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_I 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 -0.001 0.000 0.244 9 G C 0.000 174.893 174.900 -0.011 0.000 0.946 9 G CA 0.000 45.093 45.100 -0.012 0.000 0.502 10 T N 1.688 116.253 114.554 0.018 0.000 3.244 10 T HA 0.226 4.576 4.350 -0.001 0.000 0.254 10 T C 1.887 176.647 174.700 0.101 0.000 1.024 10 T CA 0.082 62.216 62.100 0.056 0.000 0.920 10 T CB 0.086 68.998 68.868 0.073 0.000 1.042 10 T HN 0.343 nan 8.240 nan 0.000 0.572 11 R N 1.571 122.110 120.500 0.065 0.000 2.052 11 R HA 0.073 4.412 4.340 -0.001 0.000 0.226 11 R C 2.676 179.056 176.300 0.135 0.000 1.145 11 R CA 0.768 56.933 56.100 0.109 0.000 0.952 11 R CB -0.222 30.113 30.300 0.059 0.000 0.847 11 R HN 0.318 nan 8.270 nan 0.000 0.431 12 R N 1.231 121.729 120.500 -0.002 0.000 2.075 12 R HA -0.072 4.268 4.340 -0.001 0.000 0.226 12 R C 1.246 177.372 176.300 -0.291 0.000 1.114 12 R CA 1.999 58.026 56.100 -0.121 0.000 0.972 12 R CB -0.460 29.689 30.300 -0.251 0.000 0.869 12 R HN 0.063 nan 8.270 nan 0.000 0.437 13 D N 0.313 120.559 120.400 -0.257 0.000 2.149 13 D HA -0.183 4.457 4.640 -0.001 0.000 0.198 13 D C 1.617 177.974 176.300 0.094 0.000 0.990 13 D CA 1.300 55.190 54.000 -0.184 0.000 0.839 13 D CB -0.153 40.629 40.800 -0.030 0.000 0.948 13 D HN 0.310 nan 8.370 nan 0.000 0.460 14 F N 0.820 120.815 119.950 0.076 0.000 2.046 14 F HA -0.164 4.363 4.527 -0.001 0.000 0.297 14 F C 1.933 177.834 175.800 0.169 0.000 1.123 14 F CA 1.074 59.157 58.000 0.137 0.000 1.199 14 F CB -1.089 37.957 39.000 0.078 0.000 0.972 14 F HN 0.045 nan 8.300 nan 0.000 0.474 15 L N 0.094 120.949 121.223 -0.612 0.000 1.978 15 L HA -0.297 4.043 4.340 -0.001 0.000 0.218 15 L C 2.390 179.121 176.870 -0.231 0.000 1.075 15 L CA 2.088 56.558 54.840 -0.616 0.000 0.767 15 L CB -1.500 40.506 42.059 -0.088 0.000 0.890 15 L HN 0.286 nan 8.230 nan 0.000 0.434 16 Y N -1.487 118.646 120.300 -0.278 0.000 2.193 16 Y HA -0.294 4.256 4.550 -0.000 0.000 0.285 16 Y C 2.452 178.188 175.900 -0.273 0.000 1.166 16 Y CA 1.671 59.614 58.100 -0.263 0.000 1.181 16 Y CB -1.092 37.194 38.460 -0.289 0.000 0.976 16 Y HN 0.269 nan 8.280 nan 0.000 0.520 17 Y N -1.598 118.702 120.300 0.001 0.000 2.475 17 Y HA 0.125 4.675 4.550 -0.000 0.000 0.289 17 Y C 2.355 178.210 175.900 -0.075 0.000 1.121 17 Y CA 0.399 58.491 58.100 -0.014 0.000 1.257 17 Y CB -0.591 37.891 38.460 0.037 0.000 1.026 17 Y HN 0.043 nan 8.280 nan 0.000 0.555 18 A N -1.179 121.581 122.820 -0.099 0.000 1.970 18 A HA -0.090 4.229 4.320 -0.001 0.000 0.216 18 A C 2.261 179.795 177.584 -0.084 0.000 1.170 18 A CA 1.910 53.871 52.037 -0.127 0.000 0.645 18 A CB -0.916 17.812 19.000 -0.452 0.000 0.816 18 A HN 0.322 nan 8.150 nan 0.000 0.447 19 T N 0.052 114.531 114.554 -0.126 0.000 2.612 19 T HA 0.031 4.381 4.350 -0.001 0.000 0.259 19 T C 2.284 176.949 174.700 -0.057 0.000 1.065 19 T CA 1.714 63.754 62.100 -0.100 0.000 1.167 19 T CB -0.525 68.252 68.868 -0.151 0.000 0.863 19 T HN 0.565 nan 8.240 nan 0.000 0.407 20 A N 1.125 123.912 122.820 -0.054 0.000 1.997 20 A HA -0.060 4.259 4.320 -0.001 0.000 0.221 20 A C 2.441 180.038 177.584 0.021 0.000 1.172 20 A CA 2.257 54.282 52.037 -0.021 0.000 0.645 20 A CB -1.418 17.576 19.000 -0.009 0.000 0.813 20 A HN 0.563 nan 8.150 nan 0.000 0.454 21 G N -0.670 108.156 108.800 0.043 0.000 2.453 21 G HA2 -0.004 3.956 3.960 -0.001 0.000 0.215 21 G HA3 -0.004 3.956 3.960 -0.001 0.000 0.215 21 G C 1.815 176.730 174.900 0.026 0.000 1.201 21 G CA 1.516 46.646 45.100 0.050 0.000 0.784 21 G HN 0.887 nan 8.290 nan 0.000 0.545 22 A N 0.912 123.740 122.820 0.014 0.000 1.908 22 A HA 0.093 4.413 4.320 -0.001 0.000 0.218 22 A C 2.689 180.275 177.584 0.004 0.000 1.181 22 A CA 2.281 54.323 52.037 0.009 0.000 0.627 22 A CB -1.233 17.767 19.000 -0.000 0.000 0.818 22 A HN 0.621 nan 8.150 nan 0.000 0.445 23 G N -0.320 108.477 108.800 -0.005 0.000 2.587 23 G HA2 -0.115 3.844 3.960 -0.001 0.000 0.217 23 G HA3 -0.115 3.844 3.960 -0.001 0.000 0.217 23 G C 1.856 176.758 174.900 0.005 0.000 1.240 23 G CA 2.126 47.222 45.100 -0.007 0.000 0.794 23 G HN 0.967 nan 8.290 nan 0.000 0.580 24 A N -0.047 122.780 122.820 0.011 0.000 1.896 24 A HA -0.115 4.205 4.320 -0.001 0.000 0.220 24 A C 2.663 180.259 177.584 0.019 0.000 1.206 24 A CA 2.796 54.843 52.037 0.017 0.000 0.647 24 A CB -1.034 17.980 19.000 0.024 0.000 0.828 24 A HN 0.485 nan 8.150 nan 0.000 0.455 25 V N -0.186 119.739 119.914 0.018 0.000 2.231 25 V HA -0.348 3.772 4.120 -0.001 0.000 0.250 25 V C 3.028 179.136 176.094 0.023 0.000 1.058 25 V CA 2.522 64.833 62.300 0.019 0.000 1.022 25 V CB -1.653 30.180 31.823 0.017 0.000 0.640 25 V HN 0.714 nan 8.190 nan 0.000 0.445 26 A N -0.337 122.495 122.820 0.020 0.000 1.841 26 A HA -0.291 4.028 4.320 -0.001 0.000 0.216 26 A C 2.375 179.976 177.584 0.029 0.000 1.199 26 A CA 2.971 55.022 52.037 0.022 0.000 0.621 26 A CB -1.449 17.559 19.000 0.013 0.000 0.835 26 A HN 0.509 nan 8.150 nan 0.000 0.445 27 T N -0.245 114.323 114.554 0.022 0.000 2.635 27 T HA -0.255 4.095 4.350 -0.001 0.000 0.265 27 T C 1.849 176.575 174.700 0.043 0.000 1.058 27 T CA 2.243 64.358 62.100 0.026 0.000 1.162 27 T CB -0.920 67.960 68.868 0.020 0.000 0.859 27 T HN 0.690 nan 8.240 nan 0.000 0.449 28 G N 0.654 109.483 108.800 0.048 0.000 2.402 28 G HA2 0.033 3.993 3.960 -0.001 0.000 0.216 28 G HA3 0.033 3.993 3.960 -0.001 0.000 0.216 28 G C 1.832 176.797 174.900 0.109 0.000 1.162 28 G CA 0.874 46.017 45.100 0.071 0.000 0.777 28 G HN 0.639 nan 8.290 nan 0.000 0.539 29 A N 0.905 123.778 122.820 0.087 0.000 2.032 29 A HA 0.211 4.530 4.320 -0.001 0.000 0.221 29 A C 2.668 180.321 177.584 0.115 0.000 1.165 29 A CA 2.289 54.392 52.037 0.110 0.000 0.645 29 A CB -0.486 18.556 19.000 0.071 0.000 0.807 29 A HN 0.693 nan 8.150 nan 0.000 0.453 30 A N -0.734 122.134 122.820 0.079 0.000 1.850 30 A HA 0.141 4.460 4.320 -0.001 0.000 0.212 30 A C 2.157 179.774 177.584 0.054 0.000 1.208 30 A CA 1.308 53.375 52.037 0.050 0.000 0.609 30 A CB -1.008 18.010 19.000 0.030 0.000 0.860 30 A HN 0.371 nan 8.150 nan 0.000 0.448 31 V N -0.507 119.452 119.914 0.074 0.000 2.250 31 V HA -0.349 3.771 4.120 -0.001 0.000 0.250 31 V C 