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 3hmz_1_A DATA FIRST_RESID 8 DATA SEQUENCE HVDNNIAAVE LAKAYRLLNH GPTVLVSARS QGIDNVXAAA WCCALDFAPP DATA SEQUENCE KLTVVLDKXT KTREFIEQSG XFVIQVPTVA QLQLTHRVGS QSLADDANKL DATA SEQUENCE LNCGVELFEX AGHDLPFVAG CSAWLACKLI PEPNNQLQYD LFIAEVIGAW DATA SEQUENCE ADTQVFNHGH WHFDTAPADK RSLHYIAGGQ FYAIGESFNA D 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 8 H HA 0.000 nan 4.556 nan 0.000 0.296 8 H C 0.000 175.334 175.328 0.010 0.000 0.993 8 H CA 0.000 56.056 56.048 0.013 0.000 1.023 8 H CB 0.000 29.773 29.762 0.018 0.000 1.292 9 V N 1.081 121.000 119.914 0.008 0.000 3.139 9 V HA 0.276 4.395 4.120 -0.002 0.000 0.307 9 V C 0.056 176.151 176.094 0.002 0.000 1.095 9 V CA 0.219 62.520 62.300 0.002 0.000 1.160 9 V CB 0.840 32.663 31.823 0.001 0.000 1.003 9 V HN 0.994 nan 8.190 nan 0.000 0.489 10 D N 3.176 123.569 120.400 -0.010 0.000 2.449 10 D HA 0.055 4.694 4.640 -0.002 0.000 0.236 10 D C 0.027 176.324 176.300 -0.006 0.000 1.149 10 D CA 0.369 54.357 54.000 -0.020 0.000 0.878 10 D CB 0.030 40.801 40.800 -0.048 0.000 1.198 10 D HN 0.572 nan 8.370 nan 0.000 0.446 11 N N 1.650 120.355 118.700 0.008 0.000 2.492 11 N HA -0.056 4.683 4.740 -0.002 0.000 0.262 11 N C 0.204 175.726 175.510 0.021 0.000 1.202 11 N CA 0.143 53.218 53.050 0.042 0.000 0.926 11 N CB 0.296 38.843 38.487 0.101 0.000 1.078 11 N HN 0.362 nan 8.380 nan 0.000 0.454 12 N N 2.865 121.587 118.700 0.036 0.000 2.408 12 N HA 0.088 4.827 4.740 -0.002 0.000 0.257 12 N C -0.931 174.615 175.510 0.062 0.000 1.064 12 N CA -0.427 52.638 53.050 0.025 0.000 0.952 12 N CB 0.438 38.938 38.487 0.022 0.000 1.093 12 N HN 0.303 nan 8.380 nan 0.000 0.490 13 I N 2.411 123.006 120.570 0.041 0.000 2.353 13 I HA 0.426 4.595 4.170 -0.002 0.000 0.293 13 I C 0.464 176.645 176.117 0.106 0.000 0.992 13 I CA -0.932 60.430 61.300 0.104 0.000 1.268 13 I CB 0.746 38.744 38.000 -0.003 0.000 1.387 13 I HN 0.446 nan 8.210 nan 0.000 0.478 14 A N 4.500 127.425 122.820 0.175 0.000 2.413 14 A HA 0.884 5.203 4.320 -0.002 0.000 0.307 14 A C -0.184 177.554 177.584 0.256 0.000 1.087 14 A CA -0.679 51.453 52.037 0.159 0.000 0.750 14 A CB 1.447 20.487 19.000 0.066 0.000 1.296 14 A HN 0.814 nan 8.150 nan 0.000 0.423 15 A N 0.364 123.320 122.820 0.226 0.000 2.483 15 A HA 0.512 4.831 4.320 -0.002 0.000 0.238 15 A C -0.103 177.469 177.584 -0.020 0.000 1.070 15 A CA 0.015 52.087 52.037 0.058 0.000 0.770 15 A CB -0.046 18.954 19.000 0.000 0.000 1.008 15 A HN 1.253 nan 8.150 nan 0.000 0.497 16 V N 2.976 122.811 119.914 -0.133 0.000 2.370 16 V HA 0.184 4.303 4.120 -0.002 0.000 0.283 16 V C 0.605 176.633 176.094 -0.110 0.000 1.023 16 V CA -0.601 61.655 62.300 -0.074 0.000 0.857 16 V CB 1.196 32.950 31.823 -0.116 0.000 0.985 16 V HN 1.063 nan 8.190 nan 0.000 0.443 17 E N 3.002 123.179 120.200 -0.039 0.000 2.765 17 E HA -0.126 4.223 4.350 -0.002 0.000 0.256 17 E C 0.856 177.434 176.600 -0.036 0.000 0.935 17 E CA -0.260 56.124 56.400 -0.027 0.000 0.954 17 E CB 0.617 30.325 29.700 0.014 0.000 0.908 17 E HN 0.598 nan 8.360 nan 0.000 0.500 18 L N 5.715 126.909 121.223 -0.047 0.000 2.079 18 L HA -0.177 4.162 4.340 -0.002 0.000 0.210 18 L C 2.176 179.070 176.870 0.041 0.000 1.081 18 L CA 2.516 57.333 54.840 -0.040 0.000 0.752 18 L CB -0.722 41.312 42.059 -0.043 0.000 0.896 18 L HN 0.767 nan 8.230 nan 0.000 0.433 19 A N -1.515 121.347 122.820 0.071 0.000 2.125 19 A HA -0.158 4.161 4.320 -0.002 0.000 0.219 19 A C 2.090 179.825 177.584 0.253 0.000 1.156 19 A CA 1.395 53.519 52.037 0.145 0.000 0.671 19 A CB -0.387 18.674 19.000 0.102 0.000 0.794 19 A HN 0.490 nan 8.150 nan 0.000 0.459 20 K N -0.934 119.555 120.400 0.148 0.000 2.358 20 K HA 0.323 4.642 4.320 -0.002 0.000 0.200 20 K C 1.832 178.387 176.600 -0.075 0.000 1.030 20 K CA 0.546 56.874 56.287 0.070 0.000 1.097 20 K CB 0.227 32.737 32.500 0.015 0.000 0.862 20 K HN 0.358 nan 8.250 nan 0.000 0.534 21 A N 1.695 124.512 122.820 -0.004 0.000 1.948 21 A HA -0.238 4.081 4.320 -0.002 0.000 0.220 21 A C 2.097 179.639 177.584 -0.070 0.000 1.177 21 A CA 1.546 53.532 52.037 -0.085 0.000 0.636 21 A CB -0.876 18.091 19.000 -0.055 0.000 0.815 21 A HN 0.540 nan 8.150 nan 0.000 0.449 22 Y N -0.408 119.915 120.300 0.038 0.000 2.315 22 Y HA -0.148 4.401 4.550 -0.002 0.000 0.288 22 Y C 2.005 177.980 175.900 0.124 0.000 1.154 22 Y CA 1.313 59.449 58.100 0.059 0.000 1.229 22 Y CB -0.617 37.873 38.460 0.049 0.000 0.980 22 Y HN 0.209 nan 8.280 nan 0.000 0.540 23 R N 0.736 120.773 120.500 -0.772 0.000 2.189 23 R HA -0.035 4.304 4.340 -0.002 0.000 0.223 23 R C 2.035 178.405 176.300 0.117 0.000 1.092 23 R CA 1.363 57.245 56.100 -0.363 0.000 0.989 23 R CB -0.417 29.682 30.300 -0.335 0.000 0.876 23 R HN 0.451 nan 8.270 nan 0.000 0.457 24 L N 0.281 121.446 121.223 -0.095 0.000 2.191 24 L HA -0.138 4.201 4.340 -0.002 0.000 0.212 24 L C 1.731 178.889 176.870 0.480 0.000 1.103 24 L CA 1.096 55.980 54.840 0.073 0.000 0.769 24 L CB -0.109 41.817 42.059 -0.223 0.000 0.908 24 L HN 0.214 nan 8.230 nan 0.000 0.438 25 L N -1.774 119.626 121.223 0.295 0.000 2.858 25 L HA 0.138 4.478 4.340 -0.002 0.000 0.251 25 L C 1.500 178.502 176.870 0.220 0.000 1.149 25 L CA -0.228 54.734 54.840 0.203 0.000 0.955 25 L CB -0.075 42.057 42.059 0.121 0.000 1.289 25 L HN 0.086 nan 8.230 nan 0.000 0.542 26 N N 0.705 119.629 118.700 0.372 0.000 2.223 26 N HA -0.184 4.555 4.740 -0.002 0.000 0.185 26 N C 1.850 177.553 175.510 0.321 0.000 1.016 26 N CA 1.159 54.413 53.050 0.339 0.000 0.863 26 N CB -0.030 38.680 38.487 0.371 0.000 0.983 26 N HN 0.458 nan 8.380 nan 0.000 0.429 27 H N -1.706 117.481 119.070 0.195 0.000 2.547 27 H HA 0.234 4.789 4.556 -0.002 0.000 0.266 27 H C 0.832 176.290 175.328 0.218 0.000 0.988 27 H CA 0.789 56.934 56.048 0.162 0.000 1.147 27 H CB -0.691 29.135 29.762 0.107 0.000 1.365 27 H HN 0.116 nan 8.280 nan 0.000 0.589 28 G N 2.016 110.774 108.800 -0.069 0.000 2.272 28 G HA2 -0.233 3.726 3.960 -0.002 0.000 0.280 28 G HA3 -0.233 3.726 3.960 -0.002 0.000 0.280 28 G C -2.256 172.553 174.900 -0.152 0.000 1.067 28 G CA -0.084 44.997 45.100 -0.031 0.000 0.902 28 G HN 0.557 nan 8.290 nan 0.000 0.500 29 P HA 0.320 nan 4.420 nan 0.000 0.272 29 P C 0.489 177.591 177.300 -0.329 0.000 1.230 29 P CA 0.218 