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 2hzs_1_D DATA FIRST_RESID 2 DATA SEQUENCE VQQLSLFGSI GDDGYDLLIS TLTTISGNPP LLYNSLCTVW KPNPSYDVEN DATA SEQUENCE VNSRNQLVEP NRIKLSKEVP FSYLIXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXSC SPWSLQISDI PAAGNNRSVS MQTIAETIIL SSAGKNSSVS DATA SEQUENCE SLMNGLGYVF EFQYLTIGVK FFMKHGLILE LQKIWQIEEA GNSQITSGGF DATA SEQUENCE LLKAYINVSX XXDIDRINYT ETVLMNLKKE LQGYIELSVP DRQSMDSRVA 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.125 176.094 0.052 0.000 1.182 2 V CA 0.000 62.328 62.300 0.047 0.000 1.235 2 V CB 0.000 31.854 31.823 0.051 0.000 1.184 3 Q N 4.016 123.852 119.800 0.060 0.000 2.307 3 Q HA 0.464 4.799 4.340 -0.008 0.000 0.262 3 Q C -0.789 175.261 176.000 0.083 0.000 0.961 3 Q CA -0.197 55.645 55.803 0.065 0.000 0.882 3 Q CB 1.984 30.759 28.738 0.061 0.000 1.264 3 Q HN 0.777 nan 8.270 nan 0.000 0.446 4 Q N 3.275 123.127 119.800 0.086 0.000 2.368 4 Q HA 0.393 4.728 4.340 -0.008 0.000 0.263 4 Q C -1.337 174.735 176.000 0.120 0.000 1.009 4 Q CA -0.671 55.200 55.803 0.114 0.000 0.818 4 Q CB 0.762 29.549 28.738 0.082 0.000 1.239 4 Q HN 0.381 nan 8.270 nan 0.000 0.464 5 L N 3.043 124.344 121.223 0.130 0.000 2.312 5 L HA 0.575 4.910 4.340 -0.008 0.000 0.281 5 L C -0.077 176.870 176.870 0.128 0.000 1.070 5 L CA 0.272 55.177 54.840 0.108 0.000 0.805 5 L CB 1.587 43.691 42.059 0.074 0.000 1.174 5 L HN 0.789 nan 8.230 nan 0.000 0.434 6 S N 2.810 118.581 115.700 0.118 0.000 2.688 6 S HA 0.914 5.379 4.470 -0.008 0.000 0.275 6 S C -1.180 173.463 174.600 0.072 0.000 1.175 6 S CA -0.924 57.322 58.200 0.077 0.000 0.818 6 S CB 1.433 64.672 63.200 0.065 0.000 1.157 6 S HN 0.375 nan 8.310 nan 0.000 0.482 7 L N 0.291 121.482 121.223 -0.053 0.000 2.518 7 L HA 0.691 5.026 4.340 -0.008 0.000 0.257 7 L C -1.756 175.052 176.870 -0.104 0.000 0.980 7 L CA -0.575 54.298 54.840 0.055 0.000 0.837 7 L CB 2.025 44.093 42.059 0.016 0.000 1.410 7 L HN 0.745 nan 8.230 nan 0.000 0.410 8 F N -0.340 119.633 119.950 0.039 0.000 2.631 8 F HA 0.932 5.454 4.527 -0.009 0.000 0.328 8 F C 0.635 176.448 175.800 0.021 0.000 1.067 8 F CA -0.587 57.437 58.000 0.040 0.000 0.969 8 F CB 2.330 41.353 39.000 0.038 0.000 1.332 8 F HN 0.448 nan 8.300 nan 0.000 0.490 9 G N -0.330 108.607 108.800 0.228 0.000 2.548 9 G HA2 0.601 4.556 3.960 -0.008 0.000 0.301 9 G HA3 0.601 4.556 3.960 -0.008 0.000 0.301 9 G C -1.742 173.226 174.900 0.112 0.000 1.349 9 G CA -0.382 44.787 45.100 0.114 0.000 0.792 9 G HN 1.040 nan 8.290 nan 0.000 0.481 10 S N -1.639 114.099 115.700 0.063 0.000 2.588 10 S HA 0.829 5.294 4.470 -0.008 0.000 0.269 10 S C -1.147 173.485 174.600 0.053 0.000 1.157 10 S CA -0.422 57.827 58.200 0.081 0.000 0.824 10 S CB 1.547 64.789 63.200 0.071 0.000 1.126 10 S HN 1.771 nan 8.310 nan 0.000 0.464 11 I N -1.217 119.418 120.570 0.108 0.000 2.918 11 I HA 0.825 4.990 4.170 -0.008 0.000 0.301 11 I C 0.185 176.406 176.117 0.173 0.000 1.312 11 I CA -1.099 60.265 61.300 0.107 0.000 1.007 11 I CB 1.596 39.658 38.000 0.103 0.000 1.281 11 I HN 0.889 nan 8.210 nan 0.000 0.440 12 G N 1.075 109.958 108.800 0.138 0.000 2.476 12 G HA2 0.261 4.216 3.960 -0.008 0.000 0.286 12 G HA3 0.261 4.216 3.960 -0.008 0.000 0.286 12 G C 0.135 175.167 174.900 0.220 0.000 1.177 12 G CA -0.277 44.903 45.100 0.133 0.000 0.870 12 G HN 0.791 nan 8.290 nan 0.000 0.528 13 D N 0.596 121.108 120.400 0.186 0.000 2.157 13 D HA -0.157 4.478 4.640 -0.008 0.000 0.191 13 D C 1.653 178.110 176.300 0.261 0.000 1.004 13 D CA 1.455 55.609 54.000 0.257 0.000 0.854 13 D CB 0.040 40.906 40.800 0.109 0.000 0.936 13 D HN 0.392 nan 8.370 nan 0.000 0.446 14 D N -0.416 120.088 120.400 0.172 0.000 2.309 14 D HA -0.057 4.578 4.640 -0.008 0.000 0.212 14 D C 1.806 178.204 176.300 0.164 0.000 0.968 14 D CA 0.918 55.008 54.000 0.150 0.000 0.882 14 D CB -0.361 40.500 40.800 0.102 0.000 0.918 14 D HN 0.308 nan 8.370 nan 0.000 0.503 15 G N -0.998 107.913 108.800 0.185 0.000 3.337 15 G HA2 -0.087 3.868 3.960 -0.008 0.000 0.246 15 G HA3 -0.087 3.868 3.960 -0.008 0.000 0.246 15 G C 1.031 176.026 174.900 0.159 0.000 1.131 15 G CA -0.356 44.838 45.100 0.157 0.000 0.773 15 G HN 0.166 nan 8.290 nan 0.000 0.544 16 Y N 1.641 121.983 120.300 0.071 0.000 2.089 16 Y HA -0.165 4.380 4.550 -0.009 0.000 0.282 16 Y C 2.231 178.120 175.900 -0.017 0.000 1.139 16 Y CA 2.023 60.108 58.100 -0.025 0.000 1.123 16 Y CB 0.076 38.539 38.460 0.005 0.000 0.980 16 Y HN 0.190 nan 8.280 nan 0.000 0.493 17 D N 0.280 120.692 120.400 0.021 0.000 2.087 17 D HA -0.232 4.403 4.640 -0.008 0.000 0.192 17 D C 2.255 178.498 176.300 -0.096 0.000 0.993 17 D CA 1.762 55.716 54.000 -0.076 0.000 0.828 17 D CB -0.885 39.955 40.800 0.067 0.000 0.968 17 D HN 0.405 nan 8.370 nan 0.000 0.448 18 L N 0.712 121.930 121.223 -0.008 0.000 2.051 18 L HA -0.197 4.138 4.340 -0.008 0.000 0.214 18 L C 2.228 179.108 176.870 0.018 0.000 1.076 18 L CA 1.384 56.229 54.840 0.008 0.000 0.758 18 L CB -0.579 41.516 42.059 0.060 0.000 0.890 18 L HN 0.026 nan 8.230 nan 0.000 0.433 19 L N -0.993 120.244 121.223 0.023 0.000 2.056 19 L HA -0.168 4.167 4.340 -0.008 0.000 0.207 19 L C 2.334 179.126 176.870 -0.130 0.000 1.078 19 L CA 1.606 56.454 54.840 0.013 0.000 0.749 19 L CB -0.627 41.388 42.059 -0.073 0.000 0.901 19 L HN 0.237 nan 8.230 nan 0.000 0.433 20 I N -0.863 119.548 120.570 -0.265 0.000 2.226 20 I HA -0.249 3.916 4.170 -0.008 0.000 0.245 20 I C 2.485 178.557 176.117 -0.076 0.000 1.100 20 I CA 1.349 62.531 61.300 -0.197 0.000 1.374 20 I CB -1.297 36.460 38.000 -0.405 0.000 1.057 20 I HN 0.253 nan 8.210 nan 0.000 0.413 21 S N 0.062 115.710 115.700 -0.086 0.000 2.383 21 S HA -0.139 4.326 4.470 -0.008 0.000 0.227 21 S C 2.006 176.561 174.600 -0.075 0.000 1.026 21 S CA 1.609 59.777 58.200 -0.053 0.000 0.981 21 S CB -0.209 62.964 63.200 -0.046 0.000 0.818 21 S HN 0.475 nan 8.310 nan 0.000 0.472 22 T N 3.092 117.596 114.554 -0.084 0.000 2.569 22 T HA -0.022 4.323 4.350 -0.008 0.000 0.263 22 T C 1.774 176.380 174.700 -0.157 0.000 1.074 22 T CA 1.244 63.289 62.100 -0.091 0.000 1.176 22 T CB -0.614 68.257 68.868 0.005 0.000 0.863 22 T HN 0.245 nan 8.240 nan 0.000 0.410 23 L N 0.739 121.799 121.223 -0.272 0.000 2.081 23 L HA -0.187 4.148 4.340 -0.008 0.000 0.212 23 L C 2.873 179.406 176.870 -0.562 0.000 1.080 23 L CA 1.332 55.826 54.840 -0.578 0.000 0.754 23 L CB -1.223 40.172 42.059 -1.107 0.000 0.893 23 L HN 0.346 nan 8.230 nan 0.000 0.433 24 T N -1.630 112.759 114.554 -0.275 0.000 2.720 24 T HA -0.228 4.117 4.350 -0.008 0.000 0.268 24 T C 1.932 176.609 174.700 -0.037 0.000 1.037 24 T CA 2.089 64.189 62.100 0.001 0.000 1.144 24 T CB -0.216 68.707 68.868 0.091 0.000 0.864 24 T HN 0.302 nan 8.240 nan 0.000 0.444 25 T N 1.327 115.838 114.554 -0.072 0.000 2.951 25 T HA 0.057 4.402 4.350 -0.008 0.000 0.268 25 T C 1.757 176.417 174.700 -0.066 0.000 1.073 25 T CA 0.358 62.425 62.100 -0.054 0.000 1.134 25 T CB -0.156 68.678 68.868 -0.056 0.000 0.884 25 T HN 0.145 nan 8.240 nan 0.000 0.479 26 I N 1.604 122.107 120.570 -0.111 0.000 2.500 26 I HA -0.010 4.155 4.170 -0.008 0.000 0.252 26 I C 2.510 178.579 176.117 -0.080 0.000 1.142 26 I CA 1.162 62.401 61.300 -0.101 0.000 1.451 26 I CB -0.960 36.958 38.000 -0.136 0.000 1.093 26 I HN 0.322 nan 8.210 nan 0.000 0.430 27 S N -0.485 115.161 115.700 -0.091 0.000 2.497 27 S HA 0.251 4.716 4.470 -0.008 0.000 0.218 27 S C 1.737 176.359 174.600 0.036 0.000 1.023 27 S CA 0.521 58.715 58.200 -0.011 0.000 0.913 27 S CB 0.587 63.808 63.200 0.034 0.000 0.800 27 S HN 0.470 nan 8.310 nan 0.000 0.505 28 G N 1.489 110.306 108.800 0.027 0.000 2.179 28 G HA2 -0.203 3.752 3.960 -0.008 0.000 0.260 28 G HA3 -0.203 3.752 3.960 -0.008 0.000 0.260 28 G C -0.225 174.721 174.900 0.077 0.000 0.977 28 G CA 0.104 45.228 45.100 0.040 0.000 0.641 28 G HN 0.550 nan 8.290 nan 0.000 0.533 29 N N 0.762 119.544 118.700 0.136 0.000 2.240 29 N HA 0.535 5.270 4.740 -0.008 0.000 0.302 29 N C -2.868 172.781 175.510 0.232 0.000 1.106 29 N CA -1.172 51.976 53.050 0.163 0.000 0.778 29 N CB 3.075 41.672 38.487 0.184 0.000 1.431 29 N HN 0.059 nan 8.380 nan 0.000 0.479 30 P HA 0.276 nan 4.420 nan 0.000 0.276 30 P C -2.604 174.669 177.300 -0.045 0.000 1.261 30 P CA -1.014 62.162 63.100 0.127 0.000 0.800 30 P CB -0.237 31.495 31.700 0.052 0.000 1.066 31 P HA 0.203 nan 4.420 nan 0.000 0.272 31 P C -0.778 176.305 177.300 -0.361 0.000 1.223 31 P CA 0.202 62.845 63.100 -0.762 0.000 0.784 31 P CB 0.668 31.995 31.700 -0.621 0.000 0.923 32 L N 2.358 123.365 121.223 -0.359 0.000 2.305 32 L HA 0.340 4.675 4.340 -0.008 0.000 0.284 32 L C 0.465 177.333 176.870 -0.004 0.000 1.013 32 L CA -1.285 53.478 54.840 -0.129 0.000 0.819 32 L CB 1.498 43.498 42.059 -0.098 0.000 1.227 32 L HN 0.287 nan 8.230 nan 0.000 0.417 33 L N 5.512 126.750 121.223 0.026 0.000 2.416 33 L HA 0.317 4.652 4.340 -0.008 0.000 0.272 33 L C -0.656 176.386 176.870 0.287 0.000 1.161 33 L CA 0.498 55.383 54.840 0.074 0.000 0.845 33 L CB 0.163 42.154 42.059 -0.113 0.000 1.119 33 L HN 0.492 nan 8.230 nan 0.000 0.464 34 Y N 2.901 123.362 120.300 0.268 0.000 2.638 34 Y HA 0.722 5.267 4.550 -0.009 0.000 0.335 34 Y C -1.295 174.782 175.900 0.294 0.000 1.155 34 Y CA -1.402 56.875 58.100 0.295 0.000 1.046 34 Y CB 1.029 39.568 38.460 0.132 0.000 1.303 34 Y HN 0.799 nan 8.280 nan 0.000 0.460 35 N N 0.371 119.084 118.700 0.022 0.000 2.732 35 N HA 0.774 5.509 4.740 -0.008 0.000 0.259 35 N C -1.834 173.682 175.510 0.010 0.000 1.402 35 N CA -0.135 52.814 53.050 -0.168 0.000 0.829 35 N CB 2.248 40.445 38.487 -0.484 0.000 1.495 35 N HN 1.255 nan 8.380 nan 0.000 0.511 36 S N -0.320 115.388 115.700 0.013 0.000 2.542 36 S HA 0.550 5.015 4.470 -0.008 0.000 0.276 36 S C -1.933 172.666 174.600 -0.002 0.000 1.148 36 S CA -0.995 57.221 58.200 0.027 0.000 0.886 36 S CB 0.849 64.120 63.200 0.119 0.000 1.109 36 S HN 0.812 nan 8.310 nan 0.000 0.458 37 L N 2.159 123.372 121.223 -0.018 0.000 2.317 37 L HA 0.845 5.180 4.340 -0.008 0.000 0.281 37 L C -1.093 175.771 176.870 -0.010 0.000 1.024 37 L CA -0.117 54.719 54.840 -0.006 0.000 0.810 37 L CB 1.125 43.224 42.059 0.066 0.000 1.240 37 L HN 1.021 nan 8.230 nan 0.000 0.427 38 C N 2.903 122.058 119.300 -0.242 0.000 2.364 38 C HA 0.715 5.170 4.460 -0.008 0.000 0.324 38 C C -0.009 174.818 174.990 -0.272 0.000 1.234 38 C CA -0.585 58.244 59.018 -0.315 0.000 1.417 38 C CB 1.034 28.316 27.740 -0.764 0.000 2.101 38 C HN 0.871 nan 8.230 nan 0.000 0.466 39 T N 0.863 115.377 114.554 -0.066 0.000 2.770 39 T HA 0.659 5.004 4.350 -0.008 0.000 0.283 39 T C -0.518 174.038 174.700 -0.241 0.000 0.988 39 T CA -0.445 61.580 62.100 -0.125 0.000 0.957 39 T CB 0.793 69.749 68.868 0.146 0.000 0.930 39 T HN 0.372 nan 8.240 nan 0.000 0.443 40 V N 3.801 123.293 119.914 -0.703 0.000 2.509 40 V HA 0.577 4.692 4.120 -0.008 0.000 0.284 40 V C -0.664 175.036 176.094 -0.656 0.000 1.047 40 V CA -0.798 61.157 62.300 -0.576 0.000 0.952 40 V CB 0.587 31.810 31.823 -1.000 0.000 0.988 40 V HN 0.916 nan 8.190 nan 0.000 0.469 41 W N 3.194 124.376 121.300 -0.198 0.000 2.864 41 W HA 0.772 5.432 4.660 0.000 0.000 0.343 41 W C -0.127 176.507 176.519 0.192 0.000 1.109 41 W CA -0.960 56.372 57.345 -0.023 0.000 1.192 41 W CB 1.500 30.984 29.460 0.039 0.000 1.426 41 W HN 0.568 nan 8.180 nan 0.000 0.529 42 K N 0.532 121.172 120.400 0.400 0.000 2.444 42 K HA 0.757 5.072 4.320 -0.008 0.000 0.252 42 K C -2.959 173.517 176.600 -0.207 0.000 0.993 42 K CA -2.204 54.202 56.287 0.198 0.000 0.847 42 K CB 2.006 34.545 32.500 0.066 0.000 1.340 42 K HN -0.033 nan 8.250 nan 0.000 0.446 43 P HA -0.036 nan 4.420 nan 0.000 0.268 43 P C -0.921 176.206 177.300 -0.289 0.000 1.205 43 P CA -0.226 62.433 63.100 -0.735 0.000 0.771 43 P CB 0.376 31.797 31.700 -0.465 0.000 0.858 44 N N 4.863 123.442 118.700 -0.202 0.000 2.411 44 N HA -0.040 4.695 4.740 -0.008 0.000 0.265 44 N C -1.151 174.270 175.510 -0.149 0.000 1.266 44 N CA -1.251 51.694 53.050 -0.174 0.000 0.889 44 N CB 0.233 38.518 38.487 -0.337 0.000 1.069 44 N HN 0.284 nan 8.380 nan 0.000 0.476 45 P HA -0.061 nan 4.420 nan 0.000 0.221 45 P C 0.929 178.180 177.300 -0.082 0.000 1.150 45 P CA 0.826 63.876 63.100 -0.084 0.000 0.800 45 P CB 0.420 32.080 31.700 -0.067 0.000 0.787 46 S N -0.921 114.687 115.700 -0.154 0.000 2.345 46 S HA -0.070 4.395 4.470 -0.008 0.000 0.220 46 S C 0.702 175.294 174.600 -0.012 0.000 1.031 46 S CA 0.818 58.940 58.200 -0.130 0.000 0.996 46 S CB -0.852 62.202 63.200 -0.244 0.000 0.882 46 S HN 0.104 nan 8.310 nan 0.000 0.445 47 Y N 2.084 122.373 120.300 -0.018 0.000 2.397 47 Y HA 0.475 5.025 4.550 0.001 0.000 0.335 47 Y C 0.016 175.898 175.900 -0.030 0.000 1.213 47 Y CA -1.297 56.791 58.100 -0.020 0.000 1.391 47 Y CB -0.018 38.428 38.460 -0.023 0.000 1.293 47 Y HN 0.099 nan 8.280 nan 0.000 0.557 48 D N 0.403 120.887 120.400 0.140 0.000 2.977 48 D HA 0.545 5.180 4.640 -0.008 0.000 0.220 48 D C -1.615 174.710 176.300 0.041 0.000 1.267 48 D CA -0.344 53.694 54.000 0.063 0.000 0.884 48 D CB 2.413 43.235 40.800 0.038 0.000 1.667 48 D HN 0.353 nan 8.370 nan 0.000 0.536 49 V N 1.554 121.483 119.914 0.025 0.000 3.114 49 V HA 0.418 4.533 4.120 -0.008 0.000 0.308 49 V C -1.151 174.949 176.094 0.010 0.000 1.168 49 V CA -0.740 61.568 62.300 0.013 0.000 1.015 49 V CB 2.197 34.024 31.823 0.007 0.000 1.050 49 V HN 0.542 nan 8.190 nan 0.000 0.433 50 E N 3.683 123.888 120.200 0.007 0.000 2.498 50 E HA 0.044 4.389 4.350 -0.008 0.000 0.252 50 E C -0.403 176.202 176.600 0.009 0.000 1.025 50 E CA 0.089 56.493 56.400 0.007 0.000 0.938 50 E CB 0.017 29.720 29.700 0.005 0.000 0.947 50 E HN 0.486 nan 8.360 nan 0.000 0.478 51 N N 3.174 121.879 118.700 0.010 0.000 3.127 51 N HA 0.034 4.769 4.740 -0.008 0.000 0.317 51 N C -0.907 174.611 175.510 0.013 0.000 1.242 51 N CA 0.258 53.316 53.050 0.013 0.000 1.203 51 N CB 0.319 38.813 38.487 0.013 0.000 1.462 51 N HN 0.179 nan 8.380 nan 0.000 0.546 52 V N 1.219 121.140 119.914 0.012 0.000 2.891 52 V HA 0.299 4.414 4.120 -0.008 0.000 0.304 52 V C -0.831 175.269 176.094 0.011 0.000 1.171 52 V CA -0.979 61.328 62.300 0.011 0.000 0.943 52 V CB 2.097 33.925 31.823 0.008 0.000 1.037 52 V HN 0.485 nan 8.190 nan 0.000 0.427 53 N N 3.239 121.946 118.700 0.012 0.000 2.443 53 N HA 0.230 4.965 4.740 -0.008 0.000 0.294 53 N C 1.212 176.727 175.510 0.008 0.000 1.289 53 N CA 0.108 53.164 53.050 0.011 0.000 0.966 53 N CB 0.038 38.533 38.487 0.013 0.000 1.122 53 N HN 0.691 nan 8.380 nan 0.000 0.569 54 S N -2.363 113.341 115.700 0.007 0.000 2.520 54 S HA -0.073 4.392 4.470 -0.008 0.000 0.249 54 S C 0.251 174.854 174.600 0.005 0.000 0.983 54 S CA 0.514 58.716 58.200 0.005 0.000 0.958 54 S CB -0.528 62.674 63.200 0.004 0.000 0.750 54 S HN 0.518 nan 8.310 nan 