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 3bvk_1_A DATA FIRST_RESID 0 DATA SEQUENCE PMLSKDIIKL LNEQVNKEMN SSNLYMSMSS WCYTHSLDGA GLFLFDHAAE DATA SEQUENCE EYEHAKKLII FLNENNVPVQ LTSISAPEHK FEGLTQIFQK AYEHEQHISE DATA SEQUENCE SINNIVDHAI KSKDHATFNF LQWYVAEQHE EEVLFKDILD KIELIGNENH DATA SEQUENCE GLYLADQYVK GIAKSRKXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XDQSHH 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 0 P HA 0.000 nan 4.420 nan 0.000 0.216 0 P C 0.000 177.266 177.300 -0.057 0.000 1.155 0 P CA 0.000 63.062 63.100 -0.064 0.000 0.800 0 P CB 0.000 31.669 31.700 -0.052 0.000 0.726 1 M N 0.272 119.823 119.600 -0.083 0.000 2.495 1 M HA 0.221 4.701 4.480 0.000 0.000 0.237 1 M C 0.123 176.389 176.300 -0.056 0.000 1.131 1 M CA 0.615 55.872 55.300 -0.071 0.000 1.032 1 M CB 0.159 32.698 32.600 -0.101 0.000 1.513 1 M HN 0.202 nan 8.290 nan 0.000 0.488 2 L N -0.497 120.692 121.223 -0.057 0.000 2.322 2 L HA 0.466 4.806 4.340 0.000 0.000 0.269 2 L C 0.632 177.501 176.870 -0.001 0.000 1.012 2 L CA -0.990 53.839 54.840 -0.020 0.000 0.815 2 L CB 1.759 43.806 42.059 -0.020 0.000 1.295 2 L HN 0.069 nan 8.230 nan 0.000 0.438 3 S N 0.002 115.714 115.700 0.020 0.000 2.593 3 S HA 0.161 4.631 4.470 0.000 0.000 0.269 3 S C 0.796 175.409 174.600 0.021 0.000 1.334 3 S CA -0.516 57.697 58.200 0.022 0.000 1.015 3 S CB 1.066 64.287 63.200 0.033 0.000 0.912 3 S HN 0.639 nan 8.310 nan 0.000 0.541 4 K N 0.627 121.038 120.400 0.019 0.000 2.074 4 K HA -0.159 4.161 4.320 0.000 0.000 0.209 4 K C 1.386 177.999 176.600 0.021 0.000 1.048 4 K CA 2.007 58.303 56.287 0.016 0.000 0.926 4 K CB -0.347 32.162 32.500 0.015 0.000 0.713 4 K HN 0.632 nan 8.250 nan 0.000 0.444 5 D N 0.698 121.118 120.400 0.034 0.000 2.117 5 D HA -0.112 4.528 4.640 0.000 0.000 0.198 5 D C 1.902 178.218 176.300 0.026 0.000 0.982 5 D CA 0.818 54.841 54.000 0.038 0.000 0.828 5 D CB -0.067 40.783 40.800 0.083 0.000 0.967 5 D HN 0.073 nan 8.370 nan 0.000 0.464 6 I N 0.987 121.585 120.570 0.047 0.000 2.252 6 I HA -0.178 3.992 4.170 0.000 0.000 0.245 6 I C 2.484 178.629 176.117 0.047 0.000 1.102 6 I CA 0.660 61.994 61.300 0.056 0.000 1.385 6 I CB -0.718 37.334 38.000 0.086 0.000 1.064 6 I HN 0.029 nan 8.210 nan 0.000 0.414 7 I N 0.742 121.332 120.570 0.033 0.000 2.163 7 I HA -0.358 3.813 4.170 0.000 0.000 0.243 7 I C 2.681 178.808 176.117 0.017 0.000 1.085 7 I CA 1.496 62.809 61.300 0.022 0.000 1.347 7 I CB -0.413 37.590 38.000 0.005 0.000 1.044 7 I HN 0.218 nan 8.210 nan 0.000 0.408 8 K N 1.318 121.723 120.400 0.008 0.000 2.009 8 K HA -0.204 4.116 4.320 0.000 0.000 0.210 8 K C 2.198 178.793 176.600 -0.007 0.000 1.049 8 K CA 1.606 57.893 56.287 -0.001 0.000 0.929 8 K CB -0.164 32.331 32.500 -0.008 0.000 0.714 8 K HN 0.249 nan 8.250 nan 0.000 0.440 9 L N 0.894 122.102 121.223 -0.024 0.000 2.046 9 L HA -0.201 4.139 4.340 0.000 0.000 0.208 9 L C 2.454 179.327 176.870 0.005 0.000 1.077 9 L CA 1.015 55.830 54.840 -0.042 0.000 0.747 9 L CB -0.328 41.673 42.059 -0.096 0.000 0.896 9 L HN 0.253 nan 8.230 nan 0.000 0.432 10 L N -0.709 120.536 121.223 0.038 0.000 2.072 10 L HA -0.170 4.170 4.340 0.000 0.000 0.205 10 L C 2.414 179.319 176.870 0.058 0.000 1.079 10 L CA 0.889 55.772 54.840 0.073 0.000 0.752 10 L CB -0.591 41.539 42.059 0.119 0.000 0.906 10 L HN 0.333 nan 8.230 nan 0.000 0.436 11 N N 0.224 118.949 118.700 0.041 0.000 2.120 11 N HA -0.201 4.539 4.740 0.000 0.000 0.188 11 N C 1.734 177.265 175.510 0.035 0.000 1.024 11 N CA 1.335 54.405 53.050 0.034 0.000 0.852 11 N CB -0.074 38.426 38.487 0.022 0.000 1.003 11 N HN 0.415 nan 8.380 nan 0.000 0.424 12 E N 0.400 120.617 120.200 0.028 0.000 2.118 12 E HA -0.221 4.129 4.350 0.000 0.000 0.195 12 E C 1.846 178.474 176.600 0.047 0.000 0.992 12 E CA 0.900 57.318 56.400 0.031 0.000 0.804 12 E CB -0.003 29.705 29.700 0.014 0.000 0.741 12 E HN 0.227 nan 8.360 nan 0.000 0.458 13 Q N 0.449 120.279 119.800 0.050 0.000 2.119 13 Q HA -0.112 4.228 4.340 0.000 0.000 0.201 13 Q C 2.067 178.118 176.000 0.084 0.000 0.972 13 Q CA 0.998 56.846 55.803 0.075 0.000 0.847 13 Q CB -0.040 28.755 28.738 0.095 0.000 0.903 13 Q HN 0.100 nan 8.270 nan 0.000 0.433 14 V N 1.340 121.292 119.914 0.064 0.000 2.287 14 V HA -0.300 3.820 4.120 0.000 0.000 0.248 14 V C 1.902 178.038 176.094 0.070 0.000 1.053 14 V CA 2.131 64.464 62.300 0.055 0.000 1.027 14 V CB -0.673 31.174 31.823 0.040 0.000 0.646 14 V HN 0.484 nan 8.190 nan 0.000 0.447 15 N N -0.147 118.594 118.700 0.069 0.000 2.244 15 N HA -0.133 4.607 4.740 0.000 0.000 0.183 15 N C 1.855 177.422 175.510 0.096 0.000 1.016 15 N CA 1.018 54.114 53.050 0.076 0.000 0.866 15 N CB -0.150 38.373 38.487 0.060 0.000 0.980 15 N HN 0.535 nan 8.380 nan 0.000 0.430 16 K N 1.104 121.567 120.400 0.105 0.000 2.057 16 K HA -0.085 4.235 4.320 0.000 0.000 0.207 16 K C 1.729 178.431 176.600 0.170 0.000 1.049 16 K CA 0.908 57.279 56.287 0.139 0.000 0.931 16 K CB 0.082 32.661 32.500 0.131 0.000 0.714 16 K HN 0.134 nan 8.250 nan 0.000 0.440 17 E N 0.494 120.791 120.200 0.161 0.000 2.106 17 E HA -0.131 4.219 4.350 0.000 0.000 0.192 17 E C 1.994 178.697 176.600 0.172 0.000 0.984 17 E CA 1.129 57.639 56.400 0.184 0.000 0.806 17 E CB -0.057 29.745 29.700 0.170 0.000 0.750 17 E HN 0.377 nan 8.360 nan 0.000 0.458 18 M N 0.626 120.317 119.600 0.151 0.000 2.132 18 M HA -0.125 4.355 4.480 0.000 0.000 0.263 18 M C 1.903 178.282 176.300 0.132 0.000 1.065 18 M CA 0.931 56.328 55.300 0.163 0.000 1.122 18 M CB -0.264 32.426 32.600 0.151 0.000 1.365 18 M HN -0.014 nan 8.290 nan 0.000 0.411 19 N N 0.134 118.904 118.700 0.117 0.000 2.069 19 N HA -0.154 4.586 4.740 0.000 0.000 0.191 19 N C 1.857 177.417 175.510 0.083 0.000 1.031 19 N CA 1.657 54.761 53.050 0.089 0.000 0.852 19 N CB -0.479 38.060 38.487 0.085 0.000 1.018 19 N HN 0.251 nan 8.380 nan 0.000 0.423 20 S N 0.260 116.055 115.700 0.157 0.000 2.359 20 S HA -0.136 4.334 4.470 0.000 0.000 0.224 20 S C 2.180 176.898 174.600 0.197 0.000 1.035 20 S CA 