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 2qxg_1_A DATA FIRST_RESID 16 DATA SEQUENCE IIDGAPcARG SHPWQVALLS GXNQLHcGGV LVNERWVLTA AHcKMNEYTV DATA SEQUENCE HLXGSDTLGD RRXXAQRIKA SKSFRHPGYS TQTHVNDLML VKLNSQARLS DATA SEQUENCE SMVKKVRLPS XRcEPXPGTT cTVSGWGTTT SPDVTFPSDL McVDVKLISP DATA SEQUENCE QDcTKVYKDL LENSMLcAGI SKKNACNGDS GGPLVcRGXX XXTLQGLVSW DATA SEQUENCE GTFPGQPNDP GVYTQVcKFT KWINDTMKKH R 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.109 176.117 -0.014 0.000 1.063 16 I CA 0.000 61.296 61.300 -0.006 0.000 1.566 16 I CB 0.000 37.981 38.000 -0.031 0.000 1.214 17 I N 4.214 124.776 120.570 -0.013 0.000 2.378 17 I HA 0.323 4.493 4.170 0.001 0.000 0.291 17 I C 0.188 176.295 176.117 -0.017 0.000 0.992 17 I CA -0.169 61.118 61.300 -0.021 0.000 1.154 17 I CB 1.381 39.364 38.000 -0.028 0.000 1.315 17 I HN 0.755 nan 8.210 nan 0.000 0.448 18 D N 4.128 124.516 120.400 -0.020 0.000 2.775 18 D HA -0.120 4.520 4.640 0.001 0.000 0.235 18 D C -0.008 176.284 176.300 -0.014 0.000 1.120 18 D CA 1.184 55.175 54.000 -0.016 0.000 0.708 18 D CB -0.645 40.146 40.800 -0.015 0.000 1.084 18 D HN 0.839 nan 8.370 nan 0.000 0.434 19 G N -0.968 107.822 108.800 -0.017 0.000 3.135 19 G HA2 0.983 4.943 3.960 0.001 0.000 0.159 19 G HA3 0.983 4.943 3.960 0.001 0.000 0.159 19 G C -0.586 174.302 174.900 -0.021 0.000 1.244 19 G CA 0.190 45.279 45.100 -0.019 0.000 0.965 19 G HN 1.041 nan 8.290 nan 0.000 0.599 20 A N -1.327 121.476 122.820 -0.029 0.000 2.586 20 A HA 0.760 5.080 4.320 0.001 0.000 0.291 20 A C -3.178 174.381 177.584 -0.042 0.000 1.062 20 A CA -0.930 51.092 52.037 -0.026 0.000 0.666 20 A CB 0.916 19.907 19.000 -0.015 0.000 1.281 20 A HN 0.370 nan 8.150 nan 0.000 0.421 21 P HA 0.277 nan 4.420 nan 0.000 0.264 21 P C -0.284 176.986 177.300 -0.051 0.000 1.193 21 P CA 0.003 63.076 63.100 -0.045 0.000 0.763 21 P CB 0.071 31.762 31.700 -0.014 0.000 0.810 22 c N 3.192 121.735 118.600 -0.095 0.000 2.657 22 c HA 0.424 4.994 4.570 0.001 0.000 0.404 22 c C 1.233 175.318 174.090 -0.008 0.000 1.291 22 c CA -0.475 55.813 56.329 -0.067 0.000 2.218 22 c CB -0.188 42.209 42.510 -0.188 0.000 2.687 22 c HN 0.599 nan 8.230 nan 0.000 0.634 23 A N 2.889 125.729 122.820 0.033 0.000 2.491 23 A HA 0.294 4.614 4.320 0.001 0.000 0.261 23 A C 0.663 178.265 177.584 0.030 0.000 1.101 23 A CA -0.005 52.048 52.037 0.028 0.000 0.772 23 A CB 0.033 19.049 19.000 0.027 0.000 1.043 23 A HN 0.935 nan 8.150 nan 0.000 0.501 24 R N 2.147 122.659 120.500 0.020 0.000 2.619 24 R HA 0.178 4.519 4.340 0.001 0.000 0.268 24 R C 1.376 177.679 176.300 0.005 0.000 0.990 24 R CA 1.561 57.672 56.100 0.020 0.000 1.092 24 R CB -0.070 30.243 30.300 0.022 0.000 0.935 24 R HN 1.800 nan 8.270 nan 0.000 0.415 25 G N 1.776 110.573 108.800 -0.005 0.000 2.189 25 G HA2 -0.377 3.584 3.960 0.001 0.000 0.267 25 G HA3 -0.377 3.584 3.960 0.001 0.000 0.267 25 G C 0.666 175.510 174.900 -0.094 0.000 0.975 25 G CA 0.910 45.985 45.100 -0.040 0.000 0.644 25 G HN 0.790 nan 8.290 nan 0.000 0.537 26 S N -1.119 114.529 115.700 -0.087 0.000 2.528 26 S HA 0.205 4.675 4.470 0.001 0.000 0.219 26 S C 0.844 175.083 174.600 -0.601 0.000 0.985 26 S CA 1.019 59.089 58.200 -0.217 0.000 0.914 26 S CB -0.000 63.123 63.200 -0.129 0.000 0.776 26 S HN 0.569 nan 8.310 nan 0.000 0.526 27 H N 1.765 120.534 119.070 -0.503 0.000 2.355 27 H HA 0.360 4.917 4.556 0.001 0.000 0.232 27 H C -2.076 172.720 175.328 -0.886 0.000 1.422 27 H CA -1.662 53.781 56.048 -1.008 0.000 1.261 27 H CB 0.815 30.153 29.762 -0.707 0.000 1.595 27 H HN 0.279 nan 8.280 nan 0.000 0.529 28 P HA -0.131 nan 4.420 nan 0.000 0.230 28 P C 0.564 177.716 177.300 -0.246 0.000 1.158 28 P CA 0.946 63.822 63.100 -0.373 0.000 0.769 28 P CB 0.147 31.714 31.700 -0.222 0.000 0.807 29 W N -0.209 121.142 121.300 0.086 0.000 3.239 29 W HA 0.400 5.060 4.660 -0.000 0.000 0.348 29 W C 0.249 176.838 176.519 0.117 0.000 1.183 29 W CA -0.587 56.809 57.345 0.086 0.000 1.819 29 W CB -0.860 28.639 29.460 0.064 0.000 1.091 29 W HN 0.007 nan 8.180 nan 0.000 0.629 30 Q N 3.125 123.033 119.800 0.181 0.000 2.256 30 Q HA 0.384 4.725 4.340 0.001 0.000 0.254 30 Q C -0.305 175.864 176.000 0.281 0.000 0.916 30 Q CA -0.130 55.824 55.803 0.251 0.000 0.932 30 Q CB 1.840 30.624 28.738 0.077 0.000 1.207 30 Q HN 0.103 nan 8.270 nan 0.000 0.426 31 V N 0.094 120.201 119.914 0.322 0.000 3.164 31 V HA 1.059 5.179 4.120 0.001 0.000 0.313 31 V C -0.994 175.354 176.094 0.424 0.000 1.188 31 V CA -0.705 61.799 62.300 0.340 0.000 1.058 31 V CB 1.522 33.469 31.823 0.207 0.000 1.110 31 V HN 0.921 nan 8.190 nan 0.000 0.453 32 A N 1.224 124.223 122.820 0.299 0.000 2.455 32 A HA 0.830 5.151 4.320 0.001 0.000 0.300 32 A C -1.085 176.561 177.584 0.105 0.000 1.040 32 A CA -0.660 51.487 52.037 0.183 0.000 0.697 32 A CB 1.382 20.291 19.000 -0.153 0.000 1.265 32 A HN 0.970 nan 8.150 nan 0.000 0.407 33 L N 2.958 124.250 121.223 0.115 0.000 2.275 33 L HA 0.586 4.926 4.340 0.001 0.000 0.288 33 L C -0.743 176.195 176.870 0.114 0.000 1.046 33 L CA -0.292 54.631 54.840 0.139 0.000 0.805 33 L CB 0.964 43.154 42.059 0.217 0.000 1.193 33 L HN 0.599 nan 8.230 nan 0.000 0.426 34 L N 2.278 123.542 121.223 0.067 0.000 2.341 34 L HA 0.523 4.863 4.340 0.001 0.000 0.267 34 L C 0.034 176.892 176.870 -0.021 0.000 1.009 34 L CA -0.636 54.206 54.840 0.002 0.000 0.819 34 L CB 2.280 44.305 42.059 -0.056 0.000 1.323 34 L HN 0.584 nan 8.230 nan 0.000 0.425 35 S N 0.419 116.086 115.700 -0.055 0.000 2.512 35 S HA 0.749 5.219 4.470 0.001 0.000 0.291 35 S C 0.173 174.728 174.600 -0.075 0.000 1.151 35 S CA -0.111 58.032 58.200 -0.095 0.000 1.120 35 S CB 0.676 63.808 63.200 -0.114 0.000 1.029 35 S HN 1.237 nan 8.310 nan 0.000 0.485 39 Q N 1.437 121.169 119.800 -0.113 0.000 2.333 39 Q HA 0.319 4.659 4.340 0.001 0.000 0.265 39 Q C -0.153 175.747 176.000 -0.166 0.000 0.989 39 Q CA -0.739 54.974 55.803 -0.151 0.000 0.842 39 Q CB 2.635 31.301 28.738 -0.119 0.000 1.262 39 Q HN 0.217 nan 8.270 nan 0.000 0.451 40 L N 3.438 124.504 121.223 -0.262 0.000 2.578 40 L HA -0.119 4.221 4.340 0.001 0.000 0.279 40 L C 1.057 177.844 176.870 -0.138 0.000 1.227 40 L CA 1.164 55.862 54.840 -0.236 0.000 0.900 40 L CB 0.089 41.944 42.059 -0.339 0.000 1.144 40 L HN 0.703 nan 8.230 nan 0.000 0.496 41 H N 4.106 123.111 119.070 -0.107 0.000 2.408 41 H HA 0.271 4.827 4.556 0.000 0.000 0.271 41 H C -0.098 175.236 175.328 0.011 0.000 0.957 41 H CA 0.654 56.676 56.048 -0.045 0.000 1.170 41 H CB 0.873 30.630 29.762 -0.009 0.000 1.458 41 H HN 0.666 nan 8.280 nan 0.000 0.491 42 c N -1.221 117.407 118.600 0.047 0.000 3.251 42 c HA 0.640 5.210 4.570 0.001 0.000 0.376 42 c C 0.534 174.699 174.090 0.126 0.000 1.791 42 c CA -0.184 56.158 56.329 0.022 0.000 1.163 42 c CB 1.308 43.815 42.510 -0.005 0.000 2.128 42 c HN 0.623 nan 8.230 nan 0.000 0.429 43 G N -1.032 107.842 108.800 0.123 0.000 3.140 43 G HA2 0.864 4.824 3.960 0.001 0.000 0.271 43 G HA3 0.864 4.824 3.960 0.001 0.000 0.271 43 G C -0.602 174.382 174.900 0.140 0.000 1.370 43 G CA 0.072 45.285 45.100 0.190 0.000 1.014 43 G HN 1.649 nan 8.290 nan 0.000 0.541 44 G N -2.406 106.497 108.800 0.172 0.000 2.320 44 G HA2 0.634 4.595 3.960 0.001 0.000 0.296 44 G HA3 0.634 4.595 3.960 0.001 0.000 0.296 44 G C -1.378 173.640 174.900 0.197 0.000 