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 3m6s_1_F DATA FIRST_RESID 2 DATA SEQUENCE LFGAIAGFIE GGWTGMVDGW YGYHHQNEQG SGYAADLKST QNAIDEITNK DATA SEQUENCE VNSVIEKMNT QFTAVGKEFN HLEKRIENLN KKIDDGFLDI WTYNAELLVL DATA SEQUENCE LENERTLDYH DSNVKNLYEK VRSQLKNNAK EIGNGCFEFY HKcDNTcMES DATA SEQUENCE VKNGTYDYPK YSEEAKLNRE E 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 2 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.704 176.870 -0.276 0.000 1.165 2 L CA 0.000 54.784 54.840 -0.094 0.000 0.813 2 L CB 0.000 42.031 42.059 -0.047 0.000 0.961 3 F N 2.233 122.166 119.950 -0.029 0.000 2.682 3 F HA 0.463 4.991 4.527 0.001 0.000 0.308 3 F C 1.709 177.515 175.800 0.011 0.000 1.093 3 F CA 0.501 58.494 58.000 -0.012 0.000 1.244 3 F CB 1.097 40.080 39.000 -0.029 0.000 1.052 3 F HN 0.725 nan 8.300 nan 0.000 0.573 4 G N 0.460 109.319 108.800 0.099 0.000 2.159 4 G HA2 -0.295 3.666 3.960 0.002 0.000 0.256 4 G HA3 -0.295 3.666 3.960 0.002 0.000 0.256 4 G C 0.986 175.843 174.900 -0.071 0.000 0.977 4 G CA 0.429 45.569 45.100 0.067 0.000 0.652 4 G HN 0.534 nan 8.290 nan 0.000 0.531 5 A N -0.301 122.365 122.820 -0.257 0.000 1.941 5 A HA 0.672 4.993 4.320 0.002 0.000 0.214 5 A C 1.203 178.438 177.584 -0.582 0.000 1.368 5 A CA 0.786 52.351 52.037 -0.787 0.000 0.651 5 A CB 0.012 18.649 19.000 -0.603 0.000 1.064 5 A HN 0.718 nan 8.150 nan 0.000 0.492 6 I N 0.554 120.922 120.570 -0.337 0.000 2.598 6 I HA 0.219 4.390 4.170 0.002 0.000 0.284 6 I C 1.269 177.262 176.117 -0.207 0.000 1.140 6 I CA 0.624 61.768 61.300 -0.260 0.000 1.420 6 I CB 0.690 38.584 38.000 -0.176 0.000 1.387 6 I HN 0.605 nan 8.210 nan 0.000 0.553 7 A N 4.523 127.223 122.820 -0.200 0.000 2.748 7 A HA -0.183 4.138 4.320 0.002 0.000 0.297 7 A C 0.935 178.438 177.584 -0.136 0.000 1.508 7 A CA 1.151 53.100 52.037 -0.146 0.000 0.799 7 A CB -2.005 16.932 19.000 -0.104 0.000 1.011 7 A HN 1.064 nan 8.150 nan 0.000 0.500 8 G N -1.140 107.542 108.800 -0.196 0.000 2.844 8 G HA2 0.480 4.441 3.960 0.002 0.000 0.204 8 G HA3 0.480 4.441 3.960 0.002 0.000 0.204 8 G C 0.660 175.488 174.900 -0.120 0.000 1.815 8 G CA 0.369 45.379 45.100 -0.149 0.000 0.739 8 G HN 1.101 nan 8.290 nan 0.000 0.807 9 F N 0.462 120.332 119.950 -0.134 0.000 2.615 9 F HA 0.511 5.039 4.527 0.001 0.000 0.297 9 F C 0.685 176.375 175.800 -0.183 0.000 1.124 9 F CA -0.460 57.444 58.000 -0.160 0.000 1.451 9 F CB -0.041 38.840 39.000 -0.197 0.000 1.103 9 F HN -0.118 nan 8.300 nan 0.000 0.569 10 I N 3.131 123.368 120.570 -0.554 0.000 2.361 10 I HA 0.139 4.310 4.170 0.002 0.000 0.282 10 I C 0.823 176.769 176.117 -0.285 0.000 1.075 10 I CA -0.268 60.805 61.300 -0.378 0.000 1.205 10 I CB 0.978 38.670 38.000 -0.513 0.000 1.406 10 I HN 0.261 nan 8.210 nan 0.000 0.481 11 E N 3.843 123.946 120.200 -0.161 0.000 2.347 11 E HA 0.073 4.424 4.350 0.002 0.000 0.196 11 E C 0.851 177.380 176.600 -0.119 0.000 1.008 11 E CA 0.164 56.491 56.400 -0.121 0.000 0.852 11 E CB 0.316 29.979 29.700 -0.063 0.000 0.783 11 E HN 0.628 nan 8.360 nan 0.000 0.505 12 G N 0.017 108.736 108.800 -0.136 0.000 2.642 12 G HA2 0.540 4.501 3.960 0.002 0.000 0.293 12 G HA3 0.540 4.501 3.960 0.002 0.000 0.293 12 G C -0.572 174.199 174.900 -0.215 0.000 1.341 12 G CA -0.468 44.561 45.100 -0.119 0.000 0.916 12 G HN 0.167 nan 8.290 nan 0.000 0.474 13 G N -1.386 107.315 108.800 -0.164 0.000 2.522 13 G HA2 0.509 4.470 3.960 0.002 0.000 0.304 13 G HA3 0.509 4.470 3.960 0.002 0.000 0.304 13 G C -1.212 173.674 174.900 -0.024 0.000 1.210 13 G CA -0.596 44.380 45.100 -0.208 0.000 0.960 13 G HN 0.401 nan 8.290 nan 0.000 0.497 14 W N 1.175 122.438 121.300 -0.062 0.000 2.338 14 W HA 0.332 4.993 4.660 0.002 0.000 0.315 14 W C 1.304 177.715 176.519 -0.180 0.000 1.005 14 W CA -1.086 56.190 57.345 -0.114 0.000 1.380 14 W CB 0.522 29.912 29.460 -0.118 0.000 1.235 14 W HN 0.715 nan 8.180 nan 0.000 0.409 15 T N -1.509 113.075 114.554 0.050 0.000 2.977 15 T HA -0.107 4.244 4.350 0.002 0.000 0.271 15 T C 1.895 176.506 174.700 -0.149 0.000 1.105 15 T CA 1.599 63.677 62.100 -0.038 0.000 1.116 15 T CB 0.035 68.888 68.868 -0.024 0.000 0.878 15 T HN 0.397 nan 8.240 nan 0.000 0.509 16 G N 0.688 109.286 108.800 -0.336 0.000 2.448 16 G HA2 0.093 4.054 3.960 0.002 0.000 0.218 16 G HA3 0.093 4.054 3.960 0.002 0.000 0.218 16 G C 0.648 175.104 174.900 -0.741 0.000 1.135 16 G CA -0.037 44.669 45.100 -0.657 0.000 0.784 16 G HN 0.590 nan 8.290 nan 0.000 0.543 17 M N 2.198 121.449 119.600 -0.582 0.000 2.094 17 M HA 0.340 4.821 4.480 0.002 0.000 0.348 17 M C 0.986 177.237 176.300 -0.080 0.000 1.267 17 M CA -0.460 54.701 55.300 -0.231 0.000 1.125 17 M CB 1.345 33.986 32.600 0.069 0.000 1.527 17 M HN -0.012 nan 8.290 nan 0.000 0.447 18 V N 0.896 120.771 119.914 -0.064 0.000 3.661 18 V HA 0.182 4.303 4.120 0.002 0.000 0.271 18 V C 0.803 176.871 176.094 -0.044 0.000 1.315 18 V CA 0.588 62.858 62.300 -0.050 0.000 1.072 18 V CB -0.087 31.706 31.823 -0.050 0.000 0.830 18 V HN 0.857 nan 8.190 nan 0.000 0.443 19 D N 0.612 120.997 120.400 -0.025 0.000 2.427 19 D HA 0.487 5.128 4.640 0.002 0.000 0.224 19 D C 0.664 176.929 176.300 -0.058 0.000 1.157 19 D CA 0.736 54.714 54.000 -0.037 0.000 0.828 19 D CB 0.657 41.452 40.800 -0.008 0.000 0.974 19 D HN 0.677 nan 8.370 nan 0.000 0.498 20 G N -1.038 107.716 108.800 -0.077 0.000 2.322 20 G HA2 0.143 4.104 3.960 0.002 0.000 0.295 20 G HA3 0.143 4.104 3.960 0.002 0.000 0.295 20 G C -0.931 173.918 174.900 -0.084 0.000 1.369 20 G CA -0.788 44.238 45.100 -0.123 0.000 0.821 20 G HN -0.040 nan 8.290 nan 0.000 0.536 21 W N -0.387 120.724 121.300 -0.316 0.000 2.539 21 W HA 0.336 4.997 4.660 0.001 0.000 0.281 21 W C 0.075 176.248 176.519 -0.577 0.000 1.220 21 W CA 0.456 57.458 57.345 -0.572 0.000 1.332 21 W CB -0.220 28.668 29.460 -0.953 0.000 1.095 21 W HN 0.401 nan 8.180 nan 0.000 0.571 22 Y N -0.904 119.495 120.300 0.165 0.000 2.545 22 Y HA 0.734 5.285 4.550 0.002 0.000 0.348 22 Y C 0.694 176.580 175.900 -0.023 0.000 1.002 22 Y CA -1.037 57.072 58.100 0.015 0.000 1.039 22 Y