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 3m5i_1_D DATA FIRST_RESID 1 DATA SEQUENCE GLFGAIAGFI ENGWEGLING WYGFRHQNAQ GEGTAADYKS TQSAIDQITG DATA SEQUENCE KLNRLIGKTN QQFELIDNEF NEIEQQIGNV INWTRDAMTE IWSYNAELLV DATA SEQUENCE AMENQHTIDL ADSEMSKLYE RVKKQLRENA EEDGTGCFEI FHKcDDQcME DATA SEQUENCE SIRNNTYDHT QYRTESLQNR IQ 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 4.013 3.960 0.088 0.000 0.244 1 G C 0.000 174.848 174.900 -0.086 0.000 0.946 1 G CA 0.000 45.081 45.100 -0.031 0.000 0.502 2 L N 0.894 122.023 121.223 -0.157 0.000 2.492 2 L HA 0.205 4.598 4.340 0.088 0.000 0.223 2 L C 1.601 178.097 176.870 -0.623 0.000 1.132 2 L CA 0.723 55.305 54.840 -0.429 0.000 0.850 2 L CB -0.128 41.556 42.059 -0.626 0.000 0.966 2 L HN 0.552 nan 8.230 nan 0.000 0.454 3 F N -0.840 119.081 119.950 -0.049 0.000 2.720 3 F HA 0.310 4.871 4.527 0.056 0.000 0.301 3 F C 1.759 177.528 175.800 -0.052 0.000 1.103 3 F CA 0.431 58.408 58.000 -0.037 0.000 1.291 3 F CB 0.153 39.130 39.000 -0.039 0.000 1.086 3 F HN 0.054 nan 8.300 nan 0.000 0.592 4 G N 0.557 109.358 108.800 0.002 0.000 2.147 4 G HA2 -0.214 3.798 3.960 0.088 0.000 0.244 4 G HA3 -0.214 3.798 3.960 0.088 0.000 0.244 4 G C 0.842 175.514 174.900 -0.381 0.000 1.005 4 G CA 0.379 45.426 45.100 -0.089 0.000 0.713 4 G HN 0.581 nan 8.290 nan 0.000 0.515 5 A N -0.599 121.919 122.820 -0.504 0.000 1.997 5 A HA 0.700 5.072 4.320 0.088 0.000 0.214 5 A C 1.108 178.289 177.584 -0.671 0.000 1.458 5 A CA 0.814 52.219 52.037 -1.053 0.000 0.692 5 A CB 0.122 18.717 19.000 -0.674 0.000 1.145 5 A HN 0.745 nan 8.150 nan 0.000 0.515 6 I N 0.308 120.664 120.570 -0.356 0.000 2.452 6 I HA 0.347 4.570 4.170 0.088 0.000 0.287 6 I C 1.125 177.116 176.117 -0.210 0.000 1.079 6 I CA 0.635 61.785 61.300 -0.250 0.000 1.387 6 I CB 0.871 38.783 38.000 -0.146 0.000 1.404 6 I HN 0.604 nan 8.210 nan 0.000 0.522 7 A N 4.239 126.937 122.820 -0.204 0.000 2.860 7 A HA -0.139 4.233 4.320 0.088 0.000 0.267 7 A C 0.784 178.272 177.584 -0.159 0.000 1.421 7 A CA 1.029 52.973 52.037 -0.156 0.000 0.831 7 A CB -2.107 16.823 19.000 -0.117 0.000 1.041 7 A HN 1.022 nan 8.150 nan 0.000 0.623 8 G N -1.371 107.288 108.800 -0.235 0.000 3.377 8 G HA2 0.555 4.567 3.960 0.088 0.000 0.182 8 G HA3 0.555 4.567 3.960 0.088 0.000 0.182 8 G C 0.650 175.429 174.900 -0.202 0.000 1.166 8 G CA 0.159 45.126 45.100 -0.222 0.000 0.771 8 G HN 1.093 nan 8.290 nan 0.000 0.701 9 F N 0.561 120.444 119.950 -0.112 0.000 2.250 9 F HA 0.282 4.860 4.527 0.085 0.000 0.301 9 F C 1.062 176.789 175.800 -0.123 0.000 1.077 9 F CA -0.131 57.796 58.000 -0.121 0.000 1.348 9 F CB -0.675 38.230 39.000 -0.159 0.000 1.040 9 F HN -0.100 nan 8.300 nan 0.000 0.509 10 I N 2.087 122.453 120.570 -0.339 0.000 2.421 10 I HA 0.014 4.237 4.170 0.088 0.000 0.291 10 I C 1.605 177.627 176.117 -0.160 0.000 1.089 10 I CA -0.045 61.137 61.300 -0.197 0.000 1.354 10 I CB 1.115 38.915 38.000 -0.333 0.000 1.413 10 I HN 0.121 nan 8.210 nan 0.000 0.513 11 E N 6.506 126.663 120.200 -0.071 0.000 2.049 11 E HA -0.224 4.178 4.350 0.088 0.000 0.198 11 E C -0.009 176.539 176.600 -0.088 0.000 1.007 11 E CA 1.930 58.298 56.400 -0.053 0.000 0.809 11 E CB 0.222 29.922 29.700 -0.001 0.000 0.749 11 E HN 0.862 nan 8.360 nan 0.000 0.450 12 N N -2.369 116.260 118.700 -0.119 0.000 3.106 12 N HA 0.395 5.187 4.740 0.088 0.000 0.253 12 N C -0.342 175.006 175.510 -0.270 0.000 1.506 12 N CA -0.440 52.524 53.050 -0.143 0.000 0.876 12 N CB 0.625 39.076 38.487 -0.061 0.000 1.452 12 N HN 0.111 nan 8.380 nan 0.000 0.542 13 G N -1.824 106.838 108.800 -0.230 0.000 2.547 13 G HA2 0.429 4.441 3.960 0.088 0.000 0.291 13 G HA3 0.429 4.441 3.960 0.088 0.000 0.291 13 G C -1.210 173.618 174.900 -0.121 0.000 1.211 13 G CA -0.572 44.349 45.100 -0.299 0.000 0.950 13 G HN 0.394 nan 8.290 nan 0.000 0.504 14 W N 0.249 121.519 121.300 -0.050 0.000 2.296 14 W HA 0.416 5.130 4.660 0.091 0.000 0.316 14 W C 0.528 177.020 176.519 -0.045 0.000 1.022 14 W CA -1.159 56.164 57.345 -0.036 0.000 1.324 14 W CB 0.975 30.424 29.460 -0.019 0.000 1.227 14 W HN 0.725 nan 8.180 nan 0.000 0.409 15 E N 1.098 121.398 120.200 0.167 0.000 2.533 15 E HA 0.011 4.413 4.350 0.088 0.000 0.201 15 E C 1.585 178.220 176.600 0.058 0.000 1.097 15 E CA 0.371 56.814 56.400 0.072 0.000 0.887 15 E CB 0.204 29.928 29.700 0.040 0.000 0.855 15 E HN 0.560 nan 8.360 nan 0.000 0.540 16 G N 0.214 109.063 108.800 0.082 0.000 3.969 16 G HA2 0.108 4.120 3.960 0.088 0.000 0.291 16 G HA3 0.108 4.120 3.960 0.088 0.000 0.291 16 G C -0.329 174.606 174.900 0.060 0.000 1.016 16 G CA -0.390 44.734 45.100 0.041 0.000 0.819 16 G HN 0.043 nan 8.290 nan 0.000 0.493 17 L N 2.330 123.620 121.223 0.113 0.000 2.352 17 L HA 0.452 4.844 4.340 0.088 0.000 0.272 17 L C 1.281 178.204 176.870 0.088 0.000 1.109 17 L CA -0.948 53.971 54.840 0.131 0.000 0.952 17 L CB 0.166 42.364 42.059 0.233 0.000 1.314 17 L HN 0.241 nan 8.230 nan 0.000 0.427 18 I N -0.278 120.336 120.570 0.073 0.000 2.852 18 I HA 0.109 4.332 4.170 0.088 0.000 0.264 18 I C 1.559 177.728 176.117 0.087 0.000 1.179 18 I CA 0.739 62.078 61.300 0.065 0.000 1.480 18 I CB -0.573 37.456 38.000 0.048 0.000 1.111 18 I HN 0.385 nan 8.210 nan 0.000 0.441 19 N N 2.066 120.828 118.700 0.102 0.000 2.149 19 N HA 0.030 4.823 4.740 0.088 0.000 0.188 19 N C 1.087 176.681 175.510 0.139 0.000 1.019 19 N CA 1.470 54.593 53.050 0.121 0.000 0.857 19 N CB -0.381 38.186 38.487 0.133 0.000 0.997 19 N HN 0.634 nan 8.380 nan 0.000 0.426 20 G N -1.459 107.432 108.800 0.151 0.000 2.529 20 G HA2 0.268 4.281 3.960 0.088 0.000 0.238 20 G HA3 0.268 4.281 3.960 0.088 0.000 0.238 20 G C -0.977 174.072 174.900 0.249 0.000 1.207 20 G CA -0.447 44.763 45.100 0.183 0.000 0.928 20 G HN 0.093 nan 8.290 nan 0.000 0.495 21 W N -0.245 120.932 121.300 -0.206 0.000 2.699 21 W HA 0.467 5.177 4.660 0.083 0.000 0.265 21 W C -0.003 176.141 176.519 -0.626 0.000 1.210 21 W CA -0.042 57.004 57.345 -0.498 0.000 1.414 21 W CB -0.049 28.939 29.460 -0.787 0.000 1.043 21 W HN 0.278 nan 8.180 nan 0.000 0.599 22 Y N -0.493 