1.306 44 G CA 0.424 45.611 45.100 0.144 0.000 0.836 44 G HN 1.886 nan 8.290 nan 0.000 0.517 45 V N -2.311 117.714 119.914 0.184 0.000 3.007 45 V HA 0.876 4.996 4.120 0.001 0.000 0.311 45 V C -0.887 175.329 176.094 0.203 0.000 1.120 45 V CA -1.202 61.242 62.300 0.239 0.000 0.980 45 V CB 1.781 33.732 31.823 0.214 0.000 1.033 45 V HN 1.160 nan 8.190 nan 0.000 0.429 46 L N 3.553 124.918 121.223 0.237 0.000 2.260 46 L HA 0.506 4.846 4.340 0.001 0.000 0.289 46 L C 0.861 177.837 176.870 0.176 0.000 1.057 46 L CA 0.432 55.390 54.840 0.196 0.000 0.811 46 L CB 1.364 43.538 42.059 0.191 0.000 1.184 46 L HN 0.679 nan 8.230 nan 0.000 0.429 47 V N 3.936 123.950 119.914 0.168 0.000 2.283 47 V HA -0.008 4.112 4.120 0.001 0.000 0.243 47 V C 0.608 176.782 176.094 0.132 0.000 1.039 47 V CA 1.676 64.055 62.300 0.130 0.000 1.016 47 V CB -0.905 30.996 31.823 0.129 0.000 0.650 47 V HN 1.010 nan 8.190 nan 0.000 0.449 48 N N -2.111 116.697 118.700 0.179 0.000 3.364 48 N HA 0.158 4.899 4.740 0.001 0.000 0.294 48 N C 0.192 175.787 175.510 0.142 0.000 1.562 48 N CA -0.513 52.629 53.050 0.154 0.000 0.862 48 N CB 0.562 39.144 38.487 0.159 0.000 1.691 48 N HN -0.163 nan 8.380 nan 0.000 0.572 49 E N -0.478 119.785 120.200 0.106 0.000 2.147 49 E HA -0.171 4.179 4.350 0.001 0.000 0.199 49 E C 0.753 177.366 176.600 0.022 0.000 1.005 49 E CA 1.570 58.006 56.400 0.061 0.000 0.810 49 E CB -0.023 29.704 29.700 0.044 0.000 0.736 49 E HN 0.480 nan 8.360 nan 0.000 0.460 50 R N -1.057 119.451 120.500 0.014 0.000 2.662 50 R HA 0.171 4.511 4.340 0.001 0.000 0.396 50 R C -1.330 174.731 176.300 -0.398 0.000 1.096 50 R CA -0.155 55.831 56.100 -0.189 0.000 1.081 50 R CB 0.294 30.429 30.300 -0.276 0.000 1.382 50 R HN 0.040 nan 8.270 nan 0.000 0.580 51 W N -0.097 121.217 121.300 0.023 0.000 3.097 51 W HA 0.401 5.057 4.660 -0.006 0.000 0.335 51 W C -0.940 175.596 176.519 0.028 0.000 1.114 51 W CA -0.719 56.639 57.345 0.023 0.000 1.231 51 W CB 1.910 31.375 29.460 0.009 0.000 1.388 51 W HN -0.333 nan 8.180 nan 0.000 0.485 52 V N 4.766 124.858 119.914 0.295 0.000 2.628 52 V HA 0.489 4.609 4.120 0.001 0.000 0.306 52 V C -0.417 175.791 176.094 0.190 0.000 1.045 52 V CA -1.069 61.339 62.300 0.180 0.000 0.905 52 V CB 1.801 33.665 31.823 0.068 0.000 0.997 52 V HN 0.484 nan 8.190 nan 0.000 0.436 53 L N 3.584 124.896 121.223 0.148 0.000 2.334 53 L HA 0.861 5.201 4.340 0.001 0.000 0.276 53 L C -0.095 176.824 176.870 0.082 0.000 1.014 53 L CA 0.301 55.218 54.840 0.129 0.000 0.815 53 L CB 2.154 44.283 42.059 0.117 0.000 1.268 53 L HN 0.885 nan 8.230 nan 0.000 0.428 54 T N 1.943 116.527 114.554 0.050 0.000 2.661 54 T HA 0.530 4.880 4.350 0.001 0.000 0.305 54 T C -1.505 173.167 174.700 -0.047 0.000 1.535 54 T CA 0.146 62.249 62.100 0.005 0.000 1.000 54 T CB 0.969 69.827 68.868 -0.016 0.000 1.811 54 T HN 0.738 nan 8.240 nan 0.000 0.471 55 A N 0.479 123.236 122.820 -0.105 0.000 2.354 55 A HA 0.726 5.046 4.320 0.001 0.000 0.269 55 A C 1.458 178.904 177.584 -0.230 0.000 1.109 55 A CA 0.388 52.314 52.037 -0.185 0.000 0.800 55 A CB 0.256 19.068 19.000 -0.313 0.000 1.045 55 A HN 1.292 nan 8.150 nan 0.000 0.489 56 A N 0.992 123.630 122.820 -0.304 0.000 2.014 56 A HA -0.073 4.247 4.320 0.001 0.000 0.218 56 A C 1.617 179.008 177.584 -0.321 0.000 1.163 56 A CA 1.457 53.223 52.037 -0.452 0.000 0.652 56 A CB -0.773 17.600 19.000 -1.045 0.000 0.808 56 A HN 1.042 nan 8.150 nan 0.000 0.449 57 H N -2.587 116.386 119.070 -0.161 0.000 2.547 57 H HA 0.095 4.651 4.556 0.001 0.000 0.266 57 H C 0.691 176.079 175.328 0.100 0.000 0.988 57 H CA 0.858 56.950 56.048 0.073 0.000 1.147 57 H CB -0.558 29.304 29.762 0.167 0.000 1.365 57 H HN 0.350 nan 8.280 nan 0.000 0.589 58 c N 1.572 120.069 118.600 -0.173 0.000 2.780 58 c HA 0.174 4.744 4.570 0.001 0.000 0.287 58 c C 1.042 175.307 174.090 0.292 0.000 1.288 58 c CA -0.670 55.706 56.329 0.077 0.000 1.713 58 c CB -1.373 41.116 42.510 -0.035 0.000 1.955 58 c HN 0.398 nan 8.230 nan 0.000 0.613 59 K N 1.819 122.324 120.400 0.176 0.000 2.489 59 K HA 0.235 4.556 4.320 0.001 0.000 0.278 59 K C -0.221 176.406 176.600 0.045 0.000 1.000 59 K CA 1.261 57.653 56.287 0.175 0.000 1.012 59 K CB 0.197 32.760 32.500 0.104 0.000 0.903 59 K HN 0.322 nan 8.250 nan 0.000 0.485 60 M N 3.027 122.533 119.600 -0.158 0.000 2.575 60 M HA 0.170 4.651 4.480 0.001 0.000 0.284 60 M C 0.702 176.662 176.300 -0.567 0.000 1.253 60 M CA -0.724 54.265 55.300 -0.519 0.000 0.861 60 M CB 1.934 33.988 32.600 -0.911 0.000 1.733 60 M HN 0.784 nan 8.290 nan 0.000 0.462 61 N N 0.283 118.736 118.700 -0.410 0.000 2.244 61 N HA -0.057 4.684 4.740 0.001 0.000 0.183 61 N C -0.217 175.087 175.510 -0.344 0.000 1.016 61 N CA 1.017 53.895 53.050 -0.287 0.000 0.866 61 N CB 0.661 39.034 38.487 -0.190 0.000 0.980 61 N HN 0.579 nan 8.380 nan 0.000 0.430 62 E N -1.031 118.867 120.200 -0.504 0.000 2.335 62 E HA 0.205 4.555 4.350 0.001 0.000 0.280 62 E C -1.832 174.471 176.600 -0.496 0.000 0.918 62 E CA -0.569 55.605 56.400 -0.377 0.000 0.765 62 E CB 1.094 30.681 29.700 -0.189 0.000 1.218 62 E HN 0.054 nan 8.360 nan 0.000 0.425 63 Y N 0.303 120.552 120.300 -0.085 0.000 2.524 63 Y HA 0.470 5.022 4.550 0.002 0.000 0.344 63 Y C 0.047 175.912 175.900 -0.058 0.000 1.012 63 Y CA -0.924 57.129 58.100 -0.079 0.000 1.068 63 Y CB 2.408 40.832 38.460 -0.060 0.000 1.249 63 Y HN 0.232 nan 8.280 nan 0.000 0.468 64 T N 2.401 117.024 114.554 0.116 0.000 2.977 64 T HA 0.402 4.752 4.350 0.001 0.000 0.346 64 T C -0.717 174.021 174.700 0.064 0.000 1.140 64 T CA -0.543 61.589 62.100 0.054 0.000 1.040 64 T CB 0.010 68.883 68.868 0.009 0.000 1.046 64 T HN 0.347 nan 8.240 nan 0.000 0.494 65 V N 3.888 123.837 119.914 0.058 0.000 2.530 65 V HA 0.241 4.361 4.120 0.001 0.000 0.282 65 V C 0.257 176.386 176.094 0.059 0.000 1.048 65 V CA -0.616 61.717 62.300 0.056 0.000 0.997 65 V CB 0.433 32.272 31.823 0.027 0.000 0.987 65 V HN 0.834 nan 8.190 nan 0.000 0.477 66 H N 5.029 124.080 119.070 -0.032 0.000 2.488 66 H HA 0.736 5.293 4.556 0.001 0.000 0.322 66 H C -0.967 174.360 175.328 -0.002 0.000 1.078 66 H CA -0.469 55.544 56.048 -0.060 0.000 1.260 66 H CB 0.983 30.644 29.762 -0.170 0.000 1.425 66 H HN 0.487 nan 8.280 nan 0.000 0.471 70 S N -0.531 115.210 115.700 0.067 0.000 2.669 70 S HA 0.265 4.735 4.470 0.001 0.000 0.304 70 S C -0.614 174.254 174.600 0.446 0.000 1.021 70 S CA -0.318 58.003 58.200 0.201 0.000 0.854 70 S CB 0.806 64.107 63.200 0.168 0.000 1.048 70 S HN 0.047 nan 8.310 nan 0.000 0.452 71 D N 2.045 122.645 120.400 0.333 0.000 2.347 71 D HA 0.058 4.699 4.640 0.001 0.000 0.213 71 D C 0.095 176.711 176.300 0.526 0.000 0.985 71 D CA 0.751 55.004 54.000 0.421 0.000 0.879 71 D CB 0.273 41.168 40.800 0.159 0.000 0.919 71 D HN 0.431 nan 8.370 nan 0.000 0.526 72 T N 1.952 116.698 114.554 0.321 0.000 2.756 72 T HA 0.321 4.671 4.350 0.001 0.000 0.290 72 T C 0.532 175.216 174.700 -0.025 0.000 0.985 72 T CA -0.561 61.643 62.100 0.173 0.000 0.955 72 T CB 1.654 70.590 68.868 0.113 0.000 0.930 72 T HN -0.061 nan 8.240 nan 0.000 0.451 73 L N 3.020 124.053 121.223 -0.317 0.000 2.513 73 L HA 0.361 4.702 4.340 0.001 0.000 0.272 73 L C 1.499 178.226 176.870 -0.238 0.000 1.187 73 L CA 0.422 54.908 54.840 -0.590 0.000 0.895 73 L CB 0.033 41.647 42.059 -0.742 0.000 1.147 