CB 1.237 39.679 38.460 -0.029 0.000 1.271 22 Y HN -0.112 nan 8.280 nan 0.000 0.467 23 G N 0.009 108.846 108.800 0.062 0.000 2.450 23 G HA2 0.472 4.433 3.960 0.002 0.000 0.273 23 G HA3 0.472 4.433 3.960 0.002 0.000 0.273 23 G C -2.367 172.479 174.900 -0.089 0.000 1.221 23 G CA -0.803 44.236 45.100 -0.102 0.000 0.900 23 G HN 0.384 nan 8.290 nan 0.000 0.483 24 Y N -0.450 120.142 120.300 0.486 0.000 2.576 24 Y HA 0.727 5.278 4.550 0.002 0.000 0.346 24 Y C -0.238 175.837 175.900 0.292 0.000 1.018 24 Y CA -0.931 57.437 58.100 0.447 0.000 1.050 24 Y CB 2.348 40.952 38.460 0.239 0.000 1.280 24 Y HN 0.616 nan 8.280 nan 0.000 0.474 25 H N 2.233 121.422 119.070 0.198 0.000 2.906 25 H HA 0.289 4.846 4.556 0.002 0.000 0.324 25 H C -1.332 173.955 175.328 -0.068 0.000 0.973 25 H CA -0.776 55.086 56.048 -0.310 0.000 1.321 25 H CB 0.710 29.979 29.762 -0.822 0.000 1.535 25 H HN 0.961 nan 8.280 nan 0.000 0.518 26 H N 2.921 121.715 119.070 -0.461 0.000 2.508 26 H HA 0.446 5.003 4.556 0.002 0.000 0.344 26 H C -0.762 174.249 175.328 -0.528 0.000 1.192 26 H CA -1.101 54.750 56.048 -0.327 0.000 1.290 26 H CB 1.240 30.895 29.762 -0.178 0.000 1.571 26 H HN 0.570 nan 8.280 nan 0.000 0.555 27 Q N 1.984 121.758 119.800 -0.043 0.000 2.406 27 Q HA 0.266 4.607 4.340 0.002 0.000 0.244 27 Q C -1.480 174.465 176.000 -0.092 0.000 0.884 27 Q CA -0.701 55.055 55.803 -0.078 0.000 0.813 27 Q CB 0.886 29.604 28.738 -0.033 0.000 1.368 27 Q HN 0.984 nan 8.270 nan 0.000 0.439 28 N N 1.083 119.681 118.700 -0.169 0.000 3.470 28 N HA 0.181 4.922 4.740 0.002 0.000 0.361 28 N C 0.379 175.818 175.510 -0.118 0.000 1.536 28 N CA -0.420 52.534 53.050 -0.159 0.000 0.642 28 N CB 0.184 38.528 38.487 -0.240 0.000 2.002 28 N HN 0.474 nan 8.380 nan 0.000 0.620 29 E N -0.842 119.290 120.200 -0.114 0.000 2.230 29 E HA -0.009 4.342 4.350 0.002 0.000 0.192 29 E C 0.986 177.539 176.600 -0.078 0.000 0.987 29 E CA 0.594 56.948 56.400 -0.077 0.000 0.841 29 E CB 0.094 29.756 29.700 -0.063 0.000 0.783 29 E HN 0.540 nan 8.360 nan 0.000 0.481 30 Q N -0.461 119.273 119.800 -0.109 0.000 2.424 30 Q HA 0.215 4.555 4.340 0.002 0.000 0.204 30 Q C 0.662 176.612 176.000 -0.084 0.000 0.933 30 Q CA 0.445 56.192 55.803 -0.093 0.000 0.929 30 Q CB 1.290 29.962 28.738 -0.110 0.000 1.037 30 Q HN 0.190 nan 8.270 nan 0.000 0.511 31 G N 0.780 109.520 108.800 -0.100 0.000 2.369 31 G HA2 0.117 4.078 3.960 0.002 0.000 0.295 31 G HA3 0.117 4.078 3.960 0.002 0.000 0.295 31 G C -1.303 173.560 174.900 -0.063 0.000 1.298 31 G CA -0.345 44.720 45.100 -0.058 0.000 0.940 31 G HN 0.211 nan 8.290 nan 0.000 0.536 32 S N -1.386 114.321 115.700 0.013 0.000 2.627 32 S HA 1.055 5.526 4.470 0.002 0.000 0.283 32 S C 0.059 174.651 174.600 -0.014 0.000 1.127 32 S CA 0.479 58.695 58.200 0.027 0.000 0.863 32 S CB 2.024 65.182 63.200 -0.069 0.000 1.121 32 S HN 2.789 nan 8.310 nan 0.000 0.479 33 G N -0.105 108.483 108.800 -0.354 0.000 2.313 33 G HA2 0.459 4.420 3.960 0.002 0.000 0.296 33 G HA3 0.459 4.420 3.960 0.002 0.000 0.296 33 G C -2.422 172.094 174.900 -0.640 0.000 1.356 33 G CA -0.841 44.025 45.100 -0.390 0.000 0.833 33 G HN 0.635 nan 8.290 nan 0.000 0.552 34 Y N -0.093 120.109 120.300 -0.164 0.000 2.387 34 Y HA 0.728 5.279 4.550 0.002 0.000 0.336 34 Y C 0.650 176.511 175.900 -0.066 0.000 1.067 34 Y CA 0.058 58.087 58.100 -0.118 0.000 1.114 34 Y CB 2.439 40.856 38.460 -0.072 0.000 1.208 34 Y HN 0.905 nan 8.280 nan 0.000 0.458 35 A N 1.595 124.532 122.820 0.194 0.000 2.408 35 A HA 0.793 5.114 4.320 0.002 0.000 0.295 35 A C -0.972 176.775 177.584 0.273 0.000 1.040 35 A CA -0.666 51.489 52.037 0.197 0.000 0.707 35 A CB 0.506 19.601 19.000 0.159 0.000 1.235 35 A HN 0.880 nan 8.150 nan 0.000 0.418 36 A N 1.736 124.675 122.820 0.197 0.000 2.425 36 A HA 0.470 4.791 4.320 0.002 0.000 0.249 36 A C 0.212 177.908 177.584 0.187 0.000 1.084 36 A CA -0.153 51.983 52.037 0.165 0.000 0.781 36 A CB 0.155 19.212 19.000 0.095 0.000 1.019 36 A HN 0.798 nan 8.150 nan 0.000 0.490 37 D N 2.454 122.939 120.400 0.143 0.000 2.342 37 D HA 0.087 4.728 4.640 0.002 0.000 0.260 37 D C 0.639 177.040 176.300 0.168 0.000 1.278 37 D CA -0.387 53.731 54.000 0.197 0.000 0.910 37 D CB 0.487 41.354 40.800 0.113 0.000 1.079 37 D HN 0.316 nan 8.370 nan 0.000 0.496 38 L N 5.271 126.586 121.223 0.153 0.000 2.017 38 L HA -0.137 4.204 4.340 0.002 0.000 0.208 38 L C 2.471 179.405 176.870 0.107 0.000 1.073 38 L CA 1.531 56.433 54.840 0.104 0.000 0.745 38 L CB -0.808 41.301 42.059 0.083 0.000 0.894 38 L HN 0.486 nan 8.230 nan 0.000 0.432 39 K N -0.688 119.786 120.400 0.123 0.000 2.026 39 K HA -0.158 4.162 4.320 0.002 0.000 0.208 39 K C 2.211 178.892 176.600 0.135 0.000 1.048 39 K CA 1.730 58.084 56.287 0.113 0.000 0.929 39 K CB 0.014 32.578 32.500 0.106 0.000 0.713 39 K HN 0.459 nan 8.250 nan 0.000 0.439 40 S N -0.745 115.056 115.700 0.169 0.000 2.436 40 S HA -0.053 4.418 4.470 0.002 0.000 0.228 40 S C 1.927 176.737 174.600 0.351 0.000 1.014 40 S CA 1.251 59.579 58.200 0.212 0.000 0.950 40 S CB -0.181 63.116 63.200 0.160 0.000 0.784 40 S HN 0.221 nan 8.310 nan 0.000 0.504 41 T N 2.017 116.753 114.554 0.303 0.000 2.737 41 T HA -0.083 4.267 4.350 0.002 0.000 0.265 41 T C 1.931 176.718 174.700 0.145 0.000 1.038 41 T CA 1.765 63.993 62.100 0.213 0.000 1.144 41 T CB -0.490 68.402 68.868 0.040 0.000 0.866 41 T HN 0.463 nan 8.240 nan 0.000 0.434 42 Q N 1.723 121.581 119.800 0.096 0.000 2.061 42 Q HA -0.098 4.243 4.340 0.002 0.000 0.204 42 Q C 1.988 178.053 176.000 0.108 0.000 0.984 42 Q CA 1.982 57.819 55.803 0.056 0.000 0.846 42 Q CB -0.818 27.947 28.738 0.045 0.000 0.902 42 Q HN 0.522 nan 8.270 nan 0.000 0.421 43 N N -0.743 118.048 118.700 0.152 0.000 2.104 43 N HA -0.149 4.592 4.740 0.002 0.000 0.190 43 N C 1.437 177.099 175.510 0.253 0.000 1.024 43 N CA 1.842 54.995 53.050 0.171 0.000 0.853 43 N CB -0.403 38.179 38.487 0.159 0.000 1.008 43 N HN 0.362 nan 8.380 nan 0.000 0.424 44 A N 0.727 123.772 122.820 0.376 0.000 1.873 44 A HA -0.087 4.234 4.320 0.002 0.000 0.215 44 A C 2.289 