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 3m5h_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 3.999 3.960 0.066 0.000 0.244 1 G C 0.000 174.877 174.900 -0.039 0.000 0.946 1 G CA 0.000 45.096 45.100 -0.007 0.000 0.502 2 L N -0.499 120.672 121.223 -0.087 0.000 2.265 2 L HA 0.109 4.489 4.340 0.066 0.000 0.215 2 L C 2.064 178.655 176.870 -0.464 0.000 1.117 2 L CA 1.229 55.873 54.840 -0.327 0.000 0.782 2 L CB -0.265 41.469 42.059 -0.542 0.000 0.914 2 L HN 0.382 nan 8.230 nan 0.000 0.441 3 F N -1.254 118.685 119.950 -0.019 0.000 2.721 3 F HA 0.289 4.838 4.527 0.037 0.000 0.301 3 F C 1.824 177.631 175.800 0.012 0.000 1.096 3 F CA 0.500 58.499 58.000 -0.001 0.000 1.308 3 F CB 0.328 39.324 39.000 -0.007 0.000 1.086 3 F HN 0.073 nan 8.300 nan 0.000 0.587 4 G N 0.339 109.190 108.800 0.086 0.000 2.179 4 G HA2 -0.338 3.662 3.960 0.066 0.000 0.260 4 G HA3 -0.338 3.662 3.960 0.066 0.000 0.260 4 G C 1.144 175.942 174.900 -0.170 0.000 0.977 4 G CA 0.480 45.603 45.100 0.039 0.000 0.641 4 G HN 0.553 nan 8.290 nan 0.000 0.533 5 A N 0.137 122.771 122.820 -0.310 0.000 1.908 5 A HA 0.636 4.996 4.320 0.066 0.000 0.217 5 A C 1.246 178.461 177.584 -0.615 0.000 1.378 5 A CA 0.907 52.420 52.037 -0.873 0.000 0.613 5 A CB -0.196 18.465 19.000 -0.565 0.000 1.053 5 A HN 0.799 nan 8.150 nan 0.000 0.484 6 I N 0.223 120.595 120.570 -0.331 0.000 2.581 6 I HA 0.234 4.444 4.170 0.066 0.000 0.285 6 I C 1.152 177.148 176.117 -0.202 0.000 1.129 6 I CA 0.797 61.951 61.300 -0.244 0.000 1.397 6 I CB 0.376 38.293 38.000 -0.138 0.000 1.399 6 I HN 0.681 nan 8.210 nan 0.000 0.537 7 A N 4.294 126.990 122.820 -0.206 0.000 2.887 7 A HA -0.138 4.222 4.320 0.066 0.000 0.257 7 A C 0.825 178.321 177.584 -0.147 0.000 1.372 7 A CA 0.945 52.891 52.037 -0.152 0.000 0.879 7 A CB -2.076 16.857 19.000 -0.111 0.000 1.082 7 A HN 0.987 nan 8.150 nan 0.000 0.703 8 G N -1.159 107.510 108.800 -0.218 0.000 3.244 8 G HA2 0.529 4.528 3.960 0.066 0.000 0.197 8 G HA3 0.529 4.528 3.960 0.066 0.000 0.197 8 G C 0.711 175.514 174.900 -0.161 0.000 1.531 8 G CA 0.257 45.252 45.100 -0.175 0.000 0.747 8 G HN 1.104 nan 8.290 nan 0.000 0.763 9 F N 0.749 120.631 119.950 -0.114 0.000 2.293 9 F HA 0.376 4.954 4.527 0.084 0.000 0.300 9 F C 0.973 176.691 175.800 -0.137 0.000 1.086 9 F CA -0.199 57.724 58.000 -0.129 0.000 1.375 9 F CB -0.523 38.377 39.000 -0.168 0.000 1.045 9 F HN -0.120 nan 8.300 nan 0.000 0.516 10 I N 2.017 122.283 120.570 -0.506 0.000 2.322 10 I HA 0.059 4.268 4.170 0.066 0.000 0.292 10 I C 1.472 177.459 176.117 -0.217 0.000 1.060 10 I CA -0.130 60.980 61.300 -0.317 0.000 1.309 10 I CB 1.099 38.819 38.000 -0.466 0.000 1.415 10 I HN 0.115 nan 8.210 nan 0.000 0.492 11 E N 6.853 126.991 120.200 -0.103 0.000 2.048 11 E HA -0.206 4.184 4.350 0.066 0.000 0.202 11 E C 0.257 176.799 176.600 -0.096 0.000 1.021 11 E CA 1.728 58.087 56.400 -0.069 0.000 0.825 11 E CB 0.262 29.953 29.700 -0.014 0.000 0.756 11 E HN 0.821 nan 8.360 nan 0.000 0.454 12 N N -1.947 116.690 118.700 -0.104 0.000 2.853 12 N HA 0.328 5.107 4.740 0.066 0.000 0.258 12 N C -0.376 175.009 175.510 -0.209 0.000 1.444 12 N CA -0.460 52.518 53.050 -0.119 0.000 0.837 12 N CB 0.997 39.455 38.487 -0.047 0.000 1.489 12 N HN 0.144 nan 8.380 nan 0.000 0.529 13 G N -0.892 107.791 108.800 -0.195 0.000 2.528 13 G HA2 0.413 4.413 3.960 0.066 0.000 0.289 13 G HA3 0.413 4.413 3.960 0.066 0.000 0.289 13 G C -1.101 173.751 174.900 -0.080 0.000 1.192 13 G CA -0.553 44.382 45.100 -0.274 0.000 0.921 13 G HN 0.422 nan 8.290 nan 0.000 0.512 14 W N 0.536 121.797 121.300 -0.065 0.000 2.294 14 W HA 0.407 5.108 4.660 0.069 0.000 0.314 14 W C 0.767 177.250 176.519 -0.059 0.000 1.044 14 W CA -1.066 56.249 57.345 -0.050 0.000 1.284 14 W CB 0.687 30.128 29.460 -0.031 0.000 1.231 14 W HN 0.787 nan 8.180 nan 0.000 0.419 15 E N 1.567 121.859 120.200 0.154 0.000 2.268 15 E HA -0.082 4.307 4.350 0.066 0.000 0.195 15 E C 2.023 178.659 176.600 0.060 0.000 0.995 15 E CA 0.917 57.354 56.400 0.062 0.000 0.836 15 E CB 0.172 29.889 29.700 0.029 0.000 0.763 15 E HN 0.614 nan 8.360 nan 0.000 0.491 16 G N 0.864 109.711 108.800 0.079 0.000 2.920 16 G HA2 -0.058 3.942 3.960 0.066 0.000 0.208 16 G HA3 -0.058 3.942 3.960 0.066 0.000 0.208 16 G C 0.580 175.520 174.900 0.068 0.000 1.159 16 G CA -0.278 44.846 45.100 0.041 0.000 0.784 16 G HN 0.081 nan 8.290 nan 0.000 0.535 17 L N 2.012 123.314 121.223 0.132 0.000 2.466 17 L HA 0.372 4.751 4.340 0.066 0.000 0.248 17 L C 1.384 178.307 176.870 0.090 0.000 1.240 17 L CA -0.530 54.401 54.840 0.152 0.000 1.180 17 L CB 0.007 42.227 42.059 0.269 0.000 1.413 17 L HN 0.196 nan 8.230 nan 0.000 0.406 18 I N -0.899 119.712 120.570 0.069 0.000 3.251 18 I HA 0.077 4.286 4.170 0.066 0.000 0.277 18 I C 1.518 177.679 176.117 0.073 0.000 1.268 18 I CA 0.710 62.041 61.300 0.051 0.000 1.449 18 I CB -0.752 37.270 38.000 0.038 0.000 1.083 18 I HN 0.487 nan 8.210 nan 0.000 0.464 19 N N 1.460 120.218 118.700 0.097 0.000 2.463 19 N HA 0.227 5.007 4.740 0.066 0.000 0.181 19 N C 0.804 176.399 175.510 0.142 0.000 1.078 19 N CA 0.883 54.003 53.050 0.116 0.000 0.902 19 N CB 0.272 38.831 38.487 0.121 0.000 0.970 19 N HN 0.531 nan 8.380 nan 0.000 0.451 20 G N -0.931 107.961 108.800 0.154 0.000 2.490 20 G HA2 0.277 4.277 3.960 0.066 0.000 0.308 20 G HA3 0.277 4.277 3.960 0.066 0.000 0.308 20 G C -1.184 173.848 174.900 0.220 0.000 1.286 20 G CA -0.670 44.550 45.100 0.200 0.000 0.825 20 G HN 0.044 nan 8.290 nan 0.000 0.479 21 W N -0.487 120.695 121.300 -0.197 0.000 2.588 21 W HA 0.431 5.128 4.660 0.061 0.000 0.277 21 W C 0.255 176.343 176.519 -0.719 0.000 1.221 21 W CA 0.250 57.288 57.345 -0.512 0.000 1.355 21 W CB -0.089 28.939 29.460 -0.720 0.000 1.083 21 W HN 0.356 nan 8.180 nan 0.000 0.581 22 Y N -0.946 119.450 120.300 0.160 0.000 2.605 22 Y HA 0.743 5.337 4.550 0.073 0.000 0.343 22 Y C 0.712 176.627 175.900 0.026 0.000 1.036 22 Y CA -0.964 57.143 58.100 0.011 0.000 1.065 22 Y CB 1.633 40.074 38.460 -0.032 0.000 1.288 22 Y HN -0.201 nan 8.280 