73 L HN 1.071 nan 8.230 nan 0.000 0.483 74 G N 1.671 110.390 108.800 -0.135 0.000 2.176 74 G HA2 -0.240 3.720 3.960 0.001 0.000 0.232 74 G HA3 -0.240 3.720 3.960 0.001 0.000 0.232 74 G C 0.159 175.068 174.900 0.015 0.000 0.986 74 G CA -0.098 44.976 45.100 -0.044 0.000 0.643 74 G HN 0.676 nan 8.290 nan 0.000 0.522 75 D N 0.798 121.236 120.400 0.064 0.000 2.493 75 D HA 0.144 4.785 4.640 0.001 0.000 0.240 75 D C 1.936 178.259 176.300 0.039 0.000 1.142 75 D CA 0.195 54.233 54.000 0.062 0.000 0.872 75 D CB 0.450 41.309 40.800 0.099 0.000 1.173 75 D HN 0.627 nan 8.370 nan 0.000 0.467 76 R N 3.098 123.610 120.500 0.021 0.000 2.285 76 R HA -0.002 4.338 4.340 0.001 0.000 0.213 76 R C 0.507 176.808 176.300 0.002 0.000 1.068 76 R CA 0.477 56.582 56.100 0.008 0.000 1.004 76 R CB 0.210 30.514 30.300 0.005 0.000 0.873 76 R HN 0.275 nan 8.270 nan 0.000 0.467 81 Q N 0.333 120.028 119.800 -0.175 0.000 2.271 81 Q HA 0.580 4.920 4.340 0.001 0.000 0.258 81 Q C -0.731 175.198 176.000 -0.117 0.000 0.936 81 Q CA -0.376 55.360 55.803 -0.112 0.000 0.909 81 Q CB 1.844 30.530 28.738 -0.087 0.000 1.253 81 Q HN 0.525 nan 8.270 nan 0.000 0.440 82 R N 2.665 123.128 120.500 -0.062 0.000 2.337 82 R HA 0.481 4.821 4.340 0.001 0.000 0.319 82 R C -0.797 175.488 176.300 -0.025 0.000 0.954 82 R CA -0.542 55.537 56.100 -0.035 0.000 0.840 82 R CB 0.961 31.251 30.300 -0.016 0.000 1.164 82 R HN 0.439 nan 8.270 nan 0.000 0.472 83 I N 2.605 123.163 120.570 -0.019 0.000 2.509 83 I HA 0.368 4.538 4.170 0.001 0.000 0.293 83 I C 0.129 176.245 176.117 -0.003 0.000 1.020 83 I CA -0.948 60.342 61.300 -0.017 0.000 1.088 83 I CB 1.884 39.869 38.000 -0.026 0.000 1.267 83 I HN 0.385 nan 8.210 nan 0.000 0.430 84 K N 3.568 123.965 120.400 -0.004 0.000 2.110 84 K HA 0.814 5.134 4.320 0.001 0.000 0.263 84 K C -0.555 176.055 176.600 0.015 0.000 0.975 84 K CA -0.566 55.729 56.287 0.014 0.000 0.895 84 K CB 2.251 34.752 32.500 0.002 0.000 1.060 84 K HN 0.776 nan 8.250 nan 0.000 0.448 85 A N 1.162 124.022 122.820 0.066 0.000 2.393 85 A HA 0.434 4.755 4.320 0.001 0.000 0.306 85 A C -0.081 177.587 177.584 0.141 0.000 1.050 85 A CA -0.636 51.442 52.037 0.068 0.000 0.724 85 A CB 1.519 20.536 19.000 0.029 0.000 1.248 85 A HN 0.663 nan 8.150 nan 0.000 0.424 86 S N 0.628 116.363 115.700 0.058 0.000 2.539 86 S HA 0.136 4.607 4.470 0.001 0.000 0.226 86 S C 0.576 175.183 174.600 0.013 0.000 1.054 86 S CA 0.368 58.586 58.200 0.029 0.000 0.910 86 S CB 0.127 63.320 63.200 -0.011 0.000 0.818 86 S HN 0.692 nan 8.310 nan 0.000 0.490 87 K N 2.406 122.790 120.400 -0.027 0.000 2.138 87 K HA 0.610 4.931 4.320 0.001 0.000 0.263 87 K C -0.725 175.724 176.600 -0.252 0.000 0.965 87 K CA -0.313 55.875 56.287 -0.166 0.000 0.868 87 K CB 1.563 33.988 32.500 -0.125 0.000 1.083 87 K HN 0.242 nan 8.250 nan 0.000 0.443 88 S N 1.255 116.636 115.700 -0.531 0.000 2.536 88 S HA 0.640 5.110 4.470 0.001 0.000 0.271 88 S C -1.151 172.979 174.600 -0.783 0.000 1.134 88 S CA -1.036 56.913 58.200 -0.418 0.000 0.897 88 S CB 0.549 63.729 63.200 -0.034 0.000 1.094 88 S HN 0.388 nan 8.310 nan 0.000 0.473 89 F N 0.841 120.878 119.950 0.145 0.000 2.499 89 F HA 0.563 5.093 4.527 0.004 0.000 0.333 89 F C 0.594 176.565 175.800 0.285 0.000 1.138 89 F CA -0.807 57.293 58.000 0.165 0.000 0.945 89 F CB 1.751 40.804 39.000 0.090 0.000 1.181 89 F HN 0.399 nan 8.300 nan 0.000 0.435 90 R N 0.433 121.141 120.500 0.346 0.000 2.457 90 R HA 0.275 4.615 4.340 0.001 0.000 0.284 90 R C -0.503 175.988 176.300 0.318 0.000 1.024 90 R CA -1.102 55.152 56.100 0.257 0.000 1.025 90 R CB 0.787 31.167 30.300 0.132 0.000 1.063 90 R HN 0.618 nan 8.270 nan 0.000 0.493 91 H N 4.127 123.141 119.070 -0.093 0.000 3.034 91 H HA -0.001 4.555 4.556 0.000 0.000 0.324 91 H C -1.279 174.042 175.328 -0.012 0.000 1.015 91 H CA -0.868 54.927 56.048 -0.421 0.000 1.429 91 H CB 1.023 30.357 29.762 -0.714 0.000 1.429 91 H HN 0.375 nan 8.280 nan 0.000 0.585 92 P HA -0.126 nan 4.420 nan 0.000 0.218 92 P C 1.073 178.448 177.300 0.125 0.000 1.148 92 P CA 1.701 64.820 63.100 0.031 0.000 0.822 92 P CB 0.049 31.749 31.700 -0.001 0.000 0.784 93 G N -1.743 107.215 108.800 0.263 0.000 3.026 93 G HA2 -0.112 3.848 3.960 0.001 0.000 0.208 93 G HA3 -0.112 3.848 3.960 0.001 0.000 0.208 93 G C 0.250 175.291 174.900 0.235 0.000 1.169 93 G CA -0.292 44.976 45.100 0.280 0.000 0.788 93 G HN 0.235 nan 8.290 nan 0.000 0.533 94 Y N 1.587 121.966 120.300 0.132 0.000 2.480 94 Y HA 0.418 4.969 4.550 0.001 0.000 0.338 94 Y C 0.191 176.107 175.900 0.027 0.000 1.220 94 Y CA -0.794 57.342 58.100 0.060 0.000 1.430 94 Y CB 1.080 39.578 38.460 0.063 0.000 1.311 94 Y HN -0.035 nan 8.280 nan 0.000 0.575 95 S N 3.264 118.382 115.700 -0.970 0.000 2.605 95 S HA 0.233 4.703 4.470 0.001 0.000 0.308 95 S C 0.436 174.317 174.600 -1.199 0.000 1.113 95 S CA -0.161 57.537 58.200 -0.837 0.000 1.049 95 S CB 0.545 63.484 63.200 -0.434 0.000 1.001 95 S HN 0.871 nan 8.310 nan 0.000 0.480 96 T N 2.526 116.599 114.554 -0.802 0.000 3.163 96 T HA 0.043 4.393 4.350 0.001 0.000 0.260 96 T C 1.084 175.450 174.700 -0.557 0.000 1.156 96 T CA 0.592 62.384 62.100 -0.514 0.000 1.072 96 T CB -0.063 68.701 68.868 -0.172 0.000 0.937 96 T HN 0.537 nan 8.240 nan 0.000 0.528 97 Q N 1.138 120.597 119.800 -0.568 0.000 2.462 97 Q HA 0.111 4.451 4.340 0.001 0.000 0.224 97 Q C 2.531 178.199 176.000 -0.553 0.000 0.911 97 Q CA 1.721 57.242 55.803 -0.471 0.000 0.925 97 Q CB -0.166 28.399 28.738 -0.289 0.000 1.063 97 Q HN 0.772 nan 8.270 nan 0.000 0.572 98 T N -3.196 111.055 114.554 -0.505 0.000 3.037 98 T HA 0.046 4.396 4.350 0.001 0.000 0.251 98 T C 0.301 174.794 174.700 -0.346 0.000 1.079 98 T CA 0.254 62.120 62.100 -0.389 0.000 1.067 98 T CB 0.009 68.734 68.868 -0.239 0.000 0.948 98 T HN 0.262 nan 8.240 nan 0.000 0.496 99 H N -0.567 118.330 119.070 -0.288 0.000 2.903 99 H HA -0.110 4.446 4.556 0.000 0.000 0.285 99 H C 0.202 175.563 175.328 0.056 0.000 1.231 99 H CA 0.598 56.591 56.048 -0.092 0.000 1.135 99 H CB -2.213 27.455 29.762 -0.157 0.000 1.328 99 H HN 0.484 nan 8.280 nan 0.000 0.388 100 V N 1.559 121.502 119.914 0.049 0.000 2.732 100 V HA 0.158 4.279 4.120 0.001 0.000 0.297 100 V C 0.995 177.194 176.094 0.176 0.000 1.060 100 V CA 0.063 62.432 62.300 0.115 0.000 1.038 100 V CB 1.086 32.936 31.823 0.044 0.000 1.003 100 V HN 0.718 nan 8.190 nan 0.000 0.481 101 N N 3.213 121.992 118.700 0.131 0.000 2.740 101 N HA -0.185 4.555 4.740 0.001 0.000 0.248 101 N C -0.151 175.364 175.510 0.008 0.000 1.062 101 N CA 1.170 54.211 53.050 -0.016 0.000 0.704 101 N CB -1.009 37.457 38.487 -0.035 0.000 0.968 101 N HN 0.894 nan 8.380 nan 0.000 0.547 102 D N 1.315 121.754 120.400 0.066 0.000 2.608 102 D HA 0.306 4.946 4.640 0.001 0.000 0.224 102 D C 0.296 176.475 176.300 -0.201 0.000 1.123 102 D CA -0.136 53.880 54.000 0.027 0.000 1.030 102 D CB -0.296 40.658 40.800 0.256 0.000 1.093 102 D HN 0.517 nan 8.370 nan 0.000 0.497 103 L N -0.492 120.543 121.223 -0.313 0.000 2.424 103 L HA 0.760 5.100 4.340 0.001 0.000 0.258 103 L C -1.105 175.680 176.870 -0.141 0.000 0.995 103 L CA -1.149 53.533 54.840 -0.262 0.000 0.821 103 L CB 2.252 44.067 42.059 -0.407 0.000 1.383 103 L HN 0.095 nan 8.230 nan 0.000 0.410 104 M N 2.580 122.194 119.600 0.022 0.000 2.413 104 M HA 0.536 