0.000 0.527 55 R N 0.067 120.571 120.500 0.006 0.000 2.905 55 R HA 0.509 4.844 4.340 -0.008 0.000 0.260 55 R C -0.725 175.579 176.300 0.006 0.000 1.086 55 R CA -0.737 55.366 56.100 0.006 0.000 0.978 55 R CB 0.243 30.547 30.300 0.006 0.000 1.215 55 R HN 0.023 nan 8.270 nan 0.000 0.480 56 N N 0.464 119.167 118.700 0.006 0.000 2.441 56 N HA 0.027 4.762 4.740 -0.008 0.000 0.225 56 N C -0.864 174.650 175.510 0.008 0.000 1.208 56 N CA 0.121 53.175 53.050 0.006 0.000 0.847 56 N CB 0.099 38.589 38.487 0.005 0.000 1.121 56 N HN 0.227 nan 8.380 nan 0.000 0.479 57 Q N 0.864 120.669 119.800 0.009 0.000 2.267 57 Q HA 0.258 4.593 4.340 -0.008 0.000 0.255 57 Q C 0.102 176.109 176.000 0.012 0.000 0.923 57 Q CA -0.652 55.157 55.803 0.010 0.000 0.925 57 Q CB 1.352 30.097 28.738 0.011 0.000 1.195 57 Q HN 0.411 nan 8.270 nan 0.000 0.417 58 L N -0.250 120.980 121.223 0.012 0.000 2.461 58 L HA 0.461 4.796 4.340 -0.008 0.000 0.272 58 L C -0.703 176.178 176.870 0.017 0.000 1.197 58 L CA -0.632 54.217 54.840 0.014 0.000 0.836 58 L CB 0.533 42.600 42.059 0.013 0.000 1.105 58 L HN 0.276 nan 8.230 nan 0.000 0.477 59 V N 2.752 122.678 119.914 0.020 0.000 2.445 59 V HA 0.277 4.392 4.120 -0.008 0.000 0.283 59 V C -0.175 175.936 176.094 0.029 0.000 1.014 59 V CA -0.382 61.934 62.300 0.026 0.000 0.852 59 V CB 1.182 33.022 31.823 0.029 0.000 1.021 59 V HN 0.885 nan 8.190 nan 0.000 0.435 60 E N 6.665 126.883 120.200 0.031 0.000 2.290 60 E HA 0.319 4.664 4.350 -0.008 0.000 0.277 60 E C -2.088 174.538 176.600 0.043 0.000 1.035 60 E CA -1.597 54.822 56.400 0.031 0.000 0.873 60 E CB 1.083 30.800 29.700 0.028 0.000 1.029 60 E HN 0.487 nan 8.360 nan 0.000 0.419 61 P HA 0.013 nan 4.420 nan 0.000 0.264 61 P C -0.957 176.387 177.300 0.073 0.000 1.193 61 P CA 0.062 63.191 63.100 0.049 0.000 0.763 61 P CB 0.715 32.424 31.700 0.014 0.000 0.810 62 N N 2.087 120.863 118.700 0.126 0.000 2.357 62 N HA 0.307 5.042 4.740 -0.008 0.000 0.284 62 N C -0.497 175.157 175.510 0.240 0.000 1.236 62 N CA -0.824 52.312 53.050 0.143 0.000 0.774 62 N CB 2.197 40.753 38.487 0.115 0.000 1.534 62 N HN 0.215 nan 8.380 nan 0.000 0.478 63 R N 0.748 121.371 120.500 0.205 0.000 2.560 63 R HA 0.506 4.841 4.340 -0.008 0.000 0.270 63 R C -0.083 176.324 176.300 0.178 0.000 1.074 63 R CA -0.330 55.925 56.100 0.258 0.000 1.140 63 R CB 0.943 31.356 30.300 0.188 0.000 1.073 63 R HN 0.477 nan 8.270 nan 0.000 0.527 64 I N 1.264 121.915 120.570 0.136 0.000 2.441 64 I HA 0.276 4.441 4.170 -0.008 0.000 0.295 64 I C -0.221 175.926 176.117 0.052 0.000 0.994 64 I CA -0.713 60.558 61.300 -0.048 0.000 1.144 64 I CB 1.926 39.696 38.000 -0.383 0.000 1.314 64 I HN 0.370 nan 8.210 nan 0.000 0.445 65 K N 5.825 126.236 120.400 0.019 0.000 2.323 65 K HA 0.551 4.866 4.320 -0.008 0.000 0.259 65 K C -1.666 174.950 176.600 0.028 0.000 0.947 65 K CA -0.637 55.680 56.287 0.049 0.000 0.819 65 K CB 1.270 33.800 32.500 0.049 0.000 1.109 65 K HN 0.327 nan 8.250 nan 0.000 0.429 66 L N 2.706 123.965 121.223 0.060 0.000 2.296 66 L HA 0.459 4.794 4.340 -0.008 0.000 0.286 66 L C -0.542 176.484 176.870 0.260 0.000 1.023 66 L CA 0.153 55.014 54.840 0.035 0.000 0.812 66 L CB 1.493 43.377 42.059 -0.291 0.000 1.223 66 L HN 0.629 nan 8.230 nan 0.000 0.421 67 S N 3.985 119.926 115.700 0.402 0.000 2.570 67 S HA 0.950 5.415 4.470 -0.008 0.000 0.286 67 S C -1.133 173.631 174.600 0.274 0.000 1.099 67 S CA -0.595 57.812 58.200 0.345 0.000 0.913 67 S CB 1.314 64.599 63.200 0.142 0.000 1.085 67 S HN 0.681 nan 8.310 nan 0.000 0.480 68 K N 1.399 121.833 120.400 0.057 0.000 2.735 68 K HA 0.395 4.710 4.320 -0.008 0.000 0.295 68 K C -1.394 175.109 176.600 -0.162 0.000 1.052 68 K CA -0.967 55.211 56.287 -0.181 0.000 0.853 68 K CB 0.621 32.743 32.500 -0.631 0.000 1.535 68 K HN 0.520 nan 8.250 nan 0.000 0.383 69 E N 1.239 121.326 120.200 -0.187 0.000 2.280 69 E HA 0.461 4.806 4.350 -0.008 0.000 0.261 69 E C -1.001 175.446 176.600 -0.254 0.000 1.088 69 E CA -0.734 55.560 56.400 -0.177 0.000 0.915 69 E CB 1.678 31.295 29.700 -0.138 0.000 1.141 69 E HN 0.331 nan 8.360 nan 0.000 0.433 70 V N 1.907 121.645 119.914 -0.294 0.000 2.709 70 V HA 0.332 4.447 4.120 -0.008 0.000 0.308 70 V C -2.378 173.447 176.094 -0.448 0.000 1.062 70 V CA -1.939 60.160 62.300 -0.334 0.000 0.901 70 V CB 2.002 33.691 31.823 -0.224 0.000 1.003 70 V HN 0.700 nan 8.190 nan 0.000 0.425 71 P HA 0.083 nan 4.420 nan 0.000 0.265 71 P C 0.506 177.614 177.300 -0.319 0.000 1.193 71 P CA 0.153 62.989 63.100 -0.440 0.000 0.765 71 P CB 0.540 31.880 31.700 -0.599 0.000 0.823 72 F N 1.635 121.511 119.950 -0.123 0.000 2.307 72 F HA -0.197 4.326 4.527 -0.007 0.000 0.301 72 F C 2.550 178.338 175.800 -0.020 0.000 1.076 72 F CA 2.015 59.977 58.000 -0.062 0.000 1.383 72 F CB -0.788 38.184 39.000 -0.046 0.000 1.055 72 F HN 0.314 nan 8.300 nan 0.000 0.526 73 S N -1.368 114.424 115.700 0.154 0.000 2.423 73 S HA -0.225 4.240 4.470 -0.008 0.000 0.231 73 S C 1.572 176.330 174.600 0.263 0.000 1.014 73 S CA 0.812 59.117 58.200 0.175 0.000 0.965 73 S CB -0.970 62.325 63.200 0.158 0.000 0.785 73 S HN 0.328 nan 8.310 nan 0.000 0.495 74 Y N 2.346 122.639 120.300 -0.012 0.000 2.619 74 Y HA 0.327 4.872 4.550 -0.009 0.000 0.308 74 Y C 0.655 176.524 175.900 -0.052 0.000 1.192 74 Y CA -0.918 57.159 58.100 -0.039 0.000 1.319 74 Y CB -0.856 37.568 38.460 -0.060 0.000 1.030 74 Y HN 0.393 nan 8.280 nan 0.000 0.517 75 L N -3.081 118.214 121.223 0.120 0.000 2.567 75 L HA 0.555 4.890 4.340 -0.008 0.000 0.294 75 L C -0.712 176.179 176.870 0.034 0.000 1.365 75 L CA -0.755 54.099 54.840 0.024 0.000 0.669 75 L CB -0.295 41.737 42.059 -0.045 0.000 0.989 75 L HN -0.055 nan 8.230 nan 0.000 0.519 161 C N 3.420 122.774 119.300 0.089 0.000 2.649 161 C HA 0.843 5.298 4.460 -0.008 0.000 0.377 161 C C 1.096 176.164 174.990 0.131 0.000 1.321 161 C CA -0.343 58.771 59.018 0.159 0.000 2.368 161 C CB -0.278 27.591 27.740 0.215 0.000 2.597 161 C HN 0.824 nan 8.230 nan 0.000 0.678 162 S N 2.245 118.027 115.700 0.137 0.000 2.652 162 S HA 0.511 4.976 4.470 -0.008 0.000 0.270 162 S C -2.453 172.084 174.600 -0.106 0.000 1.243 162 S CA -0.374 57.781 58.200 -0.075 0.000 0.999 162 S CB 0.414 63.434 63.200 -0.299 0.000 0.973 162 S HN 0.734 nan 8.310 nan 0.000 0.544 163 P HA 0.275 nan 4.420 nan 0.000 0.271 163 P C -1.213 175.961 177.300 -0.210 0.000 1.218 163 P CA -0.045 63.004 63.100 -0.086 0.000 0.780 163 P CB 0.338 31.985 31.700 -0.089 0.000 0.901 164 W N 0.008 121.293 121.300 -0.025 0.000 3.083 164 W HA 0.470 5.126 4.660 -0.007 0.000 0.333 164 W C -0.367 176.134 176.519 -0.030 0.000 1.217 164 W CA -0.435 56.895 57.345 -0.025 0.000 1.170 164 W CB 1.324 30.764 29.460 -0.034 0.000 1.437 164 W HN 0.056 nan 8.180 nan 0.000 0.557 165 S N 2.694 118.559 115.700 0.275 0.000 2.429 165 S HA 0.605 5.070 4.470 -0.008 0.000 0.302 165 S C -1.176 173.495 174.600 0.118 0.000 1.115 165 S CA -0.577 57.709 58.200 0.143 0.000 1.095 165 S CB 0.168 63.431 63.200 0.104 0.000 0.987 165 S HN 0.521 nan 8.310 nan 0.000 0.474 166 L N 5.429 126.678 121.223 0.044 0.000 2.272 166 L HA 0.580 4.915 4.340 -0.008 0.000 0.289 166 L C -0.645 176.213 176.870 -0.021 0.000 1.032 166 L CA -0.230 54.593 54.840 -0.028 0.000 0.810 166 L CB 1.053 43.057 42.059 -0.091 0.000 1.205 166 L HN 0.744 nan 8.230 nan 0.000 0.422 167 Q N 5.401 125.190 119.800 -0.017 0.000 2.394 167 Q