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 2qjk_1_O DATA FIRST_RESID 9 DATA SEQUENCE GTRRDFLYYA TAGAGAVATG AAVWPLINQM NPSADVQALA SIFVDVSSVE DATA SEQUENCE PGVQLTVKFL GKPIFIRRRT EADIELGRSV QLGQLVDTNA RNANIDAGAE DATA SEQUENCE ATDQNRTLDE AGEWLVMWGV CTHLGcSPIG GVSGDFGGWF CPcHGSHYDS DATA SEQUENCE AGRIRKGPAP ENLPIPLAKF IDETTIQLG 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 9 G HA2 0.000 nan 3.960 nan 0.000 0.244 9 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 9 G C 0.000 174.893 174.900 -0.011 0.000 0.946 9 G CA 0.000 45.091 45.100 -0.015 0.000 0.502 10 T N 1.695 116.256 114.554 0.011 0.000 3.273 10 T HA 0.230 4.581 4.350 0.000 0.000 0.254 10 T C 1.877 176.627 174.700 0.083 0.000 1.002 10 T CA 0.061 62.192 62.100 0.052 0.000 0.913 10 T CB 0.087 68.993 68.868 0.063 0.000 1.056 10 T HN 0.332 nan 8.240 nan 0.000 0.576 11 R N 1.527 122.053 120.500 0.043 0.000 2.055 11 R HA 0.069 4.409 4.340 0.000 0.000 0.226 11 R C 2.668 179.034 176.300 0.109 0.000 1.135 11 R CA 0.795 56.935 56.100 0.065 0.000 0.959 11 R CB -0.208 30.108 30.300 0.028 0.000 0.854 11 R HN 0.340 nan 8.270 nan 0.000 0.431 12 R N 1.224 121.725 120.500 0.002 0.000 2.073 12 R HA -0.079 4.261 4.340 0.000 0.000 0.229 12 R C 1.321 177.482 176.300 -0.231 0.000 1.120 12 R CA 2.022 58.063 56.100 -0.097 0.000 0.967 12 R CB -0.465 29.686 30.300 -0.248 0.000 0.862 12 R HN 0.048 nan 8.270 nan 0.000 0.436 13 D N 0.064 120.342 120.400 -0.203 0.000 2.149 13 D HA -0.183 4.458 4.640 0.000 0.000 0.198 13 D C 1.558 177.977 176.300 0.198 0.000 0.990 13 D CA 1.171 55.113 54.000 -0.097 0.000 0.839 13 D CB -0.131 40.705 40.800 0.059 0.000 0.948 13 D HN 0.291 nan 8.370 nan 0.000 0.460 14 F N 0.571 120.579 119.950 0.098 0.000 2.051 14 F HA -0.154 4.373 4.527 0.000 0.000 0.296 14 F C 1.979 177.877 175.800 0.164 0.000 1.122 14 F CA 1.056 59.144 58.000 0.147 0.000 1.201 14 F CB -0.855 38.193 39.000 0.080 0.000 0.978 14 F HN 0.029 nan 8.300 nan 0.000 0.472 15 L N 0.017 121.274 121.223 0.058 0.000 1.978 15 L HA -0.306 4.035 4.340 0.000 0.000 0.218 15 L C 2.339 179.216 176.870 0.012 0.000 1.075 15 L CA 2.053 56.886 54.840 -0.013 0.000 0.767 15 L CB -1.469 40.706 42.059 0.193 0.000 0.890 15 L HN 0.258 nan 8.230 nan 0.000 0.434 16 Y N -1.337 118.856 120.300 -0.178 0.000 2.193 16 Y HA -0.295 4.255 4.550 0.000 0.000 0.285 16 Y C 2.435 178.098 175.900 -0.395 0.000 1.166 16 Y CA 1.711 59.635 58.100 -0.292 0.000 1.181 16 Y CB -1.124 37.113 38.460 -0.371 0.000 0.976 16 Y HN 0.281 nan 8.280 nan 0.000 0.520 17 Y N -1.724 118.585 120.300 0.016 0.000 2.475 17 Y HA 0.150 4.700 4.550 0.000 0.000 0.289 17 Y C 2.335 178.134 175.900 -0.168 0.000 1.121 17 Y CA 0.410 58.474 58.100 -0.060 0.000 1.257 17 Y CB -0.588 37.852 38.460 -0.033 0.000 1.026 17 Y HN 0.042 nan 8.280 nan 0.000 0.555 18 A N -1.057 121.629 122.820 -0.223 0.000 1.970 18 A HA -0.084 4.237 4.320 0.000 0.000 0.216 18 A C 2.242 179.735 177.584 -0.152 0.000 1.170 18 A CA 1.874 53.736 52.037 -0.292 0.000 0.645 18 A CB -0.893 17.752 19.000 -0.591 0.000 0.816 18 A HN 0.317 nan 8.150 nan 0.000 0.447 19 T N 0.049 114.518 114.554 -0.141 0.000 2.612 19 T HA 0.036 4.386 4.350 0.000 0.000 0.259 19 T C 2.287 176.935 174.700 -0.088 0.000 1.065 19 T CA 1.671 63.703 62.100 -0.113 0.000 1.167 19 T CB -0.505 68.276 68.868 -0.145 0.000 0.863 19 T HN 0.558 nan 8.240 nan 0.000 0.407 20 A N 1.140 123.903 122.820 -0.094 0.000 1.997 20 A HA -0.053 4.267 4.320 0.000 0.000 0.221 20 A C 2.450 180.024 177.584 -0.017 0.000 1.172 20 A CA 2.242 54.244 52.037 -0.058 0.000 0.645 20 A CB -1.414 17.556 19.000 -0.051 0.000 0.813 20 A HN 0.559 nan 8.150 nan 0.000 0.454 21 G N -0.646 108.149 108.800 -0.008 0.000 2.453 21 G HA2 -0.010 3.950 3.960 0.000 0.000 0.215 21 G HA3 -0.010 3.950 3.960 0.000 0.000 0.215 21 G C 1.814 176.708 174.900 -0.010 0.000 1.201 21 G CA 1.536 46.637 45.100 0.002 0.000 0.784 21 G HN 0.883 nan 8.290 nan 0.000 0.545 22 A N 0.918 123.723 122.820 -0.025 0.000 1.908 22 A HA 0.093 4.413 4.320 0.000 0.000 0.218 22 A C 2.697 180.271 177.584 -0.017 0.000 1.181 22 A CA 2.287 54.312 52.037 -0.020 0.000 0.627 22 A CB -1.244 17.739 19.000 -0.028 0.000 0.818 22 A HN 0.624 nan 8.150 nan 0.000 0.445 23 G N -0.322 108.463 108.800 -0.025 0.000 2.586 23 G HA2 -0.119 3.842 3.960 0.000 0.000 0.218 23 G HA3 -0.119 3.842 3.960 0.000 0.000 0.218 23 G C 1.855 176.750 174.900 -0.009 0.000 1.216 23 G CA 2.142 47.228 45.100 -0.023 0.000 0.786 23 G HN 0.969 nan 8.290 nan 0.000 0.583 24 A N -0.046 122.771 122.820 -0.005 0.000 1.896 24 A HA -0.113 4.207 4.320 0.000 0.000 0.220 24 A C 2.664 180.252 177.584 0.007 0.000 1.206 24 A CA 2.783 54.823 52.037 0.004 0.000 0.647 24 A CB -1.033 17.973 19.000 0.009 0.000 0.828 24 A HN 0.482 nan 8.150 nan 0.000 0.455 25 V N -0.185 119.732 119.914 0.004 0.000 2.231 25 V HA -0.346 3.774 4.120 0.000 0.000 0.250 25 V C 3.028 179.130 176.094 0.013 0.000 1.058 25 V CA 2.509 64.813 62.300 0.006 0.000 1.022 25 V CB -1.645 30.180 31.823 0.003 0.000 0.640 25 V HN 0.713 nan 8.190 nan 0.000 0.445 26 A N -0.332 122.494 122.820 0.010 0.000 1.841 26 A HA -0.290 4.030 4.320 0.000 0.000 0.216 26 A C 2.374 179.970 177.584 0.021 0.000 1.199 26 A CA 2.969 55.014 52.037 0.014 0.000 0.621 26 A CB -1.451 17.552 19.000 0.004 0.000 0.835 26 A HN 0.507 nan 8.150 nan 0.000 0.445 27 T N -0.233 114.330 114.554 0.015 0.000 2.635 27 T HA -0.264 4.086 4.350 0.000 0.000 0.265 27 T C 1.854 176.576 174.700 0.036 0.000 1.058 27 T CA 2.292 64.404 62.100 0.019 0.000 1.162 27 T CB -0.963 67.913 68.868 0.013 0.000 0.859 27 T HN 0.695 nan 8.240 nan 0.000 0.449 28 G N 0.692 109.517 108.800 0.042 0.000 2.402 28 G HA2 0.022 3.982 3.960 0.000 0.000 0.216 28 G HA3 0.022 3.982 3.960 0.000 0.000 0.216 28 G C 1.839 176.801 174.900 0.105 0.000 1.162 28 G CA 0.909 46.049 45.100 0.067 0.000 0.777 28 G HN 0.647 nan 8.290 nan 0.000 0.539 29 A N 0.919 123.789 122.820 0.083 0.000 2.032 29 A HA 0.198 4.518 4.320 0.000 0.000 0.221 29 A C 2.680 180.330 177.584 0.110 0.000 1.165 29 A CA 2.315 54.415 52.037 0.105 0.000 0.645 29 A CB -0.506 18.533 19.000 0.065 0.000 0.807 29 A HN 0.707 nan 8.150 nan 0.000 0.453 30 A N -0.739 122.126 122.820 0.074 0.000 1.850 30 A