180.199 177.584 0.543 0.000 1.186 44 A CA 1.398 53.782 52.037 0.579 0.000 0.616 44 A CB -0.935 18.558 19.000 0.821 0.000 0.823 44 A HN 0.574 nan 8.150 nan 0.000 0.442 45 I N -0.979 119.812 120.570 0.369 0.000 2.361 45 I HA -0.239 3.932 4.170 0.002 0.000 0.251 45 I C 1.514 177.711 176.117 0.133 0.000 1.133 45 I CA 2.332 63.730 61.300 0.164 0.000 1.413 45 I CB -0.259 37.611 38.000 -0.215 0.000 1.073 45 I HN 0.161 nan 8.210 nan 0.000 0.424 46 D N 1.291 121.762 120.400 0.118 0.000 2.084 46 D HA -0.189 4.452 4.640 0.002 0.000 0.194 46 D C 2.170 178.514 176.300 0.074 0.000 0.990 46 D CA 1.763 55.811 54.000 0.080 0.000 0.826 46 D CB -0.212 40.632 40.800 0.072 0.000 0.971 46 D HN 0.581 nan 8.370 nan 0.000 0.453 47 E N 0.059 120.315 120.200 0.094 0.000 2.072 47 E HA -0.096 4.255 4.350 0.002 0.000 0.191 47 E C 2.202 178.769 176.600 -0.056 0.000 0.985 47 E CA 0.328 56.733 56.400 0.007 0.000 0.801 47 E CB 0.143 29.834 29.700 -0.015 0.000 0.750 47 E HN 0.235 nan 8.360 nan 0.000 0.452 48 I N 1.320 121.897 120.570 0.011 0.000 2.226 48 I HA -0.201 3.970 4.170 0.002 0.000 0.245 48 I C 2.304 178.451 176.117 0.049 0.000 1.100 48 I CA 1.316 62.630 61.300 0.023 0.000 1.374 48 I CB -1.408 36.710 38.000 0.196 0.000 1.057 48 I HN 0.104 nan 8.210 nan 0.000 0.413 49 T N 1.246 115.844 114.554 0.073 0.000 2.665 49 T HA -0.219 4.132 4.350 0.002 0.000 0.268 49 T C 1.825 176.535 174.700 0.016 0.000 1.035 49 T CA 1.949 64.075 62.100 0.043 0.000 1.151 49 T CB -0.379 68.510 68.868 0.035 0.000 0.862 49 T HN 0.248 nan 8.240 nan 0.000 0.438 50 N N 1.096 119.800 118.700 0.006 0.000 2.069 50 N HA -0.106 4.635 4.740 0.002 0.000 0.191 50 N C 1.789 177.285 175.510 -0.022 0.000 1.031 50 N CA 1.458 54.503 53.050 -0.008 0.000 0.852 50 N CB -0.278 38.202 38.487 -0.013 0.000 1.018 50 N HN 0.412 nan 8.380 nan 0.000 0.423 51 K N 0.172 120.546 120.400 -0.043 0.000 2.032 51 K HA -0.100 4.221 4.320 0.002 0.000 0.209 51 K C 1.847 178.432 176.600 -0.025 0.000 1.048 51 K CA 1.389 57.646 56.287 -0.051 0.000 0.927 51 K CB -0.163 32.282 32.500 -0.091 0.000 0.712 51 K HN 0.006 nan 8.250 nan 0.000 0.441 52 V N 2.292 122.200 119.914 -0.010 0.000 2.255 52 V HA -0.288 3.833 4.120 0.002 0.000 0.247 52 V C 2.064 178.157 176.094 -0.002 0.000 1.051 52 V CA 2.092 64.392 62.300 0.000 0.000 1.018 52 V CB -0.725 31.108 31.823 0.016 0.000 0.641 52 V HN 0.422 nan 8.190 nan 0.000 0.445 53 N N 0.115 118.814 118.700 -0.001 0.000 2.205 53 N HA -0.134 4.607 4.740 0.002 0.000 0.186 53 N C 2.093 177.600 175.510 -0.004 0.000 1.015 53 N CA 1.707 54.756 53.050 -0.003 0.000 0.862 53 N CB -0.380 38.107 38.487 -0.001 0.000 0.986 53 N HN 0.431 nan 8.380 nan 0.000 0.429 54 S N 0.349 116.045 115.700 -0.006 0.000 2.343 54 S HA -0.051 4.420 4.470 0.002 0.000 0.219 54 S C 2.226 176.825 174.600 -0.001 0.000 1.033 54 S CA 0.819 59.017 58.200 -0.005 0.000 1.014 54 S CB -0.372 62.822 63.200 -0.009 0.000 0.915 54 S HN 0.075 nan 8.310 nan 0.000 0.435 55 V N 1.798 121.711 119.914 -0.002 0.000 2.453 55 V HA -0.196 3.925 4.120 0.002 0.000 0.252 55 V C 1.931 178.024 176.094 -0.002 0.000 1.068 55 V CA 1.573 63.875 62.300 0.003 0.000 1.070 55 V CB -0.663 31.160 31.823 0.000 0.000 0.664 55 V HN 0.414 nan 8.190 nan 0.000 0.461 56 I N -0.725 119.840 120.570 -0.009 0.000 2.339 56 I HA -0.126 4.045 4.170 0.002 0.000 0.245 56 I C 2.364 178.470 176.117 -0.019 0.000 1.096 56 I CA 1.302 62.591 61.300 -0.018 0.000 1.408 56 I CB -0.156 37.834 38.000 -0.016 0.000 1.092 56 I HN 0.258 nan 8.210 nan 0.000 0.423 57 E N 0.321 120.515 120.200 -0.010 0.000 2.371 57 E HA -0.073 4.278 4.350 0.002 0.000 0.194 57 E C 1.709 178.307 176.600 -0.004 0.000 1.012 57 E CA 0.269 56.664 56.400 -0.009 0.000 0.860 57 E CB 0.290 29.987 29.700 -0.005 0.000 0.811 57 E HN 0.170 nan 8.360 nan 0.000 0.502 58 K N 0.260 120.661 120.400 0.003 0.000 2.366 58 K HA 0.016 4.337 4.320 0.002 0.000 0.198 58 K C 0.739 177.350 176.600 0.018 0.000 1.044 58 K CA 0.163 56.458 56.287 0.014 0.000 0.973 58 K CB -0.098 32.416 32.500 0.023 0.000 0.767 58 K HN 0.136 nan 8.250 nan 0.000 0.475 59 M N 3.184 122.783 119.600 -0.001 0.000 2.628 59 M HA -0.023 4.458 4.480 0.002 0.000 0.326 59 M C -0.072 176.212 176.300 -0.027 0.000 1.613 59 M CA -0.205 55.080 55.300 -0.025 0.000 1.387 59 M CB -0.586 31.962 32.600 -0.086 0.000 1.761 59 M HN -0.036 nan 8.290 nan 0.000 0.459 60 N N 3.213 121.912 118.700 -0.002 0.000 2.475 60 N HA 0.039 4.780 4.740 0.002 0.000 0.267 60 N C -1.290 174.208 175.510 -0.020 0.000 1.169 60 N CA 0.408 53.458 53.050 -0.000 0.000 0.947 60 N CB 0.655 39.154 38.487 0.020 0.000 1.061 60 N HN 0.655 nan 8.380 nan 0.000 0.466 61 T N 3.375 117.915 114.554 -0.022 0.000 2.840 61 T HA 0.189 4.540 4.350 0.002 0.000 0.287 61 T C -0.743 173.956 174.700 -0.002 0.000 0.991 61 T CA -0.681 61.397 62.100 -0.037 0.000 0.964 61 T CB 0.748 69.570 68.868 -0.078 0.000 0.954 61 T HN 0.456 nan 8.240 nan 0.000 0.438 62 Q N 2.903 122.706 119.800 0.004 0.000 2.293 62 Q HA 0.255 4.596 4.340 0.002 0.000 0.251 62 Q C -0.373 175.672 176.000 0.074 0.000 0.930 62 Q CA -0.359 55.476 55.803 0.053 0.000 0.893 62 Q CB 1.037 29.806 28.738 0.051 0.000 1.215 62 Q HN 0.713 nan 8.270 nan 0.000 0.425 63 F N 2.634 122.579 119.950 -0.008 0.000 2.502 63 F HA 0.160 4.688 4.527 0.001 0.000 0.371 63 F C 0.129 175.931 175.800 0.003 0.000 1.083 63 F CA 0.231 58.228 58.000 -0.005 0.000 1.174 63 F CB 0.365 39.363 39.000 -0.004 0.000 1.096 63 F HN 0.417 nan 8.300 nan 0.000 0.545 64 T N 3.608 117.977 114.554 -0.307 0.000 2.894 64 T HA 0.761 5.112 4.350 0.002 0.000 0.309 64 T C -1.338 173.192 174.700 -0.283 0.000 1.208 64 T CA -0.668 61.364 62.100 -0.113 0.000 1.016 64 T CB 1.363 70.229 68.868 -0.002 0.000 1.192 64 T HN 0.912 nan 8.240 nan 0.000 0.491 65 A N 3.120 125.890 122.820 -0.084 0.000 2.322 65 A HA 0.634 4.955 4.320 0.002 0.000 0.327 65 A C 1.328 178.902 177.584 -0.016 0.000 1.394 65 A CA -0.667 51.327 52.037 -0.072 0.000 0.921 65 A CB 0.169 19.170 19.000 0.000 0.000 1.153 65 A HN 0.935 nan 8.150 nan 0.000 0.523 66 V