119.908 120.300 0.167 0.000 2.442 22 Y HA 0.701 5.309 4.550 0.096 0.000 0.344 22 Y C 0.647 176.544 175.900 -0.005 0.000 0.976 22 Y CA -1.089 57.028 58.100 0.028 0.000 1.040 22 Y CB 1.555 39.999 38.460 -0.027 0.000 1.228 22 Y HN -0.173 nan 8.280 nan 0.000 0.451 23 G N 1.037 109.930 108.800 0.155 0.000 2.866 23 G HA2 0.722 4.735 3.960 0.088 0.000 0.289 23 G HA3 0.722 4.735 3.960 0.088 0.000 0.289 23 G C -2.175 172.707 174.900 -0.031 0.000 1.396 23 G CA -0.925 44.239 45.100 0.107 0.000 0.848 23 G HN 0.357 nan 8.290 nan 0.000 0.515 24 F N 0.061 120.220 119.950 0.348 0.000 2.477 24 F HA 0.577 5.154 4.527 0.084 0.000 0.335 24 F C 0.480 176.389 175.800 0.181 0.000 1.130 24 F CA -0.745 57.432 58.000 0.295 0.000 0.948 24 F CB 2.394 41.517 39.000 0.205 0.000 1.154 24 F HN 0.258 nan 8.300 nan 0.000 0.439 25 R N 4.452 125.113 120.500 0.269 0.000 2.275 25 R HA 0.279 4.672 4.340 0.088 0.000 0.326 25 R C -0.828 175.525 176.300 0.088 0.000 0.973 25 R CA -0.536 55.539 56.100 -0.041 0.000 0.854 25 R CB 0.388 30.373 30.300 -0.525 0.000 1.156 25 R HN 0.783 nan 8.270 nan 0.000 0.487 26 H N 2.226 121.305 119.070 0.014 0.000 2.479 26 H HA 0.360 4.968 4.556 0.086 0.000 0.335 26 H C -1.383 173.928 175.328 -0.029 0.000 1.142 26 H CA -0.908 55.145 56.048 0.007 0.000 1.234 26 H CB 2.105 31.865 29.762 -0.003 0.000 1.503 26 H HN 0.457 nan 8.280 nan 0.000 0.510 27 Q N 2.516 122.318 119.800 0.004 0.000 2.321 27 Q HA 0.304 4.696 4.340 0.088 0.000 0.270 27 Q C -1.225 174.781 176.000 0.011 0.000 1.032 27 Q CA -0.532 55.240 55.803 -0.051 0.000 0.784 27 Q CB 1.506 30.213 28.738 -0.052 0.000 1.264 27 Q HN 0.971 nan 8.270 nan 0.000 0.448 28 N N 1.504 120.213 118.700 0.014 0.000 3.439 28 N HA 0.437 5.230 4.740 0.088 0.000 0.313 28 N C -0.386 175.124 175.510 -0.001 0.000 1.598 28 N CA -0.116 52.941 53.050 0.012 0.000 0.830 28 N CB -0.078 38.433 38.487 0.040 0.000 1.849 28 N HN 0.391 nan 8.380 nan 0.000 0.598 29 A N -0.688 122.132 122.820 -0.000 0.000 2.014 29 A HA -0.076 4.297 4.320 0.088 0.000 0.218 29 A C 1.690 179.279 177.584 0.008 0.000 1.163 29 A CA 1.158 53.195 52.037 0.000 0.000 0.652 29 A CB -0.716 18.285 19.000 0.002 0.000 0.808 29 A HN 0.619 nan 8.150 nan 0.000 0.449 30 Q N -1.093 118.719 119.800 0.021 0.000 2.172 30 Q HA 0.264 4.656 4.340 0.088 0.000 0.200 30 Q C 0.918 176.930 176.000 0.020 0.000 0.964 30 Q CA 0.780 56.600 55.803 0.027 0.000 0.855 30 Q CB 0.030 28.795 28.738 0.046 0.000 0.918 30 Q HN 0.757 nan 8.270 nan 0.000 0.444 31 G N 0.652 109.458 108.800 0.010 0.000 2.355 31 G HA2 -0.116 3.896 3.960 0.088 0.000 0.619 31 G HA3 -0.116 3.896 3.960 0.088 0.000 0.619 31 G C -1.496 173.349 174.900 -0.091 0.000 1.337 31 G CA -0.862 44.221 45.100 -0.030 0.000 0.993 31 G HN 0.044 nan 8.290 nan 0.000 0.599 32 E N -0.583 119.525 120.200 -0.152 0.000 2.374 32 E HA 0.585 4.987 4.350 0.088 0.000 0.260 32 E C 0.436 176.813 176.600 -0.371 0.000 1.101 32 E CA 0.505 56.727 56.400 -0.296 0.000 0.907 32 E CB 1.326 30.894 29.700 -0.219 0.000 1.014 32 E HN 1.387 nan 8.360 nan 0.000 0.427 33 G N 0.715 109.137 108.800 -0.630 0.000 2.632 33 G HA2 0.378 4.390 3.960 0.088 0.000 0.292 33 G HA3 0.378 4.390 3.960 0.088 0.000 0.292 33 G C -1.411 173.331 174.900 -0.262 0.000 1.465 33 G CA -0.477 44.399 45.100 -0.372 0.000 0.824 33 G HN 0.400 nan 8.290 nan 0.000 0.509 34 T N 0.131 114.651 114.554 -0.058 0.000 2.881 34 T HA 0.784 5.187 4.350 0.088 0.000 0.290 34 T C 0.241 175.010 174.700 0.115 0.000 1.000 34 T CA 0.296 62.389 62.100 -0.012 0.000 0.978 34 T CB 1.593 70.365 68.868 -0.159 0.000 0.997 34 T HN 1.249 nan 8.240 nan 0.000 0.443 35 A N 2.101 125.052 122.820 0.219 0.000 2.616 35 A HA 1.063 5.435 4.320 0.088 0.000 0.253 35 A C -0.967 176.786 177.584 0.281 0.000 1.239 35 A CA -0.866 51.325 52.037 0.256 0.000 0.914 35 A CB 1.050 20.234 19.000 0.308 0.000 1.454 35 A HN 1.232 nan 8.150 nan 0.000 0.460 36 A N -0.008 122.989 122.820 0.295 0.000 2.465 36 A HA 0.562 4.935 4.320 0.088 0.000 0.292 36 A C -1.552 176.199 177.584 0.278 0.000 1.041 36 A CA -0.386 51.797 52.037 0.244 0.000 0.718 36 A CB 0.949 20.070 19.000 0.202 0.000 1.266 36 A HN 0.755 nan 8.150 nan 0.000 0.403 37 D N 1.459 121.988 120.400 0.214 0.000 2.346 37 D HA 0.243 4.936 4.640 0.088 0.000 0.260 37 D C 0.793 177.234 176.300 0.235 0.000 1.252 37 D CA 0.425 54.592 54.000 0.278 0.000 0.895 37 D CB 0.216 41.121 40.800 0.175 0.000 1.097 37 D HN 0.486 nan 8.370 nan 0.000 0.489 38 Y N 4.503 124.880 120.300 0.129 0.000 2.114 38 Y HA -0.184 4.418 4.550 0.087 0.000 0.284 38 Y C 2.186 178.117 175.900 0.050 0.000 1.143 38 Y CA 1.745 59.889 58.100 0.075 0.000 1.135 38 Y CB 0.043 38.540 38.460 0.061 0.000 0.980 38 Y HN 0.414 nan 8.280 nan 0.000 0.499 39 K N -0.240 120.291 120.400 0.218 0.000 2.089 39 K HA -0.232 4.140 4.320 0.088 0.000 0.210 39 K C 2.133 178.731 176.600 -0.003 0.000 1.048 39 K CA 2.149 58.502 56.287 0.110 0.000 0.926 39 K CB -0.345 32.232 32.500 0.128 0.000 0.714 39 K HN 0.505 nan 8.250 nan 0.000 0.448 40 S N -1.275 114.435 115.700 0.015 0.000 2.470 40 S HA -0.020 4.502 4.470 0.088 0.000 0.225 40 S C 1.822 176.447 174.600 0.043 0.000 1.006 40 S CA 0.984 59.169 58.200 -0.025 0.000 0.934 40 S CB 0.104 63.249 63.200 -0.091 0.000 0.778 40 S HN 0.212 nan 8.310 nan 0.000 0.517 41 T N 1.931 116.491 114.554 0.009 0.000 2.770 41 T HA -0.001 4.401 4.350 0.088 0.000 0.263 41 T C 1.931 176.361 174.700 -0.449 0.000 1.039 41 T CA 1.496 63.482 62.100 -0.191 0.000 1.142 41 T CB -0.356 68.367 68.868 -0.242 0.000 0.868 41 T HN 0.291 nan 8.240 nan 0.000 0.435 42 Q N 1.066 120.601 119.800 -0.441 0.000 2.079 42 Q HA -0.010 4.382 4.340 0.088 0.000 0.200 42 Q C 2.500 178.338 176.000 -0.270 0.000 0.974 42 Q CA 1.419 56.967 55.803 -0.426 0.000 0.840 42 Q CB -0.736 27.727 28.738 -0.458 0.000 0.898 42 Q HN 0.469 nan 8.270 nan 0.000 0.430 43 S N -0.902 114.686 115.700 -0.186 0.000 2.400 43 S HA -0.140 4.383 4.470 0.088 0.000 0.232 43 S C 1.761 176.278 174.600 -0.139 0.000 1.025 43 S CA 1.298 59.423 58.200 -0.125 0.000 0.993 43 S CB -0.206 62.942 63.200 -0.087 0.000 0.808 