HA 0.134 4.454 4.320 0.000 0.000 0.212 30 A C 2.164 179.776 177.584 0.047 0.000 1.208 30 A CA 1.332 53.396 52.037 0.044 0.000 0.609 30 A CB -1.010 18.005 19.000 0.025 0.000 0.860 30 A HN 0.373 nan 8.150 nan 0.000 0.448 31 V N -0.515 119.439 119.914 0.067 0.000 2.250 31 V HA -0.345 3.775 4.120 0.000 0.000 0.250 31 V C 2.241 178.398 176.094 0.106 0.000 1.060 31 V CA 2.177 64.520 62.300 0.072 0.000 1.030 31 V CB -1.199 30.678 31.823 0.090 0.000 0.643 31 V HN 0.804 nan 8.190 nan 0.000 0.445 32 W N 2.604 123.898 121.300 -0.009 0.000 2.289 32 W HA -0.221 4.439 4.660 0.000 0.000 0.331 32 W C -0.136 176.376 176.519 -0.010 0.000 1.283 32 W CA 2.502 59.841 57.345 -0.010 0.000 1.252 32 W CB -1.644 27.810 29.460 -0.009 0.000 1.153 32 W HN 0.306 nan 8.180 nan 0.000 0.467 33 P HA -0.220 nan 4.420 nan 0.000 0.218 33 P C 1.917 178.997 177.300 -0.368 0.000 1.148 33 P CA 1.773 64.581 63.100 -0.487 0.000 0.822 33 P CB -0.514 31.072 31.700 -0.190 0.000 0.784 34 L N -1.313 119.771 121.223 -0.231 0.000 2.201 34 L HA -0.094 4.246 4.340 0.000 0.000 0.212 34 L C 2.683 179.429 176.870 -0.207 0.000 1.105 34 L CA 1.102 55.843 54.840 -0.164 0.000 0.775 34 L CB -0.465 41.541 42.059 -0.088 0.000 0.913 34 L HN -0.071 nan 8.230 nan 0.000 0.440 35 I N -0.915 119.476 120.570 -0.300 0.000 2.364 35 I HA -0.221 3.950 4.170 0.000 0.000 0.241 35 I C 2.272 178.105 176.117 -0.474 0.000 1.082 35 I CA 0.884 62.002 61.300 -0.304 0.000 1.401 35 I CB -0.466 37.412 38.000 -0.203 0.000 1.126 35 I HN 0.305 nan 8.210 nan 0.000 0.429 36 N N 1.385 119.510 118.700 -0.959 0.000 2.192 36 N HA -0.291 4.449 4.740 0.000 0.000 0.188 36 N C 1.886 177.147 175.510 -0.415 0.000 1.013 36 N CA 1.693 54.209 53.050 -0.890 0.000 0.863 36 N CB 0.083 37.758 38.487 -1.353 0.000 0.990 36 N HN 0.431 nan 8.380 nan 0.000 0.430 37 Q N 0.277 119.868 119.800 -0.347 0.000 2.248 37 Q HA -0.137 4.203 4.340 0.000 0.000 0.208 37 Q C 1.740 177.650 176.000 -0.150 0.000 0.984 37 Q CA 1.621 57.302 55.803 -0.204 0.000 0.875 37 Q CB -0.466 28.172 28.738 -0.167 0.000 0.910 37 Q HN 0.463 nan 8.270 nan 0.000 0.433 38 M N 0.252 119.757 119.600 -0.157 0.000 2.492 38 M HA 0.039 4.519 4.480 0.000 0.000 0.262 38 M C -0.043 176.205 176.300 -0.088 0.000 1.090 38 M CA 0.208 55.444 55.300 -0.107 0.000 1.110 38 M CB -0.072 32.471 32.600 -0.096 0.000 1.407 38 M HN 0.306 nan 8.290 nan 0.000 0.470 39 N N 0.492 119.133 118.700 -0.099 0.000 2.371 39 N HA 0.076 4.816 4.740 0.000 0.000 0.243 39 N C -2.421 173.059 175.510 -0.050 0.000 1.287 39 N CA -1.105 51.910 53.050 -0.059 0.000 0.911 39 N CB 0.060 38.525 38.487 -0.037 0.000 1.142 39 N HN -0.120 nan 8.380 nan 0.000 0.451 40 P HA -0.036 nan 4.420 nan 0.000 0.260 40 P C -0.739 176.544 177.300 -0.029 0.000 1.185 40 P CA 0.239 63.319 63.100 -0.033 0.000 0.763 40 P CB 0.311 31.992 31.700 -0.030 0.000 0.776 41 S N 2.626 118.308 115.700 -0.031 0.000 2.584 41 S HA 0.254 4.725 4.470 0.000 0.000 0.270 41 S C 1.567 176.157 174.600 -0.017 0.000 1.346 41 S CA -0.209 57.975 58.200 -0.027 0.000 1.018 41 S CB 0.742 63.925 63.200 -0.027 0.000 0.899 41 S HN 0.509 nan 8.310 nan 0.000 0.542 42 A N 1.117 123.929 122.820 -0.012 0.000 2.186 42 A HA -0.157 4.163 4.320 0.000 0.000 0.219 42 A C 1.825 179.408 177.584 -0.003 0.000 1.159 42 A CA 1.521 53.555 52.037 -0.005 0.000 0.680 42 A CB -0.797 18.201 19.000 -0.002 0.000 0.787 42 A HN 0.948 nan 8.150 nan 0.000 0.467 43 D N -0.978 119.419 120.400 -0.006 0.000 2.271 43 D HA -0.030 4.610 4.640 0.000 0.000 0.206 43 D C 1.681 177.979 176.300 -0.003 0.000 0.967 43 D CA 0.997 54.995 54.000 -0.003 0.000 0.867 43 D CB -0.543 40.254 40.800 -0.004 0.000 0.960 43 D HN 0.220 nan 8.370 nan 0.000 0.509 44 V N 0.911 120.819 119.914 -0.011 0.000 2.488 44 V HA -0.131 3.989 4.120 0.000 0.000 0.246 44 V C 2.147 178.231 176.094 -0.016 0.000 1.046 44 V CA 1.126 63.416 62.300 -0.017 0.000 1.053 44 V CB -0.444 31.363 31.823 -0.027 0.000 0.679 44 V HN 0.172 nan 8.190 nan 0.000 0.458 45 Q N 0.211 120.004 119.800 -0.011 0.000 2.576 45 Q HA 0.044 4.384 4.340 0.000 0.000 0.219 45 Q C 0.882 176.885 176.000 0.005 0.000 0.976 45 Q CA 0.500 56.299 55.803 -0.007 0.000 0.977 45 Q CB -0.234 28.503 28.738 -0.002 0.000 0.988 45 Q HN 0.574 nan 8.270 nan 0.000 0.555 46 A N 1.323 124.148 122.820 0.009 0.000 3.094 46 A HA 0.237 4.557 4.320 0.000 0.000 0.288 46 A C -0.072 177.534 177.584 0.037 0.000 1.519 46 A CA -0.307 51.744 52.037 0.025 0.000 1.227 46 A CB -0.339 18.677 19.000 0.026 0.000 1.175 46 A HN 0.412 nan 8.150 nan 0.000 0.568 47 L N 2.425 123.670 121.223 0.036 0.000 2.515 47 L HA 0.377 4.717 4.340 0.000 0.000 0.281 47 L C 0.817 177.755 176.870 0.113 0.000 1.131 47 L CA -0.301 54.571 54.840 0.053 0.000 0.905 47 L CB 0.246 42.325 42.059 0.034 0.000 1.246 47 L HN 0.655 nan 8.230 nan 0.000 0.463 48 A N 3.638 126.559 122.820 0.169 0.000 2.599 48 A HA 0.705 5.025 4.320 0.000 0.000 0.257 48 A C -0.069 177.672 177.584 0.262 0.000 1.641 48 A CA -0.345 51.809 52.037 0.196 0.000 0.842 48 A CB 0.519 19.633 19.000 0.190 0.000 1.599 48 A HN 0.617 nan 8.150 nan 0.000 0.585 49 S N -0.420 115.385 115.700 0.175 0.000 2.706 49 S HA 0.441 4.911 4.470 0.000 0.000 0.270 49 S C -0.343 174.211 174.600 -0.076 0.000 1.163 49 S CA -0.400 57.794 58.200 -0.010 0.000 1.042 49 S CB 0.729 63.913 63.200 -0.027 0.000 1.079 49 S HN 0.777 nan 8.310 nan 0.000 0.474 50 I N -0.824 119.536 120.570 -0.350 0.000 3.223 50 I HA 0.788 4.959 4.170 0.000 0.000 0.317 50 I C -1.254 174.649 176.117 -0.357 0.000 1.050 50 I CA -0.724 60.476 61.300 -0.168 0.000 1.069 50 I CB 0.766 38.629 38.000 -0.229 0.000 1.406 50 I HN 0.361 nan 8.210 nan 0.000 0.596 51 F N 1.197 121.022 119.950 -0.208 0.000 2.556 51 F HA 0.603 5.130 4.527 0.000 0.000 0.314 51 F C -0.489 175.195 175.800 -0.193 0.000 1.106 51 F CA -0.829 57.050 58.000 -0.202 0.000 0.911 51 F CB 2.131 41.043 39.000 -0.146 0.000 1.190 51 F HN 0.092 nan 8.300 nan 0.000 0.448 52 V N 1.774 121.612 119.914 -0.127 0.000 2.407 52 V HA 0.252 4.372 4.120 0.000 0.000 0.291 52 V C -0.805 175.205 176.094 -0.140 0.000 1.018 52 V CA -0.872 61.345 62.300 -0.138 0.000 0.842 52 V CB 1.627 33.324 31.823 -0.209 0.000 0.996 52 V HN 0.683 nan 8.190 nan 0.000 0.426 53 D N 3.276 