62.863 63.100 -0.758 0.000 0.788 29 P CB 0.699 32.025 31.700 -0.624 0.000 0.949 30 T N 0.983 115.374 114.554 -0.273 0.000 2.901 30 T HA 0.315 4.664 4.350 -0.002 0.000 0.301 30 T C 0.479 175.131 174.700 -0.080 0.000 1.012 30 T CA -0.158 61.904 62.100 -0.064 0.000 1.135 30 T CB 0.146 69.061 68.868 0.079 0.000 0.936 30 T HN 0.352 nan 8.240 nan 0.000 0.539 31 V N 1.893 121.781 119.914 -0.043 0.000 3.103 31 V HA 0.749 4.868 4.120 -0.002 0.000 0.318 31 V C -0.744 175.329 176.094 -0.036 0.000 1.114 31 V CA -1.292 60.987 62.300 -0.034 0.000 1.020 31 V CB 1.456 33.278 31.823 -0.002 0.000 1.085 31 V HN 0.728 nan 8.190 nan 0.000 0.446 32 L N 1.713 122.922 121.223 -0.024 0.000 2.307 32 L HA 0.673 5.012 4.340 -0.002 0.000 0.284 32 L C -0.694 176.173 176.870 -0.005 0.000 1.023 32 L CA -0.851 53.974 54.840 -0.025 0.000 0.810 32 L CB 1.781 43.835 42.059 -0.009 0.000 1.231 32 L HN 0.505 nan 8.230 nan 0.000 0.423 33 V N 1.829 121.722 119.914 -0.035 0.000 2.370 33 V HA 0.446 4.565 4.120 -0.002 0.000 0.279 33 V C 0.204 176.277 176.094 -0.034 0.000 1.029 33 V CA -0.376 61.907 62.300 -0.029 0.000 0.870 33 V CB 1.356 33.099 31.823 -0.134 0.000 0.984 33 V HN 0.920 nan 8.190 nan 0.000 0.451 34 S N 3.556 119.261 115.700 0.007 0.000 2.566 34 S HA 0.995 5.464 4.470 -0.002 0.000 0.298 34 S C -0.488 174.132 174.600 0.033 0.000 1.083 34 S CA -0.273 57.923 58.200 -0.008 0.000 0.978 34 S CB 2.437 65.612 63.200 -0.041 0.000 1.073 34 S HN 1.503 nan 8.310 nan 0.000 0.491 35 A N 1.206 124.067 122.820 0.069 0.000 2.610 35 A HA 0.847 5.166 4.320 -0.002 0.000 0.291 35 A C -1.073 176.615 177.584 0.173 0.000 1.086 35 A CA -0.958 51.158 52.037 0.132 0.000 0.677 35 A CB 1.502 20.613 19.000 0.185 0.000 1.278 35 A HN 0.991 nan 8.150 nan 0.000 0.414 36 R N 0.277 120.813 120.500 0.062 0.000 2.621 36 R HA 0.737 5.076 4.340 -0.002 0.000 0.292 36 R C -1.354 174.762 176.300 -0.307 0.000 0.969 36 R CA -0.083 55.958 56.100 -0.098 0.000 0.887 36 R CB 1.914 32.171 30.300 -0.072 0.000 1.180 36 R HN 0.914 nan 8.270 nan 0.000 0.450 37 S N 2.489 117.767 115.700 -0.702 0.000 2.614 37 S HA 0.160 4.629 4.470 -0.002 0.000 0.275 37 S C -1.059 173.235 174.600 -0.511 0.000 1.161 37 S CA -0.420 57.386 58.200 -0.657 0.000 0.969 37 S CB 1.185 63.823 63.200 -0.937 0.000 1.059 37 S HN 0.807 nan 8.310 nan 0.000 0.482 38 Q N 2.655 122.295 119.800 -0.266 0.000 2.453 38 Q HA -0.225 4.114 4.340 -0.002 0.000 0.294 38 Q C 0.939 176.848 176.000 -0.151 0.000 1.295 38 Q CA 0.908 56.609 55.803 -0.170 0.000 0.853 38 Q CB -2.041 26.609 28.738 -0.146 0.000 1.193 38 Q HN 1.715 nan 8.270 nan 0.000 0.461 39 G N -0.962 107.750 108.800 -0.146 0.000 2.189 39 G HA2 -0.296 3.663 3.960 -0.002 0.000 0.267 39 G HA3 -0.296 3.663 3.960 -0.002 0.000 0.267 39 G C 0.160 175.003 174.900 -0.094 0.000 0.975 39 G CA 0.369 45.410 45.100 -0.099 0.000 0.644 39 G HN 0.427 nan 8.290 nan 0.000 0.537 40 I N 1.239 121.713 120.570 -0.160 0.000 2.377 40 I HA 0.449 4.618 4.170 -0.002 0.000 0.293 40 I C -0.425 175.675 176.117 -0.028 0.000 0.987 40 I CA -1.042 60.216 61.300 -0.070 0.000 1.185 40 I CB 1.456 39.444 38.000 -0.020 0.000 1.341 40 I HN -0.065 nan 8.210 nan 0.000 0.455 41 D N 4.542 125.006 120.400 0.105 0.000 2.217 41 D HA 0.455 5.095 4.640 -0.002 0.000 0.248 41 D C -0.411 176.039 176.300 0.250 0.000 1.008 41 D CA -0.215 53.879 54.000 0.157 0.000 0.914 41 D CB 2.071 42.912 40.800 0.067 0.000 1.182 41 D HN 0.389 nan 8.370 nan 0.000 0.451 42 N N -0.298 118.529 118.700 0.213 0.000 2.494 42 N HA 0.553 5.292 4.740 -0.002 0.000 0.270 42 N C -1.585 173.927 175.510 0.003 0.000 1.285 42 N CA -0.476 52.612 53.050 0.063 0.000 0.812 42 N CB 1.732 40.148 38.487 -0.118 0.000 1.557 42 N HN 0.090 nan 8.380 nan 0.000 0.487 46 A N 0.804 123.541 122.820 -0.137 0.000 2.385 46 A HA 0.779 5.098 4.320 -0.002 0.000 0.290 46 A C 0.647 178.190 177.584 -0.069 0.000 1.094 46 A CA 0.340 52.297 52.037 -0.133 0.000 0.729 46 A CB 0.906 19.852 19.000 -0.091 0.000 1.194 46 A HN 2.389 nan 8.150 nan 0.000 0.442 47 A N 2.071 124.833 122.820 -0.097 0.000 2.016 47 A HA 0.125 4.444 4.320 -0.002 0.000 0.217 47 A C 0.325 178.089 177.584 0.300 0.000 1.162 47 A CA 0.726 52.812 52.037 0.081 0.000 0.662 47 A CB -0.205 18.878 19.000 0.138 0.000 0.812 47 A HN 0.824 nan 8.150 nan 0.000 0.450 48 W N -0.259 121.050 121.300 0.014 0.000 1.603 48 W HA 0.475 5.134 4.660 -0.002 0.000 0.392 48 W C -0.140 176.389 176.519 0.016 0.000 0.661 48 W CA -1.612 55.743 57.345 0.018 0.000 2.021 48 W CB -0.765 28.709 29.460 0.022 0.000 1.759 48 W HN 0.203 nan 8.180 nan 0.000 0.334 49 C N 1.760 121.187 119.300 0.212 0.000 2.369 49 C HA 0.797 5.256 4.460 -0.002 0.000 0.322 49 C C -0.201 174.853 174.990 0.106 0.000 1.258 49 C CA -0.437 58.664 59.018 0.138 0.000 1.487 49 C CB -0.075 27.727 27.740 0.103 0.000 2.165 49 C HN 0.461 nan 8.230 nan 0.000 0.483 50 C N 5.344 124.699 119.300 0.092 0.000 2.783 50 C HA 0.819 5.278 4.460 -0.002 0.000 0.312 50 C C 0.531 175.553 174.990 0.054 0.000 1.182 50 C CA 0.059 59.114 59.018 0.062 0.000 1.432 50 C CB 0.813 28.575 27.740 0.036 0.000 1.933 50 C HN 1.315 nan 8.230 nan 0.000 0.473 51 A N 3.302 126.151 122.820 0.048 0.000 2.520 51 A HA 0.400 4.719 4.320 -0.002 0.000 0.235 51 A C 0.332 177.888 177.584 -0.045 0.000 1.065 51 A CA 0.300 52.349 52.037 0.019 0.000 0.764 51 A CB 0.199 19.225 19.000 0.044 0.000 1.002 51 A HN 1.410 nan 8.150 nan 0.000 0.502 52 L N -0.310 120.866 121.223 -0.078 0.000 2.806 52 L HA 0.442 4.781 4.340 -0.002 0.000 0.242 52 L C -0.114 176.646 176.870 -0.184 0.000 1.068 52 L CA 1.016 55.796 54.840 -0.100 0.000 0.923 52 L CB 0.420 42.459 42.059 -0.034 0.000 1.364 52 L HN 0.772 nan 8.230 nan 0.000 0.511 53 D N -3.005 117.261 120.400 -0.224 0.000 2.599 53 D HA 0.249 4.888 4.640 -0.002 0.000 0.252 53 D C 0.132 176.235 176.300 -0.329 0.000 1.232 53 D CA -0.383 53.441 54.000 -0.293 0.000 0.819 53 D CB 1.041 41.786 40.800 -0.093 0.000 1.401 53 D HN -0.125 nan 8.370 nan 0.000 0.429 54 F N 0.766 120.644 119.950 -0.120 0.000 2.220 54 F HA 0.454 4.980 4.527 -0.002 0.000 0.290 54 F C 1.194 176.977 175.800 -0.028 0.000 1.080 54 F CA 0.494 58.392 58.000 -0.170 0.000 1.318 54 F CB 0.222 39.040 39.000 -0.303 0.000 1.063 54 F HN 0.321 nan 8.300 nan 0.000 0.498 55 A N 0.962 123.901 