43 S HN 0.446 nan 8.310 nan 0.000 0.478 44 A N 0.591 123.296 122.820 -0.192 0.000 1.984 44 A HA 0.342 4.714 4.320 0.088 0.000 0.214 44 A C 2.071 179.440 177.584 -0.360 0.000 1.173 44 A CA 0.505 52.424 52.037 -0.196 0.000 0.673 44 A CB -0.422 18.539 19.000 -0.064 0.000 0.830 44 A HN 0.592 nan 8.150 nan 0.000 0.453 45 I N 0.203 120.454 120.570 -0.530 0.000 2.353 45 I HA -0.173 4.049 4.170 0.088 0.000 0.248 45 I C 1.354 177.343 176.117 -0.213 0.000 1.119 45 I CA 1.124 62.135 61.300 -0.481 0.000 1.417 45 I CB -0.257 37.419 38.000 -0.540 0.000 1.078 45 I HN 0.255 nan 8.210 nan 0.000 0.421 46 D N 0.573 120.873 120.400 -0.168 0.000 2.178 46 D HA -0.173 4.519 4.640 0.088 0.000 0.202 46 D C 2.092 178.365 176.300 -0.046 0.000 0.974 46 D CA 1.017 54.965 54.000 -0.087 0.000 0.841 46 D CB -0.255 40.501 40.800 -0.073 0.000 0.953 46 D HN 0.477 nan 8.370 nan 0.000 0.478 47 Q N -0.304 119.468 119.800 -0.045 0.000 2.245 47 Q HA -0.003 4.390 4.340 0.088 0.000 0.201 47 Q C 1.979 178.000 176.000 0.035 0.000 0.955 47 Q CA 0.450 56.257 55.803 0.007 0.000 0.870 47 Q CB 0.231 28.976 28.738 0.012 0.000 0.945 47 Q HN 0.253 nan 8.270 nan 0.000 0.461 48 I N 0.212 120.794 120.570 0.020 0.000 2.333 48 I HA -0.176 4.047 4.170 0.088 0.000 0.246 48 I C 2.182 178.322 176.117 0.039 0.000 1.106 48 I CA 1.292 62.628 61.300 0.060 0.000 1.411 48 I CB -0.221 37.852 38.000 0.121 0.000 1.082 48 I HN 0.071 nan 8.210 nan 0.000 0.420 49 T N 0.087 114.645 114.554 0.007 0.000 2.684 49 T HA -0.154 4.248 4.350 0.088 0.000 0.267 49 T C 1.974 176.682 174.700 0.013 0.000 1.036 49 T CA 1.563 63.666 62.100 0.006 0.000 1.148 49 T CB -0.907 67.952 68.868 -0.016 0.000 0.863 49 T HN 0.537 nan 8.240 nan 0.000 0.436 50 G N 1.278 110.085 108.800 0.012 0.000 2.450 50 G HA2 -0.222 3.791 3.960 0.088 0.000 0.220 50 G HA3 -0.222 3.791 3.960 0.088 0.000 0.220 50 G C 1.614 176.532 174.900 0.029 0.000 1.130 50 G CA 0.752 45.863 45.100 0.019 0.000 0.760 50 G HN 0.430 nan 8.290 nan 0.000 0.557 51 K N -0.520 119.905 120.400 0.042 0.000 2.097 51 K HA 0.124 4.497 4.320 0.088 0.000 0.205 51 K C 2.433 179.056 176.600 0.038 0.000 1.050 51 K CA 0.621 56.937 56.287 0.048 0.000 0.938 51 K CB -0.179 32.363 32.500 0.069 0.000 0.718 51 K HN 0.264 nan 8.250 nan 0.000 0.442 52 L N 0.594 121.837 121.223 0.034 0.000 2.179 52 L HA -0.114 4.279 4.340 0.088 0.000 0.208 52 L C 1.619 178.502 176.870 0.021 0.000 1.096 52 L CA 1.026 55.882 54.840 0.027 0.000 0.779 52 L CB -0.302 41.774 42.059 0.028 0.000 0.922 52 L HN 0.228 nan 8.230 nan 0.000 0.443 53 N N 0.151 118.863 118.700 0.019 0.000 2.104 53 N HA -0.237 4.555 4.740 0.088 0.000 0.190 53 N C 1.792 177.312 175.510 0.017 0.000 1.024 53 N CA 1.425 54.485 53.050 0.016 0.000 0.853 53 N CB -0.105 38.391 38.487 0.014 0.000 1.008 53 N HN 0.388 nan 8.380 nan 0.000 0.424 54 R N 0.740 121.252 120.500 0.020 0.000 2.148 54 R HA 0.019 4.411 4.340 0.088 0.000 0.223 54 R C 1.530 177.844 176.300 0.023 0.000 1.088 54 R CA 0.974 57.087 56.100 0.022 0.000 0.985 54 R CB -0.324 29.990 30.300 0.023 0.000 0.880 54 R HN 0.228 nan 8.270 nan 0.000 0.451 55 L N 0.379 121.616 121.223 0.022 0.000 2.354 55 L HA 0.262 4.654 4.340 0.088 0.000 0.212 55 L C 0.597 177.473 176.870 0.010 0.000 1.091 55 L CA -0.152 54.700 54.840 0.020 0.000 0.828 55 L CB 0.006 42.078 42.059 0.022 0.000 0.973 55 L HN 0.078 nan 8.230 nan 0.000 0.461 56 I N 0.349 120.925 120.570 0.010 0.000 2.566 56 I HA 0.307 4.529 4.170 0.088 0.000 0.303 56 I C 1.310 177.429 176.117 0.003 0.000 0.983 56 I CA 0.001 61.303 61.300 0.004 0.000 1.235 56 I CB 0.685 38.689 38.000 0.006 0.000 1.386 56 I HN 0.274 nan 8.210 nan 0.000 0.494 57 G N 4.285 113.084 108.800 -0.001 0.000 2.198 57 G HA2 -0.287 3.725 3.960 0.088 0.000 0.260 57 G HA3 -0.287 3.725 3.960 0.088 0.000 0.260 57 G C 0.452 175.352 174.900 0.001 0.000 1.025 57 G CA -0.031 45.069 45.100 -0.000 0.000 0.769 57 G HN 0.618 nan 8.290 nan 0.000 0.507 58 K N 1.026 121.424 120.400 -0.002 0.000 2.412 58 K HA 0.300 4.672 4.320 0.088 0.000 0.281 58 K C 0.580 177.180 176.600 -0.001 0.000 1.027 58 K CA 0.323 56.611 56.287 0.001 0.000 0.989 58 K CB 0.337 32.835 32.500 -0.003 0.000 0.935 58 K HN 0.184 nan 8.250 nan 0.000 0.475 59 T N 3.845 118.403 114.554 0.007 0.000 2.761 59 T HA 0.116 4.519 4.350 0.088 0.000 0.296 59 T C -0.186 174.523 174.700 0.015 0.000 0.934 59 T CA -0.537 61.568 62.100 0.009 0.000 1.091 59 T CB 0.205 69.080 68.868 0.011 0.000 0.896 59 T HN 0.487 nan 8.240 nan 0.000 0.515 60 N N 2.262 120.972 118.700 0.016 0.000 2.492 60 N HA 0.357 5.150 4.740 0.088 0.000 0.289 60 N C -0.076 175.473 175.510 0.065 0.000 1.133 60 N CA -0.990 52.083 53.050 0.037 0.000 0.961 60 N CB 0.899 39.395 38.487 0.015 0.000 1.186 60 N HN 0.612 nan 8.380 nan 0.000 0.493 61 Q N -0.260 119.610 119.800 0.116 0.000 2.306 61 Q HA 0.170 4.562 4.340 0.088 0.000 0.241 61 Q C -0.501 175.550 176.000 0.084 0.000 0.948 61 Q CA -0.623 55.215 55.803 0.058 0.000 0.886 61 Q CB 1.008 29.739 28.738 -0.011 0.000 1.227 61 Q HN 0.448 nan 8.270 nan 0.000 0.457 62 Q N 1.177 120.941 119.800 -0.059 0.000 2.352 62 Q HA 0.235 4.628 4.340 0.088 0.000 0.260 62 Q C -1.539 174.335 176.000 -0.211 0.000 0.976 62 Q CA 0.153 55.935 55.803 -0.034 0.000 0.881 62 Q CB 0.473 29.177 28.738 -0.058 0.000 1.235 62 Q HN 0.583 nan 8.270 nan 0.000 0.419 63 F N 1.726 121.667 119.950 -0.016 0.000 2.556 63 F HA 0.325 4.905 4.527 0.087 0.000 0.314 63 F C -0.075 175.716 175.800 -0.015 0.000 1.106 63 F CA -0.764 57.228 58.000 -0.013 0.000 0.911 63 F CB 1.899 40.888 39.000 -0.018 0.000 1.190 63 F HN 0.481 nan 8.300 nan 0.000 0.448 64 E N 2.522 122.799 120.200 0.128 0.000 2.239 64 E HA 0.471 4.873 4.350 0.088 0.000 0.261 64 E C -0.873 175.772 176.600 0.076 0.000 1.016 64 E CA -1.120 55.323 56.400 0.071 0.000 0.882 64 E CB 1.884 31.600 29.700 0.026 0.000 1.190 64 E HN 0.442 nan 8.360 nan 0.000 0.415 65 L N 2.263 123.508 121.223 0.037 0.000 2.455 65 L HA 0.055 4.448 4.340 0.088 0.000 0.272 65 L C 1.055 177.939 176.870 0.023 0.000 1.174 65 L CA 0.413 55.263 54.840 0.018 0.000 0.869 