.000 1.247 10 G CA -0.949 44.023 45.100 -0.215 0.000 1.020 10 G HN 0.511 nan 8.290 nan 0.000 0.529 11 Q N -0.745 118.823 119.800 -0.387 0.000 2.282 11 Q HA 0.625 4.966 4.340 0.001 0.000 0.260 11 Q C -1.188 174.527 176.000 -0.475 0.000 0.964 11 Q CA -0.313 55.318 55.803 -0.286 0.000 0.880 11 Q CB 2.094 30.714 28.738 -0.196 0.000 1.286 11 Q HN 0.521 nan 8.270 nan 0.000 0.445 12 W N 1.388 122.623 121.300 -0.108 0.000 3.031 12 W HA 0.505 5.165 4.660 0.001 0.000 0.337 12 W C -0.430 176.143 176.519 0.091 0.000 1.187 12 W CA -0.827 56.511 57.345 -0.012 0.000 1.166 12 W CB 1.460 30.885 29.460 -0.058 0.000 1.437 12 W HN 0.535 nan 8.180 nan 0.000 0.551 13 R N 1.287 122.044 120.500 0.429 0.000 2.795 13 R HA 0.692 5.033 4.340 0.001 0.000 0.275 13 R C -0.511 175.935 176.300 0.244 0.000 0.981 13 R CA -0.899 55.382 56.100 0.302 0.000 0.917 13 R CB 1.331 31.714 30.300 0.139 0.000 1.202 13 R HN 0.504 nan 8.270 nan 0.000 0.469 14 N N 0.750 119.458 118.700 0.013 0.000 2.604 14 N HA 0.224 4.965 4.740 0.001 0.000 0.297 14 N C -0.123 175.356 175.510 -0.052 0.000 1.266 14 N CA -0.991 51.904 53.050 -0.257 0.000 0.961 14 N CB 0.686 38.742 38.487 -0.719 0.000 1.166 14 N HN 0.703 nan 8.380 nan 0.000 0.601 15 K N -0.588 119.790 120.400 -0.037 0.000 2.283 15 K HA 0.099 4.420 4.320 0.001 0.000 0.202 15 K C 1.339 177.965 176.600 0.044 0.000 1.048 15 K CA 0.849 57.151 56.287 0.025 0.000 0.948 15 K CB -0.421 32.104 32.500 0.042 0.000 0.742 15 K HN 0.384 nan 8.250 nan 0.000 0.458 16 L N -0.262 120.993 121.223 0.053 0.000 2.478 16 L HA 0.038 4.378 4.340 0.001 0.000 0.223 16 L C 1.363 178.282 176.870 0.081 0.000 1.140 16 L CA 0.689 55.574 54.840 0.076 0.000 0.842 16 L CB -0.169 41.951 42.059 0.102 0.000 0.953 16 L HN 0.466 nan 8.230 nan 0.000 0.452 17 G N -1.090 107.756 108.800 0.076 0.000 2.176 17 G HA2 -0.256 3.705 3.960 0.001 0.000 0.232 17 G HA3 -0.256 3.705 3.960 0.001 0.000 0.232 17 G C 0.347 175.318 174.900 0.117 0.000 0.986 17 G CA 0.146 45.297 45.100 0.084 0.000 0.643 17 G HN 0.275 nan 8.290 nan 0.000 0.522 18 S N -0.012 115.774 115.700 0.143 0.000 2.572 18 S HA 0.433 4.904 4.470 0.001 0.000 0.279 18 S C 0.221 174.859 174.600 0.065 0.000 1.341 18 S CA 0.079 58.372 58.200 0.155 0.000 1.043 18 S CB 1.127 64.487 63.200 0.266 0.000 0.887 18 S HN 0.465 nan 8.310 nan 0.000 0.516 19 N N 1.127 119.795 118.700 -0.053 0.000 2.443 19 N HA 0.478 5.219 4.740 0.001 0.000 0.269 19 N C -1.386 173.927 175.510 -0.328 0.000 0.985 19 N CA -0.525 52.480 53.050 -0.075 0.000 0.921 19 N CB 0.936 39.422 38.487 -0.001 0.000 1.195 19 N HN 0.435 nan 8.380 nan 0.000 0.492 20 L N 4.857 125.939 121.223 -0.236 0.000 2.296 20 L HA 0.672 5.013 4.340 0.001 0.000 0.286 20 L C -1.259 175.533 176.870 -0.131 0.000 1.023 20 L CA -0.274 54.364 54.840 -0.337 0.000 0.812 20 L CB 0.597 42.364 42.059 -0.486 0.000 1.223 20 L HN 0.494 nan 8.230 nan 0.000 0.421 21 I N 6.482 126.964 120.570 -0.147 0.000 2.418 21 I HA 0.394 4.565 4.170 0.001 0.000 0.287 21 I C -0.669 175.366 176.117 -0.138 0.000 1.008 21 I CA -0.460 60.782 61.300 -0.096 0.000 1.104 21 I CB 1.820 39.775 38.000 -0.076 0.000 1.264 21 I HN 0.529 nan 8.210 nan 0.000 0.438 22 I N 5.534 126.023 120.570 -0.135 0.000 2.330 22 I HA 0.158 4.328 4.170 0.001 0.000 0.289 22 I C 0.921 176.974 176.117 -0.107 0.000 1.001 22 I CA -0.119 61.072 61.300 -0.181 0.000 1.193 22 I CB 1.844 39.617 38.000 -0.378 0.000 1.345 22 I HN 0.621 nan 8.210 nan 0.000 0.461 23 E N 4.779 124.941 120.200 -0.064 0.000 2.190 23 E HA 0.002 4.353 4.350 0.001 0.000 0.191 23 E C 0.138 176.718 176.600 -0.033 0.000 0.978 23 E CA 0.517 56.889 56.400 -0.045 0.000 0.839 23 E CB 0.449 30.131 29.700 -0.030 0.000 0.787 23 E HN 0.634 nan 8.360 nan 0.000 0.473 24 S N -1.597 114.096 115.700 -0.012 0.000 2.552 24 S HA 0.600 5.071 4.470 0.001 0.000 0.272 24 S C -1.291 173.336 174.600 0.046 0.000 1.150 24 S CA -0.857 57.344 58.200 0.003 0.000 0.849 24 S CB 1.677 