2.237 178.403 176.094 0.120 0.000 1.060 31 V CA 2.190 64.539 62.300 0.081 0.000 1.030 31 V CB -1.216 30.664 31.823 0.096 0.000 0.643 31 V HN 0.802 nan 8.190 nan 0.000 0.445 32 W N 2.608 123.904 121.300 -0.006 0.000 2.285 32 W HA -0.224 4.436 4.660 -0.000 0.000 0.333 32 W C -0.135 176.380 176.519 -0.007 0.000 1.290 32 W CA 2.472 59.813 57.345 -0.007 0.000 1.234 32 W CB -1.632 27.825 29.460 -0.006 0.000 1.154 32 W HN 0.304 nan 8.180 nan 0.000 0.463 33 P HA -0.217 nan 4.420 nan 0.000 0.219 33 P C 1.907 178.992 177.300 -0.359 0.000 1.146 33 P CA 1.754 64.564 63.100 -0.482 0.000 0.808 33 P CB -0.506 31.080 31.700 -0.190 0.000 0.779 34 L N -1.284 119.806 121.223 -0.221 0.000 2.201 34 L HA -0.093 4.247 4.340 -0.001 0.000 0.212 34 L C 2.685 179.437 176.870 -0.197 0.000 1.105 34 L CA 1.114 55.860 54.840 -0.156 0.000 0.775 34 L CB -0.463 41.547 42.059 -0.081 0.000 0.913 34 L HN -0.074 nan 8.230 nan 0.000 0.440 35 I N -0.917 119.483 120.570 -0.283 0.000 2.385 35 I HA -0.223 3.947 4.170 -0.001 0.000 0.244 35 I C 2.276 178.118 176.117 -0.458 0.000 1.089 35 I CA 0.894 62.023 61.300 -0.286 0.000 1.410 35 I CB -0.455 37.439 38.000 -0.177 0.000 1.117 35 I HN 0.309 nan 8.210 nan 0.000 0.429 36 N N 1.364 119.505 118.700 -0.932 0.000 2.192 36 N HA -0.291 4.448 4.740 -0.001 0.000 0.188 36 N C 1.895 177.156 175.510 -0.414 0.000 1.013 36 N CA 1.703 54.223 53.050 -0.883 0.000 0.863 36 N CB 0.082 37.753 38.487 -1.359 0.000 0.990 36 N HN 0.426 nan 8.380 nan 0.000 0.430 37 Q N 0.326 119.920 119.800 -0.343 0.000 2.268 37 Q HA -0.149 4.191 4.340 -0.001 0.000 0.210 37 Q C 1.742 177.653 176.000 -0.148 0.000 0.988 37 Q CA 1.666 57.348 55.803 -0.202 0.000 0.883 37 Q CB -0.500 28.140 28.738 -0.164 0.000 0.911 37 Q HN 0.467 nan 8.270 nan 0.000 0.430 38 M N 0.247 119.754 119.600 -0.154 0.000 2.492 38 M HA 0.033 4.513 4.480 -0.001 0.000 0.262 38 M C -0.036 176.213 176.300 -0.085 0.000 1.090 38 M CA 0.230 55.467 55.300 -0.104 0.000 1.110 38 M CB -0.095 32.450 32.600 -0.092 0.000 1.407 38 M HN 0.308 nan 8.290 nan 0.000 0.470 39 N N 0.484 119.126 118.700 -0.098 0.000 2.371 39 N HA 0.087 4.827 4.740 -0.001 0.000 0.243 39 N C -2.413 173.068 175.510 -0.049 0.000 1.287 39 N CA -1.151 51.864 53.050 -0.058 0.000 0.911 39 N CB 0.091 38.555 38.487 -0.039 0.000 1.142 39 N HN -0.120 nan 8.380 nan 0.000 0.451 40 P HA -0.041 nan 4.420 nan 0.000 0.258 40 P C -0.744 176.539 177.300 -0.029 0.000 1.172 40 P CA 0.251 63.332 63.100 -0.031 0.000 0.762 40 P CB 0.314 31.997 31.700 -0.027 0.000 0.764 41 S N 2.573 118.255 115.700 -0.031 0.000 2.584 41 S HA 0.265 4.735 4.470 -0.001 0.000 0.270 41 S C 1.553 176.142 174.600 -0.018 0.000 1.346 41 S CA -0.218 57.966 58.200 -0.027 0.000 1.018 41 S CB 0.773 63.956 63.200 -0.028 0.000 0.899 41 S HN 0.513 nan 8.310 nan 0.000 0.542 42 A N 1.113 123.925 122.820 -0.014 0.000 2.186 42 A HA -0.149 4.171 4.320 -0.001 0.000 0.219 42 A C 1.795 179.375 177.584 -0.006 0.000 1.159 42 A CA 1.474 53.507 52.037 -0.008 0.000 0.680 42 A CB -0.808 18.189 19.000 -0.005 0.000 0.787 42 A HN 0.943 nan 8.150 nan 0.000 0.467 43 D N -0.244 120.150 120.400 -0.009 0.000 2.323 43 D HA -0.049 4.591 4.640 -0.001 0.000 0.209 43 D C 1.541 177.837 176.300 -0.007 0.000 0.973 43 D CA 1.239 55.235 54.000 -0.006 0.000 0.874 43 D CB -0.581 40.214 40.800 -0.007 0.000 0.930 43 D HN 0.320 nan 8.370 nan 0.000 0.521 44 V N 1.048 120.955 119.914 -0.012 0.000 2.407 44 V HA -0.181 3.939 4.120 -0.001 0.000 0.245 44 V C 2.101 178.187 176.094 -0.013 0.000 1.041 44 V CA 0.966 63.257 62.300 -0.015 0.000 1.040 44 V CB -1.126 30.681 31.823 -0.026 0.000 0.671 44 V HN 0.123 nan 8.190 nan 0.000 0.455 45 Q N 1.563 121.356 119.800 -0.011 0.000 2.633 45 Q HA 0.017 4.357 4.340 -0.001 0.000 0.214 45 Q C 0.957 176.959 176.000 0.003 0.000 0.951 45 Q CA 0.718 56.517 55.803 -0.008 0.000 1.017 45 Q CB -0.708 28.027 28.738 -0.005 0.000 1.014 45 Q HN 0.640 nan 8.270 nan 0.000 0.591 46 A N 1.347 124.173 122.820 0.008 0.000 3.094 46 A HA 0.269 4.589 4.320 -0.001 0.000 0.288 46 A C -0.132 177.474 177.584 0.036 0.000 1.519 46 A CA -0.435 51.616 52.037 0.024 0.000 1.227 46 A CB -0.256 18.760 19.000 0.026 0.000 1.175 46 A HN 0.453 nan 8.150 nan 0.000 0.568 47 L N 2.329 123.572 121.223 0.034 0.000 2.623 47 L HA 0.320 4.660 4.340 -0.001 0.000 0.281 47 L C 0.913 177.849 176.870 0.111 0.000 1.150 47 L CA -0.187 54.683 54.840 0.050 0.000 0.965 47 L CB 0.179 42.257 42.059 0.031 0.000 1.303 47 L HN 0.673 nan 8.230 nan 0.000 0.467 48 A N 3.335 126.256 122.820 0.168 0.000 2.599 48 A HA 0.711 5.031 4.320 -0.001 0.000 0.257 48 A C -0.034 177.710 177.584 0.265 0.000 1.641 48 A CA -0.329 51.826 52.037 0.197 0.000 0.842 48 A CB 0.486 19.601 19.000 0.191 0.000 1.599 48 A HN 0.579 nan 8.150 nan 0.000 0.585 49 S N -0.412 115.395 115.700 0.178 0.000 2.706 49 S HA 0.441 4.911 4.470 -0.001 0.000 0.270 49 S C -0.344 174.208 174.600 -0.079 0.000 1.163 49 S CA -0.397 57.799 58.200 -0.006 0.000 1.042 49 S CB 0.729 63.913 63.200 -0.026 0.000 1.079 49 S HN 0.778 nan 8.310 nan 0.000 0.474 50 I N -0.819 119.539 120.570 -0.354 0.000 3.078 50 I HA 0.789 4.958 4.170 -0.001 0.000 0.318 50 I C -1.255 174.642 176.117 -0.366 0.000 1.016 50 I CA -0.728 60.468 61.300 -0.173 0.000 1.130 50 I CB 0.777 38.638 38.000 -0.232 0.000 1.397 50 I HN 0.360 nan 8.210 nan 0.000 0.570 51 F N 1.239 121.064 119.950 -0.209 0.000 2.556 51 F HA 0.611 5.138 4.527 -0.000 0.000 0.314 51 F C -0.476 175.207 175.800 -0.194 0.000 1.106 51 F CA -0.824 57.055 58.000 -0.202 0.000 0.911 51 F CB 2.141 41.053 39.000 -0.146 0.000 1.190 51 F HN 0.094 nan 8.300 nan 0.000 0.448 52 V N 1.763 121.604 119.914 -0.121 0.000 2.407 52 V HA 0.255 4.375 4.120 -0.001 0.000 0.291 52 V C -0.831 175.180 176.094 -0.138 0.000 1.018 52 V CA -0.875 61.344 62.300 -0.135 0.000 0.842 52 V CB 1.658 33.358 31.823 -0.207 0.000 0.996 52 V HN 0.685 nan 8.190 nan 0.000 0.426 53 D N 3.224 123.578 120.400 -0.078 0.000 2.343 53 D HA 0.247 4.887 4.640 -0.001 0.000 0.255 53 D C 0.187 176.438 176.300 -0.081 0.000 1.187 53 D CA 0.149 54.106 54.000 -0.071 0.000 0.875 53 D CB 1.827 42.608 40.800 -0.031 0.000 1.136 53 D HN 0.319 nan 8.370 nan 0.000 0.469 54 V N 3.546 123.390 