122.820 0.198 0.000 2.547 55 A HA 0.533 4.853 4.320 -0.002 0.000 0.279 55 A C -2.572 175.060 177.584 0.080 0.000 1.088 55 A CA -1.063 51.048 52.037 0.122 0.000 0.796 55 A CB -0.235 18.828 19.000 0.105 0.000 1.308 55 A HN -0.025 nan 8.150 nan 0.000 0.415 56 P HA 0.399 nan 4.420 nan 0.000 0.275 56 P C -2.833 174.497 177.300 0.051 0.000 1.228 56 P CA -1.113 62.017 63.100 0.051 0.000 0.786 56 P CB 0.282 32.002 31.700 0.033 0.000 0.927 57 P HA 0.137 nan 4.420 nan 0.000 0.268 57 P C -0.471 176.840 177.300 0.018 0.000 1.205 57 P CA 0.290 63.420 63.100 0.050 0.000 0.771 57 P CB 0.916 32.658 31.700 0.070 0.000 0.858 58 K N 1.485 121.887 120.400 0.003 0.000 2.509 58 K HA 0.681 5.000 4.320 -0.002 0.000 0.266 58 K C -0.673 175.937 176.600 0.017 0.000 0.987 58 K CA -0.877 55.415 56.287 0.009 0.000 0.868 58 K CB 1.686 34.189 32.500 0.005 0.000 1.421 58 K HN 0.332 nan 8.250 nan 0.000 0.444 59 L N -2.339 118.916 121.223 0.052 0.000 2.479 59 L HA 0.680 5.019 4.340 -0.002 0.000 0.255 59 L C -0.554 176.390 176.870 0.123 0.000 1.026 59 L CA -0.611 54.277 54.840 0.079 0.000 0.842 59 L CB 1.502 43.621 42.059 0.100 0.000 1.444 59 L HN 0.724 nan 8.230 nan 0.000 0.409 60 T N -1.123 113.501 114.554 0.117 0.000 2.918 60 T HA 0.862 5.211 4.350 -0.002 0.000 0.286 60 T C -0.674 174.126 174.700 0.168 0.000 1.026 60 T CA -0.825 61.360 62.100 0.142 0.000 1.031 60 T CB 1.862 70.783 68.868 0.088 0.000 1.046 60 T HN 1.077 nan 8.240 nan 0.000 0.479 61 V N 1.767 121.797 119.914 0.194 0.000 2.932 61 V HA 0.585 4.704 4.120 -0.002 0.000 0.307 61 V C -1.254 174.963 176.094 0.205 0.000 1.147 61 V CA -0.782 61.609 62.300 0.153 0.000 0.951 61 V CB 2.325 34.176 31.823 0.047 0.000 1.031 61 V HN 0.991 nan 8.190 nan 0.000 0.426 62 V N 7.544 127.591 119.914 0.222 0.000 2.383 62 V HA 0.519 4.638 4.120 -0.002 0.000 0.275 62 V C -0.237 175.937 176.094 0.133 0.000 1.036 62 V CA -0.339 62.129 62.300 0.280 0.000 0.889 62 V CB 1.180 33.269 31.823 0.443 0.000 0.985 62 V HN 0.653 nan 8.190 nan 0.000 0.459 63 L N 4.313 125.609 121.223 0.122 0.000 2.343 63 L HA 0.487 4.826 4.340 -0.002 0.000 0.278 63 L C 0.107 176.988 176.870 0.020 0.000 0.996 63 L CA -0.421 54.368 54.840 -0.086 0.000 0.831 63 L CB 1.730 43.519 42.059 -0.449 0.000 1.232 63 L HN 0.595 nan 8.230 nan 0.000 0.413 64 D N 3.708 124.087 120.400 -0.035 0.000 2.443 64 D HA 0.051 4.690 4.640 -0.002 0.000 0.239 64 D C 0.075 176.367 176.300 -0.013 0.000 1.136 64 D CA 0.065 54.060 54.000 -0.008 0.000 0.879 64 D CB 1.222 41.989 40.800 -0.055 0.000 1.195 64 D HN 0.426 nan 8.370 nan 0.000 0.443 68 K N 1.598 121.835 120.400 -0.272 0.000 2.097 68 K HA 0.026 4.345 4.320 -0.002 0.000 0.205 68 K C 2.087 178.337 176.600 -0.584 0.000 1.050 68 K CA 2.313 58.353 56.287 -0.411 0.000 0.938 68 K CB -0.913 31.305 32.500 -0.471 0.000 0.718 68 K HN 0.741 nan 8.250 nan 0.000 0.442 69 T N 0.370 114.639 114.554 -0.476 0.000 2.720 69 T HA -0.166 4.183 4.350 -0.002 0.000 0.268 69 T C 1.785 176.302 174.700 -0.304 0.000 1.037 69 T CA 1.608 63.465 62.100 -0.404 0.000 1.144 69 T CB -0.262 68.424 68.868 -0.303 0.000 0.864 69 T HN 0.353 nan 8.240 nan 0.000 0.444 70 R N 1.119 121.432 120.500 -0.312 0.000 2.091 70 R HA -0.150 4.189 4.340 -0.002 0.000 0.238 70 R C 2.436 178.651 176.300 -0.142 0.000 1.136 70 R CA 1.894 57.802 56.100 -0.321 0.000 0.959 70 R CB -0.235 29.908 30.300 -0.262 0.000 0.856 70 R HN 0.536 nan 8.270 nan 0.000 0.437 71 E N -0.506 119.643 120.200 -0.085 0.000 2.058 71 E HA -0.216 4.133 4.350 -0.002 0.000 0.194 71 E C 1.669 178.393 176.600 0.208 0.000 0.997 71 E CA 1.401 57.833 56.400 0.053 0.000 0.801 71 E CB -0.114 29.613 29.700 0.045 0.000 0.746 71 E HN 0.310 nan 8.360 nan 0.000 0.450 72 F N 0.929 120.842 119.950 -0.061 0.000 2.134 72 F HA -0.130 4.396 4.527 -0.001 0.000 0.299 72 F C 2.293 178.076 175.800 -0.028 0.000 1.097 72 F CA 0.741 58.717 58.000 -0.041 0.000 1.264 72 F CB -0.729 38.240 39.000 -0.051 0.000 1.001 72 F HN 0.099 nan 8.300 nan 0.000 0.479 73 I N -0.197 120.447 120.570 0.123 0.000 2.226 73 I HA -0.274 3.896 4.170 -0.002 0.000 0.245 73 I C 2.186 178.373 176.117 0.118 0.000 1.100 73 I CA 1.350 62.687 61.300 0.061 0.000 1.374 73 I CB -0.474 37.408 38.000 -0.196 0.000 1.057 73 I HN 0.145 nan 8.210 nan 0.000 0.413 74 E N 0.140 120.409 120.200 0.114 0.000 2.110 74 E HA -0.263 4.086 4.350 -0.002 0.000 0.193 74 E C 2.175 178.849 176.600 0.122 0.000 0.988 74 E CA 0.890 57.386 56.400 0.159 0.000 0.804 74 E CB -0.086 29.709 29.700 0.158 0.000 0.745 74 E HN 0.391 nan 8.360 nan 0.000 0.458 75 Q N 0.434 120.298 119.800 0.107 0.000 2.083 75 Q HA -0.103 4.236 4.340 -0.002 0.000 0.198 75 Q C 2.186 178.218 176.000 0.053 0.000 0.969 75 Q CA 1.899 57.744 55.803 0.069 0.000 0.838 75 Q CB 0.107 28.874 28.738 0.048 0.000 0.900 75 Q HN 0.290 nan 8.270 nan 0.000 0.436 76 S N -1.312 114.426 115.700 0.062 0.000 2.492 76 S HA 0.299 4.768 4.470 -0.002 0.000 0.218 76 S C 0.996 175.647 174.600 0.085 0.000 1.016 76 S CA 0.658 58.889 58.200 0.051 0.000 0.916 76 S CB 0.102 63.319 63.200 0.028 0.000 0.791 76 S HN 0.636 nan 8.310 nan 0.000 0.513 80 V N 2.908 122.825 119.914 0.005 0.000 2.604 80 V HA 0.566 4.685 4.120 -0.002 0.000 0.305 80 V C -0.595 175.563 176.094 0.108 0.000 1.043 80 V CA -0.685 61.537 62.300 -0.131 0.000 0.888 80 V CB 1.781 33.321 31.823 -0.471 0.000 0.995 80 V HN 0.592 nan 8.190 nan 0.000 0.429 81 I N 5.323 125.964 120.570 0.119 0.000 2.354 81 I HA 0.515 4.684 4.170 -0.002 0.000 0.292 81 I C -0.148 176.040 176.117 0.119 0.000 0.989 81 I CA -0.280 61.107 61.300 0.145 0.000 1.188 81 I CB 1.639 39.737 38.000 0.164 0.000 1.342 81 I HN 0.804 nan 8.210 nan 0.000 0.457 82 Q N 5.607 125.448 119.800 0.068 0.000 2.421 82 Q HA 0.597 4.936 4.340 -0.002 0.000 0.280 82 Q C -1.695 174.266 176.000 -0.066 0.000 1.085 82 Q CA -0.858 54.930 55.803 -0.024 0.000 0.807 82 Q CB 2.736 31.459 28.738 -0.026 0.000 1.405 82 Q HN 0.266 nan 8.270 nan 0.000 0.419 83 V N 3.385 123.224 119.914 -0.125 0.000 2.334 83 V HA 0.331 4.450 4.120 -0.002 0.000 0.267 83 V C -1.942 174.109 176.094 -0.071 0.000 1.040 83 V CA -1.375 60.897 62.300 -0.047 0.000 0.866 83 V CB 0.839 32.721 31.823 0.098 0.000 1.019 83 V HN 0.662 nan 8.190 nan 0.000 0.468 84 P HA 0.279 nan 4.420 nan 0.000 0.276 84 P C -0.159 