5.017 4.480 0.001 0.000 0.287 104 M C -2.337 174.116 176.300 0.255 0.000 1.186 104 M CA -0.458 54.941 55.300 0.165 0.000 0.927 104 M CB 2.575 35.193 32.600 0.030 0.000 1.715 104 M HN 0.747 nan 8.290 nan 0.000 0.478 105 L N 4.261 125.719 121.223 0.392 0.000 2.295 105 L HA 0.700 5.040 4.340 0.001 0.000 0.285 105 L C -1.099 176.039 176.870 0.446 0.000 1.035 105 L CA -0.910 54.169 54.840 0.399 0.000 0.806 105 L CB 1.951 44.184 42.059 0.291 0.000 1.214 105 L HN 0.493 nan 8.230 nan 0.000 0.426 106 V N 3.701 123.814 119.914 0.332 0.000 2.448 106 V HA 0.315 4.435 4.120 0.001 0.000 0.295 106 V C -0.069 176.058 176.094 0.056 0.000 1.025 106 V CA -0.838 61.517 62.300 0.091 0.000 0.859 106 V CB 1.755 33.446 31.823 -0.221 0.000 0.988 106 V HN 0.595 nan 8.190 nan 0.000 0.431 107 K N 5.140 125.457 120.400 -0.138 0.000 2.253 107 K HA 0.545 4.866 4.320 0.001 0.000 0.277 107 K C -0.662 175.752 176.600 -0.309 0.000 1.053 107 K CA -0.577 55.385 56.287 -0.542 0.000 0.892 107 K CB 0.736 32.871 32.500 -0.608 0.000 1.102 107 K HN 0.613 nan 8.250 nan 0.000 0.469 108 L N 4.264 125.304 121.223 -0.305 0.000 2.416 108 L HA 0.035 4.375 4.340 0.001 0.000 0.272 108 L C 1.187 177.966 176.870 -0.152 0.000 1.161 108 L CA -0.394 54.344 54.840 -0.170 0.000 0.845 108 L CB 0.339 42.319 42.059 -0.132 0.000 1.119 108 L HN 0.733 nan 8.230 nan 0.000 0.464 109 N N 0.339 118.985 118.700 -0.089 0.000 2.205 109 N HA -0.122 4.619 4.740 0.001 0.000 0.186 109 N C 0.023 175.493 175.510 -0.067 0.000 1.015 109 N CA 1.038 54.048 53.050 -0.067 0.000 0.862 109 N CB 0.158 38.622 38.487 -0.039 0.000 0.986 109 N HN 0.750 nan 8.380 nan 0.000 0.429 110 S N -1.500 114.160 115.700 -0.067 0.000 2.549 110 S HA 0.246 4.717 4.470 0.001 0.000 0.280 110 S C -0.796 173.767 174.600 -0.061 0.000 1.109 110 S CA -1.072 57.094 58.200 -0.056 0.000 0.905 110 S CB 2.191 65.369 63.200 -0.038 0.000 1.081 110 S HN 0.146 nan 8.310 nan 0.000 0.477 111 Q N 1.065 120.834 119.800 -0.051 0.000 2.315 111 Q HA 0.387 4.728 4.340 0.001 0.000 0.289 111 Q C -0.025 175.960 176.000 -0.026 0.000 1.044 111 Q CA -0.129 55.650 55.803 -0.041 0.000 0.920 111 Q CB 0.435 29.159 28.738 -0.024 0.000 1.214 111 Q HN 0.934 nan 8.270 nan 0.000 0.392 112 A N 5.023 127.833 122.820 -0.017 0.000 2.366 112 A HA 0.195 4.516 4.320 0.001 0.000 0.272 112 A C -0.161 177.424 177.584 0.001 0.000 1.135 112 A CA -0.322 51.711 52.037 -0.008 0.000 0.804 112 A CB 0.392 19.395 19.000 0.005 0.000 1.064 112 A HN 0.874 nan 8.150 nan 0.000 0.499 113 R N 3.723 124.221 120.500 -0.004 0.000 2.291 113 R HA 0.236 4.576 4.340 0.001 0.000 0.333 113 R C -0.744 175.560 176.300 0.007 0.000 1.082 113 R CA -0.156 55.944 56.100 0.000 0.000 0.948 113 R CB -0.234 30.062 30.300 -0.006 0.000 1.009 113 R HN 0.754 nan 8.270 nan 0.000 0.460 114 L N 3.964 125.197 121.223 0.017 0.000 2.453 114 L HA 0.062 4.402 4.340 0.001 0.000 0.272 114 L C 0.638 177.518 176.870 0.017 0.000 1.182 114 L CA 0.422 55.277 54.840 0.025 0.000 0.858 114 L CB 0.979 43.060 42.059 0.036 0.000 1.120 114 L HN 0.854 nan 8.230 nan 0.000 0.474 115 S N -0.357 115.352 115.700 0.016 0.000 3.070 115 S HA 0.252 4.722 4.470 0.001 0.000 0.320 115 S C 0.668 175.275 174.600 0.010 0.000 1.215 115 S CA -0.005 58.201 58.200 0.010 0.000 0.956 115 S CB 1.004 64.204 63.200 0.001 0.000 1.337 115 S HN 0.549 nan 8.310 nan 0.000 0.639 116 S N 0.221 115.923 115.700 0.004 0.000 2.414 116 S HA 0.062 4.533 4.470 0.001 0.000 0.227 116 S C 1.449 176.043 174.600 -0.009 0.000 1.022 116 S CA 0.697 58.897 58.200 0.001 0.000 0.958 116 S CB -0.545 62.654 63.200 -0.001 0.000 0.797 116 S HN 0.509 nan 8.310 nan 0.000 0.493 117 M N 1.530 121.123 119.600 -0.013 0.000 2.495 117 M HA 0.369 4.849 4.480 0.001 0.000 0.237 117 M C -0.387 175.897 176.300 -0.027 0.000 1.131 117 M CA 0.227 55.512 55.300 -0.025 0.000 1.032 117 M CB 0.353 32.942 32.600 -0.018 0.000 1.513 117 M HN 0.109 nan 8.290 nan 0.000 0.488 118 V N 1.056 120.966 119.914 -0.007 0.000 2.380 118 V HA 0.393 4.514 4.120 0.001 0.000 0.286 118 V C -0.269 175.854 176.094 0.049 0.000 1.015 118 V CA -0.767 61.541 62.300 0.015 0.000 0.834 118 V CB 1.872 33.702 31.823 0.012 0.000 1.009 118 V HN 0.198 nan 8.190 nan 0.000 0.428 119 K N 2.758 123.212 120.400 0.091 0.000 2.439 119 K HA 0.672 4.992 4.320 0.001 0.000 0.260 119 K C -0.949 175.795 176.600 0.240 0.000 1.032 119 K CA -1.164 55.214 56.287 0.151 0.000 0.882 119 K CB 2.770 35.371 32.500 0.170 0.000 1.420 119 K HN 0.427 nan 8.250 nan 0.000 0.455 120 K N 0.864 121.389 120.400 0.209 0.000 2.118 120 K HA 0.286 4.606 4.320 0.001 0.000 0.267 120 K C -0.428 176.268 176.600 0.159 0.000 0.991 120 K CA -0.646 55.750 56.287 0.181 0.000 0.916 120 K CB 1.785 34.349 32.500 0.106 0.000 1.041 120 K HN 0.203 nan 8.250 nan 0.000 0.455 121 V N 2.374 122.315 119.914 0.045 0.000 2.881 121 V HA 0.115 4.235 4.120 0.001 0.000 0.303 121 V C -0.011 175.943 176.094 -0.234 0.000 1.070 121 V CA -0.295 61.815 62.300 -0.317 0.000 1.074 121 V CB 1.031 32.651 31.823 -0.338 0.000 1.012 121 V HN 0.714 nan 8.190 nan 0.000 0.482 122 R N 5.886 126.185 120.500 -0.334 0.000 2.235 122 R HA 0.414 4.754 4.340 0.001 0.000 0.338 122 R C -0.647 175.551 176.300 -0.169 0.000 1.087 122 R CA -0.491 55.496 56.100 -0.188 0.000 0.948 122 R CB 0.152 30.355 30.300 -0.162 0.000 1.099 122 R HN 0.786 nan 8.270 nan 0.000 0.483 123 L N 6.315 127.476 121.223 -0.103 0.000 2.467 123 L HA 0.263 4.604 4.340 0.001 0.000 0.270 123 L C -1.501 175.337 176.870 -0.054 0.000 1.205 123 L CA -1.722 53.077 54.840 -0.068 0.000 0.828 123 L CB 0.366 42.407 42.059 -0.029 0.000 1.101 123 L HN 0.543 nan 8.230 nan 0.000 0.479 124 P HA 0.130 nan 4.420 nan 0.000 0.274 124 P C -1.003 176.290 177.300 -0.011 0.000 1.246 124 P CA -0.349 62.736 63.100 -0.025 0.000 0.795 124 P CB 1.423 33.116 31.700 -0.012 0.000 1.006 128 c N 2.342 120.939 118.600 -0.004 0.000 2.307 128 c HA 0.437 5.007 4.570 0.001 0.000 0.340 128 c C -0.138 173.946 174.090 -0.010 0.000 1.275 128 c CA -0.731 55.596 56.329 -0.003 0.000 1.811 128 c CB 0.690 43.202 42.510 0.002 0.000 2.372 128 c HN 0.512 nan 8.230 nan 0.000 0.531 129 E N 4.457 124.647 120.200 -0.016 0.000 2.313 129 E HA 0.293 4.643 4.350 0.001 0.000 0.276 129 E C -1.803 174.786 176.600 -0.018 0.000 1.031 129 E CA -1.025 55.362 56.400 -0.021 0.000 0.857 129 E CB 0.603 30.285 29.700 -0.031 0.000 1.040 129 E HN 0.555 nan 8.360 nan 0.000 0.408 133 G N 0.079 108.867 108.800 -0.019 0.000 2.317 133 G HA2 -0.231 3.729 3.960 0.001 0.000 0.227 133 G HA3 -0.231 3.729 3.960 0.001 0.000 0.227 133 G C 0.366 175.253 174.900 -0.022 0.000 1.042 133 G CA 0.250 45.339 45.100 -0.018 0.000 0.623 133 G HN 0.835 nan 8.290 nan 0.000 0.509 134 T N 3.295 117.833 114.554 -0.026 0.000 2.871 134 T HA 0.425 4.775 4.350 0.001 0.000 0.296 134 T C 0.714 175.393 174.700 -0.035 0.000 0.998 134 T CA 1.087 63.170 62.100 -0.029 0.000 1.162 134 T CB 0.886 69.734 68.868 -0.033 0.000 0.947 134 T HN 0.385 nan 8.240 nan 0.000 0.536 135 T N 3.822 118.359 114.554 -0.028 0.000 2.907 135 T HA 0.383 4.733 4.350 0.001 0.000 0.298 135 T C 0.386 175.065 174.700 -0.034 0.000 1.017 135 T CA -0.540 61.543 62.100 -0.028 0.000 1.118 135 T CB 0.134 68.992 68.868 -0.016 0.000 0.948 135 T HN 0.759 nan 8.240 nan 0.000 0.531 136 c N 1.406 119.981 118.600 -0.041 