1.764 60.086 58.200 0.202 0.000 1.018 20 S CB -0.490 62.994 63.200 0.473 0.000 0.876 20 S HN 0.354 nan 8.310 nan 0.000 0.448 21 S N 1.329 117.146 115.700 0.196 0.000 2.365 21 S HA -0.153 4.317 4.470 0.000 0.000 0.225 21 S C 1.814 176.482 174.600 0.113 0.000 1.039 21 S CA 1.852 60.144 58.200 0.153 0.000 1.033 21 S CB -0.806 62.467 63.200 0.123 0.000 0.887 21 S HN 0.660 nan 8.310 nan 0.000 0.447 22 N N 1.082 119.831 118.700 0.081 0.000 2.244 22 N HA -0.002 4.738 4.740 0.000 0.000 0.183 22 N C 1.535 177.083 175.510 0.063 0.000 1.016 22 N CA 0.801 53.892 53.050 0.068 0.000 0.866 22 N CB -0.665 37.859 38.487 0.062 0.000 0.980 22 N HN 0.362 nan 8.380 nan 0.000 0.430 23 L N -0.095 121.121 121.223 -0.011 0.000 2.017 23 L HA -0.125 4.215 4.340 0.000 0.000 0.208 23 L C 1.565 178.363 176.870 -0.120 0.000 1.073 23 L CA 1.668 56.441 54.840 -0.112 0.000 0.745 23 L CB -0.864 40.984 42.059 -0.352 0.000 0.894 23 L HN 0.108 nan 8.230 nan 0.000 0.432 24 Y N -1.338 118.965 120.300 0.006 0.000 2.293 24 Y HA -0.210 4.340 4.550 0.000 0.000 0.291 24 Y C 2.474 178.416 175.900 0.070 0.000 1.137 24 Y CA 1.268 59.388 58.100 0.032 0.000 1.202 24 Y CB -0.457 38.052 38.460 0.082 0.000 0.990 24 Y HN 0.163 nan 8.280 nan 0.000 0.537 25 M N -1.228 118.496 119.600 0.206 0.000 2.159 25 M HA -0.206 4.274 4.480 0.000 0.000 0.263 25 M C 2.487 178.925 176.300 0.230 0.000 1.063 25 M CA 1.404 56.825 55.300 0.202 0.000 1.110 25 M CB -1.334 31.346 32.600 0.135 0.000 1.374 25 M HN 0.203 nan 8.290 nan 0.000 0.411 26 S N 0.139 115.965 115.700 0.209 0.000 2.355 26 S HA -0.082 4.388 4.470 0.000 0.000 0.222 26 S C 1.971 176.749 174.600 0.296 0.000 1.031 26 S CA 1.102 59.473 58.200 0.286 0.000 0.993 26 S CB -0.014 63.403 63.200 0.361 0.000 0.859 26 S HN 0.412 nan 8.310 nan 0.000 0.453 27 M N 0.637 120.283 119.600 0.078 0.000 2.117 27 M HA -0.081 4.399 4.480 0.000 0.000 0.262 27 M C 2.545 178.893 176.300 0.079 0.000 1.065 27 M CA 1.603 56.766 55.300 -0.229 0.000 1.114 27 M CB -0.562 31.802 32.600 -0.394 0.000 1.361 27 M HN 0.416 nan 8.290 nan 0.000 0.408 28 S N -0.306 115.519 115.700 0.208 0.000 2.359 28 S HA -0.191 4.279 4.470 0.000 0.000 0.224 28 S C 2.077 176.912 174.600 0.391 0.000 1.035 28 S CA 2.065 60.444 58.200 0.299 0.000 1.018 28 S CB -0.344 63.103 63.200 0.413 0.000 0.876 28 S HN 0.500 nan 8.310 nan 0.000 0.448 29 S N -0.635 115.305 115.700 0.400 0.000 2.368 29 S HA -0.154 4.316 4.470 0.000 0.000 0.225 29 S C 1.451 176.288 174.600 0.394 0.000 1.030 29 S CA 1.556 59.988 58.200 0.387 0.000 0.999 29 S CB -0.791 62.573 63.200 0.273 0.000 0.844 29 S HN 0.792 nan 8.310 nan 0.000 0.459 30 W N 1.312 122.759 121.300 0.246 0.000 2.335 30 W HA -0.213 4.447 4.660 0.000 0.000 0.311 30 W C 2.552 179.250 176.519 0.298 0.000 1.213 30 W CA 1.753 59.274 57.345 0.293 0.000 1.274 30 W CB -0.851 28.749 29.460 0.233 0.000 1.148 30 W HN 0.354 nan 8.180 nan 0.000 0.498 31 C N -1.014 118.603 119.300 0.528 0.000 2.432 31 C HA -0.225 4.235 4.460 0.000 0.000 0.277 31 C C 2.435 177.518 174.990 0.155 0.000 1.249 31 C CA 1.149 60.369 59.018 0.337 0.000 1.725 31 C CB -1.758 26.110 27.740 0.214 0.000 2.028 31 C HN 0.419 nan 8.230 nan 0.000 0.477 32 Y N 1.381 121.781 120.300 0.166 0.000 2.207 32 Y HA -0.212 4.338 4.550 0.000 0.000 0.287 32 Y C 2.832 178.736 175.900 0.007 0.000 1.156 32 Y CA 1.785 59.934 58.100 0.081 0.000 1.182 32 Y CB -0.399 38.100 38.460 0.065 0.000 0.979 32 Y HN 0.497 nan 8.280 nan 0.000 0.521 33 T N -3.801 110.828 114.554 0.125 0.000 3.129 33 T HA -0.026 4.324 4.350 0.000 0.000 0.251 33 T C 0.675 175.139 174.700 -0.392 0.000 1.117 33 T CA 0.644 62.678 62.100 -0.110 0.000 1.034 33 T CB -0.215 68.561 68.868 -0.153 0.000 0.968 33 T HN 0.418 nan 8.240 nan 0.000 0.526 34 H N 0.767 119.682 119.070 -0.259 0.000 2.510 34 H HA 0.407 4.963 4.556 0.000 0.000 0.266 34 H C 0.344 175.611 175.328 -0.102 0.000 1.146 34 H CA -0.155 55.709 56.048 -0.307 0.000 0.993 34 H CB 0.497 29.821 29.762 -0.729 0.000 1.727 34 H HN 0.303 nan 8.280 nan 0.000 0.590 35 S N 0.499 116.219 115.700 0.032 0.000 3.361 35 S HA -0.166 4.304 4.470 0.000 0.000 0.288 35 S C 0.457 175.115 174.600 0.096 0.000 1.269 35 S CA 0.324 58.563 58.200 0.066 0.000 0.976 35 S CB -1.614 61.620 63.200 0.055 0.000 1.162 35 S HN 0.405 nan 8.310 nan 0.000 0.643 36 L N 2.316 123.595 121.223 0.095 0.000 2.701 36 L HA 0.263 4.603 4.340 0.000 0.000 0.237 36 L C 1.325 178.176 176.870 -0.031 0.000 1.204 36 L CA -0.341 54.548 54.840 0.082 0.000 1.109 36 L CB 0.310 42.462 42.059 0.155 0.000 1.409 36 L HN 0.245 nan 8.230 nan 0.000 0.428 37 D N 0.105 120.487 120.400 -0.030 0.000 2.269 37 D HA -0.114 4.526 4.640 0.000 0.000 0.208 37 D C 1.687 177.893 176.300 -0.156 0.000 0.963 37 D CA 0.966 54.873 54.000 -0.155 0.000 0.864 37 D CB 0.239 41.113 40.800 0.124 0.000 0.936 37 D HN 0.390 nan 8.370 nan 0.000 0.505 38 G N 1.049 109.819 108.800 -0.049 0.000 2.414 38 G HA2 -0.131 3.829 3.960 0.000 0.000 0.215 38 G HA3 -0.131 3.829 3.960 0.000 0.000 0.215 38 G C 1.830 176.740 174.900 0.016 0.000 1.188 38 G CA 1.509 46.596 45.100 -0.021 0.000 0.783 38 G HN 0.478 nan 8.290 nan 0.000 0.537 39 A N 0.849 123.690 122.820 0.034 0.000 1.933 39 A HA 0.177 4.497 4.320 0.000 0.000 0.218 39 A C 2.687 180.348 177.584 0.129 0.000 1.175 39 A CA 2.033 54.181 52.037 0.186 0.000 0.628 39 A CB -1.072 18.098 19.000 0.282 0.000 0.814 39 A HN 0.542 nan 8.150 nan 0.000 0.444 40 G N 0.117 108.796 108.800 -0.202 0.000 2.491 40 G HA2 -0.228 3.732 3.960 0.000 0.000 0.218 40 G HA3 -0.228 3.732 3.960 0.000 0.000 0.218 40 G C 1.504 176.256 174.900 -0.247 0.000 1.180 40 G CA 1.350 46.070 45.100 -0.633 0.000 0.774 40 G HN 0.516 nan 8.290 nan 0.000 0.562 41 L N -0.313 120.824 121.223 -0.144 0.000 2.017 41 L HA 0.080 4.421 4.340 0.000 0.000 0.208 41 L C 2.497 179.525 176.870 0.263 0.000 1.073 41 L CA 1.893 56.849 54.840 0.194 0.000 0.745 41 L CB -0.805 41.349 42.059 0.159 0.000 0.894 41 L HN 0.234 nan 8.230 nan 0.000 0.432 42 F N -0.324 119.685 119.950 