65 L CB 0.226 42.278 42.059 -0.012 0.000 1.130 65 L HN 0.618 nan 8.230 nan 0.000 0.474 66 I N -1.692 118.893 120.570 0.025 0.000 4.181 66 I HA 0.215 4.438 4.170 0.088 0.000 0.331 66 I C 0.191 176.317 176.117 0.015 0.000 1.312 66 I CA -0.294 61.023 61.300 0.029 0.000 1.146 66 I CB 0.351 38.380 38.000 0.049 0.000 1.074 66 I HN 0.492 nan 8.210 nan 0.000 0.402 67 D N 0.714 121.113 120.400 -0.002 0.000 2.758 67 D HA 0.353 5.046 4.640 0.088 0.000 0.262 67 D C -0.926 175.348 176.300 -0.043 0.000 1.113 67 D CA -0.659 53.333 54.000 -0.013 0.000 1.114 67 D CB 0.948 41.742 40.800 -0.010 0.000 1.363 67 D HN -0.010 nan 8.370 nan 0.000 0.617 68 N N -0.697 117.969 118.700 -0.056 0.000 2.616 68 N HA 0.070 4.862 4.740 0.088 0.000 0.281 68 N C -0.477 174.970 175.510 -0.104 0.000 1.145 68 N CA -0.283 52.711 53.050 -0.092 0.000 0.919 68 N CB 1.615 40.083 38.487 -0.032 0.000 1.509 68 N HN 0.570 nan 8.380 nan 0.000 0.537 69 E N 2.002 122.063 120.200 -0.231 0.000 2.478 69 E HA 0.045 4.448 4.350 0.088 0.000 0.194 69 E C 0.202 176.798 176.600 -0.006 0.000 1.045 69 E CA 0.453 56.754 56.400 -0.165 0.000 0.868 69 E CB 0.011 29.579 29.700 -0.220 0.000 0.885 69 E HN 0.326 nan 8.360 nan 0.000 0.505 70 F N 1.399 121.355 119.950 0.010 0.000 2.243 70 F HA 0.196 4.775 4.527 0.088 0.000 0.287 70 F C 1.210 177.015 175.800 0.009 0.000 1.067 70 F CA -0.004 58.001 58.000 0.009 0.000 1.304 70 F CB -0.280 38.724 39.000 0.008 0.000 1.087 70 F HN -0.002 nan 8.300 nan 0.000 0.513 71 N N 1.173 119.991 118.700 0.196 0.000 2.626 71 N HA 0.059 4.852 4.740 0.088 0.000 0.249 71 N C -0.878 174.671 175.510 0.065 0.000 1.021 71 N CA 0.072 53.188 53.050 0.111 0.000 0.886 71 N CB 0.773 39.319 38.487 0.099 0.000 1.149 71 N HN 0.191 nan 8.380 nan 0.000 0.517 72 E N 2.357 122.589 120.200 0.053 0.000 2.392 72 E HA 0.103 4.506 4.350 0.088 0.000 0.264 72 E C 0.650 177.266 176.600 0.027 0.000 1.024 72 E CA -0.016 56.404 56.400 0.033 0.000 0.903 72 E CB 1.384 31.103 29.700 0.032 0.000 0.963 72 E HN 0.582 nan 8.360 nan 0.000 0.432 73 I N -1.237 119.345 120.570 0.020 0.000 3.078 73 I HA 0.174 4.396 4.170 0.088 0.000 0.318 73 I C 0.395 176.523 176.117 0.018 0.000 1.016 73 I CA -0.993 60.319 61.300 0.019 0.000 1.130 73 I CB 0.578 38.588 38.000 0.017 0.000 1.397 73 I HN 0.389 nan 8.210 nan 0.000 0.570 74 E N 2.376 122.585 120.200 0.016 0.000 2.498 74 E HA -0.054 4.348 4.350 0.088 0.000 0.252 74 E C -0.059 176.548 176.600 0.013 0.000 1.025 74 E CA -0.103 56.305 56.400 0.013 0.000 0.938 74 E CB 0.328 30.034 29.700 0.011 0.000 0.947 74 E HN 0.653 nan 8.360 nan 0.000 0.478 75 Q N 2.215 122.022 119.800 0.011 0.000 2.291 75 Q HA -0.264 4.129 4.340 0.088 0.000 0.206 75 Q C 1.946 177.950 176.000 0.007 0.000 0.976 75 Q CA 1.540 57.349 55.803 0.010 0.000 0.875 75 Q CB -0.152 28.591 28.738 0.008 0.000 0.927 75 Q HN 0.684 nan 8.270 nan 0.000 0.450 76 Q N 1.157 120.957 119.800 0.001 0.000 1.948 76 Q HA -0.206 4.186 4.340 0.088 0.000 0.205 76 Q C 1.947 177.950 176.000 0.004 0.000 0.992 76 Q CA 1.729 57.529 55.803 -0.006 0.000 0.849 76 Q CB -0.091 28.642 28.738 -0.009 0.000 0.918 76 Q HN 0.291 nan 8.270 nan 0.000 0.421 77 I N 0.444 121.022 120.570 0.014 0.000 2.163 77 I HA -0.184 4.039 4.170 0.088 0.000 0.243 77 I C 2.349 178.490 176.117 0.040 0.000 1.085 77 I CA 1.636 62.953 61.300 0.028 0.000 1.347 77 I CB -2.164 35.852 38.000 0.027 0.000 1.044 77 I HN 0.497 nan 8.210 nan 0.000 0.408 78 G N 1.950 110.769 108.800 0.032 0.000 2.586 78 G HA2 -0.324 3.689 3.960 0.088 0.000 0.218 78 G HA3 -0.324 3.689 3.960 0.088 0.000 0.218 78 G C 1.532 176.464 174.900 0.053 0.000 1.216 78 G CA 1.049 46.171 45.100 0.037 0.000 0.786 78 G HN 0.384 nan 8.290 nan 0.000 0.583 79 N N 0.236 118.963 118.700 0.046 0.000 2.166 79 N HA -0.104 4.688 4.740 0.088 0.000 0.186 79 N C 2.373 177.951 175.510 0.113 0.000 1.019 79 N CA 1.282 54.370 53.050 0.062 0.000 0.856 79 N CB -0.245 38.255 38.487 0.021 0.000 0.993 79 N HN 0.204 nan 8.380 nan 0.000 0.426 80 V N 2.000 121.971 119.914 0.094 0.000 2.343 80 V HA -0.213 3.959 4.120 0.088 0.000 0.247 80 V C 2.324 178.572 176.094 0.256 0.000 1.051 80 V CA 1.244 63.648 62.300 0.173 0.000 1.036 80 V CB -0.368 31.520 31.823 0.109 0.000 0.654 80 V HN 0.201 nan 8.190 nan 0.000 0.451 81 I N 0.296 120.958 120.570 0.153 0.000 2.099 81 I HA -0.280 3.942 4.170 0.088 0.000 0.239 81 I C 2.419 178.609 176.117 0.122 0.000 1.066 81 I CA 1.912 63.285 61.300 0.121 0.000 1.324 81 I CB -0.659 37.386 38.000 0.076 0.000 1.037 81 I HN 0.329 nan 8.210 nan 0.000 0.401 82 N N 0.126 118.898 118.700 0.118 0.000 2.060 82 N HA -0.277 4.516 4.740 0.088 0.000 0.195 82 N C 1.388 176.984 175.510 0.143 0.000 1.028 82 N CA 1.524 54.637 53.050 0.105 0.000 0.861 82 N CB -0.655 37.889 38.487 0.096 0.000 1.029 82 N HN 0.510 nan 8.380 nan 0.000 0.428 83 W N 1.806 123.109 121.300 0.005 0.000 2.335 83 W HA -0.160 4.553 4.660 0.088 0.000 0.311 83 W C 2.099 178.621 176.519 0.006 0.000 1.213 83 W CA 2.010 59.357 57.345 0.004 0.000 1.274 83 W CB -0.832 28.630 29.460 0.003 0.000 1.148 83 W HN -0.057 nan 8.180 nan 0.000 0.498 84 T N 0.511 115.033 114.554 -0.054 0.000 2.674 84 T HA -0.253 4.149 4.350 0.088 0.000 0.265 84 T C 1.817 176.406 174.700 -0.185 0.000 1.039 84 T CA 1.854 63.799 62.100 -0.258 0.000 1.150 84 T CB -0.528 68.322 68.868 -0.029 0.000 0.864 84 T HN 0.200 nan 8.240 nan 0.000 0.427 85 R N 1.085 121.546 120.500 -0.065 0.000 2.096 85 R HA -0.167 4.225 4.340 0.088 0.000 0.240 85 R C 2.078 178.337 176.300 -0.067 0.000 1.139 85 R CA 2.058 58.131 56.100 -0.046 0.000 0.952 85 R CB -0.377 29.916 30.300 -0.012 0.000 0.854 85 R HN 0.341 nan 8.270 nan 0.000 0.436 86 D N -0.107 120.246 120.400 -0.079 0.000 2.123 86 D HA -0.181 4.512 4.640 0.088 0.000 0.196 86 D C 1.716 177.941 176.300 -0.125 0.000 0.992 86 D CA 1.621 55.575 54.000 -0.077 0.000 0.833 86 D CB -0.208 40.562 40.800 -0.050 0.000 0.954 86 D HN 0.459 nan 8.370 nan 0.000 0.455 87 A N 1.043 123.718 122.820 -0.241 0.000 1.930 87 A HA -0.145 4.227 4.320 0.088 0.000 0.217 87 A C 2.222 179.706 177.584 -0.166 0.000 