0.000 3.259 136 c HA 0.863 5.433 4.570 0.001 0.000 0.328 136 c C -0.111 173.969 174.090 -0.017 0.000 1.425 136 c CA -0.857 55.445 56.329 -0.045 0.000 1.465 136 c CB 2.078 44.526 42.510 -0.103 0.000 1.890 136 c HN 0.858 nan 8.230 nan 0.000 0.450 137 T N 0.637 115.194 114.554 0.006 0.000 2.952 137 T HA 0.614 4.964 4.350 0.001 0.000 0.305 137 T C -1.323 173.422 174.700 0.075 0.000 1.064 137 T CA -0.368 61.764 62.100 0.053 0.000 1.008 137 T CB 1.689 70.623 68.868 0.110 0.000 1.078 137 T HN 0.763 nan 8.240 nan 0.000 0.459 138 V N 2.922 122.878 119.914 0.070 0.000 2.735 138 V HA 0.919 5.040 4.120 0.001 0.000 0.310 138 V C -0.870 175.244 176.094 0.033 0.000 1.061 138 V CA -0.373 61.987 62.300 0.100 0.000 0.913 138 V CB 2.015 33.943 31.823 0.174 0.000 1.005 138 V HN 1.135 nan 8.190 nan 0.000 0.428 139 S N 3.928 119.623 115.700 -0.008 0.000 2.632 139 S HA 1.054 5.524 4.470 0.001 0.000 0.289 139 S C -0.245 174.243 174.600 -0.187 0.000 1.115 139 S CA -0.222 57.870 58.200 -0.180 0.000 0.889 139 S CB 1.869 64.813 63.200 -0.427 0.000 1.116 139 S HN 1.957 nan 8.310 nan 0.000 0.486 140 G N -0.547 108.062 108.800 -0.318 0.000 2.328 140 G HA2 0.412 4.372 3.960 0.001 0.000 0.295 140 G HA3 0.412 4.372 3.960 0.001 0.000 0.295 140 G C -1.465 173.251 174.900 -0.308 0.000 1.413 140 G CA -0.789 44.150 45.100 -0.268 0.000 0.817 140 G HN 0.630 nan 8.290 nan 0.000 0.546 141 W N 1.222 122.543 121.300 0.035 0.000 3.067 141 W HA 0.380 5.040 4.660 -0.001 0.000 0.417 141 W C 1.127 177.749 176.519 0.171 0.000 1.029 141 W CA -0.208 57.174 57.345 0.061 0.000 1.992 141 W CB 0.807 30.273 29.460 0.010 0.000 1.122 141 W HN 0.824 nan 8.180 nan 0.000 0.681 142 G N 0.816 109.800 108.800 0.307 0.000 2.716 142 G HA2 0.082 4.042 3.960 0.001 0.000 0.251 142 G HA3 0.082 4.042 3.960 0.001 0.000 0.251 142 G C 0.219 175.269 174.900 0.251 0.000 1.224 142 G CA -0.070 45.234 45.100 0.340 0.000 0.891 142 G HN -0.085 nan 8.290 nan 0.000 0.561 143 T N -1.770 112.801 114.554 0.029 0.000 2.940 143 T HA 0.215 4.566 4.350 0.001 0.000 0.309 143 T C 1.725 176.355 174.700 -0.117 0.000 1.056 143 T CA 0.794 62.695 62.100 -0.331 0.000 1.137 143 T CB 0.367 68.922 68.868 -0.521 0.000 0.976 143 T HN 0.774 nan 8.240 nan 0.000 0.547 144 T N 0.786 115.274 114.554 -0.110 0.000 3.122 144 T HA 0.284 4.635 4.350 0.001 0.000 0.250 144 T C 0.733 175.389 174.700 -0.073 0.000 1.067 144 T CA 0.160 62.225 62.100 -0.059 0.000 0.966 144 T CB -0.351 68.498 68.868 -0.032 0.000 1.002 144 T HN 0.798 nan 8.240 nan 0.000 0.542 145 T N -2.018 112.472 114.554 -0.106 0.000 2.838 145 T HA 0.739 5.089 4.350 0.001 0.000 0.292 145 T C -0.906 173.728 174.700 -0.111 0.000 1.113 145 T CA -0.850 61.191 62.100 -0.098 0.000 1.008 145 T CB 2.062 70.875 68.868 -0.091 0.000 1.259 145 T HN 0.139 nan 8.240 nan 0.000 0.520 146 S N 0.484 116.111 115.700 -0.122 0.000 2.606 146 S HA 0.446 4.917 4.470 0.001 0.000 0.290 146 S C -2.358 172.111 174.600 -0.219 0.000 1.103 146 S CA -0.811 57.281 58.200 -0.179 0.000 0.870 146 S CB 1.588 64.646 63.200 -0.236 0.000 1.077 146 S HN 0.724 nan 8.310 nan 0.000 0.448 147 P HA 0.059 nan 4.420 nan 0.000 0.226 147 P C -0.242 177.053 177.300 -0.009 0.000 1.153 147 P CA 0.540 63.528 63.100 -0.188 0.000 0.777 147 P CB -0.422 31.213 31.700 -0.108 0.000 0.794 148 D N 0.117 120.490 120.400 -0.046 0.000 2.382 148 D HA 0.171 4.812 4.640 0.001 0.000 0.240 148 D C 0.061 176.323 176.300 -0.064 0.000 1.146 148 D CA 0.038 54.019 54.000 -0.032 0.000 0.897 148 D CB 0.711 41.486 40.800 -0.042 0.000 1.197 148 D HN -0.152 nan 8.370 nan 0.000 0.432 149 V N 1.522 121.391 119.914 -0.075 0.000 2.483 149 V HA 0.575 4.695 4.120 0.001 0.000 0.295 149 V C -0.008 175.961 176.094 -0.209 0.000 1.035 149 V CA -0.294 61.894 62.300 -0.188 0.000 0.896 149 V CB 1.876 33.607 31.823 -0.153 0.000 0.986 149 V HN 0.624 nan 8.190 nan 0.000 0.447 150 T N 5.158 119.501 114.554 -0.352 0.000 3.578 150 T HA 0.415 4.766 4.350 0.001 0.000 0.329 150 T C -1.018 173.519 174.700 -0.271 0.000 0.913 150 T CA -0.230 61.744 62.100 -0.211 0.000 1.029 150 T CB 0.265 69.072 68.868 -0.103 0.000 1.045 150 T HN 0.240 nan 8.240 nan 0.000 0.460 151 F N 5.399 125.376 119.950 0.044 0.000 2.405 151 F HA 0.488 5.016 4.527 0.001 0.000 0.355 151 F C -1.335 174.504 175.800 0.065 0.000 1.121 151 F CA -2.074 55.961 58.000 0.059 0.000 1.112 151 F CB 0.897 39.925 39.000 0.048 0.000 1.126 151 F HN 0.285 nan 8.300 nan 0.000 0.481 152 P HA 0.257 nan 4.420 nan 0.000 0.278 152 P C -0.226 177.224 177.300 0.251 0.000 1.258 152 P CA -0.413 62.816 63.100 0.214 0.000 0.811 152 P CB 1.673 33.480 31.700 0.179 0.000 1.063 153 S N -0.645 115.164 115.700 0.182 0.000 2.492 153 S HA 0.065 4.535 4.470 0.001 0.000 0.218 153 S C 0.015 174.770 174.600 0.259 0.000 1.016 153 S CA 0.371 58.649 58.200 0.130 0.000 0.916 153 S CB -0.093 63.144 63.200 0.062 0.000 0.791 153 S HN 0.585 nan 8.310 nan 0.000 0.513 154 D N 0.868 121.446 120.400 0.296 0.000 2.185 154 D HA 0.438 5.078 4.640 0.001 0.000 0.247 154 D C -0.734 175.665 176.300 0.166 0.000 1.027 154 D CA -0.650 53.531 54.000 0.301 0.000 0.861 154 D CB 1.110 41.990 40.800 0.133 0.000 1.202 154 D HN -0.060 nan 8.370 nan 0.000 0.453 155 L N 2.193 123.370 121.223 -0.077 0.000 2.540 155 L HA 0.125 4.466 4.340 0.001 0.000 0.276 155 L C -0.791 175.836 176.870 -0.405 0.000 1.212 155 L CA 0.556 54.945 54.840 -0.752 0.000 0.893 155 L CB 0.063 41.605 42.059 -0.862 0.000 1.138 155 L HN 0.343 nan 8.230 nan 0.000 0.491 156 M N 4.281 123.644 119.600 -0.395 0.000 2.537 156 M HA 0.357 4.838 4.480 0.001 0.000 0.324 156 M C -0.443 175.717 176.300 -0.233 0.000 1.187 156 M CA -0.220 54.948 55.300 -0.220 0.000 0.993 156 M CB 1.248 33.773 32.600 -0.125 0.000 1.666 156 M HN 0.605 nan 8.290 nan 0.000 0.461 157 c N 0.914 119.426 118.600 -0.148 0.000 2.848 157 c HA 0.939 5.509 4.570 0.001 0.000 0.317 157 c C -0.524 173.539 174.090 -0.044 0.000 1.260 157 c CA -0.655 55.609 56.329 -0.108 0.000 1.656 157 c CB 2.453 44.914 42.510 -0.082 0.000 2.174 157 c HN 0.760 nan 8.230 nan 0.000 0.479 158 V N 2.046 121.952 119.914 -0.014 0.000 3.036 158 V HA 0.357 4.477 4.120 0.001 0.000 0.288 158 V C -1.926 174.177 176.094 0.015 0.000 1.407 158 V CA -0.364 61.936 62.300 0.001 0.000 0.983 158 V CB 2.214 34.038 31.823 0.001 0.000 1.128 158 V HN 0.951 nan 8.190 nan 0.000 0.439 159 D N 4.072 124.478 120.400 0.011 0.000 2.177 159 D HA 0.664 5.304 4.640 0.001 0.000 0.247 159 D C -0.269 176.033 176.300 0.002 0.000 1.063 159 D CA 0.226 54.231 54.000 0.008 0.000 0.867 159 D CB 2.080 42.884 40.800 0.007 0.000 1.168 159 D HN 0.778 nan 8.370 nan 0.000 0.445 160 V N -0.974 118.935 119.914 -0.010 0.000 3.159 160 V HA 0.617 4.738 4.120 0.001 0.000 0.308 160 V C -0.690 175.381 176.094 -0.038 0.000 1.190 160 V CA -1.056 61.234 62.300 -0.017 0.000 1.037 160 V CB 2.410 34.228 31.823 -0.008 0.000 1.060 160 V HN 0.255 nan 8.190 nan 0.000 0.437 161 K N 1.670 122.049 120.400 -0.035 0.000 2.259 161 K HA 0.692 5.012 4.320 0.001 0.000 0.252 161 K C -0.982 175.587 176.600 -0.051 0.000 0.936 161 K CA -0.764 55.498 56.287 -0.041 0.000 0.810 161 K CB 2.132 34.617 32.500 -0.026 0.000 1.143 161 K HN 0.660 nan 8.250 nan 0.000 0.427 162 L N 3.931 125.117 121.223 -0.061 0.000 2.453 162 L HA 0.211 4.551 4.340 0.001 0.000 0.272 