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 1qcj_1_B DATA FIRST_RESID 1 DATA SEQUENCE VNTIIYNVGS TTISKYATFL NDLRNEAKDP SLKcYGIPML PNTNTNPKYV DATA SEQUENCE LVELQGSNKK TITLMLRRNN LYVMGYSDPF ETNKcRYHIF NDISGTERQD DATA SEQUENCE VETTLcPNAN SRVSKNINFD SRYPTLESKA GVKSRSQVQL GIQILDSNIG DATA SEQUENCE KISGVMSFTE KTEAEFLLVA IQMVSEAARF KYIENQVKTN FNRAFNPNPK DATA SEQUENCE VLNLQETWGK ISTAIHDAKN GVLPKPLELV DASGAKWIVL RVDEIKPDVA DATA SEQUENCE LLNYVGGScQ TT 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 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.135 176.094 0.069 0.000 1.182 1 V CA 0.000 62.348 62.300 0.080 0.000 1.235 1 V CB 0.000 31.892 31.823 0.115 0.000 1.184 2 N N 3.626 122.369 118.700 0.071 0.000 2.417 2 N HA 0.376 nan 4.740 nan 0.000 0.300 2 N C -1.784 173.777 175.510 0.086 0.000 1.102 2 N CA -0.947 52.144 53.050 0.068 0.000 0.886 2 N CB 2.844 41.364 38.487 0.056 0.000 1.203 2 N HN 0.378 8.803 8.380 0.074 0.000 0.496 3 T N -0.620 113.987 114.554 0.088 0.000 2.829 3 T HA 0.487 nan 4.350 nan 0.000 0.280 3 T C -0.416 174.358 174.700 0.124 0.000 0.999 3 T CA -1.844 60.322 62.100 0.109 0.000 0.983 3 T CB 1.214 70.144 68.868 0.103 0.000 0.968 3 T HN 0.194 8.481 8.240 0.079 0.000 0.446 4 I N 8.104 128.773 120.570 0.165 0.000 2.304 4 I HA 0.310 nan 4.170 nan 0.000 0.291 4 I C -0.860 175.398 176.117 0.235 0.000 1.018 4 I CA -2.373 59.057 61.300 0.218 0.000 1.260 4 I CB 0.163 38.338 38.000 0.292 0.000 1.390 4 I HN 0.777 8.984 8.210 0.176 0.109 0.475 5 I N 6.750 127.432 120.570 0.187 0.000 2.325 5 I HA 0.160 nan 4.170 nan 0.000 0.291 5 I C -1.360 174.844 176.117 0.144 0.000 1.019 5 I CA -0.757 60.624 61.300 0.135 0.000 1.302 5 I CB 0.269 38.321 38.000 0.087 0.000 1.401 5 I HN 0.211 8.523 8.210 0.171 0.000 0.485 6 Y N 10.154 130.369 120.300 -0.141 0.000 2.331 6 Y HA 0.203 nan 4.550 nan 0.000 0.334 6 Y C -2.711 173.090 175.900 -0.166 0.000 0.960 6 Y CA -1.887 56.033 58.100 -0.299 0.000 1.130 6 Y CB 3.203 41.080 38.460 -0.973 0.000 1.164 6 Y HN 0.935 9.247 8.280 0.053 0.000 0.458 7 N N 7.392 125.737 118.700 -0.590 0.000 2.402 7 N HA -0.054 nan 4.740 nan 0.000 0.252 7 N C -0.240 174.799 175.510 -0.784 0.000 1.118 7 N CA -0.013 52.747 53.050 -0.484 0.000 0.945 7 N CB -0.356 37.976 38.487 -0.259 0.000 1.147 7 N HN 0.320 8.429 8.380 -0.451 0.000 0.495 8 V N 4.600 124.182 119.914 -0.553 0.000 2.788 8 V HA 0.016 nan 4.120 nan 0.000 0.251 8 V C 0.780 176.738 176.094 -0.227 0.000 1.068 8 V CA 1.408 63.471 62.300 -0.396 0.000 1.090 8 V CB -0.061 31.671 31.823 -0.152 0.000 0.710 8 V HN 0.270 8.132 8.190 -0.373 0.103 0.467 9 G N -1.680 107.011 108.800 -0.182 0.000 2.422 9 G HA2 -0.176 nan 3.960 nan 0.000 0.218 9 G HA3 -0.176 nan 3.960 nan 0.000 0.218 9 G C -0.607 174.235 174.900 -0.096 0.000 1.140 9 G CA 0.598 45.628 45.100 -0.117 0.000 0.775 9 G HN -0.358 7.871 8.290 -0.196 -0.058 0.545 10 S N 0.156 115.792 115.700 -0.108 0.000 2.673 10 S HA 0.274 nan 4.470 nan 0.000 0.256 10 S C -1.741 172.839 174.600 -0.033 0.000 1.141 10 S CA -0.642 57.527 58.200 -0.051 0.000 1.109 10 S CB 0.518 63.697 63.200 -0.036 0.000 1.101 10 S HN -0.475 7.965 8.310 -0.160 -0.226 0.471 11 T N 0.903 115.490 114.554 0.055 0.000 2.778 11 T HA 0.495 nan 4.350 nan 0.000 0.293 11 T C -1.873 173.024 174.700 0.328 0.000 1.144 11 T CA -1.069 61.143 62.100 0.187 0.000 1.010 11 T CB 2.590 71.649 68.868 0.319 0.000 1.325 11 T HN -0.171 8.108 8.240 0.065 0.000 0.515 12 T N -4.421 110.307 114.554 0.290 0.000 2.838 12 T HA 0.358 nan 4.350 nan 0.000 0.292 12 T C 1.024 175.468 174.700 -0.426 0.000 1.113 12 T CA -1.924 60.197 62.100 0.035 0.000 1.008 12 T CB 2.429 71.299 68.868 0.004 0.000 1.259 12 T HN -0.087 8.324 8.240 0.284 0.000 0.520 13 I N -2.948 117.131 120.570 -0.818 0.000 2.493 13 I HA -0.160 nan 4.170 nan 0.000 0.254 13 I C 1.425 177.414 176.117 -0.213 0.000 1.160 13 I CA 2.388 63.189 61.300 -0.833 0.000 1.445 13 I CB -0.318 37.309 38.000 -0.621 0.000 1.086 13 I HN 0.196 8.051 8.210 -0.591 0.000 0.433 14 S N 0.284 115.914 115.700 -0.116 0.000 2.453 14 S HA -0.259 nan 4.470 nan 0.000 0.231 14 S C 2.068 176.711 174.600 0.072 0.000 1.005 14 S CA 2.574 60.767 58.200 -0.011 0.000 0.949 14 S CB -0.663 62.532 63.200 -0.008 0.000 0.774 14 S HN -0.004 8.191 8.310 -0.151 0.025 0.510 15 K N 2.049 122.529 120.400 0.135 0.000 2.186 15 K HA -0.193 nan 4.320 nan 0.000 0.202 15 K C 1.993 178.853 176.600 0.432 0.000 1.052 15 K CA 2.475 58.921 56.287 0.265 0.000 0.965 15 K CB 0.090 32.761 32.500 0.285 0.000 0.746 15 K HN -0.749 7.406 8.250 0.082 0.144 0.457 16 Y N 0.817 121.295 120.300 0.295 0.000 2.263 16 Y HA -0.404 nan 4.550 nan 0.000 0.292 16 Y C 0.911 176.895 175.900 0.141 0.000 1.130 16 Y CA 3.187 61.451 58.100 0.273 0.000 1.179 16 Y CB 0.075 38.751 38.460 0.359 0.000 0.998 16 Y HN -0.514 7.915 8.280 0.398 0.090 0.532 17 A N -2.470 120.409 122.820 0.097 0.000 1.969 17 A HA -0.277 nan 4.320 nan 0.000 0.218 17 A C 2.113 179.663 177.584 -0.057 0.000 1.169 17 A CA 3.339 55.355 52.037 -0.034 0.000 0.635 17 A CB -0.927 18.080 19.000 0.011 0.000 0.810 17 A HN 0.100 8.356 8.150 0.176 0.000 0.445 18 T N 2.521 117.095 114.554 0.033 0.000 2.857 18 T HA -0.168 nan 4.350 nan 0.000 0.266 18 T C 1.675 176.406 174.700 0.052 0.000 1.048 18 T CA 4.231 66.360 62.100 0.049 0.000 1.139 18 T CB -0.429 68.502 68.868 0.104 0.000 0.874 18 T HN -0.601 7.581 8.240 0.092 0.113 0.455 19 F N 3.209 123.114 119.950 -0.075 0.000 2.051 19 F HA -0.325 nan 4.527 nan 0.000 0.296 19 F C 0.652 176.325 175.800 -0.212 0.000 1.122 19 F CA 2.043 59.965 58.000 -0.130 0.000 1.201 19 F CB -0.199 38.618 39.000 -0.305 0.000 0.978 19 F HN -0.338 8.004 8.300 0.213 0.085 0.472 20 L N -2.227 118.467 121.223 -0.882 0.000 2.083 20 L HA -0.575 nan 4.340 nan 0.000 0.209 20 L C 1.987 178.582 176.870 -0.457 0.000 1.083 20 L CA 3.036 57.350 54.840 -0.876 0.000 0.752 20 L CB -0.902 40.740 42.059 -0.695 0.000 0.899 20 L HN 0.147 7.995 8.230 -0.637 0.000 0.433 21 N N -1.245 117.287 118.700 -0.281 0.000 2.166 21 N HA -0.327 nan 4.740 nan 0.000 0.186 21 N C 1.949 177.382 175.510 -0.128 0.000 1.019 21 N CA 3.384 56.341 53.050 -0.156 0.000 0.856 21 N CB -0.331 38.103 38.487 -0.088 0.000 0.993 21 N HN -0.362 7.846 8.380 -0.263 0.015 0.426 22 D N 0.188 120.514 120.400 -0.122 0.000 2.123 22 D HA -0.214 nan 4.640 nan 0.000 0.200 22 D C 2.370 178.615 176.300 -0.093 0.000 0.976 22 D CA 3.256 57.219 54.000 -0.062 0.000 0.831 22 D CB -0.145 40.664 40.800 0.015 0.000 0.974 22 D HN -0.212 7.971 8.370 -0.140 0.103 0.469 23 L N -0.489 120.611 121.223 -0.204 0.000 2.141 23 L HA -0.274 nan 4.340 nan 0.000 0.209 23 L C 1.821 178.601 176.870 -0.150 0.000 1.094 23 L CA 2.774 57.495 54.840 -0.198 0.000 0.763 23 L CB -0.098 41.719 42.059 -0.403 0.000 0.908 23 L HN -0.056 7.979 8.230 -0.325 0.000 0.437 24 R N -1.220 119.180 120.500 -0.167 0.000 2.075 24 R HA -0.337 nan 4.340 nan 0.000 0.226 24 R C 2.360 178.622 176.300 -0.063 0.000 1.114 24 R CA 4.211 60.244 56.100 -0.111 0.000 0.972 24 R CB -0.409 29.822 30.300 -0.115 0.000 0.869 24 R HN 0.191 8.312 8.270 -0.212 0.021 0.437 25 N N -0.809 117.856 118.700 -0.059 0.000 2.381 25 N HA -0.258 nan 4.740 nan 0.000 0.182 25 N C 1.288 176.785 175.510 -0.021 0.000 1.025 25 N CA 2.347 55.378 53.050 -0.032 0.000 0.888 25 N CB -0.106 38.365 38.487 -0.026 0.000 0.965 25 N HN -0.287 8.047 8.380 -0.078 0.000 0.438 26 E N -0.308 119.878 120.200 -0.024 0.000 2.075 26 E HA -0.043 nan 4.350 nan 0.000 0.190 26 E C 0.359 176.954 176.600 -0.008 0.000 0.969 26 E CA 1.310 57.706 56.400 -0.008 0.000 0.815 26 E CB -0.197 29.506 29.700 0.004 0.000 0.776 26 E HN -0.405 7.790 8.360 -0.040 0.141 0.457 27 A N -1.243 121.568 122.820 -0.015 0.000 1.858 27 A HA -0.177 nan 4.320 nan 0.000 0.216 27 A C 0.758 178.340 177.584 -0.003 0.000 1.190 27 A CA 1.660 53.693 52.037 -0.007 0.000 0.617 27 A CB 0.069 19.061 19.000 -0.014 0.000 0.827 27 A HN -0.284 7.741 8.150 -0.030 0.108 0.443 28 K N -0.582 119.816 120.400 -0.003 0.000 2.455 28 K HA -0.247 nan 4.320 nan 0.000 0.269 28 K C -0.444 176.159 176.600 0.005 0.000 0.972 28 K CA 0.288 56.581 56.287 0.010 0.000 0.938 28 K CB 0.104 32.608 32.500 0.007 0.000 0.931 28 K HN -0.358 7.884 8.250 -0.013 0.000 0.507 29 D N 2.186 122.596 120.400 0.017 0.000 2.345 29 D HA 0.095 nan 4.640 nan 0.000 0.247 29 D C -0.977 175.326 176.300 0.006 0.000 1.108 29 D CA -2.077 51.928 54.000 0.008 0.000 0.894 29 D CB 0.959 41.776 40.800 0.028 0.000 1.203 29 D HN -0.165 8.225 8.370 0.033 0.000 0.430 30 P HA -0.003 nan 4.420 nan 0.000 0.239 30 P C -1.066 176.235 177.300 0.000 0.000 1.184 30 P CA 0.961 64.059 63.100 -0.002 0.000 0.760 30 P CB 0.203 31.899 31.700 -0.007 0.000 0.884 31 S N -5.955 109.749 115.700 0.005 0.000 2.490 31 S HA -0.002 nan 4.470 nan 0.000 0.280 31 S C -0.369 174.237 174.600 0.010 0.000 1.048 31 S CA -0.100 58.102 58.200 0.004 0.000 1.263 31 S CB 1.553 64.753 63.200 0.000 0.000 1.053 31 S HN -0.474 7.974 8.310 0.010 -0.132 0.538 32 L N 5.315 126.555 121.223 0.027 0.000 2.477 32 L HA -0.125 nan 4.340 nan 0.000 0.272 32 L C -1.586 175.302 176.870 0.030 0.000 1.157 32 L CA 1.410 56.276 54.840 0.043 0.000 0.889 32 L CB -0.044 42.074 42.059 0.098 0.000 