119.914 -0.116 0.000 3.085 54 V HA 0.049 4.169 4.120 -0.001 0.000 0.345 54 V C 1.399 177.507 176.094 0.022 0.000 1.397 54 V CA 0.850 63.098 62.300 -0.086 0.000 1.165 54 V CB -0.377 31.272 31.823 -0.290 0.000 1.153 54 V HN 0.705 nan 8.190 nan 0.000 0.495 55 S N 0.650 116.365 115.700 0.026 0.000 2.368 55 S HA -0.149 4.321 4.470 -0.001 0.000 0.225 55 S C 1.755 176.412 174.600 0.095 0.000 1.030 55 S CA 1.544 59.786 58.200 0.069 0.000 0.999 55 S CB -0.687 62.539 63.200 0.042 0.000 0.844 55 S HN 0.938 nan 8.310 nan 0.000 0.459 56 S N 0.837 116.582 115.700 0.074 0.000 2.851 56 S HA 0.305 4.774 4.470 -0.001 0.000 0.227 56 S C 0.125 174.783 174.600 0.096 0.000 0.958 56 S CA -0.539 57.704 58.200 0.072 0.000 0.990 56 S CB -0.578 62.651 63.200 0.048 0.000 0.790 56 S HN 0.299 nan 8.310 nan 0.000 0.509 57 V N 2.479 122.485 119.914 0.153 0.000 2.311 57 V HA 0.391 4.511 4.120 -0.001 0.000 0.275 57 V C -0.163 176.032 176.094 0.167 0.000 1.022 57 V CA -0.705 61.707 62.300 0.186 0.000 0.830 57 V CB 0.579 32.589 31.823 0.312 0.000 1.012 57 V HN 0.266 nan 8.190 nan 0.000 0.452 58 E N 6.846 127.098 120.200 0.086 0.000 2.342 58 E HA 0.360 4.710 4.350 -0.001 0.000 0.257 58 E C -2.335 174.262 176.600 -0.006 0.000 1.150 58 E CA -1.703 54.722 56.400 0.042 0.000 0.926 58 E CB 0.184 29.897 29.700 0.022 0.000 1.074 58 E HN 0.417 nan 8.360 nan 0.000 0.449 59 P HA 0.142 nan 4.420 nan 0.000 0.279 59 P C 0.209 177.469 177.300 -0.067 0.000 1.239 59 P CA 0.102 63.140 63.100 -0.103 0.000 0.789 59 P CB 0.966 32.596 31.700 -0.116 0.000 0.933 60 G N 0.734 109.490 108.800 -0.074 0.000 2.144 60 G HA2 -0.139 3.820 3.960 -0.001 0.000 0.218 60 G HA3 -0.139 3.820 3.960 -0.001 0.000 0.218 60 G C -0.318 174.558 174.900 -0.041 0.000 0.988 60 G CA -0.204 44.860 45.100 -0.059 0.000 0.659 60 G HN 0.535 nan 8.290 nan 0.000 0.522 61 V N 0.774 120.677 119.914 -0.020 0.000 2.555 61 V HA 0.673 4.792 4.120 -0.001 0.000 0.302 61 V C 0.261 176.381 176.094 0.044 0.000 1.038 61 V CA -0.640 61.665 62.300 0.009 0.000 0.887 61 V CB 1.882 33.722 31.823 0.029 0.000 0.991 61 V HN 0.453 nan 8.190 nan 0.000 0.434 62 Q N 2.801 122.621 119.800 0.034 0.000 2.274 62 Q HA 0.658 4.998 4.340 -0.001 0.000 0.260 62 Q C -1.731 174.298 176.000 0.049 0.000 0.974 62 Q CA -0.793 55.046 55.803 0.061 0.000 0.876 62 Q CB 1.941 30.689 28.738 0.017 0.000 1.297 62 Q HN 0.619 nan 8.270 nan 0.000 0.446 63 L N 3.122 124.395 121.223 0.083 0.000 2.316 63 L HA 0.434 4.774 4.340 -0.001 0.000 0.280 63 L C -1.064 175.854 176.870 0.080 0.000 1.006 63 L CA 0.083 54.966 54.840 0.072 0.000 0.836 63 L CB 1.890 44.001 42.059 0.087 0.000 1.221 63 L HN 0.637 nan 8.230 nan 0.000 0.418 64 T N 3.937 118.532 114.554 0.068 0.000 2.749 64 T HA 0.657 5.006 4.350 -0.001 0.000 0.287 64 T C -0.376 174.393 174.700 0.116 0.000 0.970 64 T CA -0.400 61.780 62.100 0.134 0.000 0.980 64 T CB 1.323 70.265 68.868 0.124 0.000 0.924 64 T HN 0.258 nan 8.240 nan 0.000 0.456 65 V N 3.174 123.164 119.914 0.127 0.000 2.823 65 V HA 0.496 4.616 4.120 -0.001 0.000 0.312 65 V C 0.016 176.185 176.094 0.125 0.000 1.072 65 V CA -1.091 61.261 62.300 0.087 0.000 0.937 65 V CB 2.396 34.232 31.823 0.022 0.000 1.013 65 V HN 0.735 nan 8.190 nan 0.000 0.430 66 K N 2.779 123.255 120.400 0.128 0.000 2.118 66 K HA 0.602 4.922 4.320 -0.001 0.000 0.267 66 K C -1.759 175.003 176.600 0.270 0.000 0.991 66 K CA -0.305 56.087 56.287 0.175 0.000 0.916 66 K CB 1.093 33.673 32.500 0.132 0.000 1.041 66 K HN 0.475 nan 8.250 nan 0.000 0.455 67 F N 4.775 124.787 119.950 0.103 0.000 2.651 67 F HA 0.205 4.732 4.527 -0.000 0.000 0.327 67 F C -0.599 175.332 175.800 0.219 0.000 1.133 67 F CA -0.841 57.226 58.000 0.112 0.000 1.076 67 F CB 0.327 39.338 39.000 0.018 0.000 1.315 67 F HN 0.638 nan 8.300 nan 0.000 0.499 68 L N 5.968 127.081 121.223 -0.183 0.000 3.976 68 L HA -0.254 4.086 4.340 -0.001 0.000 0.418 68 L C 1.219 178.019 176.870 -0.117 0.000 1.177 68 L CA 1.212 55.885 54.840 -0.279 0.000 0.968 68 L CB -1.618 40.114 42.059 -0.544 0.000 1.933 68 L HN 1.487 nan 8.230 nan 0.000 0.976 69 G N -1.454 107.343 108.800 -0.006 0.000 2.179 69 G HA2 -0.292 3.668 3.960 -0.001 0.000 0.260 69 G HA3 -0.292 3.668 3.960 -0.001 0.000 0.260 69 G C 0.315 175.225 174.900 0.017 0.000 0.977 69 G CA 0.871 45.972 45.100 0.002 0.000 0.641 69 G HN 0.465 nan 8.290 nan 0.000 0.533 70 K N 0.771 121.208 120.400 0.062 0.000 2.350 70 K HA 0.580 4.899 4.320 -0.001 0.000 0.241 70 K C -2.757 173.973 176.600 0.216 0.000 0.994 70 K CA -2.058 54.276 56.287 0.078 0.000 0.839 70 K CB 2.851 35.320 32.500 -0.052 0.000 1.244 70 K HN 0.043 nan 8.250 nan 0.000 0.443 71 P HA 0.276 nan 4.420 nan 0.000 0.274 71 P C -0.682 176.718 177.300 0.166 0.000 1.237 71 P CA -0.141 63.067 63.100 0.181 0.000 0.793 71 P CB 0.938 32.748 31.700 0.182 0.000 0.977 72 I N 1.725 122.379 120.570 0.140 0.000 2.512 72 I HA 0.259 4.429 4.170 -0.001 0.000 0.287 72 I C -0.497 175.745 176.117 0.209 0.000 1.069 72 I CA -0.889 60.406 61.300 -0.008 0.000 1.056 72 I CB 1.388 39.283 38.000 -0.176 0.000 1.229 72 I HN 0.103 nan 8.210 nan 0.000 0.429 73 F N 6.849 126.749 119.950 -0.083 0.000 2.396 73 F HA 0.475 5.002 4.527 -0.000 0.000 0.343 73 F C 0.400 176.185 175.800 -0.024 0.000 1.104 73 F CA -1.070 56.903 58.000 -0.045 0.000 1.161 73 F CB 0.815 39.738 39.000 -0.127 0.000 1.146 73 F HN 0.151 nan 8.300 nan 0.000 0.522 74 I N 4.169 124.875 120.570 0.226 0.000 2.542 74 I HA 0.286 4.456 4.170 -0.001 0.000 0.278 74 I C -0.287 175.984 176.117 0.257 0.000 1.069 74 I CA -0.425 60.995 61.300 0.200 0.000 1.100 74 I CB 1.501 39.575 38.000 0.123 0.000 1.204 74 I HN 0.489 nan 8.210 nan 0.000 0.470 75 R N 5.575 126.250 120.500 0.291 0.000 2.460 75 R HA 0.499 4.839 4.340 -0.001 0.000 0.303 75 R C -0.479 175.907 176.300 0.144 0.000 0.968 75 R CA -0.763 55.480 56.100 0.238 0.000 0.889 75 R CB 1.745 32.232 30.300 0.311 0.000 1.123 75 R HN 0.516 nan 8.270 nan 0.000 0.455 76 R N 4.533 125.016 120.500 -0.029 0.000 2.233 76 R HA 0.217 4.557 4.340 -0.001 0.000 0.334 76 R C -0.416 175.735 176.300 -0.248 0.000 1.037 76 R CA -0.462 55.380 56.100 -0.430 0.000 0.920 76 R CB 0.517 30.472 30.300 -0.575 0.000 1.137 76 R HN 0.601 nan 8.270 nan 0.000 