N 3.114 123.015 119.914 -0.022 0.000 2.282 66 V HA -0.187 3.934 4.120 0.002 0.000 0.249 66 V C 1.998 178.113 176.094 0.035 0.000 1.057 66 V CA 2.119 64.434 62.300 0.026 0.000 1.032 66 V CB -1.178 30.661 31.823 0.027 0.000 0.645 66 V HN 0.908 nan 8.190 nan 0.000 0.447 67 G N 0.624 109.431 108.800 0.012 0.000 2.491 67 G HA2 0.350 4.311 3.960 0.002 0.000 0.238 67 G HA3 0.350 4.311 3.960 0.002 0.000 0.238 67 G C -0.303 174.587 174.900 -0.018 0.000 1.277 67 G CA -0.036 45.069 45.100 0.008 0.000 0.851 67 G HN 0.245 nan 8.290 nan 0.000 0.573 68 K N 0.693 121.066 120.400 -0.044 0.000 2.502 68 K HA 0.288 4.609 4.320 0.002 0.000 0.257 68 K C -0.573 175.791 176.600 -0.392 0.000 0.938 68 K CA -0.607 55.547 56.287 -0.222 0.000 0.819 68 K CB 2.706 35.097 32.500 -0.181 0.000 1.333 68 K HN 0.833 nan 8.250 nan 0.000 0.434 69 E N 2.014 121.849 120.200 -0.609 0.000 2.187 69 E HA 0.574 4.925 4.350 0.002 0.000 0.268 69 E C -0.944 175.212 176.600 -0.740 0.000 0.896 69 E CA -0.753 55.362 56.400 -0.476 0.000 0.766 69 E CB 1.188 30.766 29.700 -0.203 0.000 1.142 69 E HN 0.173 nan 8.360 nan 0.000 0.408 70 F N 1.553 121.515 119.950 0.020 0.000 2.551 70 F HA 0.273 4.801 4.527 0.001 0.000 0.316 70 F C 0.460 176.280 175.800 0.032 0.000 1.089 70 F CA -1.184 56.827 58.000 0.019 0.000 0.915 70 F CB 1.609 40.615 39.000 0.010 0.000 1.186 70 F HN 0.531 nan 8.300 nan 0.000 0.456 71 N N 1.017 119.861 118.700 0.239 0.000 2.408 71 N HA 0.007 4.748 4.740 0.002 0.000 0.260 71 N C 1.166 176.777 175.510 0.168 0.000 1.242 71 N CA -0.146 53.013 53.050 0.181 0.000 0.959 71 N CB 0.318 38.888 38.487 0.137 0.000 1.201 71 N HN 0.703 nan 8.380 nan 0.000 0.511 72 H N 0.959 120.065 119.070 0.061 0.000 2.543 72 H HA -0.034 4.523 4.556 0.002 0.000 0.286 72 H C 0.532 175.879 175.328 0.032 0.000 1.037 72 H CA 1.082 57.156 56.048 0.043 0.000 1.250 72 H CB -0.218 29.562 29.762 0.029 0.000 1.373 72 H HN 0.500 nan 8.280 nan 0.000 0.580 73 L N 0.857 121.822 121.223 -0.429 0.000 2.872 73 L HA 0.232 4.573 4.340 0.002 0.000 0.245 73 L C 0.178 176.969 176.870 -0.131 0.000 1.211 73 L CA 0.161 54.816 54.840 -0.307 0.000 1.013 73 L CB 0.366 42.204 42.059 -0.368 0.000 1.326 73 L HN 0.149 nan 8.230 nan 0.000 0.525 74 E N -0.742 119.417 120.200 -0.068 0.000 3.105 74 E HA 0.033 4.384 4.350 0.002 0.000 0.198 74 E C 0.826 177.359 176.600 -0.112 0.000 0.976 74 E CA -0.123 56.246 56.400 -0.051 0.000 1.219 74 E CB 0.861 30.601 29.700 0.067 0.000 1.081 74 E HN 0.029 nan 8.360 nan 0.000 0.464 75 K N 1.355 121.703 120.400 -0.086 0.000 2.097 75 K HA -0.056 4.265 4.320 0.002 0.000 0.206 75 K C 1.848 178.358 176.600 -0.150 0.000 1.049 75 K CA 1.264 57.496 56.287 -0.093 0.000 0.933 75 K CB 0.179 32.651 32.500 -0.046 0.000 0.717 75 K HN 0.042 nan 8.250 nan 0.000 0.442 76 R N 0.438 120.855 120.500 -0.139 0.000 2.097 76 R HA -0.131 4.210 4.340 0.002 0.000 0.236 76 R C 2.372 178.538 176.300 -0.225 0.000 1.135 76 R CA 2.190 58.203 56.100 -0.146 0.000 0.934 76 R CB -0.778 29.457 30.300 -0.108 0.000 0.846 76 R HN 0.416 nan 8.270 nan 0.000 0.431 77 I N -1.355 119.030 120.570 -0.307 0.000 2.394 77 I HA -0.133 4.038 4.170 0.002 0.000 0.251 77 I C 2.212 177.862 176.117 -0.779 0.000 1.136 77 I CA 1.522 62.551 61.300 -0.451 0.000 1.425 77 I CB -0.597 37.155 38.000 -0.413 0.000 1.079 77 I HN 0.233 nan 8.210 nan 0.000 0.425 78 E N 2.104 121.745 120.200 -0.931 0.000 2.058 78 E HA -0.269 4.082 4.350 0.002 0.000 0.194 78 E C 1.900 178.313 176.600 -0.310 0.000 0.997 78 E CA 1.748 57.689 56.400 -0.765 0.000 0.801 78 E CB -0.029 29.488 29.700 -0.304 0.000 0.746 78 E HN 0.533 nan 8.360 nan 0.000 0.450 79 N N 0.559 119.122 118.700 -0.227 0.000 2.188 79 N HA -0.149 4.592 4.740 0.002 0.000 0.184 79 N C 1.944 177.374 175.510 -0.133 0.000 1.018 79 N CA 0.598 53.567 53.050 -0.136 0.000 0.858 79 N CB -0.320 38.103 38.487 -0.106 0.000 0.989 79 N HN 0.174 nan 8.380 nan 0.000 0.426 80 L N 1.581 122.703 121.223 -0.168 0.000 1.989 80 L HA -0.218 4.123 4.340 0.002 0.000 0.211 80 L C 2.048 178.847 176.870 -0.118 0.000 1.071 80 L CA 1.589 56.346 54.840 -0.137 0.000 0.749 80 L CB -0.650 41.321 42.059 -0.146 0.000 0.890 80 L HN 0.155 nan 8.230 nan 0.000 0.431 81 N N -0.394 118.229 118.700 -0.130 0.000 2.104 81 N HA -0.280 4.461 4.740 0.002 0.000 0.190 81 N C 1.920 177.414 175.510 -0.027 0.000 1.024 81 N CA 1.704 54.733 53.050 -0.035 0.000 0.853 81 N CB -0.178 38.350 38.487 0.069 0.000 1.008 81 N HN 0.249 nan 8.380 nan 0.000 0.424 82 K N 0.663 121.040 120.400 -0.038 0.000 2.097 82 K HA -0.192 4.129 4.320 0.002 0.000 0.206 82 K C 1.948 178.515 176.600 -0.055 0.000 1.049 82 K CA 1.188 57.460 56.287 -0.025 0.000 0.933 82 K CB -0.159 32.329 32.500 -0.021 0.000 0.717 82 K HN 0.196 nan 8.250 nan 0.000 0.442 83 K N 1.478 121.830 120.400 -0.080 0.000 2.063 83 K HA -0.166 4.155 4.320 0.002 0.000 0.208 83 K C 2.217 178.719 176.600 -0.163 0.000 1.048 83 K CA 1.714 57.939 56.287 -0.103 0.000 0.928 83 K CB -0.302 32.138 32.500 -0.101 0.000 0.713 83 K HN 0.358 nan 8.250 nan 0.000 0.442 84 I N -0.447 120.004 120.570 -0.200 0.000 2.252 84 I HA -0.229 3.942 4.170 0.002 0.000 0.245 84 I C 1.082 176.936 176.117 -0.438 0.000 1.102 84 I CA 1.861 62.925 61.300 -0.393 0.000 1.385 84 I CB -0.427 37.348 38.000 -0.375 0.000 1.064 84 I HN 0.124 nan 8.210 nan 0.000 0.414 85 D N 1.789 122.090 120.400 -0.167 0.000 2.104 85 D HA -0.199 4.442 4.640 0.002 0.000 0.194 85 D C 1.849 178.156 176.300 0.011 0.000 0.994 85 D CA 1.661 55.651 54.000 -0.017 0.000 0.830 85 D CB -0.359 40.466 40.800 0.042 0.000 0.959 85 D HN 0.465 nan 8.370 nan 0.000 0.452 86 D N -0.167 120.216 120.400 -0.028 0.000 2.144 86 D HA -0.074 4.567 4.640 0.002 0.000 0.199 86 D C 2.134 178.428 176.300 -0.010 0.000 0.984 86 D CA 1.208 55.206 54.000 -0.003 0.000 0.834 86 D CB -0.619 40.169 40.800 -0.021 0.000 0.955 86 D HN 0.266 nan 8.370 nan 0.000 0.465 87 G N 0.059 108.799 108.800 -0.100 0.000 2.418 87 G HA2 -0.241 3.720 3.960 0.002 0.000 0.217 87 G HA3 -0.241 3.720 3.960 0.002 0.000 0.217 87 G C 1.317 176.246 