0.098 0.000 2.095 42 F HA -0.251 4.276 4.527 0.000 0.000 0.298 42 F C 2.038 177.935 175.800 0.162 0.000 1.104 42 F CA 2.012 60.072 58.000 0.101 0.000 1.232 42 F CB -0.274 38.762 39.000 0.061 0.000 0.987 42 F HN 0.077 nan 8.300 nan 0.000 0.475 43 L N -1.281 120.106 121.223 0.272 0.000 2.156 43 L HA -0.140 4.200 4.340 0.000 0.000 0.208 43 L C 2.342 179.330 176.870 0.198 0.000 1.095 43 L CA 1.003 55.975 54.840 0.220 0.000 0.770 43 L CB -0.817 41.433 42.059 0.319 0.000 0.914 43 L HN 0.230 nan 8.230 nan 0.000 0.439 44 F N 1.397 121.427 119.950 0.133 0.000 2.102 44 F HA -0.263 4.264 4.527 0.000 0.000 0.298 44 F C 2.178 178.003 175.800 0.041 0.000 1.105 44 F CA 1.833 59.913 58.000 0.134 0.000 1.239 44 F CB -0.125 39.006 39.000 0.219 0.000 0.991 44 F HN 0.090 nan 8.300 nan 0.000 0.474 45 D N -1.021 119.484 120.400 0.176 0.000 2.144 45 D HA -0.212 4.428 4.640 0.000 0.000 0.199 45 D C 2.007 178.206 176.300 -0.170 0.000 0.984 45 D CA 1.668 55.667 54.000 -0.002 0.000 0.834 45 D CB -0.599 40.228 40.800 0.045 0.000 0.955 45 D HN 0.451 nan 8.370 nan 0.000 0.465 46 H N 0.649 119.506 119.070 -0.354 0.000 2.357 46 H HA 0.046 4.602 4.556 0.000 0.000 0.301 46 H C 1.880 177.022 175.328 -0.309 0.000 1.082 46 H CA 1.854 57.660 56.048 -0.404 0.000 1.342 46 H CB -0.167 29.250 29.762 -0.575 0.000 1.389 46 H HN 0.045 nan 8.280 nan 0.000 0.511 47 A N 0.841 123.499 122.820 -0.271 0.000 1.883 47 A HA -0.150 4.170 4.320 0.000 0.000 0.217 47 A C 2.626 180.055 177.584 -0.257 0.000 1.186 47 A CA 2.020 53.942 52.037 -0.190 0.000 0.624 47 A CB -1.426 17.522 19.000 -0.087 0.000 0.822 47 A HN 0.609 nan 8.150 nan 0.000 0.444 48 A N -0.516 122.091 122.820 -0.355 0.000 1.933 48 A HA -0.144 4.176 4.320 0.000 0.000 0.218 48 A C 1.968 179.440 177.584 -0.187 0.000 1.175 48 A CA 2.113 53.985 52.037 -0.276 0.000 0.628 48 A CB -0.457 18.346 19.000 -0.328 0.000 0.814 48 A HN 0.586 nan 8.150 nan 0.000 0.444 49 E N 0.174 120.206 120.200 -0.279 0.000 2.106 49 E HA -0.162 4.188 4.350 0.000 0.000 0.192 49 E C 1.816 178.060 176.600 -0.593 0.000 0.984 49 E CA 1.401 57.583 56.400 -0.365 0.000 0.806 49 E CB -0.112 29.400 29.700 -0.314 0.000 0.750 49 E HN 0.543 nan 8.360 nan 0.000 0.458 50 E N -0.371 119.540 120.200 -0.481 0.000 2.106 50 E HA -0.198 4.152 4.350 0.000 0.000 0.192 50 E C 1.857 178.402 176.600 -0.092 0.000 0.984 50 E CA 0.908 57.132 56.400 -0.292 0.000 0.806 50 E CB -0.582 29.048 29.700 -0.116 0.000 0.750 50 E HN 0.450 nan 8.360 nan 0.000 0.458 51 Y N 2.373 122.575 120.300 -0.164 0.000 2.224 51 Y HA -0.162 4.388 4.550 0.000 0.000 0.289 51 Y C 2.045 177.901 175.900 -0.073 0.000 1.146 51 Y CA 1.440 59.489 58.100 -0.085 0.000 1.182 51 Y CB 0.171 38.577 38.460 -0.090 0.000 0.983 51 Y HN -0.078 nan 8.280 nan 0.000 0.524 52 E N -0.397 119.716 120.200 -0.145 0.000 2.118 52 E HA -0.239 4.111 4.350 0.000 0.000 0.195 52 E C 1.996 178.543 176.600 -0.088 0.000 0.992 52 E CA 1.864 58.166 56.400 -0.164 0.000 0.804 52 E CB -0.623 29.002 29.700 -0.124 0.000 0.741 52 E HN 0.758 nan 8.360 nan 0.000 0.458 53 H N 0.454 119.505 119.070 -0.031 0.000 2.321 53 H HA -0.041 4.515 4.556 0.000 0.000 0.300 53 H C 2.156 177.437 175.328 -0.078 0.000 1.087 53 H CA 0.874 56.941 56.048 0.032 0.000 1.319 53 H CB 0.034 29.855 29.762 0.099 0.000 1.379 53 H HN 0.195 nan 8.280 nan 0.000 0.501 54 A N 1.651 124.462 122.820 -0.015 0.000 1.883 54 A HA -0.232 4.088 4.320 0.000 0.000 0.217 54 A C 2.139 179.627 177.584 -0.160 0.000 1.186 54 A CA 1.780 53.758 52.037 -0.099 0.000 0.624 54 A CB -0.355 18.557 19.000 -0.146 0.000 0.822 54 A HN 0.328 nan 8.150 nan 0.000 0.444 55 K N -0.363 119.855 120.400 -0.303 0.000 2.057 55 K HA -0.138 4.182 4.320 0.000 0.000 0.207 55 K C 2.081 178.633 176.600 -0.079 0.000 1.049 55 K CA 1.622 57.764 56.287 -0.242 0.000 0.931 55 K CB -0.179 32.136 32.500 -0.309 0.000 0.714 55 K HN 0.445 nan 8.250 nan 0.000 0.440 56 K N 0.768 121.150 120.400 -0.030 0.000 2.097 56 K HA -0.074 4.246 4.320 0.000 0.000 0.205 56 K C 2.110 178.873 176.600 0.273 0.000 1.050 56 K CA 0.944 57.268 56.287 0.062 0.000 0.938 56 K CB -0.070 32.371 32.500 -0.098 0.000 0.718 56 K HN 0.085 nan 8.250 nan 0.000 0.442 57 L N 0.684 122.040 121.223 0.222 0.000 2.056 57 L HA -0.163 4.177 4.340 0.000 0.000 0.207 57 L C 2.308 179.264 176.870 0.144 0.000 1.078 57 L CA 1.058 56.038 54.840 0.234 0.000 0.749 57 L CB -0.411 41.705 42.059 0.095 0.000 0.901 57 L HN 0.142 nan 8.230 nan 0.000 0.433 58 I N -0.009 120.596 120.570 0.059 0.000 2.208 58 I HA -0.334 3.836 4.170 0.000 0.000 0.245 58 I C 2.449 178.574 176.117 0.012 0.000 1.097 58 I CA 1.580 62.891 61.300 0.018 0.000 1.363 58 I CB -0.236 37.753 38.000 -0.019 0.000 1.051 58 I HN 0.170 nan 8.210 nan 0.000 0.413 59 I N -0.068 120.518 120.570 0.027 0.000 2.208 59 I HA -0.349 3.821 4.170 0.000 0.000 0.245 59 I C 2.480 178.594 176.117 -0.006 0.000 1.097 59 I CA 1.621 62.929 61.300 0.013 0.000 1.363 59 I CB -0.396 37.621 38.000 0.029 0.000 1.051 59 I HN 0.158 nan 8.210 nan 0.000 0.413 60 F N 1.358 121.191 119.950 -0.194 0.000 2.134 60 F HA -0.188 4.339 4.527 0.000 0.000 0.299 60 F C 2.189 177.834 175.800 -0.259 0.000 1.097 60 F CA 1.579 59.334 58.000 -0.408 0.000 1.264 60 F CB -0.271 38.139 39.000 -0.983 0.000 1.001 60 F HN -0.113 nan 8.300 nan 0.000 0.479 61 L N -0.024 121.116 121.223 -0.138 0.000 2.017 61 L HA -0.279 4.061 4.340 0.000 0.000 0.208 61 L C 2.326 179.081 176.870 -0.191 0.000 1.073 61 L CA 1.367 56.103 54.840 -0.174 0.000 0.745 61 L CB -0.970 41.059 42.059 -0.050 0.000 0.894 61 L HN 0.131 nan 8.230 nan 0.000 0.432 62 N N 0.448 119.070 118.700 -0.130 0.000 2.069 62 N HA -0.239 4.501 4.740 0.000 0.000 0.191 62 N C 1.713 177.135 175.510 -0.146 0.000 1.031 62 N CA 1.840 54.824 53.050 -0.110 0.000 0.852 62 N CB -0.331 38.115 38.487 -0.069 0.000 1.018 62 N HN 0.571 nan 8.380 nan 0.000 0.423 63 E N 0.189 120.274 120.200 -0.192 0.000 2.204 63 E HA -0.103 4.247 4.350 0.000 0.000 0.194 63 E C 0.499 176.950 176.600 -0.248 0.000 0.989 