nan 0.000 0.481 23 G N 0.161 109.031 108.800 0.116 0.000 2.554 23 G HA2 0.596 4.596 3.960 0.066 0.000 0.306 23 G HA3 0.596 4.596 3.960 0.066 0.000 0.306 23 G C -2.382 172.535 174.900 0.029 0.000 1.320 23 G CA -0.896 44.292 45.100 0.147 0.000 0.800 23 G HN 0.287 nan 8.290 nan 0.000 0.481 24 F N -0.265 119.930 119.950 0.409 0.000 2.532 24 F HA 0.769 5.335 4.527 0.065 0.000 0.321 24 F C 0.512 176.461 175.800 0.249 0.000 1.089 24 F CA -0.773 57.447 58.000 0.366 0.000 0.926 24 F CB 2.649 41.796 39.000 0.245 0.000 1.168 24 F HN 0.359 nan 8.300 nan 0.000 0.459 25 R N 2.294 122.997 120.500 0.339 0.000 2.412 25 R HA 0.328 4.708 4.340 0.066 0.000 0.304 25 R C -1.041 175.278 176.300 0.031 0.000 1.066 25 R CA -0.653 55.406 56.100 -0.068 0.000 0.923 25 R CB 0.347 30.317 30.300 -0.550 0.000 1.156 25 R HN 0.899 nan 8.270 nan 0.000 0.513 26 H N 1.019 120.115 119.070 0.043 0.000 2.509 26 H HA 0.509 5.103 4.556 0.064 0.000 0.359 26 H C -0.869 174.449 175.328 -0.016 0.000 1.253 26 H CA -0.755 55.308 56.048 0.025 0.000 1.373 26 H CB 1.183 30.950 29.762 0.008 0.000 1.555 26 H HN 0.386 nan 8.280 nan 0.000 0.586 27 Q N 1.569 121.447 119.800 0.130 0.000 2.334 27 Q HA 0.277 4.656 4.340 0.066 0.000 0.249 27 Q C -1.704 174.337 176.000 0.069 0.000 0.909 27 Q CA -0.567 55.265 55.803 0.049 0.000 0.823 27 Q CB 1.015 29.749 28.738 -0.007 0.000 1.353 27 Q HN 1.002 nan 8.270 nan 0.000 0.433 28 N N 1.481 120.231 118.700 0.082 0.000 3.566 28 N HA 0.573 5.352 4.740 0.066 0.000 0.354 28 N C 0.050 175.575 175.510 0.024 0.000 1.632 28 N CA -0.096 52.977 53.050 0.038 0.000 0.690 28 N CB -0.244 38.262 38.487 0.032 0.000 2.273 28 N HN 0.316 nan 8.380 nan 0.000 0.643 29 A N -1.094 121.738 122.820 0.019 0.000 2.119 29 A HA -0.007 4.353 4.320 0.066 0.000 0.216 29 A C 1.509 179.105 177.584 0.020 0.000 1.152 29 A CA 0.902 52.949 52.037 0.015 0.000 0.708 29 A CB -0.713 18.296 19.000 0.015 0.000 0.805 29 A HN 0.631 nan 8.150 nan 0.000 0.460 30 Q N -1.040 118.779 119.800 0.031 0.000 2.425 30 Q HA 0.377 4.756 4.340 0.066 0.000 0.204 30 Q C 0.824 176.848 176.000 0.039 0.000 0.933 30 Q CA 0.298 56.122 55.803 0.034 0.000 0.939 30 Q CB 0.294 29.055 28.738 0.038 0.000 1.044 30 Q HN 0.737 nan 8.270 nan 0.000 0.513 31 G N 1.749 110.572 108.800 0.039 0.000 2.422 31 G HA2 -0.167 3.833 3.960 0.066 0.000 0.607 31 G HA3 -0.167 3.833 3.960 0.066 0.000 0.607 31 G C -1.287 173.618 174.900 0.009 0.000 1.270 31 G CA -0.561 44.548 45.100 0.015 0.000 0.992 31 G HN 0.254 nan 8.290 nan 0.000 0.499 32 E N -0.610 119.545 120.200 -0.075 0.000 2.250 32 E HA 0.753 5.142 4.350 0.066 0.000 0.269 32 E C 0.314 176.711 176.600 -0.338 0.000 1.018 32 E CA -0.420 55.845 56.400 -0.225 0.000 0.873 32 E CB 1.884 31.457 29.700 -0.211 0.000 1.134 32 E HN 1.785 nan 8.360 nan 0.000 0.403 33 G N 0.403 108.756 108.800 -0.745 0.000 2.698 33 G HA2 0.517 4.517 3.960 0.066 0.000 0.293 33 G HA3 0.517 4.517 3.960 0.066 0.000 0.293 33 G C -1.339 173.284 174.900 -0.461 0.000 1.437 33 G CA -0.727 44.059 45.100 -0.523 0.000 0.852 33 G HN 0.475 nan 8.290 nan 0.000 0.499 34 T N 0.005 114.461 114.554 -0.162 0.000 2.881 34 T HA 0.784 5.174 4.350 0.066 0.000 0.290 34 T C -0.308 174.452 174.700 0.100 0.000 1.000 34 T CA -0.097 61.967 62.100 -0.059 0.000 0.978 34 T CB 1.692 70.469 68.868 -0.152 0.000 0.997 34 T HN 1.368 nan 8.240 nan 0.000 0.443 35 A N 1.892 124.848 122.820 0.226 0.000 2.449 35 A HA 0.912 5.271 4.320 0.066 0.000 0.302 35 A C -0.423 177.378 177.584 0.361 0.000 1.048 35 A CA -0.901 51.294 52.037 0.264 0.000 0.708 35 A CB 1.289 20.438 19.000 0.248 0.000 1.274 35 A HN 1.074 nan 8.150 nan 0.000 0.410 36 A N 1.139 124.136 122.820 0.295 0.000 2.327 36 A HA 0.581 4.940 4.320 0.066 0.000 0.283 36 A C -0.402 177.389 177.584 0.345 0.000 1.127 36 A CA -0.248 51.968 52.037 0.299 0.000 0.810 36 A CB 0.279 19.418 19.000 0.232 0.000 1.066 36 A HN 0.800 nan 8.150 nan 0.000 0.492 37 D N 0.825 121.428 120.400 0.338 0.000 2.347 37 D HA 0.249 4.928 4.640 0.066 0.000 0.235 37 D C 0.637 177.105 176.300 0.281 0.000 1.149 37 D CA -0.011 54.202 54.000 0.355 0.000 0.850 37 D CB 0.250 41.224 40.800 0.290 0.000 1.061 37 D HN 0.497 nan 8.370 nan 0.000 0.487 38 Y N 4.712 125.104 120.300 0.153 0.000 2.114 38 Y HA -0.149 4.440 4.550 0.065 0.000 0.284 38 Y C 2.135 178.073 175.900 0.064 0.000 1.143 38 Y CA 1.704 59.859 58.100 0.093 0.000 1.135 38 Y CB 0.134 38.637 38.460 0.072 0.000 0.980 38 Y HN 0.396 nan 8.280 nan 0.000 0.499 39 K N 0.010 120.571 120.400 0.268 0.000 2.009 39 K HA -0.221 4.139 4.320 0.066 0.000 0.210 39 K C 2.328 178.932 176.600 0.005 0.000 1.049 39 K CA 2.138 58.514 56.287 0.148 0.000 0.929 39 K CB -0.392 32.204 32.500 0.161 0.000 0.714 39 K HN 0.519 nan 8.250 nan 0.000 0.440 40 S N -0.502 115.213 115.700 0.026 0.000 2.368 40 S HA -0.112 4.398 4.470 0.066 0.000 0.224 40 S C 2.027 176.656 174.600 0.048 0.000 1.029 40 S CA 1.670 59.847 58.200 -0.038 0.000 0.988 40 S CB -0.655 62.465 63.200 -0.134 0.000 0.838 40 S HN 0.291 nan 8.310 nan 0.000 0.462 41 T N 1.730 116.343 114.554 0.097 0.000 2.737 41 T HA -0.072 4.318 4.350 0.066 0.000 0.265 41 T C 1.989 176.430 174.700 -0.431 0.000 1.038 41 T CA 1.704 63.757 62.100 -0.079 0.000 1.144 41 T CB -0.480 68.344 68.868 -0.073 0.000 0.866 41 T HN 0.413 nan 8.240 nan 0.000 0.434 42 Q N 1.024 120.558 119.800 -0.444 0.000 2.124 42 Q HA -0.040 4.339 4.340 0.066 0.000 0.202 42 Q C 2.468 178.273 176.000 -0.325 0.000 0.977 42 Q CA 1.602 57.116 55.803 -0.482 0.000 0.850 42 Q CB -0.696 27.670 28.738 -0.620 0.000 0.901 42 Q HN 0.445 nan 8.270 nan 0.000 0.429 43 S N -0.872 114.692 115.700 -0.227 0.000 2.370 43 S HA -0.170 4.340 4.470 0.066 0.000 0.226 43 S C 1.877 176.364 174.600 -0.188 0.000 1.033 43 S CA 1.380 59.485 58.200 -0.159 0.000 1.011 43 S CB -0.458 62.676 63.200 -0.110 0.000 0.852 43 S HN 0.525 nan 8.310 nan 0.000 0.457 44 A N 1.330 124.004 122.820 -0.243 0.000 1.873 44 A HA 0.070 4.429 4.320 0.066 0.000 0.215 44 A C 2.164 179.453 177.584 -0.492 0.000 1.186 44 A CA 1.434 53.298 52.037 -0.289 0.000 0.616 44 A CB -0.810 18.069 19.000 -0.203 0.000 0.823 44 A HN 0.617 nan 8.150 nan 0.000 0.442 45 I N 0.032 120.147 120.570 -0.759 0.000 2.226 45 I HA -0.258 3.952 4.170 0.066 0.000 0.245 45 I C 1.831 177.783 176.117 -0.275 0.000 1.100 45 I CA 1.524 62.461 61.300 -0.606 0.000 1.374 45 I CB -0.494 37.144 38.000 -0.603 0.000 1.057 45 I HN 0.250 nan 8.210 nan 0.000 0.413 46 D N 0.539 120.801 120.400 -0.229 0.000 2.149 46 D HA -0.203 4.477 4.640 0.066 0.000 0.198 46 D C 2.265 178.519 176.300 -0.077 0.000 0.990 46 D CA 1.242 55.167 54.000 -0.125 0.000 0.839 46 D CB -0.239 40.497 40.800 -0.106 0.000 0.948 46 D HN 0.462 nan 8.370 nan 0.000 0.460 47 Q N -0.373 119.380 119.800 -0.079 0.000 2.079 47 Q HA -0.070 4.310 4.340 0.066 0.000 0.200 47 Q C 2.236 178.245 176.000 0.015 0.000 0.974 47 Q CA 0.631 56.424 55.803 -0.016 0.000 0.840 47 Q CB 0.039 28.776 28.738 -0.002 0.000 0.898 47 Q HN 0.242 nan 8.270 nan 0.000 0.430 48 I N 0.337 120.907 120.570 0.000 0.000 2.315 48 I HA -0.237 3.973 4.170 0.066 0.000 0.248 48 I C 2.176 178.313 176.117 0.032 0.000 1.117 48 I CA 1.382 62.712 61.300 0.050 0.000 1.404 48 I CB -0.397 37.669 38.000 0.110 0.000 1.071 48 I HN 0.149 nan 8.210 nan 0.000 0.419 49 T N 0.106 114.658 114.554 -0.003 0.000 2.684 49 T HA -0.170 4.219 4.350 0.066 0.000 0.267 49 T C 2.039 176.743 174.700 0.007 0.000 1.036 49 T CA 1.506 63.605 62.100 -0.002 0.000 1.148 49 T CB -1.036 67.817 68.868 -0.025 0.000 0.863 49 T HN 0.546 nan 8.240 nan 0.000 0.436 50 G N 1.783 110.586 108.800 0.005 0.000 2.529 50 G HA2 -0.299 3.700 3.960 0.066 0.000 0.219 50 G HA3 -0.299 3.700 3.960 0.066 0.000 0.219 50 G C 1.593 176.507 174.900 0.023 0.000 1.177 50 G CA 1.106 46.214 45.100 0.013 0.000 0.773 50 G HN 0.444 nan 8.290 nan 0.000 0.573 51 K N -0.239 120.182 120.400 0.036 0.000 2.063 51 K HA 0.022 4.381 4.320 0.066 0.000 0.208 51 K C 2.565 179.184 176.600 0.031 0.000 1.048 51 K CA 0.968 57.279 56.287 0.040 0.000 0.928 51 K CB -0.284 32.253 32.500 0.061 0.000 0.713 51 K HN 0.291 nan 8.250 nan 0.000 0.442 52 L N 1.052 122.292 121.223 0.030 0.000 2.093 52 L HA -0.178 4.201 4.340 0.066 0.000 0.208 52 L C 1.821 178.702 176.870 0.017 0.000 1.085 52 L CA 0.839 55.693 54.840 0.024 0.000 0.755 52 L CB -0.447 41.626 42.059 0.025 0.000 0.904 52 L HN 0.191 nan 8.230 nan 0.000 0.435 53 N N 0.154 118.863 118.700 0.015 0.000 2.289 53 N HA -0.148 4.631 4.740 0.066 0.000 0.184 53 N C 1.896 177.414 175.510 0.013 0.000 1.016 53 N CA 1.066 54.123 53.050 0.012 0.000 0.872 53 N CB -0.174 38.319 38.487 0.009 0.000 0.973 53 N HN 0.331 nan 8.380 nan 0.000 0.433 54 R N 0.050 120.560 120.500 0.016 0.000 2.075 54 R HA 0.160 4.539 4.340 0.066 0.000 0.226 54 R C 1.936 178.248 176.300 0.019 0.000 1.114 54 R CA 0.696 56.806 56.100 0.017 0.000 0.972 54 R CB -0.023 30.288 30.300 0.018 0.000 0.869 54 R HN 0.189 nan 8.270 nan 0.000 0.437 55 L N 0.344 121.578 121.223 0.019 0.000 2.298 55 L HA 0.153 4.533 4.340 0.066 0.000 0.209 55 L C 0.478 177.353 176.870 0.008 0.000 1.084 55 L CA 0.111 54.962 54.840 0.018 0.000 0.816 55 L CB 0.175 42.246 42.059 0.021 0.000 0.967 55 L HN 0.028 nan 8.230 nan 0.000 0.460 56 I N 0.643 121.218 120.570 0.008 0.000 2.385 56 I HA 0.322 4.532 4.170 0.066 0.000 0.294 56 I C 1.114 177.232 176.117 0.001 0.000 0.988 56 I CA -0.019 61.282 61.300 0.003 0.000 1.265 56 I CB 0.518 38.521 38.000 0.005 0.000 1.388 56 I HN 0.295 nan 8.210 nan 0.000 0.480 57 G N 4.967 113.765 108.800 -0.003 0.000 2.182 57 G HA2 -0.252 3.748 3.960 0.066 0.000 0.248 57 G HA3 -0.252 3.748 3.960 0.066 0.000 0.248 57 G C 0.294 175.192 174.900 -0.002 0.000 1.042 57 G CA -0.223 44.875 45.100 -0.003 0.000 0.775 57 G HN 0.632 nan 8.290 nan 0.000 0.501 58 K N 0.112 120.509 120.400 -0.005 0.000 2.219 58 K HA 0.434 4.793 4.320 0.066 0.000 0.258 58 K C 0.488 177.086 176.600 -0.005 0.000 1.008 58 K CA 0.197 56.483 56.287 -0.002 0.000 0.928 58 K CB 0.479 32.977 32.500 -0.003 0.000 0.983 58 K HN 0.104 nan 8.250 nan 0.000 0.484 59 T N 2.972 117.526 114.554 0.000 0.000 2.794 59 T HA 0.155 4.544 4.350 0.066 0.000 0.304 59 T C -0.143 174.558 174.700 0.002 0.000 0.973 59 T CA -0.676 61.424 62.100 -0.001 0.000 0.972 59 T CB -0.095 68.773 68.868 0.001 0.000 0.952 59 T HN 0.398 nan 8.240 nan 0.000 0.509 60 N N 3.461 122.160 118.700 -0.001 0.000 2.503 60 N HA 0.119 4.899 4.740 0.066 0.000 0.267 60 N C 0.388 175.909 175.510 0.019 0.000 1.214 60 N CA -0.409 52.646 53.050 0.009 0.000 0.959 60 N CB 1.021 39.507 38.487 -0.001 0.000 1.142 60 N HN 0.672 nan 8.380 nan 0.000 0.455 61 Q N 0.072 119.896 119.800 0.040 0.000 2.260 61 Q HA 0.211 4.591 4.340 0.066 0.000 0.242 61 Q C -0.354 175.616 176.000 -0.050 0.000 0.932 61 Q CA -0.636 55.150 55.803 -0.028 0.000 0.891 61 Q CB 1.387 30.078 28.738 -0.078 0.000 1.222 61 Q HN 0.418 nan 8.270 nan 0.000 0.453 62 Q N 1.526 121.235 119.800 -0.152 0.000 2.352 62 Q HA 0.253 4.633 4.340 0.066 0.000 0.260 62 Q C -1.571 174.224 176.000 -0.342 0.000 0.976 62 Q CA 0.055 55.783 55.803 -0.124 0.000 0.881 62 Q CB 0.493 29.171 28.738 -0.101 0.000 1.235 62 Q HN 0.594 nan 8.270 nan 0.000 0.419 63 F N 1.439 121.377 119.950 -0.020 0.000 2.565 63 F HA 0.354 4.920 4.527 0.066 0.000 0.313 63 F C -0.076 175.714 175.800 -0.017 0.000 1.091 63 F CA -0.775 57.215 58.000 -0.017 0.000 0.915 63 F CB 2.006 40.993 39.000 -0.022 0.000 1.208 63 F HN 0.509 nan 8.300 nan 0.000 0.453 64 E N 1.784 122.079 120.200 0.158 0.000 2.254 64 E HA 0.491 4.880 4.350 0.066 0.000 0.258 64 E C -0.942 175.708 176.600 0.083 0.000 1.033 64 E CA -1.106 55.345 56.400 0.085 0.000 0.893 64 E CB 1.659 31.385 29.700 0.043 0.000 1.204 64 E HN 0.418 nan 8.360 nan 0.000 0.425 65 L N 1.993 123.240 121.223 0.040 0.000 2.490 65 L HA 0.024 4.404 4.340 0.066 0.000 0.274 65 L C 0.911 177.796 176.870 0.025 0.000 1.201 65 L CA 0.583 55.433 54.840 0.017 0.000 0.869 65 L CB 0.175 42.229 42.059 -0.008 0.000 1.123 65 L HN 0.610 nan 8.230 nan 0.000 0.484 66 I N -2.279 118.302 120.570 0.020 0.000 4.439 66 I HA 0.280 4.490 4.170 0.066 