1.158 32 L HN -0.760 7.727 8.230 0.030 -0.239 0.473 33 K N 1.914 122.318 120.400 0.005 0.000 2.557 33 K HA 0.557 nan 4.320 nan 0.000 0.261 33 K C -1.675 174.894 176.600 -0.050 0.000 0.932 33 K CA -1.288 54.996 56.287 -0.005 0.000 0.829 33 K CB 3.681 36.177 32.500 -0.006 0.000 1.358 33 K HN -0.332 7.913 8.250 -0.008 0.000 0.430 34 c N 2.465 121.044 118.600 -0.035 0.000 2.344 34 c HA 0.309 nan 4.570 nan 0.000 0.326 34 c C -0.292 173.803 174.090 0.009 0.000 1.201 34 c CA -0.068 56.197 56.329 -0.106 0.000 1.410 34 c CB -0.262 42.227 42.510 -0.035 0.000 2.070 34 c HN 0.209 8.447 8.230 0.013 0.000 0.445 35 Y N 2.929 123.208 120.300 -0.035 0.000 3.790 35 Y HA -0.479 nan 4.550 nan 0.000 0.226 35 Y C 0.331 176.229 175.900 -0.004 0.000 1.257 35 Y CA 0.794 58.882 58.100 -0.020 0.000 1.765 35 Y CB -3.043 35.407 38.460 -0.017 0.000 1.552 35 Y HN 0.807 8.694 8.280 -0.489 0.100 0.650 36 G N -2.848 105.983 108.800 0.052 0.000 2.184 36 G HA2 -0.448 nan 3.960 nan 0.000 0.264 36 G HA3 -0.448 nan 3.960 nan 0.000 0.264 36 G C -0.227 174.707 174.900 0.056 0.000 0.975 36 G CA 0.151 45.281 45.100 0.049 0.000 0.642 36 G HN -0.078 8.102 8.290 -0.022 0.096 0.536 37 I N 1.799 122.411 120.570 0.071 0.000 2.359 37 I HA 0.249 nan 4.170 nan 0.000 0.294 37 I C -2.408 173.738 176.117 0.048 0.000 0.987 37 I CA -3.054 58.286 61.300 0.067 0.000 1.225 37 I CB 1.260 39.314 38.000 0.090 0.000 1.366 37 I HN -0.864 7.327 8.210 0.086 0.071 0.466 38 P HA 0.108 nan 4.420 nan 0.000 0.271 38 P C -2.037 175.293 177.300 0.050 0.000 1.216 38 P CA -0.032 63.089 63.100 0.035 0.000 0.771 38 P CB 0.370 32.084 31.700 0.024 0.000 0.864 39 M N 3.326 122.959 119.600 0.054 0.000 2.472 39 M HA 0.709 nan 4.480 nan 0.000 0.331 39 M C -1.387 174.971 176.300 0.096 0.000 1.170 39 M CA -1.310 54.032 55.300 0.071 0.000 1.009 39 M CB 3.319 35.959 32.600 0.065 0.000 1.672 39 M HN 0.407 8.725 8.290 0.047 0.000 0.453 40 L N 3.707 125.004 121.223 0.124 0.000 2.468 40 L HA 0.155 nan 4.340 nan 0.000 0.253 40 L C -1.627 175.318 176.870 0.124 0.000 1.237 40 L CA -0.820 54.091 54.840 0.117 0.000 0.823 40 L CB -1.593 40.554 42.059 0.147 0.000 1.124 40 L HN 0.288 8.591 8.230 0.123 0.000 0.504 41 P HA 0.158 nan 4.420 nan 0.000 0.285 41 P C -1.974 175.052 177.300 -0.456 0.000 1.285 41 P CA -1.550 61.486 63.100 -0.107 0.000 0.854 41 P CB 1.273 32.905 31.700 -0.114 0.000 1.180 42 N N -0.125 118.117 118.700 -0.763 0.000 2.492 42 N HA -0.142 nan 4.740 nan 0.000 0.260 42 N C 1.881 177.066 175.510 -0.542 0.000 1.215 42 N CA 0.526 52.889 53.050 -1.146 0.000 0.923 42 N CB 1.439 39.497 38.487 -0.715 0.000 1.092 42 N HN 0.166 8.256 8.380 -0.483 0.000 0.448 43 T N 6.321 120.613 114.554 -0.436 0.000 2.822 43 T HA -0.287 nan 4.350 nan 0.000 0.270 43 T C 1.817 176.390 174.700 -0.211 0.000 1.064 43 T CA 3.362 65.310 62.100 -0.253 0.000 1.131 43 T CB -0.299 68.472 68.868 -0.163 0.000 0.858 43 T HN 0.636 8.573 8.240 -0.506 0.000 0.483 44 N N -0.646 117.932 118.700 -0.203 0.000 2.512 44 N HA -0.083 nan 4.740 nan 0.000 0.183 44 N C 0.294 175.719 175.510 -0.142 0.000 1.073 44 N CA 1.723 54.686 53.050 -0.145 0.000 0.911 44 N CB 0.459 38.878 38.487 -0.114 0.000 0.964 44 N HN -0.431 8.050 8.380 -0.243 -0.246 0.447 45 T N 3.239 117.689 114.554 -0.174 0.000 2.907 45 T HA -0.022 nan 4.350 nan 0.000 0.298 45 T C -0.970 173.642 174.700 -0.147 0.000 1.017 45 T CA 1.558 63.571 62.100 -0.145 0.000 1.118 45 T CB 0.386 69.164 68.868 -0.150 0.000 0.948 45 T HN -0.240 7.691 8.240 -0.219 0.178 0.531 46 N N 2.489 121.123 118.700 -0.111 0.000 2.319 46 N HA 0.420 nan 4.740 nan 0.000 0.305 46 N C -1.010 174.453 175.510 -0.079 0.000 1.103 46 N CA -2.184 50.801 53.050 -0.107 0.000 0.815 46 N CB 2.161 40.601 38.487 -0.078 0.000 1.288 46 N HN 0.068 8.394 8.380 -0.090 0.000 0.493 47 P HA 0.184 nan 4.420 nan 0.000 0.274 47 P C -0.505 176.672 177.300 -0.205 0.000 1.237 47 P CA -0.534 62.505 63.100 -0.101 0.000 0.793 47 P CB 1.105 32.784 31.700 -0.035 0.000 0.977 48 K N -1.576 118.582 120.400 -0.403 0.000 2.400 48 K HA 0.018 nan 4.320 nan 0.000 0.194 48 K C -0.478 175.612 176.600 -0.850 0.000 1.033 48 K CA 1.343 57.198 56.287 -0.720 0.000 1.021 48 K CB 1.009 32.869 32.500 -1.065 0.000 0.808 48 K HN 0.544 8.572 8.250 -0.370 0.000 0.505 49 Y N -4.540 115.765 120.300 0.008 0.000 2.669 49 Y HA 0.622 nan 4.550 nan 0.000 0.335 49 Y C -1.981 173.937 175.900 0.030 0.000 1.116 49 Y CA -1.778 56.337 58.100 0.025 0.000 1.081 49 Y CB 2.795 41.275 38.460 0.033 0.000 1.297 49 Y HN -0.810 7.285 8.280 -0.222 0.051 0.484 50 V N -0.879 119.171 119.914 0.227 0.000 2.777 50 V HA 0.572 nan 4.120 nan 0.000 0.306 50 V C -2.300 173.886 176.094 0.153 0.000 1.112 50 V CA -1.230 61.158 62.300 0.147 0.000 0.917 50 V CB 3.690 35.571 31.823 0.096 0.000 1.018 50 V HN 0.471 8.827 8.190 0.278 0.000 0.426 51 L N 8.307 129.614 121.223 0.139 0.000 2.360 51 L HA 0.863 nan 4.340 nan 0.000 0.271 51 L C -1.137 175.832 176.870 0.164 0.000 1.057 51 L CA -2.300 52.626 54.840 0.143 0.000 0.803 51 L CB 1.725 43.858 42.059 0.122 0.000 1.207 51 L HN 0.673 8.979 8.230 0.127 0.000 0.445 52 V N 1.985 122.010 119.914 0.185 0.000 2.398 52 V HA 0.217 nan 4.120 nan 0.000 0.282 52 V C -1.480 174.728 176.094 0.191 0.000 1.014 52 V CA -1.073 61.366 62.300 0.232 0.000 0.838 52 V CB 1.031 33.033 31.823 0.297 0.000 1.018 52 V HN 0.791 8.990 8.190 0.178 0.098 0.432 53 E N 8.062 128.356 120.200 0.158 0.000 2.223 53 E HA 0.392 nan 4.350 nan 0.000 0.282 53 E C -1.518 175.134 176.600 0.085 0.000 1.046 53 E CA -0.825 55.644 56.400 0.115 0.000 0.857 53 E CB 1.479 31.235 29.700 0.092 0.000 1.055 53 E HN 0.138 8.597 8.360 0.165 0.000 0.409 54 L N 7.120 128.390 121.223 0.078 0.000 2.283 54 L HA 0.324 nan 4.340 nan 0.000 0.281 54 L C -1.130 175.736 176.870 -0.007 0.000 1.033 54 L CA -1.364 53.504 54.840 0.047 0.000 0.848 54 L CB -0.101 42.025 42.059 0.112 0.000 1.226 54 L HN 1.029 9.208 8.230 0.095 0.108 0.429 55 Q N 4.471 124.235 119.800 -0.061 0.000 2.423 55 Q HA 0.183 nan 4.340 nan 0.000 0.235 55 Q C 0.113 176.053 176.000 -0.100 0.000 1.100 55 Q CA -0.761 54.998 55.803 -0.073 0.000 0.908 55 Q CB -0.234 28.458 28.738 -0.076 0.000 1.312 55 Q HN 0.635 8.851 8.270 -0.091 0.000 0.497 56 G N 3.919 112.673 108.800 -0.076 0.000 2.588 56 G HA2 0.194 nan 3.960 nan 0.000 0.278 56 G HA3 0.194 nan 3.960 nan 0.000 0.278 56 G C -0.820 174.036 174.900 -0.072 0.000 1.307 56 G CA -0.845 44.208 45.100 -0.079 0.000 1.016 56 G HN 0.458 8.710 8.290 -0.062 0.000 0.503 57 S N 0.721 116.381 115.700 -0.066 0.000 2.655 57 S HA 0.128 nan 4.470 nan 0.000 0.265 57 S C 0.463 175.035 174.600 -0.046 0.000 1.240 57 S CA 0.103 58.270 58.200 -0.055 0.000 0.986 57 S CB 1.290 64.460 63.200 -0.051 0.000 0.985 57 S HN 0.297 8.896 8.310 -0.067 -0.329 0.562 58 N N -1.331 117.346 118.700 -0.037 0.000 2.721 58 N HA -0.303 nan 4.740 nan 0.000 0.249 58 N C -0.881 174.612 175.510 -0.029 0.000 1.072 58 N CA 0.972 54.004 53.050 -0.030 0.000 0.710 58 N CB -1.685 36.784 38.487 -0.030 0.000 0.993 58 N HN 0.377 8.736 8.380 -0.036 0.000 0.547 59 K N -8.157 112.225 120.400 -0.029 0.000 3.088 59 K HA -0.400 nan 4.320 nan 0.000 0.273 59 K C -1.127 175.458 176.600 -0.024 0.000 1.111 59 K CA 1.241 57.514 56.287 -0.024 0.000 0.803 59 K CB -1.464 31.026 32.500 -0.017 0.000 1.226 59 K HN 0.339 8.549 8.250 -0.032 0.021 0.485 60 K N -0.116 120.262 120.400 -0.037 0.000 2.253 60 K HA 0.285 nan 4.320 nan 0.000 0.277 60 K C -1.047 175.521 176.600 -0.053 0.000 1.053 60 K CA -1.456 54.802 56.287 -0.048 0.000 0.892 60 K CB 0.309 32.767 32.500 -0.071 0.000 1.102 60 K HN -0.567 7.516 8.250 -0.043 0.141 0.469 61 T N 5.391 119.922 114.554 -0.037 0.000 2.907 61 T HA 0.692 nan 4.350 nan 0.000 0.292 61 T C -1.939 172.745 174.700 -0.027 0.000 1.043 61 T CA -0.731 61.354 62.100 -0.025 0.000 1.003 61 T CB 2.830 71.701 68.868 0.004 0.000 1.084 61 T HN -0.127 8.100 8.240 -0.021 0.000 0.483 62 I N 1.528 122.091 120.570 -0.012 0.000 2.610 62 I HA 0.355 nan 4.170 nan 0.000 0.289 62 I C -1.916 174.267 176.117 0.109 0.000 1.163 62 I CA -0.540 60.767 61.300 0.012 0.000 1.044 62 I CB 4.269 42.163 38.000 -0.176 0.000 1.251 62 I HN 0.357 8.570 8.210 0.005 0.000 0.424 63 T N 8.536 123.189 114.554 0.165 0.000 2.794 63 T HA 0.636 nan 4.350 nan 0.000 0.280 63 T C -1.529 173.313 174.700 0.235 0.000 0.987 63 T CA -0.603 61.603 62.100 0.177 0.000 0.993 63 T CB 1.032 69.988 68.868 0.146 0.000 0.939 63 T HN 0.729 8.973 8.240 0.185 0.107 0.449 64 L N 5.420 126.778 121.223 0.225 0.000 2.309 64 L HA 0.752 nan 4.340 nan 0.000 0.282 64 L C -1.771 175.214 176.870 0.192 0.000 1.036 64 L CA -1.318 53.665 54.840 0.240 0.000 0.806 64 L CB 2.243 44.434 42.059 0.222 0.000 1.220 64 L HN 0.979 9.208 8.230 0.204 0.124 0.429 65 M N 5.485 125.192 119.600 0.178 0.000 2.129 65 M HA 0.582 nan 4.480 nan 0.000 0.348 65 M C -2.128 174.265 176.300 0.154 0.000 1.116 65 M CA -0.852 54.524 55.300 0.126 0.000 1.022 65 M CB 1.613 34.238 32.600 0.042 0.000 1.599 65 M HN 0.797 9.211 8.290 0.206 0.000 0.449 66 L N 5.650 126.978 121.223 0.175 0.000 2.362 66 L HA 0.687 nan 4.340 nan 0.000 0.275 66 L C -1.956 175.075 176.870 0.268 0.000 0.998 66 L CA -1.177 53.783 54.840 0.200 0.000 0.820 66 L CB 