177.124 177.300 -0.030 0.000 1.261 84 P CA -0.057 63.013 63.100 -0.049 0.000 0.800 84 P CB 1.046 32.705 31.700 -0.067 0.000 1.066 85 T N -3.351 111.194 114.554 -0.016 0.000 2.948 85 T HA 0.254 4.603 4.350 -0.002 0.000 0.285 85 T C 1.364 176.035 174.700 -0.047 0.000 1.019 85 T CA -0.730 61.374 62.100 0.007 0.000 1.013 85 T CB 0.339 69.237 68.868 0.051 0.000 1.117 85 T HN 0.036 nan 8.240 nan 0.000 0.533 86 V N 1.399 121.292 119.914 -0.034 0.000 2.392 86 V HA -0.155 3.964 4.120 -0.002 0.000 0.249 86 V C 3.096 179.154 176.094 -0.060 0.000 1.059 86 V CA 2.435 64.697 62.300 -0.064 0.000 1.051 86 V CB -1.562 30.244 31.823 -0.028 0.000 0.658 86 V HN 1.074 nan 8.190 nan 0.000 0.455 87 A N -0.928 121.880 122.820 -0.019 0.000 2.024 87 A HA -0.255 4.064 4.320 -0.002 0.000 0.220 87 A C 1.956 179.524 177.584 -0.027 0.000 1.164 87 A CA 1.574 53.604 52.037 -0.011 0.000 0.643 87 A CB -0.376 18.635 19.000 0.018 0.000 0.806 87 A HN 0.673 nan 8.150 nan 0.000 0.451 88 Q N -0.792 118.981 119.800 -0.046 0.000 2.212 88 Q HA 0.242 4.581 4.340 -0.002 0.000 0.213 88 Q C 1.283 177.204 176.000 -0.132 0.000 0.874 88 Q CA -0.387 55.381 55.803 -0.059 0.000 0.965 88 Q CB 0.106 28.823 28.738 -0.035 0.000 1.074 88 Q HN 0.569 nan 8.270 nan 0.000 0.473 89 L N 0.731 121.850 121.223 -0.173 0.000 1.989 89 L HA -0.276 4.063 4.340 -0.002 0.000 0.211 89 L C 2.247 179.000 176.870 -0.195 0.000 1.071 89 L CA 2.120 56.781 54.840 -0.297 0.000 0.749 89 L CB -0.257 41.657 42.059 -0.243 0.000 0.890 89 L HN 0.184 nan 8.230 nan 0.000 0.431 90 Q N -0.549 119.199 119.800 -0.088 0.000 2.079 90 Q HA -0.194 4.145 4.340 -0.002 0.000 0.200 90 Q C 2.293 178.295 176.000 0.004 0.000 0.974 90 Q CA 2.185 57.979 55.803 -0.015 0.000 0.840 90 Q CB -0.578 28.157 28.738 -0.005 0.000 0.898 90 Q HN 0.639 nan 8.270 nan 0.000 0.430 91 L N -0.367 120.843 121.223 -0.023 0.000 2.012 91 L HA -0.242 4.097 4.340 -0.002 0.000 0.210 91 L C 1.869 178.721 176.870 -0.031 0.000 1.073 91 L CA 2.007 56.837 54.840 -0.017 0.000 0.748 91 L CB -0.566 41.486 42.059 -0.011 0.000 0.891 91 L HN 0.284 nan 8.230 nan 0.000 0.431 92 T N -1.711 112.804 114.554 -0.065 0.000 2.708 92 T HA -0.252 4.098 4.350 -0.002 0.000 0.266 92 T C 1.826 176.517 174.700 -0.014 0.000 1.037 92 T CA 1.487 63.542 62.100 -0.075 0.000 1.146 92 T CB -0.466 68.300 68.868 -0.169 0.000 0.865 92 T HN 0.522 nan 8.240 nan 0.000 0.435 93 H N 1.355 120.399 119.070 -0.044 0.000 2.389 93 H HA 0.043 4.598 4.556 -0.002 0.000 0.299 93 H C 2.477 177.791 175.328 -0.023 0.000 1.081 93 H CA 1.241 57.309 56.048 0.034 0.000 1.345 93 H CB 0.143 29.976 29.762 0.119 0.000 1.393 93 H HN 0.260 nan 8.280 nan 0.000 0.520 94 R N 0.187 120.675 120.500 -0.019 0.000 2.066 94 R HA -0.098 4.241 4.340 -0.002 0.000 0.232 94 R C 2.612 178.845 176.300 -0.113 0.000 1.131 94 R CA 1.518 57.582 56.100 -0.061 0.000 0.955 94 R CB -0.266 30.032 30.300 -0.003 0.000 0.851 94 R HN 0.285 nan 8.270 nan 0.000 0.432 95 V N -2.142 117.713 119.914 -0.097 0.000 2.913 95 V HA 0.041 4.160 4.120 -0.002 0.000 0.260 95 V C 1.670 177.671 176.094 -0.155 0.000 1.098 95 V CA 1.911 64.147 62.300 -0.107 0.000 1.121 95 V CB -0.626 31.148 31.823 -0.081 0.000 0.714 95 V HN 0.337 nan 8.190 nan 0.000 0.487 96 G N 0.361 109.037 108.800 -0.206 0.000 3.042 96 G HA2 0.173 4.132 3.960 -0.002 0.000 0.212 96 G HA3 0.173 4.132 3.960 -0.002 0.000 0.212 96 G C 1.149 175.871 174.900 -0.296 0.000 1.166 96 G CA 0.738 45.681 45.100 -0.262 0.000 0.767 96 G HN 0.824 nan 8.290 nan 0.000 0.546 97 S N -1.136 114.396 115.700 -0.280 0.000 2.733 97 S HA 0.281 4.750 4.470 -0.002 0.000 0.247 97 S C 0.289 174.799 174.600 -0.150 0.000 1.043 97 S CA -0.441 57.611 58.200 -0.247 0.000 1.066 97 S CB 0.155 63.149 63.200 -0.343 0.000 1.045 97 S HN 0.526 nan 8.310 nan 0.000 0.586 98 Q N 0.189 119.908 119.800 -0.135 0.000 2.379 98 Q HA 0.728 5.067 4.340 -0.002 0.000 0.278 98 Q C -1.419 174.516 176.000 -0.109 0.000 1.068 98 Q CA -0.720 55.023 55.803 -0.101 0.000 0.816 98 Q CB 1.685 30.379 28.738 -0.074 0.000 1.387 98 Q HN 0.036 nan 8.270 nan 0.000 0.413 99 S N 1.724 117.364 115.700 -0.100 0.000 2.509 99 S HA 0.277 4.746 4.470 -0.002 0.000 0.297 99 S C 0.439 174.978 174.600 -0.103 0.000 1.118 99 S CA -0.743 57.388 58.200 -0.116 0.000 1.074 99 S CB 1.210 64.341 63.200 -0.114 0.000 1.038 99 S HN 0.739 nan 8.310 nan 0.000 0.498 100 L N 5.647 126.793 121.223 -0.128 0.000 2.187 100 L HA 0.075 4.415 4.340 -0.002 0.000 0.213 100 L C 2.367 179.187 176.870 -0.083 0.000 1.100 100 L CA 2.438 57.215 54.840 -0.105 0.000 0.765 100 L CB -1.017 40.953 42.059 -0.148 0.000 0.904 100 L HN 0.881 nan 8.230 nan 0.000 0.437 101 A N -1.064 121.695 122.820 -0.101 0.000 2.024 101 A HA -0.202 4.117 4.320 -0.002 0.000 0.220 101 A C 1.865 179.423 177.584 -0.044 0.000 1.164 101 A CA 1.956 53.953 52.037 -0.067 0.000 0.643 101 A CB -0.555 18.400 19.000 -0.075 0.000 0.806 101 A HN 0.566 nan 8.150 nan 0.000 0.451 102 D N -1.071 119.300 120.400 -0.048 0.000 2.346 102 D HA 0.075 4.714 4.640 -0.002 0.000 0.206 102 D C -0.348 175.936 176.300 -0.027 0.000 1.001 102 D CA 0.528 54.507 54.000 -0.035 0.000 0.871 102 D CB 0.396 41.172 40.800 -0.040 0.000 0.943 102 D HN 0.374 nan 8.370 nan 0.000 0.518 103 D N -0.643 119.741 120.400 -0.027 0.000 2.591 103 D HA 0.235 4.874 4.640 -0.002 0.000 0.222 103 D C 0.445 176.738 176.300 -0.012 0.000 1.360 103 D CA -0.454 53.536 54.000 -0.017 0.000 0.967 103 D CB 1.393 42.182 40.800 -0.018 0.000 1.456 103 D HN -0.123 nan 8.370 nan 0.000 0.588 104 A N 3.621 126.440 122.820 -0.001 0.000 2.076 104 A HA -0.156 4.163 4.320 -0.002 0.000 0.220 104 A C 1.307 178.898 177.584 0.012 0.000 1.160 104 A CA 1.166 53.210 52.037 0.012 0.000 0.653 104 A CB -0.404 18.606 19.000 0.018 0.000 0.801 104 A HN 0.663 nan 8.150 nan 0.000 0.455 105 N N -0.896 117.807 118.700 0.005 0.000 2.313 105 N HA 0.060 4.799 4.740 -0.002 0.000 0.207 105 N C 1.332 176.843 175.510 0.001 0.000 1.141 105 N CA 0.126 53.179 53.050 0.006 0.000 0.830 105 N CB 0.123 38.613 38.487 0.005 0.000 1.008 105 N HN 0.565 nan 8.380 nan 0.000 0.481 106 K N 1.475 121.871 120.400 -0.007 0.000 2.052 106 K HA -0.213 4.106 4.320 -0.002 0.000 0.215 106 K C 1.488 178.083 176.600 -0.009 0.000 1.053 106 K CA 1.345 57.621 56.287 -0.017 0.000 0.934 