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 2aun_1_A DATA FIRST_RESID 5 DATA SEQUENCE PSSDQTWQPI DGRVALIAPA SAIATEVLEA TLRQLEVHGV DYHLGRHVEA DATA SEQUENCE RYRYLAGTVE QRLEDLHNAF DMPDITAVWC LRGGYGCGQL LPGLDWGRLE DATA SEQUENCE AASPRPLIGF SDISVLLSAF HRHGLPAIHG PVATGLGLXX XXXXXXXQER DATA SEQUENCE LASLASVSRL LAGIDHELPV QHLGGHKQRV EGALIGGNLT ALACMAGTLG DATA SEQUENCE GLHAPAGSIL VLEDVGEPYY RLERSLWQLL ESIDARQLGA ICLGSFTDCP DATA SEQUENCE RKEVAHSLER IFGEYAAAIE VPLYHHLPSG AGAQNRAWPY GKTAVLEGNR DATA SEQUENCE LRW 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 5 P HA 0.000 nan 4.420 nan 0.000 0.216 5 P C 0.000 177.316 177.300 0.027 0.000 1.155 5 P CA 0.000 63.112 63.100 0.020 0.000 0.800 5 P CB 0.000 31.708 31.700 0.014 0.000 0.726 6 S N -1.054 114.664 115.700 0.030 0.000 2.618 6 S HA 0.783 5.256 4.470 0.005 0.000 0.277 6 S C -0.389 174.234 174.600 0.038 0.000 1.138 6 S CA -0.778 57.445 58.200 0.039 0.000 0.844 6 S CB 1.721 64.952 63.200 0.052 0.000 1.127 6 S HN 0.592 nan 8.310 nan 0.000 0.474 7 S N 0.250 115.978 115.700 0.046 0.000 2.568 7 S HA 0.116 4.589 4.470 0.005 0.000 0.282 7 S C 0.960 175.589 174.600 0.049 0.000 1.338 7 S CA 0.341 58.568 58.200 0.046 0.000 1.045 7 S CB -0.047 63.186 63.200 0.055 0.000 0.873 7 S HN 0.819 nan 8.310 nan 0.000 0.516 8 D N 2.785 123.207 120.400 0.038 0.000 2.309 8 D HA -0.136 4.507 4.640 0.005 0.000 0.212 8 D C 1.296 177.626 176.300 0.050 0.000 0.968 8 D CA 1.135 55.153 54.000 0.030 0.000 0.882 8 D CB -0.312 40.499 40.800 0.017 0.000 0.918 8 D HN 0.593 nan 8.370 nan 0.000 0.503 9 Q N -0.397 119.453 119.800 0.083 0.000 2.451 9 Q HA 0.159 4.502 4.340 0.005 0.000 0.206 9 Q C -0.019 176.119 176.000 0.230 0.000 0.947 9 Q CA 0.481 56.369 55.803 0.141 0.000 0.937 9 Q CB 0.306 29.123 28.738 0.132 0.000 1.025 9 Q HN 0.151 nan 8.270 nan 0.000 0.511 10 T N 1.262 115.926 114.554 0.184 0.000 2.729 10 T HA 0.141 4.494 4.350 0.005 0.000 0.296 10 T C -0.624 174.243 174.700 0.279 0.000 0.928 10 T CA -0.537 61.704 62.100 0.235 0.000 1.045 10 T CB 0.167 69.123 68.868 0.147 0.000 0.902 10 T HN 0.149 nan 8.240 nan 0.000 0.500 11 W N 2.515 123.844 121.300 0.047 0.000 2.126 11 W HA 0.305 4.968 4.660 0.004 0.000 0.346 11 W C 0.712 177.253 176.519 0.036 0.000 1.279 11 W CA -0.671 56.680 57.345 0.010 0.000 1.259 11 W CB 0.295 29.734 29.460 -0.034 0.000 1.133 11 W HN 0.373 nan 8.180 nan 0.000 0.592 12 Q N 1.964 121.892 119.800 0.215 0.000 2.235 12 Q HA 0.358 4.701 4.340 0.005 0.000 0.256 12 Q C -2.024 174.095 176.000 0.198 0.000 0.951 12 Q CA -2.143 53.753 55.803 0.156 0.000 0.890 12 Q CB 0.437 29.214 28.738 0.065 0.000 1.279 12 Q HN 0.048 nan 8.270 nan 0.000 0.444 13 P HA 0.086 nan 4.420 nan 0.000 0.267 13 P C -0.513 176.866 177.300 0.133 0.000 1.200 13 P CA 0.403 63.597 63.100 0.156 0.000 0.772 13 P CB 0.402 32.167 31.700 0.107 0.000 0.855 14 I N 2.326 122.988 120.570 0.153 0.000 2.355 14 I HA 0.238 4.411 4.170 0.005 0.000 0.288 14 I C 0.406 176.580 176.117 0.096 0.000 0.999 14 I CA -0.598 60.771 61.300 0.115 0.000 1.163 14 I CB 1.184 39.274 38.000 0.151 0.000 1.316 14 I HN 0.188 nan 8.210 nan 0.000 0.454 15 D N 4.062 124.501 120.400 0.064 0.000 2.329 15 D HA 0.583 5.226 4.640 0.005 0.000 0.246 15 D C 0.640 176.967 176.300 0.044 0.000 1.111 15 D CA 0.961 54.991 54.000 0.051 0.000 0.941 15 D CB 1.465 42.288 40.800 0.038 0.000 1.169 15 D HN 0.780 nan 8.370 nan 0.000 0.441 16 G N 1.230 110.051 108.800 0.034 0.000 2.562 16 G HA2 -0.248 3.715 3.960 0.005 0.000 0.250 16 G HA3 -0.248 3.715 3.960 0.005 0.000 0.250 16 G C -0.339 174.584 174.900 0.038 0.000 1.269 16 G CA -0.049 45.066 45.100 0.025 0.000 0.919 16 G HN 0.691 nan 8.290 nan 0.000 0.574 17 R N -1.143 119.377 120.500 0.034 0.000 2.599 17 R HA 0.603 4.946 4.340 0.005 0.000 0.295 17 R C -0.598 175.750 176.300 0.082 0.000 0.963 17 R CA -0.720 55.413 56.100 0.055 0.000 0.883 17 R CB 1.889 32.206 30.300 0.028 0.000 1.171 17 R HN 0.570 nan 8.270 nan 0.000 0.450 18 V N 3.853 123.858 119.914 0.152 0.000 2.364 18 V HA 0.392 4.515 4.120 0.005 0.000 0.272 18 V C 0.230 176.447 176.094 0.206 0.000 1.036 18 V CA -0.709 61.704 62.300 0.188 0.000 0.880 18 V CB 1.184 33.185 31.823 0.296 0.000 0.991 18 V HN 0.916 nan 8.190 nan 0.000 0.460 19 A N 6.993 129.898 122.820 0.142 0.000 2.404 19 A HA 0.622 4.945 4.320 0.005 0.000 0.273 19 A C -0.307 177.376 177.584 0.165 0.000 1.144 19 A CA -0.203 51.930 52.037 0.160 0.000 0.806 19 A CB -0.099 18.942 19.000 0.068 0.000 1.080 19 A HN 0.827 nan 8.150 nan 0.000 0.509 20 L N 4.430 125.744 121.223 0.153 0.000 2.272 20 L HA 0.622 4.965 4.340 0.005 0.000 0.289 20 L C -0.001 176.902 176.870 0.054 0.000 1.032 20 L CA -0.286 54.596 54.840 0.070 0.000 0.810 20 L CB 0.786 42.833 42.059 -0.020 0.000 1.205 20 L HN 0.770 nan 8.230 nan 0.000 0.422 21 I N 0.237 120.832 120.570 0.041 0.000 3.042 21 I HA 0.910 5.083 4.170 0.005 0.000 0.310 21 I C -0.595 175.521 176.117 -0.002 0.000 1.117 21 I CA -0.931 60.388 61.300 0.032 0.000 1.003 21 I CB 2.495 40.528 38.000 0.054 0.000 1.228 21 I HN 0.500 nan 8.210 nan 0.000 0.443 22 A N 3.660 126.476 122.820 -0.008 0.000 2.893 22 A HA 0.632 4.955 4.320 0.005 0.000 0.333 22 A C -2.254 175.308 177.584 -0.037 0.000 1.152 22 A CA -1.149 50.871 52.037 -0.027 0.000 0.782 22 A CB -0.040 18.947 19.000 -0.022 0.000 1.108 22 A HN 0.673 nan 8.150 nan 0.000 0.469 23 P HA 0.206 nan 4.420 nan 0.000 0.255 23 P C 0.729 177.965 177.300 -0.106 0.000 1.248 23 P CA 1.175 64.227 63.100 -0.080 0.000 0.807 23 P CB 0.837 32.484 31.700 -0.088 0.000 1.150 24 A N -0.343 122.418 122.820 -0.098 0.000 2.751 24 A HA 0.543 4.866 4.320 0.005 0.000 0.201 24 A C 0.446 177.991 177.584 -0.066 0.000 1.619 24 A CA 0.062 52.024 52.037 -0.125 0.000 1.607 24 A CB -0.420 18.503 19.000 -0.128 0.000 1.580 24 A HN -0.010 nan 8.150 nan 0.000 0.499 25 S N 0.115 115.796 115.700 -0.032 0.000 2.617 25 S HA 0.575 5.048 4.470 0.005 0.000 0.269 25 S C 0.437 175.048 174.600 0.018 0.000 1.292 25 S CA -0.038 58.180 58.200 0.030 0.000 1.010 25 S CB 1.152 64.373 63.200 0.034 0.000 0.944 25 S HN 1.027 nan 8.310 nan 0.000 0.536 26 A N 1.987 124.835 122.820 0.047 0.000 2.406 26 A HA 0.493 4.816 4.320 0.005 0.000 0.243 26 A C -0.198 177.391 177.584 0.008 0.000 1.082 26 A CA -0.215 51.838 52.037 0.027 0.000 0.786 26 A CB -0.056 18.968 19.000 0.040 0.000 1.029 26 A HN 0.616 nan 8.150 nan 0.000 0.495 27 I N 0.755 121.322 120.570 -0.005 0.000 2.404 27 I HA 0.451 4.624 4.170 0.005 0.000 0.293 27 I C 0.754 176.859 176.117 -0.020 0.000 0.992 27 I CA -0.487 60.800 61.300 -0.023 0.000 1.149 27 I CB 0.767 38.743 38.000 -0.039 0.000 1.315 27 I HN 0.714 nan 8.210 nan 0.000 0.446 28 A N 4.420 127.227 122.820 -0.022 0.000 2.388 28 A HA 0.397 4.720 4.320 0.005 0.000 0.257 28 A C 1.235 178.801 177.584 -0.029 0.000 1.095 28 A CA -0.089 51.936 52.037 -0.020 0.000 0.791 28 A CB 0.192 19.182 19.000 -0.017 0.000 1.029 28 A HN 0.844 nan 8.150 nan 0.000 0.489 29 T N 1.057 115.595 114.554 -0.025 0.000 2.777 29 T HA -0.126 4.227 4.350 0.005 0.000 0.266 29 T C 1.793 176.471 174.700 -0.037 0.000 1.040 29 T CA 2.030 64.111 62.100 -0.031 0.000 1.141 29 T CB -0.140 68.714 68.868 -0.023 0.000 0.868 29 T HN 0.817 nan 8.240 nan 0.000 0.444 30 E N 0.787 120.969 120.200 -0.030 0.000 2.106 30 E HA -0.069 4.284 4.350 0.005 0.000 0.192 30 E C 2.078 178.654 176.600 -0.040 0.000 0.984 30 E CA 0.674 57.056 56.400 -0.031 0.000 0.806 30 E CB -0.436 29.251 29.700 -0.022 0.000 0.750 30 E HN 0.249 nan 8.360 nan 0.000 0.458 31 V N 0.681 120.570 119.914 -0.041 0.000 2.358 31 V HA -0.201 3.922 4.120 0.005 0.000 0.246 31 V C 2.335 178.384 176.094 -0.076 0.000 1.047 31 V CA 1.490 63.760 62.300 -0.050 0.000 1.035 31 V CB -0.560 31.238 31.823 -0.043 0.000 0.658 31 V HN 0.317 nan 8.190 nan 0.000 0.452 32 L N 0.287 121.462 121.223 -0.081 0.000 2.042 32 L HA -0.150 4.193 4.340 0.005 0.000 0.210 32 L C 2.489 179.287 176.870 -0.121 0.000 1.076 32 L CA 1.967 56.739 54.840 -0.112 0.000 0.749 32 L CB -0.826 41.173 42.059 -0.099 0.000 0.893 32 L HN 0.283 nan 8.230 nan 0.000 0.432 33 E N -0.096 120.052 120.200 -0.087 0.000 2.072 33 E HA -0.155 4.198 4.350 0.005 0.000 0.191 33 E C 2.210 178.761 176.600 -0.081 0.000 0.985 33 E CA 1.339 57.692 56.400 -0.078 0.000 0.801 33 E CB -0.519 29.151 29.700 -0.050 0.000 0.750 33 E HN 0.617 nan 8.360 nan 0.000 0.452 34 A N 0.848 123.626 122.820 -0.070 0.000 1.972 34 A HA -0.151 4.172 4.320 0.005 0.000 0.219 34 A C 2.437 179.972 177.584 -0.081 0.000 1.169 34 A CA 1.951 53.951 52.037 -0.061 0.000 0.635 34 A CB -0.821 18.152 19.000 -0.045 0.000 0.810 34 A HN 0.220 nan 8.150 nan 0.000 0.446 35 T N 0.605 115.089 114.554 -0.117 0.000 2.708 35 T HA -0.106 4.247 4.350 0.005 0.000 0.266 35 T C 1.789 176.371 174.700 -0.197 0.000 1.037 35 T CA 1.522 63.524 62.100 -0.163 0.000 1.146 35 T CB -0.392 68.344 68.868 -0.220 0.000 0.865 35 T HN 0.393 nan 8.240 nan 0.000 0.435 36 L N 1.037 122.114 121.223 -0.244 0.000 2.131 36 L HA -0.113 4.230 4.340 0.005 0.000 0.210 36 L C 2.797 179.599 176.870 -0.114 0.000 1.092 36 L CA 1.521 56.167 54.840 -0.324 0.000 0.759 36 L CB -0.585 41.271 42.059 -0.338 0.000 0.903 36 L HN 0.353 nan 8.230 nan 0.000 0.435 37 R N -0.411 120.044 120.500 -0.074 0.000 2.090 37 R HA -0.136 4.207 4.340 0.005 0.000 0.228 37 R C 2.139 178.412 176.300 -0.044 0.000 1.110 37 R CA 0.885 56.963 56.100 -0.036 0.000 0.973 37 R CB -0.350 29.926 30.300 -0.039 0.000 0.869 37 R HN 0.209 nan 8.270 nan 0.000 0.440 38 Q N 1.049 120.820 119.800 -0.048 0.000 2.119 38 Q HA -0.025 4.318 4.340 0.005 0.000 0.201 38 Q C 2.301 178.302 176.000 0.001 0.000 0.972 38 Q CA 1.363 57.148 55.803 -0.030 0.000 0.847 38 Q CB -0.222 28.527 28.738 0.017 0.000 0.903 38 Q HN 0.439 nan 8.270 nan 0.000 0.433 39 L N 0.491 121.723 121.223 0.014 0.000 2.042 39 L HA -0.212 4.131 4.340 0.005 0.000 0.210 39 L C 2.272 179.216 176.870 0.123 0.000 1.076 39 L CA 1.280 56.182 54.840 0.104 0.000 0.749 39 L CB -0.320 41.807 42.059 0.113 0.000 0.893 39 L HN 0.265 nan 8.230 nan 0.000 0.432 40 E N -0.575 119.686 120.200 0.102 0.000 2.106 40 E HA -0.175 4.178 4.350 0.005 0.000 0.192 40 E C 2.291 178.870 176.600 -0.036 0.000 0.984 40 E CA 0.997 57.443 56.400 0.076 0.000 