2.254 44.409 42.059 0.160 0.000 1.270 66 L HN 0.974 9.307 8.230 0.173 0.000 0.415 67 R N 2.743 123.417 120.500 0.290 0.000 2.316 67 R HA 0.066 nan 4.340 nan 0.000 0.314 67 R C 0.661 177.041 176.300 0.134 0.000 1.069 67 R CA 0.532 56.823 56.100 0.318 0.000 0.959 67 R CB 0.688 31.151 30.300 0.271 0.000 0.987 67 R HN 0.227 8.652 8.270 0.259 0.000 0.446 68 R N 7.531 128.060 120.500 0.049 0.000 2.152 68 R HA -0.361 nan 4.340 nan 0.000 0.232 68 R C 0.866 177.163 176.300 -0.004 0.000 1.117 68 R CA 3.014 59.117 56.100 0.005 0.000 0.981 68 R CB -0.618 29.654 30.300 -0.048 0.000 0.870 68 R HN 0.697 8.864 8.270 0.007 0.108 0.451 69 N N -2.373 116.302 118.700 -0.042 0.000 2.104 69 N HA -0.216 nan 4.740 nan 0.000 0.190 69 N C -0.481 175.040 175.510 0.019 0.000 1.024 69 N CA 2.761 55.782 53.050 -0.049 0.000 0.853 69 N CB 1.034 39.462 38.487 -0.099 0.000 1.008 69 N HN 0.096 8.412 8.380 -0.060 0.028 0.424 70 N N -4.532 114.164 118.700 -0.006 0.000 2.167 70 N HA 0.071 nan 4.740 nan 0.000 0.234 70 N C 0.001 175.514 175.510 0.006 0.000 1.312 70 N CA -1.376 51.677 53.050 0.005 0.000 0.861 70 N CB 0.731 38.985 38.487 -0.388 0.000 1.217 70 N HN -0.780 7.588 8.380 -0.021 0.000 0.504 71 L N -3.233 118.018 121.223 0.047 0.000 4.555 71 L HA -0.537 nan 4.340 nan 0.000 0.431 71 L C -1.040 175.937 176.870 0.179 0.000 1.136 71 L CA 1.645 56.519 54.840 0.056 0.000 0.972 71 L CB -1.782 40.242 42.059 -0.058 0.000 1.999 71 L HN -0.213 8.052 8.230 0.057 0.000 0.900 72 Y N -2.900 117.437 120.300 0.061 0.000 2.397 72 Y HA -0.220 nan 4.550 nan 0.000 0.335 72 Y C 0.252 176.195 175.900 0.073 0.000 1.213 72 Y CA -0.202 57.919 58.100 0.034 0.000 1.391 72 Y CB 1.211 39.691 38.460 0.033 0.000 1.293 72 Y HN -0.955 7.570 8.280 0.100 -0.185 0.557 73 V N 3.105 123.151 119.914 0.220 0.000 2.455 73 V HA -0.074 nan 4.120 nan 0.000 0.273 73 V C -0.421 175.879 176.094 0.343 0.000 1.045 73 V CA 0.489 62.942 62.300 0.256 0.000 0.976 73 V CB -0.933 31.058 31.823 0.280 0.000 0.993 73 V HN 0.599 8.860 8.190 0.118 0.000 0.475 74 M N 5.445 125.230 119.600 0.309 0.000 2.486 74 M HA 0.165 nan 4.480 nan 0.000 0.264 74 M C -0.145 176.361 176.300 0.343 0.000 1.125 74 M CA 2.298 57.785 55.300 0.312 0.000 1.144 74 M CB 1.486 34.170 32.600 0.140 0.000 1.353 74 M HN 0.696 9.132 8.290 0.242 0.000 0.466 75 G N -6.291 102.651 108.800 0.236 0.000 2.340 75 G HA2 0.409 nan 3.960 nan 0.000 0.299 75 G HA3 0.409 nan 3.960 nan 0.000 0.299 75 G C -3.175 171.835 174.900 0.183 0.000 1.291 75 G CA 0.526 45.669 45.100 0.072 0.000 0.841 75 G HN -0.844 7.593 8.290 0.245 0.000 0.500 76 Y N -5.248 115.088 120.300 0.059 0.000 2.625 76 Y HA 0.935 nan 4.550 nan 0.000 0.338 76 Y C -2.889 173.137 175.900 0.211 0.000 1.123 76 Y CA -2.685 55.475 58.100 0.100 0.000 1.046 76 Y CB 3.154 41.657 38.460 0.072 0.000 1.299 76 Y HN 0.221 8.352 8.280 -0.248 0.000 0.464 77 S N -1.068 114.835 115.700 0.339 0.000 2.627 77 S HA 0.765 nan 4.470 nan 0.000 0.283 77 S C -1.704 173.071 174.600 0.291 0.000 1.127 77 S CA -1.626 56.748 58.200 0.290 0.000 0.863 77 S CB 3.446 66.762 63.200 0.195 0.000 1.121 77 S HN 0.825 9.249 8.310 0.366 0.105 0.479 78 D N -2.963 117.588 120.400 0.251 0.000 2.736 78 D HA 0.446 nan 4.640 nan 0.000 0.223 78 D C -2.968 173.441 176.300 0.182 0.000 1.231 78 D CA -1.739 52.373 54.000 0.187 0.000 0.818 78 D CB 2.006 42.908 40.800 0.171 0.000 1.587 78 D HN 0.127 8.638 8.370 0.233 0.000 0.463 79 P HA 0.173 nan 4.420 nan 0.000 0.271 79 P C -1.889 175.556 177.300 0.241 0.000 1.220 79 P CA 0.257 63.447 63.100 0.149 0.000 0.768 79 P CB 0.098 31.850 31.700 0.088 0.000 0.848 80 F N 5.589 125.557 119.950 0.029 0.000 2.565 80 F HA 0.163 nan 4.527 nan 0.000 0.313 80 F C -1.742 174.064 175.800 0.010 0.000 1.091 80 F CA -1.961 56.053 58.000 0.024 0.000 0.915 80 F CB 3.654 42.667 39.000 0.021 0.000 1.208 80 F HN -0.173 8.174 8.300 0.248 0.102 0.453 81 E N 1.703 121.510 120.200 -0.654 0.000 3.401 81 E HA -0.541 nan 4.350 nan 0.000 0.352 81 E C -0.076 176.411 176.600 -0.188 0.000 1.523 81 E CA 1.645 57.761 56.400 -0.473 0.000 1.794 81 E CB -0.811 28.585 29.700 -0.507 0.000 1.792 81 E HN 0.315 8.068 8.360 -1.012 0.000 0.471 82 T N -1.386 113.093 114.554 -0.124 0.000 3.407 82 T HA -0.174 nan 4.350 nan 0.000 0.204 82 T C 0.520 175.207 174.700 -0.023 0.000 0.879 82 T CA 0.851 62.914 62.100 -0.061 0.000 2.438 82 T CB -0.280 68.560 68.868 -0.046 0.000 1.594 82 T HN -0.009 8.151 8.240 -0.133 0.000 0.353 83 N N -0.782 117.915 118.700 -0.005 0.000 2.434 83 N HA -0.085 nan 4.740 nan 0.000 0.196 83 N C -0.492 175.041 175.510 0.038 0.000 1.183 83 N CA -0.072 52.987 53.050 0.015 0.000 0.849 83 N CB -0.809 37.686 38.487 0.013 0.000 0.992 83 N HN 0.101 8.475 8.380 -0.010 0.000 0.460 84 K N 0.230 120.661 120.400 0.050 0.000 2.258 84 K HA 0.078 nan 4.320 nan 0.000 0.264 84 K C -1.118 175.559 176.600 0.127 0.000 1.007 84 K CA -0.058 56.288 56.287 0.099 0.000 0.941 84 K CB 0.719 33.312 32.500 0.156 0.000 0.966 84 K HN -0.608 7.556 8.250 0.025 0.101 0.480 85 c N 3.088 121.762 118.600 0.124 0.000 2.407 85 c HA 0.400 nan 4.570 nan 0.000 0.328 85 c C -1.781 172.360 174.090 0.085 0.000 1.137 85 c CA -1.587 54.816 56.329 0.123 0.000 1.390 85 c CB 0.746 43.326 42.510 0.116 0.000 1.989 85 c HN 0.178 8.475 8.230 0.112 0.000 0.432 86 R N 9.886 130.402 120.500 0.027 0.000 2.202 86 R HA 0.545 nan 4.340 nan 0.000 0.334 86 R C -1.735 174.393 176.300 -0.286 0.000 1.036 86 R CA -1.076 54.874 56.100 -0.250 0.000 0.878 86 R CB 1.824 31.891 30.300 -0.388 0.000 1.067 86 R HN 0.531 8.864 8.270 0.105 0.000 0.457 87 Y N 4.322 124.406 120.300 -0.360 0.000 2.342 87 Y HA 0.661 nan 4.550 nan 0.000 0.334 87 Y C -1.805 173.771 175.900 -0.541 0.000 1.067 87 Y CA -2.799 55.122 58.100 -0.299 0.000 1.128 87 Y CB 1.960 40.320 38.460 -0.167 0.000 1.200 87 Y HN 0.827 8.611 8.280 -0.827 0.000 0.464 88 H N 2.253 121.103 119.070 -0.367 0.000 2.860 88 H HA 0.350 nan 4.556 nan 0.000 0.312 88 H C -1.365 173.732 175.328 -0.385 0.000 0.995 88 H CA -1.781 53.951 56.048 -0.527 0.000 1.311 88 H CB 1.539 30.681 29.762 -1.034 0.000 1.478 88 H HN 0.931 9.182 8.280 -0.048 0.000 0.508 89 I N 2.051 122.559 120.570 -0.103 0.000 2.396 89 I HA 0.205 nan 4.170 nan 0.000 0.292 89 I C -0.651 175.408 176.117 -0.097 0.000 0.999 89 I CA -1.109 60.159 61.300 -0.053 0.000 1.310 89 I CB 1.246 39.262 38.000 0.026 0.000 1.404 89 I HN 0.577 8.735 8.210 -0.088 0.000 0.496 90 F N 5.619 125.544 119.950 -0.041 0.000 2.506 90 F HA -0.163 nan 4.527 nan 0.000 0.351 90 F C 1.110 176.876 175.800 -0.057 0.000 1.136 90 F CA 1.390 59.347 58.000 -0.072 0.000 1.298 90 F CB 0.517 39.501 39.000 -0.028 0.000 1.145 90 F HN 0.562 8.950 8.300 0.147 0.000 0.593 91 N N 2.183 121.002 118.700 0.198 0.000 2.520 91 N HA -0.272 nan 4.740 nan 0.000 0.185 91 N C -0.086 175.487 175.510 0.104 0.000 1.068 91 N CA 1.897 55.012 53.050 0.108 0.000 0.911 91 N CB 0.308 38.847 38.487 0.087 0.000 0.961 91 N HN 0.040 8.573 8.380 0.254 0.000 0.446 92 D N -2.545 117.926 120.400 0.118 0.000 2.325 92 D HA 0.008 nan 4.640 nan 0.000 0.225 92 D C 0.059 176.406 176.300 0.078 0.000 1.096 92 D CA -1.001 53.039 54.000 0.067 0.000 0.844 92 D CB -0.683 40.123 40.800 0.010 0.000 0.925 92 D HN 0.022 8.444 8.370 0.174 0.052 0.513 93 I N 1.340 121.971 120.570 0.101 0.000 2.353 93 I HA 0.244 nan 4.170 nan 0.000 0.293 93 I C -0.807 175.347 176.117 0.062 0.000 0.992 93 I CA -0.396 60.958 61.300 0.089 0.000 1.268 93 I CB 0.329 38.389 38.000 0.098 0.000 1.387 93 I HN -0.625 7.567 8.210 0.117 0.088 0.478 94 S N 6.274 122.007 115.700 0.054 0.000 2.667 94 S HA 0.365 nan 4.470 nan 0.000 0.292 94 S C -0.184 174.437 174.600 0.035 0.000 1.126 94 S CA -1.202 57.023 58.200 0.041 0.000 0.881 94 S CB 2.933 66.157 63.200 0.041 0.000 1.132 94 S HN 0.425 8.772 8.310 0.062 0.000 0.492 95 G N 0.708 109.524 108.800 0.027 0.000 2.634 95 G HA2 -0.351 nan 3.960 nan 0.000 0.309 95 G HA3 -0.351 nan 3.960 nan 0.000 0.309 95 G C 1.140 176.051 174.900 0.018 0.000 1.265 95 G CA 1.510 46.623 45.100 0.022 0.000 0.998 95 G HN 0.048 8.354 8.290 0.025 0.000 0.551 96 T N -1.635 112.933 114.554 0.023 0.000 2.915 96 T HA -0.244 nan 4.350 nan 0.000 0.269 96 T C 1.869 176.582 174.700 0.021 0.000 1.071 96 T CA 2.572 64.684 62.100 0.021 0.000 1.132 96 T CB -0.293 68.594 68.868 0.031 0.000 0.878 96 T HN 0.085 8.341 8.240 0.027 0.000 0.479 97 E N 1.410 121.633 120.200 0.038 0.000 2.204 97 E HA -0.340 nan 4.350 nan 0.000 0.195 97 E C 2.151 178.727 176.600 -0.040 0.000 0.990 97 E CA 2.887 59.302 56.400 0.026 0.000 0.821 97 E CB -0.324 29.418 29.700 0.069 0.000 0.750 97 E HN -0.332 8.025 8.360 0.046 0.031 0.477 98 R N -2.440 118.048 120.500 -0.021 0.000 2.148 98 R HA -0.218 nan 4.340 nan 0.000 0.223 98 R C 2.395 178.643 176.300 -0.086 0.000 1.088 98 R CA 2.856 58.933 56.100 -0.038 0.000 0.985 98 R CB -0.092 30.204 30.300 -0.007 0.000 0.880 98 R HN -0.605 7.643 8.270 0.001 0.022 0.451 99 Q N -0.621 119.134 119.800 -0.075 0.000 2.269 99 Q HA -0.162 nan 4.340 nan 0.000 0.201 99 Q C 1.796 177.715 176.000 -0.135 0.000 0.946 99 Q CA 2.887 58.629 55.803 -0.102 0.000 0.877 99 Q CB -0.011 28.694 28.738 -0.056 0.000 0.963 99 Q HN -0.456 7.642 8.270 -0.044 0.146 0.472 100 