64.881 63.200 0.006 0.000 1.113 24 S HN -0.035 nan 8.310 nan 0.000 0.458 25 V N 1.821 121.760 119.914 0.042 0.000 2.577 25 V HA 0.722 4.843 4.120 0.001 0.000 0.303 25 V C 0.322 176.458 176.094 0.071 0.000 1.042 25 V CA -0.536 61.817 62.300 0.089 0.000 0.872 25 V CB 1.553 33.409 31.823 0.056 0.000 0.998 25 V HN 1.046 nan 8.190 nan 0.000 0.423 26 S N 2.454 118.205 115.700 0.086 0.000 2.669 26 S HA 0.238 4.709 4.470 0.001 0.000 0.270 26 S C 1.195 175.841 174.600 0.078 0.000 1.225 26 S CA 0.007 58.247 58.200 0.067 0.000 0.991 26 S CB 1.473 64.709 63.200 0.060 0.000 0.987 26 S HN 0.895 nan 8.310 nan 0.000 0.552 27 Q N 1.613 121.450 119.800 0.061 0.000 2.364 27 Q HA -0.099 4.242 4.340 0.001 0.000 0.207 27 Q C 0.898 176.940 176.000 0.071 0.000 0.970 27 Q CA 1.526 57.364 55.803 0.057 0.000 0.888 27 Q CB -0.557 28.206 28.738 0.040 0.000 0.951 27 Q HN 0.707 nan 8.270 nan 0.000 0.469 28 N N 0.065 118.819 118.700 0.090 0.000 2.336 28 N HA 0.091 4.832 4.740 0.001 0.000 0.189 28 N C 1.013 176.623 175.510 0.166 0.000 1.113 28 N CA 0.781 53.894 53.050 0.105 0.000 0.858 28 N CB 0.627 39.181 38.487 0.111 0.000 0.970 28 N HN 0.434 nan 8.380 nan 0.000 0.471 29 G N -0.028 108.882 108.800 0.183 0.000 2.195 29 G HA2 -0.324 3.637 3.960 0.001 0.000 0.246 29 G HA3 -0.324 3.637 3.960 0.001 0.000 0.246 29 G C -0.232 174.871 174.900 0.338 0.000 0.984 29 G CA 0.220 45.478 45.100 0.263 0.000 0.633 29 G HN 0.604 nan 8.290 nan 0.000 0.525 30 E N 0.321 120.665 120.200 0.240 0.000 2.373 30 E HA 0.540 4.891 4.350 0.001 0.000 0.267 30 E C 0.205 176.807 176.600 0.003 0.000 1.032 30 E CA -0.517 55.838 56.400 -0.075 0.000 0.889 30 E CB 0.138 29.757 29.700 -0.135 0.000 0.984 30 E HN 0.630 nan 8.360 nan 0.000 0.425 31 F N 0.636 120.489 119.950 -0.161 0.000 2.629 31 F HA 0.654 5.181 4.527 0.001 0.000 0.316 31 F C -0.662 175.043 175.800 -0.158 0.000 1.081 31 F CA -0.968 56.953 58.000 -0.131 0.000 0.954 31 F CB 1.733 40.662 39.000 -0.119 0.000 1.337 31 F HN 0.243 nan 8.300 nan 0.000 0.474 32 T N -0.138 114.501 114.554 0.141 0.000 2.906 32 T HA 0.867 5.218 4.350 0.001 0.000 0.295 32 T C -0.515 174.217 174.700 0.053 0.000 1.075 32 T CA 0.071 62.190 62.100 0.031 0.000 1.005 32 T CB 1.451 70.305 68.868 -0.022 0.000 1.136 32 T HN 1.706 nan 8.240 nan 0.000 0.498 33 G N 1.154 109.951 108.800 -0.006 0.000 2.364 33 G HA2 0.562 4.523 3.960 0.001 0.000 0.286 33 G HA3 0.562 4.523 3.960 0.001 0.000 0.286 33 G C -0.760 174.115 174.900 -0.041 0.000 1.241 33 G CA 0.109 45.185 45.100 -0.040 0.000 0.887 33 G HN 1.258 nan 8.290 nan 0.000 0.484 34 T N -2.878 111.649 114.554 -0.045 0.000 2.883 34 T HA 0.714 5.065 4.350 0.001 0.000 0.296 34 T C -1.731 172.997 174.700 0.048 0.000 1.117 34 T CA -0.674 61.436 62.100 0.015 0.000 1.006 34 T CB 2.447 71.345 68.868 0.050 0.000 1.191 34 T HN 1.111 nan 8.240 nan 0.000 0.508 35 Y N 0.741 121.035 120.300 -0.010 0.000 2.406 35 Y HA 0.656 5.207 4.550 0.001 0.000 0.340 35 Y C -1.845 174.209 175.900 0.256 0.000 0.975 35 Y CA -1.598 56.534 58.100 0.054 0.000 1.056 35 Y CB 1.937 40.360 38.460 -0.063 0.000 1.210 35 Y HN 0.844 nan 8.280 nan 0.000 0.448 36 F N 5.646 125.621 119.950 0.041 0.000 2.382 36 F HA 0.388 4.916 4.527 0.001 0.000 0.361 36 F C -0.204 175.731 175.800 0.224 0.000 1.109 36 F CA -0.441 57.673 58.000 0.190 0.000 1.031 36 F CB 1.003 40.037 39.000 0.058 0.000 1.234 36 F HN 0.420 nan 8.300 nan 0.000 0.445 37 T N 2.693 117.266 114.554 0.032 0.000 2.897 37 T HA 0.189 4.540 4.350 0.001 0.000 0.294 37 T C 1.154 175.824 174.700 -0.051 0.000 1.004 37 T CA 0.204 62.423 62.100 0.198 0.000 1.106 37 T CB 0.969 69.995 68.868 0.263 0.000 0.949 37 T HN 0.746 nan 8.240 nan 0.000 0.520 38 S N 2.893 118.671 115.700 0.130 0.000 2.528 38 S HA 0.191 4.662 4.470 0.001 0.000 0.219 38 S C 0.600 175.218 174.600 0.031 0.000 0.985 38 S CA 0.168 58.442 58.200 0.123 0.000 0.914 38 S CB -0.443 62.845 63.200 0.145 0.000 0.776 38 S HN 0.816 nan 