HA 0.644 4.979 4.340 -0.008 0.000 0.273 167 Q C -1.454 174.543 176.000 -0.005 0.000 1.089 167 Q CA -0.660 55.142 55.803 -0.001 0.000 0.812 167 Q CB 3.310 32.064 28.738 0.027 0.000 1.353 167 Q HN 0.614 nan 8.270 nan 0.000 0.438 168 I N 1.575 122.148 120.570 0.005 0.000 2.500 168 I HA 0.292 4.457 4.170 -0.008 0.000 0.286 168 I C -0.513 175.623 176.117 0.031 0.000 1.063 168 I CA -0.554 60.755 61.300 0.016 0.000 1.062 168 I CB 1.889 39.891 38.000 0.003 0.000 1.223 168 I HN 0.567 nan 8.210 nan 0.000 0.435 169 S N 3.266 118.992 115.700 0.044 0.000 2.638 169 S HA 0.645 5.110 4.470 -0.008 0.000 0.298 169 S C -0.844 173.783 174.600 0.045 0.000 1.111 169 S CA -0.867 57.360 58.200 0.045 0.000 1.027 169 S CB 2.342 65.573 63.200 0.051 0.000 1.064 169 S HN 0.407 nan 8.310 nan 0.000 0.525 170 D N 0.715 121.140 120.400 0.041 0.000 2.268 170 D HA 0.360 4.995 4.640 -0.008 0.000 0.249 170 D C 0.010 176.331 176.300 0.036 0.000 1.008 170 D CA -0.672 53.350 54.000 0.038 0.000 0.939 170 D CB 1.264 42.085 40.800 0.035 0.000 1.170 170 D HN 0.672 nan 8.370 nan 0.000 0.468 171 I N 1.258 121.846 120.570 0.031 0.000 2.692 171 I HA 0.092 4.257 4.170 -0.008 0.000 0.284 171 I C -2.133 174.000 176.117 0.028 0.000 1.159 171 I CA -1.411 59.905 61.300 0.025 0.000 1.423 171 I CB 0.826 38.837 38.000 0.019 0.000 1.380 171 I HN 0.038 nan 8.210 nan 0.000 0.580 172 P HA -0.032 nan 4.420 nan 0.000 0.267 172 P C -0.832 176.486 177.300 0.031 0.000 1.195 172 P CA -0.067 63.055 63.100 0.036 0.000 0.773 172 P CB 0.371 32.094 31.700 0.038 0.000 0.837 173 A N 2.429 125.269 122.820 0.034 0.000 2.583 173 A HA 0.349 4.664 4.320 -0.008 0.000 0.231 173 A C 0.576 178.175 177.584 0.025 0.000 1.065 173 A CA 0.536 52.591 52.037 0.029 0.000 0.760 173 A CB -0.525 18.494 19.000 0.032 0.000 1.001 173 A HN 0.595 nan 8.150 nan 0.000 0.509 174 A N 0.693 123.525 122.820 0.021 0.000 2.316 174 A HA 0.754 5.069 4.320 -0.008 0.000 0.284 174 A C 0.580 178.174 177.584 0.017 0.000 1.115 174 A CA 0.300 52.347 52.037 0.017 0.000 0.812 174 A CB 0.461 19.469 19.000 0.014 0.000 1.064 174 A HN 2.572 nan 8.150 nan 0.000 0.489 175 G N 1.314 110.123 108.800 0.015 0.000 2.384 175 G HA2 0.412 4.367 3.960 -0.008 0.000 0.300 175 G HA3 0.412 4.367 3.960 -0.008 0.000 0.300 175 G C -1.534 173.374 174.900 0.013 0.000 1.582 175 G CA -0.864 44.245 45.100 0.015 0.000 0.875 175 G HN 1.006 nan 8.290 nan 0.000 0.628 176 N N -0.262 118.445 118.700 0.011 0.000 2.362 176 N HA 0.532 5.267 4.740 -0.008 0.000 0.299 176 N C 0.302 175.819 175.510 0.011 0.000 1.170 176 N CA -0.516 52.540 53.050 0.010 0.000 0.825 176 N CB 2.070 40.561 38.487 0.008 0.000 1.299 176 N HN 1.038 nan 8.380 nan 0.000 0.502 177 N N -0.236 118.470 118.700 0.010 0.000 2.783 177 N HA -0.204 4.531 4.740 -0.008 0.000 0.247 177 N C -1.398 174.120 175.510 0.013 0.000 1.089 177 N CA 0.481 53.538 53.050 0.011 0.000 0.690 177 N CB -0.860 37.632 38.487 0.009 0.000 0.991 177 N HN 0.561 nan 8.380 nan 0.000 0.552 178 R N 0.092 120.602 120.500 0.016 0.000 2.265 178 R HA 0.331 4.666 4.340 -0.008 0.000 0.319 178 R C 1.269 177.582 176.300 0.022 0.000 1.006 178 R CA 0.172 56.284 56.100 0.021 0.000 0.880 178 R CB 0.893 31.208 30.300 0.025 0.000 1.077 178 R HN 0.495 nan 8.270 nan 0.000 0.454 179 S N 1.280 116.993 115.700 0.021 0.000 2.439 179 S HA 0.015 4.480 4.470 -0.008 0.000 0.224 179 S C 0.927 175.544 174.600 0.027 0.000 1.029 179 S CA 0.062 58.273 58.200 0.018 0.000 0.946 179 S CB 0.094 63.299 63.200 0.009 0.000 0.797 179 S HN 0.441 nan 8.310 nan 0.000 0.504 180 V N -1.124 118.811 119.914 0.036 0.000 3.012 180 V HA 0.734 4.849 4.120 -0.008 0.000 0.307 180 V C -0.435 175.700 176.094 0.069 0.000 1.166 180 V CA -0.862 61.470 62.300 0.053 0.000 0.974 180 V CB 1.496 33.343 31.823 0.041 0.000 1.040 180 V HN 0.176 nan 8.190 nan 0.000 0.428 181 S N 4.616 120.377 115.700 0.102 0.000 2.516 181 S HA 0.501 4.966 4.470 -0.008 0.000 0.282 181 S C -0.292 174.369 174.600 0.101 0.000 1.286 181 S CA -0.281 57.985 58.200 0.111 0.000 1.066 181 S CB -0.097 63.207 63.200 0.172 0.000 0.884 181 S HN 1.034 nan 8.310 nan 0.000 0.491 182 M N 5.482 125.129 119.600 0.078 0.000 2.046 182 M HA 0.344 4.819 4.480 -0.008 0.000 0.309 182 M C -0.843 175.496 176.300 0.066 0.000 0.935 182 M CA -0.365 54.978 55.300 0.071 0.000 0.915 182 M CB 1.043 33.677 32.600 0.056 0.000 1.474 182 M HN 0.822 nan 8.290 nan 0.000 0.415 183 Q N 2.937 122.781 119.800 0.073 0.000 2.333 183 Q HA 0.466 4.801 4.340 -0.008 0.000 0.267 183 Q C -1.218 174.816 176.000 0.056 0.000 1.012 183 Q CA -0.580 55.261 55.803 0.063 0.000 0.824 183 Q CB 2.065 30.845 28.738 0.069 0.000 1.290 183 Q HN 0.623 nan 8.270 nan 0.000 0.449 184 T N 4.528 119.111 114.554 0.048 0.000 2.856 184 T HA 0.472 4.817 4.350 -0.008 0.000 0.292 184 T C -0.236 174.489 174.700 0.042 0.000 0.980 184 T CA -0.075 62.051 62.100 0.043 0.000 1.091 184 T CB 0.243 69.134 68.868 0.038 0.000 0.936 184 T HN 0.453 nan 8.240 nan 0.000 0.503 185 I N 2.317 122.911 120.570 0.040 0.000 2.478 185 I HA 0.512 4.677 4.170 -0.008 0.000 0.287 185 I C -0.126 176.009 176.117 0.030 0.000 1.042 185 I CA -1.130 60.191 61.300 0.036 0.000 1.067 185 I CB 1.725 39.747 38.000 0.037 0.000 1.233 185 I HN 0.617 nan 8.210 nan 0.000 0.431 186 A N 6.011 128.845 122.820 0.024 0.000 2.260 186 A HA 0.648 4.963 4.320 -0.008 0.000 0.308 186 A C -0.418 177.172 177.584 0.010 0.000 1.254 186 A CA -0.287 51.760 52.037 0.016 0.000 0.874 186 A CB 0.822 19.829 19.000 0.012 0.000 1.153 186 A HN 0.802 nan 8.150 nan 0.000 0.527 187 E N 1.620 121.827 120.200 0.011 0.000 2.343 187 E HA 0.706 5.051 4.350 -0.008 0.000 0.270 187 E C -1.087 175.516 176.600 0.005 0.000 0.895 187 E CA -0.469 55.936 56.400 0.009 0.000 0.767 187 E CB 2.158 31.871 29.700 0.022 0.000 1.248 187 E HN 0.557 nan 8.360 nan 0.000 0.440 188 T N 2.310 116.865 114.554 0.001 0.000 2.853 188 T HA 0.471 4.816 4.350 -0.008 0.000 0.311 188 T C -1.599 173.107 174.700 0.010 0.000 1.307 188 T CA -0.702 61.399 62.100 0.000 0.000 1.019 188 T CB 0.969 69.828 68.868 -0.014 0.000 1.264 188 T HN 0.368 nan 8.240 nan 0.000 0.497 189 I N 3.657 124.237 120.570 0.015 0.000 2.404 189 I HA 0.460 4.625 4.170 -0.008 0.000 0.293 189 I C 0.006 176.143 176.117 0.033 0.000 0.992 189 I CA -0.900 60.419 61.300 0.032 0.000 1.149 189 I CB 1.468 39.485 38.000 0.028 0.000 1.315 189 I HN 0.644 nan 8.210 nan 0.000 0.446 190 I N 6.369 126.979 120.570 0.066 0.000 2.325 190 I HA 0.193 4.358 4.170 -0.008 0.000 0.291 190 I C 1.085 177.249 176.117 0.078 0.000 1.019 190 I CA -0.131 61.212 61.300 0.071 0.000 1.302 190 I CB 1.347 39.417 38.000 0.117 0.000 1.401 190 I HN 0.506 nan 8.210 nan 0.000 0.485 191 L N 4.707 125.958 121.223 0.046 0.000 2.286 191 L HA 0.150 4.485 4.340 -0.008 0.000 0.203 191 L C 0.765 177.656 176.870 0.035 0.000 1.068 191 L CA 0.456 55.314 54.840 0.031 0.000 0.811 191 L CB 0.089 42.158 42.059 0.015 0.000 0.989 191 L HN 0.821 nan 8.230 nan 0.000 0.467 192 S N -1.670 114.054 115.700 0.040 0.000 2.683 192 S HA 0.594 5.059 4.470 -0.008 0.000 0.269 192 S C -0.813 173.808 174.600 0.035 0.000 1.165 192 S CA -0.278 57.946 58.200 0.040 0.000 0.840 192 S CB 1.734 64.948 63.200 0.023 0.000 1.169 192 S HN 0.116 nan 8.310 nan 0.000 0.490 193 S N -0.292 115.427 115.700 0.031 0.000 2.625 193 S HA 0.989 5.454 4.470 -0.008 0.000 0.271 193 S C -0.658 173.953 174.600 0.018 