0.492 77 R N 1.235 121.614 120.500 -0.201 0.000 2.694 77 R HA 0.039 4.379 4.340 -0.001 0.000 0.268 77 R C 0.656 176.878 176.300 -0.128 0.000 1.061 77 R CA 0.305 56.340 56.100 -0.109 0.000 1.133 77 R CB 0.661 30.935 30.300 -0.043 0.000 1.020 77 R HN 0.601 nan 8.270 nan 0.000 0.475 78 T N -1.800 112.702 114.554 -0.086 0.000 2.810 78 T HA 0.100 4.450 4.350 -0.001 0.000 0.277 78 T C 1.081 175.745 174.700 -0.060 0.000 0.973 78 T CA -0.767 61.288 62.100 -0.076 0.000 0.949 78 T CB 0.931 69.762 68.868 -0.061 0.000 1.075 78 T HN 0.541 nan 8.240 nan 0.000 0.537 79 E N 0.377 120.547 120.200 -0.050 0.000 2.047 79 E HA -0.071 4.278 4.350 -0.001 0.000 0.191 79 E C 2.571 179.156 176.600 -0.025 0.000 0.987 79 E CA 0.991 57.370 56.400 -0.036 0.000 0.799 79 E CB -0.541 29.140 29.700 -0.031 0.000 0.752 79 E HN 0.762 nan 8.360 nan 0.000 0.449 80 A N 2.210 125.014 122.820 -0.027 0.000 1.915 80 A HA -0.310 4.010 4.320 -0.001 0.000 0.220 80 A C 1.755 179.331 177.584 -0.014 0.000 1.198 80 A CA 2.308 54.333 52.037 -0.021 0.000 0.647 80 A CB -0.647 18.336 19.000 -0.029 0.000 0.825 80 A HN 0.143 nan 8.150 nan 0.000 0.456 81 D N -0.079 120.309 120.400 -0.021 0.000 2.078 81 D HA -0.119 4.520 4.640 -0.001 0.000 0.193 81 D C 1.886 178.196 176.300 0.017 0.000 0.990 81 D CA 1.503 55.500 54.000 -0.005 0.000 0.827 81 D CB -0.524 40.266 40.800 -0.017 0.000 0.975 81 D HN 0.550 nan 8.370 nan 0.000 0.451 82 I N 0.745 121.317 120.570 0.004 0.000 2.335 82 I HA -0.255 3.915 4.170 -0.001 0.000 0.251 82 I C 2.297 178.425 176.117 0.020 0.000 1.129 82 I CA 0.847 62.154 61.300 0.013 0.000 1.402 82 I CB -0.227 37.768 38.000 -0.008 0.000 1.069 82 I HN -0.055 nan 8.210 nan 0.000 0.424 83 E N 1.616 121.823 120.200 0.012 0.000 1.997 83 E HA -0.220 4.130 4.350 -0.001 0.000 0.201 83 E C 2.023 178.641 176.600 0.029 0.000 1.011 83 E CA 1.615 58.024 56.400 0.014 0.000 0.847 83 E CB -0.463 29.240 29.700 0.006 0.000 0.787 83 E HN 0.163 nan 8.360 nan 0.000 0.472 84 L N 0.438 121.681 121.223 0.033 0.000 2.085 84 L HA -0.238 4.102 4.340 -0.001 0.000 0.218 84 L C 2.329 179.240 176.870 0.069 0.000 1.080 84 L CA 2.316 57.188 54.840 0.053 0.000 0.776 84 L CB -1.242 40.856 42.059 0.064 0.000 0.891 84 L HN 0.408 nan 8.230 nan 0.000 0.437 85 G N -1.091 107.752 108.800 0.072 0.000 2.446 85 G HA2 -0.273 3.687 3.960 -0.001 0.000 0.217 85 G HA3 -0.273 3.687 3.960 -0.001 0.000 0.217 85 G C 1.714 176.654 174.900 0.066 0.000 1.168 85 G CA 0.822 45.972 45.100 0.083 0.000 0.771 85 G HN 0.398 nan 8.290 nan 0.000 0.551 86 R N 0.545 121.075 120.500 0.050 0.000 2.276 86 R HA 0.055 4.395 4.340 -0.001 0.000 0.203 86 R C 2.438 178.761 176.300 0.038 0.000 1.017 86 R CA 0.951 57.075 56.100 0.041 0.000 1.010 86 R CB -0.025 30.294 30.300 0.031 0.000 0.900 86 R HN 0.467 nan 8.270 nan 0.000 0.469 87 S N -0.166 115.559 115.700 0.042 0.000 2.631 87 S HA 0.100 4.569 4.470 -0.001 0.000 0.217 87 S C 0.487 175.116 174.600 0.049 0.000 0.958 87 S CA -0.403 57.821 58.200 0.039 0.000 0.920 87 S CB 0.321 63.544 63.200 0.037 0.000 0.776 87 S HN -0.092 nan 8.310 nan 0.000 0.517 88 V N 3.166 123.113 119.914 0.055 0.000 2.417 88 V HA 0.409 4.528 4.120 -0.001 0.000 0.291 88 V C -0.623 175.498 176.094 0.045 0.000 1.024 88 V CA -0.779 61.557 62.300 0.059 0.000 0.861 88 V CB 1.705 33.572 31.823 0.074 0.000 0.985 88 V HN 0.437 nan 8.190 nan 0.000 0.436 89 Q N 3.539 123.362 119.800 0.039 0.000 2.261 89 Q HA 0.260 4.599 4.340 -0.001 0.000 0.252 89 Q C 1.020 177.035 176.000 0.025 0.000 0.915 89 Q CA -0.565 55.256 55.803 0.030 0.000 0.915 89 Q CB 1.660 30.413 28.738 0.025 0.000 1.204 89 Q HN 0.652 nan 8.270 nan 0.000 0.421 90 L N 2.972 124.208 121.223 0.022 0.000 2.171 90 L HA -0.259 4.080 4.340 -0.001 0.000 0.216 90 L C 1.837 178.715 176.870 0.013 0.000 1.084 90 L CA 2.549 57.399 54.840 0.018 0.000 0.771 90 L CB -0.621 41.448 42.059 0.017 0.000 0.890 90 L HN 0.929 nan 8.230 nan 0.000 0.437 91 G N -1.435 107.374 108.800 0.015 0.000 2.418 91 G HA2 -0.279 3.681 3.960 -0.001 0.000 0.217 91 G HA3 -0.279 3.681 3.960 -0.001 0.000 0.217 91 G C 1.236 176.143 174.900 0.012 0.000 1.158 91 G CA 0.668 45.776 45.100 0.012 0.000 0.771 91 G HN 0.661 nan 8.290 nan 0.000 0.545 92 Q N 0.146 119.958 119.800 0.019 0.000 2.500 92 Q HA 0.177 4.516 4.340 -0.001 0.000 0.213 92 Q C 0.720 176.719 176.000 -0.001 0.000 0.974 92 Q CA 0.081 55.898 55.803 0.022 0.000 0.918 92 Q CB -0.313 28.453 28.738 0.047 0.000 0.980 92 Q HN 0.375 nan 8.270 nan 0.000 0.505 93 L N 0.451 121.668 121.223 -0.010 0.000 2.439 93 L HA 0.112 4.452 4.340 -0.001 0.000 0.261 93 L C 1.298 178.144 176.870 -0.040 0.000 1.153 93 L CA -0.594 54.225 54.840 -0.035 0.000 0.808 93 L CB 0.831 42.877 42.059 -0.021 0.000 1.126 93 L HN -0.112 nan 8.230 nan 0.000 0.460 94 V N -1.699 118.176 119.914 -0.064 0.000 2.581 94 V HA 0.030 4.150 4.120 -0.001 0.000 0.240 94 V C 0.427 176.495 176.094 -0.042 0.000 1.054 94 V CA 0.829 63.094 62.300 -0.059 0.000 1.076 94 V CB -0.165 31.605 31.823 -0.088 0.000 0.748 94 V HN 0.762 nan 8.190 nan 0.000 0.474 95 D N -0.144 120.230 120.400 -0.043 0.000 2.256 95 D HA 0.270 4.910 4.640 -0.001 0.000 0.240 95 D C 0.596 176.891 176.300 -0.009 0.000 1.062 95 D CA 0.109 54.097 54.000 -0.021 0.000 0.832 95 D CB 2.231 43.021 40.800 -0.016 0.000 1.135 95 D HN 0.012 nan 8.370 nan 0.000 0.484 96 T N 2.329 116.882 114.554 -0.002 0.000 3.044 96 T HA 0.012 4.361 4.350 -0.001 0.000 0.255 96 T C 0.980 175.688 174.700 0.013 0.000 1.073 96 T CA -0.137 61.966 62.100 0.005 0.000 1.125 96 T CB -0.006 68.864 68.868 0.005 0.000 0.908 96 T HN 0.366 nan 8.240 nan 0.000 0.480 97 N N 1.342 120.050 118.700 0.014 0.000 2.513 97 N HA 0.157 4.897 4.740 -0.001 0.000 0.268 97 N C 1.127 176.654 175.510 0.029 0.000 1.180 97 N CA 0.201 53.263 53.050 0.020 0.000 0.948 97 N CB 1.316 39.814 38.487 0.019 0.000 1.083 97 N HN 0.186 nan 8.380 nan 0.000 0.455 98 A N 4.030 126.870 122.820 0.033 0.000 2.067 98 A HA -0.075 4.245 4.320 -0.001 0.000 0.219 98 A C 0.714 178.327 177.584 0.047 0.000 1.158 98 A CA 0.583 52.645 52.037 0.041 0.000 0.661 98 A CB -0.073 18.951 19.000 0.040 0.000 0.801 98 A HN 0.820 nan 8.150 nan 0.000 0.452 99 R N -0.663 119.863 120.500 0.044 0.000 3.416 