D N 1.056 121.384 120.400 -0.120 0.000 2.149 100 D HA -0.167 nan 4.640 nan 0.000 0.201 100 D C 2.541 178.674 176.300 -0.277 0.000 0.972 100 D CA 3.315 57.216 54.000 -0.165 0.000 0.835 100 D CB -0.205 40.501 40.800 -0.158 0.000 0.966 100 D HN -0.235 7.945 8.370 -0.087 0.137 0.476 101 V N -0.309 119.440 119.914 -0.275 0.000 2.358 101 V HA -0.357 nan 4.120 nan 0.000 0.246 101 V C 1.753 177.670 176.094 -0.295 0.000 1.047 101 V CA 4.190 66.337 62.300 -0.253 0.000 1.035 101 V CB -0.549 31.183 31.823 -0.151 0.000 0.658 101 V HN 0.136 8.194 8.190 -0.221 0.000 0.452 102 E N -1.244 118.693 120.200 -0.438 0.000 2.031 102 E HA -0.379 nan 4.350 nan 0.000 0.193 102 E C 2.036 178.330 176.600 -0.511 0.000 0.994 102 E CA 3.516 59.408 56.400 -0.846 0.000 0.800 102 E CB 0.021 29.179 29.700 -0.904 0.000 0.752 102 E HN -0.499 7.652 8.360 -0.348 0.000 0.447 103 T N -5.588 108.785 114.554 -0.301 0.000 2.985 103 T HA 0.031 nan 4.350 nan 0.000 0.266 103 T C 1.760 176.394 174.700 -0.110 0.000 1.076 103 T CA 2.617 64.614 62.100 -0.171 0.000 1.135 103 T CB -0.312 68.491 68.868 -0.110 0.000 0.890 103 T HN -0.176 7.896 8.240 -0.279 0.000 0.480 104 T N 2.066 116.546 114.554 -0.122 0.000 2.937 104 T HA -0.019 nan 4.350 nan 0.000 0.260 104 T C 0.985 175.660 174.700 -0.043 0.000 1.051 104 T CA 2.205 64.266 62.100 -0.065 0.000 1.141 104 T CB -0.050 68.764 68.868 -0.089 0.000 0.879 104 T HN -0.041 7.992 8.240 -0.175 0.103 0.459 105 L N -0.438 120.742 121.223 -0.071 0.000 2.023 105 L HA -0.110 nan 4.340 nan 0.000 0.205 105 L C 0.258 177.139 176.870 0.018 0.000 1.073 105 L CA 2.457 57.294 54.840 -0.005 0.000 0.745 105 L CB 1.058 43.126 42.059 0.015 0.000 0.900 105 L HN -0.415 7.734 8.230 -0.135 0.000 0.435 106 c N 0.232 118.820 118.600 -0.019 0.000 2.439 106 c HA 0.489 nan 4.570 nan 0.000 0.298 106 c C -1.898 172.184 174.090 -0.013 0.000 1.094 106 c CA -2.928 53.414 56.329 0.021 0.000 1.609 106 c CB -1.467 41.101 42.510 0.098 0.000 1.723 106 c HN -0.360 7.810 8.230 -0.100 0.000 0.423 107 P HA -0.224 nan 4.420 nan 0.000 0.216 107 P C -0.663 176.638 177.300 0.002 0.000 1.153 107 P CA 1.390 64.488 63.100 -0.004 0.000 0.858 107 P CB 0.265 31.971 31.700 0.011 0.000 0.789 108 N N -2.207 116.503 118.700 0.016 0.000 2.421 108 N HA -0.069 nan 4.740 nan 0.000 0.260 108 N C 0.241 175.766 175.510 0.024 0.000 1.173 108 N CA -0.502 52.560 53.050 0.021 0.000 0.960 108 N CB -0.178 38.326 38.487 0.029 0.000 1.273 108 N HN -0.464 7.931 8.380 0.024 0.000 0.497 109 A N 6.844 129.672 122.820 0.014 0.000 1.972 109 A HA -0.284 nan 4.320 nan 0.000 0.219 109 A C 1.988 179.590 177.584 0.030 0.000 1.169 109 A CA 2.681 54.728 52.037 0.017 0.000 0.635 109 A CB -0.254 18.748 19.000 0.004 0.000 0.810 109 A HN 0.213 8.367 8.150 0.007 0.000 0.446 110 N N -2.913 115.802 118.700 0.025 0.000 2.120 110 N HA -0.215 nan 4.740 nan 0.000 0.188 110 N C 1.108 176.637 175.510 0.032 0.000 1.024 110 N CA 2.275 55.340 53.050 0.025 0.000 0.852 110 N CB 0.094 38.592 38.487 0.019 0.000 1.003 110 N HN -0.122 8.288 8.380 0.020 -0.018 0.424 111 S N -4.371 111.353 115.700 0.040 0.000 2.602 111 S HA 0.159 nan 4.470 nan 0.000 0.240 111 S C -0.926 173.716 174.600 0.069 0.000 0.992 111 S CA -0.825 57.404 58.200 0.047 0.000 0.971 111 S CB 1.096 64.321 63.200 0.041 0.000 0.855 111 S HN -0.035 8.597 8.310 0.039 -0.298 0.481 112 R N 0.371 120.923 120.500 0.088 0.000 2.404 112 R HA 0.568 nan 4.340 nan 0.000 0.291 112 R C -1.029 175.337 176.300 0.110 0.000 1.025 112 R CA -0.363 55.820 56.100 0.139 0.000 0.991 112 R CB 1.519 31.947 30.300 0.213 0.000 1.053 112 R HN -0.814 7.503 8.270 0.078 0.000 0.479 113 V N 2.506 122.414 119.914 -0.010 0.000 3.001 113 V HA 0.499 nan 4.120 nan 0.000 0.314 113 V C -2.189 173.485 176.094 -0.700 0.000 1.099 113 V CA -2.699 59.483 62.300 -0.197 0.000 0.989 113 V CB 4.207 35.961 31.823 -0.115 0.000 1.040 113 V HN 0.754 8.830 8.190 -0.009 0.108 0.434 114 S N 3.344 118.576 115.700 -0.779 0.000 2.509 114 S HA 0.687 nan 4.470 nan 0.000 0.297 114 S C -1.379 172.780 174.600 -0.736 0.000 1.118 114 S CA -0.734 56.783 58.200 -1.139 0.000 1.074 114 S CB 1.172 63.921 63.200 -0.751 0.000 1.038 114 S HN 0.019 8.056 8.310 -0.455 0.000 0.498 115 K N 6.114 126.033 120.400 -0.801 0.000 2.803 115 K HA 0.115 nan 4.320 nan 0.000 0.229 115 K C -1.404 174.940 176.600 -0.428 0.000 1.084 115 K CA -0.412 55.524 56.287 -0.585 0.000 1.063 115 K CB 1.806 33.907 32.500 -0.664 0.000 1.254 115 K HN 0.654 8.323 8.250 -0.968 0.000 0.551 116 N N 3.613 122.139 118.700 -0.290 0.000 2.356 116 N HA -0.182 nan 4.740 nan 0.000 0.252 116 N C 0.002 175.391 175.510 -0.201 0.000 1.241 116 N CA 1.253 54.182 53.050 -0.203 0.000 0.861 116 N CB 0.643 39.047 38.487 -0.138 0.000 1.075 116 N HN 0.231 8.444 8.380 -0.277 0.000 0.461 117 I N 2.958 123.364 120.570 -0.274 0.000 2.294 117 I HA -0.068 nan 4.170 nan 0.000 0.295 117 I C -0.013 175.844 176.117 -0.433 0.000 1.098 117 I CA -0.318 60.688 61.300 -0.490 0.000 1.277 117 I CB -0.480 37.053 38.000 -0.778 0.000 1.434 117 I HN 0.071 8.129 8.210 -0.253 0.000 0.498 118 N N 9.038 127.559 118.700 -0.299 0.000 2.523 118 N HA -0.153 nan 4.740 nan 0.000 0.208 118 N C -1.587 174.028 175.510 0.174 0.000 1.313 118 N CA 0.660 53.694 53.050 -0.027 0.000 0.853 118 N CB -0.623 37.915 38.487 0.085 0.000 1.090 118 N HN 0.390 8.620 8.380 -0.251 0.000 0.463 119 F N -7.708 112.331 119.950 0.149 0.000 2.713 119 F HA 0.238 nan 4.527 nan 0.000 0.311 119 F C -2.230 173.733 175.800 0.273 0.000 1.141 119 F CA -2.759 55.341 58.000 0.168 0.000 0.939 119 F CB 1.608 40.698 39.000 0.151 0.000 1.325 119 F HN -0.570 7.341 8.300 -0.451 0.118 0.453 120 D N -2.004 118.624 120.400 0.380 0.000 2.423 120 D HA 0.055 nan 4.640 nan 0.000 0.255 120 D C -0.207 176.079 176.300 -0.024 0.000 1.174 120 D CA -0.834 53.261 54.000 0.158 0.000 1.008 120 D CB 1.572 42.393 40.800 0.035 0.000 1.101 120 D HN -0.131 8.452 8.370 0.356 0.000 0.516 121 S N -3.728 111.579 115.700 -0.655 0.000 2.603 121 S HA -0.108 nan 4.470 nan 0.000 0.220 121 S C 0.363 174.632 174.600 -0.551 0.000 0.967 121 S CA 0.345 57.954 58.200 -0.985 0.000 0.920 121 S CB 0.651 62.967 63.200 -1.473 0.000 0.773 121 S HN -0.163 8.056 8.310 -0.602 -0.271 0.529 122 R N 1.966 122.273 120.500 -0.322 0.000 2.570 122 R HA -0.135 nan 4.340 nan 0.000 0.277 122 R C 1.027 177.231 176.300 -0.160 0.000 1.039 122 R CA 0.355 56.307 56.100 -0.247 0.000 1.065 122 R CB 0.331 30.572 30.300 -0.098 0.000 0.964 122 R HN -0.886 7.385 8.270 -0.230 -0.139 0.428 123 Y N 4.201 124.463 120.300 -0.063 0.000 2.151 123 Y HA -0.307 nan 4.550 nan 0.000 0.284 123 Y C -0.021 175.866 175.900 -0.022 0.000 1.166 123 Y CA 5.133 63.212 58.100 -0.035 0.000 1.163 123 Y CB -2.678 35.765 38.460 -0.027 0.000 0.974 123 Y HN 0.678 8.804 8.280 -0.256 0.000 0.511 124 P HA -0.127 nan 4.420 nan 0.000 0.218 124 P C 1.453 178.777 177.300 0.041 0.000 1.149 124 P CA 3.524 66.668 63.100 0.073 0.000 0.817 124 P CB -0.579 31.153 31.700 0.054 0.000 0.785 125 T N 1.518 116.094 114.554 0.036 0.000 2.732 125 T HA -0.176 nan 4.350 nan 0.000 0.261 125 T C 2.022 176.703 174.700 -0.032 0.000 1.040 125 T CA 4.807 66.916 62.100 0.016 0.000 1.145 125 T CB -0.324 68.585 68.868 0.068 0.000 0.866 125 T HN -0.585 7.561 8.240 0.038 0.117 0.427 126 L N 0.638 121.878 121.223 0.028 0.000 2.042 126 L HA -0.520 nan 4.340 nan 0.000 0.210 126 L C 2.003 178.869 176.870 -0.007 0.000 1.076 126 L CA 3.701 58.556 54.840 0.025 0.000 0.749 126 L CB -0.588 41.558 42.059 0.145 0.000 0.893 126 L HN 0.134 8.399 8.230 0.059 0.000 0.432 127 E N -1.500 118.722 120.200 0.037 0.000 2.110 127 E HA -0.396 nan 4.350 nan 0.000 0.193 127 E C 2.522 179.108 176.600 -0.025 0.000 0.988 127 E CA 3.329 59.737 56.400 0.013 0.000 0.804 127 E CB -0.512 29.204 29.700 0.026 0.000 0.745 127 E HN 0.485 8.773 8.360 0.076 0.118 0.458 128 S N -0.402 115.276 115.700 -0.037 0.000 2.368 128 S HA -0.215 nan 4.470 nan 0.000 0.224 128 S C 1.876 176.421 174.600 -0.092 0.000 1.029 128 S CA 3.002 61.170 58.200 -0.052 0.000 0.988 128 S CB -0.136 63.038 63.200 -0.044 0.000 0.838 128 S HN -0.450 7.737 8.310 -0.024 0.109 0.462 129 K N 0.012 120.310 120.400 -0.169 0.000 2.057 129 K HA -0.143 nan 4.320 nan 0.000 0.206 129 K C 1.580 178.103 176.600 -0.129 0.000 1.050 129 K CA 1.672 57.815 56.287 -0.241 0.000 0.935 129 K CB -0.233 31.925 32.500 -0.571 0.000 0.715 129 K HN -0.067 7.988 8.250 -0.182 0.085 0.439 130 A N -3.235 119.533 122.820 -0.087 0.000 2.172 130 A HA -0.027 nan 4.320 nan 0.000 0.216 130 A C 0.221 177.788 177.584 -0.029 0.000 1.154 130 A CA 0.897 52.912 52.037 -0.037 0.000 0.701 130 A CB 0.448 19.437 19.000 -0.018 0.000 0.789 130 A HN 0.023 8.044 8.150 -0.094 0.073 0.465 131 G N -3.483 105.295 108.800 -0.036 0.000 2.225 131 G HA2 -0.312 nan 3.960 nan 0.000 0.264 131 G HA3 -0.312 nan 3.960 nan 0.000 0.264 131 G C -0.594 174.294 174.900 -0.020 0.000 1.060 131 G CA -0.048 45.037 45.100 -0.026 0.000 0.833 131 G HN -0.612 7.456 8.290 -0.050 0.192 0.498 132 V N -6.722 113.179 119.914 -0.021 0.000 2.789 132 V HA 0.450 nan 4.120 nan 0.000 0.311 132 V C -1.521 174.564 176.094 -0.015 0.000 1.073 132 V CA -2.192 60.097 62.300 -0.019 0.000 0.921 132 V CB 2.015 