63 E CA 1.064 57.347 56.400 -0.196 0.000 0.824 63 E CB -0.364 29.227 29.700 -0.182 0.000 0.756 63 E HN 0.338 nan 8.360 nan 0.000 0.477 64 N N 0.629 119.116 118.700 -0.354 0.000 2.314 64 N HA 0.049 4.789 4.740 0.000 0.000 0.200 64 N C -0.618 174.770 175.510 -0.203 0.000 1.135 64 N CA 0.091 52.944 53.050 -0.328 0.000 0.835 64 N CB 0.314 38.501 38.487 -0.500 0.000 0.989 64 N HN 0.100 nan 8.380 nan 0.000 0.478 65 N N -0.386 118.217 118.700 -0.161 0.000 2.725 65 N HA -0.150 4.590 4.740 0.000 0.000 0.249 65 N C -1.438 174.009 175.510 -0.104 0.000 1.103 65 N CA 0.474 53.455 53.050 -0.115 0.000 0.707 65 N CB -1.219 37.208 38.487 -0.100 0.000 1.043 65 N HN -0.013 nan 8.380 nan 0.000 0.553 66 V N 0.783 120.627 119.914 -0.116 0.000 2.370 66 V HA 0.369 4.489 4.120 0.000 0.000 0.279 66 V C -1.823 174.233 176.094 -0.064 0.000 1.029 66 V CA -1.467 60.780 62.300 -0.088 0.000 0.870 66 V CB 1.605 33.369 31.823 -0.099 0.000 0.984 66 V HN -0.027 nan 8.190 nan 0.000 0.451 67 P HA 0.106 nan 4.420 nan 0.000 0.267 67 P C -0.448 176.839 177.300 -0.022 0.000 1.205 67 P CA 0.017 63.097 63.100 -0.032 0.000 0.765 67 P CB 0.445 32.130 31.700 -0.026 0.000 0.828 68 V N 4.339 124.243 119.914 -0.016 0.000 2.488 68 V HA 0.124 4.244 4.120 0.000 0.000 0.277 68 V C 0.686 176.782 176.094 0.003 0.000 1.046 68 V CA 0.004 62.302 62.300 -0.004 0.000 0.986 68 V CB 0.664 32.487 31.823 -0.001 0.000 0.989 68 V HN 0.511 nan 8.190 nan 0.000 0.475 69 Q N 4.693 124.498 119.800 0.009 0.000 2.509 69 Q HA 0.344 4.684 4.340 0.000 0.000 0.230 69 Q C -1.275 174.737 176.000 0.020 0.000 1.089 69 Q CA -0.720 55.090 55.803 0.012 0.000 0.901 69 Q CB 0.689 29.433 28.738 0.010 0.000 1.208 69 Q HN 0.550 nan 8.270 nan 0.000 0.529 70 L N 3.301 124.538 121.223 0.022 0.000 2.278 70 L HA 0.336 4.676 4.340 0.000 0.000 0.287 70 L C 0.659 177.547 176.870 0.029 0.000 1.072 70 L CA 0.468 55.327 54.840 0.031 0.000 0.819 70 L CB 0.452 42.533 42.059 0.036 0.000 1.176 70 L HN 0.595 nan 8.230 nan 0.000 0.435 71 T N 1.877 116.450 114.554 0.032 0.000 2.889 71 T HA 0.431 4.781 4.350 0.000 0.000 0.278 71 T C 0.375 175.094 174.700 0.031 0.000 0.995 71 T CA -0.373 61.744 62.100 0.028 0.000 0.966 71 T CB 1.020 69.903 68.868 0.024 0.000 1.237 71 T HN 0.616 nan 8.240 nan 0.000 0.591 72 S N 1.704 117.419 115.700 0.026 0.000 2.560 72 S HA 0.248 4.718 4.470 0.000 0.000 0.284 72 S C 0.020 174.639 174.600 0.032 0.000 1.327 72 S CA -0.502 57.714 58.200 0.027 0.000 1.055 72 S CB -0.123 63.089 63.200 0.020 0.000 0.868 72 S HN 0.420 nan 8.310 nan 0.000 0.506 73 I N 2.756 123.347 120.570 0.036 0.000 2.365 73 I HA 0.190 4.360 4.170 0.000 0.000 0.291 73 I C 0.735 176.870 176.117 0.031 0.000 1.004 73 I CA -0.380 60.945 61.300 0.041 0.000 1.311 73 I CB 0.736 38.768 38.000 0.053 0.000 1.401 73 I HN 0.477 nan 8.210 nan 0.000 0.491 74 S N 4.566 120.280 115.700 0.024 0.000 2.558 74 S HA 0.262 4.732 4.470 0.000 0.000 0.288 74 S C 0.612 175.216 174.600 0.008 0.000 1.318 74 S CA -0.659 57.545 58.200 0.007 0.000 1.056 74 S CB 0.606 63.804 63.200 -0.004 0.000 0.853 74 S HN 0.746 nan 8.310 nan 0.000 0.505 75 A N 4.927 127.743 122.820 -0.007 0.000 2.491 75 A HA 0.419 4.739 4.320 0.000 0.000 0.261 75 A C -1.430 176.124 177.584 -0.050 0.000 1.101 75 A CA -1.080 50.950 52.037 -0.011 0.000 0.772 75 A CB -0.559 18.415 19.000 -0.043 0.000 1.043 75 A HN 0.603 nan 8.150 nan 0.000 0.501 76 P HA 0.246 nan 4.420 nan 0.000 0.276 76 P C -0.255 176.989 177.300 -0.094 0.000 1.244 76 P CA -0.481 62.614 63.100 -0.008 0.000 0.801 76 P CB 0.566 32.319 31.700 0.089 0.000 1.006 77 E N 0.372 120.510 120.200 -0.103 0.000 2.502 77 E HA -0.117 4.233 4.350 0.000 0.000 0.261 77 E C 0.319 176.860 176.600 -0.098 0.000 0.974 77 E CA 0.959 57.223 56.400 -0.227 0.000 0.936 77 E CB -0.043 29.469 29.700 -0.313 0.000 0.926 77 E HN 0.428 nan 8.360 nan 0.000 0.459 78 H N 2.780 121.725 119.070 -0.208 0.000 2.604 78 H HA 0.121 4.677 4.556 0.000 0.000 0.273 78 H C 0.004 175.245 175.328 -0.145 0.000 0.971 78 H CA -0.042 55.983 56.048 -0.039 0.000 1.249 78 H CB 0.452 30.238 29.762 0.040 0.000 1.449 78 H HN 0.358 nan 8.280 nan 0.000 0.512 79 K N 0.936 121.137 120.400 -0.332 0.000 2.183 79 K HA 0.408 4.728 4.320 0.000 0.000 0.274 79 K C -1.514 174.584 176.600 -0.836 0.000 1.009 79 K CA -0.329 55.795 56.287 -0.271 0.000 0.888 79 K CB 1.237 33.676 32.500 -0.101 0.000 1.078 79 K HN -0.096 nan 8.250 nan 0.000 0.459 80 F N 0.856 120.653 119.950 -0.254 0.000 2.613 80 F HA 0.278 4.806 4.527 0.000 0.000 0.314 80 F C 0.962 176.456 175.800 -0.509 0.000 1.075 80 F CA -0.909 56.725 58.000 -0.610 0.000 0.945 80 F CB 2.409 40.708 39.000 -1.167 0.000 1.310 80 F HN 0.633 nan 8.300 nan 0.000 0.467 81 E N 0.740 120.812 120.200 -0.212 0.000 2.190 81 E HA 0.363 4.713 4.350 0.000 0.000 0.191 81 E C 0.623 177.178 176.600 -0.076 0.000 0.978 81 E CA 0.442 56.799 56.400 -0.072 0.000 0.839 81 E CB 0.527 30.209 29.700 -0.030 0.000 0.787 81 E HN 0.775 nan 8.360 nan 0.000 0.473 82 G N -0.270 108.327 108.800 -0.339 0.000 2.322 82 G HA2 0.093 4.054 3.960 0.000 0.000 0.295 82 G HA3 0.093 4.054 3.960 0.000 0.000 0.295 82 G C -0.315 174.474 174.900 -0.186 0.000 1.369 82 G CA -0.707 44.306 45.100 -0.145 0.000 0.821 82 G HN 0.026 nan 8.290 nan 0.000 0.536 83 L N 0.271 121.536 121.223 0.070 0.000 2.012 83 L HA 0.059 4.399 4.340 0.000 0.000 0.210 83 L C 2.880 179.850 176.870 0.167 0.000 1.073 83 L CA 3.473 58.406 54.840 0.154 0.000 0.748 83 L CB -0.731 41.443 42.059 0.192 0.000 0.891 83 L HN 0.686 nan 8.230 nan 0.000 0.431 84 T N -0.902 113.710 114.554 0.096 0.000 2.708 84 T HA -0.264 4.086 4.350 0.000 0.000 0.266 84 T C 1.772 176.528 174.700 0.094 0.000 1.037 84 T CA 1.704 63.860 62.100 0.093 0.000 1.146 84 T CB -0.269 68.628 68.868 0.049 0.000 0.865 84 T HN 0.475 nan 8.240 nan 0.000 0.435 85 Q N 0.262 120.079 119.800 0.027 0.000 2.096 85 Q HA -0.104 4.236 4.340 0.000 0.000 0.204 85 Q C 2.373 178.364 176.000 -0.015 0.000 0.982 85 Q CA 1.332 57.138 55.803 0.006 0.000 