1.175 87 A CA 1.140 53.019 52.037 -0.264 0.000 0.627 87 A CB -0.335 18.392 19.000 -0.454 0.000 0.815 87 A HN 0.082 nan 8.150 nan 0.000 0.443 88 M N -0.279 119.251 119.600 -0.117 0.000 2.080 88 M HA -0.121 4.412 4.480 0.088 0.000 0.260 88 M C 2.199 178.565 176.300 0.111 0.000 1.068 88 M CA 2.124 57.421 55.300 -0.004 0.000 1.109 88 M CB -2.042 30.587 32.600 0.050 0.000 1.342 88 M HN 0.433 nan 8.290 nan 0.000 0.405 89 T N 0.560 115.157 114.554 0.070 0.000 2.720 89 T HA -0.132 4.270 4.350 0.088 0.000 0.268 89 T C 1.760 176.513 174.700 0.087 0.000 1.037 89 T CA 1.197 63.355 62.100 0.097 0.000 1.144 89 T CB -0.151 68.737 68.868 0.032 0.000 0.864 89 T HN 0.329 nan 8.240 nan 0.000 0.444 90 E N 0.727 120.935 120.200 0.014 0.000 2.106 90 E HA -0.001 4.401 4.350 0.088 0.000 0.192 90 E C 2.260 178.861 176.600 0.002 0.000 0.984 90 E CA 0.677 57.079 56.400 0.003 0.000 0.806 90 E CB -0.316 29.355 29.700 -0.048 0.000 0.750 90 E HN 0.527 nan 8.360 nan 0.000 0.458 91 I N -0.593 119.929 120.570 -0.080 0.000 2.202 91 I HA -0.238 3.985 4.170 0.088 0.000 0.242 91 I C 2.256 178.308 176.117 -0.109 0.000 1.091 91 I CA 1.216 62.404 61.300 -0.187 0.000 1.368 91 I CB -0.316 37.460 38.000 -0.373 0.000 1.058 91 I HN 0.138 nan 8.210 nan 0.000 0.410 92 W N 0.684 121.995 121.300 0.019 0.000 2.381 92 W HA -0.160 4.552 4.660 0.087 0.000 0.301 92 W C 2.901 179.440 176.519 0.034 0.000 1.205 92 W CA 0.941 58.299 57.345 0.020 0.000 1.285 92 W CB -0.415 29.032 29.460 -0.022 0.000 1.133 92 W HN -0.039 nan 8.180 nan 0.000 0.521 93 S N -0.537 115.314 115.700 0.251 0.000 2.368 93 S HA -0.294 4.229 4.470 0.088 0.000 0.225 93 S C 1.451 176.133 174.600 0.136 0.000 1.030 93 S CA 1.567 59.861 58.200 0.155 0.000 0.999 93 S CB -0.936 62.328 63.200 0.107 0.000 0.844 93 S HN 0.424 nan 8.310 nan 0.000 0.459 94 Y N 3.033 123.343 120.300 0.016 0.000 2.165 94 Y HA -0.192 4.411 4.550 0.088 0.000 0.286 94 Y C 2.026 177.922 175.900 -0.006 0.000 1.155 94 Y CA 1.672 59.764 58.100 -0.013 0.000 1.164 94 Y CB -0.402 38.028 38.460 -0.051 0.000 0.978 94 Y HN 0.163 nan 8.280 nan 0.000 0.513 95 N N 0.496 119.277 118.700 0.136 0.000 2.142 95 N HA -0.120 4.673 4.740 0.088 0.000 0.186 95 N C 1.972 177.498 175.510 0.026 0.000 1.023 95 N CA 1.412 54.491 53.050 0.048 0.000 0.852 95 N CB -0.755 37.783 38.487 0.085 0.000 0.998 95 N HN 0.538 nan 8.380 nan 0.000 0.424 96 A N 0.936 123.815 122.820 0.099 0.000 1.902 96 A HA -0.155 4.218 4.320 0.088 0.000 0.217 96 A C 2.195 179.770 177.584 -0.014 0.000 1.181 96 A CA 1.695 53.771 52.037 0.065 0.000 0.623 96 A CB -0.633 18.420 19.000 0.088 0.000 0.818 96 A HN 0.303 nan 8.150 nan 0.000 0.443 97 E N -0.476 119.692 120.200 -0.053 0.000 2.097 97 E HA -0.203 4.199 4.350 0.088 0.000 0.196 97 E C 1.772 178.285 176.600 -0.144 0.000 1.000 97 E CA 1.548 57.891 56.400 -0.095 0.000 0.804 97 E CB -0.285 29.346 29.700 -0.115 0.000 0.740 97 E HN 0.472 nan 8.360 nan 0.000 0.454 98 L N -0.411 120.670 121.223 -0.237 0.000 2.095 98 L HA 0.044 4.437 4.340 0.088 0.000 0.204 98 L C 2.129 178.929 176.870 -0.116 0.000 1.080 98 L CA 1.096 55.790 54.840 -0.243 0.000 0.759 98 L CB -0.545 41.260 42.059 -0.423 0.000 0.914 98 L HN 0.320 nan 8.230 nan 0.000 0.439 99 L N -1.065 120.116 121.223 -0.070 0.000 1.955 99 L HA -0.196 4.197 4.340 0.088 0.000 0.213 99 L C 2.380 179.243 176.870 -0.012 0.000 1.072 99 L CA 2.152 56.981 54.840 -0.019 0.000 0.755 99 L CB -0.864 41.207 42.059 0.021 0.000 0.888 99 L HN 0.088 nan 8.230 nan 0.000 0.432 100 V N 0.332 120.239 119.914 -0.010 0.000 2.252 100 V HA -0.379 3.794 4.120 0.088 0.000 0.249 100 V C 2.830 178.918 176.094 -0.011 0.000 1.056 100 V CA 2.053 64.350 62.300 -0.005 0.000 1.022 100 V CB -1.485 30.334 31.823 -0.007 0.000 0.641 100 V HN 0.691 nan 8.190 nan 0.000 0.445 101 A N -0.863 121.939 122.820 -0.031 0.000 1.883 101 A HA -0.302 4.070 4.320 0.088 0.000 0.217 101 A C 2.301 179.876 177.584 -0.016 0.000 1.186 101 A CA 2.561 54.580 52.037 -0.031 0.000 0.624 101 A CB -0.573 18.395 19.000 -0.054 0.000 0.822 101 A HN 0.498 nan 8.150 nan 0.000 0.444 102 M N -0.931 118.656 119.600 -0.021 0.000 2.132 102 M HA -0.132 4.400 4.480 0.088 0.000 0.263 102 M C 1.916 178.237 176.300 0.034 0.000 1.065 102 M CA 1.784 57.083 55.300 -0.002 0.000 1.122 102 M CB -0.424 32.164 32.600 -0.020 0.000 1.365 102 M HN 0.430 nan 8.290 nan 0.000 0.411 103 E N 0.413 120.632 120.200 0.033 0.000 2.072 103 E HA -0.159 4.243 4.350 0.088 0.000 0.191 103 E C 1.630 178.282 176.600 0.087 0.000 0.985 103 E CA 1.063 57.504 56.400 0.067 0.000 0.801 103 E CB -0.489 29.240 29.700 0.050 0.000 0.750 103 E HN 0.579 nan 8.360 nan 0.000 0.452 104 N N 1.167 119.897 118.700 0.049 0.000 2.120 104 N HA -0.177 4.615 4.740 0.088 0.000 0.188 104 N C 1.839 177.374 175.510 0.042 0.000 1.024 104 N CA 1.025 54.097 53.050 0.036 0.000 0.852 104 N CB -0.413 38.080 38.487 0.011 0.000 1.003 104 N HN 0.147 nan 8.380 nan 0.000 0.424 105 Q N 0.416 120.244 119.800 0.047 0.000 2.002 105 Q HA -0.177 4.215 4.340 0.088 0.000 0.204 105 Q C 2.062 178.115 176.000 0.089 0.000 0.988 105 Q CA 1.634 57.468 55.803 0.051 0.000 0.843 105 Q CB -0.556 28.209 28.738 0.046 0.000 0.908 105 Q HN 0.554 nan 8.270 nan 0.000 0.420 106 H N -1.184 117.904 119.070 0.030 0.000 2.421 106 H HA -0.093 4.516 4.556 0.088 0.000 0.298 106 H C 1.407 176.773 175.328 0.063 0.000 1.087 106 H CA 1.751 57.829 56.048 0.050 0.000 1.330 106 H CB 0.306 30.094 29.762 0.043 0.000 1.388 106 H HN 0.388 nan 8.280 nan 0.000 0.526 107 T N 1.112 115.693 114.554 0.045 0.000 2.737 107 T HA -0.096 4.306 4.350 0.088 0.000 0.265 107 T C 2.307 177.003 174.700 -0.006 0.000 1.038 107 T CA 1.292 63.400 62.100 0.014 0.000 1.144 107 T CB -0.199 68.705 68.868 0.060 0.000 0.866 107 T HN 0.271 nan 8.240 nan 0.000 0.434 108 I N 1.485 122.055 120.570 0.001 0.000 2.163 108 I HA -0.194 4.028 4.170 0.088 0.000 0.243 108 I C 2.342 178.466 176.117 0.013 0.000 1.085 108 I CA 1.353 62.651 61.300 -0.003 0.000 1.347 108 I CB -0.360 37.633 38.000 -0.012 0.000 1.044 108 I HN 0.194 nan 8.210 nan 0.000 0.408 109 D N 