33.825 31.823 -0.023 0.000 1.009 132 V HN -0.422 7.753 8.190 -0.024 0.000 0.426 133 K N -0.052 120.339 120.400 -0.014 0.000 2.366 133 K HA 0.001 nan 4.320 nan 0.000 0.198 133 K C 0.127 176.720 176.600 -0.013 0.000 1.044 133 K CA 0.973 57.254 56.287 -0.010 0.000 0.973 133 K CB 0.308 32.803 32.500 -0.008 0.000 0.767 133 K HN 0.223 8.605 8.250 -0.014 -0.141 0.475 134 S N -1.822 113.865 115.700 -0.022 0.000 2.533 134 S HA 0.313 nan 4.470 nan 0.000 0.271 134 S C -0.959 173.611 174.600 -0.050 0.000 1.143 134 S CA -1.671 56.508 58.200 -0.035 0.000 0.891 134 S CB 1.623 64.802 63.200 -0.035 0.000 1.105 134 S HN -0.680 7.759 8.310 -0.022 -0.142 0.468 135 R N 6.156 126.609 120.500 -0.079 0.000 2.339 135 R HA -0.063 nan 4.340 nan 0.000 0.199 135 R C 1.277 177.517 176.300 -0.100 0.000 1.018 135 R CA 2.242 58.285 56.100 -0.096 0.000 1.036 135 R CB -0.551 29.651 30.300 -0.163 0.000 0.899 135 R HN 0.273 8.672 8.270 -0.096 -0.187 0.473 136 S N 0.892 116.544 115.700 -0.081 0.000 2.423 136 S HA -0.175 nan 4.470 nan 0.000 0.231 136 S C 1.252 175.818 174.600 -0.057 0.000 1.014 136 S CA 2.340 60.502 58.200 -0.062 0.000 0.965 136 S CB -0.340 62.836 63.200 -0.040 0.000 0.785 136 S HN -0.280 7.903 8.310 -0.075 0.082 0.495 137 Q N -1.034 118.735 119.800 -0.052 0.000 2.472 137 Q HA -0.043 nan 4.340 nan 0.000 0.208 137 Q C -0.964 175.002 176.000 -0.057 0.000 0.958 137 Q CA 0.673 56.449 55.803 -0.045 0.000 0.932 137 Q CB 0.697 29.414 28.738 -0.034 0.000 1.007 137 Q HN -0.511 7.585 8.270 -0.052 0.142 0.508 138 V N 0.339 120.208 119.914 -0.075 0.000 2.313 138 V HA 0.133 nan 4.120 nan 0.000 0.278 138 V C -1.023 174.987 176.094 -0.140 0.000 1.017 138 V CA -1.170 61.078 62.300 -0.087 0.000 0.823 138 V CB -0.244 31.537 31.823 -0.071 0.000 1.010 138 V HN -0.535 7.410 8.190 -0.080 0.196 0.443 139 Q N 6.438 126.147 119.800 -0.152 0.000 2.392 139 Q HA 0.105 nan 4.340 nan 0.000 0.262 139 Q C -1.114 174.685 176.000 -0.335 0.000 1.003 139 Q CA 0.330 55.983 55.803 -0.250 0.000 0.888 139 Q CB 0.843 29.470 28.738 -0.185 0.000 1.260 139 Q HN 0.226 8.428 8.270 -0.113 0.000 0.435 140 L N -0.061 120.786 121.223 -0.628 0.000 2.332 140 L HA 0.790 nan 4.340 nan 0.000 0.269 140 L C -1.327 175.186 176.870 -0.596 0.000 1.016 140 L CA -1.085 53.385 54.840 -0.616 0.000 0.809 140 L CB 2.502 44.084 42.059 -0.794 0.000 1.280 140 L HN 0.655 8.340 8.230 -0.909 0.000 0.447 141 G N -3.686 104.952 108.800 -0.271 0.000 2.368 141 G HA2 0.025 nan 3.960 nan 0.000 0.303 141 G HA3 0.025 nan 3.960 nan 0.000 0.303 141 G C -0.178 174.639 174.900 -0.138 0.000 1.590 141 G CA 0.038 45.069 45.100 -0.116 0.000 0.938 141 G HN -0.465 7.700 8.290 -0.208 0.000 0.675 142 I N 2.449 122.883 120.570 -0.227 0.000 2.069 142 I HA -0.514 nan 4.170 nan 0.000 0.237 142 I C 1.457 177.480 176.117 -0.156 0.000 1.053 142 I CA 2.650 63.796 61.300 -0.257 0.000 1.311 142 I CB -0.736 36.946 38.000 -0.530 0.000 1.030 142 I HN 0.693 8.731 8.210 -0.287 0.000 0.398 143 Q N -1.044 118.665 119.800 -0.152 0.000 2.234 143 Q HA -0.348 nan 4.340 nan 0.000 0.206 143 Q C 2.722 178.677 176.000 -0.075 0.000 0.980 143 Q CA 2.983 58.725 55.803 -0.100 0.000 0.869 143 Q CB -1.757 26.930 28.738 -0.084 0.000 0.912 143 Q HN 0.486 8.644 8.270 -0.187 0.000 0.436 144 I N 0.019 120.541 120.570 -0.080 0.000 2.286 144 I HA -0.276 nan 4.170 nan 0.000 0.245 144 I C 1.830 177.925 176.117 -0.036 0.000 1.104 144 I CA 2.807 64.068 61.300 -0.065 0.000 1.397 144 I CB -0.376 37.569 38.000 -0.092 0.000 1.072 144 I HN -0.869 7.155 8.210 -0.099 0.127 0.417 145 L N 0.325 121.529 121.223 -0.031 0.000 1.994 145 L HA -0.448 nan 4.340 nan 0.000 0.208 145 L C 1.384 178.275 176.870 0.036 0.000 1.071 145 L CA 3.341 58.197 54.840 0.027 0.000 0.745 145 L CB -0.699 41.383 42.059 0.039 0.000 0.892 145 L HN -0.058 8.056 8.230 -0.057 0.082 0.431 146 D N -1.768 118.623 120.400 -0.014 0.000 2.149 146 D HA -0.422 nan 4.640 nan 0.000 0.194 146 D C 2.648 178.921 176.300 -0.044 0.000 1.001 146 D CA 3.505 57.482 54.000 -0.038 0.000 0.849 146 D CB -0.349 40.414 40.800 -0.063 0.000 0.939 146 D HN -0.018 8.332 8.370 -0.034 0.000 0.449 147 S N -2.479 113.198 115.700 -0.039 0.000 2.428 147 S HA -0.192 nan 4.470 nan 0.000 0.230 147 S C 2.447 177.020 174.600 -0.046 0.000 1.014 147 S CA 2.587 60.761 58.200 -0.043 0.000 0.957 147 S CB -0.188 62.990 63.200 -0.037 0.000 0.784 147 S HN -0.376 7.814 8.310 -0.037 0.098 0.499 148 N N 2.409 121.102 118.700 -0.012 0.000 2.300 148 N HA -0.184 nan 4.740 nan 0.000 0.179 148 N C 1.503 176.915 175.510 -0.162 0.000 1.016 148 N CA 2.766 55.818 53.050 0.003 0.000 0.876 148 N CB 0.279 38.865 38.487 0.164 0.000 0.979 148 N HN -0.409 7.863 8.380 0.013 0.115 0.432 149 I N -0.670 119.800 120.570 -0.168 0.000 2.179 149 I HA -0.441 nan 4.170 nan 0.000 0.242 149 I C 1.529 177.459 176.117 -0.311 0.000 1.088 149 I CA 3.901 64.974 61.300 -0.379 0.000 1.357 149 I CB -0.035 37.858 38.000 -0.179 0.000 1.051 149 I HN 0.199 8.388 8.210 -0.035 0.000 0.409 150 G N -1.790 106.903 108.800 -0.178 0.000 2.442 150 G HA2 -0.355 nan 3.960 nan 0.000 0.219 150 G HA3 -0.355 nan 3.960 nan 0.000 0.219 150 G C 1.083 175.900 174.900 -0.139 0.000 1.141 150 G CA 1.916 46.937 45.100 -0.131 0.000 0.763 150 G HN -0.215 7.995 8.290 -0.134 0.000 0.554 151 K N -0.779 119.523 120.400 -0.162 0.000 2.504 151 K HA -0.127 nan 4.320 nan 0.000 0.195 151 K C 0.389 176.840 176.600 -0.248 0.000 1.036 151 K CA 1.869 58.071 56.287 -0.141 0.000 0.984 151 K CB -0.084 32.356 32.500 -0.101 0.000 0.788 151 K HN -0.708 7.335 8.250 -0.166 0.108 0.488 152 I N -3.620 116.688 120.570 -0.436 0.000 3.570 152 I HA 0.037 nan 4.170 nan 0.000 0.270 152 I C 0.174 176.059 176.117 -0.386 0.000 1.162 152 I CA 0.570 61.415 61.300 -0.758 0.000 1.413 152 I CB 2.020 39.318 38.000 -1.170 0.000 1.437 152 I HN -0.510 7.274 8.210 -0.406 0.183 0.457 153 S N 0.635 116.152 115.700 -0.305 0.000 2.714 153 S HA -0.350 nan 4.470 nan 0.000 0.318 153 S C 0.641 175.268 174.600 0.046 0.000 1.219 153 S CA 2.105 60.240 58.200 -0.107 0.000 1.175 153 S CB -0.501 62.623 63.200 -0.125 0.000 0.961 153 S HN 0.124 8.191 8.310 -0.405 0.000 0.518 154 G N 6.313 115.244 108.800 0.220 0.000 2.234 154 G HA2 -0.462 nan 3.960 nan 0.000 0.260 154 G HA3 -0.462 nan 3.960 nan 0.000 0.260 154 G C -1.485 173.669 174.900 0.424 0.000 0.987 154 G CA 0.506 45.821 45.100 0.358 0.000 0.625 154 G HN 0.398 9.189 8.290 0.245 -0.354 0.532 155 V N -1.441 118.673 119.914 0.333 0.000 2.432 155 V HA 0.285 nan 4.120 nan 0.000 0.271 155 V C 0.069 176.457 176.094 0.490 0.000 1.046 155 V CA -1.203 61.304 62.300 0.344 0.000 0.945 155 V CB 0.250 32.210 31.823 0.228 0.000 0.992 155 V HN -0.447 7.679 8.190 0.218 0.195 0.471 156 M N 7.557 127.435 119.600 0.462 0.000 2.108 156 M HA -0.231 nan 4.480 nan 0.000 0.261 156 M C -0.669 175.667 176.300 0.060 0.000 1.066 156 M CA 3.308 58.817 55.300 0.350 0.000 1.107 156 M CB 0.326 33.128 32.600 0.336 0.000 1.356 156 M HN 0.577 9.094 8.290 0.379 0.000 0.406 157 S N -1.660 114.086 115.700 0.077 0.000 2.605 157 S HA 0.214 nan 4.470 nan 0.000 0.308 157 S C -1.377 173.257 174.600 0.058 0.000 1.113 157 S CA -0.466 57.686 58.200 -0.080 0.000 1.049 157 S CB 0.646 63.825 63.200 -0.035 0.000 1.001 157 S HN -0.352 8.055 8.310 0.163 0.000 0.480 158 F N 0.574 120.545 119.950 0.035 0.000 2.601 158 F HA 0.382 nan 4.527 nan 0.000 0.309 158 F C -1.320 174.512 175.800 0.053 0.000 1.089 158 F CA -2.039 55.984 58.000 0.037 0.000 0.940 158 F CB 1.820 40.838 39.000 0.029 0.000 1.273 158 F HN -0.212 7.621 8.300 -0.780 0.000 0.450 159 T N 1.862 116.548 114.554 0.220 0.000 2.754 159 T HA 0.102 nan 4.350 nan 0.000 0.286 159 T C 0.977 175.817 174.700 0.234 0.000 0.997 159 T CA -1.526 60.661 62.100 0.144 0.000 0.982 159 T CB 1.607 70.533 68.868 0.097 0.000 1.027 159 T HN 0.417 8.802 8.240 0.240 0.000 0.529 160 E N 1.170 121.475 120.200 0.176 0.000 2.208 160 E HA -0.224 nan 4.350 nan 0.000 0.193 160 E C 1.786 178.453 176.600 0.111 0.000 0.988 160 E CA 3.231 59.764 56.400 0.222 0.000 0.828 160 E CB 0.059 29.833 29.700 0.123 0.000 0.763 160 E HN 0.449 8.878 8.360 0.114 0.000 0.478 161 K N -0.319 120.123 120.400 0.070 0.000 2.001 161 K HA -0.183 nan 4.320 nan 0.000 0.208 161 K C 1.877 178.529 176.600 0.087 0.000 1.048 161 K CA 4.185 60.495 56.287 0.038 0.000 0.932 161 K CB -0.225 32.291 32.500 0.026 0.000 0.715 161 K HN -0.488 7.785 8.250 0.075 0.022 0.437 162 T N 1.422 116.052 114.554 0.127 0.000 2.684 162 T HA -0.273 nan 4.350 nan 0.000 0.267 162 T C 1.975 176.767 174.700 0.153 0.000 1.036 162 T CA 4.436 66.612 62.100 0.126 0.000 1.148 162 T CB -0.747 68.215 68.868 0.158 0.000 0.863 162 T HN -0.014 8.307 8.240 0.134 0.000 0.436 163 E N 1.231 121.597 120.200 0.275 0.000 2.072 163 E HA -0.336 nan 4.350 nan 0.000 0.191 163 E C 1.810 178.618 176.600 0.347 0.000 0.985 163 E CA 2.935 59.536 56.400 0.336 0.000 0.801 163 E CB -0.128 29.933 29.700 0.602 0.000 0.750 163 E HN -0.348 8.212 8.360 0.338 0.003 0.452 164 A N -0.768 122.228 122.820 0.293 0.000 1.972 164 A HA -0.255 nan 4.320 nan 0.000 0.219 164 A C 2.308 179.966 177.584 0.123 0.000 1.169 164 A CA 3.181 55.336 52.037 0.197 0.000 0.635 164 A CB -0.876 18.101 19.000 -0.040 