8.310 nan 0.000 0.526 39 V N -1.737 118.173 119.914 -0.006 0.000 2.876 39 V HA 0.928 5.049 4.120 0.001 0.000 0.312 39 V C -0.662 175.354 176.094 -0.130 0.000 1.085 39 V CA -0.454 61.816 62.300 -0.049 0.000 0.945 39 V CB 1.551 33.365 31.823 -0.014 0.000 1.017 39 V HN 0.246 nan 8.190 nan 0.000 0.428 40 S N 2.099 117.723 115.700 -0.128 0.000 2.570 40 S HA 0.621 5.092 4.470 0.001 0.000 0.270 40 S C 0.258 174.793 174.600 -0.108 0.000 1.149 40 S CA -0.668 57.440 58.200 -0.153 0.000 0.837 40 S CB 1.933 65.068 63.200 -0.108 0.000 1.124 40 S HN 0.851 nan 8.310 nan 0.000 0.465 41 L N 1.418 122.567 121.223 -0.123 0.000 2.072 41 L HA 0.122 4.463 4.340 0.001 0.000 0.205 41 L C 1.839 178.680 176.870 -0.050 0.000 1.079 41 L CA 0.953 55.744 54.840 -0.083 0.000 0.752 41 L CB -0.525 41.475 42.059 -0.098 0.000 0.906 41 L HN 0.710 nan 8.230 nan 0.000 0.436 42 T N 0.324 114.861 114.554 -0.029 0.000 2.813 42 T HA 0.001 4.352 4.350 0.001 0.000 0.297 42 T C 1.143 175.841 174.700 -0.004 0.000 1.036 42 T CA -0.311 61.792 62.100 0.006 0.000 1.044 42 T CB 0.533 69.445 68.868 0.073 0.000 0.993 42 T HN 0.349 nan 8.240 nan 0.000 0.535 43 N N 1.308 120.007 118.700 -0.000 0.000 2.353 43 N HA 0.048 4.789 4.740 0.001 0.000 0.185 43 N C 0.317 175.819 175.510 -0.014 0.000 1.098 43 N CA -0.235 52.808 53.050 -0.013 0.000 0.872 43 N CB -0.052 38.430 38.487 -0.007 0.000 0.970 43 N HN 0.254 nan 8.380 nan 0.000 0.467 44 S N 0.757 116.465 115.700 0.013 0.000 2.584 44 S HA 0.108 4.579 4.470 0.001 0.000 0.270 44 S C 0.177 174.730 174.600 -0.078 0.000 1.346 44 S CA -0.202 58.010 58.200 0.020 0.000 1.018 44 S CB 0.542 63.813 63.200 0.118 0.000 0.899 44 S HN 0.234 nan 8.310 nan 0.000 0.542 45 T N 2.948 117.453 114.554 -0.081 0.000 2.829 45 T HA 0.128 4.479 4.350 0.001 0.000 0.293 45 T C 0.531 175.000 174.700 -0.386 0.000 0.970 45 T CA 0.127 62.137 62.100 -0.150 0.000 1.168 45 T CB -0.428 68.407 68.868 -0.056 0.000 0.911 45 T HN 0.325 nan 8.240 nan 0.000 0.535 46 I N 4.359 124.575 120.570 -0.590 0.000 2.648 46 I HA 0.181 4.352 4.170 0.001 0.000 0.284 46 I C 1.046 176.862 176.117 -0.500 0.000 1.153 46 I CA 0.288 60.908 61.300 -1.134 0.000 1.426 46 I CB 0.346 37.752 38.000 -0.991 0.000 1.381 46 I HN 0.428 nan 8.210 nan 0.000 0.571 47 R N 5.878 126.164 120.500 -0.357 0.000 2.807 47 R HA 0.579 4.919 4.340 0.001 0.000 0.276 47 R C -0.803 175.674 176.300 0.296 0.000 0.979 47 R CA -1.198 54.994 56.100 0.153 0.000 0.928 47 R CB 1.877 32.309 30.300 0.220 0.000 1.191 47 R HN 0.463 nan 8.270 nan 0.000 0.471 48 I N 1.597 122.430 120.570 0.439 0.000 2.845 48 I HA -0.102 4.069 4.170 0.001 0.000 0.296 48 I C 0.100 176.398 176.117 0.303 0.000 1.216 48 I CA 1.118 62.672 61.300 0.423 0.000 1.438 48 I CB 0.346 38.535 38.000 0.315 0.000 1.342 48 I HN 0.482 nan 8.210 nan 0.000 0.577 49 S N 7.107 122.976 115.700 0.282 0.000 2.542 49 S HA 0.530 5.000 4.470 0.001 0.000 0.293 49 S C -2.418 172.213 174.600 0.051 0.000 1.089 49 S CA -1.141 57.151 58.200 0.154 0.000 0.961 49 S CB 2.185 65.486 63.200 0.168 0.000 1.062 49 S HN 0.447 nan 8.310 nan 0.000 0.483 50 P HA 0.529 nan 4.420 nan 0.000 0.276 50 P C -1.325 175.955 177.300 -0.034 0.000 1.244 50 P CA -0.628 62.469 63.100 -0.006 0.000 0.801 50 P CB 0.540 32.244 31.700 0.007 0.000 1.006 51 L N -1.246 119.956 121.223 -0.034 0.000 2.415 51 L HA 0.939 5.280 4.340 0.001 0.000 0.256 51 L C -0.664 176.167 176.870 -0.065 0.000 1.010 51 L CA -0.629 54.191 54.840 -0.033 0.000 0.826 51 L CB 1.747 43.776 42.059 -0.050 0.000 1.405 51 L HN 0.501 nan 8.230 nan 0.000 0.410 52 T N -1.554 112.945 114.554 -0.092 0.000 2.916 52 T HA 0.981 5.332 4.350 0.001 0.000 0.305 52 T C -0.232 174.234 174.700 -0.390 0.000 1.119 52 T CA -0.102 61.848 62.100 -0.251 0.000 1.008 52 T CB 1.565 70.300 68.868 -0.221 0.000 1.129 52 T HN 1.439 nan 8.240 nan 0.000 0.480 53 G N 0.356 108.624 108.800 -0.887 0.000 2.490 53 G HA2 0.596 4.557 3.960 0.001 0.000 0.308 53 G