0.000 0.331 66 I C -0.294 175.829 176.117 0.011 0.000 1.345 66 I CA -0.406 60.909 61.300 0.025 0.000 1.193 66 I CB 0.536 38.561 38.000 0.042 0.000 1.221 66 I HN 0.466 nan 8.210 nan 0.000 0.429 67 D N 0.182 120.577 120.400 -0.008 0.000 2.758 67 D HA 0.396 5.075 4.640 0.066 0.000 0.279 67 D C -0.932 175.338 176.300 -0.050 0.000 1.111 67 D CA -0.694 53.294 54.000 -0.020 0.000 1.109 67 D CB 0.616 41.406 40.800 -0.018 0.000 1.428 67 D HN -0.050 nan 8.370 nan 0.000 0.586 68 N N -0.660 118.002 118.700 -0.064 0.000 2.430 68 N HA 0.142 4.921 4.740 0.066 0.000 0.290 68 N C -0.428 174.993 175.510 -0.149 0.000 1.063 68 N CA -0.228 52.758 53.050 -0.108 0.000 0.883 68 N CB 2.120 40.582 38.487 -0.042 0.000 1.465 68 N HN 0.484 nan 8.380 nan 0.000 0.493 69 E N 1.717 121.721 120.200 -0.326 0.000 2.216 69 E HA -0.004 4.385 4.350 0.066 0.000 0.192 69 E C 0.344 176.849 176.600 -0.159 0.000 0.988 69 E CA 1.093 57.293 56.400 -0.333 0.000 0.834 69 E CB 0.191 29.557 29.700 -0.557 0.000 0.772 69 E HN 0.523 nan 8.360 nan 0.000 0.479 70 F N -0.166 119.789 119.950 0.009 0.000 2.714 70 F HA 0.231 4.798 4.527 0.066 0.000 0.294 70 F C 0.485 176.290 175.800 0.008 0.000 1.120 70 F CA -0.066 57.938 58.000 0.008 0.000 1.398 70 F CB 0.233 39.238 39.000 0.007 0.000 1.120 70 F HN -0.201 nan 8.300 nan 0.000 0.589 71 N N 0.401 119.188 118.700 0.145 0.000 2.701 71 N HA 0.043 4.822 4.740 0.066 0.000 0.258 71 N C -1.011 174.527 175.510 0.047 0.000 1.262 71 N CA -0.148 52.958 53.050 0.093 0.000 0.780 71 N CB 0.728 39.271 38.487 0.094 0.000 1.380 71 N HN 0.027 nan 8.380 nan 0.000 0.548 72 E N 3.250 123.473 120.200 0.039 0.000 2.558 72 E HA -0.020 4.370 4.350 0.066 0.000 0.255 72 E C 0.395 177.007 176.600 0.020 0.000 0.968 72 E CA -0.046 56.367 56.400 0.023 0.000 0.939 72 E CB 0.481 30.195 29.700 0.023 0.000 0.921 72 E HN 0.584 nan 8.360 nan 0.000 0.477 73 I N 0.843 121.422 120.570 0.014 0.000 3.211 73 I HA 0.122 4.331 4.170 0.066 0.000 0.297 73 I C 0.471 176.597 176.117 0.017 0.000 1.095 73 I CA -0.898 60.412 61.300 0.016 0.000 1.239 73 I CB 0.379 38.387 38.000 0.014 0.000 1.455 73 I HN 0.500 nan 8.210 nan 0.000 0.630 74 E N 2.297 122.507 120.200 0.016 0.000 2.452 74 E HA -0.042 4.348 4.350 0.066 0.000 0.261 74 E C 0.210 176.819 176.600 0.015 0.000 0.987 74 E CA -0.424 55.985 56.400 0.015 0.000 0.926 74 E CB 0.645 30.354 29.700 0.014 0.000 0.934 74 E HN 0.580 nan 8.360 nan 0.000 0.452 75 Q N 2.293 122.100 119.800 0.012 0.000 2.181 75 Q HA -0.272 4.107 4.340 0.066 0.000 0.205 75 Q C 1.867 177.874 176.000 0.011 0.000 0.980 75 Q CA 1.935 57.745 55.803 0.011 0.000 0.862 75 Q CB -0.222 28.520 28.738 0.006 0.000 0.905 75 Q HN 0.803 nan 8.270 nan 0.000 0.429 76 Q N -0.063 119.742 119.800 0.008 0.000 2.020 76 Q HA -0.114 4.266 4.340 0.066 0.000 0.198 76 Q C 2.124 178.135 176.000 0.018 0.000 0.974 76 Q CA 0.734 56.540 55.803 0.005 0.000 0.829 76 Q CB 0.155 28.892 28.738 -0.001 0.000 0.894 76 Q HN 0.258 nan 8.270 nan 0.000 0.433 77 I N 0.419 121.004 120.570 0.025 0.000 2.208 77 I HA -0.197 4.013 4.170 0.066 0.000 0.245 77 I C 2.337 178.483 176.117 0.049 0.000 1.097 77 I CA 1.641 62.965 61.300 0.039 0.000 1.363 77 I CB -1.715 36.306 38.000 0.034 0.000 1.051 77 I HN 0.379 nan 8.210 nan 0.000 0.413 78 G N 1.346 110.168 108.800 0.037 0.000 2.476 78 G HA2 -0.296 3.704 3.960 0.066 0.000 0.218 78 G HA3 -0.296 3.704 3.960 0.066 0.000 0.218 78 G C 1.545 176.478 174.900 0.055 0.000 1.164 78 G CA 0.744 45.867 45.100 0.039 0.000 0.768 78 G HN 0.346 nan 8.290 nan 0.000 0.560 79 N N 0.231 118.961 118.700 0.052 0.000 2.166 79 N HA -0.098 4.681 4.740 0.066 0.000 0.186 79 N C 2.385 177.973 175.510 0.130 0.000 1.019 79 N CA 1.229 54.318 53.050 0.066 0.000 0.856 79 N CB -0.250 38.251 38.487 0.024 0.000 0.993 79 N HN 0.204 nan 8.380 nan 0.000 0.426 80 V N 1.717 121.710 119.914 0.132 0.000 2.358 80 V HA -0.167 3.992 4.120 0.066 0.000 0.246 80 V C 2.316 178.576 176.094 0.276 0.000 1.047 80 V CA 1.094 63.546 62.300 0.254 0.000 1.035 80 V CB -0.326 31.609 31.823 0.187 0.000 0.658 80 V HN 0.202 nan 8.190 nan 0.000 0.452 81 I N 0.476 121.137 120.570 0.151 0.000 2.179 81 I HA -0.244 3.965 4.170 0.066 0.000 0.242 81 I C 2.399 178.567 176.117 0.086 0.000 1.088 81 I CA 1.627 62.985 61.300 0.096 0.000 1.357 81 I CB -0.523 37.512 38.000 0.058 0.000 1.051 81 I HN 0.341 nan 8.210 nan 0.000 0.409 82 N N 0.076 118.838 118.700 0.102 0.000 2.104 82 N HA -0.257 4.523 4.740 0.066 0.000 0.190 82 N C 1.408 176.996 175.510 0.131 0.000 1.024 82 N CA 1.319 54.424 53.050 0.091 0.000 0.853 82 N CB -0.586 37.952 38.487 0.085 0.000 1.008 82 N HN 0.505 nan 8.380 nan 0.000 0.424 83 W N 1.832 123.130 121.300 -0.003 0.000 2.358 83 W HA -0.106 4.594 4.660 0.066 0.000 0.303 83 W C 1.977 178.495 176.519 -0.002 0.000 1.208 83 W CA 1.622 58.965 57.345 -0.003 0.000 1.274 83 W CB -0.753 28.705 29.460 -0.003 0.000 1.138 83 W HN -0.095 nan 8.180 nan 0.000 0.515 84 T N 0.690 115.124 114.554 -0.201 0.000 2.701 84 T HA -0.219 4.171 4.350 0.066 0.000 0.263 84 T C 1.878 176.420 174.700 -0.263 0.000 1.040 84 T CA 1.812 63.662 62.100 -0.418 0.000 1.147 84 T CB -0.494 68.266 68.868 -0.181 0.000 0.865 84 T HN 0.209 nan 8.240 nan 0.000 0.426 85 R N 1.062 121.487 120.500 -0.125 0.000 2.094 85 R HA -0.167 4.213 4.340 0.066 0.000 0.239 85 R C 1.934 178.181 176.300 -0.088 0.000 1.137 85 R CA 2.080 58.125 56.100 -0.091 0.000 0.943 85 R CB -0.369 29.898 30.300 -0.055 0.000 0.850 85 R HN 0.292 nan 8.270 nan 0.000 0.433 86 D N 0.112 120.465 120.400 -0.079 0.000 2.144 86 D HA -0.141 4.539 4.640 0.066 0.000 0.199 86 D C 1.735 177.981 176.300 -0.090 0.000 0.984 86 D CA 1.511 55.478 54.000 -0.055 0.000 0.834 86 D CB -0.229 40.563 40.800 -0.014 0.000 0.955 86 D HN 0.449 nan 8.370 nan 0.000 0.465 87 A N 0.944 123.648 122.820 -0.194 0.000 1.930 87 A HA -0.147 4.212 4.320 0.066 0.000 0.217 87 A C 2.200 179.687 177.584 -0.163 0.000 1.175 87 A CA 1.127 53.027 52.037 -0.229 0.000 0.627 87 A CB -0.337 18.398 19.000 -0.442 0.000 0.815 87 A HN 0.087 nan 8.150 