0.000 1.161 193 S CA -0.423 57.790 58.200 0.021 0.000 0.820 193 S CB 0.923 64.136 63.200 0.023 0.000 1.137 193 S HN 2.417 nan 8.310 nan 0.000 0.470 194 A N -0.393 122.434 122.820 0.012 0.000 2.564 194 A HA 1.016 5.331 4.320 -0.008 0.000 0.291 194 A C 0.261 177.850 177.584 0.008 0.000 1.102 194 A CA -0.010 52.034 52.037 0.011 0.000 0.660 194 A CB 0.391 19.396 19.000 0.009 0.000 1.283 194 A HN 2.867 nan 8.150 nan 0.000 0.430 195 G N -0.047 108.758 108.800 0.009 0.000 2.500 195 G HA2 -0.026 3.929 3.960 -0.008 0.000 0.209 195 G HA3 -0.026 3.929 3.960 -0.008 0.000 0.209 195 G C 0.503 175.408 174.900 0.010 0.000 1.283 195 G CA 0.261 45.365 45.100 0.008 0.000 0.960 195 G HN 0.877 nan 8.290 nan 0.000 0.528 196 K N 0.335 120.741 120.400 0.009 0.000 1.968 196 K HA -0.079 4.237 4.320 -0.008 0.000 0.222 196 K C 0.775 177.383 176.600 0.014 0.000 1.043 196 K CA 1.527 57.821 56.287 0.012 0.000 0.991 196 K CB -0.416 32.092 32.500 0.012 0.000 0.744 196 K HN 0.483 nan 8.250 nan 0.000 0.445 197 N N 1.824 120.532 118.700 0.014 0.000 2.719 197 N HA 0.022 4.757 4.740 -0.008 0.000 0.243 197 N C 0.168 175.685 175.510 0.012 0.000 1.104 197 N CA 0.070 53.129 53.050 0.016 0.000 0.981 197 N CB 1.145 39.644 38.487 0.020 0.000 1.290 197 N HN 0.220 nan 8.380 nan 0.000 0.513 198 S N -0.973 114.736 115.700 0.016 0.000 2.556 198 S HA -0.009 4.456 4.470 -0.008 0.000 0.216 198 S C 0.872 175.485 174.600 0.022 0.000 0.970 198 S CA -0.638 57.571 58.200 0.015 0.000 0.912 198 S CB -0.086 63.126 63.200 0.020 0.000 0.790 198 S HN 0.401 nan 8.310 nan 0.000 0.504 199 S N 0.887 116.603 115.700 0.027 0.000 2.572 199 S HA 0.281 4.746 4.470 -0.008 0.000 0.279 199 S C 1.155 175.758 174.600 0.005 0.000 1.341 199 S CA -0.245 57.979 58.200 0.041 0.000 1.043 199 S CB 1.243 64.473 63.200 0.050 0.000 0.887 199 S HN 0.313 nan 8.310 nan 0.000 0.516 200 V N 2.951 122.868 119.914 0.005 0.000 2.546 200 V HA -0.155 3.960 4.120 -0.008 0.000 0.254 200 V C 2.505 178.460 176.094 -0.233 0.000 1.076 200 V CA 2.650 64.859 62.300 -0.151 0.000 1.087 200 V CB -0.871 30.798 31.823 -0.257 0.000 0.674 200 V HN 1.086 nan 8.190 nan 0.000 0.470 201 S N -0.763 114.916 115.700 -0.035 0.000 2.368 201 S HA -0.158 4.307 4.470 -0.008 0.000 0.224 201 S C 2.148 176.765 174.600 0.029 0.000 1.029 201 S CA 1.898 60.157 58.200 0.098 0.000 0.988 201 S CB -0.279 63.053 63.200 0.220 0.000 0.838 201 S HN 0.798 nan 8.310 nan 0.000 0.462 202 S N 1.960 117.666 115.700 0.011 0.000 2.356 202 S HA 0.005 4.470 4.470 -0.008 0.000 0.223 202 S C 1.823 176.405 174.600 -0.029 0.000 1.032 202 S CA 1.348 59.557 58.200 0.014 0.000 1.005 202 S CB -0.603 62.605 63.200 0.014 0.000 0.867 202 S HN 0.465 nan 8.310 nan 0.000 0.449 203 L N 0.742 121.914 121.223 -0.086 0.000 2.079 203 L HA -0.137 4.198 4.340 -0.008 0.000 0.210 203 L C 2.561 179.326 176.870 -0.176 0.000 1.081 203 L CA 0.880 55.647 54.840 -0.121 0.000 0.752 203 L CB -0.595 41.375 42.059 -0.148 0.000 0.896 203 L HN 0.311 nan 8.230 nan 0.000 0.433 204 M N -0.524 118.892 119.600 -0.306 0.000 2.200 204 M HA -0.139 4.336 4.480 -0.008 0.000 0.265 204 M C 1.918 178.199 176.300 -0.033 0.000 1.066 204 M CA 1.574 56.653 55.300 -0.370 0.000 1.127 204 M CB -1.377 30.637 32.600 -0.977 0.000 1.379 204 M HN 0.342 nan 8.290 nan 0.000 0.420 205 N N -0.059 118.666 118.700 0.042 0.000 2.142 205 N HA -0.101 4.634 4.740 -0.008 0.000 0.186 205 N C 1.786 177.378 175.510 0.137 0.000 1.023 205 N CA 1.067 54.204 53.050 0.146 0.000 0.852 205 N CB -0.302 38.267 38.487 0.137 0.000 0.998 205 N HN 0.437 nan 8.380 nan 0.000 0.424 206 G N 0.704 109.543 108.800 0.065 0.000 2.479 206 G HA2 -0.171 3.784 3.960 -0.008 0.000 0.220 206 G HA3 -0.171 3.784 3.960 -0.008 0.000 0.220 206 G C 1.222 176.155 174.900 0.055 0.000 1.115 206 G CA 0.555 45.685 45.100 0.050 0.000 0.757 206 G HN 0.107 nan 8.290 nan 0.000 0.560 207 L N -0.034 121.229 121.223 0.067 0.000 2.567 207 L HA 0.362 4.697 4.340 -0.008 0.000 0.225 207 L C 1.934 178.943 176.870 0.230 0.000 1.119 207 L CA 0.784 55.683 54.840 0.098 0.000 0.871 207 L CB 0.067 42.139 42.059 0.022 0.000 1.036 207 L HN 0.367 nan 8.230 nan 0.000 0.459 208 G N -2.151 106.805 108.800 0.260 0.000 2.131 208 G HA2 -0.279 3.676 3.960 -0.008 0.000 0.201 208 G HA3 -0.279 3.676 3.960 -0.008 0.000 0.201 208 G C -0.160 174.879 174.900 0.232 0.000 1.000 208 G CA -0.412 44.868 45.100 0.301 0.000 0.680 208 G HN 0.171 nan 8.290 nan 0.000 0.514 209 Y N -0.919 119.463 120.300 0.137 0.000 2.562 209 Y HA 0.700 5.241 4.550 -0.015 0.000 0.343 209 Y C 0.556 176.604 175.900 0.248 0.000 1.025 209 Y CA -0.626 57.572 58.100 0.163 0.000 1.082 209 Y CB 2.364 40.905 38.460 0.135 0.000 1.264 209 Y HN 0.591 nan 8.280 nan 0.000 0.478 210 V N -0.601 119.565 119.914 0.420 0.000 2.962 210 V HA 0.522 4.637 4.120 -0.008 0.000 0.313 210 V C -0.815 175.487 176.094 0.347 0.000 1.099 210 V CA -1.465 61.070 62.300 0.391 0.000 0.971 210 V CB 1.795 33.705 31.823 0.144 0.000 1.028 210 V HN 0.652 nan 8.190 nan 0.000 0.430 211 F N 1.774 121.656 119.950 -0.113 0.000 2.572 211 F HA 0.342 4.862 4.527 -0.010 0.000 0.370 211 F C 1.118 176.695 175.800 -0.371 0.000 1.103 211 F CA 0.945 58.447 58.000 -0.830 0.000 1.286 211 F CB 1.048 39.501 39.000 -0.912 0.000 1.105 211 F HN 0.982 nan 8.300 nan 0.000 0.583 212 E N 5.097 124.578 120.200 -1.199 0.000 2.476 212 E HA 0.188 4.533 4.350 -0.008 0.000 0.193 212 E C -0.727 175.459 176.600 -0.690 0.000 0.966 212 E CA 0.136 56.189 56.400 -0.579 0.000 1.114 212 E CB 0.407 30.005 29.700 -0.171 0.000 1.151 212 E HN 0.523 nan 8.360 nan 0.000 0.487 213 F N 0.081 119.360 119.950 -1.117 0.000 2.745 213 F HA 0.501 5.024 4.527 -0.007 0.000 0.316 213 F C -1.501 174.013 175.800 -0.476 0.000 1.155 213 F CA -1.017 56.605 58.000 -0.630 0.000 0.937 213 F CB 1.011 39.882 39.000 -0.215 0.000 1.361 213 F HN -0.007 nan 8.300 nan 0.000 0.472 214 Q N 1.235 121.061 119.800 0.043 0.000 2.482 214 Q HA 0.618 4.953 4.340 -0.008 0.000 0.286 214 Q C -2.313 173.887 176.000 0.334 0.000 1.007 214 Q CA -0.908 54.927 55.803 0.053 0.000 0.801 214 Q CB 3.239 32.109 28.738 0.220 0.000 1.455 214 Q HN 1.071 nan 8.270 nan 0.000 0.398 215 Y N -0.390 119.989 120.300 0.131 0.000 2.581 215 Y HA 0.755 5.300 4.550 -0.008 0.000 0.337 215 Y C -2.141 173.868 175.900 0.183 0.000 1.108 215 Y CA -1.355 56.858 58.100 0.187 0.000 1.033 215 Y CB 1.467 40.050 38.460 0.204 0.000 1.318 215 Y HN 0.661 nan 8.280 nan 0.000 0.459 216 L N 2.737 124.161 121.223 0.335 0.000 2.317 216 L HA 0.784 5.119 4.340 -0.008 0.000 0.281 216 L C -0.395 176.711 176.870 0.393 0.000 1.024 216 L CA -0.038 54.955 54.840 0.256 0.000 0.810 216 L CB 1.915 44.106 42.059 0.219 0.000 1.240 216 L HN 0.950 nan 8.230 nan 0.000 0.427 217 T N 5.728 120.445 114.554 0.272 0.000 2.841 217 T HA 0.670 5.015 4.350 -0.008 0.000 0.285 217 T C -0.747 174.043 174.700 0.149 0.000 0.991 217 T CA -0.413 61.861 62.100 0.289 0.000 0.966 217 T CB 0.364 69.416 68.868 0.307 0.000 0.962 217 T HN 0.491 nan 8.240 nan 0.000 0.438 218 I N 3.970 124.673 120.570 0.223 0.000 2.465 218 I HA 0.778 4.943 4.170 -0.008 0.000 0.291 218 I C 0.694 176.822 176.117 0.018 0.000 1.014 218 I CA -0.668 60.696 61.300 0.106 0.000 1.093 218 I CB 2.056 40.252 38.000 0.327 0.000 1.267 218 I HN 0.947 nan 8.210 nan 0.000 0.431 219 G N 4.293 112.915 108.800 -0.297 0.000 2.489 219 G HA2 0.593 4.548 3.960 -0.008 0.000 0.305 219 G HA3 0.593 4.548 3.960 -0.008 0.000 0.305 219 G C -1.552 173.292 174.900 -0.094 0.000 1.311 219 G CA -0.474 44.563 45.100 -0.106 0.000 0.813 219 G HN 0.565 nan 8.290 nan 0.000 0.480 220 V N -1.732 118.286 119.914 0.173 0.000 2.769 220 V HA 0.932 5.047 4.120 -0.008 0.000 0.312 220 V C -0.466 175.723 176.094 0.157 0.000 1.061 220 V CA -0.952 61.433 62.300 0.142 0.000 0.931 220 V CB 1.422 33.228 31.823 -0.027 0.000 1.010 220 V HN 1.157 nan 8.190 nan 0.000 0.433 221 K N 2.391 122.757 120.400 -0.057 0.000 2.340 221 K HA 0.794 5.109 4.320 -0.008 0.000 0.244 221 K C -1.860 174.398 176.600 -0.570 0.000 0.973 221 K CA -0.667 55.482 56.287 -0.230 0.000 0.828 221 K CB 2.525 34.802 32.500 -0.372 0.000 1.226 221 K HN 0.532 nan 8.250 nan 0.000 0.437 222 F N 0.774 120.549 119.950 -0.292 0.000 2.540 222 F HA 0.438 4.960 4.527 -0.008 0.000 0.317 222 F C -0.857 174.733 175.800 -0.349 0.000 1.104 222 F CA -0.930 56.916 58.000 -0.258 0.000 0.913 222 F CB 1.505 40.432 39.000 -0.122 0.000 1.170 222 F HN 0.348 nan 8.300 nan 0.000 0.450 223 F N 3.769 123.799 119.950 0.134 0.000 2.410 223 F HA 0.623 5.144 4.527 -0.009 0.000 0.349 223 F C 0.145 175.968 175.800 0.038 0.000 1.117 223 F CA -0.542 57.482 58.000 0.039 0.000 1.104 223 F CB 1.117 40.121 39.000 0.008 0.000 1.122 223 F HN 0.278 nan 8.300 nan 0.000 0.483 224 M N 1.774 121.481 119.600 0.178 0.000 2.775 224 M HA 0.404 4.879 4.480 -0.008 0.000 0.296 224 M C -0.353 175.971 176.300 0.041 0.000 1.248 224 M CA -1.214 54.134 55.300 0.081 0.000 0.800 224 M CB 2.155 34.771 32.600 0.027 0.000 1.765 224 M HN 0.337 nan 8.290 nan 0.000 0.472 225 K N 0.241 120.642 120.400 0.002 0.000 2.380 225 K HA 0.093 4.408 4.320 -0.008 0.000 0.267 225 K C -0.554 176.026 176.600 -0.033 0.000 0.990 225 K CA 0.458 56.680 56.287 -0.107 0.000 0.946 225 K CB 0.025 32.424 32.500 -0.168 0.000 0.937 225 K HN 0.690 nan 8.250 nan 0.000 0.491 226 H N -0.249 118.852 119.070 0.053 0.000 2.899 226 H HA -0.184 4.367 4.556 -0.009 0.000 0.282 226 H C 0.821 176.177 175.328 0.048 0.000 1.198 226 H CA 0.659 56.758 56.048 0.085 0.000 1.140 226 H CB -1.782 28.055 29.762 0.125 0.000 1.317 226 H HN 1.093 nan 8.280 nan 0.000 0.375 227 G N -0.937 107.903 108.800 0.067 0.000 2.159 227 G HA2 -0.307 3.648 3.960 -0.008 0.000 0.256 227 G HA3 -0.307 3.648 3.960 -0.008 0.000 0.256 227 G C 0.146 175.037 174.900 -0.015 0.000 0.977 227 G CA -0.008 45.118 45.100 0.042 0.000 0.652 227 G HN 0.576 nan 8.290 nan 0.000 0.531 228 L N 2.136 123.351 121.223 -0.014 0.000 2.360 228 L HA 0.618 4.953 4.340 -0.008 0.000 0.276 228 L C 0.314 177.093 176.870 -0.152 0.000 1.121 228 L CA -0.622 54.155 54.840 -0.105 0.000 0.845 228 L CB 0.239 42.265 42.059 -0.055 0.000 1.143 228 L HN 0.169 nan 8.230 nan 0.000 0.452 229 I N 6.213 126.550 120.570 -0.389 0.000 2.562 229 I HA 0.384 4.549 4.170 -0.008 0.000 0.301 229 I C -0.517 175.418 176.117 -0.305 0.000 1.003 229 I CA -0.679 60.383 61.300 -0.396 0.000 1.127 229 I CB 1.671 39.272 38.000 -0.665 0.000 1.304 229 I HN 0.552 nan 8.210 nan 0.000 0.446 230 L N 4.498 125.656 121.223 -0.107 0.000 2.406 230 L HA 0.424 4.759 4.340 -0.008 0.000 0.272 230 L C -0.498 176.451 176.870 0.131 0.000 0.980 230 L CA -0.324 54.528 54.840 0.020 0.000 0.831 230 L CB 2.177 44.262 42.059 0.043 0.000 1.253 230 L HN 0.608 nan 8.230 nan 0.000 0.406 231 E N 4.235 124.531 120.200 0.161 0.000 2.199 231 E HA 0.450 4.795 4.350 -0.008 0.000 0.269 231 E C -1.354 175.403 176.600 0.263 0.000 0.899 231 E CA -0.904 55.645 56.400 0.249 0.000 0.772 231 E CB 2.891 32.771 29.700 0.300 0.000 1.155 231 E HN 0.149 nan 8.360 nan 0.000 0.408 232 L N 3.990 125.393 121.223 0.300 0.000 2.318 232 L HA 0.276 4.611 4.340 -0.008 0.000 0.277 232 L C -0.780 176.317 176.870 0.378 0.000 1.008 232 L CA -0.263 54.738 54.840 0.269 0.000 0.846 232 L CB 0.775 42.923 42.059 0.150 0.000 1.220 232 L HN 0.640 nan 8.230 nan 0.000 0.423 233 Q N 3.498 123.544 119.800 0.409 0.000 2.399 233 Q HA 0.678 5.013 4.340 -0.008 0.000 0.276 233 Q C -1.148 175.000 176.000 0.247 0.000 1.098 233 Q CA -1.010 55.004 55.803 0.352 0.000 0.827 233 Q CB 2.865 31.783 28.738 0.300 0.000 1.386 233 Q HN 0.326 nan 8.270 nan 0.000 0.443 234 K N 1.455 121.910 120.400 0.093 0.000 2.316 234 K HA 0.603 4.918 4.320 -0.008 0.000 0.251 234 K C -0.982 175.477 176.600 -0.236 0.000 0.934 234 K CA -0.680 55.445 56.287 -0.271 0.000 0.802 234 K CB 1.707 33.915 32.500 -0.486 0.000 1.171 234 K HN 0.554 nan 8.250 nan 0.000 0.426 235 I N 1.501 121.821 120.570 -0.417 0.000 2.545 235 I HA 0.412 4.577 4.170 -0.008 0.000 0.292 235 I C -0.753 175.159 176.117 -0.342 0.000 1.040 235 I CA -0.753 60.462 61.300 -0.142 0.000 1.068 235 I CB 1.658 39.626 38.000 -0.053 0.000 1.251 235 I HN 0.465 nan 8.210 nan 0.000 0.424 236 W N 4.446 125.816 121.300 0.116 0.000 2.739 236 W HA 0.376 5.031 4.660 -0.009 0.000 0.331 236 W C -0.181 176.430 176.519 0.155 0.000 1.049 236 W CA -0.503 56.898 57.345 0.093 0.000 1.234 236 W CB 2.308 31.811 29.460 0.071 0.000 1.404 236 W HN 0.554 nan 8.180 nan 0.000 0.477 237 Q N 2.737 122.714 119.800 0.295 0.000 2.261 237 Q HA 0.366 4.701 4.340 -0.008 0.000 0.252 237 Q C -0.847 175.312 176.000 0.266 0.000 0.915 237 Q CA -0.036 55.932 55.803 0.276 0.000 0.915 237 Q CB 1.032 29.867 28.738 0.162 0.000 1.204 237 Q HN 0.281 nan 8.270 nan 0.000 0.421 238 I N 5.215 125.945 120.570 0.266 0.000 2.359 238 I HA 0.292 4.457 4.170 -0.008 0.000 0.284 238 I C -0.189 176.039 176.117 0.185 0.000 1.018 238 I CA -0.245 61.175 61.300 0.200 0.000 1.173 238 I CB 0.249 38.356 38.000 0.178 0.000 1.326 238 I HN 0.871 nan 8.210 nan 0.000 0.462 239 E N 4.770 125.053 120.200 0.139 0.000 2.450 239 E HA 0.477 4.822 4.350 -0.008 0.000 0.272 239 E C -0.183 176.459 176.600 0.071 0.000 0.967 239 E CA -0.709 55.762 56.400 0.120 0.000 0.818 239 E CB 1.380 31.152 29.700 0.119 0.000 1.401 239 E HN 0.160 nan 8.360 nan 0.000 0.450 240 E N 0.425 120.658 120.200 0.054 0.000 2.058 240 E HA -0.206 4.139 4.350 -0.008 0.000 0.194 240 E C 1.924 178.540 176.600 0.026 0.000 0.997 240 E CA 1.797 58.214 56.400 0.028 0.000 0.801 240 E CB -0.569 29.143 29.700 0.020 0.000 0.746 240 E HN 0.641 nan 8.360 nan 0.000 0.450 241 A N 1.001 123.840 122.820 0.032 0.000 2.186 241 A HA 0.146 4.461 4.320 -0.008 0.000 0.219 241 A C 1.213 178.816 177.584 0.031 0.000 1.159 241 A CA 1.496 53.548 52.037 0.026 0.000 0.680 241 A CB -0.377 18.638 19.000 0.025 0.000 0.787 241 A HN 0.372 nan 8.150 nan 0.000 0.467 242 G N -1.433 107.392 108.800 0.042 0.000 2.353 242 G HA2 0.063 4.018 3.960 -0.008 0.000 0.615 242 G HA3 0.063 4.018 3.960 -0.008 0.000 0.615 242 G C -1.397 173.549 174.900 0.075 0.000 1.280 242 G CA -0.501 44.627 45.100 0.047 0.000 1.000 242 G HN 0.295 nan 8.290 nan 0.000 0.516 243 N N 0.820 119.572 118.700 0.088 0.000 2.422 243 N HA 0.614 5.349 4.740 -0.008 0.000 0.266 243 N C -0.102 175.523 175.510 0.193 0.000 1.007 243 N CA 0.185 53.323 53.050 0.148 0.000 0.941 243 N CB 1.584 40.143 38.487 0.121 0.000 1.115 243 N HN 0.997 nan 8.380 nan 0.000 0.492 244 S N 0.579 116.401 115.700 0.203 0.000 2.500 244 S HA 0.273 4.738 4.470 -0.008 0.000 0.301 244 S C -0.335 174.335 174.600 0.116 0.000 1.092 244 S CA -0.981 57.308 58.200 0.148 0.000 1.030 244 S CB 2.341 65.579 63.200 0.063 0.000 1.031 244 S HN 0.514 nan 8.310 nan 0.000 0.483 245 Q N 2.020 121.810 