HA3 0.596 4.557 3.960 0.001 0.000 0.308 53 G C -2.502 171.582 174.900 -1.361 0.000 1.286 53 G CA -0.897 43.615 45.100 -0.979 0.000 0.825 53 G HN 0.701 nan 8.290 nan 0.000 0.479 54 Y N -0.072 119.885 120.300 -0.571 0.000 2.534 54 Y HA 0.576 5.127 4.550 0.001 0.000 0.345 54 Y C 0.054 176.176 175.900 0.370 0.000 1.031 54 Y CA -0.825 57.214 58.100 -0.102 0.000 1.022 54 Y CB 2.501 40.955 38.460 -0.010 0.000 1.292 54 Y HN 0.791 nan 8.280 nan 0.000 0.459 55 Q N 1.445 121.631 119.800 0.642 0.000 2.348 55 Q HA 0.613 4.954 4.340 0.001 0.000 0.271 55 Q C -1.270 174.904 176.000 0.289 0.000 1.067 55 Q CA -1.476 54.620 55.803 0.487 0.000 0.839 55 Q CB 2.117 31.077 28.738 0.371 0.000 1.354 55 Q HN 0.264 nan 8.270 nan 0.000 0.447 56 K N 1.786 122.309 120.400 0.204 0.000 2.295 56 K HA 0.218 4.539 4.320 0.001 0.000 0.270 56 K C -0.152 176.512 176.600 0.106 0.000 1.011 56 K CA -0.118 56.241 56.287 0.119 0.000 0.953 56 K CB 0.554 33.100 32.500 0.076 0.000 0.956 56 K HN 0.676 nan 8.250 nan 0.000 0.477 57 L N 2.734 124.004 121.223 0.079 0.000 3.029 57 L HA 0.083 4.424 4.340 0.001 0.000 0.231 57 L C 0.559 177.455 176.870 0.043 0.000 1.327 57 L CA -0.309 54.569 54.840 0.062 0.000 1.166 57 L CB -0.263 41.833 42.059 0.060 0.000 1.532 57 L HN 0.704 nan 8.230 nan 0.000 0.473 58 T N -4.665 109.913 114.554 0.040 0.000 2.927 58 T HA 0.360 4.711 4.350 0.001 0.000 0.286 58 T C -0.152 174.562 174.700 0.023 0.000 1.040 58 T CA -0.845 61.273 62.100 0.029 0.000 1.010 58 T CB 2.000 70.883 68.868 0.025 0.000 1.177 58 T HN 0.164 nan 8.240 nan 0.000 0.546 59 E N 0.532 120.745 120.200 0.022 0.000 2.413 59 E HA 0.083 4.434 4.350 0.001 0.000 0.263 59 E C -0.524 176.075 176.600 -0.003 0.000 1.015 59 E CA -0.118 56.294 56.400 0.020 0.000 0.916 59 E CB 0.113 29.832 29.700 0.032 0.000 0.947 59 E HN 0.639 nan 8.360 nan 0.000 0.440 60 K N 1.885 122.270 120.400 -0.026 0.000 3.689 60 K HA -0.133 4.188 4.320 0.001 0.000 0.276 60 K C -2.375 174.135 176.600 -0.150 0.000 0.932 60 K CA 0.312 56.517 56.287 -0.136 0.000 0.758 60 K CB -1.210 31.200 32.500 -0.150 0.000 1.500 60 K HN 0.472 nan 8.250 nan 0.000 0.448 61 P HA -0.032 nan 4.420 nan 0.000 0.271 61 P C 0.224 177.554 177.300 0.050 0.000 1.216 61 P CA 0.087 63.200 63.100 0.022 0.000 0.771 61 P CB 0.857 32.603 31.700 0.077 0.000 0.864 62 T N 0.949 115.519 114.554 0.026 0.000 2.849 62 T HA 0.666 5.017 4.350 0.001 0.000 0.284 62 T C 0.018 174.806 174.700 0.147 0.000 1.004 62 T CA -0.279 61.796 62.100 -0.042 0.000 1.021 62 T CB 0.182 69.008 68.868 -0.069 0.000 1.013 62 T HN 0.466 nan 8.240 nan 0.000 0.527 63 F N -2.571 117.449 119.950 0.117 0.000 2.741 63 F HA 0.804 5.332 4.527 0.001 0.000 0.311 63 F C -0.519 175.434 175.800 0.255 0.000 1.149 63 F CA -1.215 56.931 58.000 0.243 0.000 0.930 63 F CB 1.084 40.258 39.000 0.289 0.000 1.312 63 F HN 0.976 nan 8.300 nan 0.000 0.450 64 G N 0.402 109.543 108.800 0.568 0.000 2.704 64 G HA2 0.765 4.726 3.960 0.001 0.000 0.293 64 G HA3 0.765 4.726 3.960 0.001 0.000 0.293 64 G C -2.177 173.003 174.900 0.465 0.000 1.421 64 G CA -0.818 44.511 45.100 0.382 0.000 0.870 64 G HN 1.361 nan 8.290 nan 0.000 0.492 65 F N -1.527 118.589 119.950 0.276 0.000 2.713 65 F HA 0.839 5.367 4.527 0.001 0.000 0.311 65 F C -0.697 175.192 175.800 0.147 0.000 1.141 65 F CA -1.231 56.827 58.000 0.095 0.000 0.939 65 F CB 1.424 40.486 39.000 0.103 0.000 1.325 65 F HN 0.483 nan 8.300 nan 0.000 0.453 66 T N 1.777 116.481 114.554 0.249 0.000 2.829 66 T HA 0.651 5.002 4.350 0.001 0.000 0.280 66 T C -1.085 173.699 174.700 0.141 0.000 0.999 66 T CA -0.680 61.500 62.100 0.134 0.000 0.983 66 T CB 1.917 70.793 68.868 0.013 0.000 0.968 66 T HN 0.592 nan 8.240 nan 0.000 0.446 67 V N 3.241 123.163 119.914 0.013 0.000 2.398 67 V HA 0.281 4.402 4.120 0.001 0.000 0.286 67 V C -0.324 175.488 176.094 -0.469 0.000 1.026 67 V CA -0.765 61.346 62.300 -0.314 0.000 0.868 67 V CB 1.094 32.474 31.823 -0.739 0.000 0.982 