nan 0.000 0.443 88 M N -0.466 119.054 119.600 -0.133 0.000 2.086 88 M HA -0.110 4.409 4.480 0.066 0.000 0.261 88 M C 2.214 178.566 176.300 0.087 0.000 1.067 88 M CA 2.058 57.341 55.300 -0.027 0.000 1.116 88 M CB -1.983 30.624 32.600 0.012 0.000 1.348 88 M HN 0.422 nan 8.290 nan 0.000 0.407 89 T N 0.696 115.283 114.554 0.054 0.000 2.720 89 T HA -0.141 4.249 4.350 0.066 0.000 0.268 89 T C 1.771 176.524 174.700 0.087 0.000 1.037 89 T CA 1.266 63.417 62.100 0.085 0.000 1.144 89 T CB -0.159 68.724 68.868 0.025 0.000 0.864 89 T HN 0.329 nan 8.240 nan 0.000 0.444 90 E N 0.722 120.938 120.200 0.026 0.000 2.077 90 E HA -0.027 4.362 4.350 0.066 0.000 0.193 90 E C 2.284 178.900 176.600 0.027 0.000 0.989 90 E CA 0.790 57.203 56.400 0.021 0.000 0.800 90 E CB -0.362 29.326 29.700 -0.020 0.000 0.746 90 E HN 0.523 nan 8.360 nan 0.000 0.452 91 I N -0.590 119.952 120.570 -0.047 0.000 2.202 91 I HA -0.236 3.974 4.170 0.066 0.000 0.242 91 I C 2.283 178.355 176.117 -0.074 0.000 1.091 91 I CA 1.186 62.407 61.300 -0.132 0.000 1.368 91 I CB -0.306 37.517 38.000 -0.294 0.000 1.058 91 I HN 0.137 nan 8.210 nan 0.000 0.410 92 W N 0.697 122.009 121.300 0.020 0.000 2.388 92 W HA -0.167 4.532 4.660 0.065 0.000 0.294 92 W C 2.881 179.418 176.519 0.030 0.000 1.212 92 W CA 0.964 58.320 57.345 0.018 0.000 1.271 92 W CB -0.257 29.190 29.460 -0.022 0.000 1.126 92 W HN -0.021 nan 8.180 nan 0.000 0.535 93 S N -0.577 115.275 115.700 0.253 0.000 2.356 93 S HA -0.289 4.221 4.470 0.066 0.000 0.223 93 S C 1.426 176.108 174.600 0.138 0.000 1.032 93 S CA 1.530 59.826 58.200 0.160 0.000 1.005 93 S CB -0.977 62.290 63.200 0.112 0.000 0.867 93 S HN 0.412 nan 8.310 nan 0.000 0.449 94 Y N 3.205 123.518 120.300 0.022 0.000 2.097 94 Y HA -0.226 4.363 4.550 0.066 0.000 0.282 94 Y C 2.113 178.011 175.900 -0.003 0.000 1.152 94 Y CA 1.807 59.902 58.100 -0.008 0.000 1.136 94 Y CB -0.554 37.879 38.460 -0.045 0.000 0.975 94 Y HN 0.151 nan 8.280 nan 0.000 0.498 95 N N 0.563 119.334 118.700 0.119 0.000 2.104 95 N HA -0.199 4.580 4.740 0.066 0.000 0.190 95 N C 1.949 177.470 175.510 0.018 0.000 1.024 95 N CA 1.589 54.654 53.050 0.026 0.000 0.853 95 N CB -0.829 37.662 38.487 0.007 0.000 1.008 95 N HN 0.574 nan 8.380 nan 0.000 0.424 96 A N 0.771 123.653 122.820 0.104 0.000 1.873 96 A HA -0.149 4.210 4.320 0.066 0.000 0.215 96 A C 2.191 179.772 177.584 -0.005 0.000 1.186 96 A CA 1.641 53.729 52.037 0.084 0.000 0.616 96 A CB -0.624 18.442 19.000 0.110 0.000 0.823 96 A HN 0.408 nan 8.150 nan 0.000 0.442 97 E N -0.706 119.465 120.200 -0.049 0.000 2.072 97 E HA -0.178 4.212 4.350 0.066 0.000 0.191 97 E C 1.899 178.420 176.600 -0.131 0.000 0.985 97 E CA 1.214 57.566 56.400 -0.081 0.000 0.801 97 E CB -0.184 29.467 29.700 -0.083 0.000 0.750 97 E HN 0.452 nan 8.360 nan 0.000 0.452 98 L N 0.701 121.778 121.223 -0.243 0.000 2.017 98 L HA -0.131 4.248 4.340 0.066 0.000 0.208 98 L C 2.242 179.038 176.870 -0.124 0.000 1.073 98 L CA 1.445 56.133 54.840 -0.252 0.000 0.745 98 L CB -0.730 41.062 42.059 -0.444 0.000 0.894 98 L HN 0.295 nan 8.230 nan 0.000 0.432 99 L N -1.000 120.172 121.223 -0.085 0.000 1.990 99 L HA -0.214 4.166 4.340 0.066 0.000 0.213 99 L C 2.399 179.260 176.870 -0.016 0.000 1.072 99 L CA 2.172 56.995 54.840 -0.028 0.000 0.755 99 L CB -0.882 41.185 42.059 0.013 0.000 0.889 99 L HN 0.137 nan 8.230 nan 0.000 0.432 100 V N -0.054 119.850 119.914 -0.016 0.000 2.295 100 V HA -0.293 3.866 4.120 0.066 0.000 0.246 100 V C 2.786 178.875 176.094 -0.008 0.000 1.049 100 V CA 1.699 63.996 62.300 -0.005 0.000 1.024 100 V CB -1.209 30.610 31.823 -0.007 0.000 0.648 100 V HN 0.663 nan 8.190 nan 0.000 0.447 101 A N -0.665 122.139 122.820 -0.027 0.000 1.877 101 A HA -0.279 4.081 4.320 0.066 0.000 0.216 101 A C 2.300 179.880 177.584 -0.007 0.000 1.186 101 A CA 2.426 54.449 52.037 -0.024 0.000 0.620 101 A CB -0.542 18.430 19.000 -0.046 0.000 0.822 101 A HN 0.496 nan 8.150 nan 0.000 0.443 102 M N -0.870 118.722 119.600 -0.013 0.000 2.086 102 M HA -0.152 4.368 4.480 0.066 0.000 0.261 102 M C 1.965 178.291 176.300 0.043 0.000 1.067 102 M CA 1.898 57.202 55.300 0.006 0.000 1.116 102 M CB -0.347 32.245 32.600 -0.014 0.000 1.348 102 M HN 0.409 nan 8.290 nan 0.000 0.407 103 E N 0.661 120.884 120.200 0.038 0.000 2.077 103 E HA -0.186 4.203 4.350 0.066 0.000 0.193 103 E C 1.653 178.317 176.600 0.108 0.000 0.989 103 E CA 1.298 57.743 56.400 0.075 0.000 0.800 103 E CB -0.616 29.115 29.700 0.051 0.000 0.746 103 E HN 0.605 nan 8.360 nan 0.000 0.452 104 N N 1.103 119.841 118.700 0.063 0.000 2.120 104 N HA -0.183 4.597 4.740 0.066 0.000 0.188 104 N C 1.864 177.406 175.510 0.054 0.000 1.024 104 N CA 1.105 54.185 53.050 0.050 0.000 0.852 104 N CB -0.484 38.016 38.487 0.021 0.000 1.003 104 N HN 0.152 nan 8.380 nan 0.000 0.424 105 Q N 0.177 120.011 119.800 0.057 0.000 2.096 105 Q HA -0.172 4.208 4.340 0.066 0.000 0.204 105 Q C 2.064 178.120 176.000 0.092 0.000 0.982 105 Q CA 1.512 57.349 55.803 0.057 0.000 0.850 105 Q CB -0.345 28.423 28.738 0.050 0.000 0.901 105 Q HN 0.572 nan 8.270 nan 0.000 0.422 106 H N -1.285 117.806 119.070 0.036 0.000 2.357 106 H HA -0.061 4.535 4.556 0.067 0.000 0.301 106 H C 1.465 176.835 175.328 0.071 0.000 1.082 106 H CA 1.766 57.848 56.048 0.056 0.000 1.342 106 H CB 0.231 30.021 29.762 0.047 0.000 1.389 106 H HN 0.325 nan 8.280 nan 0.000 0.511 107 T N 1.562 116.143 114.554 0.045 0.000 2.652 107 T HA -0.126 4.263 4.350 0.066 0.000 0.267 107 T C 2.318 177.015 174.700 -0.005 0.000 1.039 107 T CA 1.595 63.705 62.100 0.016 0.000 1.153 107 T CB -0.274 68.643 68.868 0.081 0.000 0.863 107 T HN 0.271 nan 8.240 nan 0.000 0.428 108 I N 1.342 121.917 120.570 0.007 0.000 2.163 108 I HA -0.199 4.011 4.170 0.066 0.000 0.243 108 I C 2.344 178.474 176.117 0.021 0.000 1.085 108 I CA 1.300 62.603 61.300 0.006 0.000 1.347 108 I CB -0.401 37.597 38.000 -0.003 0.000 1.044 108 I HN 0.146 nan 8.210 nan 0.000 0.408 109 D N 0.683 121.098 120.400 0.024 0.000 2.178 109 D HA -0.166 4.513 4.640 0.066 0.000 0.201 109 D