0.806 40 E CB 0.011 29.763 29.700 0.086 0.000 0.750 40 E HN 0.226 nan 8.360 nan 0.000 0.458 41 V N 0.674 120.514 119.914 -0.123 0.000 2.392 41 V HA -0.251 3.872 4.120 0.005 0.000 0.249 41 V C 1.281 177.131 176.094 -0.405 0.000 1.059 41 V CA 1.961 64.095 62.300 -0.276 0.000 1.051 41 V CB -0.481 31.115 31.823 -0.377 0.000 0.658 41 V HN 0.317 nan 8.190 nan 0.000 0.455 42 H N -0.611 118.308 119.070 -0.251 0.000 2.526 42 H HA 0.369 4.928 4.556 0.005 0.000 0.274 42 H C 1.608 176.889 175.328 -0.078 0.000 0.999 42 H CA 0.535 56.407 56.048 -0.294 0.000 1.157 42 H CB 0.071 29.405 29.762 -0.712 0.000 1.407 42 H HN 0.471 nan 8.280 nan 0.000 0.568 43 G N 0.817 109.639 108.800 0.037 0.000 2.221 43 G HA2 -0.273 3.690 3.960 0.005 0.000 0.265 43 G HA3 -0.273 3.690 3.960 0.005 0.000 0.265 43 G C -0.200 174.769 174.900 0.116 0.000 1.041 43 G CA 0.348 45.485 45.100 0.061 0.000 0.807 43 G HN 0.244 nan 8.290 nan 0.000 0.502 44 V N 0.797 120.814 119.914 0.172 0.000 2.383 44 V HA 0.403 4.526 4.120 0.005 0.000 0.275 44 V C 0.327 176.539 176.094 0.198 0.000 1.036 44 V CA -0.716 61.721 62.300 0.229 0.000 0.889 44 V CB 1.691 33.724 31.823 0.349 0.000 0.985 44 V HN 0.391 nan 8.190 nan 0.000 0.459 45 D N 4.697 125.162 120.400 0.109 0.000 2.312 45 D HA 0.323 4.966 4.640 0.005 0.000 0.252 45 D C -0.648 175.693 176.300 0.067 0.000 1.150 45 D CA 0.133 54.123 54.000 -0.018 0.000 0.870 45 D CB 0.577 41.365 40.800 -0.021 0.000 1.153 45 D HN 0.503 nan 8.370 nan 0.000 0.457 46 Y N 0.904 121.252 120.300 0.080 0.000 2.602 46 Y HA 0.555 5.109 4.550 0.005 0.000 0.342 46 Y C -0.901 175.065 175.900 0.110 0.000 1.029 46 Y CA -1.214 56.941 58.100 0.093 0.000 1.080 46 Y CB 1.240 39.739 38.460 0.065 0.000 1.284 46 Y HN 0.377 nan 8.280 nan 0.000 0.485 47 H N 2.835 122.050 119.070 0.241 0.000 2.744 47 H HA 0.461 5.020 4.556 0.005 0.000 0.339 47 H C -1.868 173.561 175.328 0.168 0.000 1.004 47 H CA -0.760 55.381 56.048 0.154 0.000 1.257 47 H CB 1.495 31.293 29.762 0.060 0.000 1.552 47 H HN 0.864 nan 8.280 nan 0.000 0.522 48 L N 4.205 125.277 121.223 -0.251 0.000 2.305 48 L HA 0.283 4.626 4.340 0.005 0.000 0.281 48 L C 1.351 178.010 176.870 -0.351 0.000 1.085 48 L CA -0.585 54.132 54.840 -0.204 0.000 0.813 48 L CB 1.141 43.119 42.059 -0.134 0.000 1.157 48 L HN 0.724 nan 8.230 nan 0.000 0.436 49 G N 1.833 110.583 108.800 -0.083 0.000 2.414 49 G HA2 -0.019 3.944 3.960 0.005 0.000 0.236 49 G HA3 -0.019 3.944 3.960 0.005 0.000 0.236 49 G C 0.804 175.649 174.900 -0.093 0.000 1.293 49 G CA -0.258 44.839 45.100 -0.006 0.000 0.869 49 G HN 0.825 nan 8.290 nan 0.000 0.556 50 R N 0.253 120.674 120.500 -0.131 0.000 2.127 50 R HA -0.127 4.216 4.340 0.005 0.000 0.238 50 R C 1.114 177.209 176.300 -0.342 0.000 1.134 50 R CA 1.547 57.476 56.100 -0.284 0.000 0.975 50 R CB -0.064 29.983 30.300 -0.420 0.000 0.865 50 R HN 0.819 nan 8.270 nan 0.000 0.447 51 H N -1.455 117.609 119.070 -0.010 0.000 2.505 51 H HA 0.058 4.617 4.556 0.005 0.000 0.286 51 H C 1.465 176.779 175.328 -0.023 0.000 1.072 51 H CA 0.084 56.122 56.048 -0.017 0.000 1.141 51 H CB 0.911 30.661 29.762 -0.019 0.000 1.550 51 H HN 0.067 nan 8.280 nan 0.000 0.547 52 V N -1.433 118.509 119.914 0.046 0.000 2.867 52 V HA -0.139 3.984 4.120 0.005 0.000 0.260 52 V C 1.216 177.313 176.094 0.006 0.000 1.099 52 V CA 1.566 63.874 62.300 0.014 0.000 1.122 52 V CB -0.043 31.764 31.823 -0.026 0.000 0.708 52 V HN 0.391 nan 8.190 nan 0.000 0.490 53 E N 0.958 121.165 120.200 0.012 0.000 2.476 53 E HA 0.472 4.825 4.350 0.005 0.000 0.196 53 E C 1.060 177.676 176.600 0.028 0.000 1.029 53 E CA 0.281 56.685 56.400 0.007 0.000 0.896 53 E CB 0.521 30.217 29.700 -0.006 0.000 1.012 53 E HN 0.751 nan 8.360 nan 0.000 0.475 54 A N 1.636 124.488 122.820 0.053 0.000 2.445 54 A HA 0.326 4.649 4.320 0.005 0.000 0.242 54 A C 0.026 177.635 177.584 0.043 0.000 1.075 54 A CA 0.157 52.228 52.037 0.056 0.000 0.777 54 A CB 0.310 19.346 19.000 0.060 0.000 1.013 54 A HN 0.087 nan 8.150 nan 0.000 0.493 55 R N -0.190 120.340 120.500 0.051 0.000 2.575 55 R HA 0.513 4.856 4.340 0.005 0.000 0.293 55 R C -1.846 174.517 176.300 0.104 0.000 0.983 55 R CA -0.307 55.822 56.100 0.049 0.000 0.887 55 R CB 1.744 32.055 30.300 0.019 0.000 1.184 55 R HN 0.687 nan 8.270 nan 0.000 0.445 56 Y N 4.439 124.693 120.300 -0.077 0.000 2.317 56 Y HA 0.224 4.777 4.550 0.005 0.000 0.329 56 Y C 0.164 175.955 175.900 -0.182 0.000 1.101 56 Y CA -0.724 57.312 58.100 -0.108 0.000 1.228 56 Y CB 0.415 38.816 38.460 -0.098 0.000 1.123 56 Y HN 0.813 nan 8.280 nan 0.000 0.457 57 R N 1.397 121.597 120.500 -0.500 0.000 3.657 57 R HA -0.407 3.936 4.340 0.005 0.000 0.533 57 R C 0.007 176.109 176.300 -0.329 0.000 0.241 57 R CA 2.310 58.099 56.100 -0.519 0.000 1.659 57 R CB -1.657 28.138 30.300 -0.841 0.000 0.920 57 R HN 0.677 nan 8.270 nan 0.000 0.599 58 Y N 0.617 120.914 120.300 -0.006 0.000 2.583 58 Y HA 0.463 5.016 4.550 0.005 0.000 0.293 58 Y C 1.131 177.052 175.900 0.036 0.000 1.157 58 Y CA -0.343 57.770 58.100 0.022 0.000 1.315 58 Y CB -0.262 38.223 38.460 0.042 0.000 1.021 58 Y HN 0.182 nan 8.280 nan 0.000 0.536 59 L N 1.059 122.371 121.223 0.149 0.000 2.418 59 L HA 0.472 4.815 4.340 0.005 0.000 0.265 59 L C 0.838 177.751 176.870 0.073 0.000 1.143 59 L CA -0.737 54.182 54.840 0.132 0.000 0.809 59 L CB 0.798 42.926 42.059 0.114 0.000 1.124 59 L HN 0.167 nan 8.230 nan 0.000 0.456 60 A N 2.657 125.498 122.820 0.036 0.000 3.048 60 A HA 0.525 4.848 4.320 0.005 0.000 0.264 60 A C 0.840 178.428 177.584 0.007 0.000 1.796 60 A CA 0.478 52.527 52.037 0.020 0.000 1.445 60 A CB -1.465 17.536 19.000 0.001 0.000 1.074 60 A HN 1.005 nan 8.150 nan 0.000 0.621 61 G N 0.269 109.087 108.800 0.031 0.000 2.757 61 G HA2 0.103 4.066 3.960 0.005 0.000 0.638 61 G HA3 0.103 4.066 3.960 0.005 0.000 0.638 61 G C 0.110 174.955 174.900 -0.092 0.000 1.344 61 G CA -0.239 44.846 45.100 -0.025 0.000 0.855 61 G HN 1.791 nan 8.290 nan 0.000 0.537 62 T N -2.030 112.362 114.554 -0.269 0.000 2.813 62 T HA 0.466 4.819 4.350 0.005 0.000 0.297 62 T C 1.839 176.400 174.700 -0.230 0.000 1.036 62 T CA 0.379 62.260 62.100 -0.365 0.000 1.044 62 T CB 1.349 69.940 68.868 -0.462 0.000 0.993 62 T HN 1.472 nan 8.240 nan 0.000 0.535 63 V N 1.030 120.828 119.914 -0.193 0.000 2.324 63 V HA -0.198 3.925 4.120 0.005 0.000 0.250 63 V C 2.829 178.828 176.094 -0.159 0.000 1.060 63 V CA 2.483 64.694 62.300 -0.149 0.000 1.042 63 V CB -1.078 30.678 31.823 -0.112 0.000 0.650 63 V HN 1.078 nan 8.190 nan 0.000 0.450 64 E N -0.370 119.727 120.200 -0.172 0.000 2.077 64 E HA -0.274 4.079 4.350 0.005 0.000 0.193 64 E C 2.287 178.777 176.600 -0.184 0.000 0.989 64 E CA 1.509 57.819 56.400 -0.150 0.000 0.800 64 E CB -0.094 29.524 29.700 -0.137 0.000 0.746 64 E HN 0.702 nan 8.360 nan 0.000 0.452 65 Q N -0.065 119.557 119.800 -0.298 0.000 2.084 65 Q HA -0.152 4.191 4.340 0.005 0.000 0.202 65 Q C 2.352 178.226 176.000 -0.209 0.000 0.978 65 Q CA 1.451 56.952 55.803 -0.505 0.000 0.844 65 Q CB -0.067 28.234 28.738 -0.728 0.000 0.898 65 Q HN 0.195 nan 8.270 nan 0.000 0.426 66 R N 0.162 120.567 120.500 -0.157 0.000 2.090 66 R HA -0.041 4.302 4.340 0.005 0.000 0.228 66 R C 2.279 178.512 176.300 -0.111 0.000 1.110 66 R CA 0.775 56.821 56.100 -0.090 0.000 0.973 66 R CB -0.160 30.077 30.300 -0.105 0.000 0.869 66 R HN 0.233 nan 8.270 nan 0.000 0.440 67 L N 0.534 121.659 121.223 -0.163 0.000 2.093 67 L HA -0.176 4.167 4.340 0.005 0.000 0.208 67 L C 2.569 179.320 176.870 -0.199 0.000 1.085 67 L CA 1.275 55.948 54.840 -0.278 0.000 0.755 67 L CB -0.346 41.560 42.059 -0.254 0.000 0.904 67 L HN 0.296 nan 8.230 nan 0.000 0.435 68 E N 0.290 120.477 120.200 -0.020 0.000 2.051 68 E HA -0.260 4.093 4.350 0.005 0.000 0.192 68 E C 1.565 178.237 176.600 0.120 0.000 0.991 68 E CA 1.701 58.163 56.400 0.104 0.000 0.799 68 E CB 0.131 29.933 29.700 0.171 0.000 0.748 68 E HN 0.416 nan 8.360 nan 0.000 0.449 69 D N 0.327 120.802 120.400 0.125 0.000 2.144 69 D HA -0.142 4.501 4.640 0.005 0.000 0.200 69 D C 1.882 178.241 176.300 0.098 0.000 0.978 69 D CA 0.562 54.635 54.000 0.121 0.000 0.833 69 D CB -0.191 40.679 40.800 0.118 0.000 0.961 69 D HN 0.184 nan 8.370 nan 0.000 0.470 70 L N 0.159 121.396 121.223 0.024 0.000 2.027 70 L HA -0.095 4.248 4.340 0.005 0.000 0.206 70 L C 1.894 178.868 176.870 0.173 0.000 1.074 70 L CA 1.902 56.775 54.840 0.054 0.000 0.745 70 L CB -0.757 41.239 42.059 -0.106 0.000 0.898 70 L HN 0.122 nan 8.230 nan 0.000 0.433 71 H N -0.801 118.319 119.070 0.083 0.000 2.352 71 H HA -0.174 4.385 4.556 0.005 0.000 0.299 71 H C 2.097 177.504 175.328 0.133 0.000 1.097 71 H CA 1.428 57.520 56.048 0.074 0.000 1.311 71 H CB -0.078 29.681 29.762 -0.005 0.000 1.377 71 H HN 0.502 nan 8.280 nan 0.000 0.504 72 N N 1.028 119.859 118.700 0.219 0.000 2.223 72 N HA -0.146 4.597 4.740 0.005 0.000 0.185 72 N C 1.983 177.541 175.510 0.080 0.000 1.016 72 N CA 0.930 54.057 53.050 0.127 0.000 0.863 72 N CB -0.032 38.518 38.487 0.104 0.000 0.983 72 N HN 0.352 nan 8.380 nan 0.000 0.429 73 A N -0.171 122.720 122.820 0.118 0.000 2.019 73 A HA -0.063 4.260 4.320 0.005 0.000 0.219 73 A C 1.579 179.040 177.584 -0.205 0.000 1.164 73 A CA 0.859 52.886 52.037 -0.016 0.000 0.644 73 A CB -0.645 18.371 19.000 0.027 0.000 0.805 73 A HN 0.384 nan 8.150 nan 0.000 0.449 74 F N -0.478 119.503 119.950 0.051 0.000 2.698 74 F HA 0.057 4.587 4.527 0.005 0.000 0.295 74 F C 1.605 177.415 175.800 0.016 0.000 1.124 74 F CA 0.466 58.493 58.000 0.044 0.000 1.426 74 F CB 0.242 39.277 39.000 0.058 0.000 1.120 74 F HN 0.134 nan 8.300 nan 0.000 0.583 75 D N 0.105 120.581 120.400 0.126 0.000 2.234 75 D HA -0.008 4.635 4.640 0.005 0.000 0.205 75 D C 0.895 177.191 176.300 -0.006 0.000 0.962 75 D CA 0.823 54.854 54.000 0.051 0.000 0.855 75 D CB -0.058 40.766 40.800 0.040 0.000 0.951 75 D HN 0.189 nan 8.370 nan 0.000 0.500 76 M N 1.560 121.128 119.600 -0.054 0.000 2.184 76 M HA 0.099 4.582 4.480 0.005 0.000 0.351 76 M C -1.515 174.739 176.300 -0.077 0.000 1.395 76 M CA -1.445 53.798 55.300 -0.095 0.000 1.117 76 M CB 1.314 33.804 32.600 -0.184 0.000 1.708 76 M HN -0.245 nan 8.290 nan 0.000 0.468 77 P HA -0.141 nan 4.420 nan 0.000 0.220 77 P C 0.353 177.628 177.300 -0.041 0.000 1.148 77 P CA 1.148 64.226 63.100 -0.037 0.000 0.803 77 P CB -0.072 31.615 31.700 -0.023 0.000 0.782 78 D N -1.586 118.783 120.400 -0.051 0.000 2.328 78 D HA -0.011 4.632 4.640 0.005 0.000 0.221 78 D C 0.389 176.664 176.300 -0.042 0.000 1.072 78 D CA -0.066 53.911 54.000 -0.039 0.000 0.850 78 D CB -0.413 40.369 40.800 -0.031 0.000 0.922 78 D HN 0.064 nan 8.370 nan 0.000 0.516 79 I N 2.172 122.700 120.570 -0.069 0.000 2.416 79 I HA 0.072 4.245 4.170 0.005 0.000 0.288 79 I C 1.446 177.522 176.117 -0.068 0.000 1.051 79 I CA 0.188 61.444 61.300 -0.074 0.000 1.375 79 I CB 1.189 39.108 38.000 -0.136 0.000 1.407 79 I HN 0.020 nan 8.210 nan 0.000 0.516 80 T N 1.850 116.384 114.554 -0.034 0.000 3.010 80 T HA 0.568 4.921 4.350 0.005 0.000 0.257 80 T C 0.401 175.083 174.700 -0.029 0.000 1.020 80 T CA -0.085 62.001 62.100 -0.025 0.000 0.938 80 T CB 0.530 69.397 68.868 -0.001 0.000 1.049 80 T HN 0.658 nan 8.240 nan 0.000 0.522 81 A N 0.440 123.243 122.820 -0.028 0.000 2.604 81 A HA 0.687 5.010 4.320 0.005 0.000 0.295 81 A C -1.545 176.033 177.584 -0.010 0.000 1.067 81 A CA -0.730 51.288 52.037 -0.032 0.000 0.683 81 A CB 1.722 20.697 19.000 -0.041 0.000 1.281 81 A HN 0.258 nan 8.150 nan 0.000 0.407 82 V N 1.739 121.647 119.914 -0.010 0.000 2.325 82 V HA 0.365 4.488 4.120 0.005 0.000 0.280 82 V C -1.198 174.961 176.094 0.109 0.000 1.016 82 V CA -0.357 61.964 62.300 0.035 0.000 0.818 82 V CB 1.064 32.887 31.823 -0.000 0.000 1.019 82 V HN 0.794 nan 8.190 nan 0.000 0.434 83 W N 5.987 127.266 121.300 -0.035 0.000 2.291 83 W HA 0.502 5.165 4.660 0.005 0.000 0.312 83 W C -0.032 176.459 176.519 -0.047 0.000 1.061 83 W CA -1.560 55.757 57.345 -0.046 0.000 1.296 83 W CB 1.199 30.644 29.460 -0.025 0.000 1.223 83 W HN 0.494 nan 8.180 nan 0.000 0.421 84 C N 6.658 126.128 119.300 0.284 0.000 2.637 84 C HA 0.064 4.527 4.460 0.005 0.000 0.418 84 C C 2.174 177.173 174.990 0.016 0.000 1.319 84 C CA -0.255 58.818 59.018 0.091 0.000 1.949 84 C CB -0.217 27.535 27.740 0.021 0.000 2.639 84 C HN 0.724 nan 8.230 nan 0.000 0.594 85 L N 1.680 122.866 121.223 -0.062 0.000 2.131 85 L HA 0.068 4.411 4.340 0.005 0.000 0.206 85 L C 1.374 178.185 176.870 -0.098 0.000 1.087 85 L CA 1.355 56.115 54.840 -0.133 0.000 0.767 85 L CB -0.225 41.762 42.059 -0.120 0.000 0.917 85 L HN 0.693 nan 8.230 nan 0.000 0.441 86 R N -1.778 118.681 120.500 -0.068 0.000 2.643 86 R HA 0.395 4.738 4.340 0.005 0.000 0.269 86 R C -0.194 176.050 176.300 -0.093 0.000 1.037 86 R CA -0.030 56.029 56.100 -0.069 0.000 0.894 86 R CB 1.470 31.735 30.300 -0.059 0.000 1.238 86 R HN -0.022 nan 8.270 nan 0.000 0.459 87 G N 0.465 109.180 108.800 -0.142 0.000 3.348 87 G HA2 0.496 4.459 3.960 0.005 0.000 0.180 87 G HA3 0.496 4.459 3.960 0.005 0.000 0.180 87 G C 0.631 175.456 174.900 -0.124 0.000 1.915 87 G CA 0.413 45.404 45.100 -0.181 0.000 0.937 87 G HN 1.056 nan 8.290 nan 0.000 0.564 88 G N -0.954 107.768 108.800 -0.129 0.000 3.675 88 G HA2 -0.059 3.904 3.960 0.005 0.000 0.275 88 G HA3 -0.059 3.904 3.960 0.005 0.000 0.275 88 G C -0.102 174.814 174.900 0.028 0.000 1.648 88 G CA 0.995 46.062 45.100 -0.056 0.000 1.093 88 G HN 1.781 nan 8.290 nan 0.000 0.617 89 Y N 0.801 121.051 120.300 -0.084 0.000 2.482 89 Y HA 0.552 5.105 4.550 0.005 0.000 0.334 89 Y C 0.593 176.490 175.900 -0.006 0.000 1.091 89 Y CA 0.753 58.815 58.100 -0.063 0.000 1.027 89 Y CB 1.373 39.770 38.460 -0.107 0.000 1.306 89 Y HN 2.054 nan 8.280 nan 0.000 0.446 90 G N 1.579 109.821 108.800 -0.931 0.000 2.672 90 G HA2 -0.249 3.714 3.960 0.005 0.000 0.197 90 G HA3 -0.249 3.714 3.960 0.005 0.000 0.197 90 G C 1.065 175.717 174.900 -0.414 0.000 0.995 90 G CA 0.225 44.777 45.100 -0.913 0.000 0.754 90 G HN 1.438 nan 8.290 nan 0.000 0.505 91 C N 1.418 120.563 119.300 -0.259 0.000 2.448 91 C HA 0.441 4.904 4.460 0.005 0.000 0.280 91 C C 2.893 177.820 174.990 -0.104 0.000 1.398 91 C CA 1.451 60.375 59.018 -0.157 0.000 1.774 91 C CB -1.215 26.449 27.740 -0.126 0.000 1.888 91 C HN 0.857 nan 8.230 nan 0.000 0.519 92 G N 0.227 108.980 108.800 -0.078 0.000 2.448 92 G HA2 -0.157 3.806 3.960 0.005 0.000 0.219 92 G HA3 -0.157 3.806 3.960 0.005 0.000 0.219 92 G C 1.713 176.607 174.900 -0.009 0.000 1.127 92 G CA 0.702 45.800 45.100 -0.003 0.000 0.766 92 G HN 0.768 nan 8.290 nan 0.000 0.552 93 Q N -0.335 119.429 119.800 -0.061 0.000 2.291 93 Q HA 0.053 4.396 4.340 0.005 0.000 0.206 93 Q C 2.296 178.265 176.000 -0.052 0.000 0.976 93 Q CA 0.551 56.328 55.803 -0.042 0.000 0.875 93 Q CB -0.183 28.510 28.738 -0.075 0.000 0.927 93 Q HN 0.489 nan 8.270 nan 0.000 0.450 94 L N -0.076 121.101 121.223 -0.077 0.000 2.492 94 L HA -0.051 4.292 4.340 0.005 0.000 0.223 94 L C 1.956 178.769 176.870 -0.094 0.000 1.132 94 L CA 0.209 54.984 54.840 -0.108 0.000 0.850 94 L CB -0.268 41.702 42.059 -0.149 0.000 0.966 94 L HN 0.248 nan 8.230 nan 0.000 0.454 95 L N 0.357 121.567 121.223 -0.021 0.000 2.046 95 L HA -0.136 4.207 4.340 0.005 0.000 0.208 95 L C 0.034 176.933 176.870 0.047 0.000 1.077 95 L CA 1.397 56.264 54.840 0.045 0.000 0.747 95 L CB -1.815 40.329 42.059 0.141 0.000 0.896 95 L HN 0.231 nan 8.230 nan 0.000 0.432 96 P HA -0.148 nan 4.420 nan 0.000 0.218 96 P C 1.255 178.560 177.300 0.009 0.000 1.148 96 P CA 1.644 64.768 63.100 0.040 0.000 0.822 96 P CB -0.093 31.625 31.700 0.030 0.000 0.784 97 G N -1.835 106.944 108.800 -0.036 0.000 3.126 97 G HA2 0.103 4.066 3.960 0.005 0.000 0.224 97 G HA3 0.103 4.066 3.960 0.005 0.000 0.224 97 G C 0.132 174.987 174.900 -0.075 0.000 1.142 97 G CA -0.088 44.986 45.100 -0.042 0.000 0.759 97 G HN 0.145 nan 8.290 nan 0.000 0.550 98 L N 1.637 122.738 121.223 -0.204 0.000 2.455 98 L HA 0.300 4.643 4.340 0.005 0.000 0.272 98 L C -0.558 176.057 176.870 -0.425 0.000 1.174 98 L CA -0.716 53.881 54.840 -0.405 0.000 0.869 98 L CB 1.062 42.620 42.059 -0.835 0.000 1.130 98 L HN -0.086 nan 8.230 nan 0.000 0.474 99 D N 4.007 124.317 120.400 -0.151 0.000 2.468 99 D HA 0.021 4.664 4.640 0.005 0.000 0.218 99 D C 0.562 176.658 176.300 -0.340 0.000 1.155 99 D CA -0.093 53.756 54.000 -0.251 0.000 0.924 99 D CB 0.145 40.731 40.800 -0.356 0.000 1.029 99 D HN 0.554 nan 8.370 nan 0.000 0.515 100 W N 2.557 123.743 121.300 -0.189 0.000 2.363 100 W HA -0.022 4.640 4.660 0.005 0.000 0.296 100 W C 2.433 178.829 176.519 -0.204 0.000 1.212 100 W CA 0.661 57.830 57.345 -0.294 0.000 1.260 100 W CB -0.143 29.102 29.460 -0.358 0.000 1.131 100 W HN 0.519 nan 8.180 nan 0.000 0.530 101 G N 0.385 109.228 108.800 0.071 0.000 2.440 101 G HA2 -0.317 3.646 3.960 0.005 0.000 0.218 101 G HA3 -0.317 3.646 3.960 0.005 0.000 0.218 101 G C 1.480 176.366 174.900 -0.024 0.000 1.154 101 G CA 1.227 46.341 45.100 0.023 0.000 0.767 101 G HN 0.229 nan 8.290 nan 0.000 0.552 102 R N -0.666 119.784 120.500 -0.083 0.000 2.075 102 R HA 0.024 4.367 4.340 0.005 0.000 0.232 102 R C 2.442 178.709 176.300 -0.054 0.000 1.126 102 R CA 0.895 56.943 56.100 -0.088 0.000 0.963 102 R CB -0.294 29.894 30.300 -0.186 0.000 0.858 102 R HN 0.302 nan 8.270 nan 0.000 0.435 103 L N 1.234 122.351 121.223 -0.177 0.000 2.056 103 L HA -0.117 4.226 4.340 0.005 0.000 0.207 103 L C 2.046 178.882 176.870 -0.057 0.000 1.078 103 L CA 1.805 56.448 54.840 -0.329 0.000 0.749 103 L CB -0.559 41.053 42.059 -0.745 0.000 0.901 103 L HN 0.223 nan 8.230 nan 0.000 0.433 104 E N -0.865 119.318 120.200 -0.029 0.000 2.150 104 E HA -0.144 4.209 4.350 0.005 0.000 0.193 104 E C 2.201 178.835 176.600 0.057 0.000 0.985 104 E CA 0.886 57.304 56.400 0.030 0.000 0.814 104 E CB -0.205 29.517 29.700 0.037 0.000 0.752 104 E HN 0.490 nan 8.360 nan 0.000 0.466 105 A N 1.552 124.402 122.820 0.049 0.000 2.015 105 A HA 0.080 4.403 4.320 0.005 0.000 0.219 105 A C 1.417 179.047 177.584 0.076 0.000 1.163 105 A CA 0.870 52.938 52.037 0.051 0.000 0.646 105 A CB -0.240 18.779 19.000 0.032 0.000 0.806 105 A HN 0.238 nan 8.150 nan 0.000 0.448 106 A N 0.450 123.347 122.820 0.129 0.000 2.332 106 A HA 0.521 4.844 4.320 0.005 0.000 0.258 106 A C 0.891 178.547 177.584 0.119 0.000 1.087 106 A CA 0.197 52.320 52.037 0.144 0.000 0.802 106 A CB -0.055 19.100 19.000 0.258 0.000 1.042 106 A HN 0.986 nan 8.150 nan 0.000 0.489 107 S N 1.326 117.070 115.700 0.073 0.000 2.576 107 S HA 0.356 4.829 4.470 0.005 0.000 0.272 107 S C -2.607 172.036 174.600 0.070 0.000 1.352 107 S CA -0.862 57.372 58.200 0.058 0.000 1.021 107 S CB -0.335 62.883 63.200 0.030 0.000 0.887 107 S HN 0.487 nan 8.310 nan 0.000 0.542 108 P HA 0.168 nan 4.420 nan 0.000 0.264 108 P C -0.578 176.756 177.300 0.056 0.000 1.193 108 P CA 0.041 63.194 63.100 0.087 0.000 0.763 108 P CB 0.116 31.859 31.700 0.071 0.000 0.810 109 R N 2.244 122.791 120.500 0.078 0.000 2.921 109 R HA 0.393 4.736 4.340 0.005 0.000 0.269 109 R C -3.234 173.112 176.300 0.076 0.000 1.696 109 R CA -1.976 54.128 56.100 0.007 0.000 1.161 109 R CB 0.378 30.591 30.300 -0.145 0.000 1.337 109 R HN 0.163 nan 8.270 nan 0.000 0.496 110 P HA -0.078 nan 4.420 nan 0.000 0.264 110 P C -0.524 176.783 177.300 0.011 0.000 1.183 110 P CA -0.310 62.823 63.100 0.055 0.000 0.763 110 P CB 0.535 32.216 31.700 -0.033 0.000 0.807 111 L N 5.297 126.525 121.223 0.007 0.000 2.305 111 L HA 0.399 4.742 4.340 0.005 0.000 0.281 111 L C -0.648 176.093 176.870 -0.214 0.000 1.085 111 L CA 0.144 54.894 54.840 -0.149 0.000 0.813 111 L CB 0.021 41.772 42.059 -0.513 0.000 1.157 111 L HN 0.233 nan 8.230 nan 0.000 0.436 112 I N 5.073 125.527 120.570 -0.193 0.000 2.465 112 I HA 0.875 5.048 4.170 0.005 0.000 0.291 112 I C 0.421 176.479 176.117 -0.099 0.000 1.014 112 I CA -0.208 60.941 61.300 -0.251 0.000 1.093 112 I CB 1.738 39.421 38.000 -0.530 0.000 1.267 112 I HN 0.766 nan 8.210 nan 0.000 0.431 113 G N 4.541 113.256 108.800 -0.142 0.000 2.317 113 G HA2 0.484 4.447 3.960 0.005 0.000 0.293 113 G HA3 0.484 4.447 3.960 0.005 0.000 0.293 113 G C -1.592 173.226 174.900 -0.137 0.000 1.287 113 G CA -0.571 44.515 45.100 -0.022 0.000 0.850 113 G HN 0.691 nan 8.290 nan 0.000 0.515 114 F N -1.831 117.911 119.950 -0.345 0.000 3.129 114 F HA 0.816 5.346 4.527 0.004 0.000 0.326 114 F C 0.679 176.331 175.800 -0.247 0.000 1.202 114 F CA 0.391 58.088 58.000 -0.505 0.000 0.929 114 F CB 1.084 39.737 39.000 -0.579 0.000 1.473 114 F HN 1.994 nan 8.300 nan 0.000 0.512 115 S N 0.629 115.953 115.700 -0.627 0.000 3.790 115 S HA -0.402 4.071 4.470 0.005 0.000 0.628 115 S C 0.935 175.371 174.600 -0.274 0.000 2.348 115 S CA 1.725 59.590 58.200 -0.560 0.000 3.927 115 S CB -2.134 60.550 63.200 -0.860 0.000 0.236 115 S HN 1.349 nan 8.310 nan 0.000 0.953 116 D N 0.630 120.895 120.400 -0.226 0.000 2.228 116 D HA -0.088 4.555 4.640 0.005 0.000 0.203 116 D C 1.926 178.147 176.300 -0.131 0.000 0.988 116 D CA 1.861 55.791 54.000 -0.117 0.000 0.864 116 D CB -0.244 40.505 40.800 -0.085 0.000 0.928 116 D HN 0.438 nan 8.370 nan 0.000 0.469 117 I N 0.557 121.013 120.570 -0.191 0.000 2.567 117 I HA -0.176 3.997 4.170 0.005 0.000 0.257 117 I C 2.176 178.167 176.117 -0.209 0.000 1.184 117 I CA 0.699 61.883 61.300 -0.193 0.000 1.451 117 I CB -1.289 36.589 38.000 -0.203 0.000 1.089 117 I HN 0.032 nan 8.210 nan 0.000 0.441 118 S N 1.064 116.653 115.700 -0.185 0.000 2.400 118 S HA -0.180 4.293 4.470 0.005 0.000 0.234 118 S C 2.283 176.827 174.600 -0.093 0.000 1.049 118 S CA 1.445 59.567 58.200 -0.130 0.000 1.039 118 S CB -0.558 62.656 63.200 0.024 0.000 0.856 118 S HN 0.330 nan 8.310 nan 0.000 0.465 119 V N 1.715 121.604 119.914 -0.041 0.000 2.287 119 V HA -0.178 3.945 4.120 0.005 0.000 0.248 119 V C 2.171 178.275 176.094 0.016 0.000 1.053 119 V CA 1.657 63.968 62.300 0.017 0.000 1.027 119 V CB -0.651 31.189 31.823 0.029 0.000 0.646 119 V HN 0.432 nan 8.190 nan 0.000 0.447 120 L N -0.900 120.292 121.223 -0.051 0.000 2.109 120 L HA -0.121 4.222 4.340 0.005 0.000 0.207 120 L C 2.369 179.175 176.870 -0.106 0.000 1.086 120 L CA 1.151 55.971 54.840 -0.033 0.000 0.760 120 L CB -0.414 41.546 42.059 -0.166 0.000 0.910 120 L HN 0.314 nan 8.230 nan 0.000 0.437 121 L N -1.023 120.004 121.223 -0.327 0.000 2.012 121 L HA -0.265 4.078 4.340 0.005 0.000 0.210 121 L C 2.840 179.438 176.870 -0.454 0.000 1.073 121 L CA 1.618 56.097 54.840 -0.601 0.000 0.748 121 L CB -0.830 40.552 42.059 -1.127 0.000 0.891 121 L HN 0.281 nan 8.230 nan 0.000 0.431 122 S N -0.051 115.503 115.700 -0.243 0.000 2.359 122 S HA -0.208 4.265 4.470 0.005 0.000 0.224 122 S C 2.140 176.900 174.600 0.267 0.000 1.035 122 S CA 1.354 59.682 58.200 0.214 0.000 1.018 122 S CB -0.162 63.192 63.200 0.256 0.000 0.876 122 S HN 0.425 nan 8.310 nan 0.000 0.448 123 A N 0.256 123.224 122.820 0.248 0.000 1.933 123 A HA 0.074 4.397 4.320 0.005 0.000 0.218 123 A C 1.898 179.665 177.584 0.305 0.000 1.175 123 A CA 1.368 53.573 52.037 0.280 0.000 0.628 123 A CB -0.978 18.294 19.000 0.453 0.000 0.814 123 A HN 0.585 nan 8.150 nan 0.000 0.444 124 F N -0.491 119.567 119.950 0.180 0.000 2.102 124 F HA -0.143 4.388 4.527 0.005 0.000 0.298 124 F C 2.285 178.193 175.800 0.180 0.000 1.105 124 F CA 1.441 59.561 58.000 0.201 0.000 1.239 124 F CB -0.977 38.125 39.000 0.170 0.000 0.991 124 F HN 0.537 nan 8.300 nan 0.000 0.474 125 H N 0.009 119.259 119.070 0.299 0.000 2.319 125 H HA -0.219 4.340 4.556 0.005 0.000 0.299 125 H C 2.629 177.959 175.328 0.003 0.000 1.092 125 H CA 1.655 57.864 56.048 0.268 0.000 1.302 125 H CB -0.089 29.990 29.762 0.529 0.000 1.373 125 H HN 0.135 nan 8.280 nan 0.000 0.497 126 R N -0.242 120.049 120.500 -0.348 0.000 2.127 126 R HA -0.164 4.179 4.340 0.005 0.000 0.238 126 R C 0.933 176.743 176.300 -0.816 0.000 1.134 126 R CA 1.968 57.489 56.100 -0.964 0.000 0.975 126 R CB -0.118 29.661 30.300 -0.867 0.000 0.865 126 R HN 0.501 nan 8.270 nan 0.000 0.447 127 H N -1.653 117.115 119.070 -0.503 0.000 2.519 127 H HA 0.274 4.833 4.556 0.005 0.000 0.289 127 H C 0.624 175.814 175.328 -0.230 0.000 1.040 127 H CA 0.534 56.297 56.048 -0.476 0.000 1.165 127 H CB 1.073 30.363 29.762 -0.787 0.000 1.462 127 H HN 0.479 nan 8.280 nan 0.000 0.555 128 G N 0.912 109.680 108.800 -0.053 0.000 2.198 128 G HA2 -0.290 3.673 3.960 0.005 0.000 0.260 128 G HA3 -0.290 3.673 3.960 0.005 0.000 0.260 128 G C -0.197 174.760 174.900 0.095 0.000 1.025 128 G CA 0.095 45.222 45.100 0.046 0.000 0.769 128 G HN 0.320 nan 8.290 nan 0.000 0.507 129 L N 1.173 122.473 121.223 0.129 0.000 2.317 129 L HA 0.519 4.862 4.340 0.005 0.000 0.281 129 L C -1.542 175.520 176.870 0.320 0.000 1.024 129 L CA -2.465 52.482 54.840 0.178 0.000 0.810 129 L CB 1.840 43.903 42.059 0.006 0.000 1.240 129 L HN -0.060 nan 8.230 nan 0.000 0.427 130 P HA 0.297 nan 4.420 nan 0.000 0.271 130 P C -1.174 176.276 177.300 0.250 0.000 1.218 130 P CA -0.206 63.028 63.100 0.225 0.000 0.780 130 P CB 1.488 33.276 31.700 0.146 0.000 0.901 131 A N 2.843 125.753 122.820 0.150 0.000 2.594 131 A HA 0.744 5.067 4.320 0.005 0.000 0.295 131 A C -1.253 176.317 177.584 -0.024 0.000 1.071 131 A CA -0.647 51.419 52.037 0.048 0.000 0.685 131 A CB 1.201 20.218 19.000 0.030 0.000 1.285 131 A HN 0.436 nan 8.150 nan 0.000 0.405 132 I N 2.038 122.518 120.570 -0.150 0.000 2.533 132 I HA 0.283 4.456 4.170 0.005 0.000 0.290 132 I C -0.797 175.122 176.117 -0.329 0.000 1.056 132 I CA -0.601 60.557 61.300 -0.237 0.000 1.057 132 I CB 2.046 39.873 38.000 -0.288 0.000 1.240 132 I HN 0.815 nan 8.210 nan 0.000 0.423 133 H N 5.585 124.271 119.070 -0.640 0.000 2.705 133 H HA 0.701 5.260 4.556 0.005 0.000 0.291 133 H C -0.501 174.393 175.328 -0.724 0.000 1.085 133 H CA -0.199 55.348 56.048 -0.834 0.000 1.357 133 H CB 0.860 29.539 29.762 -1.805 0.000 1.419 133 H HN 0.824 nan 8.280 nan 0.000 0.462 134 G N 4.529 113.171 108.800 -0.263 0.000 2.550 134 G HA2 0.254 4.217 3.960 0.005 0.000 0.293 134 G HA3 0.254 4.217 3.960 0.005 0.000 0.293 134 G C -3.185 171.623 174.900 -0.153 0.000 1.402 134 G CA -1.415 43.557 45.100 -0.213 0.000 0.784 134 G HN 0.348 nan 8.290 nan 0.000 0.482 135 P HA 0.180 nan 4.420 nan 0.000 0.264 135 P C 0.735 178.274 177.300 0.398 0.000 1.173 135 P CA -0.065 63.051 63.100 0.027 0.000 0.761 135 P CB 0.472 32.216 31.700 0.073 0.000 0.794 136 V N 0.394 120.570 119.914 0.436 0.000 3.003 136 V HA 0.372 4.495 4.120 0.005 0.000 0.305 136 V C 1.507 177.616 176.094 0.024 0.000 1.078 136 V CA 0.363 62.843 62.300 0.301 0.000 1.083 136 V CB 0.043 31.954 31.823 0.146 0.000 1.039 136 V HN 0.623 nan 8.190 nan 0.000 0.481 137 A N 2.084 124.622 122.820 -0.471 0.000 1.972 137 A HA -0.096 4.227 4.320 0.005 0.000 0.219 137 A C 2.187 179.486 177.584 -0.474 0.000 1.169 137 A CA 2.222 53.643 52.037 -1.026 0.000 0.635 137 A CB -1.297 16.910 19.000 -1.320 0.000 0.810 137 A HN 1.454 nan 8.150 nan 0.000 0.446 138 T N -2.685 111.712 114.554 -0.263 0.000 3.025 138 T HA 0.046 4.399 4.350 0.005 0.000 0.270 138 T C 1.689 176.342 174.700 -0.079 0.000 1.126 138 T CA 1.227 63.233 62.100 -0.155 0.000 1.105 138 T CB -0.652 68.154 68.868 -0.104 0.000 0.884 138 T HN 0.416 nan 8.240 nan 0.000 0.522 139 G N 1.606 110.384 108.800 -0.037 0.000 2.479 139 G HA2 -0.052 3.911 3.960 0.005 0.000 0.220 139 G HA3 -0.052 3.911 3.960 0.005 0.000 0.220 139 G C 1.382 176.294 174.900 0.020 0.000 1.115 139 G CA 0.568 45.683 45.100 0.025 0.000 0.757 139 G HN 0.567 nan 8.290 nan 0.000 0.560 140 L N 0.335 121.546 121.223 -0.020 0.000 2.217 140 L HA 0.102 4.445 4.340 0.005 0.000 0.211 140 L C 2.741 179.611 176.870 -0.001 0.000 1.107 140 L CA 0.880 55.733 54.840 0.022 0.000 0.783 140 L CB -0.151 41.899 42.059 -0.014 0.000 0.919 140 L HN 0.289 nan 8.230 nan 0.000 0.442 141 G N -0.695 108.080 108.800 -0.041 0.000 3.189 141 G HA2 0.267 4.230 3.960 0.005 0.000 0.225 141 G HA3 0.267 4.230 3.960 0.005 0.000 0.225 141 G C 0.675 175.561 174.900 -0.022 0.000 1.159 141 G CA -0.336 44.738 45.100 -0.043 0.000 0.763 141 G HN 0.029 nan 8.290 nan 0.000 0.549 153 E N 1.726 121.943 120.200 0.028 0.000 2.085 153 E HA -0.163 4.190 4.350 0.005 0.000 0.194 153 E C 1.940 178.553 176.600 0.022 0.000 0.994 153 E CA 1.507 57.919 56.400 0.020 0.000 0.801 153 E CB -0.005 29.702 29.700 0.012 0.000 0.743 153 E HN 0.153 nan 8.360 nan 0.000 0.453 154 R N 0.944 121.462 120.500 0.030 0.000 2.081 154 R HA -0.155 4.188 4.340 0.005 0.000 0.235 154 R C 2.253 178.587 176.300 0.056 0.000 1.131 154 R CA 1.168 57.289 56.100 0.035 0.000 0.960 154 R CB -0.239 30.086 30.300 0.042 0.000 0.856 154 R HN 0.165 nan 8.270 nan 0.000 0.436 155 L N 0.428 121.697 121.223 0.078 0.000 2.093 155 L HA -0.092 4.251 4.340 0.005 0.000 0.208 155 L C 2.786 179.719 176.870 0.105 0.000 1.085 155 L CA 1.198 56.113 54.840 0.125 0.000 0.755 155 L CB -0.550 41.591 42.059 0.137 0.000 0.904 155 L HN 0.344 nan 8.230 nan 0.000 0.435 156 A N -0.527 122.329 122.820 0.060 0.000 1.902 156 A HA -0.190 4.133 4.320 0.005 0.000 0.217 156 A C 2.517 180.088 177.584 -0.022 0.000 1.181 156 A CA 2.065 54.117 52.037 0.025 0.000 0.623 156 A CB -0.579 18.433 19.000 0.021 0.000 0.818 156 A HN 0.372 nan 8.150 nan 0.000 0.443 157 S N -0.057 115.633 115.700 -0.017 0.000 2.368 157 S HA -0.112 4.361 4.470 0.005 0.000 0.225 157 S C 1.822 176.374 174.600 -0.079 0.000 1.030 157 S CA 1.563 59.733 58.200 -0.051 0.000 0.999 157 S CB -0.467 62.704 63.200 -0.048 0.000 0.844 157 S HN 0.508 nan 8.310 nan 0.000 0.459 158 L N 1.122 122.328 121.223 -0.027 0.000 2.056 158 L HA -0.071 4.272 4.340 0.005 0.000 0.207 158 L C 2.733 179.395 176.870 -0.347 0.000 1.078 158 L CA 1.130 55.957 54.840 -0.022 0.000 0.749 158 L CB -0.638 41.522 42.059 0.169 0.000 0.901 158 L HN 0.312 nan 8.230 nan 0.000 0.433 159 A N 0.044 122.632 122.820 -0.386 0.000 2.019 159 A HA -0.194 4.129 4.320 0.005 0.000 0.219 159 A C 2.502 179.718 177.584 -0.613 0.000 1.164 159 A CA 1.693 53.225 52.037 -0.842 0.000 0.644 159 A CB -0.627 18.200 19.000 -0.289 0.000 0.805 159 A HN 0.527 nan 8.150 nan 0.000 0.449 160 S N -0.440 115.049 115.700 -0.352 0.000 2.447 160 S HA -0.091 4.382 4.470 0.005 0.000 0.233 160 S C 1.672 176.081 174.600 -0.317 0.000 1.006 160 S CA 1.248 59.299 58.200 -0.248 0.000 0.957 160 S CB -0.728 62.391 63.200 -0.135 0.000 0.773 160 S HN 0.239 nan 8.310 nan 0.000 0.507 161 V N 2.954 122.593 119.914 -0.459 0.000 2.244 161 V HA -0.163 3.960 4.120 0.005 0.000 0.244 161 V C 3.183 178.965 176.094 -0.521 0.000 1.042 161 V CA 2.042 64.005 62.300 -0.562 0.000 1.006 161 V CB -1.354 29.947 31.823 -0.868 0.000 0.641 161 V HN 0.805 nan 8.190 nan 0.000 0.446 162 S N 0.748 116.097 115.700 -0.584 0.000 2.383 162 S HA -0.265 4.207 4.470 0.005 0.000 0.229 162 S C 2.043 176.510 174.600 -0.221 0.000 1.030 162 S CA 1.620 59.607 58.200 -0.355 0.000 1.002 162 S CB -0.555 62.476 63.200 -0.281 0.000 0.829 162 S HN 0.584 nan 8.310 nan 0.000 0.467 163 R N 0.247 120.605 120.500 -0.237 0.000 2.092 163 R HA 0.127 4.470 4.340 0.005 0.000 0.231 163 R C 2.368 178.609 176.300 -0.098 0.000 1.119 163 R CA 1.252 57.276 56.100 -0.125 0.000 0.970 163 R CB -0.566 29.668 30.300 -0.109 0.000 0.864 163 R HN 0.381 nan 8.270 nan 0.000 0.440 164 L N 0.897 122.042 121.223 -0.130 0.000 2.072 164 L HA -0.048 4.295 4.340 0.005 0.000 0.205 164 L C 1.892 178.698 176.870 -0.107 0.000 1.079 164 L CA 1.446 56.231 54.840 -0.093 0.000 0.752 164 L CB -0.247 41.742 42.059 -0.116 0.000 0.906 164 L HN 0.109 nan 8.230 nan 0.000 0.436 165 L N -0.438 120.694 121.223 -0.152 0.000 2.127 165 L HA -0.207 4.136 4.340 0.005 0.000 0.211 165 L C 2.454 179.289 176.870 -0.060 0.000 1.089 165 L CA 1.261 56.030 54.840 -0.118 0.000 0.757 165 L CB -0.794 41.178 42.059 -0.144 0.000 0.899 165 L HN 0.380 nan 8.230 nan 0.000 0.434 166 A N -0.805 121.985 122.820 -0.050 0.000 2.169 166 A HA 0.256 4.579 4.320 0.005 0.000 0.212 166 A C 1.752 179.339 177.584 0.004 0.000 1.153 166 A CA 0.791 52.821 52.037 -0.011 0.000 0.756 166 A CB -0.319 18.681 19.000 -0.000 0.000 0.813 166 A HN 0.522 nan 8.150 nan 0.000 0.471 167 G N -0.149 108.642 108.800 -0.015 0.000 2.137 167 G HA2 -0.284 3.679 3.960 0.005 0.000 0.237 167 G HA3 -0.284 3.679 3.960 0.005 0.000 0.237 167 G C 0.734 175.621 174.900 -0.023 0.000 1.002 167 G CA 0.539 45.632 45.100 -0.013 0.000 0.702 167 G HN 1.265 nan 8.290 nan 0.000 0.515 168 I N -3.550 117.007 120.570 -0.021 0.000 3.427 168 I HA 0.378 4.551 4.170 0.005 0.000 0.288 168 I C -0.203 175.924 176.117 0.017 0.000 1.249 168 I CA -0.057 61.266 61.300 0.038 0.000 1.421 168 I CB 0.196 38.219 38.000 0.040 0.000 1.086 168 I HN -0.096 nan 8.210 nan 0.000 0.448 169 D N 0.906 121.250 120.400 -0.094 0.000 2.185 169 D HA 0.374 5.017 4.640 0.005 0.000 0.247 169 D C 0.210 176.296 176.300 -0.357 0.000 1.027 169 D CA -0.205 53.740 54.000 -0.092 0.000 0.861 169 D CB 1.069 41.876 40.800 0.012 0.000 1.202 169 D HN 0.218 nan 8.370 nan 0.000 0.453 170 H N 0.192 119.005 119.070 -0.429 0.000 3.540 170 H HA 0.122 4.681 4.556 0.005 0.000 0.259 170 H C -0.199 174.199 175.328 -1.551 0.000 1.197 170 H CA 0.008 55.415 56.048 -1.069 0.000 1.136 170 H CB 1.806 31.226 29.762 -0.569 0.000 1.605 170 H HN 0.580 nan 8.280 nan 0.000 0.657 171 E N 0.695 120.302 120.200 -0.988 0.000 2.392 171 E HA 0.574 4.927 4.350 0.005 0.000 0.279 171 E C -1.654 174.768 176.600 -0.296 0.000 0.964 171 E CA -0.793 55.211 56.400 -0.661 0.000 0.777 171 E CB 2.240 31.740 29.700 -0.332 0.000 1.249 171 E HN -0.046 nan 8.360 nan 0.000 0.449 172 L N 1.127 122.286 121.223 -0.107 0.000 2.371 172 L HA 0.596 4.939 4.340 0.005 0.000 0.262 172 L C -2.429 174.436 176.870 -0.008 0.000 1.006 172 L CA -2.506 52.341 54.840 0.013 0.000 0.818 172 L CB 2.628 44.763 42.059 0.127 0.000 1.354 172 L HN 0.518 nan 8.230 nan 0.000 0.415 173 P HA 0.228 nan 4.420 nan 0.000 0.275 173 P C -1.072 176.249 177.300 0.034 0.000 1.227 173 P CA -0.137 62.971 63.100 0.014 0.000 0.781 173 P CB 1.571 33.278 31.700 0.013 0.000 0.906 174 V N -0.342 119.609 119.914 0.062 0.000 3.182 174 V HA 0.672 4.795 4.120 0.005 0.000 0.308 174 V C -1.182 175.015 176.094 0.171 0.000 1.240 174 V CA -1.040 61.330 62.300 0.116 0.000 1.063 174 V CB 1.840 33.736 31.823 0.122 0.000 1.076 174 V HN 0.551 nan 8.190 nan 0.000 0.446 175 Q N 0.503 120.432 119.800 0.215 0.000 2.305 175 Q HA 0.373 4.716 4.340 0.005 0.000 0.271 175 Q C -1.006 175.106 176.000 0.187 0.000 1.046 175 Q CA -0.646 55.282 55.803 0.208 0.000 0.798 175 Q CB 1.562 30.388 28.738 0.146 0.000 1.286 175 Q HN 1.077 nan 8.270 nan 0.000 0.435 176 H N 3.949 122.966 119.070 -0.088 0.000 2.928 176 H HA 0.017 4.576 4.556 0.005 0.000 0.338 176 H C -0.441 174.676 175.328 -0.351 0.000 1.047 176 H CA 0.781 56.502 56.048 -0.544 0.000 1.435 176 H CB 1.232 30.706 29.762 -0.480 0.000 1.428 176 H HN 0.690 nan 8.280 nan 0.000 0.590 177 L N 4.212 124.852 121.223 -0.972 0.000 2.694 177 L HA 0.404 4.747 4.340 0.005 0.000 0.228 177 L C 0.493 176.973 176.870 -0.650 0.000 1.048 177 L CA 1.255 55.666 54.840 -0.716 0.000 0.887 177 L CB 0.534 42.108 42.059 -0.809 0.000 1.265 177 L HN 0.758 nan 8.230 nan 0.000 0.492 178 G N -1.701 106.572 108.800 -0.877 0.000 2.677 178 G HA2 0.539 4.502 3.960 0.005 0.000 0.291 178 G HA3 0.539 4.502 3.960 0.005 0.000 0.291 178 G C -0.340 174.342 174.900 -0.364 0.000 1.435 178 G CA -0.005 44.825 45.100 -0.450 0.000 0.826 178 G HN 0.643 nan 8.290 nan 0.000 0.491 179 G N -0.224 108.519 108.800 -0.096 0.000 2.693 179 G HA2 0.250 4.213 3.960 0.005 0.000 0.226 179 G HA3 0.250 4.213 3.960 0.005 0.000 0.226 179 G C 0.167 175.132 174.900 0.110 0.000 1.354 179 G CA 0.742 45.830 45.100 -0.020 0.000 0.873 179 G HN 2.520 nan 8.290 nan 0.000 0.562 180 H N -0.132 119.009 119.070 0.118 0.000 2.757 180 H HA 0.663 5.222 4.556 0.005 0.000 0.370 180 H C 1.092 176.473 175.328 0.089 0.000 1.172 180 H CA 0.446 56.540 56.048 0.077 0.000 1.426 180 H CB 0.627 30.417 29.762 0.047 0.000 1.438 180 H HN 0.617 nan 8.280 nan 0.000 0.612 181 K N 0.535 121.026 120.400 0.152 0.000 2.373 181 K HA 0.085 4.408 4.320 0.005 0.000 0.202 181 K C -0.102 176.598 176.600 0.166 0.000 1.025 181 K CA -0.326 55.919 56.287 -0.071 0.000 1.115 181 K CB 0.550 32.878 32.500 -0.286 0.000 0.858 181 K HN 0.530 nan 8.250 nan 0.000 0.525 182 Q N 1.249 121.291 119.800 0.404 0.000 2.368 182 Q HA 0.117 4.460 4.340 0.005 0.000 0.237 182 Q C -0.014 176.136 176.000 0.250 0.000 0.987 182 Q CA -0.098 55.828 55.803 0.205 0.000 0.896 182 Q CB 0.590 29.322 28.738 -0.009 0.000 1.241 182 Q HN 0.126 nan 8.270 nan 0.000 0.485 183 R N 0.334 120.908 120.500 0.123 0.000 2.583 183 R HA 0.091 4.434 4.340 0.005 0.000 0.274 183 R C -0.862 175.504 176.300 0.110 0.000 0.998 183 R CA 0.169 56.321 56.100 0.087 0.000 1.081 183 R CB 0.260 30.581 30.300 0.034 0.000 0.940 183 R HN 0.293 nan 8.270 nan 0.000 0.413 184 V N 4.491 124.444 119.914 0.066 0.000 2.448 184 V HA 0.277 4.400 4.120 0.005 0.000 0.295 184 V C -0.358 175.729 176.094 -0.011 0.000 1.025 184 V CA -0.536 61.792 62.300 0.046 0.000 0.859 184 V CB 1.572 33.410 31.823 0.026 0.000 0.988 184 V HN 0.799 nan 8.190 nan 0.000 0.431 185 E N 2.908 123.107 120.200 -0.002 0.000 2.224 185 E HA 0.738 5.091 4.350 0.005 0.000 0.265 185 E C -0.292 176.301 176.600 -0.012 0.000 0.878 185 E CA -0.267 56.126 56.400 -0.011 0.000 0.759 185 E CB 2.037 31.737 29.700 -0.000 0.000 1.164 185 E HN 0.930 nan 8.360 nan 0.000 0.414 186 G N 1.763 110.547 108.800 -0.025 0.000 2.349 186 G HA2 0.490 4.453 3.960 0.005 0.000 0.294 186 G HA3 0.490 4.453 3.960 0.005 0.000 0.294 186 G C -1.357 173.512 174.900 -0.050 0.000 1.380 186 G CA -0.321 44.763 45.100 -0.027 0.000 0.811 186 G HN 0.612 nan 8.290 nan 0.000 0.519 187 A N -0.335 122.457 122.820 -0.046 0.000 2.440 187 A HA 0.612 4.935 4.320 0.005 0.000 0.251 187 A C 0.361 177.839 177.584 -0.178 0.000 1.089 187 A CA -0.094 51.889 52.037 -0.091 0.000 0.779 187 A CB 0.080 19.073 19.000 -0.010 0.000 1.022 187 A HN 0.768 nan 8.150 nan 0.000 0.492 188 L N 3.517 124.578 121.223 -0.270 0.000 2.313 188 L HA 0.431 4.774 4.340 0.005 0.000 0.282 188 L C 0.220 176.790 176.870 -0.500 0.000 1.092 188 L CA 0.031 54.643 54.840 -0.380 0.000 0.831 188 L CB 0.101 41.929 42.059 -0.384 0.000 1.159 188 L HN 0.748 nan 8.230 nan 0.000 0.442 189 I N 0.094 120.431 120.570 -0.388 0.000 3.174 189 I HA 1.006 5.178 4.170 0.005 0.000 0.313 189 I C 0.317 176.474 176.117 0.068 0.000 1.155 189 I CA -0.401 60.718 61.300 -0.302 0.000 0.977 189 I CB 2.225 40.222 38.000 -0.005 0.000 1.248 189 I HN 0.647 nan 8.210 nan 0.000 0.453 190 G N 1.047 110.106 108.800 0.431 0.000 2.501 190 G HA2 0.423 4.386 3.960 0.005 0.000 0.213 190 G HA3 0.423 4.386 3.960 0.005 0.000 0.213 190 G C 0.172 175.467 174.900 0.658 0.000 1.158 190 G CA -0.012 45.359 45.100 0.451 0.000 1.079 190 G HN 2.513 nan 8.290 nan 0.000 0.586 191 G N -0.150 108.990 108.800 0.567 0.000 2.390 191 G HA2 0.185 4.148 3.960 0.005 0.000 0.202 191 G HA3 0.185 4.148 3.960 0.005 0.000 0.202 191 G C -0.090 175.020 174.900 0.351 0.000 1.210 191 G CA 0.733 46.193 45.100 0.601 0.000 1.271 191 G HN 1.811 nan 8.290 nan 0.000 0.543 192 N N 1.506 120.351 118.700 0.242 0.000 2.442 192 N HA 0.225 4.968 4.740 0.005 0.000 0.265 192 N C 1.575 177.167 175.510 0.137 0.000 1.138 192 N CA 0.021 53.154 53.050 0.139 0.000 0.956 192 N CB 1.286 39.805 38.487 0.054 0.000 1.067 192 N HN 0.605 nan 8.380 nan 0.000 0.474 193 L N 4.935 126.246 121.223 0.147 0.000 2.012 193 L HA -0.141 4.202 4.340 0.005 0.000 0.210 193 L C 2.023 178.972 176.870 0.131 0.000 1.073 193 L CA 2.017 56.964 54.840 0.179 0.000 0.748 193 L CB -1.088 41.138 42.059 0.279 0.000 0.891 193 L HN 0.600 nan 8.230 nan 0.000 0.431 194 T N 0.062 114.677 114.554 0.101 0.000 2.708 194 T HA -0.152 4.201 4.350 0.005 0.000 0.266 194 T C 1.907 176.644 174.700 0.061 0.000 1.037 194 T CA 1.519 63.658 62.100 0.065 0.000 1.146 194 T CB -0.627 68.263 68.868 0.037 0.000 0.865 194 T HN 0.549 nan 8.240 nan 0.000 0.435 195 A N 1.025 123.880 122.820 0.059 0.000 1.902 195 A HA 0.003 4.326 4.320 0.005 0.000 0.217 195 A C 2.303 179.938 177.584 0.085 0.000 1.181 195 A CA 1.255 53.330 52.037 0.064 0.000 0.623 195 A CB -0.801 18.223 19.000 0.040 0.000 0.818 195 A HN 0.479 nan 8.150 nan 0.000 0.443 196 L N -1.014 120.269 121.223 0.100 0.000 2.072 196 L HA -0.113 4.230 4.340 0.005 0.000 0.205 196 L C 3.086 180.021 176.870 0.107 0.000 1.079 196 L CA 0.877 55.787 54.840 0.116 0.000 0.752 196 L CB -0.556 41.590 42.059 0.146 0.000 0.906 196 L HN 0.413 nan 8.230 nan 0.000 0.436 197 A N -0.737 122.144 122.820 0.101 0.000 1.940 197 A HA -0.247 4.076 4.320 0.005 0.000 0.219 197 A C 2.239 179.875 177.584 0.087 0.000 1.176 197 A CA 1.877 53.971 52.037 0.094 0.000 0.631 197 A CB -1.209 17.845 19.000 0.091 0.000 0.814 197 A HN 0.573 nan 8.150 nan 0.000 0.446 198 C N -0.465 118.883 119.300 0.079 0.000 2.511 198 C HA 0.088 4.551 4.460 0.005 0.000 0.277 198 C C 