67 V HN 0.841 nan 8.190 nan 0.000 0.443 68 H N 4.730 123.549 119.070 -0.418 0.000 2.821 68 H HA 0.290 4.847 4.556 0.001 0.000 0.262 68 H C -0.619 174.546 175.328 -0.272 0.000 1.402 68 H CA -1.698 54.178 56.048 -0.287 0.000 1.293 68 H CB -0.134 29.544 29.762 -0.140 0.000 1.533 68 H HN 0.616 nan 8.280 nan 0.000 0.528 69 W N 3.496 124.759 121.300 -0.062 0.000 2.295 69 W HA 0.186 4.847 4.660 0.002 0.000 0.335 69 W C 1.169 177.434 176.519 -0.423 0.000 1.351 69 W CA 0.032 57.168 57.345 -0.349 0.000 1.273 69 W CB 0.648 29.713 29.460 -0.659 0.000 1.214 69 W HN 0.716 nan 8.180 nan 0.000 0.563 70 A N 3.671 126.462 122.820 -0.048 0.000 2.208 70 A HA 0.010 4.331 4.320 0.001 0.000 0.209 70 A C 1.008 178.637 177.584 0.075 0.000 1.161 70 A CA 0.617 52.648 52.037 -0.011 0.000 0.782 70 A CB -0.738 18.339 19.000 0.129 0.000 0.816 70 A HN 0.755 nan 8.150 nan 0.000 0.477 71 F N -1.799 118.206 119.950 0.092 0.000 2.781 71 F HA 0.452 4.980 4.527 0.001 0.000 0.322 71 F C 0.237 176.054 175.800 0.029 0.000 1.108 71 F CA -0.136 57.891 58.000 0.045 0.000 1.179 71 F CB -0.255 38.759 39.000 0.024 0.000 1.072 71 F HN 0.110 nan 8.300 nan 0.000 0.545 72 S N -1.137 114.395 115.700 -0.281 0.000 2.625 72 S HA 0.351 4.821 4.470 0.001 0.000 0.271 72 S C -0.719 173.833 174.600 -0.081 0.000 1.161 72 S CA -0.696 57.405 58.200 -0.166 0.000 0.820 72 S CB 1.457 64.486 63.200 -0.285 0.000 1.137 72 S HN 0.015 nan 8.310 nan 0.000 0.470 73 D N 1.368 121.749 120.400 -0.033 0.000 2.325 73 D HA 0.281 4.921 4.640 0.001 0.000 0.225 73 D C 0.121 176.441 176.300 0.034 0.000 1.096 73 D CA 0.233 54.241 54.000 0.013 0.000 0.844 73 D CB 0.192 40.998 40.800 0.009 0.000 0.925 73 D HN 0.402 nan 8.370 nan 0.000 0.513 74 S N 0.250 115.972 115.700 0.036 0.000 2.652 74 S HA 0.441 4.912 4.470 0.001 0.000 0.270 74 S C 0.281 175.057 174.600 0.294 0.000 1.243 74 S CA -0.449 57.812 58.200 0.102 0.000 0.999 74 S CB 1.559 64.755 63.200 -0.006 0.000 0.973 74 S HN 0.031 nan 8.310 nan 0.000 0.544 75 I N 1.348 122.063 120.570 0.242 0.000 2.686 75 I HA 0.407 4.578 4.170 0.001 0.000 0.295 75 I C -0.466 175.760 176.117 0.182 0.000 1.114 75 I CA -0.329 61.071 61.300 0.167 0.000 1.038 75 I CB 2.135 40.155 38.000 0.033 0.000 1.238 75 I HN 0.529 nan 8.210 nan 0.000 0.420 76 T N 4.584 119.198 114.554 0.099 0.000 2.876 76 T HA 0.644 4.995 4.350 0.001 0.000 0.289 76 T C -0.423 174.204 174.700 -0.121 0.000 1.014 76 T CA -0.591 61.479 62.100 -0.051 0.000 0.986 76 T CB 2.469 71.243 68.868 -0.158 0.000 1.021 76 T HN 0.435 nan 8.240 nan 0.000 0.458 77 V N -0.217 119.586 119.914 -0.186 0.000 2.628 77 V HA 0.771 4.892 4.120 0.001 0.000 0.306 77 V C -1.152 174.838 176.094 -0.174 0.000 1.045 77 V CA -0.971 61.277 62.300 -0.085 0.000 0.905 77 V CB 1.967 33.764 31.823 -0.044 0.000 0.997 77 V HN 0.879 nan 8.190 nan 0.000 0.436 78 W N 1.211 122.265 121.300 -0.411 0.000 2.761 78 W HA 0.705 5.366 4.660 0.001 0.000 0.340 78 W C -0.407 175.952 176.519 -0.266 0.000 1.072 78 W CA -0.459 56.694 57.345 -0.320 0.000 1.215 78 W CB 2.610 31.692 29.460 -0.629 0.000 1.420 78 W HN 0.782 nan 8.180 nan 0.000 0.519 79 T N 0.519 115.132 114.554 0.097 0.000 2.916 79 T HA 0.770 5.121 4.350 0.001 0.000 0.305 79 T C -0.393 174.181 174.700 -0.210 0.000 1.119 79 T CA -0.042 62.012 62.100 -0.077 0.000 1.008 79 T CB 1.728 70.555 68.868 -0.070 0.000 1.129 79 T HN 0.734 nan 8.240 nan 0.000 0.480 80 G N 1.700 110.061 108.800 -0.731 0.000 2.490 80 G HA2 0.584 4.545 3.960 0.001 0.000 0.308 80 G HA3 0.584 4.545 3.960 0.001 0.000 0.308 80 G C -1.984 172.387 174.900 -0.881 0.000 1.286 80 G CA -0.518 44.202 45.100 -0.633 0.000 0.825 80 G HN 0.790 nan 8.290 nan 0.000 0.479 81 Q N -1.333 118.268 119.800 -0.331 0.000 2.345 81 Q HA 0.517 4.857 4.340 0.001 0.000 0.275 81 Q C -1.424 174.546 176.000 -0.050 0.000 1.063 81 Q CA -0.703 54.969 55.803 -0.219 0.000 0.819 81 Q CB 2.680 31.254 28.738 -0.273 0.000 1.356 81 Q HN 0.803 nan 