C 2.155 178.504 176.300 0.083 0.000 0.980 109 D CA 1.041 55.110 54.000 0.115 0.000 0.842 109 D CB -0.244 40.632 40.800 0.125 0.000 0.948 109 D HN 0.340 nan 8.370 nan 0.000 0.472 110 L N 0.391 121.546 121.223 -0.112 0.000 2.046 110 L HA -0.143 4.236 4.340 0.066 0.000 0.208 110 L C 2.178 179.013 176.870 -0.058 0.000 1.077 110 L CA 1.559 56.295 54.840 -0.173 0.000 0.747 110 L CB -0.144 41.749 42.059 -0.277 0.000 0.896 110 L HN -0.046 nan 8.230 nan 0.000 0.432 111 A N -0.601 122.250 122.820 0.052 0.000 1.930 111 A HA -0.257 4.103 4.320 0.066 0.000 0.217 111 A C 1.976 179.643 177.584 0.139 0.000 1.175 111 A CA 1.760 53.918 52.037 0.202 0.000 0.627 111 A CB -0.748 18.377 19.000 0.209 0.000 0.815 111 A HN 0.573 nan 8.150 nan 0.000 0.443 112 D N -0.472 119.960 120.400 0.053 0.000 2.117 112 D HA -0.130 4.549 4.640 0.066 0.000 0.197 112 D C 2.249 178.482 176.300 -0.112 0.000 0.987 112 D CA 1.582 55.597 54.000 0.026 0.000 0.829 112 D CB -0.143 40.730 40.800 0.122 0.000 0.961 112 D HN 0.343 nan 8.370 nan 0.000 0.460 113 S N -0.252 115.247 115.700 -0.334 0.000 2.359 113 S HA -0.174 4.336 4.470 0.066 0.000 0.224 113 S C 1.761 176.073 174.600 -0.479 0.000 1.035 113 S CA 1.238 58.927 58.200 -0.853 0.000 1.018 113 S CB -0.269 62.304 63.200 -1.045 0.000 0.876 113 S HN 0.185 nan 8.310 nan 0.000 0.448 114 E N 0.505 120.496 120.200 -0.348 0.000 2.153 114 E HA -0.117 4.273 4.350 0.066 0.000 0.194 114 E C 1.902 178.143 176.600 -0.598 0.000 0.988 114 E CA 1.008 57.159 56.400 -0.414 0.000 0.811 114 E CB -0.443 29.038 29.700 -0.365 0.000 0.746 114 E HN 0.599 nan 8.360 nan 0.000 0.466 115 M N 0.431 119.722 119.600 -0.516 0.000 2.099 115 M HA -0.091 4.428 4.480 0.066 0.000 0.262 115 M C 2.349 178.554 176.300 -0.159 0.000 1.067 115 M CA 1.440 56.508 55.300 -0.386 0.000 1.124 115 M CB -0.394 32.122 32.600 -0.140 0.000 1.353 115 M HN -0.039 nan 8.290 nan 0.000 0.410 116 S N -0.115 115.519 115.700 -0.110 0.000 2.368 116 S HA -0.176 4.334 4.470 0.066 0.000 0.225 116 S C 1.921 176.560 174.600 0.065 0.000 1.030 116 S CA 1.636 59.865 58.200 0.049 0.000 0.999 116 S CB -0.242 62.991 63.200 0.055 0.000 0.844 116 S HN 0.571 nan 8.310 nan 0.000 0.459 117 K N 0.313 120.666 120.400 -0.079 0.000 2.032 117 K HA -0.114 4.246 4.320 0.066 0.000 0.209 117 K C 2.116 178.707 176.600 -0.014 0.000 1.048 117 K CA 1.515 57.767 56.287 -0.059 0.000 0.927 117 K CB -0.463 31.957 32.500 -0.133 0.000 0.712 117 K HN 0.328 nan 8.250 nan 0.000 0.441 118 L N 0.491 121.675 121.223 -0.066 0.000 2.017 118 L HA -0.201 4.178 4.340 0.066 0.000 0.208 118 L C 2.262 179.181 176.870 0.082 0.000 1.073 118 L CA 1.598 56.416 54.840 -0.037 0.000 0.745 118 L CB -0.737 41.226 42.059 -0.161 0.000 0.894 118 L HN 0.161 nan 8.230 nan 0.000 0.432 119 Y N 0.558 120.881 120.300 0.037 0.000 2.081 119 Y HA -0.280 4.285 4.550 0.023 0.000 0.280 119 Y C 2.455 178.488 175.900 0.222 0.000 1.163 119 Y CA 2.288 60.506 58.100 0.197 0.000 1.135 119 Y CB -0.149 38.458 38.460 0.246 0.000 0.970 119 Y HN 0.296 nan 8.280 nan 0.000 0.498 120 E N 0.296 120.637 120.200 0.235 0.000 2.153 120 E HA -0.235 4.155 4.350 0.066 0.000 0.194 120 E C 2.298 178.902 176.600 0.007 0.000 0.988 120 E CA 1.232 57.701 56.400 0.115 0.000 0.811 120 E CB -0.416 29.371 29.700 0.145 0.000 0.746 120 E HN 0.546 nan 8.360 nan 0.000 0.466 121 R N 0.846 121.352 120.500 0.010 0.000 2.073 121 R HA -0.119 4.261 4.340 0.066 0.000 0.234 121 R C 2.315 178.571 176.300 -0.073 0.000 1.134 121 R CA 1.463 57.556 56.100 -0.012 0.000 0.952 121 R CB -0.196 30.116 30.300 0.020 0.000 0.850 121 R HN -0.011 nan 8.270 nan 0.000 0.433 122 V N 1.826 121.671 119.914 -0.115 0.000 2.287 122 V HA -0.288 3.871 4.120 0.066 0.000 0.248 122 V C 2.523 178.279 176.094 -0.564 0.000 1.053 122 V CA 2.274 64.391 62.300 -0.304 0.000 1.027 122 V CB -0.652 30.987 31.823 -0.307 0.000 0.646 122 V HN 0.447 nan 8.190 nan 0.000 0.447 123 K N 0.332 120.411 120.400 -0.534 0.000 2.009 123 K HA -0.259 4.100 4.320 0.066 0.000 0.210 123 K C 2.256 178.734 176.600 -0.203 0.000 1.049 123 K CA 1.957 58.016 56.287 -0.379 0.000 0.929 123 K CB -0.188 32.286 32.500 -0.044 0.000 0.714 123 K HN 0.351 nan 8.250 nan 0.000 0.440 124 K N 0.324 120.648 120.400 -0.126 0.000 2.211 124 K HA -0.161 4.198 4.320 0.066 0.000 0.203 124 K C 2.281 178.829 176.600 -0.086 0.000 1.050 124 K CA 1.246 57.486 56.287 -0.079 0.000 0.945 124 K CB 0.055 32.530 32.500 -0.041 0.000 0.732 124 K HN 0.293 nan 8.250 nan 0.000 0.451 125 Q N 0.541 120.278 119.800 -0.105 0.000 2.049 125 Q HA -0.054 4.325 4.340 0.066 0.000 0.198 125 Q C 1.811 177.812 176.000 0.000 0.000 0.971 125 Q CA 0.942 56.721 55.803 -0.040 0.000 0.833 125 Q CB 0.175 28.875 28.738 -0.064 0.000 0.896 125 Q HN 0.288 nan 8.270 nan 0.000 0.434 126 L N 0.114 121.244 121.223 -0.154 0.000 2.465 126 L HA -0.084 4.296 4.340 0.066 0.000 0.224 126 L C 0.993 177.887 176.870 0.040 0.000 1.145 126 L CA 0.089 54.866 54.840 -0.104 0.000 0.834 126 L CB -0.201 41.654 42.059 -0.341 0.000 0.944 126 L HN 0.241 nan 8.230 nan 0.000 0.451 127 R N 0.199 120.666 120.500 -0.056 0.000 3.869 127 R HA -0.263 4.117 4.340 0.066 0.000 0.424 127 R C 0.928 177.230 176.300 0.003 0.000 0.241 127 R CA 1.918 57.963 56.100 -0.093 0.000 1.351 127 R CB -1.211 28.900 30.300 -0.315 0.000 0.979 127 R HN 0.193 nan 8.270 nan 0.000 0.572 128 E N 1.698 121.924 120.200 0.043 0.000 2.419 128 E HA 0.124 4.513 4.350 0.066 0.000 0.190 128 E C 0.588 177.271 176.600 0.138 0.000 1.040 128 E CA 0.001 56.444 56.400 0.073 0.000 0.900 128 E CB -0.082 29.651 29.700 0.055 0.000 1.054 128 E HN 0.297 nan 8.360 nan 0.000 0.462 129 N N 0.748 119.578 118.700 0.216 0.000 2.336 129 N HA 0.104 4.883 4.740 0.066 0.000 0.189 129 N C 0.035 175.736 175.510 0.318 0.000 1.113 129 N CA 0.195 53.442 53.050 0.330 0.000 0.858 129 N CB 0.928 39.720 38.487 0.509 0.000 0.970 129 N HN 0.050 nan 8.380 nan 0.000 0.471 130 A N -0.074 122.901 122.820 0.259 0.000 2.572 130 A HA 0.616 4.975 4.320 0.066 0.000 0.295 130 A C -1.191 176.597 177.584 0.340 0.000 