119.800 -0.016 0.000 2.423 245 Q HA 0.234 4.569 4.340 -0.008 0.000 0.235 245 Q C 0.200 176.012 176.000 -0.313 0.000 1.100 245 Q CA -0.545 55.013 55.803 -0.407 0.000 0.908 245 Q CB 0.151 28.541 28.738 -0.580 0.000 1.312 245 Q HN 0.768 nan 8.270 nan 0.000 0.497 246 I N 2.454 122.863 120.570 -0.268 0.000 2.248 246 I HA -0.282 3.883 4.170 -0.008 0.000 0.248 246 I C 2.147 178.124 176.117 -0.234 0.000 1.107 246 I CA 1.805 62.981 61.300 -0.205 0.000 1.373 246 I CB -0.530 37.361 38.000 -0.182 0.000 1.055 246 I HN 0.649 nan 8.210 nan 0.000 0.418 247 T N -2.920 111.435 114.554 -0.332 0.000 3.272 247 T HA 0.125 4.470 4.350 -0.008 0.000 0.250 247 T C 0.884 175.392 174.700 -0.319 0.000 1.082 247 T CA 0.051 61.969 62.100 -0.303 0.000 0.968 247 T CB -0.670 67.992 68.868 -0.344 0.000 1.015 247 T HN 0.201 nan 8.240 nan 0.000 0.563 248 S N 0.912 116.437 115.700 -0.292 0.000 2.702 248 S HA 0.319 4.784 4.470 -0.008 0.000 0.314 248 S C 1.733 176.232 174.600 -0.169 0.000 1.244 248 S CA 1.056 59.120 58.200 -0.226 0.000 1.058 248 S CB -0.812 62.300 63.200 -0.146 0.000 0.783 248 S HN 1.287 nan 8.310 nan 0.000 0.503 249 G N 3.029 111.729 108.800 -0.165 0.000 2.254 249 G HA2 -0.028 3.927 3.960 -0.008 0.000 0.225 249 G HA3 -0.028 3.927 3.960 -0.008 0.000 0.225 249 G C 0.597 175.435 174.900 -0.103 0.000 1.003 249 G CA 0.072 45.108 45.100 -0.106 0.000 0.622 249 G HN 1.640 nan 8.290 nan 0.000 0.507 250 G N -1.226 107.465 108.800 -0.181 0.000 2.664 250 G HA2 0.671 4.626 3.960 -0.008 0.000 0.303 250 G HA3 0.671 4.626 3.960 -0.008 0.000 0.303 250 G C -1.619 173.108 174.900 -0.289 0.000 1.243 250 G CA -0.549 44.487 45.100 -0.108 0.000 0.826 250 G HN 0.609 nan 8.290 nan 0.000 0.498 251 F N -0.387 119.576 119.950 0.022 0.000 2.532 251 F HA 0.618 5.140 4.527 -0.009 0.000 0.321 251 F C -0.118 175.716 175.800 0.056 0.000 1.089 251 F CA -0.767 57.260 58.000 0.043 0.000 0.926 251 F CB 2.300 41.375 39.000 0.126 0.000 1.168 251 F HN 0.359 nan 8.300 nan 0.000 0.459 252 L N 4.440 125.810 121.223 0.246 0.000 2.281 252 L HA 0.515 4.850 4.340 -0.008 0.000 0.285 252 L C -1.066 175.963 176.870 0.264 0.000 1.074 252 L CA -0.384 54.585 54.840 0.215 0.000 0.817 252 L CB 0.563 42.732 42.059 0.184 0.000 1.168 252 L HN 0.566 nan 8.230 nan 0.000 0.434 253 L N 6.150 127.508 121.223 0.225 0.000 2.282 253 L HA 0.533 4.868 4.340 -0.008 0.000 0.288 253 L C -0.648 176.279 176.870 0.094 0.000 1.033 253 L CA 0.047 54.981 54.840 0.157 0.000 0.807 253 L CB 0.806 42.916 42.059 0.086 0.000 1.209 253 L HN 0.770 nan 8.230 nan 0.000 0.423 254 K N 4.498 124.899 120.400 0.001 0.000 2.471 254 K HA 0.845 5.160 4.320 -0.008 0.000 0.252 254 K C -1.736 174.783 176.600 -0.135 0.000 0.938 254 K CA -0.579 55.532 56.287 -0.294 0.000 0.796 254 K CB 1.671 34.002 32.500 -0.282 0.000 1.161 254 K HN 0.750 nan 8.250 nan 0.000 0.425 255 A N 3.892 126.584 122.820 -0.214 0.000 2.331 255 A HA 0.716 5.031 4.320 -0.008 0.000 0.320 255 A C -1.639 175.917 177.584 -0.047 0.000 1.138 255 A CA -0.604 51.367 52.037 -0.110 0.000 0.790 255 A CB 0.404 19.338 19.000 -0.110 0.000 1.206 255 A HN 0.798 nan 8.150 nan 0.000 0.470 256 Y N -0.557 119.672 120.300 -0.120 0.000 2.713 256 Y HA 0.821 5.367 4.550 -0.008 0.000 0.335 256 Y C -1.578 174.310 175.900 -0.021 0.000 1.222 256 Y CA -1.586 56.466 58.100 -0.079 0.000 1.061 256 Y CB 0.964 39.373 38.460 -0.085 0.000 1.314 256 Y HN 0.522 nan 8.280 nan 0.000 0.453 257 I N 1.773 122.402 120.570 0.097 0.000 2.692 257 I HA 0.316 4.481 4.170 -0.008 0.000 0.293 257 I C -1.465 174.773 176.117 0.202 0.000 1.200 257 I CA -0.787 60.545 61.300 0.053 0.000 1.036 257 I CB 2.487 40.498 38.000 0.017 0.000 1.258 257 I HN 0.713 nan 8.210 nan 0.000 0.421 258 N N 4.605 123.423 118.700 0.197 0.000 2.419 258 N HA 0.580 5.315 4.740 -0.008 0.000 0.277 258 N C -1.045 174.535 175.510 0.117 0.000 1.006 258 N CA -0.612 52.542 53.050 0.174 0.000 0.923 258 N CB 2.442 41.038 38.487 0.183 0.000 1.140 258 N HN 0.331 nan 8.380 nan 0.000 0.488 259 V N 0.222 120.195 119.914 0.098 0.000 2.604 259 V HA 0.567 4.682 4.120 -0.008 0.000 0.305 259 V C 0.307 176.441 176.094 0.067 0.000 1.043 259 V CA -0.622 61.727 62.300 0.081 0.000 0.888 259 V CB 1.612 33.484 31.823 0.080 0.000 0.995 259 V HN 0.533 nan 8.190 nan 0.000 0.429 265 I N 1.849 122.437 120.570 0.029 0.000 2.231 265 I HA -0.375 3.790 4.170 -0.008 0.000 0.251 265 I C 1.712 177.855 176.117 0.042 0.000 1.076 265 I CA 1.382 62.702 61.300 0.033 0.000 1.347 265 I CB -0.055 37.962 38.000 0.027 0.000 1.038 265 I HN 0.462 nan 8.210 nan 0.000 0.429 266 D N 0.425 120.847 120.400 0.037 0.000 2.092 266 D HA -0.231 4.404 4.640 -0.008 0.000 0.193 266 D C 2.202 178.550 176.300 0.081 0.000 0.994 266 D CA 1.439 55.467 54.000 0.045 0.000 0.828 266 D CB -0.343 40.467 40.800 0.017 0.000 0.963 266 D HN 0.298 nan 8.370 nan 0.000 0.450 267 R N 0.224 120.767 120.500 0.070 0.000 2.241 267 R HA -0.078 4.257 4.340 -0.008 0.000 0.224 267 R C 1.965 178.344 176.300 0.132 0.000 1.101 267 R CA 0.507 56.675 56.100 0.113 0.000 0.995 267 R CB 0.009 30.355 30.300 0.077 0.000 0.870 267 R HN 0.120 nan 8.270 nan 0.000 0.463 268 I N 0.279 120.904 120.570 0.092 0.000 2.494 268 I HA -0.109 4.056 4.170 -0.008 0.000 0.250 268 I C 1.434 177.589 176.117 0.064 0.000 1.112 268 I CA 1.141 62.484 61.300 0.072 0.000 1.438 268 I CB -0.993 37.039 38.000 0.053 0.000 1.111 268 I HN 0.275 nan 8.210 nan 0.000 0.431 269 N N -0.197 118.547 118.700 0.072 0.000 2.354 269 N HA -0.198 4.537 4.740 -0.008 0.000 0.179 269 N C 1.907 177.457 175.510 0.066 0.000 1.021 269 N CA 0.717 53.801 53.050 0.057 0.000 0.887 269 N CB 0.121 38.641 38.487 0.056 0.000 0.974 269 N HN 0.274 nan 8.380 nan 0.000 0.437 270 Y N 2.192 122.480 120.300 -0.020 0.000 2.220 270 Y HA -0.080 4.465 4.550 -0.009 0.000 0.291 270 Y C 2.411 178.282 175.900 -0.049 0.000 1.129 270 Y CA 1.272 59.346 58.100 -0.044 0.000 1.161 270 Y CB -0.527 37.906 38.460 -0.044 0.000 0.997 270 Y HN -0.109 nan 8.280 nan 0.000 0.522 271 T N 0.667 115.190 114.554 -0.052 0.000 2.746 271 T HA -0.177 4.168 4.350 -0.008 0.000 0.267 271 T C 1.631 176.252 174.700 -0.132 0.000 1.039 271 T CA 1.787 63.823 62.100 -0.107 0.000 1.142 271 T CB -0.206 68.674 68.868 0.021 0.000 0.866 271 T HN 0.463 nan 8.240 nan 0.000 0.444 272 E N 0.668 120.823 120.200 -0.075 0.000 2.085 272 E HA -0.126 4.219 4.350 -0.008 0.000 0.194 272 E C 2.451 178.986 176.600 -0.108 0.000 0.994 272 E CA 1.425 57.789 56.400 -0.061 0.000 0.801 272 E CB -0.361 29.324 29.700 -0.024 0.000 0.743 272 E HN 0.416 nan 8.360 nan 0.000 0.453 273 T N 1.284 115.741 114.554 -0.162 0.000 2.652 273 T HA -0.152 4.193 4.350 -0.008 0.000 0.267 273 T C 2.180 176.738 174.700 -0.236 0.000 1.039 273 T CA 1.394 63.380 62.100 -0.191 0.000 1.153 273 T CB -0.330 68.399 68.868 -0.231 0.000 0.863 273 T HN -0.019 nan 8.240 nan 0.000 0.428 274 V N 1.555 121.250 119.914 -0.365 0.000 2.282 274 V HA -0.149 3.966 4.120 -0.008 0.000 0.249 274 V C 2.525 178.525 176.094 -0.157 0.000 1.057 274 V CA 1.329 63.450 62.300 -0.298 0.000 1.032 274 V CB -0.706 30.918 31.823 -0.332 0.000 0.645 274 V HN 0.320 nan 8.190 nan 0.000 0.447 275 L N -1.132 120.014 121.223 -0.128 0.000 2.017 275 L HA -0.124 4.211 4.340 -0.008 0.000 0.208 275 L C 2.423 179.254 176.870 -0.065 0.000 1.073 275 L CA 1.976 56.769 54.840 -0.079 0.000 0.745 275 L CB -1.203 40.826 42.059 -0.051 