0.555 120.966 120.400 0.018 0.000 2.183 109 D HA -0.131 4.562 4.640 0.088 0.000 0.203 109 D C 2.184 178.535 176.300 0.085 0.000 0.969 109 D CA 0.982 55.045 54.000 0.104 0.000 0.842 109 D CB -0.053 40.820 40.800 0.121 0.000 0.957 109 D HN 0.310 nan 8.370 nan 0.000 0.484 110 L N 0.811 121.970 121.223 -0.106 0.000 2.056 110 L HA -0.128 4.264 4.340 0.088 0.000 0.207 110 L C 2.284 179.119 176.870 -0.059 0.000 1.078 110 L CA 1.342 56.078 54.840 -0.173 0.000 0.749 110 L CB -0.111 41.768 42.059 -0.299 0.000 0.901 110 L HN -0.080 nan 8.230 nan 0.000 0.433 111 A N -0.880 121.967 122.820 0.045 0.000 1.969 111 A HA -0.252 4.121 4.320 0.088 0.000 0.218 111 A C 1.923 179.577 177.584 0.116 0.000 1.169 111 A CA 1.782 53.932 52.037 0.188 0.000 0.635 111 A CB -0.642 18.492 19.000 0.224 0.000 0.810 111 A HN 0.558 nan 8.150 nan 0.000 0.445 112 D N -0.081 120.343 120.400 0.041 0.000 2.123 112 D HA -0.142 4.551 4.640 0.088 0.000 0.200 112 D C 2.355 178.577 176.300 -0.131 0.000 0.976 112 D CA 1.832 55.841 54.000 0.015 0.000 0.831 112 D CB -0.084 40.786 40.800 0.118 0.000 0.974 112 D HN 0.445 nan 8.370 nan 0.000 0.469 113 S N -0.079 115.401 115.700 -0.366 0.000 2.370 113 S HA -0.183 4.340 4.470 0.088 0.000 0.226 113 S C 1.852 176.171 174.600 -0.468 0.000 1.033 113 S CA 0.962 58.636 58.200 -0.877 0.000 1.011 113 S CB -0.423 62.046 63.200 -1.217 0.000 0.852 113 S HN 0.146 nan 8.310 nan 0.000 0.457 114 E N 0.914 120.909 120.200 -0.342 0.000 2.058 114 E HA -0.150 4.253 4.350 0.088 0.000 0.194 114 E C 1.941 178.219 176.600 -0.536 0.000 0.997 114 E CA 1.453 57.617 56.400 -0.392 0.000 0.801 114 E CB -0.573 28.918 29.700 -0.349 0.000 0.746 114 E HN 0.612 nan 8.360 nan 0.000 0.450 115 M N 0.683 119.978 119.600 -0.509 0.000 2.065 115 M HA -0.159 4.374 4.480 0.088 0.000 0.259 115 M C 2.384 178.593 176.300 -0.151 0.000 1.069 115 M CA 1.716 56.795 55.300 -0.368 0.000 1.110 115 M CB -0.637 31.854 32.600 -0.181 0.000 1.328 115 M HN 0.018 nan 8.290 nan 0.000 0.405 116 S N -0.300 115.325 115.700 -0.125 0.000 2.359 116 S HA -0.209 4.313 4.470 0.088 0.000 0.224 116 S C 1.968 176.601 174.600 0.055 0.000 1.035 116 S CA 1.791 59.998 58.200 0.011 0.000 1.018 116 S CB -0.271 62.919 63.200 -0.016 0.000 0.876 116 S HN 0.575 nan 8.310 nan 0.000 0.448 117 K N 0.175 120.529 120.400 -0.077 0.000 2.032 117 K HA -0.120 4.253 4.320 0.088 0.000 0.209 117 K C 2.136 178.750 176.600 0.023 0.000 1.048 117 K CA 1.580 57.841 56.287 -0.044 0.000 0.927 117 K CB -0.462 31.966 32.500 -0.120 0.000 0.712 117 K HN 0.351 nan 8.250 nan 0.000 0.441 118 L N 0.333 121.546 121.223 -0.017 0.000 2.056 118 L HA -0.186 4.207 4.340 0.088 0.000 0.207 118 L C 2.217 179.190 176.870 0.172 0.000 1.078 118 L CA 1.521 56.381 54.840 0.033 0.000 0.749 118 L CB -0.596 41.414 42.059 -0.081 0.000 0.901 118 L HN 0.152 nan 8.230 nan 0.000 0.433 119 Y N 0.348 120.712 120.300 0.106 0.000 2.097 119 Y HA -0.273 4.308 4.550 0.052 0.000 0.282 119 Y C 2.496 178.542 175.900 0.243 0.000 1.152 119 Y CA 2.105 60.352 58.100 0.246 0.000 1.136 119 Y CB -0.063 38.546 38.460 0.248 0.000 0.975 119 Y HN 0.244 nan 8.280 nan 0.000 0.498 120 E N 0.439 120.852 120.200 0.354 0.000 2.070 120 E HA -0.289 4.114 4.350 0.088 0.000 0.197 120 E C 2.295 178.940 176.600 0.075 0.000 1.004 120 E CA 1.644 58.170 56.400 0.210 0.000 0.805 120 E CB -0.522 29.277 29.700 0.167 0.000 0.744 120 E HN 0.526 nan 8.360 nan 0.000 0.451 121 R N 0.623 121.160 120.500 0.062 0.000 2.080 121 R HA -0.130 4.262 4.340 0.088 0.000 0.236 121 R C 2.375 178.646 176.300 -0.048 0.000 1.137 121 R CA 1.773 57.886 56.100 0.021 0.000 0.943 121 R CB -0.327 30.001 30.300 0.045 0.000 0.846 121 R HN 0.024 nan 8.270 nan 0.000 0.431 122 V N 1.986 121.861 119.914 -0.066 0.000 2.332 122 V HA -0.288 3.884 4.120 0.088 0.000 0.248 122 V C 2.544 178.297 176.094 -0.569 0.000 1.055 122 V CA 2.260 64.404 62.300 -0.260 0.000 1.038 122 V CB -0.719 31.007 31.823 -0.163 0.000 0.651 122 V HN 0.462 nan 8.190 nan 0.000 0.450 123 K N 0.492 120.583 120.400 -0.515 0.000 2.001 123 K HA -0.279 4.093 4.320 0.088 0.000 0.214 123 K C 2.267 178.716 176.600 -0.252 0.000 1.050 123 K CA 2.130 58.156 56.287 -0.435 0.000 0.934 123 K CB -0.206 32.256 32.500 -0.063 0.000 0.718 123 K HN 0.367 nan 8.250 nan 0.000 0.443 124 K N 0.342 120.661 120.400 -0.135 0.000 2.211 124 K HA -0.142 4.230 4.320 0.088 0.000 0.203 124 K C 2.318 178.864 176.600 -0.090 0.000 1.050 124 K CA 1.153 57.391 56.287 -0.083 0.000 0.945 124 K CB 0.037 32.518 32.500 -0.033 0.000 0.732 124 K HN 0.291 nan 8.250 nan 0.000 0.451 125 Q N 0.580 120.315 119.800 -0.108 0.000 2.079 125 Q HA -0.085 4.307 4.340 0.088 0.000 0.200 125 Q C 1.797 177.787 176.000 -0.016 0.000 0.974 125 Q CA 1.063 56.839 55.803 -0.045 0.000 0.840 125 Q CB 0.146 28.839 28.738 -0.075 0.000 0.898 125 Q HN 0.302 nan 8.270 nan 0.000 0.430 126 L N -0.137 120.975 121.223 -0.185 0.000 2.395 126 L HA -0.067 4.325 4.340 0.088 0.000 0.218 126 L C 0.884 177.748 176.870 -0.009 0.000 1.130 126 L CA 0.063 54.818 54.840 -0.141 0.000 0.826 126 L CB -0.157 41.674 42.059 -0.380 0.000 0.941 126 L HN 0.212 nan 8.230 nan 0.000 0.451 127 R N 0.021 120.466 120.500 -0.093 0.000 3.923 127 R HA -0.243 4.150 4.340 0.088 0.000 0.400 127 R C 0.875 177.149 176.300 -0.042 0.000 0.241 127 R CA 1.691 57.714 56.100 -0.130 0.000 1.284 127 R CB -1.254 28.831 30.300 -0.357 0.000 1.006 127 R HN 0.132 nan 8.270 nan 0.000 0.559 128 E N 1.787 121.977 120.200 -0.017 0.000 2.403 128 E HA 0.113 4.515 4.350 0.088 0.000 0.188 128 E C 0.666 177.333 176.600 0.112 0.000 1.056 128 E CA 0.101 56.525 56.400 0.040 0.000 0.892 128 E CB -0.206 29.509 29.700 0.025 0.000 1.049 128 E HN 0.282 nan 8.360 nan 0.000 0.465 129 N N 0.518 119.322 118.700 0.174 0.000 2.373 129 N HA 0.094 4.886 4.740 0.088 0.000 0.181 129 N C 0.075 175.770 175.510 0.309 0.000 1.082 129 N CA 0.264 53.492 53.050 0.296 0.000 0.885 129 N CB 0.797 39.555 38.487 0.452 0.000 0.977 129 N HN 0.059 nan 8.380 nan 0.000 0.462 130 A N -0.118 122.835 122.820 0.221 0.000 2.587 130 A HA 0.667 5.039 4.320 0.088 