99 R HA -0.158 4.182 4.340 -0.001 0.000 0.263 99 R C -0.602 175.734 176.300 0.060 0.000 1.053 99 R CA 0.903 57.034 56.100 0.051 0.000 0.705 99 R CB -2.694 27.640 30.300 0.057 0.000 1.124 99 R HN 0.659 nan 8.270 nan 0.000 0.444 100 N N -0.063 118.668 118.700 0.051 0.000 2.446 100 N HA 0.420 5.159 4.740 -0.001 0.000 0.265 100 N C 0.694 176.232 175.510 0.047 0.000 0.975 100 N CA 0.443 53.523 53.050 0.050 0.000 0.928 100 N CB 1.597 40.111 38.487 0.045 0.000 1.160 100 N HN 0.172 nan 8.380 nan 0.000 0.495 101 A N 3.826 126.677 122.820 0.053 0.000 2.066 101 A HA -0.055 4.265 4.320 -0.001 0.000 0.218 101 A C 1.614 179.218 177.584 0.035 0.000 1.157 101 A CA 0.748 52.814 52.037 0.049 0.000 0.670 101 A CB -0.147 18.894 19.000 0.068 0.000 0.804 101 A HN 0.742 nan 8.150 nan 0.000 0.453 102 N N 0.184 118.901 118.700 0.029 0.000 2.270 102 N HA 0.007 4.747 4.740 -0.001 0.000 0.181 102 N C 1.069 176.594 175.510 0.025 0.000 1.016 102 N CA 1.382 54.445 53.050 0.022 0.000 0.870 102 N CB -0.179 38.320 38.487 0.021 0.000 0.979 102 N HN 0.788 nan 8.380 nan 0.000 0.431 103 I N -1.754 118.834 120.570 0.029 0.000 3.449 103 I HA 0.372 4.542 4.170 -0.001 0.000 0.294 103 I C 0.040 176.172 176.117 0.025 0.000 1.163 103 I CA -0.960 60.356 61.300 0.027 0.000 1.010 103 I CB 0.747 38.765 38.000 0.029 0.000 1.307 103 I HN -0.283 nan 8.210 nan 0.000 0.518 104 D N 0.918 121.332 120.400 0.023 0.000 2.443 104 D HA 0.137 4.776 4.640 -0.001 0.000 0.234 104 D C 0.923 177.236 176.300 0.022 0.000 1.172 104 D CA 0.736 54.748 54.000 0.021 0.000 0.878 104 D CB 1.319 42.130 40.800 0.018 0.000 1.204 104 D HN 0.692 nan 8.370 nan 0.000 0.453 105 A N 2.463 125.295 122.820 0.020 0.000 2.206 105 A HA 0.169 4.489 4.320 -0.001 0.000 0.211 105 A C 1.740 179.335 177.584 0.018 0.000 1.158 105 A CA 1.030 53.079 52.037 0.020 0.000 0.761 105 A CB -0.293 18.718 19.000 0.017 0.000 0.801 105 A HN 0.608 nan 8.150 nan 0.000 0.473 106 G N -1.091 107.719 108.800 0.017 0.000 2.921 106 G HA2 0.415 4.375 3.960 -0.001 0.000 0.213 106 G HA3 0.415 4.375 3.960 -0.001 0.000 0.213 106 G C 0.804 175.714 174.900 0.017 0.000 1.143 106 G CA 0.563 45.672 45.100 0.015 0.000 0.764 106 G HN 0.721 nan 8.290 nan 0.000 0.542 107 A N 0.352 123.184 122.820 0.020 0.000 2.609 107 A HA 0.296 4.616 4.320 -0.001 0.000 0.235 107 A C 0.163 177.761 177.584 0.023 0.000 1.092 107 A CA 0.502 52.553 52.037 0.022 0.000 0.780 107 A CB 0.152 19.168 19.000 0.027 0.000 1.031 107 A HN 0.394 nan 8.150 nan 0.000 0.515 108 E N -0.315 119.900 120.200 0.024 0.000 2.212 108 E HA 0.468 4.818 4.350 -0.001 0.000 0.268 108 E C 0.218 176.836 176.600 0.029 0.000 0.902 108 E CA -0.321 56.093 56.400 0.024 0.000 0.779 108 E CB 1.728 31.441 29.700 0.021 0.000 1.172 108 E HN 0.755 nan 8.360 nan 0.000 0.409 109 A N 2.431 125.268 122.820 0.030 0.000 1.992 109 A HA -0.061 4.259 4.320 -0.001 0.000 0.203 109 A C 0.839 178.448 177.584 0.041 0.000 1.420 109 A CA 0.462 52.520 52.037 0.037 0.000 1.302 109 A CB -1.555 17.463 19.000 0.031 0.000 0.726 109 A HN 0.535 nan 8.150 nan 0.000 0.565 110 T N -3.131 111.446 114.554 0.039 0.000 2.919 110 T HA 0.124 4.474 4.350 -0.001 0.000 0.302 110 T C 0.906 175.636 174.700 0.051 0.000 1.031 110 T CA 0.116 62.241 62.100 0.041 0.000 1.127 110 T CB 1.147 70.036 68.868 0.035 0.000 0.952 110 T HN 0.425 nan 8.240 nan 0.000 0.540 111 D N 1.573 122.006 120.400 0.055 0.000 2.228 111 D HA -0.207 4.433 4.640 -0.001 0.000 0.203 111 D C 1.595 177.931 176.300 0.061 0.000 0.988 111 D CA 1.549 55.588 54.000 0.066 0.000 0.864 111 D CB 0.095 40.934 40.800 0.064 0.000 0.928 111 D HN 0.708 nan 8.370 nan 0.000 0.469 112 Q N -0.003 119.827 119.800 0.049 0.000 2.230 112 Q HA 0.024 4.364 4.340 -0.001 0.000 0.202 112 Q C 1.527 177.558 176.000 0.051 0.000 0.963 112 Q CA 0.729 56.559 55.803 0.046 0.000 0.866 112 Q CB -0.049 28.710 28.738 0.036 0.000 0.931 112 Q HN 0.214 nan 8.270 nan 0.000 0.452 113 N N -0.264 118.466 118.700 0.050 0.000 2.398 113 N HA 0.029 4.769 4.740 -0.001 0.000 0.188 113 N C 0.660 176.205 175.510 0.058 0.000 1.122 113 N CA 0.254 53.334 53.050 0.049 0.000 0.866 113 N CB 0.422 38.934 38.487 0.042 0.000 0.970 113 N HN 0.117 nan 8.380 nan 0.000 0.462 114 R N -0.255 120.287 120.500 0.069 0.000 2.307 114 R HA 0.120 4.460 4.340 -0.001 0.000 0.200 114 R C 0.804 177.160 176.300 0.093 0.000 0.893 114 R CA 0.287 56.434 56.100 0.079 0.000 1.042 114 R CB 0.026 30.380 30.300 0.089 0.000 1.059 114 R HN 0.229 nan 8.270 nan 0.000 0.530 115 T N -2.648 111.966 114.554 0.100 0.000 2.923 115 T HA 0.428 4.778 4.350 -0.001 0.000 0.281 115 T C 1.396 176.178 174.700 0.137 0.000 0.995 115 T CA -0.722 61.457 62.100 0.131 0.000 0.985 115 T CB 1.477 70.420 68.868 0.125 0.000 1.114 115 T HN -0.108 nan 8.240 nan 0.000 0.548 116 L N 0.037 121.381 121.223 0.202 0.000 2.316 116 L HA 0.222 4.562 4.340 -0.001 0.000 0.207 116 L C 0.911 177.872 176.870 0.152 0.000 1.070 116 L CA 0.222 55.181 54.840 0.199 0.000 0.820 116 L CB -0.082 42.169 42.059 0.321 0.000 0.992 116 L HN 0.797 nan 8.230 nan 0.000 0.466 117 D N -1.337 119.169 120.400 0.177 0.000 2.388 117 D HA 0.045 4.685 4.640 -0.001 0.000 0.254 117 D C 0.428 176.766 176.300 0.062 0.000 1.111 117 D CA -0.306 53.751 54.000 0.094 0.000 0.993 117 D CB 1.209 42.099 40.800 0.152 0.000 1.118 117 D HN -0.214 nan 8.370 nan 0.000 0.502 118 E N -0.006 120.212 120.200 0.030 0.000 2.299 118 E HA 0.096 4.446 4.350 -0.001 0.000 0.193 118 E C 1.676 178.286 176.600 0.017 0.000 0.998 118 E CA 0.967 57.380 56.400 0.022 0.000 0.851 118 E CB -0.454 29.252 29.700 0.010 0.000 0.795 118 E HN 0.595 nan 8.360 nan 0.000 0.492 119 A N -0.094 122.732 122.820 0.010 0.000 2.167 119 A HA 0.268 4.587 4.320 -0.001 0.000 0.214 119 A C 1.742 179.319 177.584 -0.013 0.000 1.151 119 A CA 0.969 53.001 52.037 -0.008 0.000 0.735 119 A CB -0.552 18.433 19.000 -0.024 0.000 0.802 119 A HN 0.259 nan 8.150 nan 0.000 0.467 120 G N -0.589 108.217 108.800 0.010 0.000 2.160 120 G HA2 -0.329 3.630 3.960 -0.001 0.000 0.251 120 G HA3 -0.329 3.630 3.960 -0.001 0.000 0.251 120 G C 0.587 175.470 174.900 -0.029 0.000 1.008 120 G CA 0.902 46.013 45.100 0.019 0.000 0.724 120 G HN 0.638 nan 8.290 nan 0.000 0.514 121 E