0.000 0.810 164 A HN 0.366 8.472 8.150 0.243 0.189 0.446 165 E N -0.566 119.691 120.200 0.095 0.000 2.072 165 E HA -0.328 nan 4.350 nan 0.000 0.191 165 E C 2.183 178.813 176.600 0.050 0.000 0.985 165 E CA 2.706 59.138 56.400 0.053 0.000 0.801 165 E CB -0.094 29.631 29.700 0.041 0.000 0.750 165 E HN -0.083 8.323 8.360 0.108 0.019 0.452 166 F N 1.693 121.613 119.950 -0.050 0.000 2.102 166 F HA -0.310 nan 4.527 nan 0.000 0.298 166 F C 1.141 176.899 175.800 -0.071 0.000 1.105 166 F CA 3.097 61.030 58.000 -0.112 0.000 1.239 166 F CB 0.198 39.055 39.000 -0.238 0.000 0.991 166 F HN -0.549 7.877 8.300 0.210 0.000 0.474 167 L N -0.768 120.261 121.223 -0.323 0.000 1.989 167 L HA -0.388 nan 4.340 nan 0.000 0.211 167 L C 2.286 179.063 176.870 -0.155 0.000 1.071 167 L CA 2.846 57.515 54.840 -0.286 0.000 0.749 167 L CB -1.460 40.697 42.059 0.164 0.000 0.890 167 L HN -0.113 8.142 8.230 0.040 0.000 0.431 168 L N -2.087 119.127 121.223 -0.016 0.000 2.013 168 L HA -0.519 nan 4.340 nan 0.000 0.212 168 L C 2.376 179.233 176.870 -0.022 0.000 1.073 168 L CA 3.705 58.577 54.840 0.054 0.000 0.753 168 L CB -0.614 41.475 42.059 0.051 0.000 0.890 168 L HN 0.092 8.226 8.230 0.021 0.108 0.432 169 V N -1.903 117.946 119.914 -0.108 0.000 2.307 169 V HA -0.456 nan 4.120 nan 0.000 0.245 169 V C 1.833 177.847 176.094 -0.132 0.000 1.045 169 V CA 4.124 66.353 62.300 -0.119 0.000 1.024 169 V CB -0.994 30.763 31.823 -0.110 0.000 0.651 169 V HN -0.343 7.775 8.190 -0.119 0.000 0.449 170 A N -0.936 121.699 122.820 -0.307 0.000 1.968 170 A HA -0.246 nan 4.320 nan 0.000 0.217 170 A C 2.181 179.698 177.584 -0.111 0.000 1.169 170 A CA 3.113 54.981 52.037 -0.280 0.000 0.638 170 A CB -0.668 17.901 19.000 -0.718 0.000 0.812 170 A HN 0.150 8.009 8.150 -0.484 0.000 0.446 171 I N -1.427 119.089 120.570 -0.090 0.000 2.252 171 I HA -0.617 nan 4.170 nan 0.000 0.245 171 I C 1.892 178.060 176.117 0.084 0.000 1.102 171 I CA 4.072 65.382 61.300 0.017 0.000 1.385 171 I CB 0.029 38.050 38.000 0.035 0.000 1.064 171 I HN 0.323 8.350 8.210 -0.141 0.099 0.414 172 Q N -1.200 118.662 119.800 0.103 0.000 2.083 172 Q HA -0.304 nan 4.340 nan 0.000 0.198 172 Q C 2.796 178.886 176.000 0.149 0.000 0.969 172 Q CA 3.137 59.017 55.803 0.128 0.000 0.838 172 Q CB 0.185 28.974 28.738 0.083 0.000 0.900 172 Q HN -0.670 7.643 8.270 0.072 0.000 0.436 173 M N -2.877 116.811 119.600 0.147 0.000 2.619 173 M HA -0.230 nan 4.480 nan 0.000 0.251 173 M C 0.704 177.191 176.300 0.312 0.000 1.106 173 M CA 2.722 58.177 55.300 0.260 0.000 1.086 173 M CB 0.007 32.742 32.600 0.225 0.000 1.465 173 M HN -0.337 8.006 8.290 0.089 0.000 0.506 174 V N -1.780 118.253 119.914 0.198 0.000 3.204 174 V HA 0.031 nan 4.120 nan 0.000 0.218 174 V C 1.462 177.570 176.094 0.024 0.000 1.159 174 V CA 2.595 64.999 62.300 0.172 0.000 1.282 174 V CB 0.672 32.630 31.823 0.225 0.000 1.225 174 V HN -0.455 7.764 8.190 0.145 0.059 0.509 175 S N 0.523 116.237 115.700 0.024 0.000 2.371 175 S HA -0.250 nan 4.470 nan 0.000 0.224 175 S C 1.962 176.509 174.600 -0.089 0.000 1.029 175 S CA 3.702 61.871 58.200 -0.052 0.000 0.978 175 S CB -0.383 62.803 63.200 -0.024 0.000 0.833 175 S HN -0.374 7.971 8.310 0.058 0.000 0.466 176 E N 1.608 121.818 120.200 0.016 0.000 2.150 176 E HA -0.293 nan 4.350 nan 0.000 0.193 176 E C 2.238 178.924 176.600 0.142 0.000 0.985 176 E CA 2.654 59.112 56.400 0.096 0.000 0.814 176 E CB -0.769 29.049 29.700 0.196 0.000 0.752 176 E HN -0.261 8.135 8.360 0.060 0.000 0.466 177 A N -1.287 121.600 122.820 0.112 0.000 1.968 177 A HA -0.088 nan 4.320 nan 0.000 0.217 177 A C 1.544 179.115 177.584 -0.021 0.000 1.169 177 A CA 2.615 54.723 52.037 0.118 0.000 0.638 177 A CB -0.923 18.191 19.000 0.190 0.000 0.812 177 A HN -0.286 7.916 8.150 0.103 0.010 0.446 178 A N -1.877 120.867 122.820 -0.126 0.000 1.970 178 A HA -0.192 nan 4.320 nan 0.000 0.216 178 A C 2.526 179.989 177.584 -0.201 0.000 1.170 178 A CA 2.613 54.528 52.037 -0.204 0.000 0.645 178 A CB -0.694 18.157 19.000 -0.247 0.000 0.816 178 A HN -0.197 7.772 8.150 -0.107 0.117 0.447 179 R N -2.024 118.298 120.500 -0.297 0.000 2.090 179 R HA -0.166 nan 4.340 nan 0.000 0.228 179 R C 0.563 176.480 176.300 -0.639 0.000 1.110 179 R CA 3.187 58.936 56.100 -0.585 0.000 0.973 179 R CB 0.816 30.435 30.300 -1.136 0.000 0.869 179 R HN 0.143 8.076 8.270 -0.249 0.188 0.440 180 F N -3.312 116.638 119.950 -0.001 0.000 2.467 180 F HA 0.304 nan 4.527 nan 0.000 0.336 180 F C -0.360 175.505 175.800 0.108 0.000 1.123 180 F CA -1.860 56.200 58.000 0.099 0.000 0.964 180 F CB 1.377 40.466 39.000 0.148 0.000 1.136 180 F HN -0.142 8.164 8.300 0.010 0.000 0.447 181 K N 5.057 125.631 120.400 0.291 0.000 2.097 181 K HA -0.357 nan 4.320 nan 0.000 0.206 181 K C 1.807 178.540 176.600 0.221 0.000 1.049 181 K CA 2.617 59.021 56.287 0.196 0.000 0.933 181 K CB -0.339 32.259 32.500 0.163 0.000 0.717 181 K HN 0.283 8.635 8.250 0.301 0.079 0.442 182 Y N 0.386 120.797 120.300 0.186 0.000 2.114 182 Y HA -0.407 nan 4.550 nan 0.000 0.282 182 Y C 1.949 177.917 175.900 0.113 0.000 1.165 182 Y CA 3.741 61.914 58.100 0.123 0.000 1.148 182 Y CB -0.149 38.373 38.460 0.104 0.000 0.972 182 Y HN -0.757 7.799 8.280 0.478 0.010 0.504 183 I N -2.827 117.913 120.570 0.283 0.000 2.286 183 I HA -0.605 nan 4.170 nan 0.000 0.248 183 I C 1.722 177.929 176.117 0.149 0.000 1.115 183 I CA 3.502 64.924 61.300 0.204 0.000 1.392 183 I CB -0.428 37.755 38.000 0.306 0.000 1.065 183 I HN -0.236 8.248 8.210 0.456 0.000 0.418 184 E N 0.514 120.819 120.200 0.173 0.000 2.038 184 E HA -0.476 nan 4.350 nan 0.000 0.195 184 E C 2.298 178.991 176.600 0.155 0.000 1.000 184 E CA 3.824 60.363 56.400 0.232 0.000 0.803 184 E CB -0.247 29.531 29.700 0.130 0.000 0.750 184 E HN -0.500 7.971 8.360 0.185 0.000 0.448 185 N N -0.750 117.956 118.700 0.010 0.000 2.205 185 N HA -0.286 nan 4.740 nan 0.000 0.186 185 N C 2.794 178.179 175.510 -0.207 0.000 1.015 185 N CA 2.794 55.790 53.050 -0.090 0.000 0.862 185 N CB -0.695 37.709 38.487 -0.137 0.000 0.986 185 N HN -0.200 8.188 8.380 0.013 0.000 0.429 186 Q N -0.248 119.370 119.800 -0.304 0.000 2.079 186 Q HA -0.179 nan 4.340 nan 0.000 0.200 186 Q C 2.460 178.119 176.000 -0.568 0.000 0.974 186 Q CA 2.814 58.341 55.803 -0.459 0.000 0.840 186 Q CB -0.135 28.363 28.738 -0.400 0.000 0.898 186 Q HN -0.377 7.608 8.270 -0.266 0.125 0.430 187 V N 0.572 120.351 119.914 -0.225 0.000 2.358 187 V HA -0.352 nan 4.120 nan 0.000 0.246 187 V C 0.985 177.063 176.094 -0.027 0.000 1.047 187 V CA 4.055 66.307 62.300 -0.080 0.000 1.035 187 V CB -0.653 31.226 31.823 0.094 0.000 0.658 187 V HN -0.414 7.663 8.190 -0.051 0.082 0.452 188 K N -4.278 116.140 120.400 0.029 0.000 2.148 188 K HA -0.135 nan 4.320 nan 0.000 0.204 188 K C 3.213 179.812 176.600 -0.002 0.000 1.050 188 K CA 2.393 58.721 56.287 0.068 0.000 0.942 188 K CB -0.181 32.329 32.500 0.017 0.000 0.724 188 K HN -0.207 8.060 8.250 0.030 0.000 0.446 189 T N 1.031 115.517 114.554 -0.113 0.000 2.821 189 T HA -0.162 nan 4.350 nan 0.000 0.267 189 T C 0.445 175.072 174.700 -0.122 0.000 1.046 189 T CA 3.737 65.757 62.100 -0.134 0.000 1.139 189 T CB -0.177 68.568 68.868 -0.204 0.000 0.871 189 T HN -0.278 7.838 8.240 -0.168 0.023 0.454 190 N N -1.226 117.353 118.700 -0.202 0.000 2.458 190 N HA 0.246 nan 4.740 nan 0.000 0.274 190 N C 0.310 175.838 175.510 0.030 0.000 1.242 190 N CA -0.408 52.564 53.050 -0.130 0.000 0.904 190 N CB 0.214 38.506 38.487 -0.325 0.000 1.206 190 N HN -0.599 7.492 8.380 -0.309 0.105 0.510 191 F N 2.442 122.339 119.950 -0.088 0.000 2.120 191 F HA -0.400 nan 4.527 nan 0.000 0.300 191 F C -0.561 175.233 175.800 -0.011 0.000 1.095 191 F CA 4.445 62.412 58.000 -0.056 0.000 1.249 191 F CB 0.387 39.353 39.000 -0.058 0.000 0.995 191 F HN -0.864 7.386 8.300 0.180 0.158 0.480 192 N N -3.478 115.274 118.700 0.088 0.000 2.295 192 N HA 0.008 nan 4.740 nan 0.000 0.221 192 N C -1.151 174.359 175.510 -0.001 0.000 1.129 192 N CA -0.134 52.928 53.050 0.019 0.000 0.836 192 N CB 0.005 38.537 38.487 0.075 0.000 1.040 192 N HN 0.171 8.637 8.380 0.144 0.000 0.494 193 R N -3.113 117.393 120.500 0.010 0.000 2.733 193 R HA 0.192 nan 4.340 nan 0.000 0.272 193 R C -2.218 174.134 176.300 0.086 0.000 1.029 193 R CA -1.449 54.671 56.100 0.034 0.000 0.888 193 R CB 1.420 31.749 30.300 0.048 0.000 1.251 193 R HN -0.463 7.731 8.270 0.013 0.085 0.464 194 A N -1.013 121.840 122.820 0.056 0.000 2.354 194 A HA 0.379 nan 4.320 nan 0.000 0.269 194 A C -1.399 176.264 177.584 0.132 0.000 1.109 194 A CA -0.030 52.022 52.037 0.026 0.000 0.800 194 A CB 0.798 19.778 19.000 -0.034 0.000 1.045 194 A HN 0.182 8.350 8.150 0.030 0.000 0.489 195 F N -0.493 119.432 119.950 -0.041 0.000 2.619 195 F HA 0.335 nan 4.527 nan 0.000 0.308 195 F C -2.573 173.210 175.800 -0.029 0.000 1.097 195 F CA -1.409 56.571 58.000 -0.032 0.000 0.953 195 F CB 2.572 41.552 39.000 -0.033 0.000 1.287 195 F HN 0.634 8.709 8.300 -0.375 0.000 0.446 196 N N 3.194 121.938 118.700 0.073 0.000 2.444 196 N HA 0.234 nan 4.740 nan 0.000 0.271 196 N C -2.276 173.296 175.510 0.103 0.000 1.069 196 N CA -2.133 50.912 53.050 -0.009 0.000 0.965 196 N CB 0.147 38.645 38.487 0.018 0.000 1.092 196 N HN 0.282 8.763 8.380 