0.000 0.293 130 A C -1.306 176.447 177.584 0.283 0.000 1.087 130 A CA -0.663 51.528 52.037 0.258 0.000 0.692 130 A CB 1.622 20.670 19.000 0.080 0.000 1.291 130 A HN 0.046 nan 8.150 nan 0.000 0.407 131 E N 1.139 121.553 120.200 0.356 0.000 2.210 131 E HA 0.369 4.771 4.350 0.088 0.000 0.266 131 E C -0.962 175.786 176.600 0.247 0.000 0.883 131 E CA -0.677 55.904 56.400 0.302 0.000 0.761 131 E CB 1.977 31.888 29.700 0.351 0.000 1.156 131 E HN 0.732 nan 8.360 nan 0.000 0.412 132 E N 2.920 123.237 120.200 0.195 0.000 2.344 132 E HA -0.019 4.383 4.350 0.088 0.000 0.270 132 E C -0.045 176.544 176.600 -0.019 0.000 1.021 132 E CA -0.250 56.153 56.400 0.005 0.000 0.887 132 E CB 0.785 30.472 29.700 -0.021 0.000 0.997 132 E HN 0.558 nan 8.360 nan 0.000 0.429 133 D N 3.189 123.543 120.400 -0.077 0.000 2.323 133 D HA -0.018 4.675 4.640 0.088 0.000 0.209 133 D C 1.242 177.515 176.300 -0.045 0.000 0.973 133 D CA 0.764 54.742 54.000 -0.036 0.000 0.874 133 D CB 0.140 40.922 40.800 -0.030 0.000 0.930 133 D HN 0.814 nan 8.370 nan 0.000 0.521 134 G N -0.009 108.733 108.800 -0.098 0.000 2.194 134 G HA2 -0.280 3.733 3.960 0.088 0.000 0.236 134 G HA3 -0.280 3.733 3.960 0.088 0.000 0.236 134 G C 0.975 175.831 174.900 -0.073 0.000 0.987 134 G CA 0.744 45.772 45.100 -0.121 0.000 0.635 134 G HN 0.658 nan 8.290 nan 0.000 0.520 135 T N -2.405 112.142 114.554 -0.010 0.000 3.132 135 T HA 0.532 4.934 4.350 0.088 0.000 0.274 135 T C 1.832 176.632 174.700 0.167 0.000 1.011 135 T CA 1.330 63.489 62.100 0.098 0.000 0.899 135 T CB 0.774 69.684 68.868 0.071 0.000 1.089 135 T HN 2.139 nan 8.240 nan 0.000 0.543 136 G N 0.279 109.142 108.800 0.105 0.000 2.163 136 G HA2 -0.186 3.826 3.960 0.088 0.000 0.213 136 G HA3 -0.186 3.826 3.960 0.088 0.000 0.213 136 G C 0.089 175.030 174.900 0.068 0.000 0.991 136 G CA -0.366 44.869 45.100 0.224 0.000 0.653 136 G HN 0.691 nan 8.290 nan 0.000 0.518 137 C N 0.267 119.524 119.300 -0.073 0.000 2.366 137 C HA 0.803 5.316 4.460 0.088 0.000 0.345 137 C C 0.072 174.847 174.990 -0.359 0.000 1.209 137 C CA -0.667 58.284 59.018 -0.112 0.000 2.050 137 C CB 0.410 28.154 27.740 0.006 0.000 2.359 137 C HN 0.308 nan 8.230 nan 0.000 0.527 138 F N 1.238 121.204 119.950 0.026 0.000 2.402 138 F HA 0.308 4.876 4.527 0.068 0.000 0.355 138 F C 0.602 176.353 175.800 -0.081 0.000 1.123 138 F CA -0.350 57.627 58.000 -0.039 0.000 1.021 138 F CB 0.748 39.698 39.000 -0.083 0.000 1.160 138 F HN 0.560 nan 8.300 nan 0.000 0.451 139 E N 4.565 124.792 120.200 0.045 0.000 2.003 139 E HA 0.209 4.611 4.350 0.088 0.000 0.279 139 E C -0.496 175.959 176.600 -0.242 0.000 1.132 139 E CA -0.364 55.931 56.400 -0.174 0.000 0.888 139 E CB 0.563 30.074 29.700 -0.315 0.000 1.056 139 E HN 0.426 nan 8.360 nan 0.000 0.399 140 I N 2.584 123.015 120.570 -0.231 0.000 2.556 140 I HA -0.076 4.147 4.170 0.088 0.000 0.284 140 I C 0.668 176.573 176.117 -0.355 0.000 1.114 140 I CA 0.437 61.584 61.300 -0.254 0.000 1.418 140 I CB 0.236 38.008 38.000 -0.381 0.000 1.394 140 I HN 0.563 nan 8.210 nan 0.000 0.552 141 F N 3.207 123.112 119.950 -0.075 0.000 2.754 141 F HA 0.078 4.655 4.527 0.083 0.000 0.297 141 F C 0.994 176.813 175.800 0.031 0.000 1.122 141 F CA -0.156 57.844 58.000 0.001 0.000 1.400 141 F CB -0.131 38.907 39.000 0.062 0.000 1.117 141 F HN 0.566 nan 8.300 nan 0.000 0.587 142 H N -2.056 117.091 119.070 0.128 0.000 2.502 142 H HA 0.405 5.012 4.556 0.086 0.000 0.338 142 H C -0.227 175.086 175.328 -0.025 0.000 1.155 142 H CA -1.355 54.733 56.048 0.067 0.000 1.237 142 H CB 0.513 30.319 29.762 0.072 0.000 1.534 142 H HN -0.321 nan 8.280 nan 0.000 0.523 143 K N 1.731 122.169 120.400 0.063 0.000 2.416 143 K HA 0.141 4.513 4.320 0.088 0.000 0.283 143 K C -0.917 175.670 176.600 -0.020 0.000 1.037 143 K CA -0.070 56.213 56.287 -0.007 0.000 0.995 143 K CB 0.593 33.120 32.500 0.045 0.000 0.938 143 K HN 0.697 nan 8.250 nan 0.000 0.475 144 c N 6.226 124.759 118.600 -0.112 0.000 2.547 144 c HA 0.209 4.832 4.570 0.088 0.000 0.327 144 c C 0.116 174.163 174.090 -0.072 0.000 1.076 144 c CA -0.855 55.397 56.329 -0.129 0.000 1.390 144 c CB -0.578 41.748 42.510 -0.306 0.000 1.918 144 c HN 0.928 nan 8.230 nan 0.000 0.438 145 D N 3.347 123.732 120.400 -0.026 0.000 2.376 145 D HA 0.056 4.748 4.640 0.088 0.000 0.268 145 D C 0.402 176.675 176.300 -0.045 0.000 1.252 145 D CA -0.168 53.825 54.000 -0.012 0.000 1.041 145 D CB 0.626 41.434 40.800 0.013 0.000 1.109 145 D HN 0.462 nan 8.370 nan 0.000 0.552 146 D N -0.937 119.444 120.400 -0.031 0.000 2.178 146 D HA -0.150 4.542 4.640 0.088 0.000 0.202 146 D C 1.872 178.118 176.300 -0.090 0.000 0.974 146 D CA 1.148 55.101 54.000 -0.077 0.000 0.841 146 D CB -0.078 40.719 40.800 -0.005 0.000 0.953 146 D HN 0.373 nan 8.370 nan 0.000 0.478 147 Q N 0.236 120.014 119.800 -0.035 0.000 2.119 147 Q HA -0.104 4.289 4.340 0.088 0.000 0.201 147 Q C 2.236 178.231 176.000 -0.008 0.000 0.972 147 Q CA 1.134 56.928 55.803 -0.015 0.000 0.847 147 Q CB -0.618 28.130 28.738 0.015 0.000 0.903 147 Q HN 0.318 nan 8.270 nan 0.000 0.433 148 c N -0.595 118.005 118.600 -0.001 0.000 2.462 148 c HA -0.053 4.569 4.570 0.088 0.000 0.278 148 c C 2.396 176.461 174.090 -0.042 0.000 1.253 148 c CA 0.815 57.163 56.329 0.032 0.000 1.713 148 c CB -0.848 41.671 42.510 0.014 0.000 2.049 148 c HN 0.582 nan 8.230 nan 0.000 0.477 149 M N 0.900 120.407 119.600 -0.154 0.000 2.149 149 M HA -0.121 4.411 4.480 0.088 0.000 0.261 149 M C 1.940 178.082 176.300 -0.263 0.000 1.064 149 M CA 2.015 57.155 55.300 -0.267 0.000 1.102 149 M CB -1.639 30.681 32.600 -0.468 0.000 1.369 149 M HN 0.617 nan 8.290 nan 0.000 0.408 150 E N 1.184 121.267 120.200 -0.196 0.000 2.070 150 E HA -0.195 4.207 4.350 0.088 0.000 0.197 150 E C 1.941 178.478 176.600 -0.105 0.000 1.004 150 E CA 2.675 58.992 56.400 -0.138 0.000 0.805 150 E CB -0.305 29.349 29.700 -0.077 0.000 0.744 150 E HN 0.497 nan 8.360 nan 0.000 0.451 151 S N -0.422 115.258 115.700 -0.034 0.000 2.419 151 S HA -0.151 4.372 4.470 0.088 0.000 0.235 151 S C 2.060 176.663 174.600 0.004 0.000 1.019 151 S