123.630 120.400 -0.077 0.000 2.343 53 D HA 0.228 4.868 4.640 0.000 0.000 0.255 53 D C 0.203 176.456 176.300 -0.079 0.000 1.187 53 D CA 0.159 54.117 54.000 -0.070 0.000 0.875 53 D CB 1.799 42.581 40.800 -0.030 0.000 1.136 53 D HN 0.321 nan 8.370 nan 0.000 0.469 54 V N 3.586 123.431 119.914 -0.115 0.000 3.085 54 V HA 0.049 4.169 4.120 0.000 0.000 0.345 54 V C 1.399 177.509 176.094 0.027 0.000 1.397 54 V CA 0.851 63.101 62.300 -0.083 0.000 1.165 54 V CB -0.392 31.258 31.823 -0.288 0.000 1.153 54 V HN 0.702 nan 8.190 nan 0.000 0.495 55 S N 0.609 116.327 115.700 0.030 0.000 2.368 55 S HA -0.145 4.325 4.470 0.000 0.000 0.225 55 S C 1.751 176.409 174.600 0.097 0.000 1.030 55 S CA 1.506 59.750 58.200 0.072 0.000 0.999 55 S CB -0.679 62.548 63.200 0.045 0.000 0.844 55 S HN 0.928 nan 8.310 nan 0.000 0.459 56 S N 0.875 116.620 115.700 0.076 0.000 2.851 56 S HA 0.306 4.777 4.470 0.000 0.000 0.227 56 S C 0.115 174.773 174.600 0.097 0.000 0.958 56 S CA -0.547 57.697 58.200 0.073 0.000 0.990 56 S CB -0.590 62.639 63.200 0.049 0.000 0.790 56 S HN 0.298 nan 8.310 nan 0.000 0.509 57 V N 2.452 122.459 119.914 0.155 0.000 2.311 57 V HA 0.391 4.511 4.120 0.000 0.000 0.275 57 V C -0.158 176.036 176.094 0.166 0.000 1.022 57 V CA -0.713 61.699 62.300 0.187 0.000 0.830 57 V CB 0.587 32.598 31.823 0.313 0.000 1.012 57 V HN 0.264 nan 8.190 nan 0.000 0.452 58 E N 6.820 127.071 120.200 0.085 0.000 2.376 58 E HA 0.357 4.707 4.350 0.000 0.000 0.254 58 E C -2.330 174.265 176.600 -0.008 0.000 1.213 58 E CA -1.675 54.749 56.400 0.040 0.000 0.945 58 E CB 0.166 29.879 29.700 0.021 0.000 1.057 58 E HN 0.418 nan 8.360 nan 0.000 0.479 59 P HA 0.149 nan 4.420 nan 0.000 0.279 59 P C 0.188 177.446 177.300 -0.069 0.000 1.239 59 P CA 0.071 63.108 63.100 -0.106 0.000 0.789 59 P CB 0.980 32.608 31.700 -0.119 0.000 0.933 60 G N 0.688 109.443 108.800 -0.077 0.000 2.141 60 G HA2 -0.139 3.821 3.960 0.000 0.000 0.231 60 G HA3 -0.139 3.821 3.960 0.000 0.000 0.231 60 G C -0.322 174.553 174.900 -0.043 0.000 0.984 60 G CA -0.204 44.859 45.100 -0.061 0.000 0.660 60 G HN 0.534 nan 8.290 nan 0.000 0.525 61 V N 0.693 120.594 119.914 -0.021 0.000 2.555 61 V HA 0.668 4.788 4.120 0.000 0.000 0.302 61 V C 0.250 176.370 176.094 0.043 0.000 1.038 61 V CA -0.654 61.651 62.300 0.008 0.000 0.887 61 V CB 1.896 33.736 31.823 0.028 0.000 0.991 61 V HN 0.443 nan 8.190 nan 0.000 0.434 62 Q N 2.812 122.633 119.800 0.034 0.000 2.274 62 Q HA 0.648 4.988 4.340 0.000 0.000 0.260 62 Q C -1.728 174.301 176.000 0.048 0.000 0.974 62 Q CA -0.793 55.045 55.803 0.059 0.000 0.876 62 Q CB 1.931 30.675 28.738 0.011 0.000 1.297 62 Q HN 0.617 nan 8.270 nan 0.000 0.446 63 L N 3.248 124.521 121.223 0.083 0.000 2.294 63 L HA 0.435 4.776 4.340 0.000 0.000 0.283 63 L C -1.054 175.865 176.870 0.083 0.000 1.015 63 L CA 0.088 54.973 54.840 0.074 0.000 0.831 63 L CB 1.873 43.985 42.059 0.088 0.000 1.217 63 L HN 0.629 nan 8.230 nan 0.000 0.420 64 T N 3.955 118.551 114.554 0.071 0.000 2.749 64 T HA 0.643 4.993 4.350 0.000 0.000 0.287 64 T C -0.396 174.374 174.700 0.118 0.000 0.970 64 T CA -0.415 61.768 62.100 0.139 0.000 0.980 64 T CB 1.313 70.260 68.868 0.133 0.000 0.924 64 T HN 0.253 nan 8.240 nan 0.000 0.456 65 V N 3.392 123.382 119.914 0.128 0.000 2.735 65 V HA 0.473 4.594 4.120 0.000 0.000 0.310 65 V C 0.148 176.317 176.094 0.124 0.000 1.061 65 V CA -1.094 61.259 62.300 0.087 0.000 0.913 65 V CB 2.274 34.111 31.823 0.023 0.000 1.005 65 V HN 0.762 nan 8.190 nan 0.000 0.428 66 K N 3.056 123.532 120.400 0.126 0.000 2.126 66 K HA 0.571 4.891 4.320 0.000 0.000 0.257 66 K C -1.599 175.157 176.600 0.260 0.000 1.007 66 K CA -0.243 56.146 56.287 0.170 0.000 0.928 66 K CB 0.969 33.546 32.500 0.129 0.000 1.013 66 K HN 0.473 nan 8.250 nan 0.000 0.473 67 F N 4.251 124.262 119.950 0.102 0.000 2.652 67 F HA 0.192 4.720 4.527 0.000 0.000 0.320 67 F C -0.716 175.215 175.800 0.218 0.000 1.115 67 F CA -0.800 57.266 58.000 0.110 0.000 1.053 67 F CB 0.243 39.251 39.000 0.013 0.000 1.297 67 F HN 0.633 nan 8.300 nan 0.000 0.471 68 L N 5.924 127.023 121.223 -0.207 0.000 3.976 68 L HA -0.255 4.085 4.340 0.000 0.000 0.418 68 L C 1.234 178.029 176.870 -0.125 0.000 1.177 68 L CA 1.254 55.916 54.840 -0.296 0.000 0.968 68 L CB -1.609 40.111 42.059 -0.565 0.000 1.933 68 L HN 1.530 nan 8.230 nan 0.000 0.976 69 G N -1.393 107.400 108.800 -0.011 0.000 2.205 69 G HA2 -0.303 3.658 3.960 0.000 0.000 0.261 69 G HA3 -0.303 3.658 3.960 0.000 0.000 0.261 69 G C 0.299 175.206 174.900 0.012 0.000 0.980 69 G CA 0.868 45.966 45.100 -0.003 0.000 0.632 69 G HN 0.468 nan 8.290 nan 0.000 0.533 70 K N 1.017 121.450 120.400 0.055 0.000 2.295 70 K HA 0.612 4.932 4.320 0.000 0.000 0.239 70 K C -2.537 174.192 176.600 0.214 0.000 0.991 70 K CA -2.086 54.246 56.287 0.076 0.000 0.845 70 K CB 2.642 35.110 32.500 -0.054 0.000 1.197 70 K HN 0.034 nan 8.250 nan 0.000 0.441 71 P HA 0.254 nan 4.420 nan 0.000 0.276 71 P C -0.797 176.596 177.300 0.155 0.000 1.244 71 P CA -0.126 63.077 63.100 0.170 0.000 0.801 71 P CB 0.968 32.767 31.700 0.166 0.000 1.006 72 I N 1.759 122.408 120.570 0.131 0.000 2.512 72 I HA 0.266 4.437 4.170 0.000 0.000 0.287 72 I C -0.520 175.720 176.117 0.205 0.000 1.069 72 I CA -0.879 60.414 61.300 -0.011 0.000 1.056 72 I CB 1.396 39.294 38.000 -0.171 0.000 1.229 72 I HN 0.106 nan 8.210 nan 0.000 0.429 73 F N 6.861 126.761 119.950 -0.084 0.000 2.394 73 F HA 0.483 5.011 4.527 0.000 0.000 0.340 73 F C 0.387 176.171 175.800 -0.026 0.000 1.105 73 F CA -1.096 56.876 58.000 -0.046 0.000 1.124 73 F CB 0.890 39.811 39.000 -0.133 0.000 1.145 73 F HN 0.152 nan 8.300 nan 0.000 0.505 74 I N 4.172 124.877 120.570 0.226 0.000 2.542 74 I HA 0.288 4.458 4.170 0.000 0.000 0.278 74 I C -0.282 175.989 176.117 0.257 0.000 1.069 74 I CA -0.421 60.999 61.300 0.201 0.000 1.100 74 I CB 1.492 39.566 38.000 0.124 0.000 1.204 74 I HN 0.482 nan 8.210 nan 0.000 0.470 75 R N 5.508 126.182 120.500 0.290 0.000 2.460 75 R HA 0.500 4.840 4.340 0.000 0.000 0.303 75 R C -0.470 175.915 176.300 0.142 0.000 0.968 75 R CA -0.760 55.481 56.100 0.237 0.000 0.889 75 R CB 1.734 32.222 30.300 0.312 0.000 1.123 75 R HN 0.513 nan 8.270 nan 0.000 0.455 76 R N 4.508 124.989 