0.167 0.000 0.476 197 P HA -0.024 nan 4.420 nan 0.000 0.267 197 P C -1.774 175.584 177.300 0.097 0.000 1.209 197 P CA 0.081 63.250 63.100 0.115 0.000 0.763 197 P CB 0.490 32.191 31.700 0.002 0.000 0.816 198 N N 4.856 123.642 118.700 0.144 0.000 2.347 198 N HA 0.069 nan 4.740 nan 0.000 0.253 198 N C -0.671 174.874 175.510 0.059 0.000 1.274 198 N CA -1.779 51.329 53.050 0.096 0.000 0.941 198 N CB -1.074 37.480 38.487 0.111 0.000 1.200 198 N HN -0.116 8.388 8.380 0.207 0.000 0.514 199 P HA -0.259 nan 4.420 nan 0.000 0.219 199 P C 0.994 178.294 177.300 -0.000 0.000 1.146 199 P CA 2.916 66.022 63.100 0.010 0.000 0.808 199 P CB 0.150 31.855 31.700 0.007 0.000 0.779 200 K N -1.038 119.360 120.400 -0.004 0.000 2.076 200 K HA -0.137 nan 4.320 nan 0.000 0.204 200 K C 2.148 178.695 176.600 -0.088 0.000 1.051 200 K CA 3.129 59.364 56.287 -0.086 0.000 0.949 200 K CB 0.148 32.487 32.500 -0.268 0.000 0.726 200 K HN -0.481 7.901 8.250 0.027 -0.117 0.443 201 V N -2.226 117.739 119.914 0.085 0.000 2.343 201 V HA -0.328 nan 4.120 nan 0.000 0.247 201 V C 1.863 177.944 176.094 -0.020 0.000 1.051 201 V CA 3.490 65.863 62.300 0.122 0.000 1.036 201 V CB -1.066 30.897 31.823 0.234 0.000 0.654 201 V HN -0.026 8.606 8.190 0.166 -0.342 0.451 202 L N -1.249 119.955 121.223 -0.032 0.000 2.056 202 L HA -0.423 nan 4.340 nan 0.000 0.207 202 L C 2.237 179.065 176.870 -0.070 0.000 1.078 202 L CA 3.156 57.944 54.840 -0.087 0.000 0.749 202 L CB -1.042 40.960 42.059 -0.095 0.000 0.901 202 L HN -0.412 7.818 8.230 -0.000 0.000 0.433 203 N N -0.757 117.910 118.700 -0.054 0.000 2.188 203 N HA -0.282 nan 4.740 nan 0.000 0.184 203 N C 2.248 177.718 175.510 -0.065 0.000 1.018 203 N CA 3.122 56.152 53.050 -0.033 0.000 0.858 203 N CB 0.072 38.552 38.487 -0.011 0.000 0.989 203 N HN -0.482 7.870 8.380 -0.047 0.000 0.426 204 L N -1.863 119.244 121.223 -0.193 0.000 2.131 204 L HA -0.265 nan 4.340 nan 0.000 0.210 204 L C 1.983 178.663 176.870 -0.317 0.000 1.092 204 L CA 2.767 57.315 54.840 -0.487 0.000 0.759 204 L CB -0.307 41.191 42.059 -0.934 0.000 0.903 204 L HN -0.020 8.086 8.230 -0.181 0.016 0.435 205 Q N -2.283 117.479 119.800 -0.063 0.000 2.123 205 Q HA -0.195 nan 4.340 nan 0.000 0.199 205 Q C 2.459 178.656 176.000 0.329 0.000 0.966 205 Q CA 3.113 59.062 55.803 0.243 0.000 0.845 205 Q CB 0.222 29.069 28.738 0.181 0.000 0.907 205 Q HN -0.544 7.541 8.270 -0.109 0.119 0.439 206 E N -2.838 117.481 120.200 0.198 0.000 2.427 206 E HA -0.102 nan 4.350 nan 0.000 0.196 206 E C 0.966 177.684 176.600 0.196 0.000 1.028 206 E CA 1.637 58.157 56.400 0.200 0.000 0.864 206 E CB 0.118 29.887 29.700 0.114 0.000 0.813 206 E HN -0.363 7.967 8.360 0.097 0.088 0.514 207 T N -7.127 107.554 114.554 0.212 0.000 3.145 207 T HA 0.438 nan 4.350 nan 0.000 0.281 207 T C 0.071 174.950 174.700 0.299 0.000 1.003 207 T CA -1.581 60.625 62.100 0.178 0.000 0.901 207 T CB -0.074 68.837 68.868 0.072 0.000 1.112 207 T HN -0.364 7.950 8.240 0.216 0.055 0.535 208 W N 3.342 124.805 121.300 0.272 0.000 2.338 208 W HA -0.374 nan 4.660 nan 0.000 0.304 208 W C 0.741 177.361 176.519 0.168 0.000 1.212 208 W CA 4.737 62.299 57.345 0.362 0.000 1.264 208 W CB -0.295 29.418 29.460 0.422 0.000 1.142 208 W HN -0.760 7.725 8.180 0.605 0.059 0.512 209 G N -3.196 105.616 108.800 0.020 0.000 2.421 209 G HA2 -0.447 nan 3.960 nan 0.000 0.216 209 G HA3 -0.447 nan 3.960 nan 0.000 0.216 209 G C 0.782 175.573 174.900 -0.182 0.000 1.171 209 G CA 1.829 46.788 45.100 -0.235 0.000 0.775 209 G HN 0.559 9.012 8.290 0.273 0.000 0.543 210 K N 1.773 122.140 120.400 -0.055 0.000 2.032 210 K HA -0.373 nan 4.320 nan 0.000 0.209 210 K C 2.430 178.990 176.600 -0.066 0.000 1.048 210 K CA 3.161 59.417 56.287 -0.051 0.000 0.927 210 K CB -0.371 32.120 32.500 -0.015 0.000 0.712 210 K HN -0.406 7.854 8.250 0.017 0.000 0.441 211 I N -0.470 120.082 120.570 -0.031 0.000 2.163 211 I HA -0.615 nan 4.170 nan 0.000 0.243 211 I C 1.804 177.880 176.117 -0.067 0.000 1.085 211 I CA 4.001 65.292 61.300 -0.015 0.000 1.347 211 I CB -0.280 37.796 38.000 0.126 0.000 1.044 211 I HN 0.269 8.490 8.210 0.020 0.000 0.408 212 S N -0.241 115.349 115.700 -0.183 0.000 2.382 212 S HA -0.360 nan 4.470 nan 0.000 0.228 212 S C 2.423 176.934 174.600 -0.149 0.000 1.027 212 S CA 3.744 61.806 58.200 -0.231 0.000 0.991 212 S CB -0.198 62.691 63.200 -0.518 0.000 0.823 212 S HN -0.209 7.946 8.310 -0.257 0.000 0.469 213 T N 4.910 119.365 114.554 -0.166 0.000 2.701 213 T HA -0.230 nan 4.350 nan 0.000 0.263 213 T C 1.553 176.239 174.700 -0.022 0.000 1.040 213 T CA 4.662 66.690 62.100 -0.121 0.000 1.147 213 T CB -0.490 68.297 68.868 -0.135 0.000 0.865 213 T HN -0.183 7.925 8.240 -0.194 0.015 0.426 214 A N 1.800 124.597 122.820 -0.039 0.000 1.908 214 A HA -0.280 nan 4.320 nan 0.000 0.218 214 A C 1.792 179.376 177.584 -0.000 0.000 1.181 214 A CA 3.228 55.249 52.037 -0.027 0.000 0.627 214 A CB -0.849 18.117 19.000 -0.057 0.000 0.818 214 A HN 0.148 8.259 8.150 -0.065 0.000 0.445 215 I N -3.636 116.940 120.570 0.010 0.000 2.252 215 I HA -0.496 nan 4.170 nan 0.000 0.245 215 I C 2.754 178.981 176.117 0.183 0.000 1.102 215 I CA 3.695 65.029 61.300 0.058 0.000 1.385 215 I CB -0.035 38.003 38.000 0.063 0.000 1.064 215 I HN -0.037 8.167 8.210 -0.010 0.000 0.414 216 H N 1.345 120.430 119.070 0.024 0.000 2.353 216 H HA -0.344 nan 4.556 nan 0.000 0.300 216 H C 1.283 176.619 175.328 0.014 0.000 1.090 216 H CA 3.781 59.825 56.048 -0.007 0.000 1.327 216 H CB 0.352 30.050 29.762 -0.108 0.000 1.383 216 H HN -0.211 8.160 8.280 0.152 0.000 0.508 217 D N -2.151 118.336 120.400 0.146 0.000 2.340 217 D HA -0.023 nan 4.640 nan 0.000 0.220 217 D C -0.627 175.707 176.300 0.056 0.000 1.039 217 D CA 0.251 54.303 54.000 0.086 0.000 0.866 217 D CB -0.082 40.770 40.800 0.087 0.000 0.913 217 D HN -0.039 8.311 8.370 0.161 0.116 0.523 218 A N 0.082 122.964 122.820 0.104 0.000 2.462 218 A HA -0.085 nan 4.320 nan 0.000 0.243 218 A C -0.805 176.882 177.584 0.172 0.000 1.076 218 A CA 0.542 52.633 52.037 0.090 0.000 0.773 218 A CB 0.786 19.754 19.000 -0.055 0.000 1.010 218 A HN -0.675 7.359 8.150 0.140 0.199 0.493 219 K N 0.933 121.386 120.400 0.088 0.000 2.394 219 K HA 0.219 nan 4.320 nan 0.000 0.260 219 K C 0.227 176.881 176.600 0.090 0.000 0.967 219 K CA -2.281 54.061 56.287 0.091 0.000 0.855 219 K CB 0.141 32.661 32.500 0.033 0.000 1.101 219 K HN 0.099 8.365 8.250 0.027 0.000 0.433 220 N N 4.289 123.083 118.700 0.156 0.000 2.900 220 N HA -0.426 nan 4.740 nan 0.000 0.240 220 N C -0.532 175.032 175.510 0.090 0.000 0.953 220 N CA 1.742 54.868 53.050 0.127 0.000 0.950 220 N CB -0.758 37.760 38.487 0.052 0.000 1.102 220 N HN 0.672 9.167 8.380 0.192 0.000 0.593 221 G N -7.645 101.142 108.800 -0.021 0.000 2.211 221 G HA2 -0.284 nan 3.960 nan 0.000 0.201 221 G HA3 -0.284 nan 3.960 nan 0.000 0.201 221 G C -1.628 173.113 174.900 -0.264 0.000 0.997 221 G CA -0.295 44.578 45.100 -0.378 0.000 0.652 221 G HN -0.441 7.810 8.290 0.091 0.093 0.500 222 V N 2.721 122.559 119.914 -0.127 0.000 2.461 222 V HA 0.297 nan 4.120 nan 0.000 0.275 222 V C -0.453 175.586 176.094 -0.092 0.000 1.047 222 V CA -0.463 61.780 62.300 -0.095 0.000 0.955 222 V CB -0.125 31.669 31.823 -0.049 0.000 0.988 222 V HN -0.236 7.738 8.190 -0.068 0.175 0.471 223 L N 9.372 130.534 121.223 -0.101 0.000 2.462 223 L HA 0.089 nan 4.340 nan 0.000 0.272 223 L C -0.663 176.174 176.870 -0.055 0.000 1.166 223 L CA -1.866 52.923 54.840 -0.085 0.000 0.880 223 L CB -1.426 40.573 42.059 -0.100 0.000 1.142 223 L HN 0.003 8.168 8.230 -0.108 0.000 0.473 224 P HA -0.233 nan 4.420 nan 0.000 0.222 224 P C -1.158 176.124 177.300 -0.031 0.000 1.154 224 P CA 2.124 65.209 63.100 -0.026 0.000 0.874 224 P CB 0.132 31.821 31.700 -0.019 0.000 0.787 225 K N -6.416 113.959 120.400 -0.041 0.000 2.548 225 K HA 0.306 nan 4.320 nan 0.000 0.282 225 K C -3.148 173.418 176.600 -0.056 0.000 1.006 225 K CA -2.904 53.358 56.287 -0.042 0.000 0.892 225 K CB 0.559 33.038 32.500 -0.035 0.000 1.499 225 K HN -0.755 7.443 8.250 -0.047 0.024 0.433 226 P HA -0.001 nan 4.420 nan 0.000 0.271 226 P C -1.599 175.650 177.300 -0.086 0.000 1.226 226 P CA 0.111 63.168 63.100 -0.072 0.000 0.765 226 P CB 0.341 32.007 31.700 -0.055 0.000 0.835 227 L N 6.364 127.512 121.223 -0.125 0.000 2.257 227 L HA 0.316 nan 4.340 nan 0.000 0.290 227 L C -1.700 175.057 176.870 -0.188 0.000 1.044 227 L CA -1.223 53.528 54.840 -0.147 0.000 0.810 227 L CB 2.048 44.003 42.059 -0.173 0.000 1.193 227 L HN 0.442 8.588 8.230 -0.140 0.000 0.425 228 E N 6.998 127.118 120.200 -0.134 0.000 2.089 228 E HA 0.260 nan 4.350 nan 0.000 0.284 228 E C -1.286 175.240 176.600 -0.125 0.000 1.023 228 E CA -0.006 56.322 56.400 -0.119 0.000 0.819 228 E CB 0.342 30.008 29.700 -0.057 0.000 1.076 228 E HN 0.371 8.671 8.360 -0.100 0.000 0.396 229 L N 2.514 123.632 121.223 -0.174 0.000 2.343 229 L HA 0.449 nan 4.340 nan 0.000 0.264 229 L C -1.830 175.101 176.870 0.103 0.000 1.050 229 L CA -1.776 53.000 54.840 -0.106 0.000 0.956 229 L CB 3.814 45.662 42.059 -0.352 0.000 1.576 229 L HN 0.540 8.516 8.230 -0.235 0.113 0.521 230 V N -3.312 116.738 119.914 0.228 0.000 2.808 230 V HA 0.470 nan 4.120 nan 0.000 0.308 230 V C -2.141 174.092 176.094 0.233 0.000 1.099 230 V CA -2.675 59.758 62.300 0.222 0.000 0.920 230 V CB 3.223 35.099 31.823 0.088 0.000 1.014 230 V HN -0.030 8.289 8.190 0.215 0.000 0.425 231 D N 2.907 123.351 120.400 0.073 0.000 2.447 231 D HA 0.186 nan 4.640 nan 0.000 0.265 231 D C 1.532 177.758 176.300 -0.124 0.000 1.250 231 D CA -1.593 52.291 54.000 -0.194 0.000 1.046 231 D CB 1.094 41.668 40.800 -0.376 0.000 1.095 231 D HN 0.142 8.566 8.370 0.090 0.000 0.555 232 A N -2.442 120.289 122.820 -0.148 0.000 2.024 232 A HA -0.148 nan 4.320 nan 0.000 0.220 232 A C 1.020 178.593 177.584 -0.017 0.000 1.164 232 A CA 2.748 54.765 52.037 -0.033 0.000 0.643 232 A CB -0.503 18.514 19.000 0.028 0.000 0.806 232 A HN 0.376 8.386 8.150 -0.234 0.000 0.451 233 S N -3.110 112.567 115.700 -0.039 0.000 2.593 233 S HA -0.060 nan 4.470 nan 0.000 0.217 233 S C 0.769 175.363 174.600 -0.011 0.000 0.966 233 S CA 0.183 58.370 58.200 -0.021 0.000 0.914 233 S CB 0.666 63.848 63.200 -0.029 0.000 0.776 233 S HN -0.593 7.834 8.310 -0.069 -0.158 0.523 234 G N 2.063 110.858 108.800 -0.008 0.000 2.171 234 G HA2 -0.433 nan 3.960 nan 0.000 0.238 234 G HA3 -0.433 nan 3.960 nan 0.000 0.238 234 G C -1.530 173.377 174.900 0.012 0.000 1.039 234 G CA 0.132 45.235 45.100 0.005 0.000 0.759 234 G HN -0.141 7.997 8.290 -0.018 0.141 0.501 235 A N -0.391 122.436 122.820 0.012 0.000 2.324 235 A HA 0.278 nan 4.320 nan 0.000 0.330 235 A C -0.963 176.661 177.584 0.067 0.000 1.165 235 A CA -1.414 50.638 52.037 0.025 0.000 0.813 235 A CB 1.895 20.899 19.000 0.007 0.000 1.197 235 A HN -0.506 7.903 8.150 -0.003 -0.261 0.484 236 K N 3.187 123.629 120.400 0.070 0.000 2.504 236 K HA -0.253 nan 4.320 nan 0.000 0.278 236 K C -0.959 175.753 176.600 0.185 0.000 1.025 236 K CA 1.259 57.605 56.287 0.099 0.000 1.093 236 K CB 0.192 32.728 32.500 0.060 0.000 0.873 236 K HN 0.421 8.699 8.250 0.048 0.000 0.483 237 W N 8.124 129.403 121.300 -0.035 0.000 2.485 237 W HA 0.220 nan 4.660 nan 0.000 0.297 237 W C -2.213 174.285 176.519 -0.035 0.000 0.999 237 W CA -2.883 54.438 57.345 -0.039 0.000 1.512 237 W CB 0.891 30.316 29.460 -0.058 0.000 1.322 237 W HN 0.791 9.008 8.180 0.205 0.085 0.419 238 I N 7.810 128.401 120.570 0.034 0.000 2.379 238 I HA 0.160 nan 4.170 nan 0.000 0.290 238 I C -0.621 175.386 176.117 -0.183 0.000 1.063 238 I CA -0.429 60.805 61.300 -0.111 0.000 1.351 238 I CB 0.078 38.058 38.000 -0.033 0.000 1.410 238 I HN -0.009 8.292 8.210 0.151 0.000 0.505 239 V N 8.377 128.092 119.914 -0.333 0.000 2.472 239 V HA 0.275 nan 4.120 nan 0.000 0.290 239 V C -0.803 175.189 176.094 -0.170 0.000 1.037 239 V CA -1.297 60.827 62.300 -0.295 0.000 0.908 239 V CB 0.928 32.469 31.823 -0.470 0.000 0.985 239 V HN 0.832 8.805 8.190 -0.363 0.000 0.454 240 L N 3.555 124.713 121.223 -0.110 0.000 2.803 240 L HA 0.396 nan 4.340 nan 0.000 0.246 240 L C -0.060 176.755 176.870 -0.093 0.000 1.100 240 L CA 0.319 55.107 54.840 -0.086 0.000 0.919 240 L CB 1.801 43.828 42.059 -0.053 0.000 1.285 240 L HN -0.025 8.551 8.230 -0.086 -0.398 0.522 241 R N -2.558 117.886 120.500 -0.094 0.000 2.892 241 R HA 0.482 nan 4.340 nan 0.000 0.265 241 R C 0.840 177.056 176.300 -0.141 0.000 1.025 241 R CA -1.151 54.880 56.100 -0.117 0.000 0.982 241 R CB 2.607 32.856 30.300 -0.085 0.000 1.185 241 R HN -0.509 7.928 8.270 -0.081 -0.215 0.484 242 V N -2.743 117.039 119.914 -0.221 0.000 2.667 242 V HA -0.241 nan 4.120 nan 0.000 0.252 242 V C 0.944 176.973 176.094 -0.108 0.000 1.065 242 V CA 3.469 65.632 62.300 -0.228 0.000 1.083 242 V CB -0.471 31.060 31.823 -0.486 0.000 0.692 242 V HN 0.310 8.331 8.190 -0.280 0.000 0.468 243 D N -0.417 119.933 120.400 -0.084 0.000 2.218 243 D HA -0.195 nan 4.640 nan 0.000 0.204 243 D C 1.437 177.759 176.300 0.037 0.000 0.976 243 D CA 2.950 56.943 54.000 -0.011 0.000 0.853 243 D CB -0.594 40.202 40.800 -0.006 0.000 0.939 243 D HN 0.405 8.683 8.370 -0.116 0.022 0.481 244 E N -2.949 117.273 120.200 0.036 0.000 2.216 244 E HA -0.163 nan 4.350 nan 0.000 0.192 244 E C 0.693 177.408 176.600 0.192 0.000 0.988 244 E CA 1.759 58.230 56.400 0.117 0.000 0.834 244 E CB 0.480 30.238 29.700 0.098 0.000 0.772 244 E HN -0.545 7.666 8.360 -0.011 0.142 0.479 245 I N -2.576 118.048 120.570 0.089 0.000 3.939 245 I HA 0.102 nan 4.170 nan 0.000 0.313 245 I C 0.409 176.621 176.117 0.159 0.000 1.274 245 I CA -0.965 60.404 61.300 0.114 0.000 1.301 245 I CB 1.622 39.589 38.000 -0.055 0.000 1.105 245 I HN -0.743 7.481 8.210 0.022 0.000 0.427 246 K N 1.298 121.763 120.400 0.109 0.000 2.113 246 K HA -0.211 nan 4.320 nan 0.000 0.208 246 K C -0.347 176.340 176.600 0.146 0.000 1.047 246 K CA 5.294 61.651 56.287 0.116 0.000 0.928 246 K CB -1.803 30.743 32.500 0.076 0.000 0.716 246 K HN -0.030 8.260 8.250 0.067 0.000 0.446 247 P HA -0.154 nan 4.420 nan 0.000 0.217 247 P C 0.170 177.590 177.300 0.199 0.000 1.150 247 P CA 2.180 65.370 63.100 0.150 0.000 0.832 247 P CB -0.340 31.442 31.700 0.137 0.000 0.787 248 D N -4.061 116.495 120.400 0.259 0.000 2.363 248 D HA 0.049 nan 4.640 nan 0.000 0.220 248 D C -0.823 175.745 176.300 0.446 0.000 0.994 248 D CA 0.865 55.075 54.000 0.350 0.000 0.890 248 D CB 0.657 41.658 40.800 0.336 0.000 0.906 248 D HN -0.170 8.342 8.370 0.254 0.011 0.530 249 V N -1.034 119.083 119.914 0.337 0.000 2.384 249 V HA 0.284 nan 4.120 nan 0.000 0.287 249 V C -1.036 175.138 176.094 0.134 0.000 1.020 249 V CA -1.231 61.236 62.300 0.278 0.000 0.850 249 V CB 0.808 32.783 31.823 0.253 0.000 0.987 249 V HN -0.620 7.535 8.190 0.261 0.192 0.436 250 A N 8.025 130.876 122.820 0.052 0.000 1.973 250 A HA 0.285 nan 4.320 nan 0.000 0.210 250 A C -0.624 176.962 177.584 0.004 0.000 1.200 250 A CA 1.586 53.633 52.037 0.017 0.000 0.707 250 A CB 1.510 20.499 19.000 -0.018 0.000 0.862 250 A HN 0.582 8.634 8.150 -0.003 0.095 0.461 251 L N -3.271 117.944 121.223 -0.013 0.000 2.401 251 L HA 0.369 nan 4.340 nan 0.000 0.266 251 L C -1.684 175.307 176.870 0.202 0.000 0.991 251 L CA -1.214 53.666 54.840 0.067 0.000 0.818 251 L CB 4.038 46.125 42.059 0.047 0.000 1.321 251 L HN -0.382 7.794 8.230 -0.091 0.000 0.413 252 L N 0.432 121.747 121.223 0.153 0.000 2.317 252 L HA 0.341 nan 4.340 nan 0.000 0.281 252 L C -1.293 175.553 176.870 -0.040 0.000 1.024 252 L CA -1.587 53.277 54.840 0.040 0.000 0.810 252 L CB 1.704 43.753 42.059 -0.017 0.000 1.240 252 L HN 0.662 8.958 8.230 0.110 0.000 0.427 253 N N 2.325 120.691 118.700 -0.556 0.000 2.441 253 N HA -0.222 nan 4.740 nan 0.000 0.251 253 N C -0.716 174.624 175.510 -0.283 0.000 1.242 253 N CA 0.321 52.981 53.050 -0.650 0.000 0.898 253 N CB 0.878 38.536 38.487 -1.383 0.000 1.100 253 N HN -0.268 7.506 8.380 -1.010 0.000 0.443 254 Y N 3.837 124.011 120.300 -0.211 0.000 2.712 254 Y HA -0.197 nan 4.550 nan 0.000 0.333 254 Y C -1.061 174.701 175.900 -0.230 0.000 1.225 254 Y CA 1.246 59.249 58.100 -0.161 0.000 1.499 254 Y CB 0.653 39.042 38.460 -0.118 0.000 1.288 254 Y HN -0.529 7.779 8.280 0.047 0.000 0.575 255 V N 8.511 127.717 119.914 -1.180 0.000 2.567 255 V HA 0.161 nan 4.120 nan 0.000 0.298 255 V C -1.163 174.145 176.094 -1.310 0.000 1.047 255 V CA -1.125 60.529 62.300 -1.077 0.000 0.880 255 V CB 2.492 33.769 31.823 -0.910 0.000 1.009 255 V HN -0.196 7.261 8.190 -1.221 0.000 0.429 256 G N 2.906 111.138 108.800 -0.947 0.000 2.398 256 G HA2 0.003 nan 3.960 nan 0.000 0.246 256 G HA3 0.003 nan 3.960 nan 0.000 0.246 256 G C -0.828 173.915 174.900 -0.261 0.000 1.289 256 G CA 0.504 45.329 45.100 -0.458 0.000 0.869 256 G HN 0.260 8.122 8.290 -0.713 0.000 0.543 257 G N -0.689 108.101 108.800 -0.016 0.000 2.392 257 G HA2 -0.172 nan 3.960 nan 0.000 0.677 257 G HA3 -0.172 nan 3.960 nan 0.000 0.677 257 G C -2.082 172.929 174.900 0.185 0.000 1.334 257 G CA -0.784 44.393 45.100 0.128 0.000 0.961 257 G HN -0.444 7.848 8.290 0.004 0.000 0.616 258 S N -1.865 113.861 115.700 0.043 0.000 2.617 258 S HA 0.331 nan 4.470 nan 0.000 0.269 258 S C -0.922 173.515 174.600 -0.273 0.000 1.292 258 S CA -0.182 57.976 58.200 -0.071 0.000 1.010 258 S CB 1.337 64.500 63.200 -0.061 0.000 0.944 258 S HN 0.075 8.407 8.310 0.038 0.000 0.536 259 c N -1.444 116.960 118.600 -0.327 0.000 3.285 259 c HA 0.207 nan 4.570 nan 0.000 0.325 259 c C -1.306 172.567 174.090 -0.362 0.000 1.304 259 c CA -1.982 54.073 56.329 -0.456 0.000 1.319 259 c CB 3.783 45.856 42.510 -0.727 0.000 1.640 259 c HN 0.003 8.097 8.230 -0.227 0.000 0.477 260 Q N 1.787 121.325 119.800 -0.437 0.000 2.257 260 Q HA -0.057 nan 4.340 nan 0.000 0.273 260 Q C 1.317 176.949 176.000 -0.613 0.000 1.153 260 Q CA 0.655 56.152 55.803 -0.509 0.000 0.922 260 Q CB 0.444 28.788 28.738 -0.658 0.000 1.242 260 Q HN 0.597 8.621 8.270 -0.411 0.000 0.409 261 T N 1.310 115.652 114.554 -0.354 0.000 2.962 261 T HA -0.122 nan 4.350 nan 0.000 0.270 261 T C 0.004 174.571 174.700 -0.222 0.000 1.088 261 T CA 1.868 63.816 62.100 -0.253 0.000 1.127 261 T CB 0.224 69.004 68.868 -0.146 0.000 0.883 261 T HN 0.314 8.392 8.240 -0.270 0.000 0.493 262 T N 0.000 114.411 114.554 -0.238 0.000 3.816 262 T HA 0.000 nan 4.350 nan 0.000 0.228 262 T CA 0.000 62.031 62.100 -0.115 0.000 1.349 262 T CB 0.000 68.835 68.868 -0.056 0.000 0.612 262 T HN 0.000 8.036 8.240 -0.281 0.036 0.658