N -1.358 118.773 120.200 -0.115 0.000 2.122 121 E HA 0.053 4.403 4.350 -0.001 0.000 0.190 121 E C 0.615 176.964 176.600 -0.419 0.000 0.977 121 E CA -0.011 56.194 56.400 -0.326 0.000 0.820 121 E CB 0.100 29.499 29.700 -0.502 0.000 0.770 121 E HN 0.651 nan 8.360 nan 0.000 0.462 122 W N 1.868 123.229 121.300 0.103 0.000 2.318 122 W HA 0.266 4.926 4.660 -0.001 0.000 0.362 122 W C -0.746 175.856 176.519 0.138 0.000 0.978 122 W CA -0.962 56.479 57.345 0.160 0.000 1.509 122 W CB 0.403 30.034 29.460 0.286 0.000 1.437 122 W HN 0.042 nan 8.180 nan 0.000 0.361 123 L N 5.134 126.537 121.223 0.299 0.000 2.261 123 L HA 0.570 4.910 4.340 -0.001 0.000 0.289 123 L C -0.702 176.298 176.870 0.216 0.000 1.059 123 L CA -0.463 54.517 54.840 0.233 0.000 0.816 123 L CB 0.572 42.771 42.059 0.234 0.000 1.191 123 L HN 0.072 nan 8.230 nan 0.000 0.431 124 V N 7.531 127.527 119.914 0.137 0.000 2.487 124 V HA 0.697 4.816 4.120 -0.001 0.000 0.298 124 V C -0.011 176.052 176.094 -0.052 0.000 1.028 124 V CA -0.381 61.942 62.300 0.039 0.000 0.860 124 V CB 1.606 33.417 31.823 -0.019 0.000 0.991 124 V HN 0.935 nan 8.190 nan 0.000 0.427 125 M N 2.682 122.213 119.600 -0.116 0.000 2.732 125 M HA 0.513 4.993 4.480 -0.001 0.000 0.272 125 M C -2.027 174.113 176.300 -0.267 0.000 1.203 125 M CA -0.751 54.438 55.300 -0.185 0.000 0.841 125 M CB 1.751 34.268 32.600 -0.140 0.000 1.685 125 M HN 0.376 nan 8.290 nan 0.000 0.492 126 W N 1.329 122.482 121.300 -0.244 0.000 2.565 126 W HA 0.451 5.111 4.660 -0.000 0.000 0.325 126 W C 1.214 177.331 176.519 -0.670 0.000 1.408 126 W CA -0.007 57.139 57.345 -0.333 0.000 1.350 126 W CB 0.710 30.032 29.460 -0.230 0.000 1.426 126 W HN 0.863 nan 8.180 nan 0.000 0.538 127 G N 3.232 111.501 108.800 -0.884 0.000 3.325 127 G HA2 0.196 4.155 3.960 -0.001 0.000 0.242 127 G HA3 0.196 4.155 3.960 -0.001 0.000 0.242 127 G C -0.422 173.990 174.900 -0.813 0.000 1.120 127 G CA -0.294 43.597 45.100 -2.014 0.000 1.778 127 G HN 0.309 nan 8.290 nan 0.000 0.610 128 V N 1.013 120.658 119.914 -0.448 0.000 2.289 128 V HA 0.126 4.246 4.120 -0.001 0.000 0.272 128 V C 0.834 176.803 176.094 -0.208 0.000 1.026 128 V CA -1.574 60.570 62.300 -0.259 0.000 0.807 128 V CB 0.536 32.225 31.823 -0.222 0.000 1.044 128 V HN 0.444 nan 8.190 nan 0.000 0.443 129 C N 4.866 124.059 119.300 -0.179 0.000 2.275 129 C HA -0.038 4.422 4.460 -0.001 0.000 0.391 129 C C 2.181 177.198 174.990 0.046 0.000 1.503 129 C CA 1.169 60.164 59.018 -0.039 0.000 1.502 129 C CB -0.094 27.680 27.740 0.057 0.000 2.529 129 C HN 1.038 nan 8.230 nan 0.000 0.588 130 T N 2.122 116.768 114.554 0.153 0.000 3.160 130 T HA -0.029 4.320 4.350 -0.001 0.000 0.257 130 T C 1.344 176.126 174.700 0.135 0.000 1.147 130 T CA 1.459 63.620 62.100 0.101 0.000 1.064 130 T CB -0.513 68.421 68.868 0.110 0.000 0.949 130 T HN 0.965 nan 8.240 nan 0.000 0.526 131 H N 0.799 119.901 119.070 0.053 0.000 2.281 131 H HA 0.224 4.780 4.556 -0.001 0.000 0.310 131 H C 1.437 176.750 175.328 -0.024 0.000 1.052 131 H CA 0.953 57.010 56.048 0.014 0.000 1.331 131 H CB 0.055 29.841 29.762 0.041 0.000 1.419 131 H HN 0.309 nan 8.280 nan 0.000 0.518 132 L N -1.525 119.551 121.223 -0.246 0.000 2.840 132 L HA 0.283 4.623 4.340 -0.001 0.000 0.249 132 L C 1.417 178.209 176.870 -0.129 0.000 1.119 132 L CA 0.612 55.255 54.840 -0.328 0.000 0.930 132 L CB 1.748 43.492 42.059 -0.526 0.000 1.295 132 L HN 0.735 nan 8.230 nan 0.000 0.534 133 G N -1.022 107.742 108.800 -0.060 0.000 3.211 133 G HA2 -0.176 3.784 3.960 -0.001 0.000 0.202 133 G HA3 -0.176 3.784 3.960 -0.001 0.000 0.202 133 G C 0.372 175.239 174.900 -0.056 0.000 1.035 133 G CA -0.097 44.962 45.100 -0.070 0.000 0.846 133 G HN 0.132 nan 8.290 nan 0.000 0.464 134 c N 1.424 120.010 118.600 -0.024 0.000 2.867 134 c HA 0.507 5.077 4.570 -0.001 0.000 0.385 134 c C 1.559 175.626 174.090 -0.038 0.000 1.270 134 c CA 1.026 57.340 56.329 -0.025 0.000 2.000 134 c CB 0.907 43.404 42.510 -0.022 0.000 2.664 134 c HN 0.684 nan 8.230 nan 0.000 0.730 135 S N 2.172 117.875 115.700 0.004 0.000 2.423 135 S HA 0.422 4.891 4.470 -0.001 0.000 0.317 135 S C -2.452 172.236 174.600 0.148 0.000 1.065 135 S CA -1.069 57.166 58.200 0.059 0.000 1.111 135 S CB 0.142 63.438 63.200 0.160 0.000 0.968 135 S HN 0.570 nan 8.310 nan 0.000 0.474 136 P HA 0.155 nan 4.420 nan 0.000 0.266 136 P C -0.607 176.913 177.300 0.367 0.000 1.195 136 P CA -0.116 63.087 63.100 0.172 0.000 0.768 136 P CB 0.220 31.965 31.700 0.074 0.000 0.838 137 I N 2.014 122.741 120.570 0.262 0.000 2.396 137 I HA 0.212 4.382 4.170 -0.001 0.000 0.289 137 I C 1.515 177.790 176.117 0.262 0.000 1.056 137 I CA 0.034 61.476 61.300 0.237 0.000 1.365 137 I CB 0.554 38.648 38.000 0.155 0.000 1.407 137 I HN 0.434 nan 8.210 nan 0.000 0.509 138 G N 3.586 112.476 108.800 0.150 0.000 2.783 138 G HA2 0.434 4.394 3.960 -0.001 0.000 0.182 138 G HA3 0.434 4.394 3.960 -0.001 0.000 0.182 138 G C 0.838 175.563 174.900 -0.292 0.000 1.516 138 G CA -0.108 44.793 45.100 -0.332 0.000 1.079 138 G HN 1.043 nan 8.290 nan 0.000 0.573 139 G N -2.336 106.266 108.800 -0.330 0.000 2.246 139 G HA2 0.110 4.070 3.960 -0.001 0.000 0.273 139 G HA3 0.110 4.070 3.960 -0.001 0.000 0.273 139 G C 0.341 175.112 174.900 -0.214 0.000 1.055 139 G CA 0.478 45.453 45.100 -0.209 0.000 0.851 139 G HN 1.886 nan 8.290 nan 0.000 0.500 140 V N -1.879 117.830 119.914 -0.341 0.000 4.923 140 V HA -0.129 3.990 4.120 -0.001 0.000 0.378 140 V C 0.615 176.619 176.094 -0.150 0.000 0.678 140 V CA 1.497 63.641 62.300 -0.261 0.000 1.503 140 V CB -1.720 30.006 31.823 -0.162 0.000 1.812 140 V HN 1.545 nan 8.190 nan 0.000 0.469 141 S N 1.712 117.337 115.700 -0.124 0.000 2.595 141 S HA 0.964 5.434 4.470 -0.001 0.000 0.281 141 S C 0.250 174.939 174.600 0.148 0.000 1.117 141 S CA 0.033 58.245 58.200 0.020 0.000 0.873 141 S CB 2.165 65.415 63.200 0.083 0.000 1.108 141 S HN 2.484 nan 8.310 nan 0.000 0.477 142 G N 1.235 110.129 108.800 0.157 0.000 2.719 142 G HA2 -0.083 3.877 3.960 -0.001 0.000 0.686 142 G HA3 -0.083 3.877 3.960 -0.001 0.000 0.686 142 G C -0.505 174.635 174.900 0.399 0.000 1.201 142 G CA -0.741 44.590 45.100 0.386 0.000 0.768 142 G HN 0.675 nan 8.290 nan 0.000 0.629 143 D N 0.080 