120.500 -0.032 0.000 2.233 76 R HA 0.222 4.562 4.340 0.000 0.000 0.334 76 R C -0.434 175.718 176.300 -0.246 0.000 1.037 76 R CA -0.469 55.372 56.100 -0.431 0.000 0.920 76 R CB 0.548 30.500 30.300 -0.579 0.000 1.137 76 R HN 0.599 nan 8.270 nan 0.000 0.492 77 R N 1.256 121.634 120.500 -0.204 0.000 2.694 77 R HA 0.052 4.392 4.340 0.000 0.000 0.268 77 R C 0.641 176.863 176.300 -0.129 0.000 1.061 77 R CA 0.240 56.274 56.100 -0.110 0.000 1.133 77 R CB 0.735 31.008 30.300 -0.044 0.000 1.020 77 R HN 0.609 nan 8.270 nan 0.000 0.475 78 T N -1.805 112.697 114.554 -0.087 0.000 2.770 78 T HA 0.100 4.451 4.350 0.000 0.000 0.281 78 T C 1.081 175.745 174.700 -0.061 0.000 0.981 78 T CA -0.754 61.300 62.100 -0.077 0.000 0.955 78 T CB 0.912 69.743 68.868 -0.062 0.000 1.060 78 T HN 0.541 nan 8.240 nan 0.000 0.531 79 E N 0.376 120.545 120.200 -0.051 0.000 2.047 79 E HA -0.068 4.282 4.350 0.000 0.000 0.191 79 E C 2.574 179.158 176.600 -0.027 0.000 0.987 79 E CA 0.985 57.363 56.400 -0.037 0.000 0.799 79 E CB -0.549 29.132 29.700 -0.032 0.000 0.752 79 E HN 0.759 nan 8.360 nan 0.000 0.449 80 A N 2.238 125.041 122.820 -0.029 0.000 1.915 80 A HA -0.314 4.006 4.320 0.000 0.000 0.220 80 A C 1.758 179.332 177.584 -0.016 0.000 1.198 80 A CA 2.331 54.353 52.037 -0.023 0.000 0.647 80 A CB -0.669 18.312 19.000 -0.031 0.000 0.825 80 A HN 0.145 nan 8.150 nan 0.000 0.456 81 D N -0.065 120.321 120.400 -0.022 0.000 2.078 81 D HA -0.124 4.517 4.640 0.000 0.000 0.193 81 D C 1.871 178.181 176.300 0.016 0.000 0.990 81 D CA 1.536 55.532 54.000 -0.007 0.000 0.827 81 D CB -0.548 40.241 40.800 -0.018 0.000 0.975 81 D HN 0.551 nan 8.370 nan 0.000 0.451 82 I N 0.756 121.328 120.570 0.003 0.000 2.423 82 I HA -0.253 3.917 4.170 0.000 0.000 0.254 82 I C 2.291 178.419 176.117 0.019 0.000 1.151 82 I CA 0.839 62.147 61.300 0.013 0.000 1.421 82 I CB -0.241 37.754 38.000 -0.007 0.000 1.079 82 I HN -0.038 nan 8.210 nan 0.000 0.431 83 E N 1.710 121.916 120.200 0.010 0.000 2.000 83 E HA -0.215 4.135 4.350 0.000 0.000 0.199 83 E C 2.020 178.635 176.600 0.025 0.000 1.011 83 E CA 1.660 58.067 56.400 0.012 0.000 0.836 83 E CB -0.316 29.386 29.700 0.003 0.000 0.778 83 E HN 0.208 nan 8.360 nan 0.000 0.462 84 L N 0.502 121.742 121.223 0.029 0.000 2.137 84 L HA -0.152 4.188 4.340 0.000 0.000 0.213 84 L C 2.367 179.277 176.870 0.068 0.000 1.085 84 L CA 2.019 56.886 54.840 0.045 0.000 0.760 84 L CB -1.153 40.935 42.059 0.049 0.000 0.893 84 L HN 0.373 nan 8.230 nan 0.000 0.434 85 G N -0.647 108.196 108.800 0.073 0.000 2.440 85 G HA2 -0.250 3.711 3.960 0.000 0.000 0.218 85 G HA3 -0.250 3.711 3.960 0.000 0.000 0.218 85 G C 1.762 176.705 174.900 0.072 0.000 1.154 85 G CA 0.637 45.790 45.100 0.089 0.000 0.767 85 G HN 0.383 nan 8.290 nan 0.000 0.552 86 R N 0.698 121.230 120.500 0.054 0.000 2.276 86 R HA 0.042 4.382 4.340 0.000 0.000 0.203 86 R C 2.495 178.819 176.300 0.040 0.000 1.017 86 R CA 1.001 57.128 56.100 0.044 0.000 1.010 86 R CB -0.025 30.294 30.300 0.033 0.000 0.900 86 R HN 0.483 nan 8.270 nan 0.000 0.469 87 S N -0.309 115.416 115.700 0.042 0.000 2.593 87 S HA 0.097 4.567 4.470 0.000 0.000 0.217 87 S C 0.704 175.331 174.600 0.045 0.000 0.966 87 S CA -0.373 57.849 58.200 0.036 0.000 0.914 87 S CB 0.225 63.442 63.200 0.029 0.000 0.776 87 S HN -0.108 nan 8.310 nan 0.000 0.523 88 V N 2.299 122.247 119.914 0.058 0.000 2.481 88 V HA 0.313 4.433 4.120 0.000 0.000 0.286 88 V C -0.066 176.060 176.094 0.053 0.000 1.042 88 V CA -0.675 61.665 62.300 0.066 0.000 0.928 88 V CB 1.592 33.469 31.823 0.091 0.000 0.986 88 V HN 0.449 nan 8.190 nan 0.000 0.462 89 Q N 2.587 122.415 119.800 0.047 0.000 2.267 89 Q HA 0.252 4.592 4.340 0.000 0.000 0.255 89 Q C 1.035 177.058 176.000 0.038 0.000 0.923 89 Q CA -0.529 55.296 55.803 0.038 0.000 0.925 89 Q CB 1.666 30.422 28.738 0.031 0.000 1.195 89 Q HN 0.719 nan 8.270 nan 0.000 0.417 90 L N 2.851 124.094 121.223 0.033 0.000 2.483 90 L HA -0.213 4.127 4.340 0.000 0.000 0.224 90 L C 1.436 178.321 176.870 0.026 0.000 1.135 90 L CA 2.067 56.925 54.840 0.030 0.000 0.790 90 L CB -0.079 41.996 42.059 0.026 0.000 0.911 90 L HN 0.845 nan 8.230 nan 0.000 0.445 91 G N -2.115 106.700 108.800 0.026 0.000 2.986 91 G HA2 -0.015 3.945 3.960 0.000 0.000 0.213 91 G HA3 -0.015 3.945 3.960 0.000 0.000 0.213 91 G C 1.086 176.001 174.900 0.025 0.000 1.156 91 G CA 0.173 45.286 45.100 0.022 0.000 0.763 91 G HN 0.577 nan 8.290 nan 0.000 0.547 92 Q N -0.140 119.680 119.800 0.034 0.000 2.282 92 Q HA 0.341 4.681 4.340 0.000 0.000 0.206 92 Q C 0.242 176.264 176.000 0.036 0.000 0.878 92 Q CA -0.175 55.654 55.803 0.044 0.000 0.944 92 Q CB 0.719 29.496 28.738 0.065 0.000 1.100 92 Q HN 0.328 nan 8.270 nan 0.000 0.509 93 L N 0.720 121.956 121.223 0.022 0.000 2.375 93 L HA 0.150 4.491 4.340 0.000 0.000 0.271 93 L C 1.246 178.106 176.870 -0.017 0.000 1.107 93 L CA -0.471 54.369 54.840 -0.001 0.000 0.806 93 L CB 1.217 43.282 42.059 0.011 0.000 1.146 93 L HN -0.074 nan 8.230 nan 0.000 0.447 94 V N -1.434 118.452 119.914 -0.046 0.000 2.725 94 V HA 0.010 4.130 4.120 0.000 0.000 0.247 94 V C 0.406 176.480 176.094 -0.033 0.000 1.058 94 V CA 0.779 63.051 62.300 -0.047 0.000 1.080 94 V CB -0.318 31.456 31.823 -0.081 0.000 0.713 94 V HN 0.744 nan 8.190 nan 0.000 0.465 95 D N -0.073 120.308 120.400 -0.031 0.000 2.381 95 D HA 0.267 4.907 4.640 0.000 0.000 0.235 95 D C 0.799 177.102 176.300 0.004 0.000 1.068 95 D CA 0.034 54.027 54.000 -0.011 0.000 0.832 95 D CB 2.053 42.849 40.800 -0.006 0.000 1.101 95 D HN -0.022 nan 8.370 nan 0.000 0.515 96 T N 2.381 116.940 114.554 0.008 0.000 3.014 96 T HA -0.016 4.334 4.350 0.000 0.000 0.263 96 T C 1.003 175.716 174.700 0.021 0.000 1.078 96 T CA 0.044 62.153 62.100 0.015 0.000 1.135 96 T CB -0.080 68.795 68.868 0.013 0.000 0.895 96 T HN 0.367 nan 8.240 nan 0.000 0.480 97 N N 1.215 119.928 118.700 0.021 0.000 2.492 97 N HA 0.148 4.889 4.740 0.000 0.000 0.262 97 N C 1.101 176.632 175.510 0.035 0.000 1.202 97 N CA 0.197 53.262 53.050 0.026 0.000 0.926 97 N CB 1.265 39.766 38.487 0.023 0.000 1.078 97 N HN 0.186 nan 8.380 nan 0.000 0.454 98 A N 4.067 126.909 122.820 0.038 0.000 2.067 98 A HA -0.072 4.248 4.320 0.000 0.000 0.219 98 A C 0.718 178.333 