162 L C 0.045 176.896 176.870 -0.032 0.000 1.182 162 L CA 0.102 54.906 54.840 -0.061 0.000 0.858 162 L CB 0.089 42.110 42.059 -0.062 0.000 1.120 162 L HN 0.438 nan 8.230 nan 0.000 0.474 163 I N 1.845 122.404 120.570 -0.019 0.000 2.441 163 I HA 0.164 4.335 4.170 0.001 0.000 0.295 163 I C 0.471 176.590 176.117 0.003 0.000 0.994 163 I CA -0.482 60.815 61.300 -0.006 0.000 1.144 163 I CB 2.057 40.058 38.000 0.001 0.000 1.314 163 I HN 0.666 nan 8.210 nan 0.000 0.445 164 S N 5.138 120.840 115.700 0.003 0.000 2.549 164 S HA 0.136 4.606 4.470 0.001 0.000 0.286 164 S C -1.918 172.694 174.600 0.020 0.000 1.314 164 S CA -0.841 57.364 58.200 0.009 0.000 1.062 164 S CB 0.718 63.921 63.200 0.005 0.000 0.865 164 S HN 0.415 nan 8.310 nan 0.000 0.498 165 P HA -0.143 nan 4.420 nan 0.000 0.217 165 P C 1.190 178.513 177.300 0.039 0.000 1.148 165 P CA 1.252 64.379 63.100 0.043 0.000 0.828 165 P CB 0.015 31.741 31.700 0.043 0.000 0.783 166 Q N -1.181 118.634 119.800 0.025 0.000 2.172 166 Q HA -0.109 4.231 4.340 0.001 0.000 0.200 166 Q C 1.800 177.807 176.000 0.012 0.000 0.964 166 Q CA 1.218 57.032 55.803 0.019 0.000 0.855 166 Q CB -0.636 28.109 28.738 0.012 0.000 0.918 166 Q HN 0.312 nan 8.270 nan 0.000 0.444 167 D N -0.954 119.451 120.400 0.007 0.000 2.201 167 D HA -0.057 4.583 4.640 0.001 0.000 0.209 167 D C 1.605 177.896 176.300 -0.015 0.000 0.961 167 D CA 0.521 54.517 54.000 -0.007 0.000 0.861 167 D CB -0.070 40.724 40.800 -0.011 0.000 0.997 167 D HN 0.240 nan 8.370 nan 0.000 0.486 168 c N 0.942 119.546 118.600 0.007 0.000 2.422 168 c HA -0.100 4.470 4.570 0.001 0.000 0.279 168 c C 2.747 176.854 174.090 0.028 0.000 1.305 168 c CA 1.282 57.622 56.329 0.017 0.000 1.757 168 c CB -1.056 41.506 42.510 0.086 0.000 1.962 168 c HN 0.318 nan 8.230 nan 0.000 0.499 169 T N 0.227 114.813 114.554 0.052 0.000 2.833 169 T HA -0.145 4.206 4.350 0.001 0.000 0.269 169 T C 1.732 176.446 174.700 0.024 0.000 1.054 169 T CA 1.138 63.280 62.100 0.070 0.000 1.135 169 T CB -0.239 68.667 68.868 0.064 0.000 0.869 169 T HN 0.637 nan 8.240 nan 0.000 0.466 170 K N 0.591 120.983 120.400 -0.014 0.000 2.360 170 K HA -0.015 4.306 4.320 0.001 0.000 0.201 170 K C 1.891 178.444 176.600 -0.078 0.000 1.046 170 K CA 0.742 57.009 56.287 -0.033 0.000 0.945 170 K CB -0.029 32.448 32.500 -0.038 0.000 0.750 170 K HN 0.260 nan 8.250 nan 0.000 0.464 171 V N -1.037 118.780 119.914 -0.160 0.000 2.788 171 V HA -0.074 4.046 4.120 0.001 0.000 0.241 171 V C 1.282 177.169 176.094 -0.344 0.000 1.083 171 V CA 0.941 63.034 62.300 -0.344 0.000 1.103 171 V CB -0.226 31.211 31.823 -0.644 0.000 0.800 171 V HN 0.196 nan 8.190 nan 0.000 0.476 172 Y N -0.589 119.767 120.300 0.094 0.000 2.462 172 Y HA 0.218 4.769 4.550 0.001 0.000 0.253 172 Y C 1.548 177.524 175.900 0.125 0.000 1.095 172 Y CA -0.569 57.623 58.100 0.153 0.000 1.283 172 Y CB 0.454 39.069 38.460 0.258 0.000 1.138 172 Y HN 0.005 nan 8.280 nan 0.000 0.522 173 K N 0.202 120.722 120.400 0.200 0.000 1.779 173 K HA -0.340 3.980 4.320 0.001 0.000 0.128 173 K C 0.581 177.271 176.600 0.150 0.000 1.288 173 K CA 1.908 58.277 56.287 0.137 0.000 0.398 173 K CB -1.560 31.000 32.500 0.100 0.000 0.609 173 K HN 0.302 nan 8.250 nan 0.000 0.874 174 D N 1.610 122.076 120.400 0.109 0.000 2.203 174 D HA -0.134 4.507 4.640 0.001 0.000 0.199 174 D C 1.502 177.859 176.300 0.095 0.000 0.997 174 D CA 1.512 55.561 54.000 0.082 0.000 0.863 174 D CB -0.259 40.569 40.800 0.047 0.000 0.928 174 D HN 0.321 nan 8.370 nan 0.000 0.458 175 L N 0.351 121.657 121.223 0.139 0.000 2.821 175 L HA 0.075 4.415 4.340 0.001 0.000 0.254 175 L C -0.057 176.972 176.870 0.264 0.000 1.151 175 L CA 0.188 55.101 54.840 0.121 0.000 0.937 175 L CB -0.675 41.458 42.059 0.123 0.000 1.141 175 L HN 0.070 nan 8.230 nan 0.000 0.425 176 L N -0.232 121.126 121.223 0.225 0.000 2.438 176 L HA 0.440 4.780 4.340 0.001 0.000 0.270 176 L C -0.312 176.653 176.870 0.158 0.000 0.972 176 L CA -0.326 54.660 54.840 0.243 0.000 0.831 176 L CB 2.535 44.744 42.059 0.250 0.000 1.273 176 L HN 0.051 nan 8.230 nan 0.000 0.405 177 E N 1.712 122.006 120.200 0.156 0.000 2.235 177 E HA 0.283 4.633 4.350 0.001 0.000 0.265 177 E C -0.063 176.603 176.600 0.109 0.000 0.940 177 E CA -0.809 55.658 56.400 0.111 0.000 0.819 177 E CB 1.689 31.448 29.700 0.098 0.000 1.206 177 E HN 0.512 nan 8.360 nan 0.000 0.409 178 N N 0.316 119.063 118.700 0.078 0.000 2.405 178 N HA -0.126 4.614 4.740 0.001 0.000 0.189 178 N C 1.025 176.582 175.510 0.079 0.000 1.021 178 N CA 0.972 54.061 53.050 0.064 0.000 0.891 178 N CB 0.032 38.539 38.487 0.034 0.000 0.955 178 N HN 0.144 nan 8.380 nan 0.000 0.443 179 S N -0.059 115.710 115.700 0.115 0.000 2.575 179 S HA 0.242 4.712 4.470 0.001 0.000 0.215 179 S C 0.697 175.429 174.600 0.219 0.000 0.966 179 S CA -0.073 58.242 58.200 0.192 0.000 0.911 179 S CB 0.314 63.695 63.200 0.301 0.000 0.780 179 S HN 0.226 nan 8.310 nan 0.000 0.514 180 M N 1.636 121.338 119.600 0.170 0.000 2.318 180 M HA 0.461 4.941 4.480 0.001 0.000 0.347 180 M C -0.835 175.536 176.300 0.118 0.000 1.175 180 M CA -0.538 54.856 55.300 0.158 0.000 1.075 180 M CB 1.540 34.253 32.600 0.188 0.000 1.614 180 M HN 0.078 nan 8.290 nan 0.000 0.456 181 L N 2.616 123.904 121.223 0.107 0.000 2.342 181 L HA 0.695 5.036 4.340 0.001 0.000 0.271 181 L C -1.490 175.431 176.870 0.084 0.000 1.008 181 L CA -0.104 54.782 54.840 0.077 0.000 0.818 181 L CB 1.813 43.904 42.059 0.053 0.000 1.296 181 L HN 0.824 nan 8.230 nan 0.000 0.427 182 c N 3.240 121.871 118.600 0.053 0.000 2.493 182 c HA 1.020 5.590 4.570 0.001 0.000 0.326 182 c C 0.111 174.213 174.090 0.019 0.000 1.200 182 c CA -0.347 56.024 56.329 0.069 0.000 1.739 182 c CB 0.745 43.296 42.510 0.069 0.000 2.300 182 c HN 1.056 nan 8.230 nan 0.000 0.500 183 A N 1.218 124.068 122.820 0.050 0.000 2.609 183 A HA 1.044 5.364 4.320 0.001 0.000 0.291 183 A C -0.409 177.202 177.584 0.044 0.000 1.096 183 A CA 0.241 52.268 52.037 -0.017 0.000 0.684 183 A CB 1.417 20.304 19.000 -0.188 0.000 1.282 183 A HN 2.304 nan 8.150 nan 0.000 0.412 184 G N -1.119 107.689 108.800 0.012 0.000 2.369 184 G HA2 0.468 4.428 3.960 0.001 0.000 0.293 184 G HA3 0.468 4.428 3.960 0.001 0.000 0.293 184 G C -0.675 174.227 174.900 0.004 0.000 1.301 184 G CA -0.009 45.105 45.100 0.023 0.000 0.913 184 G HN 0.946 nan 8.290 nan 0.000 0.540 185 I N -0.644 119.928 120.570 0.004 0.000 4.061 185 I HA 0.629 4.799 4.170 0.001 0.000 0.254 185 I C 1.139 177.252 176.117 -0.006 0.000 1.038 185 I CA 1.030 62.328 61.300 -0.004 0.000 1.945 185 I CB -0.046 37.952 38.000 -0.003 0.000 1.592 185 I HN 1.774 nan 8.210 nan 0.000 0.449 186 S N 0.350 116.043 115.700 -0.010 0.000 2.996 186 S HA -0.088 4.382 4.470 0.001 0.000 0.849 186 S C 0.219 174.814 174.600 -0.008 0.000 0.950 186 S CA -0.091 58.103 58.200 -0.009 0.000 1.370 186 S CB -0.479 62.717 63.200 -0.006 0.000 0.976 186 S HN 0.448 nan 8.310 nan 0.000 0.237 187 K N 1.430 121.823 120.400 -0.011 0.000 2.426 187 K HA 0.097 4.417 4.320 0.001 0.000 0.193 187 K C 0.229 176.824 176.600 -0.008 0.000 1.028 187 K CA 0.087 56.366 56.287 -0.014 0.000 1.047 187 K CB -0.033 32.453 32.500 -0.022 0.000 0.821 187 K HN 0.419 nan 8.250 nan 0.000 0.513 188 K N 2.197 122.596 120.400 -0.002 0.000 2.437 188 K HA -0.038 4.283 4.320 0.001 0.000 