2.104 177.147 174.990 0.089 0.000 1.451 198 C CA 0.651 59.713 59.018 0.074 0.000 1.735 198 C CB -1.165 26.612 27.740 0.062 0.000 1.704 198 C HN 0.550 nan 8.230 nan 0.000 0.571 199 M N 0.138 119.795 119.600 0.095 0.000 2.333 199 M HA 0.239 4.722 4.480 0.005 0.000 0.257 199 M C 1.082 177.437 176.300 0.091 0.000 1.078 199 M CA -0.016 55.343 55.300 0.097 0.000 1.005 199 M CB -1.085 31.577 32.600 0.104 0.000 1.444 199 M HN 0.222 nan 8.290 nan 0.000 0.496 200 A N 0.450 123.323 122.820 0.089 0.000 2.531 200 A HA 0.437 4.760 4.320 0.005 0.000 0.236 200 A C 1.477 179.108 177.584 0.078 0.000 1.062 200 A CA 1.039 53.126 52.037 0.083 0.000 0.760 200 A CB -0.406 18.645 19.000 0.085 0.000 0.995 200 A HN 0.883 nan 8.150 nan 0.000 0.501 201 G N 1.024 109.866 108.800 0.070 0.000 2.179 201 G HA2 -0.146 3.817 3.960 0.005 0.000 0.260 201 G HA3 -0.146 3.817 3.960 0.005 0.000 0.260 201 G C 0.556 175.494 174.900 0.063 0.000 0.977 201 G CA 1.326 46.464 45.100 0.064 0.000 0.641 201 G HN 2.288 nan 8.290 nan 0.000 0.533 202 T N -2.113 112.483 114.554 0.070 0.000 2.940 202 T HA 0.646 4.999 4.350 0.005 0.000 0.288 202 T C 1.814 176.559 174.700 0.076 0.000 1.045 202 T CA -0.053 62.091 62.100 0.073 0.000 1.018 202 T CB 1.630 70.546 68.868 0.080 0.000 1.151 202 T HN 1.187 nan 8.240 nan 0.000 0.529 203 L N -0.809 120.462 121.223 0.080 0.000 2.349 203 L HA 0.290 4.633 4.340 0.005 0.000 0.220 203 L C 1.633 178.569 176.870 0.110 0.000 1.130 203 L CA 1.509 56.403 54.840 0.090 0.000 0.791 203 L CB -0.760 41.359 42.059 0.101 0.000 0.918 203 L HN 0.795 nan 8.230 nan 0.000 0.444 204 G N 0.026 108.894 108.800 0.113 0.000 3.337 204 G HA2 0.318 4.281 3.960 0.005 0.000 0.246 204 G HA3 0.318 4.281 3.960 0.005 0.000 0.246 204 G C 0.735 175.707 174.900 0.120 0.000 1.131 204 G CA 0.128 45.306 45.100 0.129 0.000 0.773 204 G HN 0.514 nan 8.290 nan 0.000 0.544 205 G N 0.412 109.276 108.800 0.105 0.000 2.474 205 G HA2 0.290 4.253 3.960 0.005 0.000 0.233 205 G HA3 0.290 4.253 3.960 0.005 0.000 0.233 205 G C 0.194 175.170 174.900 0.126 0.000 1.278 205 G CA -0.442 44.721 45.100 0.105 0.000 0.861 205 G HN 0.391 nan 8.290 nan 0.000 0.567 206 L N 1.359 122.663 121.223 0.135 0.000 2.640 206 L HA 0.046 4.389 4.340 0.005 0.000 0.280 206 L C 0.641 177.614 176.870 0.172 0.000 1.229 206 L CA 0.028 54.971 54.840 0.171 0.000 0.919 206 L CB -0.005 42.148 42.059 0.157 0.000 1.168 206 L HN 0.658 nan 8.230 nan 0.000 0.496 207 H N 5.078 124.213 119.070 0.109 0.000 2.864 207 H HA 0.541 5.100 4.556 0.005 0.000 0.281 207 H C -0.396 174.977 175.328 0.075 0.000 1.093 207 H CA 0.170 56.237 56.048 0.032 0.000 1.453 207 H CB 0.550 30.280 29.762 -0.053 0.000 1.462 207 H HN 0.692 nan 8.280 nan 0.000 0.480 208 A N 7.437 130.076 122.820 -0.300 0.000 3.258 208 A HA 0.316 4.639 4.320 0.005 0.000 0.318 208 A C -2.579 174.863 177.584 -0.237 0.000 0.990 208 A CA -1.345 50.579 52.037 -0.190 0.000 0.885 208 A CB -0.257 18.714 19.000 -0.049 0.000 1.090 208 A HN 0.594 nan 8.150 nan 0.000 0.479 209 P HA 0.297 nan 4.420 nan 0.000 0.269 209 P C 0.436 177.677 177.300 -0.098 0.000 1.215 209 P CA 0.114 63.085 63.100 -0.215 0.000 0.780 209 P CB 0.674 32.252 31.700 -0.204 0.000 0.898 210 A N 1.509 124.293 122.820 -0.060 0.000 2.565 210 A HA 0.363 4.685 4.320 0.005 0.000 0.237 210 A C 1.533 179.103 177.584 -0.023 0.000 1.053 210 A CA 0.871 52.889 52.037 -0.032 0.000 0.755 210 A CB -1.444 17.544 19.000 -0.020 0.000 0.980 210 A HN 0.972 nan 8.150 nan 0.000 0.506 211 G N 1.610 110.402 108.800 -0.014 0.000 2.176 211 G HA2 -0.216 3.747 3.960 0.005 0.000 0.253 211 G HA3 -0.216 3.747 3.960 0.005 0.000 0.253 211 G C 0.554 175.443 174.900 -0.019 0.000 0.979 211 G CA 0.422 45.518 45.100 -0.007 0.000 0.641 211 G HN 1.259 nan 8.290 nan 0.000 0.530 212 S N -0.077 115.604 115.700 -0.030 0.000 2.579 212 S HA 0.501 4.974 4.470 0.005 0.000 0.275 212 S C 0.644 175.205 174.600 -0.065 0.000 1.345 212 S CA 0.075 58.246 58.200 -0.048 0.000 1.031 212 S CB 0.972 64.145 63.200 -0.045 0.000 0.892 212 S HN 0.386 nan 8.310 nan 0.000 0.529 213 I N 2.740 123.244 120.570 -0.110 0.000 2.291 213 I HA 0.187 4.360 4.170 0.005 0.000 0.290 213 I C -0.494 175.520 176.117 -0.171 0.000 1.050 213 I CA -0.484 60.726 61.300 -0.149 0.000 1.245 213 I CB 0.681 38.555 38.000 -0.209 0.000 1.405 213 I HN 0.346 nan 8.210 nan 0.000 0.478 214 L N 9.106 130.268 121.223 -0.103 0.000 2.325 214 L HA 0.333 4.676 4.340 0.005 0.000 0.284 214 L C -0.233 176.585 176.870 -0.086 0.000 1.089 214 L CA 0.094 54.895 54.840 -0.065 0.000 0.836 214 L CB 0.802 42.862 42.059 0.003 0.000 1.184 214 L HN 0.250 nan 8.230 nan 0.000 0.444 215 V N 6.929 126.767 119.914 -0.127 0.000 2.546 215 V HA 0.398 4.521 4.120 0.005 0.000 0.284 215 V C 0.254 176.385 176.094 0.061 0.000 1.050 215 V CA -0.409 61.811 62.300 -0.134 0.000 0.981 215 V CB 1.304 32.905 31.823 -0.370 0.000 0.990 215 V HN 0.621 nan 8.190 nan 0.000 0.474 216 L N 5.435 126.701 121.223 0.071 0.000 2.408 216 L HA 0.752 5.095 4.340 0.005 0.000 0.268 216 L C -0.419 176.499 176.870 0.081 0.000 0.986 216 L CA -0.397 54.540 54.840 0.161 0.000 0.820 216 L CB 2.160 44.365 42.059 0.244 0.000 1.303 216 L HN 0.847 nan 8.230 nan 0.000 0.411 217 E N 1.258 121.415 120.200 -0.072 0.000 2.407 217 E HA 0.638 4.991 4.350 0.005 0.000 0.279 217 E C -2.035 174.235 176.600 -0.550 0.000 1.012 217 E CA -0.842 55.202 56.400 -0.594 0.000 0.800 217 E CB 3.270 32.850 29.700 -0.199 0.000 1.276 217 E HN 0.362 nan 8.360 nan 0.000 0.452 218 D N -0.172 119.732 120.400 -0.825 0.000 2.713 218 D HA 0.529 5.172 4.640 0.005 0.000 0.306 218 D C -1.888 174.340 176.300 -0.119 0.000 1.299 218 D CA -0.358 53.492 54.000 -0.251 0.000 0.823 218 D CB 2.455 43.273 40.800 0.029 0.000 1.353 218 D HN 0.305 nan 8.370 nan 0.000 0.447 219 V N -0.551 119.372 119.914 0.016 0.000 3.048 219 V HA 0.596 4.719 4.120 0.005 0.000 0.303 219 V C 0.245 176.381 176.094 0.070 0.000 1.214 219 V CA 0.535 62.868 62.300 0.055 0.000 0.984 219 V CB 1.591 33.440 31.823 0.042 0.000 1.054 219 V HN 0.931 nan 8.190 nan 0.000 0.430 220 G N 3.562 112.413 108.800 0.086 0.000 2.341 220 G HA2 -0.156 3.807 3.960 0.005 0.000 0.292 220 G HA3 -0.156 3.807 3.960 0.005 0.000 0.292 220 G C -0.158 174.780 174.900 0.064 0.000 1.021 220 G CA 0.801 45.942 45.100 0.069 0.000 0.905 220 G HN 0.836 nan 8.290 nan 0.000 0.508 221 E N 0.301 120.562 120.200 0.101 0.000 2.199 221 E HA 0.416 4.769 4.350 0.005 0.000 0.269 221 E C -2.329 174.339 176.600 0.114 0.000 0.899 221 E CA -1.970 54.474 56.400 0.073 0.000 0.772 221 E CB 2.535 32.280 29.700 0.076 0.000 1.155 221 E HN 0.208 nan 8.360 nan 0.000 0.408 222 P HA 0.043 nan 4.420 nan 0.000 0.274 222 P C 0.544 177.944 177.300 0.167 0.000 1.237 222 P CA -0.212 62.941 63.100 0.088 0.000 0.793 222 P CB 0.747 32.489 31.700 0.070 0.000 0.977 223 Y N 0.844 121.157 120.300 0.022 0.000 2.207 223 Y HA -0.220 4.334 4.550 0.006 0.000 0.287 223 Y C 2.651 178.532 175.900 -0.032 0.000 1.156 223 Y CA 1.411 59.510 58.100 -0.003 0.000 1.182 223 Y CB -2.173 36.303 38.460 0.027 0.000 0.979 223 Y HN 0.469 nan 8.280 nan 0.000 0.521 224 Y N 0.162 120.535 120.300 0.121 0.000 2.274 224 Y HA -0.121 4.431 4.550 0.004 0.000 0.290 224 Y C 2.201 178.111 175.900 0.017 0.000 1.145 224 Y CA 1.095 59.218 58.100 0.039 0.000 1.203 224 Y CB -0.882 37.586 38.460 0.012 0.000 0.984 224 Y HN -0.133 nan 8.280 nan 0.000 0.533 225 R N 0.586 120.617 120.500 -0.782 0.000 2.090 225 R HA -0.012 4.331 4.340 0.005 0.000 0.228 225 R C 2.237 178.414 176.300 -0.205 0.000 1.110 225 R CA 1.517 57.289 56.100 -0.547 0.000 0.973 225 R CB -0.391 29.586 30.300 -0.539 0.000 0.869 225 R HN 0.415 nan 8.270 nan 0.000 0.440 226 L N 0.501 121.645 121.223 -0.132 0.000 2.046 226 L HA -0.174 4.169 4.340 0.005 0.000 0.208 226 L C 2.613 179.362 176.870 -0.201 0.000 1.077 226 L CA 1.416 56.203 54.840 -0.089 0.000 0.747 226 L CB -0.422 41.597 42.059 -0.067 0.000 0.896 226 L HN 0.263 nan 8.230 nan 0.000 0.432 227 E N 0.455 120.522 120.200 -0.223 0.000 2.051 227 E HA -0.285 4.068 4.350 0.005 0.000 0.192 227 E C 2.364 178.887 176.600 -0.130 0.000 0.991 227 E CA 1.177 57.411 56.400 -0.278 0.000 0.799 227 E CB 0.033 29.661 29.700 -0.120 0.000 0.748 227 E HN 0.253 nan 8.360 nan 0.000 0.449 228 R N 0.044 120.523 120.500 -0.036 0.000 2.091 228 R HA -0.127 4.216 4.340 0.005 0.000 0.238 228 R C 2.357 178.701 176.300 0.075 0.000 1.136 228 R CA 1.921 58.038 56.100 0.028 0.000 0.959 228 R CB -0.129 30.182 30.300 0.018 0.000 0.856 228 R HN 0.078 nan 8.270 nan 0.000 0.437 229 S N 0.783 116.496 115.700 0.020 0.000 2.371 229 S HA -0.114 4.359 4.470 0.005 0.000 0.224 229 S C 1.693 176.329 174.600 0.059 0.000 1.029 229 S CA 0.928 59.160 58.200 0.053 0.000 0.978 229 S CB -0.290 62.934 63.200 0.041 0.000 0.833 229 S HN 0.257 nan 8.310 nan 0.000 0.466 230 L N 0.731 121.930 121.223 -0.042 0.000 2.012 230 L HA -0.051 4.292 4.340 0.005 0.000 0.210 230 L C 1.939 178.792 176.870 -0.029 0.000 1.073 230 L CA 1.724 56.494 54.840 -0.116 0.000 0.748 230 L CB -0.788 41.002 42.059 -0.449 0.000 0.891 230 L HN 0.499 nan 8.230 nan 0.000 0.431 231 W N 0.256 121.455 121.300 -0.168 0.000 2.335 231 W HA -0.302 4.361 4.660 0.005 0.000 0.311 231 W C 2.831 179.393 176.519 0.072 0.000 1.213 231 W CA 2.274 59.667 57.345 0.080 0.000 1.274 231 W CB -0.193 29.354 29.460 0.146 0.000 1.148 231 W HN 0.398 nan 8.180 nan 0.000 0.498 232 Q N -0.060 120.000 119.800 0.433 0.000 2.046 232 Q HA -0.259 4.084 4.340 0.005 0.000 0.200 232 Q C 2.214 178.274 176.000 0.100 0.000 0.975 232 Q CA 1.921 57.903 55.803 0.299 0.000 0.836 232 Q CB -0.590 28.305 28.738 0.261 0.000 0.896 232 Q HN 0.392 nan 8.270 nan 0.000 0.428 233 L N 0.619 121.895 121.223 0.088 0.000 2.017 233 L HA -0.153 4.190 4.340 0.005 0.000 0.208 233 L C 2.111 178.990 176.870 0.015 0.000 1.073 233 L CA 1.642 56.519 54.840 0.062 0.000 0.745 233 L CB -0.445 41.664 42.059 0.084 0.000 0.894 233 L HN 0.329 nan 8.230 nan 0.000 0.432 234 L N -0.897 120.318 121.223 -0.014 0.000 2.056 234 L HA -0.141 4.202 4.340 0.005 0.000 0.207 234 L C 2.564 179.351 176.870 -0.140 0.000 1.078 234 L CA 0.978 55.788 54.840 -0.051 0.000 0.749 234 L CB -0.758 41.289 42.059 -0.018 0.000 0.901 234 L HN 0.295 