8.270 nan 0.000 0.418 82 C N 4.149 123.389 119.300 -0.101 0.000 2.369 82 C HA 0.762 5.223 4.460 0.001 0.000 0.358 82 C C -1.043 173.707 174.990 -0.399 0.000 1.274 82 C CA -0.210 58.743 59.018 -0.109 0.000 1.935 82 C CB -0.815 26.907 27.740 -0.029 0.000 2.431 82 C HN 0.719 nan 8.230 nan 0.000 0.545 83 F N 3.861 123.874 119.950 0.106 0.000 2.631 83 F HA 0.647 5.175 4.527 0.001 0.000 0.328 83 F C -0.104 175.753 175.800 0.094 0.000 1.067 83 F CA -0.934 57.129 58.000 0.105 0.000 0.969 83 F CB 1.056 40.135 39.000 0.132 0.000 1.332 83 F HN 0.243 nan 8.300 nan 0.000 0.490 84 L N 2.350 123.754 121.223 0.302 0.000 2.289 84 L HA 0.365 4.706 4.340 0.001 0.000 0.285 84 L C -0.141 176.837 176.870 0.181 0.000 1.049 84 L CA -0.906 54.053 54.840 0.199 0.000 0.804 84 L CB 1.014 43.159 42.059 0.144 0.000 1.195 84 L HN 0.682 nan 8.230 nan 0.000 0.428 85 N N 2.049 120.835 118.700 0.144 0.000 2.328 85 N HA 0.025 4.766 4.740 0.001 0.000 0.277 85 N C 0.670 176.230 175.510 0.083 0.000 1.286 85 N CA -0.337 52.779 53.050 0.111 0.000 0.949 85 N CB 0.324 38.873 38.487 0.104 0.000 1.136 85 N HN 0.464 nan 8.380 nan 0.000 0.550 86 E N 0.157 120.396 120.200 0.065 0.000 2.070 86 E HA -0.216 4.135 4.350 0.001 0.000 0.197 86 E C 1.038 177.666 176.600 0.048 0.000 1.004 86 E CA 1.577 58.007 56.400 0.050 0.000 0.805 86 E CB -0.284 29.441 29.700 0.041 0.000 0.744 86 E HN 0.653 nan 8.360 nan 0.000 0.451 87 K N -0.355 120.074 120.400 0.049 0.000 2.487 87 K HA 0.113 4.433 4.320 0.001 0.000 0.192 87 K C 1.130 177.756 176.600 0.043 0.000 1.027 87 K CA 0.573 56.884 56.287 0.041 0.000 1.054 87 K CB 0.403 32.926 32.500 0.038 0.000 0.824 87 K HN 0.251 nan 8.250 nan 0.000 0.510 88 G N 2.162 110.995 108.800 0.056 0.000 2.136 88 G HA2 -0.275 3.686 3.960 0.001 0.000 0.242 88 G HA3 -0.275 3.686 3.960 0.001 0.000 0.242 88 G C -0.477 174.460 174.900 0.061 0.000 0.989 88 G CA -0.032 45.103 45.100 0.058 0.000 0.682 88 G HN 0.428 nan 8.290 nan 0.000 0.522 89 E N 0.545 120.786 120.200 0.069 0.000 2.313 89 E HA 0.465 4.816 4.350 0.001 0.000 0.272 89 E C 0.166 176.837 176.600 0.118 0.000 1.038 89 E CA -0.526 55.918 56.400 0.073 0.000 0.863 89 E CB 0.884 30.623 29.700 0.064 0.000 1.060 89 E HN 0.551 nan 8.360 nan 0.000 0.402 90 E N 2.399 122.684 120.200 0.142 0.000 2.338 90 E HA 0.280 4.631 4.350 0.001 0.000 0.272 90 E C -0.214 176.579 176.600 0.322 0.000 1.029 90 E CA -0.054 56.492 56.400 0.243 0.000 0.872 90 E CB 0.532 30.432 29.700 0.335 0.000 1.015 90 E HN 0.355 nan 8.360 nan 0.000 0.417 91 I N -0.611 120.111 120.570 0.254 0.000 2.656 91 I HA 0.412 4.583 4.170 0.001 0.000 0.292 91 I C -1.199 174.951 176.117 0.055 0.000 1.144 91 I CA -1.184 60.218 61.300 0.169 0.000 1.038 91 I CB 1.312 39.330 38.000 0.030 0.000 1.244 91 I HN 0.311 nan 8.210 nan 0.000 0.420 92 L N 5.152 126.392 121.223 0.028 0.000 2.280 92 L HA 0.493 4.833 4.340 0.001 0.000 0.287 92 L C -0.510 176.505 176.870 0.241 0.000 1.023 92 L CA -0.638 54.262 54.840 0.099 0.000 0.819 92 L CB 0.722 42.734 42.059 -0.078 0.000 1.212 92 L HN 0.550 nan 8.230 nan 0.000 0.420 93 H N 2.426 121.737 119.070 0.401 0.000 2.604 93 H HA 0.371 4.928 4.556 0.001 0.000 0.306 93 H C 0.124 175.646 175.328 0.323 0.000 1.075 93 H CA -0.136 56.124 56.048 0.352 0.000 1.357 93 H CB 1.493 31.450 29.762 0.325 0.000 1.426 93 H HN 0.615 nan 8.280 nan 0.000 0.470 94 T N 1.099 115.958 114.554 0.508 0.000 2.906 94 T HA 0.606 4.956 4.350 0.001 0.000 0.295 94 T C -0.151 174.761 174.700 0.352 0.000 1.061 94 T CA -1.070 61.310 62.100 0.466 0.000 1.000 94 T CB 1.907 71.263 68.868 0.813 0.000 1.103 94 T HN 0.221 nan 8.240 nan 0.000 0.486 95 M N 2.393 122.125 119.600 0.219 0.000 2.602 95 M HA 0.596 5.077 4.480 0.001 0.000 0.312 95 M C -1.024 175.293 176.300 0.028 0.000 1.181 95 M CA -0.890 54.420 55.300 0.017 0.000 0.910 95 M CB 2.147 34.703 32.600 -0.075 0.000 1.723 95 M HN 0.929 nan 8.290 nan 0.000 0.459 96 W N 2.060 123.251 121.300 -0.182 