177.584 0.052 0.000 1.158 98 A CA 0.568 52.632 52.037 0.046 0.000 0.661 98 A CB -0.066 18.961 19.000 0.045 0.000 0.801 98 A HN 0.817 nan 8.150 nan 0.000 0.452 99 R N -0.681 119.847 120.500 0.047 0.000 3.416 99 R HA -0.158 4.182 4.340 0.000 0.000 0.263 99 R C -0.597 175.740 176.300 0.062 0.000 1.053 99 R CA 0.909 57.041 56.100 0.053 0.000 0.705 99 R CB -2.705 27.630 30.300 0.060 0.000 1.124 99 R HN 0.658 nan 8.270 nan 0.000 0.444 100 N N -0.058 118.675 118.700 0.054 0.000 2.446 100 N HA 0.421 5.161 4.740 0.000 0.000 0.265 100 N C 0.720 176.259 175.510 0.049 0.000 0.975 100 N CA 0.450 53.532 53.050 0.053 0.000 0.928 100 N CB 1.589 40.105 38.487 0.048 0.000 1.160 100 N HN 0.167 nan 8.380 nan 0.000 0.495 101 A N 3.862 126.716 122.820 0.056 0.000 2.066 101 A HA -0.069 4.251 4.320 0.000 0.000 0.218 101 A C 1.634 179.240 177.584 0.037 0.000 1.157 101 A CA 0.800 52.868 52.037 0.053 0.000 0.670 101 A CB -0.163 18.881 19.000 0.073 0.000 0.804 101 A HN 0.746 nan 8.150 nan 0.000 0.453 102 N N 0.170 118.889 118.700 0.031 0.000 2.244 102 N HA -0.004 4.736 4.740 0.000 0.000 0.183 102 N C 1.055 176.581 175.510 0.026 0.000 1.016 102 N CA 1.415 54.479 53.050 0.024 0.000 0.866 102 N CB -0.205 38.295 38.487 0.022 0.000 0.980 102 N HN 0.793 nan 8.380 nan 0.000 0.430 103 I N -1.890 118.698 120.570 0.030 0.000 3.449 103 I HA 0.376 4.547 4.170 0.000 0.000 0.294 103 I C 0.006 176.139 176.117 0.027 0.000 1.163 103 I CA -0.976 60.341 61.300 0.028 0.000 1.010 103 I CB 0.822 38.841 38.000 0.031 0.000 1.307 103 I HN -0.287 nan 8.210 nan 0.000 0.518 104 D N 0.954 121.369 120.400 0.025 0.000 2.443 104 D HA 0.131 4.771 4.640 0.000 0.000 0.234 104 D C 0.927 177.241 176.300 0.024 0.000 1.172 104 D CA 0.763 54.776 54.000 0.022 0.000 0.878 104 D CB 1.304 42.116 40.800 0.020 0.000 1.204 104 D HN 0.695 nan 8.370 nan 0.000 0.453 105 A N 2.447 125.280 122.820 0.022 0.000 2.235 105 A HA 0.175 4.495 4.320 0.000 0.000 0.208 105 A C 1.742 179.338 177.584 0.020 0.000 1.172 105 A CA 1.007 53.058 52.037 0.022 0.000 0.786 105 A CB -0.285 18.727 19.000 0.019 0.000 0.804 105 A HN 0.608 nan 8.150 nan 0.000 0.479 106 G N -1.062 107.750 108.800 0.019 0.000 2.921 106 G HA2 0.413 4.374 3.960 0.000 0.000 0.213 106 G HA3 0.413 4.374 3.960 0.000 0.000 0.213 106 G C 0.810 175.722 174.900 0.020 0.000 1.143 106 G CA 0.563 45.673 45.100 0.018 0.000 0.764 106 G HN 0.722 nan 8.290 nan 0.000 0.542 107 A N 0.345 123.179 122.820 0.023 0.000 2.609 107 A HA 0.288 4.608 4.320 0.000 0.000 0.235 107 A C 0.161 177.761 177.584 0.027 0.000 1.092 107 A CA 0.515 52.567 52.037 0.026 0.000 0.780 107 A CB 0.146 19.164 19.000 0.030 0.000 1.031 107 A HN 0.395 nan 8.150 nan 0.000 0.515 108 E N -0.332 119.885 120.200 0.029 0.000 2.212 108 E HA 0.469 4.819 4.350 0.000 0.000 0.268 108 E C 0.208 176.830 176.600 0.036 0.000 0.902 108 E CA -0.319 56.099 56.400 0.029 0.000 0.779 108 E CB 1.740 31.455 29.700 0.026 0.000 1.172 108 E HN 0.757 nan 8.360 nan 0.000 0.409 109 A N 2.449 125.291 122.820 0.038 0.000 1.992 109 A HA -0.060 4.260 4.320 0.000 0.000 0.203 109 A C 0.843 178.458 177.584 0.052 0.000 1.420 109 A CA 0.441 52.506 52.037 0.047 0.000 1.302 109 A CB -1.550 17.477 19.000 0.044 0.000 0.726 109 A HN 0.537 nan 8.150 nan 0.000 0.565 110 T N -3.007 111.575 114.554 0.048 0.000 2.919 110 T HA 0.110 4.460 4.350 0.000 0.000 0.302 110 T C 0.910 175.645 174.700 0.058 0.000 1.031 110 T CA 0.132 62.261 62.100 0.049 0.000 1.127 110 T CB 1.124 70.016 68.868 0.041 0.000 0.952 110 T HN 0.443 nan 8.240 nan 0.000 0.540 111 D N 1.661 122.099 120.400 0.063 0.000 2.239 111 D HA -0.213 4.427 4.640 0.000 0.000 0.202 111 D C 1.569 177.908 176.300 0.066 0.000 0.993 111 D CA 1.548 55.591 54.000 0.072 0.000 0.874 111 D CB 0.108 40.950 40.800 0.070 0.000 0.922 111 D HN 0.712 nan 8.370 nan 0.000 0.464 112 Q N 0.032 119.864 119.800 0.054 0.000 2.172 112 Q HA 0.017 4.357 4.340 0.000 0.000 0.200 112 Q C 1.556 177.588 176.000 0.054 0.000 0.964 112 Q CA 0.766 56.599 55.803 0.049 0.000 0.855 112 Q CB -0.056 28.705 28.738 0.039 0.000 0.918 112 Q HN 0.221 nan 8.270 nan 0.000 0.444 113 N N -0.243 118.489 118.700 0.054 0.000 2.398 113 N HA 0.023 4.763 4.740 0.000 0.000 0.188 113 N C 0.671 176.219 175.510 0.063 0.000 1.122 113 N CA 0.269 53.351 53.050 0.053 0.000 0.866 113 N CB 0.407 38.922 38.487 0.047 0.000 0.970 113 N HN 0.121 nan 8.380 nan 0.000 0.462 114 R N -0.229 120.315 120.500 0.074 0.000 2.282 114 R HA 0.118 4.458 4.340 0.000 0.000 0.195 114 R C 0.826 177.185 176.300 0.098 0.000 0.909 114 R CA 0.290 56.441 56.100 0.084 0.000 1.039 114 R CB 0.016 30.374 30.300 0.096 0.000 1.015 114 R HN 0.233 nan 8.270 nan 0.000 0.513 115 T N -2.652 111.964 114.554 0.103 0.000 2.923 115 T HA 0.428 4.778 4.350 0.000 0.000 0.281 115 T C 1.399 176.182 174.700 0.139 0.000 0.995 115 T CA -0.723 61.458 62.100 0.135 0.000 0.985 115 T CB 1.448 70.392 68.868 0.127 0.000 1.114 115 T HN -0.107 nan 8.240 nan 0.000 0.548 116 L N 0.018 121.362 121.223 0.201 0.000 2.316 116 L HA 0.226 4.566 4.340 0.000 0.000 0.207 116 L C 0.896 177.852 176.870 0.143 0.000 1.070 116 L CA 0.195 55.150 54.840 0.191 0.000 0.820 116 L CB -0.077 42.166 42.059 0.306 0.000 0.992 116 L HN 0.795 nan 8.230 nan 0.000 0.466 117 D N -1.227 119.272 120.400 0.165 0.000 2.388 117 D HA 0.047 4.687 4.640 0.000 0.000 0.254 117 D C 0.405 176.742 176.300 0.060 0.000 1.111 117 D CA -0.301 53.749 54.000 0.084 0.000 0.993 117 D CB 1.239 42.116 40.800 0.129 0.000 1.118 117 D HN -0.194 nan 8.370 nan 0.000 0.502 118 E N -0.024 120.193 120.200 0.029 0.000 2.299 118 E HA 0.095 4.446 4.350 0.000 0.000 0.193 118 E C 1.678 178.289 176.600 0.018 0.000 0.998 118 E CA 1.003 57.416 56.400 0.023 0.000 0.851 118 E CB -0.387 29.320 29.700 0.011 0.000 0.795 118 E HN 0.589 nan 8.360 nan 0.000 0.492 119 A N 0.057 122.884 122.820 0.012 0.000 2.167 119 A HA 0.270 4.591 4.320 0.000 0.000 0.214 119 A C 1.677 179.255 177.584 -0.010 0.000 1.151 119 A CA 0.855 52.889 52.037 -0.005 0.000 0.735 119 A CB -0.612 18.376 19.000 -0.019 0.000 0.802 119 A HN 0.254 nan 8.150 nan 0.000 0.467 120 G N -0.586 108.221 108.800 0.012 0.000 2.246 120 G HA2 -0.286 3.674 3.960 0.000 0.000 0.273 120 G HA3 -0.286 3.674 