106 K CB -0.094 32.386 32.500 -0.035 0.000 0.717 106 K HN 0.239 nan 8.250 nan 0.000 0.450 107 L N 0.773 121.997 121.223 0.002 0.000 2.046 107 L HA -0.206 4.133 4.340 -0.002 0.000 0.208 107 L C 2.571 179.450 176.870 0.015 0.000 1.077 107 L CA 1.079 55.925 54.840 0.011 0.000 0.747 107 L CB -0.532 41.540 42.059 0.023 0.000 0.896 107 L HN 0.277 nan 8.230 nan 0.000 0.432 108 L N -0.058 121.174 121.223 0.015 0.000 2.012 108 L HA -0.249 4.090 4.340 -0.002 0.000 0.210 108 L C 2.433 179.309 176.870 0.011 0.000 1.073 108 L CA 1.294 56.144 54.840 0.015 0.000 0.748 108 L CB -0.696 41.371 42.059 0.013 0.000 0.891 108 L HN 0.390 nan 8.230 nan 0.000 0.431 109 N N -0.587 118.116 118.700 0.005 0.000 2.166 109 N HA -0.150 4.589 4.740 -0.002 0.000 0.186 109 N C 1.628 177.140 175.510 0.002 0.000 1.019 109 N CA 1.422 54.473 53.050 0.002 0.000 0.856 109 N CB -0.559 37.925 38.487 -0.004 0.000 0.993 109 N HN 0.363 nan 8.380 nan 0.000 0.426 110 C N -0.594 118.706 119.300 0.000 0.000 2.697 110 C HA 0.358 4.817 4.460 -0.002 0.000 0.267 110 C C 1.524 176.519 174.990 0.009 0.000 1.278 110 C CA 0.073 59.091 59.018 -0.001 0.000 1.708 110 C CB -1.013 26.720 27.740 -0.013 0.000 1.860 110 C HN 0.620 nan 8.230 nan 0.000 0.589 111 G N 1.046 109.856 108.800 0.016 0.000 2.160 111 G HA2 -0.206 3.753 3.960 -0.002 0.000 0.244 111 G HA3 -0.206 3.753 3.960 -0.002 0.000 0.244 111 G C -0.042 174.879 174.900 0.036 0.000 1.022 111 G CA 0.303 45.417 45.100 0.024 0.000 0.741 111 G HN 0.403 nan 8.290 nan 0.000 0.508 112 V N 0.669 120.606 119.914 0.037 0.000 2.432 112 V HA 0.445 4.564 4.120 -0.002 0.000 0.271 112 V C 0.616 176.753 176.094 0.072 0.000 1.046 112 V CA -0.203 62.130 62.300 0.056 0.000 0.945 112 V CB 1.667 33.517 31.823 0.045 0.000 0.992 112 V HN 0.461 nan 8.190 nan 0.000 0.471 113 E N 5.567 125.828 120.200 0.101 0.000 2.134 113 E HA 0.539 4.888 4.350 -0.002 0.000 0.278 113 E C -1.241 175.465 176.600 0.176 0.000 0.959 113 E CA -0.572 55.899 56.400 0.118 0.000 0.783 113 E CB 1.131 30.899 29.700 0.113 0.000 1.095 113 E HN 0.610 nan 8.360 nan 0.000 0.399 114 L N 4.972 126.288 121.223 0.154 0.000 2.334 114 L HA 0.610 4.949 4.340 -0.002 0.000 0.272 114 L C -0.320 176.691 176.870 0.235 0.000 1.020 114 L CA -1.002 53.934 54.840 0.160 0.000 0.812 114 L CB 0.812 42.914 42.059 0.073 0.000 1.264 114 L HN 0.567 nan 8.230 nan 0.000 0.439 115 F N -1.210 118.766 119.950 0.042 0.000 2.664 115 F HA 0.728 5.253 4.527 -0.002 0.000 0.317 115 F C -0.681 175.119 175.800 0.001 0.000 1.108 115 F CA -0.973 57.010 58.000 -0.029 0.000 0.957 115 F CB 1.269 40.194 39.000 -0.125 0.000 1.365 115 F HN 0.358 nan 8.300 nan 0.000 0.475 119 G N 0.093 108.830 108.800 -0.104 0.000 2.186 119 G HA2 -0.303 3.656 3.960 -0.002 0.000 0.266 119 G HA3 -0.303 3.656 3.960 -0.002 0.000 0.266 119 G C 0.199 175.017 174.900 -0.138 0.000 0.982 119 G CA 0.860 45.889 45.100 -0.118 0.000 0.670 119 G HN 0.935 nan 8.290 nan 0.000 0.533 120 H N 0.165 119.264 119.070 0.048 0.000 2.629 120 H HA 0.291 4.846 4.556 -0.001 0.000 0.357 120 H C -0.070 175.291 175.328 0.055 0.000 1.121 120 H CA 0.355 56.455 56.048 0.086 0.000 1.406 120 H CB 1.237 31.113 29.762 0.190 0.000 1.456 120 H HN 0.154 nan 8.280 nan 0.000 0.579 121 D N 3.315 123.804 120.400 0.148 0.000 2.896 121 D HA 0.231 4.870 4.640 -0.002 0.000 0.240 121 D C -0.709 175.625 176.300 0.056 0.000 1.193 121 D CA -0.112 53.932 54.000 0.072 0.000 0.983 121 D CB -0.909 39.912 40.800 0.035 0.000 1.074 121 D HN 0.293 nan 8.370 nan 0.000 0.496 122 L N 1.384 122.653 121.223 0.076 0.000 2.409 122 L HA 0.557 4.896 4.340 -0.002 0.000 0.262 122 L C -2.425 174.400 176.870 -0.075 0.000 0.992 122 L CA -2.078 52.735 54.840 -0.045 0.000 0.817 122 L CB 2.977 44.922 42.059 -0.191 0.000 1.350 122 L HN -0.021 nan 8.230 nan 0.000 0.411 123 P HA 0.371 nan 4.420 nan 0.000 0.296 123 P C -1.354 175.734 177.300 -0.353 0.000 1.306 123 P CA -0.281 62.731 63.100 -0.145 0.000 0.818 123 P CB 0.767 32.425 31.700 -0.070 0.000 0.969 124 F N 1.288 120.945 119.950 -0.488 0.000 2.480 124 F HA 0.313 4.839 4.527 -0.001 0.000 0.329 124 F C 0.435 176.012 175.800 -0.371 0.000 1.091 124 F CA -1.006 56.609 58.000 -0.642 0.000 0.972 124 F CB 1.720 39.712 39.000 -1.680 0.000 1.150 124 F HN -0.001 nan 8.300 nan 0.000 0.467 125 V N 3.383 123.477 119.914 0.301 0.000 2.408 125 V HA 0.488 4.607 4.120 -0.002 0.000 0.267 125 V C 0.420 176.969 176.094 0.758 0.000 1.047 125 V CA -1.016 61.531 62.300 0.411 0.000 0.937 125 V CB 0.588 32.580 31.823 0.281 0.000 0.999 125 V HN 0.895 nan 8.190 nan 0.000 0.472 126 A N 4.175 127.383 122.820 0.646 0.000 2.498 126 A HA 0.533 4.852 4.320 -0.002 0.000 0.239 126 A C 1.521 179.340 177.584 0.393 0.000 1.068 126 A CA 0.671 53.030 52.037 0.537 0.000 0.766 126 A CB -0.200 18.968 19.000 0.280 0.000 1.003 126 A HN 2.076 nan 8.150 nan 0.000 0.497 127 G N 0.382 109.406 108.800 0.373 0.000 2.213 127 G HA2 -0.249 3.711 3.960 -0.002 0.000 0.236 127 G HA3 -0.249 3.711 3.960 -0.002 0.000 0.236 127 G C 0.530 175.548 174.900 0.198 0.000 0.991 127 G CA 0.120 45.362 45.100 0.238 0.000 0.629 127 G HN 1.091 nan 8.290 nan 0.000 0.517 128 C N 1.392 120.823 119.300 0.217 0.000 2.639 128 C HA 0.557 5.016 4.460 -0.002 0.000 0.360 128 C C 2.464 177.277 174.990 -0.294 0.000 1.351 128 C CA 0.598 59.553 59.018 -0.106 0.000 2.408 128 C CB 1.247 28.778 27.740 -0.348 0.000 2.517 128 C HN 0.916 nan 8.230 nan 0.000 0.696 129 S N 0.158 115.705 115.700 -0.256 0.000 2.458 129 S HA 0.380 4.849 4.470 -0.002 0.000 0.223 129 S C 0.298 174.687 174.600 -0.352 0.000 1.019 129 S CA 0.575 58.711 58.200 -0.107 0.000 0.937 129 S CB -0.005 63.366 63.200 0.284 0.000 0.788 129 S HN 1.268 nan 8.310 nan 0.000 0.511 130 A N -0.032 122.381 122.820 -0.678 0.000 2.604 130 A HA 0.613 4.932 4.320 -0.002 0.000 0.295 130 A C -1.863 175.413 177.584 -0.513 0.000 1.067 130 A CA -0.879 50.886 52.037 -0.453 0.000 0.683 130 A CB 0.789 19.688 19.000 -0.168 0.000 1.281 130 A HN 0.433 nan 8.150 nan 0.000 0.407 131 W N 0.889 122.360 121.300 0.285 0.000 3.022 131 W HA 0.595 5.254 4.660 -0.001 0.000 0.335 131 W C -1.956 174.790 176.519 0.379 0.000 1.133 131 W CA -0.639 56.933 57.345 0.378 0.000 1.219 131 W CB 2.005 31.826 29.460 0.601 0.000 1.409 131 W HN 0.493 nan 8.180 nan 0.000 