CA 1.272 59.495 58.200 0.040 0.000 0.982 151 S CB -0.609 62.693 63.200 0.169 0.000 0.789 151 S HN 0.404 nan 8.310 nan 0.000 0.490 152 I N 1.507 122.001 120.570 -0.128 0.000 2.193 152 I HA -0.109 4.114 4.170 0.088 0.000 0.240 152 I C 3.043 178.941 176.117 -0.364 0.000 1.084 152 I CA 1.082 62.222 61.300 -0.267 0.000 1.365 152 I CB -0.378 37.370 38.000 -0.420 0.000 1.064 152 I HN 0.235 nan 8.210 nan 0.000 0.410 153 R N 0.767 120.945 120.500 -0.537 0.000 2.082 153 R HA -0.197 4.195 4.340 0.088 0.000 0.234 153 R C 2.023 178.226 176.300 -0.162 0.000 1.136 153 R CA 1.783 57.523 56.100 -0.600 0.000 0.935 153 R CB -0.872 29.137 30.300 -0.486 0.000 0.842 153 R HN 0.270 nan 8.270 nan 0.000 0.430 154 N N 1.187 119.828 118.700 -0.098 0.000 2.588 154 N HA -0.181 4.611 4.740 0.088 0.000 0.190 154 N C -0.112 175.400 175.510 0.002 0.000 1.094 154 N CA 0.536 53.574 53.050 -0.020 0.000 0.921 154 N CB -0.411 38.066 38.487 -0.016 0.000 0.959 154 N HN 0.167 nan 8.380 nan 0.000 0.448 155 N N -0.627 118.064 118.700 -0.014 0.000 2.758 155 N HA -0.170 4.622 4.740 0.088 0.000 0.248 155 N C -1.265 174.273 175.510 0.047 0.000 1.076 155 N CA 1.291 54.353 53.050 0.021 0.000 0.696 155 N CB -1.661 36.851 38.487 0.042 0.000 0.979 155 N HN 0.387 nan 8.380 nan 0.000 0.550 156 T N -2.091 112.501 114.554 0.063 0.000 3.839 156 T HA 0.214 4.617 4.350 0.088 0.000 0.230 156 T C -0.685 174.089 174.700 0.123 0.000 1.095 156 T CA -0.585 61.557 62.100 0.070 0.000 1.470 156 T CB -0.378 68.511 68.868 0.036 0.000 0.881 156 T HN 0.289 nan 8.240 nan 0.000 0.637 157 Y N 1.989 122.299 120.300 0.017 0.000 2.417 157 Y HA 0.516 5.119 4.550 0.088 0.000 0.336 157 Y C -0.304 175.639 175.900 0.072 0.000 0.961 157 Y CA -1.365 56.769 58.100 0.056 0.000 1.215 157 Y CB 0.831 39.320 38.460 0.049 0.000 1.120 157 Y HN 0.390 nan 8.280 nan 0.000 0.499 158 D N 4.058 124.275 120.400 -0.306 0.000 2.359 158 D HA 0.007 4.699 4.640 0.088 0.000 0.250 158 D C 1.101 177.013 176.300 -0.646 0.000 1.264 158 D CA 0.235 54.009 54.000 -0.378 0.000 0.911 158 D CB 0.363 40.968 40.800 -0.325 0.000 1.056 158 D HN 0.811 nan 8.370 nan 0.000 0.499 159 H N 0.888 119.680 119.070 -0.464 0.000 2.423 159 H HA -0.082 4.530 4.556 0.093 0.000 0.297 159 H C 1.406 176.596 175.328 -0.230 0.000 1.075 159 H CA 1.584 57.428 56.048 -0.339 0.000 1.342 159 H CB -0.348 29.425 29.762 0.018 0.000 1.395 159 H HN 0.287 nan 8.280 nan 0.000 0.530 160 T N 0.516 114.613 114.554 -0.760 0.000 2.699 160 T HA -0.301 4.102 4.350 0.088 0.000 0.268 160 T C 1.873 176.348 174.700 -0.375 0.000 1.036 160 T CA 1.581 63.378 62.100 -0.506 0.000 1.147 160 T CB -0.363 68.222 68.868 -0.472 0.000 0.862 160 T HN 0.528 nan 8.240 nan 0.000 0.446 161 Q N -0.092 119.395 119.800 -0.521 0.000 2.217 161 Q HA -0.185 4.208 4.340 0.088 0.000 0.209 161 Q C 0.844 176.412 176.000 -0.719 0.000 0.988 161 Q CA 1.633 57.021 55.803 -0.691 0.000 0.878 161 Q CB -0.092 28.036 28.738 -1.018 0.000 0.909 161 Q HN 0.718 nan 8.270 nan 0.000 0.424 162 Y N -1.671 118.446 120.300 -0.305 0.000 2.557 162 Y HA 0.264 4.866 4.550 0.087 0.000 0.247 162 Y C 1.616 177.439 175.900 -0.128 0.000 1.164 162 Y CA -0.412 57.486 58.100 -0.336 0.000 1.218 162 Y CB 0.200 38.123 38.460 -0.895 0.000 1.210 162 Y HN 0.007 nan 8.280 nan 0.000 0.529 163 R N 0.547 121.069 120.500 0.036 0.000 2.070 163 R HA -0.125 4.268 4.340 0.088 0.000 0.227 163 R C 1.727 178.071 176.300 0.072 0.000 1.147 163 R CA 2.382 58.538 56.100 0.094 0.000 0.924 163 R CB -0.465 29.885 30.300 0.083 0.000 0.827 163 R HN 0.252 nan 8.270 nan 0.000 0.431 164 T N 0.955 115.526 114.554 0.029 0.000 2.649 164 T HA -0.278 4.125 4.350 0.088 0.000 0.268 164 T C 1.677 176.406 174.700 0.049 0.000 1.036 164 T CA 1.942 64.057 62.100 0.025 0.000 1.157 164 T CB -0.478 68.390 68.868 0.001 0.000 0.861 164 T HN 0.478 nan 8.240 nan 0.000 0.445 165 E N 1.183 121.424 120.200 0.068 0.000 2.031 165 E HA -0.168 4.235 4.350 0.088 0.000 0.193 165 E C 2.384 179.073 176.600 0.147 0.000 0.994 165 E CA 1.631 58.094 56.400 0.105 0.000 0.800 165 E CB -0.140 29.639 29.700 0.131 0.000 0.752 165 E HN 0.664 nan 8.360 nan 0.000 0.447 166 S N 0.073 115.893 115.700 0.200 0.000 2.489 166 S HA 0.013 4.536 4.470 0.088 0.000 0.228 166 S C 2.104 176.782 174.600 0.129 0.000 0.995 166 S CA 0.112 58.466 58.200 0.256 0.000 0.934 166 S CB -0.191 63.260 63.200 0.419 0.000 0.771 166 S HN 0.252 nan 8.310 nan 0.000 0.522 167 L N 1.005 122.276 121.223 0.079 0.000 2.027 167 L HA -0.097 4.295 4.340 0.088 0.000 0.206 167 L C 3.053 179.911 176.870 -0.020 0.000 1.074 167 L CA 1.465 56.309 54.840 0.008 0.000 0.745 167 L CB -0.625 41.446 42.059 0.020 0.000 0.898 167 L HN 0.391 nan 8.230 nan 0.000 0.433 168 Q N 0.001 119.809 119.800 0.014 0.000 2.152 168 Q HA -0.251 4.142 4.340 0.088 0.000 0.206 168 Q C 1.820 177.822 176.000 0.003 0.000 0.985 168 Q CA 2.008 57.817 55.803 0.010 0.000 0.863 168 Q CB -0.313 28.444 28.738 0.030 0.000 0.904 168 Q HN 0.590 nan 8.270 nan 0.000 0.422 169 N N 0.024 118.739 118.700 0.026 0.000 2.309 169 N HA -0.096 4.697 4.740 0.088 0.000 0.182 169 N C 1.410 176.851 175.510 -0.114 0.000 1.018 169 N CA 0.573 53.650 53.050 0.044 0.000 0.876 169 N CB 0.081 38.686 38.487 0.196 0.000 0.972 169 N HN 0.123 nan 8.380 nan 0.000 0.434 170 R N -0.167 120.168 120.500 -0.275 0.000 2.236 170 R HA 0.054 4.447 4.340 0.088 0.000 0.208 170 R C 0.906 177.067 176.300 -0.231 0.000 1.036 170 R CA 0.707 56.523 56.100 -0.473 0.000 1.001 170 R CB 0.039 30.048 30.300 -0.484 0.000 0.896 170 R HN 0.309 nan 8.270 nan 0.000 0.464 171 I N -0.394 120.103 120.570 -0.122 0.000 2.962 171 I HA -0.053 4.169 4.170 0.088 0.000 0.246 171 I C 0.563 176.660 176.117 -0.034 0.000 1.091 171 I CA 0.338 61.599 61.300 -0.066 0.000 1.469 171 I CB -0.099 37.875 38.000 -0.043 0.000 1.324 171 I HN -0.063 nan 8.210 nan 0.000 0.461 172 Q N 0.000 119.790 119.800 -0.017 0.000 2.315 172 Q HA 0.000 4.393 4.340 0.088 0.000 0.214 172 Q CA 0.000 55.806 55.803 0.006 0.000 1.022 172 Q CB 0.000 28.750 28.738 0.021 0.000 1.108 172 Q HN 0.000 nan 8.270 nan 0.000 0.481