nan 8.230 nan 0.000 0.433 235 E N 0.149 120.182 120.200 -0.278 0.000 2.204 235 E HA -0.167 4.186 4.350 0.005 0.000 0.195 235 E C 2.299 178.806 176.600 -0.156 0.000 0.990 235 E CA 1.556 57.746 56.400 -0.350 0.000 0.821 235 E CB -0.025 29.258 29.700 -0.696 0.000 0.750 235 E HN 0.533 nan 8.360 nan 0.000 0.477 236 S N 0.219 115.874 115.700 -0.076 0.000 2.528 236 S HA 0.036 4.508 4.470 0.005 0.000 0.219 236 S C 1.293 175.889 174.600 -0.006 0.000 0.985 236 S CA -0.225 57.966 58.200 -0.015 0.000 0.914 236 S CB -0.411 62.806 63.200 0.028 0.000 0.776 236 S HN 0.275 nan 8.310 nan 0.000 0.526 237 I N -1.975 118.585 120.570 -0.017 0.000 3.133 237 I HA 0.570 4.743 4.170 0.005 0.000 0.311 237 I C -0.795 175.306 176.117 -0.026 0.000 1.072 237 I CA -1.009 60.285 61.300 -0.011 0.000 1.015 237 I CB 1.033 39.035 38.000 0.003 0.000 1.233 237 I HN -0.244 nan 8.210 nan 0.000 0.473 238 D N 2.106 122.491 120.400 -0.024 0.000 2.551 238 D HA 0.324 4.967 4.640 0.005 0.000 0.223 238 D C 1.003 177.289 176.300 -0.024 0.000 1.144 238 D CA 0.140 54.124 54.000 -0.027 0.000 1.025 238 D CB 0.976 41.762 40.800 -0.024 0.000 1.085 238 D HN 0.682 nan 8.370 nan 0.000 0.506 239 A N 3.923 126.726 122.820 -0.028 0.000 1.933 239 A HA -0.163 4.160 4.320 0.005 0.000 0.218 239 A C 2.115 179.693 177.584 -0.010 0.000 1.175 239 A CA 0.868 52.895 52.037 -0.018 0.000 0.628 239 A CB -0.087 18.897 19.000 -0.026 0.000 0.814 239 A HN 0.465 nan 8.150 nan 0.000 0.444 240 R N -0.557 119.934 120.500 -0.016 0.000 2.189 240 R HA -0.086 4.257 4.340 0.005 0.000 0.223 240 R C 1.673 177.974 176.300 0.001 0.000 1.092 240 R CA 1.312 57.407 56.100 -0.008 0.000 0.989 240 R CB -0.160 30.132 30.300 -0.014 0.000 0.876 240 R HN 0.661 nan 8.270 nan 0.000 0.457 241 Q N 0.245 120.042 119.800 -0.005 0.000 2.360 241 Q HA 0.151 4.494 4.340 0.005 0.000 0.202 241 Q C 0.007 176.006 176.000 -0.002 0.000 0.915 241 Q CA -0.149 55.652 55.803 -0.003 0.000 0.943 241 Q CB 0.381 29.113 28.738 -0.011 0.000 1.064 241 Q HN 0.270 nan 8.270 nan 0.000 0.511 242 L N -0.328 120.895 121.223 -0.000 0.000 2.483 242 L HA 0.009 4.352 4.340 0.005 0.000 0.275 242 L C 1.596 178.475 176.870 0.016 0.000 1.220 242 L CA 0.032 54.872 54.840 0.000 0.000 0.833 242 L CB 0.395 42.456 42.059 0.002 0.000 1.102 242 L HN 0.191 nan 8.230 nan 0.000 0.490 243 G N 1.286 110.091 108.800 0.009 0.000 2.396 243 G HA2 0.323 4.286 3.960 0.005 0.000 0.214 243 G HA3 0.323 4.286 3.960 0.005 0.000 0.214 243 G C 0.320 175.239 174.900 0.033 0.000 1.166 243 G CA 0.879 45.996 45.100 0.029 0.000 0.793 243 G HN 0.789 nan 8.290 nan 0.000 0.533 244 A N -1.382 121.437 122.820 -0.001 0.000 2.586 244 A HA 0.641 4.964 4.320 0.005 0.000 0.291 244 A C -1.773 175.804 177.584 -0.011 0.000 1.062 244 A CA -0.679 51.359 52.037 0.002 0.000 0.666 244 A CB 0.507 19.499 19.000 -0.014 0.000 1.281 244 A HN 0.132 nan 8.150 nan 0.000 0.421 245 I N 0.419 120.996 120.570 0.012 0.000 2.404 245 I HA 0.493 4.666 4.170 0.005 0.000 0.293 245 I C -0.606 175.511 176.117 -0.001 0.000 0.992 245 I CA -0.462 60.838 61.300 0.000 0.000 1.149 245 I CB 1.721 39.736 38.000 0.026 0.000 1.315 245 I HN 0.637 nan 8.210 nan 0.000 0.446 246 C N 8.119 127.388 119.300 -0.052 0.000 2.344 246 C HA 0.517 4.980 4.460 0.005 0.000 0.326 246 C C -0.200 174.753 174.990 -0.062 0.000 1.201 246 C CA -0.638 58.349 59.018 -0.051 0.000 1.410 246 C CB -0.300 27.344 27.740 -0.160 0.000 2.070 246 C HN 0.649 nan 8.230 nan 0.000 0.445 247 L N 6.481 127.685 121.223 -0.032 0.000 2.319 247 L HA 0.468 4.811 4.340 0.005 0.000 0.280 247 L C 1.296 178.203 176.870 0.063 0.000 1.099 247 L CA 0.170 55.016 54.840 0.009 0.000 0.828 247 L CB 0.752 42.763 42.059 -0.079 0.000 1.150 247 L HN 0.867 nan 8.230 nan 0.000 0.442 248 G N 1.940 110.773 108.800 0.055 0.000 2.546 248 G HA2 0.285 4.248 3.960 0.005 0.000 0.239 248 G HA3 0.285 4.248 3.960 0.005 0.000 0.239 248 G C -0.002 174.945 174.900 0.078 0.000 1.476 248 G CA -0.302 44.820 45.100 0.036 0.000 1.064 248 G HN 0.650 nan 8.290 nan 0.000 0.561 249 S N -1.465 114.236 115.700 0.002 0.000 2.601 249 S HA 0.547 5.020 4.470 0.005 0.000 0.271 249 S C -0.980 173.527 174.600 -0.154 0.000 1.305 249 S CA -0.468 57.764 58.200 0.055 0.000 1.022 249 S CB 1.116 64.343 63.200 0.044 0.000 0.940 249 S HN 0.280 nan 8.310 nan 0.000 0.525 250 F N 0.837 120.840 119.950 0.088 0.000 2.451 250 F HA 0.305 4.834 4.527 0.004 0.000 0.367 250 F C 0.531 176.402 175.800 0.118 0.000 1.100 250 F CA -0.573 57.493 58.000 0.110 0.000 1.171 250 F CB 1.204 40.273 39.000 0.116 0.000 1.405 250 F HN 0.526 nan 8.300 nan 0.000 0.482 251 T N 2.300 116.940 114.554 0.144 0.000 2.817 251 T HA 0.118 4.471 4.350 0.005 0.000 0.293 251 T C -0.136 174.643 174.700 0.133 0.000 0.964 251 T CA -0.348 61.826 62.100 0.123 0.000 1.085 251 T CB 0.485 69.401 68.868 0.081 0.000 0.921 251 T HN 0.474 nan 8.240 nan 0.000 0.502 252 D N 0.876 121.351 120.400 0.126 0.000 2.689 252 D HA -0.146 4.497 4.640 0.005 0.000 0.237 252 D C -0.502 175.880 176.300 0.135 0.000 1.148 252 D CA 0.412 54.479 54.000 0.111 0.000 0.656 252 D CB -1.536 39.312 40.800 0.080 0.000 1.050 252 D HN 0.492 nan 8.370 nan 0.000 0.426 253 C N 2.160 121.577 119.300 0.196 0.000 2.250 253 C HA 0.326 4.789 4.460 0.005 0.000 0.319 253 C C -1.622 173.511 174.990 0.238 0.000 1.124 253 C CA -1.421 57.750 59.018 0.254 0.000 1.527 253 C CB 0.570 28.536 27.740 0.377 0.000 2.001 253 C HN 0.209 nan 8.230 nan 0.000 0.435 254 P HA 0.168 nan 4.420 nan 0.000 0.276 254 P C 0.498 177.675 177.300 -0.206 0.000 1.243 254 P CA 0.079 63.181 63.100 0.003 0.000 0.768 254 P CB 0.916 32.616 31.700 -0.001 0.000 0.856 255 R N 3.723 124.036 120.500 -0.311 0.000 2.090 255 R HA -0.055 4.288 4.340 0.005 0.000 0.228 255 R C 0.406 176.443 176.300 -0.438 0.000 1.110 255 R CA 0.720 56.392 56.100 -0.713 0.000 0.973 255 R CB -0.298 29.809 30.300 -0.321 0.000 0.869 255 R HN 0.371 nan 8.270 nan 0.000 0.440 256 K N 1.182 121.459 120.400 -0.206 0.000 3.278 256 K HA -0.200 4.123 4.320 0.005 0.000 0.270 256 K C -0.683 175.855 176.600 -0.104 0.000 0.955 256 K CA 0.743 56.957 56.287 -0.121 0.000 0.723 256 K CB -0.773 31.668 32.500 -0.099 0.000 1.382 256 K HN 0.409 nan 8.250 nan 0.000 0.461 257 E N -3.246 116.904 120.200 -0.083 0.000 3.916 257 E HA -0.188 4.165 4.350 0.005 0.000 0.331 257 E C 0.091 176.663 176.600 -0.047 0.000 0.729 257 E CA 1.371 57.741 56.400 -0.049 0.000 1.222 257 E CB -1.631 28.047 29.700 -0.036 0.000 1.633 257 E HN 0.408 nan 8.360 nan 0.000 0.437 258 V N 0.844 120.707 119.914 -0.086 0.000 2.720 258 V HA 0.092 4.214 4.120 0.005 0.000 0.307 258 V C 1.920 178.033 176.094 0.031 0.000 1.071 258 V CA 1.135 63.410 62.300 -0.042 0.000 1.199 258 V CB 1.225 33.018 31.823 -0.051 0.000 0.900 258 V HN 0.426 nan 8.190 nan 0.000 0.494 259 A N 4.041 126.874 122.820 0.022 0.000 2.067 259 A HA 0.013 4.336 4.320 0.005 0.000 0.217 259 A C 0.893 178.644 177.584 0.278 0.000 1.156 259 A CA 0.699 52.792 52.037 0.092 0.000 0.683 259 A CB -0.385 18.636 19.000 0.036 0.000 0.808 259 A HN 0.927 nan 8.150 nan 0.000 0.455 260 H N -0.015 119.114 119.070 0.099 0.000 2.457 260 H HA 0.398 4.957 4.556 0.005 0.000 0.335 260 H C 0.240 175.674 175.328 0.177 0.000 1.115 260 H CA -0.405 55.707 56.048 0.107 0.000 1.219 260 H CB 1.500 31.315 29.762 0.088 0.000 1.471 260 H HN 0.392 nan 8.280 nan 0.000 0.491 261 S N 2.065 117.908 115.700 0.238 0.000 2.608 261 S HA -0.011 4.462 4.470 0.005 0.000 0.261 261 S C 1.187 175.828 174.600 0.069 0.000 1.314 261 S CA -0.709 57.620 58.200 0.215 0.000 0.992 261 S CB 1.047 64.320 63.200 0.121 0.000 0.935 261 S HN 0.495 nan 8.310 nan 0.000 0.564 262 L N 1.127 122.293 121.223 -0.096 0.000 2.093 262 L HA 0.021 4.364 4.340 0.005 0.000 0.208 262 L C 2.506 179.334 176.870 -0.070 0.000 1.085 262 L CA 1.806 56.434 54.840 -0.352 0.000 0.755 262 L CB -1.268 40.507 42.059 -0.473 0.000 0.904 262 L HN 0.906 nan 8.230 nan 0.000 0.435 263 E N -0.945 119.238 120.200 -0.028 0.000 2.110 263 E HA -0.277 4.076 4.350 0.005 0.000 0.193 263 E C 2.277 178.855 176.600 -0.036 0.000 0.988 263 E CA 1.169 57.542 56.400 -0.044 0.000 0.804 263 E CB -0.181 29.466 29.700 -0.089 0.000 0.745 263 E HN 0.409 nan 8.360 nan 0.000 0.458 264 R N 0.902 121.383 120.500 -0.031 0.000 2.075 264 R HA -0.125 4.218 4.340 0.005 0.000 0.232 264 R C 2.249 178.540 176.300 -0.015 0.000 1.126 264 R CA 1.104 57.175 56.100 -0.049 0.000 0.963 264 R CB -0.131 30.116 30.300 -0.089 0.000 0.858 264 R HN 0.136 nan 8.270 nan 0.000 0.435 265 I N 0.016 120.582 120.570 -0.008 0.000 2.163 265 I HA -0.263 3.910 4.170 0.005 0.000 0.240 265 I C 1.878 177.995 176.117 0.000 0.000 1.081 265 I CA 1.298 62.595 61.300 -0.004 0.000 1.353 265 I CB -0.332 37.580 38.000 -0.146 0.000 1.054 265 I HN 0.113 nan 8.210 nan 0.000 0.407 266 F N 1.128 121.027 119.950 -0.084 0.000 2.171 266 F HA -0.125 4.404 4.527 0.004 0.000 0.300 266 F C 2.559 178.340 175.800 -0.030 0.000 1.090 266 F CA 1.577 59.527 58.000 -0.083 0.000 1.293 266 F CB -1.188 37.691 39.000 -0.203 0.000 1.013 266 F HN 0.031 nan 8.300 nan 0.000 0.486 267 G N -0.768 108.088 108.800 0.094 0.000 2.442 267 G HA2 -0.310 3.653 3.960 0.005 0.000 0.219 267 G HA3 -0.310 3.653 3.960 0.005 0.000 0.219 267 G C 1.567 176.477 174.900 0.016 0.000 1.141 267 G CA 1.026 46.126 45.100 0.001 0.000 0.763 267 G HN 0.419 nan 8.290 nan 0.000 0.554 268 E N -0.819 119.404 120.200 0.038 0.000 2.072 268 E HA -0.128 4.225 4.350 0.005 0.000 0.191 268 E C 2.133 178.708 176.600 -0.042 0.000 0.985 268 E CA 0.634 57.026 56.400 -0.013 0.000 0.801 268 E CB -0.193 29.501 29.700 -0.010 0.000 0.750 268 E HN 0.558 nan 8.360 nan 0.000 0.452 269 Y N 0.260 120.547 120.300 -0.021 0.000 2.200 269 Y HA -0.106 4.447 4.550 0.005 0.000 0.290 269 Y C 2.346 178.243 175.900 -0.006 0.000 1.137 269 Y CA 1.287 59.381 58.100 -0.011 0.000 1.163 269 Y CB -0.445 38.001 38.460 -0.022 0.000 0.988 269 Y HN 0.169 nan 8.280 nan 0.000 0.518 270 A N -0.080 122.829 122.820 0.149 0.000 1.933 270 A HA -0.143 4.180 4.320 0.005 0.000 0.218 270 A C 2.406 179.998 177.584 0.012 0.000 1.175 270 A CA 1.755 53.832 52.037 0.067 0.000 0.628 270 A CB -1.200 17.820 19.000 0.034 0.000 0.814 270 A HN 0.406 nan 8.150 nan 0.000 0.444 271 A