0.850 85 Q CB -0.313 28.407 28.738 -0.030 0.000 0.901 85 Q HN 0.542 nan 8.270 nan 0.000 0.422 86 I N -0.121 120.385 120.570 -0.108 0.000 2.163 86 I HA -0.288 3.882 4.170 0.000 0.000 0.243 86 I C 1.849 177.864 176.117 -0.170 0.000 1.085 86 I CA 1.299 62.436 61.300 -0.272 0.000 1.347 86 I CB -0.245 37.476 38.000 -0.466 0.000 1.044 86 I HN 0.182 nan 8.210 nan 0.000 0.408 87 F N 0.592 120.563 119.950 0.034 0.000 2.325 87 F HA -0.140 4.387 4.527 0.000 0.000 0.299 87 F C 2.619 178.527 175.800 0.180 0.000 1.090 87 F CA 1.005 59.096 58.000 0.152 0.000 1.392 87 F CB -0.339 38.722 39.000 0.101 0.000 1.053 87 F HN 0.065 nan 8.300 nan 0.000 0.521 88 Q N 0.191 120.138 119.800 0.246 0.000 2.079 88 Q HA -0.183 4.157 4.340 0.000 0.000 0.200 88 Q C 2.124 178.221 176.000 0.161 0.000 0.974 88 Q CA 1.315 57.242 55.803 0.206 0.000 0.840 88 Q CB -0.133 28.683 28.738 0.131 0.000 0.898 88 Q HN 0.382 nan 8.270 nan 0.000 0.430 89 K N 0.312 120.760 120.400 0.081 0.000 2.057 89 K HA -0.094 4.226 4.320 0.000 0.000 0.206 89 K C 2.139 178.754 176.600 0.025 0.000 1.050 89 K CA 1.070 57.374 56.287 0.029 0.000 0.935 89 K CB -0.166 32.329 32.500 -0.007 0.000 0.715 89 K HN 0.119 nan 8.250 nan 0.000 0.439 90 A N 0.955 123.783 122.820 0.012 0.000 1.883 90 A HA -0.223 4.097 4.320 0.000 0.000 0.217 90 A C 2.093 179.720 177.584 0.072 0.000 1.186 90 A CA 1.450 53.489 52.037 0.004 0.000 0.624 90 A CB -0.811 18.222 19.000 0.056 0.000 0.822 90 A HN 0.401 nan 8.150 nan 0.000 0.444 91 Y N 0.598 120.955 120.300 0.094 0.000 2.145 91 Y HA -0.195 4.355 4.550 0.000 0.000 0.286 91 Y C 2.292 178.228 175.900 0.061 0.000 1.145 91 Y CA 2.011 60.178 58.100 0.113 0.000 1.148 91 Y CB -0.631 37.945 38.460 0.194 0.000 0.981 91 Y HN 0.552 nan 8.280 nan 0.000 0.507 92 E N -1.376 118.798 120.200 -0.044 0.000 2.085 92 E HA -0.341 4.009 4.350 0.000 0.000 0.194 92 E C 2.170 178.733 176.600 -0.062 0.000 0.994 92 E CA 1.503 57.825 56.400 -0.130 0.000 0.801 92 E CB -0.409 29.270 29.700 -0.035 0.000 0.743 92 E HN 0.684 nan 8.360 nan 0.000 0.453 93 H N 0.511 119.529 119.070 -0.088 0.000 2.353 93 H HA -0.085 4.471 4.556 0.000 0.000 0.300 93 H C 1.885 177.214 175.328 0.002 0.000 1.090 93 H CA 1.989 58.007 56.048 -0.050 0.000 1.327 93 H CB 0.136 29.834 29.762 -0.106 0.000 1.383 93 H HN 0.126 nan 8.280 nan 0.000 0.508 94 E N 0.591 120.720 120.200 -0.118 0.000 2.110 94 E HA -0.172 4.178 4.350 0.000 0.000 0.193 94 E C 2.265 178.771 176.600 -0.156 0.000 0.988 94 E CA 0.993 57.306 56.400 -0.145 0.000 0.804 94 E CB -0.189 29.464 29.700 -0.079 0.000 0.745 94 E HN 0.706 nan 8.360 nan 0.000 0.458 95 Q N -0.317 119.361 119.800 -0.203 0.000 2.096 95 Q HA -0.222 4.119 4.340 0.000 0.000 0.204 95 Q C 2.179 178.097 176.000 -0.136 0.000 0.982 95 Q CA 1.776 57.458 55.803 -0.202 0.000 0.850 95 Q CB -0.374 28.181 28.738 -0.305 0.000 0.901 95 Q HN 0.436 nan 8.270 nan 0.000 0.422 96 H N 0.656 119.604 119.070 -0.204 0.000 2.321 96 H HA -0.125 4.431 4.556 0.000 0.000 0.300 96 H C 1.804 177.016 175.328 -0.193 0.000 1.087 96 H CA 1.686 57.629 56.048 -0.176 0.000 1.319 96 H CB -0.019 29.647 29.762 -0.160 0.000 1.379 96 H HN 0.111 nan 8.280 nan 0.000 0.501 97 I N 0.257 120.607 120.570 -0.367 0.000 2.179 97 I HA -0.249 3.921 4.170 0.000 0.000 0.242 97 I C 2.425 178.339 176.117 -0.339 0.000 1.088 97 I CA 1.354 62.428 61.300 -0.375 0.000 1.357 97 I CB -1.311 36.535 38.000 -0.255 0.000 1.051 97 I HN 0.320 nan 8.210 nan 0.000 0.409 98 S N 0.246 115.789 115.700 -0.262 0.000 2.359 98 S HA -0.259 4.211 4.470 0.000 0.000 0.224 98 S C 1.948 176.410 174.600 -0.229 0.000 1.035 98 S CA 1.645 59.706 58.200 -0.232 0.000 1.018 98 S CB -0.314 62.803 63.200 -0.138 0.000 0.876 98 S HN 0.494 nan 8.310 nan 0.000 0.448 99 E N 1.092 121.161 120.200 -0.219 0.000 2.085 99 E HA -0.180 4.170 4.350 0.000 0.000 0.194 99 E C 2.183 178.655 176.600 -0.214 0.000 0.994 99 E CA 1.513 57.802 56.400 -0.185 0.000 0.801 99 E CB -0.158 29.449 29.700 -0.156 0.000 0.743 99 E HN 0.627 nan 8.360 nan 0.000 0.453 100 S N 0.300 115.809 115.700 -0.317 0.000 2.382 100 S HA -0.153 4.317 4.470 0.000 0.000 0.228 100 S C 2.047 176.523 174.600 -0.206 0.000 1.027 100 S CA 1.138 59.174 58.200 -0.274 0.000 0.991 100 S CB -0.538 62.450 63.200 -0.353 0.000 0.823 100 S HN 0.332 nan 8.310 nan 0.000 0.469 101 I N 2.384 122.795 120.570 -0.265 0.000 2.252 101 I HA -0.147 4.023 4.170 0.000 0.000 0.245 101 I C 2.406 178.397 176.117 -0.210 0.000 1.102 101 I CA 1.063 62.188 61.300 -0.291 0.000 1.385 101 I CB -0.640 37.035 38.000 -0.542 0.000 1.064 101 I HN 0.263 nan 8.210 nan 0.000 0.414 102 N N 1.106 119.696 118.700 -0.184 0.000 2.137 102 N HA -0.247 4.493 4.740 0.000 0.000 0.190 102 N C 1.589 177.072 175.510 -0.045 0.000 1.017 102 N CA 1.350 54.333 53.050 -0.112 0.000 0.859 102 N CB -0.790 37.641 38.487 -0.094 0.000 1.002 102 N HN 0.464 nan 8.380 nan 0.000 0.428 103 N N 0.914 119.588 118.700 -0.044 0.000 2.120 103 N HA -0.084 4.656 4.740 0.000 0.000 0.188 103 N C 1.711 177.266 175.510 0.075 0.000 1.024 103 N CA 0.827 53.897 53.050 0.032 0.000 0.852 103 N CB 0.037 38.508 38.487 -0.027 0.000 1.003 103 N HN 0.201 nan 8.380 nan 0.000 0.424 104 I N 0.720 121.278 120.570 -0.021 0.000 2.202 104 I HA -0.206 3.964 4.170 0.000 0.000 0.242 104 I C 2.338 178.492 176.117 0.061 0.000 1.091 104 I CA 0.659 61.958 61.300 -0.002 0.000 1.368 104 I CB -0.305 37.682 38.000 -0.021 0.000 1.058 104 I HN -0.042 nan 8.210 nan 0.000 0.410 105 V N 1.087 121.008 119.914 0.012 0.000 2.343 105 V HA -0.336 3.784 4.120 0.000 0.000 0.247 105 V C 2.234 178.417 176.094 0.150 0.000 1.051 105 V CA 2.424 64.752 62.300 0.046 0.000 1.036 105 V CB -0.734 31.047 31.823 -0.069 0.000 0.654 105 V HN 0.478 nan 8.190 nan 0.000 0.451 106 D N -0.665 119.805 120.400 0.116 0.000 2.123 106 D HA -0.219 4.421 4.640 0.000 0.000 0.196 106 D C 2.018 178.359 176.300 0.067 0.000 0.992 106 D CA 1.650 55.706 54.000 0.093 0.000 0.833 106 D CB -0.132 40.709 40.800 0.069 0.000 0.954 106 D HN 0.614 nan 8.370 