0.000 3.031 96 W HA 0.788 5.448 4.660 0.001 0.000 0.337 96 W C -2.467 173.855 176.519 -0.328 0.000 1.187 96 W CA -0.952 56.122 57.345 -0.453 0.000 1.166 96 W CB 1.000 29.822 29.460 -1.064 0.000 1.437 96 W HN 0.502 nan 8.180 nan 0.000 0.551 97 L N 3.421 124.662 121.223 0.031 0.000 2.362 97 L HA 0.438 4.779 4.340 0.001 0.000 0.275 97 L C -0.821 176.120 176.870 0.119 0.000 0.998 97 L CA -1.062 53.817 54.840 0.065 0.000 0.820 97 L CB 1.944 43.987 42.059 -0.026 0.000 1.270 97 L HN 0.307 nan 8.230 nan 0.000 0.415 98 L N 4.068 125.425 121.223 0.223 0.000 2.276 98 L HA 0.534 4.875 4.340 0.001 0.000 0.286 98 L C -0.314 176.591 176.870 0.059 0.000 1.024 98 L CA -0.342 54.559 54.840 0.102 0.000 0.826 98 L CB 1.134 43.243 42.059 0.084 0.000 1.211 98 L HN 0.507 nan 8.230 nan 0.000 0.422 99 R N 3.239 123.762 120.500 0.038 0.000 2.221 99 R HA 0.601 4.942 4.340 0.001 0.000 0.327 99 R C -0.753 175.550 176.300 0.005 0.000 1.033 99 R CA 0.081 56.189 56.100 0.014 0.000 0.887 99 R CB 0.821 31.127 30.300 0.010 0.000 1.057 99 R HN 0.777 nan 8.270 nan 0.000 0.455 100 S N 1.837 117.522 115.700 -0.024 0.000 2.617 100 S HA 0.265 4.736 4.470 0.001 0.000 0.283 100 S C -0.663 173.914 174.600 -0.039 0.000 1.189 100 S CA -0.622 57.554 58.200 -0.040 0.000 1.036 100 S CB 1.524 64.686 63.200 -0.064 0.000 1.014 100 S HN 0.646 nan 8.310 nan 0.000 0.522 101 S N 2.685 118.365 115.700 -0.033 0.000 2.430 101 S HA 0.165 4.636 4.470 0.001 0.000 0.282 101 S C -0.346 174.228 174.600 -0.042 0.000 1.186 101 S CA -0.661 57.522 58.200 -0.029 0.000 1.060 101 S CB -0.088 63.103 63.200 -0.015 0.000 0.966 101 S HN 0.505 nan 8.310 nan 0.000 0.501 102 Q N 3.476 123.247 119.800 -0.048 0.000 2.227 102 Q HA 0.298 4.639 4.340 0.001 0.000 0.245 102 Q C 1.059 177.039 176.000 -0.034 0.000 0.926 102 Q CA -0.352 55.417 55.803 -0.057 0.000 0.895 102 Q CB 0.864 29.555 28.738 -0.079 0.000 1.230 102 Q HN 0.757 nan 8.270 nan 0.000 0.450 103 E N 0.845 121.026 120.200 -0.032 0.000 2.152 103 E HA -0.079 4.272 4.350 0.001 0.000 0.192 103 E C -0.066 176.530 176.600 -0.007 0.000 0.983 103 E CA 0.936 57.327 56.400 -0.016 0.000 0.818 103 E CB 0.343 30.036 29.700 -0.013 0.000 0.758 103 E HN 0.447 nan 8.360 nan 0.000 0.467 104 K N -0.502 119.895 120.400 -0.005 0.000 2.536 104 K HA 0.288 4.609 4.320 0.001 0.000 0.269 104 K C 0.171 176.780 176.600 0.016 0.000 0.965 104 K CA -0.659 55.633 56.287 0.009 0.000 0.860 104 K CB 1.678 34.188 32.500 0.018 0.000 1.423 104 K HN -0.250 nan 8.250 nan 0.000 0.438 105 E N 1.050 121.264 120.200 0.024 0.000 2.097 105 E HA -0.279 4.072 4.350 0.001 0.000 0.196 105 E C 1.685 178.325 176.600 0.066 0.000 1.000 105 E CA 2.204 58.625 56.400 0.036 0.000 0.804 105 E CB 0.120 29.839 29.700 0.032 0.000 0.740 105 E HN 0.688 nan 8.360 nan 0.000 0.454 106 Q N -0.176 119.670 119.800 0.077 0.000 2.364 106 Q HA -0.160 4.181 4.340 0.001 0.000 0.209 106 Q C 0.512 176.646 176.000 0.223 0.000 0.977 106 Q CA 1.428 57.309 55.803 0.130 0.000 0.885 106 Q CB 0.103 28.903 28.738 0.103 0.000 0.941 106 Q HN 0.151 nan 8.270 nan 0.000 0.464 107 D N 0.276 120.743 120.400 0.112 0.000 2.363 107 D HA 0.006 4.647 4.640 0.001 0.000 0.214 107 D C 0.835 177.045 176.300 -0.150 0.000 1.093 107 D CA 0.032 54.021 54.000 -0.018 0.000 0.837 107 D CB 0.025 40.772 40.800 -0.088 0.000 0.948 107 D HN 0.345 nan 8.370 nan 0.000 0.507 108 N N 1.181 119.894 118.700 0.021 0.000 2.149 108 N HA -0.180 4.561 4.740 0.001 0.000 0.188 108 N C 1.879 177.378 175.510 -0.018 0.000 1.019 108 N CA 1.365 54.416 53.050 0.001 0.000 0.857 108 N CB -0.212 38.312 38.487 0.062 0.000 0.997 108 N HN 0.359 nan 8.380 nan 0.000 0.426 109 W N -0.873 120.424 121.300 -0.006 0.000 2.364 109 W HA -0.033 4.628 4.660 0.001 0.000 0.281 109 W C 1.202 177.717 176.519 -0.007 0.000 1.219 109 W CA 1.092 58.432 57.345 -0.008 0.000 1.220 109 W CB -1.400 28.055 29.460 -0.008 0.000 1.127 109 W HN 0.074 nan 8.180 nan 0.000 0.556 110 