3.960 0.000 0.000 0.273 120 G C 0.382 175.261 174.900 -0.035 0.000 1.055 120 G CA 0.747 45.858 45.100 0.018 0.000 0.851 120 G HN 0.627 nan 8.290 nan 0.000 0.500 121 E N -1.673 118.459 120.200 -0.112 0.000 2.431 121 E HA 0.188 4.538 4.350 0.000 0.000 0.200 121 E C 0.261 176.529 176.600 -0.553 0.000 0.995 121 E CA -0.437 55.749 56.400 -0.357 0.000 0.915 121 E CB 0.259 29.668 29.700 -0.486 0.000 0.930 121 E HN 0.617 nan 8.360 nan 0.000 0.496 122 W N 1.562 122.925 121.300 0.105 0.000 2.347 122 W HA 0.318 4.978 4.660 0.000 0.000 0.321 122 W C -0.922 175.681 176.519 0.139 0.000 0.971 122 W CA -0.958 56.483 57.345 0.162 0.000 1.508 122 W CB 0.812 30.446 29.460 0.289 0.000 1.299 122 W HN -0.041 nan 8.180 nan 0.000 0.399 123 L N 4.986 126.391 121.223 0.304 0.000 2.261 123 L HA 0.611 4.951 4.340 0.000 0.000 0.289 123 L C -0.795 176.205 176.870 0.217 0.000 1.059 123 L CA -0.472 54.508 54.840 0.235 0.000 0.816 123 L CB 0.560 42.761 42.059 0.235 0.000 1.191 123 L HN 0.097 nan 8.230 nan 0.000 0.431 124 V N 7.529 127.527 119.914 0.140 0.000 2.487 124 V HA 0.702 4.822 4.120 0.000 0.000 0.298 124 V C -0.005 176.059 176.094 -0.050 0.000 1.028 124 V CA -0.357 61.967 62.300 0.041 0.000 0.860 124 V CB 1.590 33.403 31.823 -0.016 0.000 0.991 124 V HN 0.939 nan 8.190 nan 0.000 0.427 125 M N 2.749 122.282 119.600 -0.112 0.000 2.732 125 M HA 0.513 4.993 4.480 0.000 0.000 0.272 125 M C -1.977 174.167 176.300 -0.259 0.000 1.203 125 M CA -0.733 54.459 55.300 -0.179 0.000 0.841 125 M CB 1.689 34.209 32.600 -0.133 0.000 1.685 125 M HN 0.353 nan 8.290 nan 0.000 0.492 126 W N 1.280 122.436 121.300 -0.241 0.000 2.565 126 W HA 0.462 5.122 4.660 0.000 0.000 0.325 126 W C 1.167 177.287 176.519 -0.665 0.000 1.408 126 W CA -0.081 57.065 57.345 -0.332 0.000 1.350 126 W CB 0.738 30.059 29.460 -0.231 0.000 1.426 126 W HN 0.857 nan 8.180 nan 0.000 0.538 127 G N 3.236 111.510 108.800 -0.876 0.000 3.325 127 G HA2 0.207 4.167 3.960 0.000 0.000 0.242 127 G HA3 0.207 4.167 3.960 0.000 0.000 0.242 127 G C -0.447 173.953 174.900 -0.834 0.000 1.120 127 G CA -0.302 43.595 45.100 -2.005 0.000 1.778 127 G HN 0.308 nan 8.290 nan 0.000 0.610 128 V N 1.011 120.649 119.914 -0.461 0.000 2.266 128 V HA 0.129 4.249 4.120 0.000 0.000 0.271 128 V C 0.835 176.797 176.094 -0.221 0.000 1.032 128 V CA -1.585 60.552 62.300 -0.272 0.000 0.806 128 V CB 0.537 32.220 31.823 -0.232 0.000 1.052 128 V HN 0.441 nan 8.190 nan 0.000 0.449 129 C N 4.937 124.124 119.300 -0.189 0.000 2.275 129 C HA -0.033 4.428 4.460 0.000 0.000 0.391 129 C C 2.190 177.203 174.990 0.038 0.000 1.503 129 C CA 1.141 60.129 59.018 -0.050 0.000 1.502 129 C CB -0.121 27.650 27.740 0.051 0.000 2.529 129 C HN 1.044 nan 8.230 nan 0.000 0.588 130 T N 2.122 116.762 114.554 0.144 0.000 3.160 130 T HA -0.042 4.308 4.350 0.000 0.000 0.257 130 T C 1.362 176.141 174.700 0.131 0.000 1.147 130 T CA 1.494 63.651 62.100 0.095 0.000 1.064 130 T CB -0.518 68.413 68.868 0.106 0.000 0.949 130 T HN 0.963 nan 8.240 nan 0.000 0.526 131 H N 0.809 119.909 119.070 0.049 0.000 2.281 131 H HA 0.221 4.778 4.556 0.000 0.000 0.310 131 H C 1.441 176.755 175.328 -0.023 0.000 1.052 131 H CA 0.994 57.050 56.048 0.013 0.000 1.331 131 H CB 0.052 29.839 29.762 0.043 0.000 1.419 131 H HN 0.311 nan 8.280 nan 0.000 0.518 132 L N -1.496 119.590 121.223 -0.229 0.000 2.840 132 L HA 0.280 4.620 4.340 0.000 0.000 0.249 132 L C 1.414 178.210 176.870 -0.123 0.000 1.119 132 L CA 0.611 55.265 54.840 -0.310 0.000 0.930 132 L CB 1.749 43.517 42.059 -0.485 0.000 1.295 132 L HN 0.732 nan 8.230 nan 0.000 0.534 133 G N -0.968 107.797 108.800 -0.058 0.000 3.211 133 G HA2 -0.180 3.780 3.960 0.000 0.000 0.202 133 G HA3 -0.180 3.780 3.960 0.000 0.000 0.202 133 G C 0.391 175.254 174.900 -0.061 0.000 1.035 133 G CA -0.089 44.968 45.100 -0.072 0.000 0.846 133 G HN 0.134 nan 8.290 nan 0.000 0.464 134 c N 1.437 120.020 118.600 -0.029 0.000 2.867 134 c HA 0.490 5.060 4.570 0.000 0.000 0.385 134 c C 1.579 175.641 174.090 -0.046 0.000 1.270 134 c CA 1.032 57.343 56.329 -0.031 0.000 2.000 134 c CB 0.815 43.307 42.510 -0.029 0.000 2.664 134 c HN 0.705 nan 8.230 nan 0.000 0.730 135 S N 2.179 117.877 115.700 -0.004 0.000 2.423 135 S HA 0.410 4.881 4.470 0.000 0.000 0.317 135 S C -2.430 172.255 174.600 0.141 0.000 1.065 135 S CA -1.061 57.170 58.200 0.051 0.000 1.111 135 S CB 0.060 63.350 63.200 0.150 0.000 0.968 135 S HN 0.575 nan 8.310 nan 0.000 0.474 136 P HA 0.119 nan 4.420 nan 0.000 0.265 136 P C -0.542 176.973 177.300 0.359 0.000 1.193 136 P CA -0.079 63.120 63.100 0.164 0.000 0.765 136 P CB 0.198 31.938 31.700 0.066 0.000 0.823 137 I N 2.419 123.138 120.570 0.248 0.000 2.421 137 I HA 0.125 4.296 4.170 0.000 0.000 0.291 137 I C 1.535 177.808 176.117 0.261 0.000 1.089 137 I CA 0.145 61.580 61.300 0.224 0.000 1.354 137 I CB 0.112 38.204 38.000 0.153 0.000 1.413 137 I HN 0.451 nan 8.210 nan 0.000 0.513 138 G N 3.883 112.807 108.800 0.207 0.000 2.624 138 G HA2 0.423 4.383 3.960 0.000 0.000 0.217 138 G HA3 0.423 4.383 3.960 0.000 0.000 0.217 138 G C 0.807 175.498 174.900 -0.348 0.000 1.506 138 G CA -0.073 44.818 45.100 -0.348 0.000 1.072 138 G HN 0.985 nan 8.290 nan 0.000 0.568 139 G N -2.212 106.320 108.800 -0.446 0.000 2.314 139 G HA2 0.117 4.077 3.960 0.000 0.000 0.292 139 G HA3 0.117 4.077 3.960 0.000 0.000 0.292 139 G C 0.359 175.109 174.900 -0.251 0.000 1.059 139 G CA 0.400 45.337 45.100 -0.272 0.000 0.982 139 G HN 1.839 nan 8.290 nan 0.000 0.505 140 V N -1.661 118.032 119.914 -0.368 0.000 5.881 140 V HA -0.194 3.927 4.120 0.000 0.000 0.227 140 V C 0.784 176.802 176.094 -0.127 0.000 0.683 140 V CA 1.601 63.758 62.300 -0.238 0.000 0.747 140 V CB -1.614 30.111 31.823 -0.163 0.000 0.784 140 V HN 1.364 nan 8.190 nan 0.000 0.430 141 S N 1.728 117.371 115.700 -0.093 0.000 2.526 141 S HA 0.939 5.409 4.470 0.000 0.000 0.293 141 S C 0.406 175.066 174.600 0.100 0.000 1.092 141 S CA 0.155 58.365 58.200 0.017 0.000 0.980 141 S CB 2.095 65.346 63.200 0.085 0.000 1.048 141 S HN 2.177 nan 8.310 nan 0.000 0.483 142 G N 1.987 110.832 108.800 0.076 0.000 2.462 142 G HA2 -0.054 3.907 3.960 0.000 0.000 0.685 142 G HA3 -0.054 3.907 3.960 0.000 0.000 0.685 142 G C -0.830 174.199 