nan 0.000 0.455 107 H N -0.731 118.347 119.070 0.015 0.000 2.421 107 H HA 0.148 4.704 4.556 0.000 0.000 0.298 107 H C 1.959 177.290 175.328 0.005 0.000 1.087 107 H CA 1.352 57.405 56.048 0.009 0.000 1.330 107 H CB -0.256 29.512 29.762 0.010 0.000 1.388 107 H HN 0.235 nan 8.280 nan 0.000 0.526 108 A N 0.497 123.398 122.820 0.136 0.000 1.898 108 A HA -0.119 4.201 4.320 0.000 0.000 0.216 108 A C 2.363 179.899 177.584 -0.080 0.000 1.181 108 A CA 1.412 53.485 52.037 0.061 0.000 0.620 108 A CB -0.657 18.420 19.000 0.129 0.000 0.819 108 A HN 0.357 nan 8.150 nan 0.000 0.442 109 I N -0.515 120.028 120.570 -0.045 0.000 2.179 109 I HA -0.285 3.885 4.170 0.000 0.000 0.242 109 I C 2.467 178.526 176.117 -0.097 0.000 1.088 109 I CA 1.691 62.908 61.300 -0.138 0.000 1.357 109 I CB -0.288 37.685 38.000 -0.045 0.000 1.051 109 I HN 0.282 nan 8.210 nan 0.000 0.409 110 K N 0.523 120.882 120.400 -0.069 0.000 2.097 110 K HA -0.141 4.179 4.320 0.000 0.000 0.206 110 K C 1.967 178.536 176.600 -0.052 0.000 1.049 110 K CA 1.840 58.083 56.287 -0.073 0.000 0.933 110 K CB -0.172 32.251 32.500 -0.129 0.000 0.717 110 K HN 0.395 nan 8.250 nan 0.000 0.442 111 S N 0.159 115.833 115.700 -0.043 0.000 2.575 111 S HA 0.118 4.589 4.470 0.000 0.000 0.215 111 S C 0.140 174.722 174.600 -0.029 0.000 0.966 111 S CA -0.221 57.968 58.200 -0.019 0.000 0.911 111 S CB -0.039 63.169 63.200 0.013 0.000 0.780 111 S HN 0.192 nan 8.310 nan 0.000 0.514 112 K N 0.664 121.018 120.400 -0.077 0.000 3.160 112 K HA -0.160 4.160 4.320 0.000 0.000 0.280 112 K C -0.806 175.736 176.600 -0.097 0.000 1.154 112 K CA 0.906 57.153 56.287 -0.066 0.000 0.822 112 K CB -1.801 30.735 32.500 0.061 0.000 1.239 112 K HN 0.473 nan 8.250 nan 0.000 0.489 113 D N 0.652 120.951 120.400 -0.168 0.000 2.517 113 D HA 0.069 4.709 4.640 0.000 0.000 0.220 113 D C 0.855 177.102 176.300 -0.088 0.000 1.158 113 D CA -0.110 53.861 54.000 -0.048 0.000 0.992 113 D CB 0.297 41.116 40.800 0.032 0.000 1.058 113 D HN 0.203 nan 8.370 nan 0.000 0.516 114 H N 1.849 120.996 119.070 0.127 0.000 2.535 114 H HA 0.088 4.644 4.556 0.000 0.000 0.273 114 H C 1.704 177.172 175.328 0.232 0.000 0.983 114 H CA 0.811 56.956 56.048 0.161 0.000 1.238 114 H CB 0.505 30.300 29.762 0.056 0.000 1.412 114 H HN 0.501 nan 8.280 nan 0.000 0.562 115 A N 0.623 123.615 122.820 0.287 0.000 1.877 115 A HA -0.155 4.165 4.320 0.000 0.000 0.216 115 A C 2.531 180.327 177.584 0.355 0.000 1.186 115 A CA 2.062 54.282 52.037 0.305 0.000 0.620 115 A CB -0.765 18.397 19.000 0.271 0.000 0.822 115 A HN 0.302 nan 8.150 nan 0.000 0.443 116 T N -1.008 113.746 114.554 0.334 0.000 2.777 116 T HA -0.078 4.272 4.350 0.000 0.000 0.266 116 T C 1.607 176.412 174.700 0.175 0.000 1.040 116 T CA 1.352 63.612 62.100 0.267 0.000 1.141 116 T CB -0.402 68.631 68.868 0.275 0.000 0.868 116 T HN 0.465 nan 8.240 nan 0.000 0.444 117 F N 2.992 122.975 119.950 0.056 0.000 2.065 117 F HA -0.207 4.320 4.527 0.000 0.000 0.298 117 F C 2.367 178.193 175.800 0.043 0.000 1.112 117 F CA 1.647 59.664 58.000 0.029 0.000 1.212 117 F CB -0.354 38.672 39.000 0.043 0.000 0.975 117 F HN 0.111 nan 8.300 nan 0.000 0.476 118 N N 0.143 119.026 118.700 0.305 0.000 2.120 118 N HA -0.277 4.463 4.740 0.000 0.000 0.188 118 N C 2.186 177.728 175.510 0.053 0.000 1.024 118 N CA 1.713 54.878 53.050 0.192 0.000 0.852 118 N CB -0.648 38.007 38.487 0.279 0.000 1.003 118 N HN 0.477 nan 8.380 nan 0.000 0.424 119 F N 1.657 121.563 119.950 -0.073 0.000 2.161 119 F HA -0.054 4.473 4.527 0.000 0.000 0.300 119 F C 2.001 177.672 175.800 -0.215 0.000 1.089 119 F CA 1.019 58.924 58.000 -0.158 0.000 1.282 119 F CB -0.196 38.442 39.000 -0.603 0.000 1.010 119 F HN -0.009 nan 8.300 nan 0.000 0.485 120 L N 0.420 121.309 121.223 -0.556 0.000 2.551 120 L HA -0.118 4.222 4.340 0.000 0.000 0.228 120 L C 2.215 178.597 176.870 -0.813 0.000 1.153 120 L CA 0.096 54.462 54.840 -0.790 0.000 0.851 120 L CB -0.600 41.191 42.059 -0.446 0.000 0.959 120 L HN 0.214 nan 8.230 nan 0.000 0.451 121 Q N 0.171 119.616 119.800 -0.592 0.000 2.124 121 Q HA -0.203 4.137 4.340 0.000 0.000 0.202 121 Q C 2.066 177.860 176.000 -0.343 0.000 0.977 121 Q CA 1.686 57.231 55.803 -0.430 0.000 0.850 121 Q CB -0.431 28.151 28.738 -0.260 0.000 0.901 121 Q HN 0.764 nan 8.270 nan 0.000 0.429 122 W N -0.307 120.837 121.300 -0.261 0.000 2.350 122 W HA -0.209 4.451 4.660 0.000 0.000 0.289 122 W C 1.603 178.033 176.519 -0.149 0.000 1.215 122 W CA 0.781 58.013 57.345 -0.189 0.000 1.236 122 W CB -1.204 28.133 29.460 -0.206 0.000 1.130 122 W HN 0.088 nan 8.180 nan 0.000 0.541 123 Y N 2.193 121.562 120.300 -1.552 0.000 2.243 123 Y HA -0.082 4.468 4.550 0.000 0.000 0.293 123 Y C 2.677 178.131 175.900 -0.743 0.000 1.124 123 Y CA 1.499 58.661 58.100 -1.564 0.000 1.159 123 Y CB -0.975 36.257 38.460 -2.047 0.000 1.008 123 Y HN -0.187 nan 8.280 nan 0.000 0.527 124 V N 0.581 120.122 119.914 -0.621 0.000 2.287 124 V HA -0.361 3.759 4.120 0.000 0.000 0.248 124 V C 2.704 178.643 176.094 -0.257 0.000 1.053 124 V CA 2.093 64.124 62.300 -0.448 0.000 1.027 124 V CB -1.625 29.968 31.823 -0.384 0.000 0.646 124 V HN 0.496 nan 8.190 nan 0.000 0.447 125 A N -0.682 122.028 122.820 -0.183 0.000 1.873 125 A HA -0.227 4.093 4.320 0.000 0.000 0.215 125 A C 2.190 179.792 177.584 0.031 0.000 1.186 125 A CA 1.833 53.846 52.037 -0.040 0.000 0.616 125 A CB -0.471 18.525 19.000 -0.007 0.000 0.823 125 A HN 0.625 nan 8.150 nan 0.000 0.442 126 E N -1.065 119.146 120.200 0.019 0.000 2.072 126 E HA -0.233 4.117 4.350 0.000 0.000 0.191 126 E C 2.259 178.894 176.600 0.057 0.000 0.985 126 E CA 1.307 57.764 56.400 0.095 0.000 0.801 126 E CB -0.115 29.704 29.700 0.199 0.000 0.750 126 E HN 0.647 nan 8.360 nan 0.000 0.452 127 Q N 0.442 120.187 119.800 -0.092 0.000 2.124 127 Q HA -0.219 4.121 4.340 0.000 0.000 0.202 127 Q C 1.864 177.864 176.000 0.001 0.000 0.977 127 Q CA 1.913 57.657 55.803 -0.098 0.000 0.850 127 Q CB -0.363 28.161 28.738 -0.356 0.000 0.901 127 Q HN 0.385 nan 8.270 