120.776 120.400 0.494 0.000 2.420 143 D HA 0.010 4.650 4.640 -0.001 0.000 0.233 143 D C 0.992 177.069 176.300 -0.372 0.000 1.017 143 D CA 1.200 55.135 54.000 -0.109 0.000 0.951 143 D CB -0.180 40.343 40.800 -0.462 0.000 0.877 143 D HN 0.354 nan 8.370 nan 0.000 0.528 144 F N -0.978 119.039 119.950 0.112 0.000 2.733 144 F HA 0.303 4.830 4.527 -0.000 0.000 0.380 144 F C 1.400 177.246 175.800 0.077 0.000 1.324 144 F CA -0.751 57.300 58.000 0.084 0.000 1.178 144 F CB 0.543 39.609 39.000 0.111 0.000 1.093 144 F HN -0.131 nan 8.300 nan 0.000 0.512 145 G N 0.752 109.645 108.800 0.154 0.000 2.341 145 G HA2 -0.121 3.838 3.960 -0.001 0.000 0.292 145 G HA3 -0.121 3.838 3.960 -0.001 0.000 0.292 145 G C 0.759 175.665 174.900 0.010 0.000 1.021 145 G CA 0.496 45.630 45.100 0.055 0.000 0.905 145 G HN 0.830 nan 8.290 nan 0.000 0.508 146 G N -1.517 107.322 108.800 0.065 0.000 2.844 146 G HA2 0.558 4.518 3.960 -0.001 0.000 0.204 146 G HA3 0.558 4.518 3.960 -0.001 0.000 0.204 146 G C -0.221 174.503 174.900 -0.292 0.000 1.815 146 G CA -0.119 44.950 45.100 -0.052 0.000 0.739 146 G HN 0.354 nan 8.290 nan 0.000 0.807 147 W N -0.612 120.859 121.300 0.286 0.000 2.950 147 W HA 0.651 5.311 4.660 -0.000 0.000 0.340 147 W C -1.776 174.962 176.519 0.365 0.000 1.139 147 W CA -0.832 56.666 57.345 0.254 0.000 1.188 147 W CB 2.214 31.774 29.460 0.168 0.000 1.426 147 W HN 0.197 nan 8.180 nan 0.000 0.531 148 F N 2.946 123.069 119.950 0.288 0.000 2.507 148 F HA 0.426 4.953 4.527 -0.001 0.000 0.328 148 F C -0.663 175.218 175.800 0.135 0.000 1.136 148 F CA -1.503 56.569 58.000 0.119 0.000 0.930 148 F CB 0.649 39.635 39.000 -0.024 0.000 1.166 148 F HN 0.199 nan 8.300 nan 0.000 0.436 149 C N 10.475 129.521 119.300 -0.422 0.000 2.322 149 C HA 0.407 4.866 4.460 -0.001 0.000 0.343 149 C C -0.986 173.467 174.990 -0.894 0.000 1.190 149 C CA -1.707 57.062 59.018 -0.415 0.000 1.704 149 C CB -0.177 27.535 27.740 -0.046 0.000 2.293 149 C HN 0.745 nan 8.230 nan 0.000 0.523 150 P HA -0.007 nan 4.420 nan 0.000 0.234 150 P C 1.351 178.464 177.300 -0.312 0.000 1.167 150 P CA 0.957 63.711 63.100 -0.577 0.000 0.763 150 P CB -0.121 31.428 31.700 -0.251 0.000 0.835 151 c N -1.143 117.286 118.600 -0.284 0.000 2.466 151 c HA -0.026 4.544 4.570 -0.001 0.000 0.278 151 c C 1.666 175.328 174.090 -0.713 0.000 1.288 151 c CA 1.072 57.174 56.329 -0.379 0.000 1.722 151 c CB -1.833 40.549 42.510 -0.212 0.000 2.017 151 c HN 0.406 nan 8.230 nan 0.000 0.488 152 H N -1.913 117.183 119.070 0.044 0.000 3.233 152 H HA 0.344 4.900 4.556 -0.000 0.000 0.252 152 H C 0.974 176.355 175.328 0.089 0.000 1.175 152 H CA 0.506 56.613 56.048 0.099 0.000 1.018 152 H CB -0.172 29.706 29.762 0.193 0.000 2.006 152 H HN 0.302 nan 8.280 nan 0.000 0.714 153 G N 1.314 110.171 108.800 0.095 0.000 2.353 153 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.294 153 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.294 153 G C -0.310 174.814 174.900 0.373 0.000 1.077 153 G CA 0.415 45.707 45.100 0.320 0.000 1.098 153 G HN 0.313 nan 8.290 nan 0.000 0.511 154 S N 0.783 116.601 115.700 0.196 0.000 2.451 154 S HA 0.606 5.076 4.470 -0.001 0.000 0.301 154 S C 0.066 174.865 174.600 0.331 0.000 1.116 154 S CA -0.719 57.639 58.200 0.263 0.000 1.093 154 S CB 0.902 64.225 63.200 0.204 0.000 1.017 154 S HN 0.470 nan 8.310 nan 0.000 0.482 155 H N 1.832 121.066 119.070 0.273 0.000 2.472 155 H HA 0.419 4.975 4.556 -0.001 0.000 0.338 155 H C -1.260 174.090 175.328 0.036 0.000 1.133 155 H CA -0.267 55.999 56.048 0.363 0.000 1.216 155 H CB 1.166 31.180 29.762 0.420 0.000 1.497 155 H HN 0.508 nan 8.280 nan 0.000 0.500 156 Y N 0.974 121.486 120.300 0.354 0.000 2.499 156 Y HA 0.090 4.640 4.550 -0.000 0.000 0.347 156 Y C 0.286 176.394 175.900 0.347 0.000 0.987 156 Y CA -1.062 57.205 58.100 0.280 0.000 1.044 156 Y CB 1.356 40.031 38.460 0.360 0.000 1.245 156 Y HN 0.684 nan 8.280 nan 0.000 0.461 157 D N -1.232 119.396 120.400 0.380 0.000 2.478 157 D HA 0.145 4.784 4.640 -0.001 0.000 0.269 157 D C 0.817 177.369 176.300 0.420 0.000 1.232 157 D CA -0.477 53.732 54.000 0.347 0.000 1.059 157 D CB 0.375 41.304 40.800 0.215 0.000 1.104 157 D HN 0.385 nan 8.370 nan 0.000 0.566 158 S N -2.120 113.750 115.700 0.283 0.000 2.653 158 S HA 0.105 4.575 4.470 -0.001 0.000 0.233 158 S C 1.239 176.049 174.600 0.350 0.000 0.970 158 S CA 0.244 58.596 58.200 0.254 0.000 0.947 158 S CB -0.600 62.671 63.200 0.118 0.000 0.771 158 S HN 0.665 nan 8.310 nan 0.000 0.538 159 A N 0.188 123.215 122.820 0.344 0.000 2.469 159 A HA 0.690 5.010 4.320 -0.001 0.000 0.245 159 A C 1.365 179.109 177.584 0.267 0.000 1.221 159 A CA 0.076 52.272 52.037 0.265 0.000 0.946 159 A CB -0.306 18.798 19.000 0.173 0.000 1.049 159 A HN 1.374 nan 8.150 nan 0.000 0.529 160 G N 0.200 109.237 108.800 0.395 0.000 2.160 160 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.244 160 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.244 160 G C 0.028 175.130 174.900 0.336 0.000 1.022 160 G CA 0.215 45.480 45.100 0.275 0.000 0.741 160 G HN 0.625 nan 8.290 nan 0.000 0.508 161 R N -0.746 119.928 120.500 0.290 0.000 2.474 161 R HA 0.626 4.966 4.340 -0.001 0.000 0.295 161 R C 0.296 176.576 176.300 -0.035 0.000 0.980 161 R CA -1.075 55.110 56.100 0.141 0.000 0.934 161 R CB 1.468 31.804 30.300 0.060 0.000 1.101 161 R HN 0.251 nan 8.270 nan 0.000 0.469 162 I N 2.052 122.474 120.570 -0.247 0.000 2.588 162 I HA 0.026 4.196 4.170 -0.001 0.000 0.283 162 I C 0.465 176.337 176.117 -0.409 0.000 1.119 162 I CA 0.398 61.338 61.300 -0.600 0.000 1.419 162 I CB 0.507 38.194 38.000 -0.521 0.000 1.394 162 I HN 0.595 nan 8.210 nan 0.000 0.562 163 R N 5.385 125.581 120.500 -0.507 0.000 2.568 163 R HA 0.309 4.648 4.340 -0.001 0.000 0.254 163 R C -0.172 175.879 176.300 -0.415 0.000 0.925 163 R CA -0.092 55.627 56.100 -0.636 0.000 1.025 163 R CB 0.200 29.585 30.300 -1.526 0.000 1.428 163 R HN 0.626 nan 8.270 nan 0.000 0.573 164 K N -0.423 119.845 120.400 -0.219 0.000 2.562 164 K HA 0.440 4.760 4.320 -0.001 0.000 0.267 164 K C -0.925 175.721 176.600 0.078 0.000 0.938 164 K CA 0.173 56.458 56.287 -0.004 0.000 0.840 164 K CB 2.012 34.575 32.500 0.105 0.000 1.390 164 K HN 