0.000 0.894 275 L HN 0.265 nan 8.230 nan 0.000 0.432 276 M N -0.418 119.141 119.600 -0.068 0.000 2.108 276 M HA -0.198 4.277 4.480 -0.008 0.000 0.261 276 M C 1.986 178.257 176.300 -0.049 0.000 1.066 276 M CA 1.347 56.618 55.300 -0.050 0.000 1.107 276 M CB -1.488 31.083 32.600 -0.048 0.000 1.356 276 M HN 0.324 nan 8.290 nan 0.000 0.406 277 N N 0.622 119.281 118.700 -0.068 0.000 2.104 277 N HA -0.156 4.579 4.740 -0.008 0.000 0.190 277 N C 1.780 177.264 175.510 -0.043 0.000 1.024 277 N CA 1.073 54.090 53.050 -0.056 0.000 0.853 277 N CB -0.608 37.836 38.487 -0.072 0.000 1.008 277 N HN 0.276 nan 8.380 nan 0.000 0.424 278 L N 1.766 122.959 121.223 -0.050 0.000 2.093 278 L HA -0.058 4.277 4.340 -0.008 0.000 0.208 278 L C 2.169 179.020 176.870 -0.033 0.000 1.085 278 L CA 1.703 56.516 54.840 -0.044 0.000 0.755 278 L CB -0.465 41.560 42.059 -0.056 0.000 0.904 278 L HN 0.035 nan 8.230 nan 0.000 0.435 279 K N -0.459 119.923 120.400 -0.030 0.000 2.057 279 K HA -0.254 4.061 4.320 -0.008 0.000 0.207 279 K C 2.235 178.830 176.600 -0.010 0.000 1.049 279 K CA 1.592 57.868 56.287 -0.018 0.000 0.931 279 K CB -0.032 32.461 32.500 -0.013 0.000 0.714 279 K HN 0.140 nan 8.250 nan 0.000 0.440 280 K N 1.394 121.787 120.400 -0.013 0.000 2.155 280 K HA -0.137 4.178 4.320 -0.008 0.000 0.203 280 K C 1.801 178.400 176.600 -0.002 0.000 1.052 280 K CA 1.508 57.791 56.287 -0.007 0.000 0.948 280 K CB 0.020 32.513 32.500 -0.012 0.000 0.728 280 K HN 0.265 nan 8.250 nan 0.000 0.448 281 E N -0.144 120.052 120.200 -0.007 0.000 2.047 281 E HA -0.099 4.246 4.350 -0.008 0.000 0.191 281 E C 1.344 177.956 176.600 0.020 0.000 0.987 281 E CA 1.064 57.463 56.400 -0.002 0.000 0.799 281 E CB 0.003 29.695 29.700 -0.014 0.000 0.752 281 E HN 0.299 nan 8.360 nan 0.000 0.449 282 L N 1.150 122.390 121.223 0.027 0.000 2.591 282 L HA 0.095 4.430 4.340 -0.008 0.000 0.228 282 L C 1.232 178.151 176.870 0.082 0.000 1.133 282 L CA -0.231 54.655 54.840 0.077 0.000 0.880 282 L CB -0.115 41.964 42.059 0.033 0.000 1.033 282 L HN 0.235 nan 8.230 nan 0.000 0.450 283 Q N 0.560 120.388 119.800 0.046 0.000 2.369 283 Q HA 0.059 4.394 4.340 -0.008 0.000 0.295 283 Q C 1.197 177.239 176.000 0.069 0.000 1.075 283 Q CA 1.076 56.904 55.803 0.041 0.000 0.941 283 Q CB 0.480 29.231 28.738 0.023 0.000 1.260 283 Q HN 0.378 nan 8.270 nan 0.000 0.417 284 G N 2.283 111.122 108.800 0.065 0.000 2.162 284 G HA2 -0.341 3.614 3.960 -0.008 0.000 0.260 284 G HA3 -0.341 3.614 3.960 -0.008 0.000 0.260 284 G C -0.015 174.979 174.900 0.157 0.000 0.976 284 G CA 0.771 45.919 45.100 0.080 0.000 0.655 284 G HN 0.840 nan 8.290 nan 0.000 0.533 285 Y N -0.982 119.313 120.300 -0.009 0.000 3.147 285 Y HA 0.597 5.142 4.550 -0.008 0.000 0.219 285 Y C 0.171 176.068 175.900 -0.005 0.000 1.021 285 Y CA -0.260 57.833 58.100 -0.011 0.000 1.440 285 Y CB 1.048 39.495 38.460 -0.022 0.000 1.472 285 Y HN 0.128 nan 8.280 nan 0.000 0.408 286 I N 3.010 123.451 120.570 -0.216 0.000 2.534 286 I HA 0.178 4.343 4.170 -0.008 0.000 0.286 286 I C -1.445 174.608 176.117 -0.108 0.000 1.094 286 I CA -0.742 60.392 61.300 -0.277 0.000 1.055 286 I CB 2.027 39.742 38.000 -0.474 0.000 1.225 286 I HN 0.260 nan 8.210 nan 0.000 0.435 287 E N 7.755 127.918 120.200 -0.061 0.000 2.152 287 E HA 0.487 4.832 4.350 -0.008 0.000 0.285 287 E C -1.331 175.266 176.600 -0.005 0.000 1.043 287 E CA -0.518 55.870 56.400 -0.020 0.000 0.839 287 E CB 1.175 30.873 29.700 -0.004 0.000 1.069 287 E HN 0.487 nan 8.360 nan 0.000 0.399 288 L N 3.801 125.024 121.223 0.001 0.000 2.275 288 L HA 0.397 4.732 4.340 -0.008 0.000 0.288 288 L C -0.009 176.886 176.870 0.041 0.000 1.046 288 L CA -0.464 54.389 54.840 0.022 0.000 0.805 288 L CB 1.109 43.168 42.059 -0.001 0.000 1.193 288 L HN 0.785 nan 8.230 nan 0.000 0.426 289 S N 1.768 117.515 115.700 0.078 0.000 2.732 289 S HA 0.665 5.130 4.470 -0.008 0.000 0.293 289 S C -0.650 174.020 174.600 0.118 0.000 1.159 289 S CA -0.913 57.332 58.200 0.075 0.000 0.847 289 S CB 1.906 65.138 63.200 0.054 0.000 1.169 289 S HN 0.136 nan 8.310 nan 0.000 0.501 290 V N 3.421 123.387 119.914 0.088 0.000 2.432 290 V HA 0.418 4.533 4.120 -0.008 0.000 0.271 290 V C -1.675 174.457 176.094 0.064 0.000 1.046 290 V CA -1.199 61.160 62.300 0.099 0.000 0.945 290 V CB 0.421 32.284 31.823 0.066 0.000 0.992 290 V HN 0.836 nan 8.190 nan 0.000 0.471 291 P HA 0.154 nan 4.420 nan 0.000 0.276 291 P C -0.535 176.743 177.300 -0.038 0.000 1.252 291 P CA -0.526 62.547 63.100 -0.046 0.000 0.802 291 P CB 0.770 32.347 31.700 -0.203 0.000 1.035 292 D N 1.113 121.481 120.400 -0.053 0.000 2.450 292 D HA -0.032 4.603 4.640 -0.008 0.000 0.247 292 D C 1.466 177.742 176.300 -0.039 0.000 1.162 292 D CA 0.172 54.149 54.000 -0.039 0.000 0.879 292 D CB 0.700 41.474 40.800 -0.043 0.000 1.163 292 D HN 0.225 nan 8.370 nan 0.000 0.472 293 R N 2.702 123.191 120.500 -0.019 0.000 2.113 293 R HA -0.216 4.119 4.340 -0.008 0.000 0.244 293 R C 1.874 178.161 176.300 -0.021 0.000 1.142 293 R CA 1.189 57.282 56.100 -0.012 0.000 0.953 293 R CB -0.177 30.123 30.300 -0.000 0.000 0.860 293 R HN 0.574 nan 8.270 nan 0.000 0.438 294 Q N 0.386 120.172 119.800 -0.024 0.000 2.248 294 Q HA -0.092 4.243 4.340 -0.008 0.000 0.208 294 Q C 1.827 177.802 176.000 -0.041 0.000 0.984 294 Q CA 1.479 57.265 55.803 -0.028 0.000 0.875 294 Q CB -0.202 28.519 28.738 -0.028 0.000 0.910 294 Q HN 0.278 nan 8.270 nan 0.000 0.433 295 S N -0.169 115.495 115.700 -0.059 0.000 2.603 295 S HA 0.172 4.637 4.470 -0.008 0.000 0.220 295 S C 1.155 175.703 174.600 -0.086 0.000 0.967 295 S CA 0.215 58.365 58.200 -0.083 0.000 0.920 295 S CB 0.126 63.259 63.200 -0.112 0.000 0.773 295 S HN 0.328 nan 8.310 nan 0.000 0.529 296 M N 1.304 120.870 119.600 -0.058 0.000 2.911 296 M HA 0.287 4.762 4.480 -0.008 0.000 0.381 296 M C -0.925 175.374 176.300 -0.003 0.000 1.287 296 M CA -0.112 55.165 55.300 -0.038 0.000 0.858 296 M CB 0.749 33.326 32.600 -0.039 0.000 1.385 296 M HN -0.108 nan 8.290 nan 0.000 0.504 297 D N 0.689 121.088 120.400 -0.002 0.000 2.440 297 D HA 0.265 4.900 4.640 -0.008 0.000 0.239 297 D C 0.559 176.876 176.300 0.028 0.000 1.084 297 D CA -0.012 53.996 54.000 0.014 0.000 0.843 297 D CB 1.457 42.261 40.800 0.006 0.000 1.097 297 D HN 0.252 nan 8.370 nan 0.000 0.531 298 S N 2.949 118.679 115.700 0.050 0.000 2.556 298 S HA 0.188 4.653 4.470 -0.008 0.000 0.216 298 S C 0.934 175.580 174.600 0.077 0.000 0.970 298 S CA -0.448 57.798 58.200 0.077 0.000 0.912 298 S CB 0.175 63.434 63.200 0.099 0.000 0.790 298 S HN 0.312 nan 8.310 nan 0.000 0.504 299 R N 1.303 121.837 120.500 0.057 0.000 2.623 299 R HA 0.265 4.600 4.340 -0.008 0.000 0.271 299 R C -0.567 175.760 176.300 0.045 0.000 1.043 299 R CA -0.188 55.945 56.100 0.054 0.000 1.083 299 R CB 0.500 30.824 30.300 0.039 0.000 0.974 299 R HN 0.149 nan 8.270 nan 0.000 0.436 300 V N 3.946 123.887 119.914 0.045 0.000 2.479 300 V HA 0.049 4.164 4.120 -0.008 0.000 0.281 300 V C 1.049 177.150 176.094 0.012 0.000 1.031 300 V CA -0.079 62.238 62.300 0.027 0.000 1.038 300 V CB 0.542 32.376 31.823 0.018 0.000 0.981 300 V HN 0.925 nan 8.190 nan 0.000 0.478 301 A N 0.000 122.821 122.820 0.002 0.000 2.254 301 A HA 0.000 4.315 4.320 -0.008 0.000 0.244 301 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 301 A CB 0.000 18.991 19.000 -0.015 0.000 0.831 301 A HN 0.000 nan 8.150 nan 0.000 0.486