nan 0.000 0.429 128 H N 0.148 119.173 119.070 -0.075 0.000 2.319 128 H HA -0.085 4.471 4.556 0.000 0.000 0.299 128 H C 1.873 177.230 175.328 0.047 0.000 1.092 128 H CA 2.169 58.205 56.048 -0.020 0.000 1.302 128 H CB -0.091 29.647 29.762 -0.041 0.000 1.373 128 H HN 0.505 nan 8.280 nan 0.000 0.497 129 E N 0.087 120.277 120.200 -0.017 0.000 2.085 129 E HA -0.211 4.139 4.350 0.000 0.000 0.194 129 E C 2.001 178.622 176.600 0.036 0.000 0.994 129 E CA 1.435 57.822 56.400 -0.020 0.000 0.801 129 E CB 0.015 29.762 29.700 0.077 0.000 0.743 129 E HN 0.713 nan 8.360 nan 0.000 0.453 130 E N 0.278 120.554 120.200 0.126 0.000 2.072 130 E HA -0.201 4.149 4.350 0.000 0.000 0.191 130 E C 2.092 178.882 176.600 0.317 0.000 0.985 130 E CA 0.969 57.526 56.400 0.262 0.000 0.801 130 E CB -0.055 29.860 29.700 0.359 0.000 0.750 130 E HN 0.314 nan 8.360 nan 0.000 0.452 131 E N 0.646 120.954 120.200 0.181 0.000 2.051 131 E HA -0.178 4.172 4.350 0.000 0.000 0.192 131 E C 2.148 178.876 176.600 0.214 0.000 0.991 131 E CA 1.050 57.583 56.400 0.221 0.000 0.799 131 E CB 0.180 29.948 29.700 0.113 0.000 0.748 131 E HN 0.040 nan 8.360 nan 0.000 0.449 132 V N 1.387 121.297 119.914 -0.006 0.000 2.343 132 V HA -0.260 3.860 4.120 0.000 0.000 0.247 132 V C 2.452 178.543 176.094 -0.006 0.000 1.051 132 V CA 1.535 63.800 62.300 -0.058 0.000 1.036 132 V CB -0.501 31.196 31.823 -0.211 0.000 0.654 132 V HN 0.339 nan 8.190 nan 0.000 0.451 133 L N -0.511 120.738 121.223 0.042 0.000 2.012 133 L HA -0.135 4.205 4.340 0.000 0.000 0.210 133 L C 2.149 178.988 176.870 -0.051 0.000 1.073 133 L CA 2.092 56.933 54.840 0.002 0.000 0.748 133 L CB -0.725 41.361 42.059 0.045 0.000 0.891 133 L HN 0.251 nan 8.230 nan 0.000 0.431 134 F N 0.001 119.990 119.950 0.065 0.000 2.186 134 F HA -0.167 4.360 4.527 0.000 0.000 0.299 134 F C 2.543 178.245 175.800 -0.163 0.000 1.090 134 F CA 1.645 59.704 58.000 0.098 0.000 1.307 134 F CB -0.506 38.655 39.000 0.269 0.000 1.019 134 F HN 0.086 nan 8.300 nan 0.000 0.489 135 K N 0.722 120.992 120.400 -0.216 0.000 2.032 135 K HA -0.203 4.118 4.320 0.000 0.000 0.209 135 K C 1.488 177.897 176.600 -0.320 0.000 1.048 135 K CA 2.036 57.944 56.287 -0.632 0.000 0.927 135 K CB -0.555 31.680 32.500 -0.442 0.000 0.712 135 K HN 0.158 nan 8.250 nan 0.000 0.441 136 D N 0.782 121.070 120.400 -0.188 0.000 2.117 136 D HA -0.109 4.531 4.640 0.000 0.000 0.197 136 D C 2.108 178.301 176.300 -0.179 0.000 0.987 136 D CA 1.065 54.976 54.000 -0.148 0.000 0.829 136 D CB -0.175 40.571 40.800 -0.090 0.000 0.961 136 D HN 0.294 nan 8.370 nan 0.000 0.460 137 I N 0.329 120.764 120.570 -0.225 0.000 2.252 137 I HA -0.226 3.944 4.170 0.000 0.000 0.245 137 I C 2.310 178.222 176.117 -0.342 0.000 1.102 137 I CA 0.411 61.509 61.300 -0.337 0.000 1.385 137 I CB -0.088 37.552 38.000 -0.600 0.000 1.064 137 I HN 0.006 nan 8.210 nan 0.000 0.414 138 L N 0.864 121.956 121.223 -0.219 0.000 2.017 138 L HA -0.242 4.098 4.340 0.000 0.000 0.208 138 L C 1.950 178.720 176.870 -0.167 0.000 1.073 138 L CA 2.014 56.770 54.840 -0.139 0.000 0.745 138 L CB -0.843 41.179 42.059 -0.062 0.000 0.894 138 L HN 0.160 nan 8.230 nan 0.000 0.432 139 D N -0.335 119.951 120.400 -0.191 0.000 2.116 139 D HA -0.240 4.400 4.640 0.000 0.000 0.193 139 D C 2.224 178.403 176.300 -0.202 0.000 0.998 139 D CA 1.390 55.289 54.000 -0.169 0.000 0.836 139 D CB 0.032 40.737 40.800 -0.159 0.000 0.951 139 D HN 0.219 nan 8.370 nan 0.000 0.449 140 K N 0.144 120.377 120.400 -0.278 0.000 2.057 140 K HA 0.034 4.354 4.320 0.000 0.000 0.206 140 K C 2.144 178.544 176.600 -0.334 0.000 1.050 140 K CA 0.489 56.538 56.287 -0.396 0.000 0.935 140 K CB -0.218 31.868 32.500 -0.690 0.000 0.715 140 K HN 0.111 nan 8.250 nan 0.000 0.439 141 I N 0.780 121.174 120.570 -0.293 0.000 2.226 141 I HA -0.281 3.889 4.170 0.000 0.000 0.245 141 I C 1.836 177.867 176.117 -0.143 0.000 1.100 141 I CA 1.480 62.647 61.300 -0.221 0.000 1.374 141 I CB -0.188 37.678 38.000 -0.223 0.000 1.057 141 I HN 0.276 nan 8.210 nan 0.000 0.413 142 E N 0.263 120.389 120.200 -0.124 0.000 2.208 142 E HA -0.198 4.152 4.350 0.000 0.000 0.193 142 E C 2.048 178.595 176.600 -0.089 0.000 0.988 142 E CA 0.729 57.080 56.400 -0.082 0.000 0.828 142 E CB -0.006 29.658 29.700 -0.059 0.000 0.763 142 E HN 0.317 nan 8.360 nan 0.000 0.478 143 L N 0.848 121.997 121.223 -0.124 0.000 2.072 143 L HA -0.087 4.253 4.340 0.000 0.000 0.205 143 L C 1.915 178.719 176.870 -0.111 0.000 1.079 143 L CA 1.424 56.193 54.840 -0.119 0.000 0.752 143 L CB -0.041 41.926 42.059 -0.154 0.000 0.906 143 L HN 0.055 nan 8.230 nan 0.000 0.436 144 I N -0.468 120.021 120.570 -0.134 0.000 2.193 144 I HA 0.115 4.285 4.170 0.000 0.000 0.240 144 I C 1.403 177.481 176.117 -0.065 0.000 1.084 144 I CA 0.681 61.918 61.300 -0.106 0.000 1.365 144 I CB -0.875 37.045 38.000 -0.132 0.000 1.064 144 I HN 0.434 nan 8.210 nan 0.000 0.410 145 G N 1.778 110.541 108.800 -0.061 0.000 2.828 145 G HA2 -0.246 3.714 3.960 0.000 0.000 0.463 145 G HA3 -0.246 3.714 3.960 0.000 0.000 0.463 145 G C -0.061 174.830 174.900 -0.014 0.000 1.394 145 G CA 0.020 45.101 45.100 -0.033 0.000 0.862 145 G HN 0.569 nan 8.290 nan 0.000 0.540 146 N N 0.015 118.716 118.700 0.002 0.000 2.458 146 N HA 0.253 4.993 4.740 0.000 0.000 0.274 146 N C -0.437 175.081 175.510 0.013 0.000 1.242 146 N CA -0.214 52.849 53.050 0.021 0.000 0.904 146 N CB 0.959 39.471 38.487 0.041 0.000 1.206 146 N HN 0.610 nan 8.380 nan 0.000 0.510 147 E N 0.641 120.838 120.200 -0.006 0.000 2.242 147 E HA 0.306 4.656 4.350 0.000 0.000 0.275 147 E C 0.142 176.706 176.600 -0.060 0.000 1.002 147 E CA -0.608 55.776 56.400 -0.027 0.000 0.841 147 E CB 0.850 30.532 29.700 -0.030 0.000 1.109 147 E HN 0.072 nan 8.360 nan 0.000 0.394 148 N N 0.588 119.219 118.700 -0.114 0.000 1.127 148 N HA -0.305 4.435 4.740 0.000 0.000 0.124 148 N C -0.000 175.378 175.510 -0.220 0.000 0.690 148 N CA 2.113 54.993 53.050 -0.283 0.000 0.874 148 N CB -0.863 37.380 38.487 -0.406 0.000 1.192 148 N HN 0.775 