0.507 132 L N 2.352 123.839 121.223 0.439 0.000 2.372 132 L HA 0.541 4.880 4.340 -0.002 0.000 0.274 132 L C 0.309 177.274 176.870 0.159 0.000 0.988 132 L CA -0.444 54.535 54.840 0.231 0.000 0.833 132 L CB 1.414 43.522 42.059 0.083 0.000 1.236 132 L HN 0.425 nan 8.230 nan 0.000 0.410 133 A N 2.235 125.165 122.820 0.183 0.000 2.362 133 A HA 0.626 4.945 4.320 -0.002 0.000 0.276 133 A C -0.359 177.114 177.584 -0.185 0.000 1.153 133 A CA -0.199 51.811 52.037 -0.045 0.000 0.813 133 A CB 0.146 19.106 19.000 -0.068 0.000 1.081 133 A HN 0.774 nan 8.150 nan 0.000 0.507 134 C N 2.024 121.092 119.300 -0.386 0.000 2.498 134 C HA 0.647 5.106 4.460 -0.002 0.000 0.316 134 C C 0.170 174.863 174.990 -0.495 0.000 1.209 134 C CA -0.787 57.896 59.018 -0.558 0.000 1.518 134 C CB 1.359 28.391 27.740 -1.181 0.000 2.147 134 C HN 0.911 nan 8.230 nan 0.000 0.483 135 K N 2.577 122.820 120.400 -0.261 0.000 2.339 135 K HA 0.525 4.844 4.320 -0.002 0.000 0.264 135 K C -0.638 175.953 176.600 -0.015 0.000 0.986 135 K CA -0.551 55.679 56.287 -0.096 0.000 0.866 135 K CB 0.827 33.316 32.500 -0.017 0.000 1.103 135 K HN 0.673 nan 8.250 nan 0.000 0.441 136 L N 5.728 127.013 121.223 0.105 0.000 2.525 136 L HA 0.129 4.468 4.340 -0.002 0.000 0.278 136 L C -0.628 176.331 176.870 0.148 0.000 1.218 136 L CA 0.811 55.793 54.840 0.236 0.000 0.878 136 L CB 0.247 42.502 42.059 0.327 0.000 1.127 136 L HN 0.584 nan 8.230 nan 0.000 0.492 137 I N 7.461 128.117 120.570 0.143 0.000 2.307 137 I HA 0.269 4.438 4.170 -0.002 0.000 0.287 137 I C -2.011 174.159 176.117 0.087 0.000 1.054 137 I CA -1.848 59.507 61.300 0.092 0.000 1.218 137 I CB 0.766 38.809 38.000 0.071 0.000 1.398 137 I HN 0.540 nan 8.210 nan 0.000 0.475 138 P HA 0.056 nan 4.420 nan 0.000 0.267 138 P C -0.599 176.709 177.300 0.012 0.000 1.205 138 P CA 0.127 63.258 63.100 0.052 0.000 0.765 138 P CB 0.539 32.271 31.700 0.054 0.000 0.828 139 E N 4.859 125.040 120.200 -0.033 0.000 2.731 139 E HA 0.160 4.509 4.350 -0.002 0.000 0.248 139 E C -2.044 174.504 176.600 -0.086 0.000 1.084 139 E CA -1.619 54.753 56.400 -0.048 0.000 0.776 139 E CB 1.258 30.932 29.700 -0.044 0.000 1.404 139 E HN 0.241 nan 8.360 nan 0.000 0.395 140 P HA -0.186 nan 4.420 nan 0.000 0.215 140 P C 1.298 178.551 177.300 -0.079 0.000 1.157 140 P CA 1.306 64.366 63.100 -0.066 0.000 0.874 140 P CB 0.468 32.148 31.700 -0.033 0.000 0.790 141 N N -1.266 117.401 118.700 -0.055 0.000 2.142 141 N HA -0.136 4.603 4.740 -0.002 0.000 0.186 141 N C 1.562 177.039 175.510 -0.056 0.000 1.023 141 N CA 1.312 54.329 53.050 -0.055 0.000 0.852 141 N CB -0.621 37.853 38.487 -0.022 0.000 0.998 141 N HN -0.073 nan 8.380 nan 0.000 0.424 142 N N 0.466 119.159 118.700 -0.012 0.000 2.120 142 N HA -0.132 4.607 4.740 -0.002 0.000 0.188 142 N C 1.531 176.997 175.510 -0.074 0.000 1.024 142 N CA 1.021 54.109 53.050 0.064 0.000 0.852 142 N CB -0.303 38.193 38.487 0.015 0.000 1.003 142 N HN 0.516 nan 8.380 nan 0.000 0.424 143 Q N -0.263 119.384 119.800 -0.256 0.000 2.119 143 Q HA -0.047 4.292 4.340 -0.002 0.000 0.201 143 Q C 1.879 177.766 176.000 -0.189 0.000 0.972 143 Q CA 0.735 56.264 55.803 -0.456 0.000 0.847 143 Q CB -0.043 28.277 28.738 -0.696 0.000 0.903 143 Q HN 0.210 nan 8.270 nan 0.000 0.433 144 L N 0.377 121.519 121.223 -0.135 0.000 2.068 144 L HA -0.127 4.212 4.340 -0.002 0.000 0.204 144 L C 2.283 179.075 176.870 -0.130 0.000 1.076 144 L CA 1.828 56.611 54.840 -0.095 0.000 0.753 144 L CB -0.391 41.616 42.059 -0.086 0.000 0.910 144 L HN 0.123 nan 8.230 nan 0.000 0.439 145 Q N -1.945 117.717 119.800 -0.229 0.000 2.123 145 Q HA -0.162 4.177 4.340 -0.002 0.000 0.199 145 Q C 0.902 176.592 176.000 -0.518 0.000 0.966 145 Q CA 1.677 57.205 55.803 -0.458 0.000 0.845 145 Q CB 0.060 28.362 28.738 -0.728 0.000 0.907 145 Q HN 0.633 nan 8.270 nan 0.000 0.439 146 Y N -0.548 119.741 120.300 -0.019 0.000 2.527 146 Y HA 0.209 4.758 4.550 -0.002 0.000 0.247 146 Y C -0.473 175.453 175.900 0.043 0.000 1.138 146 Y CA -0.475 57.629 58.100 0.008 0.000 1.228 146 Y CB 0.966 39.420 38.460 -0.010 0.000 1.252 146 Y HN 0.053 nan 8.280 nan 0.000 0.531 147 D N 0.424 120.908 120.400 0.139 0.000 2.911 147 D HA -0.187 4.452 4.640 -0.002 0.000 0.227 147 D C -0.574 175.899 176.300 0.288 0.000 1.164 147 D CA 0.616 54.748 54.000 0.219 0.000 0.782 147 D CB -1.100 39.840 40.800 0.233 0.000 1.094 147 D HN 0.208 nan 8.370 nan 0.000 0.425 148 L N 0.348 121.634 121.223 0.104 0.000 2.287 148 L HA 0.538 4.877 4.340 -0.002 0.000 0.287 148 L C -0.963 175.860 176.870 -0.077 0.000 1.022 148 L CA -0.491 54.424 54.840 0.125 0.000 0.814 148 L CB 0.757 42.875 42.059 0.098 0.000 1.217 148 L HN -0.146 nan 8.230 nan 0.000 0.420 149 F N 5.531 125.516 119.950 0.059 0.000 2.495 149 F HA 0.586 5.112 4.527 -0.002 0.000 0.327 149 F C 0.032 175.892 175.800 0.100 0.000 1.103 149 F CA -0.502 57.536 58.000 0.062 0.000 0.949 149 F CB 1.565 40.566 39.000 0.000 0.000 1.142 149 F HN 0.243 nan 8.300 nan 0.000 0.457 150 I N 2.703 123.416 120.570 0.237 0.000 2.441 150 I HA 0.755 4.924 4.170 -0.002 0.000 0.295 150 I C -0.478 175.781 176.117 0.236 0.000 0.994 150 I CA -0.654 60.760 61.300 0.190 0.000 1.144 150 I CB 1.727 39.784 38.000 0.096 0.000 1.314 150 I HN 0.701 nan 8.210 nan 0.000 0.445 151 A N 5.038 127.983 122.820 0.208 0.000 2.498 151 A HA 0.632 4.951 4.320 -0.002 0.000 0.298 151 A C -1.030 176.580 177.584 0.042 0.000 1.075 151 A CA -0.696 51.422 52.037 0.135 0.000 0.714 151 A CB 1.248 20.302 19.000 0.091 0.000 1.299 151 A HN 0.704 nan 8.150 nan 0.000 0.407 152 E N 0.568 120.770 120.200 0.004 0.000 2.289 152 E HA 0.398 4.747 4.350 -0.002 0.000 0.278 152 E C -0.844 175.724 176.600 -0.055 0.000 1.032 152 E CA -0.491 55.903 56.400 -0.010 0.000 0.854 152 E CB 1.590 31.289 29.700 -0.001 0.000 1.046 152 E HN 0.316 nan 8.360 nan 0.000 0.409 153 V N 5.189 125.079 119.914 -0.040 0.000 2.408 153 V HA 0.057 4.176 4.120 -0.002 0.000 0.267 153 V C 1.037 177.102 176.094 -0.050 0.000 1.047 153 V CA 0.063 62.325 62.300 -0.062 0.000 0.937 153 V CB 0.376 32.175 31.823 -0.040 0.000 0.999 153 V HN 0.657 nan 8.190 nan 0.000 0.472 154 I N 1.920 122.460 120.570 -0.050 0.000 3.968 154 I HA 0.651 4.820 4.170 -0.002 0.000 0.328 154 I C 0.741 176.844 176.117 -0.024 0.000 1.290 154 I CA 0.197 