T N 0.754 114.760 114.554 -0.914 0.000 3.107 110 T HA 0.251 4.602 4.350 0.001 0.000 0.249 110 T C 1.700 176.170 174.700 -0.384 0.000 1.096 110 T CA 0.906 62.480 62.100 -0.877 0.000 1.012 110 T CB -0.625 67.478 68.868 -1.274 0.000 0.977 110 T HN 0.228 nan 8.240 nan 0.000 0.527 111 G N 0.322 108.976 108.800 -0.244 0.000 2.985 111 G HA2 0.185 4.146 3.960 0.001 0.000 0.209 111 G HA3 0.185 4.146 3.960 0.001 0.000 0.209 111 G C 0.277 175.131 174.900 -0.075 0.000 1.165 111 G CA 0.051 45.066 45.100 -0.141 0.000 0.776 111 G HN 0.495 nan 8.290 nan 0.000 0.541 112 T N 0.712 115.231 114.554 -0.058 0.000 2.890 112 T HA 0.498 4.848 4.350 0.001 0.000 0.295 112 T C -0.246 174.449 174.700 -0.009 0.000 0.993 112 T CA -0.589 61.499 62.100 -0.019 0.000 0.979 112 T CB 2.100 70.960 68.868 -0.013 0.000 0.967 112 T HN 0.103 nan 8.240 nan 0.000 0.441 113 R N 1.308 121.828 120.500 0.033 0.000 2.536 113 R HA 0.820 5.161 4.340 0.001 0.000 0.279 113 R C -0.787 175.508 176.300 -0.008 0.000 1.001 113 R CA -0.811 55.322 56.100 0.055 0.000 1.027 113 R CB 1.828 32.233 30.300 0.175 0.000 1.096 113 R HN 0.386 nan 8.270 nan 0.000 0.502 114 V N 0.686 120.460 119.914 -0.232 0.000 2.962 114 V HA 0.920 5.041 4.120 0.001 0.000 0.313 114 V C -0.545 174.859 176.094 -1.150 0.000 1.099 114 V CA -0.152 61.788 62.300 -0.599 0.000 0.971 114 V CB 2.035 33.644 31.823 -0.357 0.000 1.028 114 V HN 0.942 nan 8.190 nan 0.000 0.430 115 G N 2.812 110.500 108.800 -1.853 0.000 2.548 115 G HA2 0.837 4.798 3.960 0.001 0.000 0.301 115 G HA3 0.837 4.798 3.960 0.001 0.000 0.301 115 G C -1.475 172.692 174.900 -1.220 0.000 1.349 115 G CA -0.111 44.046 45.100 -1.571 0.000 0.792 115 G HN 1.485 nan 8.290 nan 0.000 0.481 116 A N -0.422 122.151 122.820 -0.413 0.000 2.401 116 A HA 0.897 5.217 4.320 0.001 0.000 0.310 116 A C -0.683 177.089 177.584 0.313 0.000 1.075 116 A CA -0.703 51.315 52.037 -0.031 0.000 0.746 116 A CB 1.742 20.736 19.000 -0.010 0.000 1.277 116 A HN 0.743 nan 8.150 nan 0.000 0.425 117 N N -0.672 118.296 118.700 0.446 0.000 2.396 117 N HA 0.643 5.384 4.740 0.001 0.000 0.275 117 N C -1.017 174.669 175.510 0.293 0.000 1.218 117 N CA -0.396 52.851 53.050 0.328 0.000 0.812 117 N CB 2.267 40.921 38.487 0.278 0.000 1.592 117 N HN 0.745 nan 8.380 nan 0.000 0.480 118 T N -0.994 113.650 114.554 0.150 0.000 2.794 118 T HA 0.640 4.991 4.350 0.001 0.000 0.280 118 T C -0.909 173.798 174.700 0.011 0.000 0.987 118 T CA -0.435 61.783 62.100 0.197 0.000 0.993 118 T CB 0.108 69.115 68.868 0.231 0.000 0.939 118 T HN 0.195 nan 8.240 nan 0.000 0.449 119 F N 2.138 122.195 119.950 0.179 0.000 2.450 119 F HA 0.639 5.167 4.527 0.001 0.000 0.332 119 F C 1.195 177.161 175.800 0.276 0.000 1.093 119 F CA -0.567 57.553 58.000 0.199 0.000 1.003 119 F CB 2.421 41.481 39.000 0.101 0.000 1.151 119 F HN 0.934 nan 8.300 nan 0.000 0.474 120 T N -0.412 114.441 114.554 0.499 0.000 2.888 120 T HA 0.603 4.954 4.350 0.001 0.000 0.288 120 T C -0.197 174.701 174.700 0.331 0.000 1.063 120 T CA -1.337 61.016 62.100 0.422 0.000 1.010 120 T CB 1.473 70.467 68.868 0.211 0.000 1.214 120 T HN 0.273 nan 8.240 nan 0.000 0.533 121 R N 0.227 120.757 120.500 0.050 0.000 2.679 121 R HA 0.386 4.727 4.340 0.001 0.000 0.269 121 R C -0.357 175.893 176.300 -0.082 0.000 1.076 121 R CA -0.914 55.065 56.100 -0.201 0.000 1.160 121 R CB -0.269 29.849 30.300 -0.302 0.000 1.054 121 R HN 0.489 nan 8.270 nan 0.000 0.507 122 L N 0.777 121.925 121.223 -0.124 0.000 2.410 122 L HA 0.063 4.403 4.340 0.001 0.000 0.273 122 L C 1.302 178.135 176.870 -0.062 0.000 1.152 122 L CA 0.668 55.466 54.840 -0.070 0.000 0.855 122 L CB 0.355 42.363 42.059 -0.085 0.000 1.129 122 L HN 0.610 nan 8.230 nan 0.000 0.463 123 S N 0.000 115.681 115.700 -0.032 0.000 2.498 123 S HA 0.000 4.471 4.470 0.001 0.000 0.327 123 S CA 0.000 58.184 58.200 -0.026 0.000 1.107 123 S CB 0.000 63.196 63.200 -0.008 0.000 0.593 123 S HN 0.000 nan 8.310 nan 0.000 0.517