174.900 0.047 0.000 1.158 87 G CA 0.262 45.301 45.100 -0.101 0.000 0.771 87 G HN 0.145 nan 8.290 nan 0.000 0.545 88 F N 0.313 120.295 119.950 0.052 0.000 2.186 88 F HA 0.087 4.615 4.527 0.001 0.000 0.299 88 F C 2.415 178.325 175.800 0.185 0.000 1.090 88 F CA -0.023 58.042 58.000 0.109 0.000 1.307 88 F CB -1.113 38.010 39.000 0.205 0.000 1.019 88 F HN 0.090 nan 8.300 nan 0.000 0.489 89 L N 0.618 122.043 121.223 0.337 0.000 2.013 89 L HA -0.230 4.111 4.340 0.002 0.000 0.212 89 L C 1.856 178.851 176.870 0.208 0.000 1.073 89 L CA 2.016 57.008 54.840 0.253 0.000 0.753 89 L CB -1.095 41.058 42.059 0.157 0.000 0.890 89 L HN -0.019 nan 8.230 nan 0.000 0.432 90 D N -0.514 119.970 120.400 0.141 0.000 2.149 90 D HA -0.116 4.525 4.640 0.002 0.000 0.201 90 D C 2.230 178.592 176.300 0.104 0.000 0.972 90 D CA 1.743 55.801 54.000 0.097 0.000 0.835 90 D CB -0.139 40.679 40.800 0.030 0.000 0.966 90 D HN 0.614 nan 8.370 nan 0.000 0.476 91 I N -2.763 117.849 120.570 0.070 0.000 2.406 91 I HA -0.062 4.109 4.170 0.002 0.000 0.249 91 I C 1.935 178.047 176.117 -0.008 0.000 1.122 91 I CA 0.764 62.055 61.300 -0.016 0.000 1.431 91 I CB -0.917 37.002 38.000 -0.136 0.000 1.087 91 I HN -0.031 nan 8.210 nan 0.000 0.424 92 W N 2.497 123.865 121.300 0.113 0.000 2.388 92 W HA -0.102 4.559 4.660 0.002 0.000 0.294 92 W C 2.789 179.353 176.519 0.075 0.000 1.212 92 W CA 1.579 58.968 57.345 0.072 0.000 1.271 92 W CB -0.442 29.045 29.460 0.045 0.000 1.126 92 W HN 0.078 nan 8.180 nan 0.000 0.535 93 T N -0.550 114.189 114.554 0.309 0.000 2.708 93 T HA -0.306 4.045 4.350 0.002 0.000 0.266 93 T C 1.333 176.154 174.700 0.200 0.000 1.037 93 T CA 1.599 63.829 62.100 0.216 0.000 1.146 93 T CB -0.813 68.159 68.868 0.173 0.000 0.865 93 T HN 0.137 nan 8.240 nan 0.000 0.435 94 Y N 2.679 123.022 120.300 0.071 0.000 2.145 94 Y HA -0.153 4.398 4.550 0.001 0.000 0.286 94 Y C 2.234 178.157 175.900 0.038 0.000 1.145 94 Y CA 1.285 59.408 58.100 0.038 0.000 1.148 94 Y CB -0.443 38.024 38.460 0.012 0.000 0.981 94 Y HN 0.121 nan 8.280 nan 0.000 0.507 95 N N 0.344 119.111 118.700 0.110 0.000 2.120 95 N HA -0.172 4.569 4.740 0.002 0.000 0.188 95 N C 1.965 177.497 175.510 0.037 0.000 1.024 95 N CA 1.530 54.598 53.050 0.029 0.000 0.852 95 N CB -0.897 37.615 38.487 0.042 0.000 1.003 95 N HN 0.489 nan 8.380 nan 0.000 0.424 96 A N 1.522 124.412 122.820 0.116 0.000 1.902 96 A HA -0.127 4.194 4.320 0.002 0.000 0.217 96 A C 2.066 179.655 177.584 0.009 0.000 1.181 96 A CA 1.223 53.314 52.037 0.089 0.000 0.623 96 A CB -0.317 18.753 19.000 0.116 0.000 0.818 96 A HN 0.160 nan 8.150 nan 0.000 0.443 97 E N 0.038 120.222 120.200 -0.027 0.000 2.077 97 E HA -0.131 4.220 4.350 0.002 0.000 0.193 97 E C 2.072 178.603 176.600 -0.115 0.000 0.989 97 E CA 1.024 57.384 56.400 -0.066 0.000 0.800 97 E CB -0.368 29.288 29.700 -0.074 0.000 0.746 97 E HN 0.658 nan 8.360 nan 0.000 0.452 98 L N 0.450 121.552 121.223 -0.203 0.000 2.156 98 L HA -0.122 4.219 4.340 0.002 0.000 0.208 98 L C 2.606 179.411 176.870 -0.108 0.000 1.095 98 L CA 0.270 54.984 54.840 -0.209 0.000 0.770 98 L CB -0.332 41.515 42.059 -0.353 0.000 0.914 98 L HN 0.129 nan 8.230 nan 0.000 0.439 99 L N -0.225 120.955 121.223 -0.071 0.000 1.994 99 L HA -0.172 4.169 4.340 0.002 0.000 0.208 99 L C 2.416 179.270 176.870 -0.027 0.000 1.071 99 L CA 1.696 56.518 54.840 -0.030 0.000 0.745 99 L CB -0.436 41.626 42.059 0.006 0.000 0.892 99 L HN -0.110 nan 8.230 nan 0.000 0.431 100 V N -0.094 119.805 119.914 -0.025 0.000 2.287 100 V HA -0.345 3.776 4.120 0.002 0.000 0.248 100 V C 2.615 178.693 176.094 -0.026 0.000 1.053 100 V CA 2.224 64.512 62.300 -0.020 0.000 1.027 100 V CB -0.645 31.169 31.823 -0.014 0.000 0.646 100 V HN 0.469 nan 8.190 nan 0.000 0.447 101 L N -0.894 120.305 121.223 -0.039 0.000 2.012 101 L HA -0.226 4.114 4.340 0.002 0.000 0.210 101 L C 2.428 179.279 176.870 -0.030 0.000 1.073 101 L CA 1.717 56.534 54.840 -0.038 0.000 0.748 101 L CB -0.588 41.439 42.059 -0.053 0.000 0.891 101 L HN 0.319 nan 8.230 nan 0.000 0.431 102 L N -0.961 120.241 121.223 -0.035 0.000 2.027 102 L HA -0.158 4.183 4.340 0.002 0.000 0.206 102 L C 2.675 179.535 176.870 -0.017 0.000 1.074 102 L CA 0.849 55.674 54.840 -0.025 0.000 0.745 102 L CB -0.511 41.531 42.059 -0.027 0.000 0.898 102 L HN 0.172 nan 8.230 nan 0.000 0.433 103 E N 0.182 120.370 120.200 -0.020 0.000 2.153 103 E HA -0.160 4.191 4.350 0.002 0.000 0.194 103 E C 1.981 178.572 176.600 -0.016 0.000 0.988 103 E CA 0.837 57.225 56.400 -0.021 0.000 0.811 103 E CB -0.337 29.349 29.700 -0.023 0.000 0.746 103 E HN 0.389 nan 8.360 nan 0.000 0.466 104 N N 0.811 119.505 118.700 -0.011 0.000 2.106 104 N HA -0.179 4.562 4.740 0.002 0.000 0.188 104 N C 1.776 177.289 175.510 0.006 0.000 1.029 104 N CA 1.419 54.468 53.050 -0.003 0.000 0.848 104 N CB -0.383 38.101 38.487 -0.005 0.000 1.007 104 N HN 0.304 nan 8.380 nan 0.000 0.423 105 E N 1.119 121.320 120.200 0.002 0.000 2.097 105 E HA -0.163 4.188 4.350 0.002 0.000 0.196 105 E C 1.825 178.441 176.600 0.026 0.000 1.000 105 E CA 1.455 57.860 56.400 0.009 0.000 0.804 105 E CB -0.007 29.694 29.700 0.001 0.000 0.740 105 E HN 0.268 nan 8.360 nan 0.000 0.454 106 R N -0.639 119.873 120.500 0.019 0.000 2.127 106 R HA 0.058 4.399 4.340 0.002 0.000 0.217 106 R C 2.432 178.755 176.300 0.038 0.000 1.074 106 R CA 1.482 57.603 56.100 0.034 0.000 0.991 106 R CB -0.170 30.138 30.300 0.014 0.000 0.895 106 R HN 0.187 nan 8.270 nan 0.000 0.450 107 T N 1.504 116.060 114.554 0.004 0.000 2.684 107 T HA -0.123 4.228 4.350 0.002 0.000 0.267 107 T C 1.580 176.321 174.700 0.068 0.000 1.036 107 T CA 1.070 63.163 62.100 -0.011 0.000 1.148 107 T CB -0.143 68.719 68.868 -0.010 0.000 0.863 107 T HN -0.011 nan 8.240 nan 0.000 0.436 108 L N 1.403 122.678 121.223 0.086 0.000 2.083 108 L HA -0.060 4.281 4.340 0.002 0.000 0.209 108 L C 2.150 179.079 176.870 0.097 0.000 1.083 108 L CA 1.632 56.534 54.840 0.103 0.000 0.752 108 L CB -0.774 41.314 42.059 0.048 0.000 0.899 108 L HN 0.182 nan 8.230 nan 0.000 0.433 109 D N -2.376 