61.495 61.300 -0.003 0.000 1.163 154 I CB 0.561 38.599 38.000 0.064 0.000 1.024 154 I HN 0.600 nan 8.210 nan 0.000 0.413 155 G N 1.036 109.745 108.800 -0.153 0.000 2.702 155 G HA2 0.727 4.686 3.960 -0.002 0.000 0.296 155 G HA3 0.727 4.686 3.960 -0.002 0.000 0.296 155 G C -1.924 172.479 174.900 -0.828 0.000 1.463 155 G CA -0.144 44.656 45.100 -0.499 0.000 0.890 155 G HN 0.394 nan 8.290 nan 0.000 0.534 156 A N 0.967 123.023 122.820 -1.274 0.000 2.520 156 A HA 0.924 5.243 4.320 -0.002 0.000 0.298 156 A C -1.561 175.493 177.584 -0.884 0.000 1.051 156 A CA -0.693 50.894 52.037 -0.750 0.000 0.690 156 A CB 1.439 20.234 19.000 -0.342 0.000 1.281 156 A HN 0.819 nan 8.150 nan 0.000 0.402 157 W N 0.057 121.459 121.300 0.170 0.000 3.118 157 W HA 0.727 5.386 4.660 -0.001 0.000 0.328 157 W C -0.202 176.498 176.519 0.302 0.000 1.239 157 W CA -0.346 57.125 57.345 0.210 0.000 1.176 157 W CB 2.407 31.988 29.460 0.202 0.000 1.433 157 W HN 1.332 nan 8.180 nan 0.000 0.562 158 A N 1.074 124.181 122.820 0.480 0.000 2.612 158 A HA 0.406 4.726 4.320 -0.002 0.000 0.293 158 A C -1.430 176.359 177.584 0.343 0.000 1.075 158 A CA -0.594 51.638 52.037 0.325 0.000 0.680 158 A CB 1.768 20.731 19.000 -0.063 0.000 1.279 158 A HN 0.469 nan 8.150 nan 0.000 0.411 159 D N 1.483 122.052 120.400 0.283 0.000 2.382 159 D HA 0.199 4.838 4.640 -0.002 0.000 0.259 159 D C 1.660 178.043 176.300 0.138 0.000 1.224 159 D CA 0.861 54.996 54.000 0.224 0.000 0.894 159 D CB 1.026 41.948 40.800 0.204 0.000 1.127 159 D HN 0.611 nan 8.370 nan 0.000 0.487 160 T N 0.934 115.546 114.554 0.097 0.000 3.007 160 T HA -0.204 4.145 4.350 -0.002 0.000 0.270 160 T C 1.544 176.257 174.700 0.023 0.000 1.107 160 T CA 1.050 63.168 62.100 0.031 0.000 1.118 160 T CB -0.119 68.743 68.868 -0.011 0.000 0.889 160 T HN 0.528 nan 8.240 nan 0.000 0.506 161 Q N 0.415 120.248 119.800 0.055 0.000 2.224 161 Q HA -0.032 4.307 4.340 -0.002 0.000 0.203 161 Q C 1.838 177.890 176.000 0.087 0.000 0.970 161 Q CA 1.128 56.963 55.803 0.054 0.000 0.865 161 Q CB 0.022 28.802 28.738 0.070 0.000 0.922 161 Q HN 0.602 nan 8.270 nan 0.000 0.445 162 V N -1.011 118.976 119.914 0.122 0.000 3.048 162 V HA 0.180 4.299 4.120 -0.002 0.000 0.241 162 V C 0.144 176.316 176.094 0.129 0.000 1.129 162 V CA 0.385 62.785 62.300 0.166 0.000 1.128 162 V CB 0.328 32.319 31.823 0.279 0.000 0.849 162 V HN 0.227 nan 8.190 nan 0.000 0.475 163 F N 2.773 122.623 119.950 -0.167 0.000 2.585 163 F HA 0.669 5.195 4.527 -0.002 0.000 0.319 163 F C -0.885 174.778 175.800 -0.228 0.000 1.165 163 F CA -0.920 56.831 58.000 -0.415 0.000 0.949 163 F CB 1.423 39.809 39.000 -1.024 0.000 1.218 163 F HN 0.326 nan 8.300 nan 0.000 0.453 164 N N 2.139 120.554 118.700 -0.476 0.000 2.484 164 N HA 0.304 5.043 4.740 -0.002 0.000 0.269 164 N C -1.239 174.019 175.510 -0.420 0.000 1.237 164 N CA -0.850 51.955 53.050 -0.407 0.000 0.838 164 N CB 0.920 39.211 38.487 -0.326 0.000 1.593 164 N HN 0.588 nan 8.380 nan 0.000 0.485 165 H N 0.353 119.334 119.070 -0.149 0.000 2.655 165 H HA -0.163 4.392 4.556 -0.002 0.000 0.313 165 H C 1.258 176.487 175.328 -0.164 0.000 1.141 165 H CA 1.560 57.554 56.048 -0.089 0.000 1.138 165 H CB -1.561 28.192 29.762 -0.014 0.000 1.446 165 H HN 1.443 nan 8.280 nan 0.000 0.415 166 G N -0.299 108.289 108.800 -0.354 0.000 2.162 166 G HA2 -0.286 3.673 3.960 -0.002 0.000 0.260 166 G HA3 -0.286 3.673 3.960 -0.002 0.000 0.260 166 G C -0.088 174.142 174.900 -1.116 0.000 0.976 166 G CA 0.663 45.451 45.100 -0.520 0.000 0.655 166 G HN 0.805 nan 8.290 nan 0.000 0.533 167 H N -1.932 116.440 119.070 -1.164 0.000 2.851 167 H HA 0.439 4.994 4.556 -0.002 0.000 0.372 167 H C -0.449 174.121 175.328 -1.263 0.000 1.158 167 H CA -1.080 54.404 56.048 -0.939 0.000 1.159 167 H CB 0.953 30.392 29.762 -0.539 0.000 1.757 167 H HN 0.215 nan 8.280 nan 0.000 0.546 168 W N 1.564 122.549 121.300 -0.525 0.000 2.150 168 W HA 0.166 4.825 4.660 -0.001 0.000 0.341 168 W C 0.820 176.894 176.519 -0.741 0.000 1.276 168 W CA 0.021 57.069 57.345 -0.494 0.000 1.238 168 W CB 0.549 29.719 29.460 -0.484 0.000 1.128 168 W HN 0.506 nan 8.180 nan 0.000 0.581 169 H N 3.664 122.687 119.070 -0.077 0.000 2.779 169 H HA 0.113 4.668 4.556 -0.002 0.000 0.230 169 H C 0.719 176.060 175.328 0.021 0.000 1.365 169 H CA -0.411 55.621 56.048 -0.026 0.000 1.086 169 H CB -0.302 29.437 29.762 -0.038 0.000 2.038 169 H HN 0.410 nan 8.280 nan 0.000 0.558 170 F N 0.978 121.055 119.950 0.212 0.000 2.202 170 F HA -0.169 4.357 4.527 -0.001 0.000 0.301 170 F C 1.913 177.772 175.800 0.097 0.000 1.082 170 F CA 1.011 59.092 58.000 0.135 0.000 1.313 170 F CB -0.018 39.006 39.000 0.040 0.000 1.024 170 F HN 0.184 nan 8.300 nan 0.000 0.495 171 D N -0.471 120.084 120.400 0.258 0.000 2.133 171 D HA -0.164 4.475 4.640 -0.002 0.000 0.195 171 D C 2.363 178.739 176.300 0.126 0.000 0.997 171 D CA 2.255 56.346 54.000 0.150 0.000 0.840 171 D CB -0.743 40.119 40.800 0.103 0.000 0.947 171 D HN 0.360 nan 8.370 nan 0.000 0.452 172 T N -2.549 112.089 114.554 0.140 0.000 3.037 172 T HA 0.463 4.812 4.350 -0.002 0.000 0.251 172 T C 0.918 175.677 174.700 0.100 0.000 1.079 172 T CA 0.110 62.269 62.100 0.098 0.000 1.067 172 T CB 0.130 69.038 68.868 0.066 0.000 0.948 172 T HN 0.117 nan 8.240 nan 0.000 0.496 173 A N 2.677 125.582 122.820 0.142 0.000 2.313 173 A HA 0.615 4.934 4.320 -0.002 0.000 0.261 173 A C -2.384 175.281 177.584 0.133 0.000 1.090 173 A CA -1.564 50.557 52.037 0.139 0.000 0.807 173 A CB -0.383 18.729 19.000 0.188 0.000 1.055 173 A HN 0.239 nan 8.150 nan 0.000 0.492 174 P HA 0.130 nan 4.420 nan 0.000 0.265 174 P C 0.722 178.092 177.300 0.116 0.000 1.187 174 P CA 0.810 63.968 63.100 0.098 0.000 0.766 174 P CB 0.624 32.374 31.700 0.084 0.000 0.820 175 A N 3.680 126.553 122.820 0.089 0.000 1.978 175 A HA -0.224 4.095 4.320 -0.002 0.000 0.220 175 A C 1.592 179.222 177.584 0.076 0.000 1.170 175 A CA 2.115 54.200 52.037 0.081 0.000 0.636 175 A CB -1.199 17.833 19.000 0.054 0.000 0.810 175 A HN 0.661 nan 8.150 nan 0.000 0.448 176 D N -0.962 119.479 120.400 0.069 0.000 2.378 176 D HA -0.066 4.573 4.640 -0.002 0.000 0.227 176 D C 1.132 177.482 176.300 0.082 0.000 1.012 176 D CA 0.622 54.656 54.000 0.057 0.000 0.905 176 D CB -0.121 40.703 40.800 0.041 0.000 0.895 176 