174.900 0.215 0.000 1.295 142 G CA -0.601 44.616 45.100 0.195 0.000 0.941 142 G HN 0.557 nan 8.290 nan 0.000 0.554 143 D N -0.526 120.108 120.400 0.391 0.000 2.340 143 D HA 0.220 4.860 4.640 0.000 0.000 0.220 143 D C 1.096 177.367 176.300 -0.049 0.000 1.039 143 D CA 0.785 54.824 54.000 0.066 0.000 0.866 143 D CB 0.044 40.753 40.800 -0.152 0.000 0.913 143 D HN 0.222 nan 8.370 nan 0.000 0.523 144 F N -0.330 119.682 119.950 0.103 0.000 2.791 144 F HA 0.326 4.853 4.527 0.000 0.000 0.316 144 F C 1.324 177.170 175.800 0.076 0.000 1.134 144 F CA -0.671 57.378 58.000 0.082 0.000 1.222 144 F CB 0.564 39.632 39.000 0.113 0.000 1.034 144 F HN -0.128 nan 8.300 nan 0.000 0.516 145 G N 0.957 109.862 108.800 0.174 0.000 2.338 145 G HA2 -0.038 3.922 3.960 0.000 0.000 0.296 145 G HA3 -0.038 3.922 3.960 0.000 0.000 0.296 145 G C 0.672 175.592 174.900 0.033 0.000 1.040 145 G CA 0.347 45.487 45.100 0.065 0.000 1.004 145 G HN 0.821 nan 8.290 nan 0.000 0.509 146 G N -1.280 107.556 108.800 0.061 0.000 3.009 146 G HA2 0.566 4.526 3.960 0.000 0.000 0.183 146 G HA3 0.566 4.526 3.960 0.000 0.000 0.183 146 G C -0.325 174.396 174.900 -0.298 0.000 1.613 146 G CA -0.076 44.993 45.100 -0.052 0.000 0.910 146 G HN 0.416 nan 8.290 nan 0.000 0.785 147 W N -0.502 120.963 121.300 0.276 0.000 2.950 147 W HA 0.666 5.326 4.660 0.000 0.000 0.340 147 W C -1.790 174.940 176.519 0.352 0.000 1.139 147 W CA -0.818 56.675 57.345 0.247 0.000 1.188 147 W CB 2.258 31.818 29.460 0.167 0.000 1.426 147 W HN 0.210 nan 8.180 nan 0.000 0.531 148 F N 2.971 123.093 119.950 0.286 0.000 2.499 148 F HA 0.415 4.942 4.527 0.000 0.000 0.333 148 F C -0.646 175.229 175.800 0.124 0.000 1.138 148 F CA -1.519 56.545 58.000 0.107 0.000 0.945 148 F CB 0.607 39.590 39.000 -0.028 0.000 1.181 148 F HN 0.198 nan 8.300 nan 0.000 0.435 149 C N 10.521 129.562 119.300 -0.431 0.000 2.289 149 C HA 0.387 4.847 4.460 0.000 0.000 0.340 149 C C -0.929 173.532 174.990 -0.883 0.000 1.152 149 C CA -1.673 57.093 59.018 -0.421 0.000 1.650 149 C CB -0.271 27.433 27.740 -0.061 0.000 2.203 149 C HN 0.742 nan 8.230 nan 0.000 0.511 150 P HA -0.022 nan 4.420 nan 0.000 0.234 150 P C 1.379 178.489 177.300 -0.316 0.000 1.167 150 P CA 1.007 63.758 63.100 -0.583 0.000 0.763 150 P CB -0.112 31.433 31.700 -0.257 0.000 0.835 151 c N -1.130 117.293 118.600 -0.295 0.000 2.466 151 c HA -0.035 4.535 4.570 0.000 0.000 0.278 151 c C 1.713 175.363 174.090 -0.734 0.000 1.288 151 c CA 1.095 57.182 56.329 -0.403 0.000 1.722 151 c CB -1.826 40.533 42.510 -0.252 0.000 2.017 151 c HN 0.409 nan 8.230 nan 0.000 0.488 152 H N -1.955 117.139 119.070 0.040 0.000 3.124 152 H HA 0.343 4.900 4.556 0.000 0.000 0.250 152 H C 0.979 176.355 175.328 0.080 0.000 1.184 152 H CA 0.525 56.627 56.048 0.090 0.000 1.013 152 H CB -0.135 29.733 29.762 0.177 0.000 1.891 152 H HN 0.304 nan 8.280 nan 0.000 0.687 153 G N 1.297 110.155 108.800 0.097 0.000 2.353 153 G HA2 -0.263 3.697 3.960 0.000 0.000 0.294 153 G HA3 -0.263 3.697 3.960 0.000 0.000 0.294 153 G C -0.315 174.794 174.900 0.348 0.000 1.077 153 G CA 0.370 45.667 45.100 0.329 0.000 1.098 153 G HN 0.309 nan 8.290 nan 0.000 0.511 154 S N 0.760 116.559 115.700 0.164 0.000 2.451 154 S HA 0.609 5.079 4.470 0.000 0.000 0.301 154 S C 0.070 174.818 174.600 0.247 0.000 1.116 154 S CA -0.714 57.611 58.200 0.208 0.000 1.093 154 S CB 0.884 64.180 63.200 0.161 0.000 1.017 154 S HN 0.465 nan 8.310 nan 0.000 0.482 155 H N 1.856 121.032 119.070 0.178 0.000 2.472 155 H HA 0.414 4.970 4.556 0.000 0.000 0.338 155 H C -1.250 174.017 175.328 -0.102 0.000 1.133 155 H CA -0.256 55.929 56.048 0.229 0.000 1.216 155 H CB 1.139 31.024 29.762 0.204 0.000 1.497 155 H HN 0.510 nan 8.280 nan 0.000 0.500 156 Y N 0.995 121.459 120.300 0.274 0.000 2.499 156 Y HA 0.092 4.642 4.550 0.000 0.000 0.347 156 Y C 0.306 176.397 175.900 0.318 0.000 0.987 156 Y CA -1.041 57.202 58.100 0.239 0.000 1.044 156 Y CB 1.361 40.023 38.460 0.336 0.000 1.245 156 Y HN 0.683 nan 8.280 nan 0.000 0.461 157 D N -1.286 119.344 120.400 0.383 0.000 2.506 157 D HA 0.148 4.789 4.640 0.000 0.000 0.272 157 D C 0.809 177.367 176.300 0.430 0.000 1.214 157 D CA -0.487 53.732 54.000 0.366 0.000 1.067 157 D CB 0.377 41.338 40.800 0.268 0.000 1.117 157 D HN 0.386 nan 8.370 nan 0.000 0.578 158 S N -2.076 113.798 115.700 0.290 0.000 2.584 158 S HA 0.087 4.558 4.470 0.000 0.000 0.240 158 S C 1.264 176.080 174.600 0.359 0.000 0.975 158 S CA 0.263 58.618 58.200 0.259 0.000 0.949 158 S CB -0.595 62.678 63.200 0.121 0.000 0.761 158 S HN 0.664 nan 8.310 nan 0.000 0.536 159 A N 0.233 123.264 122.820 0.352 0.000 2.469 159 A HA 0.687 5.008 4.320 0.000 0.000 0.245 159 A C 1.367 179.116 177.584 0.274 0.000 1.221 159 A CA 0.064 52.266 52.037 0.274 0.000 0.946 159 A CB -0.363 18.748 19.000 0.184 0.000 1.049 159 A HN 1.360 nan 8.150 nan 0.000 0.529 160 G N 0.221 109.262 108.800 0.402 0.000 2.182 160 G HA2 -0.239 3.721 3.960 0.000 0.000 0.248 160 G HA3 -0.239 3.721 3.960 0.000 0.000 0.248 160 G C 0.031 175.135 174.900 0.340 0.000 1.042 160 G CA 0.248 45.513 45.100 0.275 0.000 0.775 160 G HN 0.633 nan 8.290 nan 0.000 0.501 161 R N -0.772 119.908 120.500 0.300 0.000 2.474 161 R HA 0.623 4.963 4.340 0.000 0.000 0.295 161 R C 0.314 176.602 176.300 -0.020 0.000 0.980 161 R CA -1.092 55.102 56.100 0.157 0.000 0.934 161 R CB 1.474 31.826 30.300 0.086 0.000 1.101 161 R HN 0.251 nan 8.270 nan 0.000 0.469 162 I N 2.072 122.503 120.570 -0.231 0.000 2.556 162 I HA 0.014 4.184 4.170 0.000 0.000 0.284 162 I C 0.444 176.316 176.117 -0.408 0.000 1.114 162 I CA 0.424 61.366 61.300 -0.597 0.000 1.418 162 I CB 0.476 38.169 38.000 -0.511 0.000 1.394 162 I HN 0.592 nan 8.210 nan 0.000 0.552 163 R N 5.637 125.812 120.500 -0.541 0.000 2.556 163 R HA 0.308 4.648 4.340 0.000 0.000 0.276 163 R C -0.230 175.758 176.300 -0.521 0.000 0.931 163 R CA -0.109 55.592 56.100 -0.666 0.000 1.061 163 R CB 0.192 29.585 30.300 -1.511 0.000 1.432 163 R HN 0.656 nan 8.270 nan 0.000 0.547 164 K N -0.462 119.735 120.400 -0.338 0.000 2.610 164 K HA 0.403 4.723 4.320 0.000 0.000 0.278 164 K C -1.023 175.582 176.600 0.007 0.000 0.964 164 K CA 0.236 56.457 56.287 -0.110 0.000 0.859 164 K CB 1.794 34.263 32.500 -0.051 0.000 1.434 164 K HN 0.150 nan 8.250 nan 0.000 0.410 165 G N 2.443 111.260 108.800 0.030 0.000 2.592 165 G HA2 -0.118 3.843 3.960 0.000 0.000 0.684 165 G HA3 -0.118 3.843 3.960 0.000 0.000 0.684 165 G C -2.001 172.850 174.900 -0.081 0.000 1.291 165 G CA -0.310 44.809 45.100 0.031 0.000 0.891 165 G HN 0.446 nan 8.290 nan 0.000 0.544 166 P HA 0.220 nan 4.420 nan 0.000 0.223 166 P C 1.187 178.325 177.300 -0.270 0.000 1.151 166 P CA 1.550 64.459 63.100 -0.318 0.000 0.787 166 P CB -0.155 31.136 31.700 -0.682 0.000 0.788 167 A N 2.495 125.199 122.820 -0.194 0.000 2.587 167 A HA 0.113 4.433 4.320 0.000 0.000 0.235 167 A C -1.218 176.332 177.584 -0.057 0.000 1.044 167 A CA -0.323 51.691 52.037 -0.037 0.000 0.754 167 A CB -0.485 18.516 19.000 0.001 0.000 0.968 167 A HN 0.210 nan 8.150 nan 0.000 0.509 168 P HA 0.246 nan 4.420 nan 0.000 0.291 168 P C -0.225 177.067 177.300 -0.013 0.000 1.388 168 P CA 0.338 63.426 63.100 -0.020 0.000 1.061 168 P CB 0.714 32.413 31.700 -0.001 0.000 1.534 169 E N -0.319 119.886 120.200 0.008 0.000 2.449 169 E HA 0.314 4.664 4.350 0.000 0.000 0.278 169 E C -0.670 175.977 176.600 0.077 0.000 0.992 169 E CA -0.920 55.496 56.400 0.027 0.000 0.807 169 E CB 1.154 30.877 29.700 0.038 0.000 1.350 169 E HN -0.073 nan 8.360 nan 0.000 0.462 170 N N 1.043 119.795 118.700 0.086 0.000 2.530 170 N HA 0.232 4.972 4.740 0.000 0.000 0.277 170 N C -0.187 175.431 175.510 0.180 0.000 1.168 170 N CA -0.220 52.928 53.050 0.164 0.000 0.979 170 N CB 0.642 39.194 38.487 0.110 0.000 1.141 170 N HN 0.337 nan 8.380 nan 0.000 0.459 171 L N 2.052 123.398 121.223 0.206 0.000 2.601 171 L HA 0.032 4.372 4.340 0.000 0.000 0.277 171 L C -1.913 174.991 176.870 0.056 0.000 1.219 171 L CA -0.981 53.877 54.840 0.030 0.000 0.915 171 L CB -0.441 41.508 42.059 -0.182 0.000 1.160 171 L HN 0.217 nan 8.230 nan 0.000 0.494 172 P HA 0.221 nan 4.420 nan 0.000 0.275 172 P C -0.630 176.790 177.300 0.199 0.000 1.228 172 P CA -0.088 63.114 63.100 0.169 0.000 0.786 172 P CB 0.735 32.557 31.700 0.204 0.000 0.927 173 I N 4.382 125.026 120.570 0.122 0.000 2.354 173 I HA 0.355 4.525 4.170 0.000 0.000 0.292 173 I C -1.979 174.159 176.117 0.036 0.000 0.989 173 I CA -2.473 58.840 61.300 0.022 0.000 1.188 173 I CB 1.792 39.803 38.000 0.019 0.000 1.342 173 I HN 0.197 nan 8.210 nan 0.000 0.457 174 P HA 0.227 nan 4.420 nan 0.000 0.281 174 P C -0.476 176.790 177.300 -0.057 0.000 1.264 174 P CA -0.637 62.435 63.100 -0.046 0.000 0.824 174 P CB 1.170 32.623 31.700 -0.411 0.000 1.092 175 L N 0.700 121.928 121.223 0.008 0.000 2.667 175 L HA 0.203 4.543 4.340 0.000 0.000 0.278 175 L C 0.739 177.542 176.870 -0.112 0.000 1.217 175 L CA 0.787 55.611 54.840 -0.026 0.000 0.935 175 L CB -0.635 41.426 42.059 0.002 0.000 1.193 175 L HN 0.566 nan 8.230 nan 0.000 0.493 176 A N 5.426 128.178 122.820 -0.114 0.000 2.604 176 A HA 0.849 5.169 4.320 0.000 0.000 0.295 176 A C -1.253 176.264 177.584 -0.113 0.000 1.067 176 A CA -0.729 51.202 52.037 -0.177 0.000 0.683 176 A CB 2.107 20.982 19.000 -0.208 0.000 1.281 176 A HN 0.529 nan 8.150 nan 0.000 0.407 177 K N 0.705 121.014 120.400 -0.151 0.000 2.675 177 K HA 0.341 4.661 4.320 0.000 0.000 0.280 177 K C -2.103 174.450 176.600 -0.078 0.000 0.993 177 K CA -0.556 55.715 56.287 -0.028 0.000 0.863 177 K CB 0.160 32.658 32.500 -0.004 0.000 1.438 177 K HN 0.439 nan 8.250 nan 0.000 0.389 178 F N 2.487 122.347 119.950 -0.149 0.000 2.504 178 F HA 0.201 4.728 4.527 0.000 0.000 0.369 178 F C 1.801 177.537 175.800 -0.105 0.000 1.082 178 F CA -0.613 57.289 58.000 -0.163 0.000 1.216 178 F CB 0.386 39.282 39.000 -0.174 0.000 1.108 178 F HN 0.428 nan 8.300 nan 0.000 0.554 179 I N 2.043 122.622 120.570 0.016 0.000 3.226 179 I HA -0.019 4.151 4.170 0.000 0.000 0.277 179 I C 0.340 176.497 176.117 0.067 0.000 1.243 179 I CA 0.934 62.258 61.300 0.040 0.000 1.459 179 I CB -1.147 36.891 38.000 0.063 0.000 1.093 179 I HN 0.772 nan 8.210 nan 0.000 0.453 180 D N -2.707 117.745 120.400 0.087 0.000 3.213 180 D HA 0.007 4.647 4.640 0.000 0.000 0.357 180 D C 0.521 176.894 176.300 0.122 0.000 1.446 180 D CA -0.535 53.512 54.000 0.079 0.000 0.893 180 D CB 0.357 41.187 40.800 0.049 0.000 1.466 180 D HN -0.182 nan 8.370 nan 0.000 0.541 181 E N -1.180 119.068 120.200 0.080 0.000 2.209 181 E HA -0.093 4.257 4.350 0.000 0.000 0.196 181 E C 0.401 177.061 176.600 0.100 0.000 0.993 181 E CA 1.637 58.084 56.400 0.079 0.000 0.819 181 E CB 0.063 29.791 29.700 0.047 0.000 0.745 181 E HN 0.378 nan 8.360 nan 0.000 0.477 182 T N -0.282 114.310 114.554 0.064 0.000 3.714 182 T HA 0.116 4.466 4.350 0.000 0.000 0.309 182 T C -1.024 173.627 174.700 -0.081 0.000 0.958 182 T CA -0.240 61.869 62.100 0.015 0.000 1.010 182 T CB 0.409 69.290 68.868 0.022 0.000 1.202 182 T HN -0.136 nan 8.240 nan 0.000 0.476 183 T N 1.935 116.415 114.554 -0.123 0.000 3.071 183 T HA 0.559 4.909 4.350 0.000 0.000 0.311 183 T C -0.860 173.597 174.700 -0.406 0.000 1.042 183 T CA -0.419 61.556 62.100 -0.209 0.000 1.028 183 T CB 1.210 70.052 68.868 -0.043 0.000 1.068 183 T HN 0.273 nan 8.240 nan 0.000 0.451 184 I N 2.580 122.810 120.570 -0.565 0.000 2.460 184 I HA 0.452 4.622 4.170 0.000 0.000 0.298 184 I C 0.287 176.075 176.117 -0.548 0.000 0.989 184 I CA -0.820 60.064 61.300 -0.693 0.000 1.173 184 I CB 1.964 39.460 38.000 -0.840 0.000 1.338 184 I HN 0.465 nan 8.210 nan 0.000 0.456 185 Q N 6.888 126.354 119.800 -0.557 0.000 2.509 185 Q HA 0.423 4.763 4.340 0.000 0.000 0.236 185 Q C -1.332 174.298 176.000 -0.617 0.000 1.073 185 Q CA -0.598 54.748 55.803 -0.761 0.000 0.867 185 Q CB 0.697 28.975 28.738 -0.767 0.000 1.181 185 Q HN 0.616 nan 8.270 nan 0.000 0.526 186 L N 3.394 124.218 121.223 -0.666 0.000 2.455 186 L HA 0.480 4.820 4.340 0.000 0.000 0.272 186 L C 0.907 177.408 176.870 -0.615 0.000 1.174 186 L CA 0.673 55.125 54.840 -0.647 0.000 0.869 186 L CB 0.150 41.682 42.059 -0.877 0.000 1.130 186 L HN 0.926 nan 8.230 nan 0.000 0.474 187 G N 0.000 108.625 108.800 -0.291 0.000 5.446 187 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 187 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 187 G CA 0.000 45.075 45.100 -0.042 0.000 0.502 187 G HN 0.000 nan 8.290 nan 0.000 0.925