N -0.227 122.588 122.820 -0.009 0.000 1.930 271 A HA 0.197 4.520 4.320 0.005 0.000 0.217 271 A C 2.444 180.008 177.584 -0.034 0.000 1.175 271 A CA 1.881 53.903 52.037 -0.027 0.000 0.627 271 A CB -0.852 18.125 19.000 -0.038 0.000 0.815 271 A HN 1.022 nan 8.150 nan 0.000 0.443 272 A N 0.436 123.222 122.820 -0.057 0.000 1.969 272 A HA -0.002 4.321 4.320 0.005 0.000 0.218 272 A C 1.967 179.520 177.584 -0.051 0.000 1.169 272 A CA 1.393 53.383 52.037 -0.079 0.000 0.635 272 A CB -0.665 18.242 19.000 -0.156 0.000 0.810 272 A HN 0.989 nan 8.150 nan 0.000 0.445 273 I N -4.515 116.039 120.570 -0.027 0.000 3.883 273 I HA 0.254 4.427 4.170 0.005 0.000 0.326 273 I C -0.065 176.053 176.117 0.001 0.000 1.283 273 I CA 0.412 61.703 61.300 -0.015 0.000 1.161 273 I CB -0.339 37.659 38.000 -0.003 0.000 1.012 273 I HN 0.250 nan 8.210 nan 0.000 0.421 274 E N 0.893 121.095 120.200 0.004 0.000 2.320 274 E HA -0.130 4.222 4.350 0.005 0.000 0.234 274 E C -0.810 175.814 176.600 0.040 0.000 1.183 274 E CA 0.077 56.489 56.400 0.021 0.000 0.713 274 E CB -1.345 28.369 29.700 0.024 0.000 1.226 274 E HN 0.419 nan 8.360 nan 0.000 0.382 275 V N 0.881 120.808 119.914 0.021 0.000 2.604 275 V HA 0.412 4.535 4.120 0.005 0.000 0.305 275 V C -1.811 174.260 176.094 -0.039 0.000 1.043 275 V CA -1.750 60.560 62.300 0.016 0.000 0.888 275 V CB 1.899 33.735 31.823 0.021 0.000 0.995 275 V HN 0.052 nan 8.190 nan 0.000 0.429 276 P HA 0.232 nan 4.420 nan 0.000 0.269 276 P C -1.039 176.209 177.300 -0.087 0.000 1.215 276 P CA -0.263 62.727 63.100 -0.182 0.000 0.780 276 P CB 1.129 32.629 31.700 -0.334 0.000 0.898 277 L N 3.422 124.505 121.223 -0.234 0.000 2.356 277 L HA 0.490 4.832 4.340 0.005 0.000 0.277 277 L C -1.314 175.302 176.870 -0.424 0.000 0.996 277 L CA -0.800 53.911 54.840 -0.215 0.000 0.822 277 L CB 0.957 42.877 42.059 -0.232 0.000 1.256 277 L HN 0.245 nan 8.230 nan 0.000 0.413 278 Y N 3.929 124.096 120.300 -0.222 0.000 2.587 278 Y HA 0.728 5.281 4.550 0.005 0.000 0.337 278 Y C 0.080 175.940 175.900 -0.066 0.000 1.065 278 Y CA -0.444 57.572 58.100 -0.140 0.000 1.126 278 Y CB 1.684 40.099 38.460 -0.075 0.000 1.279 278 Y HN 0.753 nan 8.280 nan 0.000 0.489 279 H N -1.868 117.156 119.070 -0.077 0.000 2.928 279 H HA 0.352 4.911 4.556 0.005 0.000 0.285 279 H C -0.643 174.664 175.328 -0.035 0.000 1.438 279 H CA -1.570 54.397 56.048 -0.135 0.000 1.176 279 H CB 0.651 30.234 29.762 -0.298 0.000 1.864 279 H HN 0.901 nan 8.280 nan 0.000 0.567 280 H N -1.530 117.428 119.070 -0.187 0.000 2.992 280 H HA -0.175 4.384 4.556 0.005 0.000 0.266 280 H C -0.212 175.071 175.328 -0.075 0.000 1.200 280 H CA 0.355 56.282 56.048 -0.202 0.000 1.135 280 H CB -1.088 28.465 29.762 -0.349 0.000 1.282 280 H HN 0.344 nan 8.280 nan 0.000 0.351 281 L N 3.484 124.747 121.223 0.067 0.000 2.455 281 L HA 0.137 4.480 4.340 0.005 0.000 0.272 281 L C -1.560 175.328 176.870 0.030 0.000 1.174 281 L CA -1.090 53.763 54.840 0.021 0.000 0.869 281 L CB 0.523 42.554 42.059 -0.047 0.000 1.130 281 L HN -0.091 nan 8.230 nan 0.000 0.474 282 P HA 0.080 nan 4.420 nan 0.000 0.220 282 P C -0.918 176.403 177.300 0.035 0.000 1.806 282 P CA -0.050 63.065 63.100 0.024 0.000 0.976 282 P CB 0.239 31.950 31.700 0.018 0.000 1.952 283 S N 0.610 116.333 115.700 0.038 0.000 2.571 283 S HA 0.807 5.280 4.470 0.005 0.000 0.284 283 S C -0.181 174.443 174.600 0.040 0.000 1.128 283 S CA 0.054 58.286 58.200 0.054 0.000 0.970 283 S CB 1.344 64.638 63.200 0.157 0.000 1.039 283 S HN 0.504 nan 8.310 nan 0.000 0.485 284 G N 2.257 111.072 108.800 0.025 0.000 2.347 284 G HA2 0.421 4.384 3.960 0.005 0.000 0.224 284 G HA3 0.421 4.384 3.960 0.005 0.000 0.224 284 G C 0.252 175.222 174.900 0.118 0.000 1.318 284 G CA 0.029 45.187 45.100 0.096 0.000 1.016 284 G HN 1.386 nan 8.290 nan 0.000 0.469 285 A N -0.220 122.715 122.820 0.191 0.000 2.238 285 A HA 0.658 4.981 4.320 0.005 0.000 0.210 285 A C 1.484 179.141 177.584 0.122 0.000 1.179 285 A CA 1.857 54.042 52.037 0.247 0.000 0.827 285 A CB -0.556 18.562 19.000 0.196 0.000 0.856 285 A HN 1.864 nan 8.150 nan 0.000 0.488 286 G N -2.041 106.796 108.800 0.063 0.000 2.574 286 G HA2 0.431 4.394 3.960 0.005 0.000 0.248 286 G HA3 0.431 4.394 3.960 0.005 0.000 0.248 286 G C 1.233 176.146 174.900 0.021 0.000 1.422 286 G CA 0.207 45.334 45.100 0.045 0.000 1.051 286 G HN 0.468 nan 8.290 nan 0.000 0.560 287 A N -1.422 121.410 122.820 0.019 0.000 1.933 287 A HA 0.028 4.351 4.320 0.005 0.000 0.218 287 A C 1.488 179.070 177.584 -0.004 0.000 1.175 287 A CA 1.090 53.134 52.037 0.012 0.000 0.628 287 A CB -0.304 18.706 19.000 0.015 0.000 0.814 287 A HN 0.433 nan 8.150 nan 0.000 0.444 288 Q N 0.515 120.310 119.800 -0.007 0.000 2.406 288 Q HA 0.220 4.563 4.340 0.005 0.000 0.242 288 Q C -1.121 174.857 176.000 -0.036 0.000 1.036 288 Q CA -0.049 55.745 55.803 -0.015 0.000 0.904 288 Q CB 0.385 29.119 28.738 -0.008 0.000 1.244 288 Q HN 0.437 nan 8.270 nan 0.000 0.478 289 N N 2.618 121.278 118.700 -0.067 0.000 2.711 289 N HA 0.078 4.821 4.740 0.005 0.000 0.263 289 N C -1.194 174.251 175.510 -0.108 0.000 1.667 289 N CA -0.304 52.666 53.050 -0.133 0.000 0.785 289 N CB 0.479 38.786 38.487 -0.300 0.000 1.231 289 N HN 0.167 nan 8.380 nan 0.000 0.503 290 R N 0.573 121.056 120.500 -0.028 0.000 2.438 290 R HA 0.425 4.768 4.340 0.005 0.000 0.287 290 R C 0.245 176.551 176.300 0.010 0.000 1.077 290 R CA -0.382 55.719 56.100 0.001 0.000 1.034 290 R CB 0.192 30.530 30.300 0.062 0.000 0.993 290 R HN 0.420 nan 8.270 nan 0.000 0.459 291 A N 4.763 127.547 122.820 -0.059 0.000 2.462 291 A HA 0.324 4.647 4.320 0.005 0.000 0.243 291 A C -0.214 177.342 177.584 -0.048 0.000 1.076 291 A CA -0.242 51.704 52.037 -0.153 0.000 0.773 291 A CB 0.219 19.091 19.000 -0.214 0.000 1.010 291 A HN 0.758 nan 8.150 nan 0.000 0.493 292 W N 0.980 122.131 121.300 -0.248 0.000 3.033 292 W HA 0.573 5.235 4.660 0.004 0.000 0.336 292 W C -3.204 172.997 176.519 -0.531 0.000 1.173 292 W CA -2.903 54.105 57.345 -0.561 0.000 1.185 292 W CB 1.197 30.339 29.460 -0.531 0.000 1.425 292 W HN 0.416 nan 8.180 nan 0.000 0.536 293 P HA 0.070 nan 4.420 nan 0.000 0.281 293 P C -1.166 176.083 177.300 -0.085 0.000 1.286 293 P CA 0.309 63.194 63.100 -0.358 0.000 0.772 293 P CB 0.641 31.994 31.700 -0.578 0.000 0.862 294 Y N 3.249 123.480 120.300 -0.115 0.000 2.359 294 Y HA 0.384 4.937 4.550 0.005 0.000 0.334 294 Y C 1.614 177.451 175.900 -0.104 0.000 1.058 294 Y CA 1.537 59.636 58.100 -0.002 0.000 1.244 294 Y CB 0.346 38.757 38.460 -0.082 0.000 1.187 294 Y HN 0.812 nan 8.280 nan 0.000 0.510 295 G N 4.067 112.547 108.800 -0.533 0.000 2.176 295 G HA2 -0.324 3.639 3.960 0.005 0.000 0.253 295 G HA3 -0.324 3.639 3.960 0.005 0.000 0.253 295 G C 0.204 174.891 174.900 -0.355 0.000 0.979 295 G CA 0.219 44.850 45.100 -0.782 0.000 0.641 295 G HN 0.656 nan 8.290 nan 0.000 0.530 296 K N 1.265 121.542 120.400 -0.205 0.000 2.218 296 K HA 0.500 4.823 4.320 0.005 0.000 0.276 296 K C 0.467 177.020 176.600 -0.078 0.000 1.022 296 K CA -0.065 56.162 56.287 -0.100 0.000 0.946 296 K CB 0.355 32.790 32.500 -0.109 0.000 1.000 296 K HN 0.051 nan 8.250 nan 0.000 0.468 297 T N 2.291 116.840 114.554 -0.008 0.000 2.902 297 T HA 0.273 4.626 4.350 0.005 0.000 0.301 297 T C -0.326 174.407 174.700 0.055 0.000 1.012 297 T CA -0.076 62.032 62.100 0.013 0.000 1.151 297 T CB 0.825 69.715 68.868 0.035 0.000 0.946 297 T HN 0.648 nan 8.240 nan 0.000 0.542 298 A N 2.932 125.770 122.820 0.029 0.000 2.527 298 A HA 0.807 5.130 4.320 0.005 0.000 0.293 298 A C -1.021 176.572 177.584 0.014 0.000 1.117 298 A CA -0.741 51.343 52.037 0.078 0.000 0.723 298 A CB 1.639 20.689 19.000 0.083 0.000 1.313 298 A HN 0.623 nan 8.150 nan 0.000 0.411 299 V N 1.006 120.928 119.914 0.013 0.000 2.487 299 V HA 0.520 4.643 4.120 0.005 0.000 0.298 299 V C -1.122 174.921 176.094 -0.085 0.000 1.028 299 V CA -0.436 61.844 62.300 -0.033 0.000 0.860 299 V CB 1.332 33.143 31.823 -0.020 0.000 0.991 299 V HN 0.744 nan 8.190 nan 0.000 0.427 300 L N 4.505 125.641 121.223 -0.145 0.000 2.305 300 L HA 0.741 5.084 4.340 0.005 0.000 0.284 300 L C -0.446 176.308 176.870 -0.193 0.000 1.013 300 L CA 0.224 54.895 54.840 -0.282 0.000 0.819 300 L CB 1.228 42.992 42.059 -0.491 0.000 1.227 300 L HN 0.865 nan 8.230 nan 0.000 0.417 301 E N 3.262 123.395 120.200 -0.111 0.000 2.397 301 E HA 0.503 4.856 4.350 0.005 0.000 0.293 301 E C 0.278 176.922 176.600 0.073 0.000 0.930 301 E CA 0.129 56.542 56.400 0.022 0.000 0.793 301 E CB 1.053 30.755 29.700 0.002 0.000 1.259 301 E HN 0.859 nan 8.360 nan 0.000 0.406 302 G N 4.394 113.281 108.800 0.145 0.000 2.634 302 G HA2 -0.404 3.559 3.960 0.005 0.000 0.318 302 G HA3 -0.404 3.559 3.960 0.005 0.000 0.318 302 G C 0.402 175.410 174.900 0.181 0.000 1.207 302 G CA 0.811 45.987 45.100 0.127 0.000 0.987 302 G HN 0.838 nan 8.290 nan 0.000 0.547 303 N N 1.108 119.872 118.700 0.107 0.000 2.273 303 N HA 0.256 4.999 4.740 0.005 0.000 0.231 303 N C 0.371 175.916 175.510 0.058 0.000 1.134 303 N CA 0.109 53.223 53.050 0.105 0.000 0.856 303 N CB 0.384 38.916 38.487 0.074 0.000 1.068 303 N HN 0.586 nan 8.380 nan 0.000 0.510 304 R N 0.267 120.782 120.500 0.026 0.000 2.725 304 R HA 0.404 4.747 4.340 0.005 0.000 0.277 304 R C -1.403 174.854 176.300 -0.071 0.000 0.987 304 R CA -0.834 55.250 56.100 -0.027 0.000 0.901 304 R CB 1.990 32.260 30.300 -0.049 0.000 1.207 304 R HN 0.175 nan 8.270 nan 0.000 0.463 305 L N 2.492 123.670 121.223 -0.076 0.000 2.296 305 L HA 0.537 4.880 4.340 0.005 0.000 0.286 305 L C -0.665 176.170 176.870 -0.058 0.000 1.023 305 L CA -0.046 54.752 54.840 -0.070 0.000 0.812 305 L CB 0.936 42.964 42.059 -0.052 0.000 1.223 305 L HN 0.483 nan 8.230 nan 0.000 0.421 306 R N 3.861 124.334 120.500 -0.045 0.000 2.795 306 R HA 0.755 5.098 4.340 0.005 0.000 0.275 306 R C -1.623 174.718 176.300 0.068 0.000 0.981 306 R CA -0.615 55.394 56.100 -0.152 0.000 0.917 306 R CB 1.825 32.032 30.300 -0.154 0.000 1.202 306 R HN 0.782 nan 8.270 nan 0.000 0.469 307 W N 0.000 121.328 121.300 0.047 0.000 2.388 307 W HA 0.000 4.663 4.660 0.004 0.000 0.303 307 W CA 0.000 57.383 57.345 0.063 0.000 1.226 307 W CB 0.000 29.478 29.460 0.029 0.000 1.126 307 W HN 0.000 nan 8.180 nan 0.000 0.535