D HN 0.240 nan 8.370 nan 0.000 0.532 177 K N 0.231 120.711 120.400 0.134 0.000 2.393 177 K HA 0.135 4.454 4.320 -0.002 0.000 0.193 177 K C 0.618 177.381 176.600 0.272 0.000 1.026 177 K CA -0.203 56.202 56.287 0.198 0.000 1.064 177 K CB 0.408 33.049 32.500 0.235 0.000 0.833 177 K HN 0.209 nan 8.250 nan 0.000 0.521 178 R N 1.862 122.465 120.500 0.171 0.000 2.698 178 R HA -0.002 4.337 4.340 -0.002 0.000 0.266 178 R C 0.572 176.831 176.300 -0.069 0.000 1.026 178 R CA 0.229 56.304 56.100 -0.041 0.000 1.102 178 R CB 0.291 30.518 30.300 -0.122 0.000 0.978 178 R HN 0.097 nan 8.270 nan 0.000 0.436 179 S N 2.491 118.044 115.700 -0.244 0.000 2.603 179 S HA 0.304 4.773 4.470 -0.002 0.000 0.268 179 S C 0.126 174.725 174.600 -0.002 0.000 1.317 179 S CA -0.799 57.352 58.200 -0.082 0.000 1.012 179 S CB 0.745 63.931 63.200 -0.023 0.000 0.926 179 S HN 0.376 nan 8.310 nan 0.000 0.539 180 L N 1.980 123.158 121.223 -0.075 0.000 2.325 180 L HA 0.476 4.815 4.340 -0.002 0.000 0.278 180 L C -0.115 176.715 176.870 -0.068 0.000 1.023 180 L CA -0.564 54.300 54.840 0.039 0.000 0.811 180 L CB 1.201 43.200 42.059 -0.101 0.000 1.249 180 L HN 0.743 nan 8.230 nan 0.000 0.431 181 H N 2.709 121.957 119.070 0.296 0.000 2.991 181 H HA 0.149 4.704 4.556 -0.002 0.000 0.304 181 H C -1.235 174.301 175.328 0.346 0.000 1.040 181 H CA -0.605 55.603 56.048 0.266 0.000 1.410 181 H CB 1.428 31.290 29.762 0.167 0.000 1.529 181 H HN 0.425 nan 8.280 nan 0.000 0.509 182 Y N 3.604 123.999 120.300 0.158 0.000 2.411 182 Y HA -0.027 4.522 4.550 -0.001 0.000 0.333 182 Y C 0.304 176.127 175.900 -0.127 0.000 1.186 182 Y CA 0.006 57.957 58.100 -0.247 0.000 1.381 182 Y CB 0.513 38.746 38.460 -0.379 0.000 1.273 182 Y HN 0.505 nan 8.280 nan 0.000 0.546 183 I N 2.761 122.897 120.570 -0.724 0.000 3.523 183 I HA 0.436 4.605 4.170 -0.002 0.000 0.244 183 I C 0.396 175.882 176.117 -1.052 0.000 1.110 183 I CA 0.734 61.673 61.300 -0.602 0.000 1.517 183 I CB -0.911 36.925 38.000 -0.272 0.000 1.505 183 I HN 0.598 nan 8.210 nan 0.000 0.460 184 A N -0.929 121.201 122.820 -1.150 0.000 2.586 184 A HA 0.590 4.909 4.320 -0.002 0.000 0.291 184 A C 0.250 177.594 177.584 -0.399 0.000 1.062 184 A CA 0.091 51.668 52.037 -0.766 0.000 0.666 184 A CB 0.538 19.338 19.000 -0.334 0.000 1.281 184 A HN 0.812 nan 8.150 nan 0.000 0.421 185 G N 0.440 109.194 108.800 -0.077 0.000 2.591 185 G HA2 0.106 4.065 3.960 -0.002 0.000 0.298 185 G HA3 0.106 4.065 3.960 -0.002 0.000 0.298 185 G C 1.210 176.227 174.900 0.194 0.000 1.195 185 G CA 1.174 46.314 45.100 0.066 0.000 0.989 185 G HN 2.374 nan 8.290 nan 0.000 0.551 186 G N -0.078 108.724 108.800 0.003 0.000 3.337 186 G HA2 0.437 4.396 3.960 -0.002 0.000 0.246 186 G HA3 0.437 4.396 3.960 -0.002 0.000 0.246 186 G C 0.553 175.484 174.900 0.050 0.000 1.131 186 G CA 1.089 46.100 45.100 -0.148 0.000 0.773 186 G HN 0.631 nan 8.290 nan 0.000 0.544 187 Q N 0.554 120.309 119.800 -0.074 0.000 2.278 187 Q HA 0.540 4.879 4.340 -0.002 0.000 0.257 187 Q C -1.513 174.323 176.000 -0.273 0.000 0.928 187 Q CA -0.364 55.364 55.803 -0.124 0.000 0.932 187 Q CB 1.006 29.613 28.738 -0.217 0.000 1.221 187 Q HN 0.113 nan 8.270 nan 0.000 0.434 188 F N 2.207 122.080 119.950 -0.127 0.000 2.603 188 F HA 0.455 4.981 4.527 -0.001 0.000 0.317 188 F C -0.923 174.720 175.800 -0.263 0.000 1.066 188 F CA -0.783 57.182 58.000 -0.058 0.000 0.941 188 F CB 1.313 40.357 39.000 0.074 0.000 1.291 188 F HN 0.376 nan 8.300 nan 0.000 0.472 189 Y N 0.830 121.298 120.300 0.280 0.000 2.377 189 Y HA 0.673 5.222 4.550 -0.002 0.000 0.339 189 Y C 0.300 176.306 175.900 0.177 0.000 1.011 189 Y CA -1.251 56.944 58.100 0.158 0.000 1.093 189 Y CB 1.454 39.954 38.460 0.067 0.000 1.201 189 Y HN 0.715 nan 8.280 nan 0.000 0.455 190 A N 2.988 125.953 122.820 0.242 0.000 2.351 190 A HA 0.434 4.753 4.320 -0.002 0.000 0.257 190 A C -0.292 177.295 177.584 0.005 0.000 1.087 190 A CA -0.448 51.662 52.037 0.121 0.000 0.798 190 A CB 0.199 19.220 19.000 0.035 0.000 1.033 190 A HN 0.709 nan 8.150 nan 0.000 0.488 191 I N 1.012 121.495 120.570 -0.144 0.000 2.892 191 I HA 0.399 4.568 4.170 -0.002 0.000 0.287 191 I C 1.007 176.981 176.117 -0.238 0.000 1.205 191 I CA 1.206 62.298 61.300 -0.346 0.000 1.409 191 I CB 0.895 38.551 38.000 -0.573 0.000 1.367 191 I HN 0.709 nan 8.210 nan 0.000 0.597 192 G N 4.563 113.266 108.800 -0.163 0.000 3.175 192 G HA2 0.263 4.222 3.960 -0.002 0.000 0.153 192 G HA3 0.263 4.222 3.960 -0.002 0.000 0.153 192 G C -0.674 174.220 174.900 -0.010 0.000 1.216 192 G CA -0.456 44.607 45.100 -0.060 0.000 0.943 192 G HN 0.649 nan 8.290 nan 0.000 0.611 193 E N 0.234 120.455 120.200 0.036 0.000 2.392 193 E HA 0.307 4.656 4.350 -0.002 0.000 0.264 193 E C -0.135 176.458 176.600 -0.012 0.000 1.024 193 E CA -0.126 56.267 56.400 -0.012 0.000 0.903 193 E CB 0.600 30.278 29.700 -0.037 0.000 0.963 193 E HN 0.209 nan 8.360 nan 0.000 0.432 194 S N 3.151 118.785 115.700 -0.111 0.000 2.545 194 S HA 0.360 4.829 4.470 -0.002 0.000 0.275 194 S C -1.137 173.256 174.600 -0.344 0.000 1.299 194 S CA -0.426 57.729 58.200 -0.075 0.000 1.048 194 S CB 0.105 63.284 63.200 -0.036 0.000 0.938 194 S HN 0.392 nan 8.310 nan 0.000 0.496 195 F N 3.008 122.976 119.950 0.029 0.000 2.565 195 F HA 0.457 4.983 4.527 -0.002 0.000 0.313 195 F C 0.220 176.037 175.800 0.029 0.000 1.091 195 F CA -0.880 57.134 58.000 0.023 0.000 0.915 195 F CB 2.106 41.116 39.000 0.016 0.000 1.208 195 F HN 0.560 nan 8.300 nan 0.000 0.453 196 N N 1.093 119.906 118.700 0.187 0.000 2.346 196 N HA 0.695 5.434 4.740 -0.002 0.000 0.289 196 N C -1.035 174.545 175.510 0.118 0.000 1.027 196 N CA -0.424 52.699 53.050 0.122 0.000 0.864 196 N CB 1.462 39.987 38.487 0.063 0.000 1.370 196 N HN 0.782 nan 8.380 nan 0.000 0.481 197 A N 2.267 125.146 122.820 0.098 0.000 2.425 197 A HA 0.181 4.500 4.320 -0.002 0.000 0.242 197 A C -0.011 177.607 177.584 0.056 0.000 1.077 197 A CA -0.181 51.899 52.037 0.073 0.000 0.781 197 A CB 0.143 19.179 19.000 0.060 0.000 1.020 197 A HN 0.742 nan 8.150 nan 0.000 0.494 198 D N 0.000 120.427 120.400 0.046 0.000 6.856 198 D HA 0.000 4.639 4.640 -0.002 0.000 0.175 198 D CA 0.000 54.021 54.000 0.035 0.000 0.868 198 D CB 0.000 40.817 40.800 0.029 0.000 0.688 198 D HN 0.000 nan 8.370 nan 0.000 0.683