1.072 130 A CA -0.657 51.572 52.037 0.320 0.000 0.691 130 A CB 1.760 20.868 19.000 0.179 0.000 1.291 130 A HN 0.036 nan 8.150 nan 0.000 0.404 131 E N 1.118 121.574 120.200 0.427 0.000 2.199 131 E HA 0.374 4.763 4.350 0.066 0.000 0.269 131 E C -0.803 175.929 176.600 0.220 0.000 0.899 131 E CA -0.666 55.924 56.400 0.317 0.000 0.772 131 E CB 1.988 31.913 29.700 0.374 0.000 1.155 131 E HN 0.747 nan 8.360 nan 0.000 0.408 132 E N 2.701 122.962 120.200 0.101 0.000 2.289 132 E HA 0.015 4.405 4.350 0.066 0.000 0.278 132 E C -0.188 176.372 176.600 -0.067 0.000 1.032 132 E CA -0.356 55.959 56.400 -0.140 0.000 0.854 132 E CB 0.818 30.382 29.700 -0.227 0.000 1.046 132 E HN 0.512 nan 8.360 nan 0.000 0.409 133 D N 3.034 123.380 120.400 -0.090 0.000 2.350 133 D HA 0.046 4.725 4.640 0.066 0.000 0.213 133 D C 1.214 177.489 176.300 -0.040 0.000 1.031 133 D CA 0.491 54.471 54.000 -0.033 0.000 0.861 133 D CB 0.218 41.010 40.800 -0.014 0.000 0.926 133 D HN 0.831 nan 8.370 nan 0.000 0.520 134 G N 0.264 109.013 108.800 -0.085 0.000 2.175 134 G HA2 -0.302 3.697 3.960 0.066 0.000 0.244 134 G HA3 -0.302 3.697 3.960 0.066 0.000 0.244 134 G C 0.989 175.880 174.900 -0.015 0.000 0.982 134 G CA 0.810 45.851 45.100 -0.098 0.000 0.641 134 G HN 0.664 nan 8.290 nan 0.000 0.527 135 T N -2.502 112.070 114.554 0.029 0.000 3.092 135 T HA 0.511 4.901 4.350 0.066 0.000 0.258 135 T C 2.010 176.803 174.700 0.155 0.000 1.031 135 T CA 1.441 63.601 62.100 0.099 0.000 0.925 135 T CB 0.672 69.582 68.868 0.070 0.000 1.036 135 T HN 2.153 nan 8.240 nan 0.000 0.544 136 G N 0.294 109.189 108.800 0.159 0.000 2.176 136 G HA2 -0.216 3.784 3.960 0.066 0.000 0.232 136 G HA3 -0.216 3.784 3.960 0.066 0.000 0.232 136 G C 0.194 175.223 174.900 0.216 0.000 0.986 136 G CA -0.289 44.957 45.100 0.243 0.000 0.643 136 G HN 0.710 nan 8.290 nan 0.000 0.522 137 C N 0.168 119.504 119.300 0.060 0.000 2.351 137 C HA 0.797 5.297 4.460 0.066 0.000 0.359 137 C C 0.095 174.955 174.990 -0.217 0.000 1.193 137 C CA -0.512 58.530 59.018 0.039 0.000 2.270 137 C CB 0.330 28.118 27.740 0.081 0.000 2.369 137 C HN 0.298 nan 8.230 nan 0.000 0.553 138 F N 0.981 120.989 119.950 0.096 0.000 2.403 138 F HA 0.295 4.850 4.527 0.047 0.000 0.355 138 F C 0.518 176.307 175.800 -0.018 0.000 1.119 138 F CA -0.282 57.736 58.000 0.029 0.000 1.007 138 F CB 0.695 39.684 39.000 -0.019 0.000 1.194 138 F HN 0.576 nan 8.300 nan 0.000 0.443 139 E N 4.101 124.360 120.200 0.099 0.000 2.159 139 E HA 0.181 4.570 4.350 0.066 0.000 0.272 139 E C -0.474 176.061 176.600 -0.109 0.000 1.138 139 E CA -0.219 56.134 56.400 -0.078 0.000 0.915 139 E CB 0.550 30.135 29.700 -0.191 0.000 1.028 139 E HN 0.421 nan 8.360 nan 0.000 0.423 140 I N 3.358 123.825 120.570 -0.171 0.000 2.471 140 I HA -0.035 4.175 4.170 0.066 0.000 0.286 140 I C 0.445 176.381 176.117 -0.301 0.000 1.079 140 I CA 0.313 61.478 61.300 -0.225 0.000 1.398 140 I CB 0.351 38.114 38.000 -0.396 0.000 1.403 140 I HN 0.573 nan 8.210 nan 0.000 0.530 141 F N 4.920 124.816 119.950 -0.091 0.000 2.664 141 F HA 0.134 4.698 4.527 0.061 0.000 0.301 141 F C 0.766 176.610 175.800 0.074 0.000 1.126 141 F CA -0.246 57.760 58.000 0.009 0.000 1.373 141 F CB -0.484 38.557 39.000 0.067 0.000 1.042 141 F HN 0.618 nan 8.300 nan 0.000 0.535 142 H N -2.798 116.360 119.070 0.147 0.000 2.949 142 H HA 0.560 5.155 4.556 0.065 0.000 0.310 142 H C -0.840 174.511 175.328 0.037 0.000 1.405 142 H CA -1.573 54.545 56.048 0.117 0.000 1.253 142 H CB 0.613 30.476 29.762 0.167 0.000 1.932 142 H HN -0.228 nan 8.280 nan 0.000 0.602 143 K N 0.318 120.881 120.400 0.271 0.000 2.227 143 K HA 0.436 4.795 4.320 0.066 0.000 0.280 143 K C -1.320 175.406 176.600 0.211 0.000 1.041 143 K CA -0.623 55.752 56.287 0.147 0.000 0.905 143 K CB 1.161 33.737 32.500 0.126 0.000 1.068 143 K HN 0.538 nan 8.250 nan 0.000 0.470 144 c N 5.219 123.833 118.600 0.023 0.000 2.437 144 c HA 0.198 4.807 4.570 0.066 0.000 0.307 144 c C -0.257 173.816 174.090 -0.028 0.000 1.093 144 c CA -0.927 55.395 56.329 -0.013 0.000 1.463 144 c CB -0.969 41.456 42.510 -0.142 0.000 1.926 144 c HN 0.935 nan 8.230 nan 0.000 0.420 145 D N 2.922 123.326 120.400 0.006 0.000 2.380 145 D HA 0.095 4.774 4.640 0.066 0.000 0.254 145 D C 0.853 177.107 176.300 -0.077 0.000 1.288 145 D CA -0.099 53.892 54.000 -0.015 0.000 1.008 145 D CB 0.548 41.358 40.800 0.018 0.000 1.099 145 D HN 0.398 nan 8.370 nan 0.000 0.537 146 D N -0.941 119.408 120.400 -0.086 0.000 2.149 146 D HA -0.154 4.525 4.640 0.066 0.000 0.198 146 D C 1.938 178.165 176.300 -0.121 0.000 0.990 146 D CA 1.279 55.187 54.000 -0.153 0.000 0.839 146 D CB -0.092 40.659 40.800 -0.082 0.000 0.948 146 D HN 0.480 nan 8.370 nan 0.000 0.460 147 Q N -0.479 119.290 119.800 -0.052 0.000 2.123 147 Q HA -0.089 4.290 4.340 0.066 0.000 0.199 147 Q C 2.380 178.378 176.000 -0.005 0.000 0.966 147 Q CA 0.878 56.668 55.803 -0.022 0.000 0.845 147 Q CB -0.154 28.589 28.738 0.008 0.000 0.907 147 Q HN 0.351 nan 8.270 nan 0.000 0.439 148 c N 0.386 118.994 118.600 0.013 0.000 2.453 148 c HA -0.115 4.495 4.570 0.066 0.000 0.277 148 c C 2.563 176.640 174.090 -0.021 0.000 1.262 148 c CA 0.497 56.859 56.329 0.055 0.000 1.718 148 c CB -0.653 41.883 42.510 0.044 0.000 2.031 148 c HN 0.470 nan 8.230 nan 0.000 0.480 149 M N 0.777 120.299 119.600 -0.131 0.000 2.080 149 M HA -0.130 4.389 4.480 0.066 0.000 0.260 149 M C 1.993 178.160 176.300 -0.220 0.000 1.068 149 M CA 2.226 57.389 55.300 -0.228 0.000 1.109 149 M CB -1.770 30.574 32.600 -0.428 0.000 1.342 149 M HN 0.621 nan 8.290 nan 0.000 0.405 150 E N 1.076 121.171 120.200 -0.176 0.000 2.065 150 E HA -0.204 4.185 4.350 0.066 0.000 0.201 150 E C 1.898 178.435 176.600 -0.105 0.000 1.016 150 E CA 2.825 59.147 56.400 -0.130 0.000 0.818 150 E CB -0.242 29.412 29.700 -0.076 0.000 0.749 150 E HN 0.521 nan 8.360 nan 0.000 0.453 151 S N -0.433 115.249 115.700 -0.031 0.000 2.440 151 S HA -0.149 4.360 4.470 0.066 0.000 0.238 151 S C 2.027 176.646 174.600 0.031 0.000 1.010 151 S CA 1.219 59.442 58.200 0.038 0.000 