118.086 120.400 0.102 0.000 2.234 109 D HA -0.190 4.451 4.640 0.002 0.000 0.205 109 D C 2.016 178.377 176.300 0.101 0.000 0.962 109 D CA 0.614 54.709 54.000 0.158 0.000 0.855 109 D CB 0.014 40.938 40.800 0.206 0.000 0.951 109 D HN 0.342 nan 8.370 nan 0.000 0.500 110 Y N 1.538 121.779 120.300 -0.099 0.000 2.145 110 Y HA -0.251 4.300 4.550 0.001 0.000 0.286 110 Y C 2.327 178.054 175.900 -0.289 0.000 1.145 110 Y CA 1.766 59.726 58.100 -0.234 0.000 1.148 110 Y CB -0.249 38.030 38.460 -0.302 0.000 0.981 110 Y HN 0.078 nan 8.280 nan 0.000 0.507 111 H N -0.669 118.313 119.070 -0.147 0.000 2.326 111 H HA -0.135 4.422 4.556 0.002 0.000 0.301 111 H C 1.929 177.085 175.328 -0.285 0.000 1.081 111 H CA 1.661 57.581 56.048 -0.214 0.000 1.334 111 H CB -0.590 29.099 29.762 -0.121 0.000 1.385 111 H HN 0.394 nan 8.280 nan 0.000 0.504 112 D N 0.267 120.621 120.400 -0.077 0.000 2.116 112 D HA -0.157 4.484 4.640 0.002 0.000 0.193 112 D C 2.439 178.580 176.300 -0.265 0.000 0.998 112 D CA 1.610 55.545 54.000 -0.108 0.000 0.836 112 D CB -0.196 40.635 40.800 0.050 0.000 0.951 112 D HN 0.203 nan 8.370 nan 0.000 0.449 113 S N -0.383 115.006 115.700 -0.518 0.000 2.374 113 S HA -0.195 4.276 4.470 0.002 0.000 0.227 113 S C 1.833 176.054 174.600 -0.631 0.000 1.037 113 S CA 1.507 59.142 58.200 -0.941 0.000 1.024 113 S CB -0.322 62.093 63.200 -1.308 0.000 0.861 113 S HN 0.236 nan 8.310 nan 0.000 0.456 114 N N 0.938 119.240 118.700 -0.664 0.000 2.084 114 N HA -0.059 4.682 4.740 0.002 0.000 0.190 114 N C 1.852 176.988 175.510 -0.624 0.000 1.030 114 N CA 1.491 54.117 53.050 -0.706 0.000 0.849 114 N CB -0.922 36.965 38.487 -0.999 0.000 1.012 114 N HN 0.310 nan 8.380 nan 0.000 0.423 115 V N 1.691 121.258 119.914 -0.578 0.000 2.261 115 V HA -0.246 3.875 4.120 0.002 0.000 0.246 115 V C 2.471 178.458 176.094 -0.180 0.000 1.047 115 V CA 1.735 63.804 62.300 -0.385 0.000 1.015 115 V CB -0.488 31.154 31.823 -0.303 0.000 0.642 115 V HN 0.311 nan 8.190 nan 0.000 0.446 116 K N 0.901 121.212 120.400 -0.149 0.000 2.063 116 K HA -0.216 4.105 4.320 0.002 0.000 0.208 116 K C 1.782 178.436 176.600 0.089 0.000 1.048 116 K CA 2.118 58.433 56.287 0.047 0.000 0.928 116 K CB -0.381 32.159 32.500 0.067 0.000 0.713 116 K HN 0.443 nan 8.250 nan 0.000 0.442 117 N N 0.294 118.956 118.700 -0.064 0.000 2.331 117 N HA -0.111 4.630 4.740 0.002 0.000 0.180 117 N C 1.490 177.001 175.510 0.001 0.000 1.019 117 N CA 0.851 53.876 53.050 -0.041 0.000 0.881 117 N CB -0.183 38.227 38.487 -0.128 0.000 0.972 117 N HN 0.168 nan 8.380 nan 0.000 0.435 118 L N -0.160 121.049 121.223 -0.023 0.000 2.072 118 L HA -0.052 4.289 4.340 0.002 0.000 0.205 118 L C 2.103 179.065 176.870 0.153 0.000 1.079 118 L CA 1.287 56.144 54.840 0.030 0.000 0.752 118 L CB -0.828 41.195 42.059 -0.060 0.000 0.906 118 L HN 0.093 nan 8.230 nan 0.000 0.436 119 Y N 0.613 120.972 120.300 0.099 0.000 2.128 119 Y HA -0.286 4.265 4.550 0.001 0.000 0.284 119 Y C 2.461 178.491 175.900 0.217 0.000 1.154 119 Y CA 2.285 60.521 58.100 0.227 0.000 1.149 119 Y CB -0.081 38.547 38.460 0.279 0.000 0.976 119 Y HN 0.320 nan 8.280 nan 0.000 0.505 120 E N -0.313 120.011 120.200 0.207 0.000 2.204 120 E HA -0.186 4.164 4.350 0.002 0.000 0.194 120 E C 2.151 178.749 176.600 -0.003 0.000 0.989 120 E CA 0.535 56.987 56.400 0.087 0.000 0.824 120 E CB -0.061 29.717 29.700 0.129 0.000 0.756 120 E HN 0.303 nan 8.360 nan 0.000 0.477 121 K N 0.805 121.212 120.400 0.013 0.000 2.147 121 K HA -0.117 4.204 4.320 0.002 0.000 0.205 121 K C 1.905 178.467 176.600 -0.062 0.000 1.049 121 K CA 0.806 57.092 56.287 -0.002 0.000 0.936 121 K CB 0.144 32.666 32.500 0.037 0.000 0.722 121 K HN 0.035 nan 8.250 nan 0.000 0.446 122 V N 0.656 120.496 119.914 -0.123 0.000 2.331 122 V HA -0.110 4.011 4.120 0.002 0.000 0.242 122 V C 2.531 178.295 176.094 -0.550 0.000 1.034 122 V CA 1.384 63.494 62.300 -0.318 0.000 1.027 122 V CB -0.476 31.159 31.823 -0.313 0.000 0.667 122 V HN 0.336 nan 8.190 nan 0.000 0.457 123 R N 0.130 120.333 120.500 -0.495 0.000 2.117 123 R HA -0.200 4.141 4.340 0.002 0.000 0.243 123 R C 2.480 178.651 176.300 -0.214 0.000 1.143 123 R CA 1.906 57.799 56.100 -0.345 0.000 0.968 123 R CB -0.432 29.826 30.300 -0.069 0.000 0.863 123 R HN 0.442 nan 8.270 nan 0.000 0.444 124 S N -0.060 115.549 115.700 -0.151 0.000 2.400 124 S HA -0.182 4.289 4.470 0.002 0.000 0.232 124 S C 1.773 176.317 174.600 -0.092 0.000 1.025 124 S CA 1.460 59.606 58.200 -0.090 0.000 0.993 124 S CB -0.007 63.162 63.200 -0.051 0.000 0.808 124 S HN 0.475 nan 8.310 nan 0.000 0.478 125 Q N -0.305 119.419 119.800 -0.126 0.000 2.134 125 Q HA 0.196 4.537 4.340 0.002 0.000 0.195 125 Q C 2.097 178.086 176.000 -0.019 0.000 0.958 125 Q CA 0.842 56.618 55.803 -0.045 0.000 0.840 125 Q CB 0.016 28.709 28.738 -0.076 0.000 0.918 125 Q HN 0.486 nan 8.270 nan 0.000 0.467 126 L N 0.103 121.170 121.223 -0.260 0.000 2.131 126 L HA -0.024 4.317 4.340 0.002 0.000 0.206 126 L C 0.870 177.796 176.870 0.093 0.000 1.087 126 L CA 0.523 55.227 54.840 -0.227 0.000 0.767 126 L CB -0.421 41.306 42.059 -0.553 0.000 0.917 126 L HN 0.132 nan 8.230 nan 0.000 0.441 127 K N 0.217 120.599 120.400 -0.029 0.000 1.779 127 K HA -0.316 4.005 4.320 0.002 0.000 0.128 127 K C 0.735 177.422 176.600 0.145 0.000 1.288 127 K CA 1.835 58.134 56.287 0.020 0.000 0.398 127 K CB -1.105 31.329 32.500 -0.111 0.000 0.609 127 K HN 0.408 nan 8.250 nan 0.000 0.874 128 N N 1.503 120.357 118.700 0.257 0.000 2.322 128 N HA 0.039 4.780 4.740 0.002 0.000 0.216 128 N C 0.150 175.923 175.510 0.439 0.000 1.144 128 N CA 0.453 53.690 53.050 0.311 0.000 0.830 128 N CB -0.041 38.591 38.487 0.242 0.000 1.034 128 N HN 0.278 nan 8.380 nan 0.000 0.484 129 N N 0.093 119.073 118.700 0.466 0.000 2.467 129 N HA 0.161 4.902 4.740 0.002 0.000 0.184 129 N C -0.265 175.453 175.510 0.346 0.000 1.106 129 N CA 0.293 53.635 53.050 0.487 0.000 0.892 129 N CB 0.493 39.304 38.487 0.541 0.000 0.969 129 N HN 0.502 nan 8.380 nan 0.000 0.454 130 A N -0.360 122.509 122.820 0.081 0.000 2.498 130 