0.153 nan 8.250 nan 0.000 0.428 165 G N 2.393 111.236 108.800 0.072 0.000 2.566 165 G HA2 -0.126 3.834 3.960 -0.001 0.000 0.599 165 G HA3 -0.126 3.834 3.960 -0.001 0.000 0.599 165 G C -2.009 172.857 174.900 -0.058 0.000 1.292 165 G CA -0.342 44.794 45.100 0.060 0.000 0.922 165 G HN 0.460 nan 8.290 nan 0.000 0.514 166 P HA 0.227 nan 4.420 nan 0.000 0.223 166 P C 1.179 178.322 177.300 -0.261 0.000 1.151 166 P CA 1.538 64.456 63.100 -0.303 0.000 0.787 166 P CB -0.157 31.151 31.700 -0.652 0.000 0.788 167 A N 2.524 125.238 122.820 -0.177 0.000 2.587 167 A HA 0.117 4.437 4.320 -0.001 0.000 0.235 167 A C -1.226 176.327 177.584 -0.053 0.000 1.044 167 A CA -0.345 51.676 52.037 -0.027 0.000 0.754 167 A CB -0.478 18.532 19.000 0.016 0.000 0.968 167 A HN 0.208 nan 8.150 nan 0.000 0.509 168 P HA 0.246 nan 4.420 nan 0.000 0.291 168 P C -0.226 177.065 177.300 -0.014 0.000 1.388 168 P CA 0.341 63.428 63.100 -0.020 0.000 1.061 168 P CB 0.701 32.400 31.700 -0.002 0.000 1.534 169 E N -0.336 119.868 120.200 0.005 0.000 2.445 169 E HA 0.310 4.660 4.350 -0.001 0.000 0.279 169 E C -0.669 175.973 176.600 0.069 0.000 1.018 169 E CA -0.922 55.492 56.400 0.023 0.000 0.816 169 E CB 1.129 30.851 29.700 0.036 0.000 1.356 169 E HN -0.076 nan 8.360 nan 0.000 0.462 170 N N 0.994 119.741 118.700 0.079 0.000 2.513 170 N HA 0.231 4.970 4.740 -0.001 0.000 0.274 170 N C -0.206 175.412 175.510 0.180 0.000 1.189 170 N CA -0.205 52.939 53.050 0.157 0.000 0.975 170 N CB 0.615 39.163 38.487 0.102 0.000 1.157 170 N HN 0.335 nan 8.380 nan 0.000 0.465 171 L N 2.081 123.430 121.223 0.210 0.000 2.601 171 L HA 0.047 4.387 4.340 -0.001 0.000 0.277 171 L C -1.906 174.999 176.870 0.058 0.000 1.219 171 L CA -1.032 53.830 54.840 0.036 0.000 0.915 171 L CB -0.412 41.541 42.059 -0.176 0.000 1.160 171 L HN 0.215 nan 8.230 nan 0.000 0.494 172 P HA 0.208 nan 4.420 nan 0.000 0.271 172 P C -0.631 176.787 177.300 0.196 0.000 1.218 172 P CA -0.049 63.153 63.100 0.171 0.000 0.780 172 P CB 0.718 32.545 31.700 0.212 0.000 0.901 173 I N 4.357 124.998 120.570 0.119 0.000 2.354 173 I HA 0.354 4.524 4.170 -0.001 0.000 0.292 173 I C -1.986 174.151 176.117 0.034 0.000 0.989 173 I CA -2.493 58.818 61.300 0.019 0.000 1.188 173 I CB 1.847 39.856 38.000 0.016 0.000 1.342 173 I HN 0.197 nan 8.210 nan 0.000 0.457 174 P HA 0.225 nan 4.420 nan 0.000 0.278 174 P C -0.472 176.795 177.300 -0.055 0.000 1.258 174 P CA -0.615 62.458 63.100 -0.045 0.000 0.811 174 P CB 1.181 32.640 31.700 -0.403 0.000 1.063 175 L N 0.779 122.008 121.223 0.010 0.000 2.640 175 L HA 0.207 4.547 4.340 -0.001 0.000 0.280 175 L C 0.746 177.551 176.870 -0.108 0.000 1.229 175 L CA 0.812 55.637 54.840 -0.024 0.000 0.919 175 L CB -0.574 41.487 42.059 0.003 0.000 1.168 175 L HN 0.574 nan 8.230 nan 0.000 0.496 176 A N 5.245 127.999 122.820 -0.111 0.000 2.605 176 A HA 0.830 5.150 4.320 -0.001 0.000 0.294 176 A C -1.308 176.210 177.584 -0.110 0.000 1.062 176 A CA -0.753 51.180 52.037 -0.173 0.000 0.682 176 A CB 2.041 20.920 19.000 -0.203 0.000 1.278 176 A HN 0.527 nan 8.150 nan 0.000 0.410 177 K N 0.790 121.102 120.400 -0.147 0.000 2.653 177 K HA 0.345 4.664 4.320 -0.001 0.000 0.274 177 K C -2.043 174.517 176.600 -0.067 0.000 0.974 177 K CA -0.558 55.715 56.287 -0.025 0.000 0.868 177 K CB 0.111 32.611 32.500 0.001 0.000 1.408 177 K HN 0.439 nan 8.250 nan 0.000 0.397 178 F N 2.517 122.378 119.950 -0.147 0.000 2.543 178 F HA 0.167 4.694 4.527 -0.001 0.000 0.375 178 F C 1.812 177.551 175.800 -0.103 0.000 1.075 178 F CA -0.550 57.354 58.000 -0.160 0.000 1.225 178 F CB 0.333 39.231 39.000 -0.171 0.000 1.099 178 F HN 0.431 nan 8.300 nan 0.000 0.561 179 I N 2.093 122.674 120.570 0.019 0.000 3.226 179 I HA -0.021 4.149 4.170 -0.001 0.000 0.277 179 I C 0.366 176.523 176.117 0.067 0.000 1.243 179 I CA 0.936 62.261 61.300 0.042 0.000 1.459 179 I CB -1.161 36.879 38.000 0.066 0.000 1.093 179 I HN 0.776 nan 8.210 nan 0.000 0.453 180 D N -2.611 117.841 120.400 0.086 0.000 3.485 180 D HA 0.007 4.647 4.640 -0.001 0.000 0.358 180 D C 0.476 176.847 176.300 0.118 0.000 1.487 180 D CA -0.517 53.529 54.000 0.077 0.000 0.922 180 D CB 0.296 41.125 40.800 0.048 0.000 1.479 180 D HN -0.167 nan 8.370 nan 0.000 0.567 181 E N -1.151 119.096 120.200 0.079 0.000 2.204 181 E HA -0.050 4.300 4.350 -0.001 0.000 0.195 181 E C 0.430 177.091 176.600 0.101 0.000 0.990 181 E CA 1.533 57.981 56.400 0.081 0.000 0.821 181 E CB 0.080 29.809 29.700 0.048 0.000 0.750 181 E HN 0.378 nan 8.360 nan 0.000 0.477 182 T N -0.100 114.490 114.554 0.061 0.000 3.714 182 T HA 0.112 4.462 4.350 -0.001 0.000 0.309 182 T C -0.976 173.675 174.700 -0.083 0.000 0.958 182 T CA -0.224 61.883 62.100 0.011 0.000 1.010 182 T CB 0.391 69.270 68.868 0.018 0.000 1.202 182 T HN -0.140 nan 8.240 nan 0.000 0.476 183 T N 1.936 116.417 114.554 -0.122 0.000 3.071 183 T HA 0.562 4.912 4.350 -0.001 0.000 0.311 183 T C -0.853 173.609 174.700 -0.397 0.000 1.042 183 T CA -0.416 61.562 62.100 -0.204 0.000 1.028 183 T CB 1.227 70.070 68.868 -0.041 0.000 1.068 183 T HN 0.269 nan 8.240 nan 0.000 0.451 184 I N 2.625 122.861 120.570 -0.556 0.000 2.412 184 I HA 0.438 4.608 4.170 -0.001 0.000 0.296 184 I C 0.316 176.110 176.117 -0.539 0.000 0.987 184 I CA -0.799 60.092 61.300 -0.682 0.000 1.180 184 I CB 1.941 39.445 38.000 -0.826 0.000 1.340 184 I HN 0.470 nan 8.210 nan 0.000 0.455 185 Q N 7.058 126.529 119.800 -0.549 0.000 2.563 185 Q HA 0.415 4.755 4.340 -0.001 0.000 0.232 185 Q C -1.276 174.355 176.000 -0.616 0.000 1.106 185 Q CA -0.603 54.745 55.803 -0.758 0.000 0.913 185 Q CB 0.637 28.917 28.738 -0.763 0.000 1.175 185 Q HN 0.617 nan 8.270 nan 0.000 0.540 186 L N 3.359 124.184 121.223 -0.663 0.000 2.455 186 L HA 0.458 4.798 4.340 -0.001 0.000 0.272 186 L C 0.912 177.419 176.870 -0.604 0.000 1.174 186 L CA 0.702 55.157 54.840 -0.643 0.000 0.869 186 L CB 0.084 41.618 42.059 -0.874 0.000 1.130 186 L HN 0.921 nan 8.230 nan 0.000 0.474 187 G N 0.000 108.633 108.800 -0.279 0.000 5.446 187 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 187 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 187 G CA 0.000 45.079 45.100 -0.036 0.000 0.502 187 G HN 0.000 nan 8.290 nan 0.000 0.925