0.972 151 S CB -0.583 62.696 63.200 0.131 0.000 0.774 151 S HN 0.393 nan 8.310 nan 0.000 0.501 152 I N 1.419 121.937 120.570 -0.086 0.000 2.235 152 I HA -0.088 4.121 4.170 0.066 0.000 0.241 152 I C 3.047 178.972 176.117 -0.319 0.000 1.085 152 I CA 1.051 62.218 61.300 -0.222 0.000 1.378 152 I CB -0.292 37.485 38.000 -0.370 0.000 1.076 152 I HN 0.223 nan 8.210 nan 0.000 0.415 153 R N 0.664 120.851 120.500 -0.522 0.000 2.081 153 R HA -0.172 4.207 4.340 0.066 0.000 0.235 153 R C 1.973 178.132 176.300 -0.236 0.000 1.131 153 R CA 1.789 57.448 56.100 -0.734 0.000 0.960 153 R CB -0.703 29.150 30.300 -0.745 0.000 0.856 153 R HN 0.435 nan 8.270 nan 0.000 0.436 154 N N 0.543 119.160 118.700 -0.138 0.000 2.453 154 N HA -0.171 4.609 4.740 0.066 0.000 0.183 154 N C -0.008 175.499 175.510 -0.005 0.000 1.041 154 N CA 0.295 53.320 53.050 -0.041 0.000 0.900 154 N CB 0.064 38.534 38.487 -0.028 0.000 0.961 154 N HN 0.089 nan 8.380 nan 0.000 0.443 155 N N -0.749 117.946 118.700 -0.008 0.000 2.776 155 N HA -0.136 4.643 4.740 0.066 0.000 0.249 155 N C -0.517 175.027 175.510 0.058 0.000 1.111 155 N CA 1.277 54.347 53.050 0.033 0.000 0.711 155 N CB -1.570 36.943 38.487 0.043 0.000 1.065 155 N HN 0.388 nan 8.380 nan 0.000 0.556 156 T N -4.044 110.552 114.554 0.069 0.000 3.132 156 T HA 0.139 4.528 4.350 0.066 0.000 0.274 156 T C 0.262 175.031 174.700 0.115 0.000 1.011 156 T CA -0.398 61.744 62.100 0.070 0.000 0.899 156 T CB -0.295 68.595 68.868 0.038 0.000 1.089 156 T HN 0.327 nan 8.240 nan 0.000 0.543 157 Y N 3.281 123.596 120.300 0.025 0.000 2.605 157 Y HA 0.345 4.935 4.550 0.067 0.000 0.336 157 Y C -0.088 175.873 175.900 0.102 0.000 1.111 157 Y CA -1.053 57.089 58.100 0.070 0.000 1.422 157 Y CB 0.200 38.686 38.460 0.044 0.000 1.193 157 Y HN 0.100 nan 8.280 nan 0.000 0.526 158 D N 4.615 124.847 120.400 -0.281 0.000 2.380 158 D HA 0.058 4.737 4.640 0.066 0.000 0.230 158 D C 0.804 176.789 176.300 -0.526 0.000 1.154 158 D CA -0.252 53.570 54.000 -0.298 0.000 0.859 158 D CB 0.295 40.946 40.800 -0.249 0.000 1.045 158 D HN 0.790 nan 8.370 nan 0.000 0.495 159 H N 0.803 119.665 119.070 -0.348 0.000 2.495 159 H HA -0.019 4.580 4.556 0.072 0.000 0.287 159 H C 1.187 176.445 175.328 -0.117 0.000 1.033 159 H CA 1.345 57.276 56.048 -0.194 0.000 1.307 159 H CB -0.036 29.783 29.762 0.095 0.000 1.401 159 H HN 0.250 nan 8.280 nan 0.000 0.555 160 T N 0.277 114.376 114.554 -0.758 0.000 2.821 160 T HA -0.213 4.176 4.350 0.066 0.000 0.267 160 T C 1.846 176.329 174.700 -0.363 0.000 1.046 160 T CA 1.373 63.153 62.100 -0.534 0.000 1.139 160 T CB -0.191 68.390 68.868 -0.478 0.000 0.871 160 T HN 0.522 nan 8.240 nan 0.000 0.454 161 Q N -0.224 119.296 119.800 -0.466 0.000 2.181 161 Q HA -0.133 4.246 4.340 0.066 0.000 0.205 161 Q C 0.856 176.432 176.000 -0.706 0.000 0.980 161 Q CA 1.473 56.894 55.803 -0.636 0.000 0.862 161 Q CB -0.023 28.168 28.738 -0.911 0.000 0.905 161 Q HN 0.683 nan 8.270 nan 0.000 0.429 162 Y N -1.729 118.392 120.300 -0.298 0.000 2.500 162 Y HA 0.254 4.843 4.550 0.066 0.000 0.246 162 Y C 1.754 177.594 175.900 -0.100 0.000 1.146 162 Y CA -0.373 57.536 58.100 -0.318 0.000 1.230 162 Y CB 0.277 38.278 38.460 -0.765 0.000 1.214 162 Y HN -0.009 nan 8.280 nan 0.000 0.526 163 R N 0.323 120.854 120.500 0.052 0.000 2.062 163 R HA -0.125 4.254 4.340 0.066 0.000 0.231 163 R C 1.584 177.938 176.300 0.090 0.000 1.136 163 R CA 2.213 58.382 56.100 0.114 0.000 0.948 163 R CB -0.257 30.096 30.300 0.088 0.000 0.845 163 R HN 0.203 nan 8.270 nan 0.000 0.430 164 T N 0.733 115.309 114.554 0.037 0.000 2.708 164 T HA -0.197 4.193 4.350 0.066 0.000 0.266 164 T C 1.605 176.343 174.700 0.063 0.000 1.037 164 T CA 1.618 63.738 62.100 0.034 0.000 1.146 164 T CB -0.287 68.582 68.868 0.002 0.000 0.865 164 T HN 0.441 nan 8.240 nan 0.000 0.435 165 E N 1.188 121.437 120.200 0.082 0.000 2.058 165 E HA -0.180 4.210 4.350 0.066 0.000 0.194 165 E C 2.329 179.033 176.600 0.174 0.000 0.997 165 E CA 1.654 58.127 56.400 0.123 0.000 0.801 165 E CB -0.089 29.700 29.700 0.149 0.000 0.746 165 E HN 0.630 nan 8.360 nan 0.000 0.450 166 S N 0.556 116.391 115.700 0.225 0.000 2.406 166 S HA -0.079 4.431 4.470 0.066 0.000 0.228 166 S C 2.137 176.818 174.600 0.134 0.000 1.020 166 S CA 0.610 58.974 58.200 0.275 0.000 0.965 166 S CB -0.416 63.019 63.200 0.390 0.000 0.798 166 S HN 0.260 nan 8.310 nan 0.000 0.488 167 L N 1.071 122.346 121.223 0.086 0.000 2.141 167 L HA -0.100 4.280 4.340 0.066 0.000 0.209 167 L C 2.995 179.869 176.870 0.006 0.000 1.094 167 L CA 1.245 56.095 54.840 0.017 0.000 0.763 167 L CB -0.564 41.511 42.059 0.026 0.000 0.908 167 L HN 0.392 nan 8.230 nan 0.000 0.437 168 Q N -0.355 119.471 119.800 0.043 0.000 2.119 168 Q HA -0.150 4.230 4.340 0.066 0.000 0.201 168 Q C 1.899 177.931 176.000 0.054 0.000 0.972 168 Q CA 1.201 57.030 55.803 0.043 0.000 0.847 168 Q CB -0.051 28.720 28.738 0.056 0.000 0.903 168 Q HN 0.524 nan 8.270 nan 0.000 0.433 169 N N 0.357 119.116 118.700 0.098 0.000 2.300 169 N HA -0.059 4.721 4.740 0.066 0.000 0.179 169 N C 1.545 177.105 175.510 0.084 0.000 1.016 169 N CA 0.767 53.918 53.050 0.168 0.000 0.876 169 N CB -0.028 38.656 38.487 0.327 0.000 0.979 169 N HN 0.199 nan 8.380 nan 0.000 0.432 170 R N 0.157 120.557 120.500 -0.168 0.000 2.115 170 R HA 0.058 4.438 4.340 0.066 0.000 0.226 170 R C 1.506 177.682 176.300 -0.206 0.000 1.100 170 R CA 0.665 56.471 56.100 -0.489 0.000 0.980 170 R CB -0.045 29.880 30.300 -0.626 0.000 0.875 170 R HN 0.152 nan 8.270 nan 0.000 0.445 171 I N 0.509 121.021 120.570 -0.096 0.000 2.731 171 I HA -0.067 4.143 4.170 0.066 0.000 0.260 171 I C 1.622 177.732 176.117 -0.012 0.000 1.138 171 I CA 0.543 61.814 61.300 -0.049 0.000 1.461 171 I CB -0.093 37.888 38.000 -0.033 0.000 1.128 171 I HN 0.090 nan 8.210 nan 0.000 0.438 172 Q N 0.000 119.806 119.800 0.010 0.000 2.315 172 Q HA 0.000 4.379 4.340 0.066 0.000 0.214 172 Q CA 0.000 55.819 55.803 0.028 0.000 1.022 172 Q CB 0.000 28.765 28.738 0.045 0.000 1.108 172 Q HN 0.000 nan 8.270 nan 0.000 0.481