A HA 0.486 4.807 4.320 0.002 0.000 0.298 130 A C -0.579 176.859 177.584 -0.243 0.000 1.075 130 A CA -0.717 51.137 52.037 -0.305 0.000 0.714 130 A CB 1.813 20.470 19.000 -0.573 0.000 1.299 130 A HN -0.048 nan 8.150 nan 0.000 0.407 131 K N 1.333 121.447 120.400 -0.475 0.000 2.227 131 K HA 0.233 4.554 4.320 0.002 0.000 0.280 131 K C -0.641 175.889 176.600 -0.117 0.000 1.041 131 K CA -0.134 56.000 56.287 -0.254 0.000 0.905 131 K CB 0.659 32.949 32.500 -0.350 0.000 1.068 131 K HN 0.776 nan 8.250 nan 0.000 0.470 132 E N 4.411 124.582 120.200 -0.047 0.000 2.159 132 E HA 0.004 4.354 4.350 0.002 0.000 0.272 132 E C 0.731 177.253 176.600 -0.131 0.000 1.138 132 E CA -0.035 56.279 56.400 -0.144 0.000 0.915 132 E CB 0.451 30.104 29.700 -0.078 0.000 1.028 132 E HN 0.553 nan 8.360 nan 0.000 0.423 133 I N 2.675 123.148 120.570 -0.161 0.000 2.761 133 I HA -0.008 4.163 4.170 0.002 0.000 0.261 133 I C 1.120 177.189 176.117 -0.080 0.000 1.198 133 I CA 0.604 61.848 61.300 -0.094 0.000 1.482 133 I CB -0.161 37.798 38.000 -0.070 0.000 1.100 133 I HN 0.723 nan 8.210 nan 0.000 0.445 134 G N 0.826 109.558 108.800 -0.113 0.000 2.746 134 G HA2 -0.274 3.687 3.960 0.002 0.000 0.685 134 G HA3 -0.274 3.687 3.960 0.002 0.000 0.685 134 G C 0.237 175.123 174.900 -0.025 0.000 1.350 134 G CA -0.170 44.882 45.100 -0.081 0.000 0.837 134 G HN 0.297 nan 8.290 nan 0.000 0.564 135 N N -1.126 117.594 118.700 0.033 0.000 2.800 135 N HA 0.041 4.781 4.740 0.002 0.000 0.250 135 N C 1.814 177.354 175.510 0.049 0.000 1.078 135 N CA 3.174 56.250 53.050 0.042 0.000 0.804 135 N CB -1.134 37.375 38.487 0.037 0.000 1.135 135 N HN 2.746 nan 8.380 nan 0.000 0.565 136 G N -2.003 106.828 108.800 0.051 0.000 2.143 136 G HA2 -0.307 3.654 3.960 0.002 0.000 0.248 136 G HA3 -0.307 3.654 3.960 0.002 0.000 0.248 136 G C 0.301 175.318 174.900 0.196 0.000 0.991 136 G CA 0.429 45.615 45.100 0.143 0.000 0.689 136 G HN 0.648 nan 8.290 nan 0.000 0.522 137 C N -0.231 119.073 119.300 0.007 0.000 2.376 137 C HA 0.826 5.287 4.460 0.002 0.000 0.335 137 C C 0.048 174.842 174.990 -0.326 0.000 1.229 137 C CA -0.841 58.170 59.018 -0.012 0.000 1.867 137 C CB 0.562 28.344 27.740 0.069 0.000 2.319 137 C HN 0.313 nan 8.230 nan 0.000 0.515 138 F N 1.409 121.340 119.950 -0.033 0.000 2.482 138 F HA 0.449 4.976 4.527 0.001 0.000 0.331 138 F C 0.276 175.884 175.800 -0.320 0.000 1.115 138 F CA -0.480 57.372 58.000 -0.246 0.000 0.955 138 F CB 1.044 39.775 39.000 -0.449 0.000 1.136 138 F HN 0.536 nan 8.300 nan 0.000 0.452 139 E N 3.409 123.493 120.200 -0.194 0.000 2.134 139 E HA 0.360 4.711 4.350 0.002 0.000 0.278 139 E C -1.279 175.076 176.600 -0.409 0.000 0.959 139 E CA -0.636 55.633 56.400 -0.218 0.000 0.783 139 E CB 0.801 30.396 29.700 -0.174 0.000 1.095 139 E HN 0.410 nan 8.360 nan 0.000 0.399 140 F N 3.099 122.899 119.950 -0.250 0.000 2.484 140 F HA 0.076 4.604 4.527 0.002 0.000 0.360 140 F C 0.589 176.212 175.800 -0.294 0.000 1.101 140 F CA -0.075 57.710 58.000 -0.359 0.000 1.251 140 F CB 0.436 39.120 39.000 -0.527 0.000 1.132 140 F HN 0.625 nan 8.300 nan 0.000 0.570 141 Y N 0.800 121.149 120.300 0.082 0.000 2.471 141 Y HA 0.069 4.620 4.550 0.002 0.000 0.286 141 Y C 0.337 176.343 175.900 0.178 0.000 1.188 141 Y CA -0.139 58.034 58.100 0.121 0.000 1.286 141 Y CB -1.272 37.277 38.460 0.148 0.000 1.072 141 Y HN 0.567 nan 8.280 nan 0.000 0.517 142 H N -3.719 115.508 119.070 0.261 0.000 2.966 142 H HA 0.480 5.037 4.556 0.002 0.000 0.330 142 H C -0.923 174.426 175.328 0.036 0.000 1.292 142 H CA -1.587 54.549 56.048 0.147 0.000 1.127 142 H CB 0.751 30.603 29.762 0.150 0.000 1.863 142 H HN -0.311 nan 8.280 nan 0.000 0.543 143 K N 0.613 121.110 120.400 0.160 0.000 2.368 143 K HA 0.306 4.627 4.320 0.002 0.000 0.282 143 K C -1.046 175.514 176.600 -0.066 0.000 1.035 143 K CA -0.240 56.054 56.287 0.013 0.000 0.973 143 K CB 0.779 33.306 32.500 0.045 0.000 0.957 143 K HN 0.590 nan 8.250 nan 0.000 0.474 144 c N 5.446 123.854 118.600 -0.321 0.000 2.534 144 c HA 0.190 4.761 4.570 0.002 0.000 0.309 144 c C -0.384 173.502 174.090 -0.339 0.000 1.072 144 c CA -0.952 55.087 56.329 -0.483 0.000 1.441 144 c CB -0.987 40.809 42.510 -1.189 0.000 1.906 144 c HN 0.902 nan 8.230 nan 0.000 0.429 145 D N 3.582 123.862 120.400 -0.199 0.000 2.414 145 D HA 0.158 4.799 4.640 0.002 0.000 0.259 145 D C 0.989 177.181 176.300 -0.181 0.000 1.269 145 D CA -0.335 53.566 54.000 -0.164 0.000 1.028 145 D CB 0.595 41.342 40.800 -0.089 0.000 1.093 145 D HN 0.347 nan 8.370 nan 0.000 0.545 146 N N -0.944 117.660 118.700 -0.161 0.000 2.149 146 N HA -0.153 4.588 4.740 0.002 0.000 0.188 146 N C 1.771 177.236 175.510 -0.075 0.000 1.019 146 N CA 2.203 55.170 53.050 -0.139 0.000 0.857 146 N CB -0.904 37.518 38.487 -0.107 0.000 0.997 146 N HN 0.751 nan 8.380 nan 0.000 0.426 147 T N -1.983 112.540 114.554 -0.051 0.000 2.821 147 T HA -0.127 4.224 4.350 0.002 0.000 0.267 147 T C 2.393 177.088 174.700 -0.009 0.000 1.046 147 T CA 1.071 63.160 62.100 -0.020 0.000 1.139 147 T CB -1.058 67.805 68.868 -0.007 0.000 0.871 147 T HN 0.378 nan 8.240 nan 0.000 0.454 148 c N 1.721 120.305 118.600 -0.025 0.000 2.432 148 c HA -0.005 4.566 4.570 0.002 0.000 0.277 148 c C 2.725 176.786 174.090 -0.048 0.000 1.249 148 c CA 0.786 57.103 56.329 -0.020 0.000 1.725 148 c CB -1.444 41.002 42.510 -0.107 0.000 2.028 148 c HN 0.474 nan 8.230 nan 0.000 0.477 149 M N 0.743 120.268 119.600 -0.126 0.000 2.106 149 M HA -0.149 4.332 4.480 0.002 0.000 0.259 149 M C 2.033 178.294 176.300 -0.064 0.000 1.068 149 M CA 1.888 57.120 55.300 -0.112 0.000 1.100 149 M CB -1.531 31.004 32.600 -0.108 0.000 1.351 149 M HN 0.579 nan 8.290 nan 0.000 0.404 150 E N -0.235 119.945 120.200 -0.033 0.000 2.216 150 E HA -0.095 4.256 4.350 0.002 0.000 0.192 150 E C 2.003 178.607 176.600 0.007 0.000 0.988 150 E CA 1.227 57.617 56.400 -0.018 0.000 0.834 150 E CB -0.049 29.654 29.700 0.005 0.000 0.772 150 E HN 0.573 nan 8.360 nan 0.000 0.479 151 S N 0.573 116.297 115.700 0.040 0.000 2.399 151 S HA -0.132 4.339 4.470 0.002 