nan 8.380 nan 0.000 0.573 149 H N 0.048 119.151 119.070 0.055 0.000 2.607 149 H HA 0.321 4.877 4.556 0.000 0.000 0.288 149 H C 1.739 177.140 175.328 0.122 0.000 1.058 149 H CA 0.202 56.311 56.048 0.102 0.000 1.178 149 H CB -0.535 29.300 29.762 0.123 0.000 1.340 149 H HN 0.531 nan 8.280 nan 0.000 0.591 150 G N 0.970 109.842 108.800 0.120 0.000 2.446 150 G HA2 -0.250 3.710 3.960 0.000 0.000 0.217 150 G HA3 -0.250 3.710 3.960 0.000 0.000 0.217 150 G C 1.537 176.482 174.900 0.075 0.000 1.168 150 G CA 0.542 45.684 45.100 0.071 0.000 0.771 150 G HN 0.377 nan 8.290 nan 0.000 0.551 151 L N -0.969 120.317 121.223 0.105 0.000 2.046 151 L HA -0.106 4.234 4.340 0.000 0.000 0.208 151 L C 2.602 179.550 176.870 0.130 0.000 1.077 151 L CA 1.492 56.397 54.840 0.109 0.000 0.747 151 L CB -0.494 41.647 42.059 0.136 0.000 0.896 151 L HN 0.342 nan 8.230 nan 0.000 0.432 152 Y N 0.761 121.101 120.300 0.066 0.000 2.128 152 Y HA -0.275 4.275 4.550 0.000 0.000 0.284 152 Y C 2.334 178.256 175.900 0.037 0.000 1.154 152 Y CA 1.575 59.707 58.100 0.054 0.000 1.149 152 Y CB -0.364 38.133 38.460 0.062 0.000 0.976 152 Y HN 0.000 nan 8.280 nan 0.000 0.505 153 L N -0.275 120.891 121.223 -0.096 0.000 2.042 153 L HA -0.241 4.099 4.340 0.000 0.000 0.210 153 L C 2.805 179.578 176.870 -0.161 0.000 1.076 153 L CA 1.293 56.020 54.840 -0.189 0.000 0.749 153 L CB -1.143 40.894 42.059 -0.038 0.000 0.893 153 L HN 0.366 nan 8.230 nan 0.000 0.432 154 A N -0.084 122.673 122.820 -0.105 0.000 1.902 154 A HA -0.283 4.037 4.320 0.000 0.000 0.217 154 A C 1.965 179.486 177.584 -0.105 0.000 1.181 154 A CA 2.124 54.093 52.037 -0.113 0.000 0.623 154 A CB -0.662 18.269 19.000 -0.115 0.000 0.818 154 A HN 0.427 nan 8.150 nan 0.000 0.443 155 D N -1.197 119.144 120.400 -0.098 0.000 2.144 155 D HA -0.149 4.491 4.640 0.000 0.000 0.199 155 D C 2.128 178.349 176.300 -0.133 0.000 0.984 155 D CA 1.265 55.214 54.000 -0.084 0.000 0.834 155 D CB -0.017 40.775 40.800 -0.013 0.000 0.955 155 D HN 0.313 nan 8.370 nan 0.000 0.465 156 Q N -0.831 118.829 119.800 -0.233 0.000 2.119 156 Q HA -0.173 4.167 4.340 0.000 0.000 0.201 156 Q C 1.935 177.843 176.000 -0.153 0.000 0.972 156 Q CA 0.852 56.509 55.803 -0.243 0.000 0.847 156 Q CB -0.597 27.879 28.738 -0.436 0.000 0.903 156 Q HN 0.534 nan 8.270 nan 0.000 0.433 157 Y N 1.106 121.263 120.300 -0.238 0.000 2.145 157 Y HA -0.230 4.320 4.550 0.000 0.000 0.286 157 Y C 2.208 177.966 175.900 -0.237 0.000 1.145 157 Y CA 1.382 59.350 58.100 -0.219 0.000 1.148 157 Y CB -0.204 38.117 38.460 -0.232 0.000 0.981 157 Y HN -0.146 nan 8.280 nan 0.000 0.507 158 V N 0.840 120.623 119.914 -0.218 0.000 2.407 158 V HA -0.293 3.827 4.120 0.000 0.000 0.248 158 V C 2.394 178.342 176.094 -0.242 0.000 1.055 158 V CA 2.210 64.297 62.300 -0.356 0.000 1.049 158 V CB -0.710 30.896 31.823 -0.361 0.000 0.662 158 V HN 0.345 nan 8.190 nan 0.000 0.455 159 K N 0.438 120.746 120.400 -0.152 0.000 2.063 159 K HA -0.166 4.154 4.320 0.000 0.000 0.208 159 K C 2.189 178.728 176.600 -0.101 0.000 1.048 159 K CA 1.694 57.935 56.287 -0.078 0.000 0.928 159 K CB -0.624 31.839 32.500 -0.062 0.000 0.713 159 K HN 0.491 nan 8.250 nan 0.000 0.442 160 G N 1.366 110.055 108.800 -0.185 0.000 2.440 160 G HA2 -0.237 3.723 3.960 0.000 0.000 0.218 160 G HA3 -0.237 3.723 3.960 0.000 0.000 0.218 160 G C 1.497 176.277 174.900 -0.201 0.000 1.154 160 G CA 1.028 46.010 45.100 -0.196 0.000 0.767 160 G HN 0.278 nan 8.290 nan 0.000 0.552 161 I N 1.305 121.698 120.570 -0.296 0.000 2.179 161 I HA -0.166 4.004 4.170 0.000 0.000 0.242 161 I C 3.323 179.440 176.117 -0.001 0.000 1.088 161 I CA 0.946 62.120 61.300 -0.210 0.000 1.357 161 I CB -0.298 37.496 38.000 -0.344 0.000 1.051 161 I HN 0.248 nan 8.210 nan 0.000 0.409 162 A N 0.854 123.728 122.820 0.090 0.000 1.883 162 A HA -0.215 4.105 4.320 0.000 0.000 0.217 162 A C 2.311 179.945 177.584 0.083 0.000 1.186 162 A CA 1.621 53.772 52.037 0.189 0.000 0.624 162 A CB -0.380 18.755 19.000 0.225 0.000 0.822 162 A HN 0.231 nan 8.150 nan 0.000 0.444 163 K N 0.397 120.817 120.400 0.034 0.000 2.097 163 K HA -0.089 4.231 4.320 0.000 0.000 0.205 163 K C 2.365 178.970 176.600 0.008 0.000 1.050 163 K CA 1.519 57.817 56.287 0.019 0.000 0.938 163 K CB -0.635 31.865 32.500 0.000 0.000 0.718 163 K HN 0.682 nan 8.250 nan 0.000 0.442 164 S N 0.764 116.458 115.700 -0.010 0.000 2.447 164 S HA -0.062 4.408 4.470 0.000 0.000 0.233 164 S C 1.831 176.435 174.600 0.006 0.000 1.006 164 S CA 0.559 58.751 58.200 -0.014 0.000 0.957 164 S CB -0.085 63.090 63.200 -0.043 0.000 0.773 164 S HN 0.236 nan 8.310 nan 0.000 0.507 165 R N 1.523 122.037 120.500 0.024 0.000 2.297 165 R HA 0.216 4.556 4.340 0.000 0.000 0.197 165 R C 0.778 177.097 176.300 0.032 0.000 0.943 165 R CA 0.395 56.516 56.100 0.035 0.000 1.038 165 R CB 0.083 30.416 30.300 0.055 0.000 0.957 165 R HN 0.666 nan 8.270 nan 0.000 0.484 1002 Q N 0.380 119.996 119.800 -0.307 0.000 2.181 1002 Q HA -0.232 4.108 4.340 0.000 0.000 0.313 1002 Q C 0.570 176.487 176.000 -0.138 0.000 1.105 1002 Q CA 0.933 56.625 55.803 -0.186 0.000 0.984 1002 Q CB -1.849 26.851 28.738 -0.064 0.000 1.314 1002 Q HN 0.271 nan 8.270 nan 0.000 0.525 1003 S N -0.237 115.164 115.700 -0.498 0.000 2.855 1003 S HA -0.279 4.191 4.470 0.000 0.000 0.444 1003 S C 0.854 175.093 174.600 -0.602 0.000 0.933 1003 S CA 1.147 59.124 58.200 -0.371 0.000 1.142 1003 S CB -1.195 61.898 63.200 -0.177 0.000 0.789 1003 S HN 0.696 nan 8.310 nan 0.000 0.487 1004 H N 1.558 120.653 119.070 0.043 0.000 2.315 1004 H HA -0.284 4.272 4.556 0.000 0.000 0.336 1004 H C 0.827 176.184 175.328 0.048 0.000 0.907 1004 H CA 1.381 57.426 56.048 -0.006 0.000 1.144 1004 H CB -1.340 28.427 29.762 0.007 0.000 1.498 1004 H HN 0.921 nan 8.280 nan 0.000 0.476 1005 H N 0.000 119.087 119.070 0.028 0.000 2.539 1005 H HA 0.000 4.556 4.556 0.000 0.000 0.296 1005 H CA 0.000 56.075 56.048 0.044 0.000 1.023 1005 H CB 0.000 29.776 29.762 0.023 0.000 1.292 1005 H HN 0.000 nan 8.280 nan 0.000 0.496