0.277 188 K C -0.318 176.293 176.600 0.019 0.000 1.073 188 K CA 0.605 56.895 56.287 0.005 0.000 1.105 188 K CB 0.041 32.546 32.500 0.007 0.000 0.881 188 K HN 0.211 nan 8.250 nan 0.000 0.475 189 N N -0.078 118.635 118.700 0.021 0.000 3.373 189 N HA 0.389 5.130 4.740 0.001 0.000 0.275 189 N C -1.863 173.663 175.510 0.027 0.000 1.489 189 N CA -0.712 52.359 53.050 0.035 0.000 0.872 189 N CB 0.933 39.432 38.487 0.021 0.000 1.555 189 N HN 0.470 nan 8.380 nan 0.000 0.500 190 A N -0.049 122.779 122.820 0.013 0.000 2.261 190 A HA 0.858 5.179 4.320 0.001 0.000 0.323 190 A C -0.559 177.025 177.584 -0.000 0.000 1.107 190 A CA -0.266 51.769 52.037 -0.003 0.000 0.883 190 A CB 1.070 20.037 19.000 -0.055 0.000 1.251 190 A HN 0.717 nan 8.150 nan 0.000 0.502 191 C N -0.903 118.411 119.300 0.023 0.000 3.251 191 C HA 0.412 4.872 4.460 0.001 0.000 0.376 191 C C -0.484 174.563 174.990 0.095 0.000 1.791 191 C CA -0.812 58.242 59.018 0.058 0.000 1.163 191 C CB 0.543 28.311 27.740 0.045 0.000 2.128 191 C HN 0.949 nan 8.230 nan 0.000 0.429 192 N N 0.351 119.130 118.700 0.132 0.000 2.315 192 N HA 0.251 4.991 4.740 0.001 0.000 0.270 192 N C 0.893 176.553 175.510 0.250 0.000 1.329 192 N CA 2.060 55.212 53.050 0.169 0.000 0.860 192 N CB 0.380 38.977 38.487 0.184 0.000 1.095 192 N HN 1.416 nan 8.380 nan 0.000 0.487 193 G N 3.241 112.152 108.800 0.186 0.000 2.179 193 G HA2 -0.187 3.773 3.960 0.001 0.000 0.220 193 G HA3 -0.187 3.773 3.960 0.001 0.000 0.220 193 G C 0.467 175.456 174.900 0.147 0.000 0.990 193 G CA 0.049 45.260 45.100 0.185 0.000 0.646 193 G HN 0.619 nan 8.290 nan 0.000 0.517 194 D N 0.740 121.207 120.400 0.112 0.000 2.360 194 D HA 0.189 4.829 4.640 0.001 0.000 0.210 194 D C 1.193 177.521 176.300 0.045 0.000 1.047 194 D CA 0.479 54.527 54.000 0.080 0.000 0.854 194 D CB 0.301 41.132 40.800 0.051 0.000 0.936 194 D HN 0.326 nan 8.370 nan 0.000 0.514 195 S N -0.280 115.438 115.700 0.030 0.000 2.558 195 S HA 0.286 4.756 4.470 0.001 0.000 0.293 195 S C 1.540 176.124 174.600 -0.027 0.000 1.292 195 S CA 0.866 59.061 58.200 -0.007 0.000 1.063 195 S CB 0.943 64.098 63.200 -0.075 0.000 0.831 195 S HN 0.481 nan 8.310 nan 0.000 0.499 196 G N 2.216 111.006 108.800 -0.017 0.000 2.217 196 G HA2 -0.182 3.778 3.960 0.001 0.000 0.246 196 G HA3 -0.182 3.778 3.960 0.001 0.000 0.246 196 G C 0.412 175.357 174.900 0.074 0.000 0.990 196 G CA -0.141 44.966 45.100 0.012 0.000 0.627 196 G HN 1.139 nan 8.290 nan 0.000 0.522 197 G N 0.996 109.848 108.800 0.086 0.000 2.594 197 G HA2 0.548 4.508 3.960 0.001 0.000 0.243 197 G HA3 0.548 4.508 3.960 0.001 0.000 0.243 197 G C -1.942 173.053 174.900 0.157 0.000 1.229 197 G CA -0.128 45.044 45.100 0.121 0.000 0.843 197 G HN 0.361 nan 8.290 nan 0.000 0.578 198 P HA 0.279 nan 4.420 nan 0.000 0.294 198 P C -1.010 176.390 177.300 0.166 0.000 1.294 198 P CA -0.644 62.564 63.100 0.180 0.000 0.827 198 P CB 2.052 33.890 31.700 0.230 0.000 0.992 199 L N 5.069 126.343 121.223 0.084 0.000 2.301 199 L HA 0.341 4.681 4.340 0.001 0.000 0.278 199 L C -1.015 175.817 176.870 -0.064 0.000 1.022 199 L CA -0.620 54.201 54.840 -0.032 0.000 0.854 199 L CB 0.948 42.827 42.059 -0.301 0.000 1.226 199 L HN 0.047 nan 8.230 nan 0.000 0.429 200 V N 3.867 123.768 119.914 -0.023 0.000 2.472 200 V HA 0.555 4.675 4.120 0.001 0.000 0.290 200 V C -0.312 175.752 176.094 -0.050 0.000 1.037 200 V CA -0.435 61.828 62.300 -0.063 0.000 0.908 200 V CB 1.311 33.096 31.823 -0.064 0.000 0.985 200 V HN 0.879 nan 8.190 nan 0.000 0.454 201 c N 4.120 122.680 118.600 -0.067 0.000 2.535 201 c HA 0.604 5.174 4.570 0.001 0.000 0.319 201 c C 0.619 174.681 174.090 -0.047 0.000 1.171 201 c CA -1.214 55.083 56.329 -0.053 0.000 1.394 201 c CB 1.230 43.701 42.510 -0.064 0.000 1.990 201 c HN 0.991 nan 8.230 nan 0.000 0.466 202 R N 1.814 122.295 120.500 -0.033 0.000 3.405 202 R HA -0.095 4.245 4.340 0.001 0.000 0.258 202 R C 0.705 176.983 176.300 -0.036 0.000 1.030 202 R CA 1.134 57.217 56.100 -0.029 0.000 0.691 202 R CB -1.769 28.514 30.300 -0.028 0.000 1.093 202 R HN 1.878 nan 8.270 nan 0.000 0.448 209 L N 2.449 123.553 121.223 -0.199 0.000 2.584 209 L HA 0.285 4.625 4.340 0.001 0.000 0.272 209 L C 1.181 178.000 176.870 -0.085 0.000 1.195 209 L CA 0.714 55.454 54.840 -0.166 0.000 0.920 209 L CB 0.247 42.208 42.059 -0.163 0.000 1.173 209 L HN 0.743 nan 8.230 nan 0.000 0.489 210 Q N 4.045 123.800 119.800 -0.075 0.000 2.378 210 Q HA 0.421 4.762 4.340 0.001 0.000 0.229 210 Q C 0.470 176.455 176.000 -0.025 0.000 0.882 210 Q CA 0.683 56.456 55.803 -0.050 0.000 0.936 210 Q CB 1.255 29.947 28.738 -0.078 0.000 1.092 210 Q HN 0.865 nan 8.270 nan 0.000 0.535 211 G N -0.122 108.665 108.800 -0.021 0.000 2.559 211 G HA2 0.586 4.547 3.960 0.001 0.000 0.291 211 G HA3 0.586 4.547 3.960 0.001 0.000 0.291 211 G C -1.867 173.116 174.900 0.137 0.000 1.424 211 G CA -0.729 44.403 45.100 0.054 0.000 0.786 211 G HN 0.002 nan 8.290 nan 0.000 0.485 212 L N 0.538 121.881 121.223 0.199 0.000 2.385 212 L HA 0.510 4.850 4.340 0.001 0.000 0.273 212 L C 0.276 177.240 176.870 0.156 0.000 0.990 212 L CA -1.243 53.698 54.840 0.169 0.000 0.821 212 L CB 2.121 44.211 42.059 0.052 0.000 1.279 212 L HN 0.349 nan 8.230 nan 0.000 0.412 213 V N 1.596 121.545 119.914 0.058 0.000 2.720 213 V HA -0.050 4.070 4.120 0.001 0.000 0.307 213 V C 0.854 176.850 176.094 -0.163 0.000 1.071 213 V CA 0.986 63.101 62.300 -0.308 0.000 1.199 213 V CB 1.065 32.772 31.823 -0.193 0.000 0.900 213 V HN 1.027 nan 8.190 nan 0.000 0.494 214 S N 3.820 119.371 115.700 -0.247 0.000 3.608 214 S HA 0.336 4.807 4.470 0.001 0.000 0.234 214 S C -0.336 174.300 174.600 0.060 0.000 1.077 214 S CA 0.088 58.306 58.200 0.030 0.000 0.827 214 S CB 0.612 63.882 63.200 0.117 0.000 0.964 214 S HN 0.907 nan 8.310 nan 0.000 0.547 215 W N 0.129 121.275 121.300 -0.256 0.000 3.066 215 W HA 0.651 5.311 4.660 -0.000 0.000 0.330 215 W C -0.391 175.991 176.519 -0.228 0.000 1.253 215 W CA -0.491 56.695 57.345 -0.266 0.000 1.187 215 W CB 0.287 29.552 29.460 -0.325 0.000 1.434 215 W HN 0.509 nan 8.180 nan 0.000 0.572 216 G N 0.574 109.420 108.800 0.076 0.000 2.664 216 G HA2 0.581 4.542 3.960 0.001 0.000 0.303 216 G HA3 0.581 4.542 3.960 0.001 0.000 0.303 216 G C -1.084 173.939 174.900 0.205 0.000 1.243 216 G CA -0.132 44.956 45.100 -0.019 0.000 0.826 216 G HN 0.754 nan 8.290 nan 0.000 0.498 217 T N -1.957 112.714 114.554 0.196 0.000 2.944 217 T HA 0.716 5.066 4.350 0.001 0.000 0.284 217 T C -1.177 173.657 174.700 0.224 0.000 1.010 217 T CA -0.532 61.706 62.100 0.231 0.000 1.025 217 T CB 2.139 71.142 68.868 0.226 0.000 1.079 217 T HN 0.721 nan 8.240 nan 0.000 0.516 218 F N 1.567 121.556 119.950 0.064 0.000 2.547 218 F HA 0.585 5.112 4.527 0.000 0.000 0.316 218 F C -2.292 173.528 175.800 0.033 0.000 1.121 218 F CA -1.986 56.036 58.000 0.037 0.000 0.911 218 F CB 1.129 40.146 39.000 0.028 0.000 1.179 218 F HN 0.517 nan 8.300 nan 0.000 0.443 219 P HA 0.183 nan 4.420 nan 0.000 0.323 219 P C 0.441 177.505 177.300 -0.394 0.000 1.374 219 P CA 1.083 63.627 63.100 -0.927 0.000 0.798 219 P CB -0.128 31.228 31.700 -0.572 0.000 1.763 220 G N -1.721 107.055 108.800 -0.039 0.000 2.320 220 G HA2 -0.331 3.629 3.960 0.001 0.000 0.291 220 G HA3 -0.331 3.629 3.960 0.001 0.000 0.291 220 G C 0.080 174.962 174.900 -0.030 0.000 0.994 220 G CA 0.460 45.540 45.100 -0.033 0.000 0.760 220 G HN 0.583 nan 8.290 nan 0.000 0.514 221 Q N 0.300 120.086 119.800 -0.023 0.000 2.289 221 Q HA 0.238 4.578 4.340 0.001 0.000 0.273 221 Q C -2.086 173.909 176.000 -0.008 0.000 1.029 221 Q CA -1.436 54.357 55.803 -0.017 0.000 0.896 221 Q CB 0.567 29.304 28.738 -0.000 0.000 1.182 221 Q HN 0.184 nan 8.270 nan 0.000 0.385 222 P HA -0.100 nan 4.420 nan 0.000 0.262 222 P C -0.675 176.615 177.300 -0.018 0.000 1.182 222 P CA 0.647 63.738 63.100 -0.015 0.000 0.761 222 P CB 0.412 32.102 31.700 -0.017 0.000 0.795 223 N N -0.237 118.451 118.700 -0.020 0.000 2.909 223 N HA -0.170 4.570 4.740 0.001 0.000 0.242 223 N C -0.746 174.732 175.510 -0.054 0.000 0.975 223 N CA 0.972 54.001 53.050 -0.036 0.000 0.921 223 N CB -1.461 37.001 38.487 -0.042 0.000 1.112 223 N HN 0.492 nan 8.380 nan 0.000 0.581 224 D N 0.643 121.031 120.400 -0.020 0.000 2.485 224 D HA 0.272 4.912 4.640 0.001 0.000 0.221 224 D C -2.234 174.108 176.300 0.070 0.000 1.112 224 D CA -1.327 52.678 54.000 0.008 0.000 0.911 224 D CB 0.751 41.597 40.800 0.077 0.000 1.019 224 D HN 0.131 nan 8.370 nan 0.000 0.516 225 P HA 0.137 nan 4.420 nan 0.000 0.269 225 P C 0.310 177.673 177.300 0.105 0.000 1.217 225 P CA -0.299 62.859 63.100 0.098 0.000 0.783 225 P CB 0.773 32.528 31.700 0.092 0.000 0.898 226 G N 0.640 109.479 108.800 0.065 0.000 2.332 226 G HA2 0.464 4.424 3.960 0.001 0.000 0.310 226 G HA3 0.464 4.424 3.960 0.001 0.000 0.310 226 G C -0.816 174.011 174.900 -0.123 0.000 1.123 226 G CA -0.385 44.675 45.100 -0.067 0.000 0.873 226 G HN 0.331 nan 8.290 nan 0.000 0.460 227 V N 2.954 122.527 119.914 -0.569 0.000 2.407 227 V HA 0.383 4.503 4.120 0.001 0.000 0.278 227 V C -0.658 175.157 176.094 -0.465 0.000 1.037 227 V CA -0.554 61.380 62.300 -0.610 0.000 0.900 227 V CB 0.148 31.060 31.823 -1.518 0.000 0.983 227 V HN 0.603 nan 8.190 nan 0.000 0.459 228 Y N 1.199 121.378 120.300 -0.202 0.000 2.621 228 Y HA 0.504 5.055 4.550 0.000 0.000 0.334 228 Y C 0.855 176.732 175.900 -0.038 0.000 1.074 228 Y CA -1.216 56.828 58.100 -0.093 0.000 1.149 228 Y CB 1.391 39.816 38.460 -0.059 0.000 1.302 228 Y HN 0.449 nan 8.280 nan 0.000 0.501 229 T N 1.898 116.533 114.554 0.134 0.000 2.723 229 T HA 0.087 4.437 4.350 0.001 0.000 0.297 229 T C -0.207 174.534 174.700 0.067 0.000 0.925 229 T CA -0.555 61.560 62.100 0.025 0.000 1.030 229 T CB 0.018 68.799 68.868 -0.145 0.000 0.905 229 T HN 0.438 nan 8.240 nan 0.000 0.502 230 Q N 3.805 123.695 119.800 0.150 0.000 2.300 230 Q HA 0.099 4.439 4.340 0.001 0.000 0.262 230 Q C 0.865 177.032 176.000 0.279 0.000 1.109 230 Q CA -0.325 55.584 55.803 0.177 0.000 0.905 230 Q CB 0.302 29.144 28.738 0.174 0.000 1.280 230 Q HN 0.577 nan 8.270 nan 0.000 0.426 231 V N 3.562 123.582 119.914 0.175 0.000 2.626 231 V HA -0.244 3.876 4.120 0.001 0.000 0.252 231 V C 2.001 178.237 176.094 0.236 0.000 1.067 231 V CA 1.442 63.873 62.300 0.218 0.000 1.081 231 V CB -0.962 30.918 31.823 0.094 0.000 0.686 231 V HN 1.029 nan 8.190 nan 0.000 0.468 232 c N -0.279 118.407 118.600 0.143 0.000 2.479 232 c HA 0.066 4.636 4.570 0.001 0.000 0.292 232 c C 1.575 175.701 174.090 0.060 0.000 1.497 232 c CA 0.101 56.479 56.329 0.082 0.000 1.714 232 c CB -1.798 40.736 42.510 0.040 0.000 1.610 232 c HN 0.571 nan 8.230 nan 0.000 0.589 233 K N -1.358 119.094 120.400 0.087 0.000 2.483 233 K HA 0.276 4.596 4.320 0.001 0.000 0.206 233 K C -0.168 176.199 176.600 -0.388 0.000 1.086 233 K CA 0.035 56.221 56.287 -0.167 0.000 1.052 233 K CB 0.378 32.694 32.500 -0.306 0.000 0.904 233 K HN 0.474 nan 8.250 nan 0.000 0.557 234 F N 0.068 120.066 119.950 0.080 0.000 2.772 234 F HA 0.054 4.580 4.527 -0.001 0.000 0.316 234 F C 1.767 177.697 175.800 0.216 0.000 1.114 234 F CA -0.131 57.972 58.000 0.171 0.000 1.191 234 F CB 0.466 39.546 39.000 0.134 0.000 1.065 234 F HN -0.099 nan 8.300 nan 0.000 0.534 235 T N -2.536 112.168 114.554 0.250 0.000 2.915 235 T HA -0.172 4.178 4.350 0.001 0.000 0.269 235 T C 1.944 176.712 174.700 0.113 0.000 1.071 235 T CA 1.266 63.459 62.100 0.156 0.000 1.132 235 T CB -0.041 68.876 68.868 0.081 0.000 0.878 235 T HN 0.277 nan 8.240 nan 0.000 0.479 236 K N -0.429 120.046 120.400 0.125 0.000 2.167 236 K HA -0.013 4.307 4.320 0.001 0.000 0.203 236 K C 2.005 178.671 176.600 0.110 0.000 1.052 236 K CA 0.637 56.973 56.287 0.082 0.000 0.956 236 K CB -0.263 32.278 32.500 0.068 0.000 0.735 236 K HN 0.538 nan 8.250 nan 0.000 0.451 237 W N 1.120 122.456 121.300 0.060 0.000 2.476 237 W HA 0.022 4.686 4.660 0.007 0.000 0.281 237 W C 1.266 177.798 176.519 0.022 0.000 1.230 237 W CA 0.860 58.252 57.345 0.079 0.000 1.287 237 W CB 0.056 29.664 29.460 0.246 0.000 1.108 237 W HN -0.054 nan 8.180 nan 0.000 0.567 238 I N 0.934 121.540 120.570 0.060 0.000 2.315 238 I HA -0.311 3.860 4.170 0.001 0.000 0.248 238 I C 2.582 178.473 176.117 -0.376 0.000 1.117 238 I CA 1.408 62.580 61.300 -0.214 0.000 1.404 238 I CB -0.695 37.332 38.000 0.045 0.000 1.071 238 I HN 0.141 nan 8.210 nan 0.000 0.419 239 N N 0.919 119.485 118.700 -0.224 0.000 2.171 239 N HA -0.177 4.563 4.740 0.001 0.000 0.184 239 N C 1.376 176.717 175.510 -0.282 0.000 1.021 239 N CA 1.490 54.408 53.050 -0.221 0.000 0.854 239 N CB 0.004 38.423 38.487 -0.113 0.000 0.994 239 N HN 0.244 nan 8.380 nan 0.000 0.426 240 D N -0.176 120.056 120.400 -0.280 0.000 2.117 240 D HA -0.066 4.575 4.640 0.001 0.000 0.198 240 D C 1.667 177.725 176.300 -0.404 0.000 0.982 240 D CA 1.054 54.889 54.000 -0.275 0.000 0.828 240 D CB -0.558 40.122 40.800 -0.199 0.000 0.967 240 D HN 0.273 nan 8.370 nan 0.000 0.464 241 T N 1.176 115.335 114.554 -0.658 0.000 2.708 241 T HA -0.117 4.233 4.350 0.001 0.000 0.266 241 T C 2.162 176.418 174.700 -0.739 0.000 1.037 241 T CA 0.972 62.605 62.100 -0.777 0.000 1.146 241 T CB -0.135 67.976 68.868 -1.261 0.000 0.865 241 T HN 0.146 nan 8.240 nan 0.000 0.435 242 M N 0.722 119.795 119.600 -0.879 0.000 2.080 242 M HA -0.120 4.361 4.480 0.001 0.000 0.260 242 M C 2.473 178.560 176.300 -0.355 0.000 1.068 242 M CA 1.636 56.350 55.300 -0.977 0.000 1.109 242 M CB -0.452 31.552 32.600 -0.993 0.000 1.342 242 M HN 0.153 nan 8.290 nan 0.000 0.405 243 K N 0.974 121.205 120.400 -0.281 0.000 2.002 243 K HA -0.217 4.104 4.320 0.001 0.000 0.209 243 K C 2.078 178.604 176.600 -0.124 0.000 1.048 243 K CA 1.647 57.847 56.287 -0.144 0.000 0.930 243 K CB -0.137 32.280 32.500 -0.138 0.000 0.714 243 K HN 0.126 nan 8.250 nan 0.000 0.438 244 K N -0.317 119.974 120.400 -0.182 0.000 2.074 244 K HA -0.198 4.122 4.320 0.001 0.000 0.209 244 K C 1.220 177.677 176.600 -0.239 0.000 1.048 244 K CA 1.641 57.812 56.287 -0.193 0.000 0.926 244 K CB -0.068 32.312 32.500 -0.200 0.000 0.713 244 K HN 0.389 nan 8.250 nan 0.000 0.444 245 H N -0.427 118.543 119.070 -0.165 0.000 2.505 245 H HA 0.098 4.654 4.556 -0.000 0.000 0.286 245 H C 0.358 175.766 175.328 0.135 0.000 1.072 245 H CA -0.297 55.722 56.048 -0.049 0.000 1.141 245 H CB 0.428 30.071 29.762 -0.198 0.000 1.550 245 H HN 0.169 nan 8.280 nan 0.000 0.547 246 R N 0.000 120.605 120.500 0.176 0.000 2.786 246 R HA 0.000 4.340 4.340 0.001 0.000 0.208 246 R CA 0.000 56.224 56.100 0.207 0.000 0.921 246 R CB 0.000 30.375 30.300 0.125 0.000 0.687 246 R HN 0.000 nan 8.270 nan 0.000 0.535