0.000 0.231 151 S C 2.155 176.825 174.600 0.117 0.000 1.022 151 S CA 1.072 59.324 58.200 0.087 0.000 0.983 151 S CB -0.415 62.855 63.200 0.117 0.000 0.803 151 S HN 0.057 nan 8.310 nan 0.000 0.480 152 V N 2.017 121.986 119.914 0.090 0.000 2.379 152 V HA -0.069 4.052 4.120 0.002 0.000 0.245 152 V C 2.655 178.712 176.094 -0.061 0.000 1.044 152 V CA 1.918 64.232 62.300 0.023 0.000 1.036 152 V CB -0.715 31.077 31.823 -0.052 0.000 0.664 152 V HN 0.477 nan 8.190 nan 0.000 0.453 153 K N 1.539 121.854 120.400 -0.141 0.000 2.209 153 K HA -0.133 4.188 4.320 0.002 0.000 0.204 153 K C 1.166 177.777 176.600 0.018 0.000 1.048 153 K CA 1.571 57.738 56.287 -0.201 0.000 0.940 153 K CB -0.219 32.117 32.500 -0.274 0.000 0.729 153 K HN 0.704 nan 8.250 nan 0.000 0.451 154 N N -1.086 117.636 118.700 0.036 0.000 2.328 154 N HA 0.104 4.845 4.740 0.002 0.000 0.247 154 N C 0.463 176.013 175.510 0.067 0.000 1.165 154 N CA 0.301 53.391 53.050 0.067 0.000 0.873 154 N CB 0.919 39.444 38.487 0.064 0.000 1.125 154 N HN 0.124 nan 8.380 nan 0.000 0.513 155 G N -0.131 108.710 108.800 0.069 0.000 2.148 155 G HA2 -0.308 3.653 3.960 0.002 0.000 0.254 155 G HA3 -0.308 3.653 3.960 0.002 0.000 0.254 155 G C 0.454 175.409 174.900 0.092 0.000 0.981 155 G CA 0.708 45.852 45.100 0.075 0.000 0.670 155 G HN 0.752 nan 8.290 nan 0.000 0.528 156 T N -2.514 112.102 114.554 0.102 0.000 3.269 156 T HA 0.476 4.827 4.350 0.002 0.000 0.269 156 T C 0.350 175.132 174.700 0.135 0.000 0.993 156 T CA -0.332 61.826 62.100 0.097 0.000 0.909 156 T CB 0.217 69.122 68.868 0.062 0.000 1.115 156 T HN 0.650 nan 8.240 nan 0.000 0.543 157 Y N 2.393 122.729 120.300 0.060 0.000 2.526 157 Y HA 0.270 4.821 4.550 0.001 0.000 0.330 157 Y C 0.191 176.172 175.900 0.135 0.000 1.156 157 Y CA -0.671 57.488 58.100 0.098 0.000 1.419 157 Y CB 0.544 39.062 38.460 0.097 0.000 1.250 157 Y HN 0.206 nan 8.280 nan 0.000 0.540 158 D N 6.178 126.315 120.400 -0.438 0.000 2.479 158 D HA -0.044 4.597 4.640 0.002 0.000 0.218 158 D C 0.448 176.490 176.300 -0.430 0.000 1.131 158 D CA -0.028 53.789 54.000 -0.304 0.000 0.916 158 D CB 0.161 40.825 40.800 -0.227 0.000 1.022 158 D HN 0.832 nan 8.370 nan 0.000 0.515 159 Y N 5.739 125.918 120.300 -0.202 0.000 2.097 159 Y HA -0.128 4.423 4.550 0.002 0.000 0.282 159 Y C -1.099 174.806 175.900 0.008 0.000 1.152 159 Y CA 1.755 59.880 58.100 0.042 0.000 1.136 159 Y CB -0.922 37.651 38.460 0.188 0.000 0.975 159 Y HN 0.358 nan 8.280 nan 0.000 0.498 160 P HA -0.185 nan 4.420 nan 0.000 0.217 160 P C 1.227 178.367 177.300 -0.266 0.000 1.150 160 P CA 2.179 65.192 63.100 -0.145 0.000 0.832 160 P CB -0.159 31.527 31.700 -0.024 0.000 0.787 161 K N -1.176 119.028 120.400 -0.327 0.000 2.144 161 K HA -0.211 4.110 4.320 0.002 0.000 0.209 161 K C 1.073 177.263 176.600 -0.683 0.000 1.047 161 K CA 1.698 57.661 56.287 -0.539 0.000 0.927 161 K CB -0.345 31.708 32.500 -0.745 0.000 0.716 161 K HN 0.208 nan 8.250 nan 0.000 0.454 162 Y N -0.874 119.188 120.300 -0.396 0.000 2.481 162 Y HA 0.109 4.659 4.550 0.002 0.000 0.247 162 Y C 2.107 177.815 175.900 -0.320 0.000 1.151 162 Y CA 0.163 58.000 58.100 -0.438 0.000 1.238 162 Y CB 0.471 38.444 38.460 -0.812 0.000 1.179 162 Y HN 0.118 nan 8.280 nan 0.000 0.524 163 S N 0.008 115.559 115.700 -0.248 0.000 2.370 163 S HA -0.254 4.217 4.470 0.002 0.000 0.226 163 S C 1.678 176.226 174.600 -0.087 0.000 1.033 163 S CA 1.700 59.751 58.200 -0.248 0.000 1.011 163 S CB -0.320 62.670 63.200 -0.350 0.000 0.852 163 S HN 0.520 nan 8.310 nan 0.000 0.457 164 E N 1.225 121.378 120.200 -0.079 0.000 2.051 164 E HA -0.156 4.195 4.350 0.002 0.000 0.192 164 E C 2.271 178.868 176.600 -0.006 0.000 0.991 164 E CA 1.249 57.626 56.400 -0.039 0.000 0.799 164 E CB -0.187 29.484 29.700 -0.049 0.000 0.748 164 E HN 0.754 nan 8.360 nan 0.000 0.449 165 E N 0.387 120.593 120.200 0.011 0.000 2.058 165 E HA -0.255 4.096 4.350 0.002 0.000 0.194 165 E C 2.012 178.682 176.600 0.117 0.000 0.997 165 E CA 1.129 57.571 56.400 0.069 0.000 0.801 165 E CB -0.096 29.668 29.700 0.106 0.000 0.746 165 E HN 0.237 nan 8.360 nan 0.000 0.450 166 A N 1.883 124.798 122.820 0.157 0.000 1.865 166 A HA -0.266 4.055 4.320 0.002 0.000 0.217 166 A C 2.116 179.716 177.584 0.027 0.000 1.191 166 A CA 2.333 54.503 52.037 0.221 0.000 0.623 166 A CB -0.669 18.525 19.000 0.323 0.000 0.826 166 A HN 0.385 nan 8.150 nan 0.000 0.444 167 K N -0.272 120.125 120.400 -0.005 0.000 2.211 167 K HA 0.047 4.368 4.320 0.002 0.000 0.203 167 K C 1.738 178.294 176.600 -0.073 0.000 1.050 167 K CA 1.303 57.551 56.287 -0.065 0.000 0.945 167 K CB -0.437 32.048 32.500 -0.023 0.000 0.732 167 K HN 0.392 nan 8.250 nan 0.000 0.451 168 L N 1.313 122.517 121.223 -0.031 0.000 1.994 168 L HA -0.176 4.165 4.340 0.002 0.000 0.208 168 L C 1.783 178.634 176.870 -0.030 0.000 1.071 168 L CA 1.353 56.181 54.840 -0.020 0.000 0.745 168 L CB -0.487 41.576 42.059 0.006 0.000 0.892 168 L HN 0.329 nan 8.230 nan 0.000 0.431 169 N N -0.454 118.236 118.700 -0.018 0.000 2.453 169 N HA -0.149 4.592 4.740 0.002 0.000 0.183 169 N C 1.766 177.204 175.510 -0.119 0.000 1.041 169 N CA 0.743 53.793 53.050 0.001 0.000 0.900 169 N CB -0.202 38.359 38.487 0.123 0.000 0.961 169 N HN 0.249 nan 8.380 nan 0.000 0.443 170 R N 0.818 121.127 120.500 -0.318 0.000 2.200 170 R HA 0.044 4.385 4.340 0.002 0.000 0.208 170 R C 1.330 177.500 176.300 -0.216 0.000 1.033 170 R CA 0.726 56.502 56.100 -0.540 0.000 1.000 170 R CB 0.331 30.215 30.300 -0.693 0.000 0.906 170 R HN 0.315 nan 8.270 nan 0.000 0.462 171 E N -0.027 120.097 120.200 -0.126 0.000 2.021 171 E HA -0.083 4.268 4.350 0.002 0.000 0.189 171 E C 0.544 177.126 176.600 -0.030 0.000 0.980 171 E CA 0.501 56.865 56.400 -0.060 0.000 0.803 171 E CB 0.011 29.686 29.700 -0.041 0.000 0.766 171 E HN 0.277 nan 8.360 nan 0.000 0.449 172 E N 0.000 120.188 120.200 -0.020 0.000 2.725 172 E HA 0.000 4.351 4.350 0.002 0.000 0.291 172 E CA 0.000 56.404 56.400 0.006 0.000 0.976 172 E CB 0.000 29.709 29.700 0.015 0.000 0.812 172 E HN 0.000 nan 8.360 nan 0.000 0.440