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 1od6_1_A DATA FIRST_RESID 1 DATA SEQUENCE MHVVYPGSFD PLTNGHLDVI QRASRLFEKV TVAVLENXXX XXQYLFSAEE DATA SEQUENCE RLAIIREATA HLANVEAATF SGLLVDFVRR VGAQAIVKGL RAVSDYEYEL DATA SEQUENCE QMAHLNRQLY PGLETLFILA ATRYSFVSST MVKEIARYGG DVSKLVPPAT DATA SEQUENCE LRALKAKLGQ 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.375 176.300 0.126 0.000 1.140 1 M CA 0.000 55.364 55.300 0.107 0.000 0.988 1 M CB 0.000 32.688 32.600 0.147 0.000 1.302 2 H N 4.387 123.418 119.070 -0.066 0.000 2.504 2 H HA 0.751 5.308 4.556 0.001 0.000 0.322 2 H C -1.385 173.832 175.328 -0.185 0.000 1.055 2 H CA -0.812 55.184 56.048 -0.088 0.000 1.231 2 H CB 1.179 30.898 29.762 -0.070 0.000 1.417 2 H HN 0.581 nan 8.280 nan 0.000 0.472 3 V N 2.788 122.666 119.914 -0.060 0.000 2.815 3 V HA 0.602 4.722 4.120 0.001 0.000 0.314 3 V C -0.758 175.247 176.094 -0.147 0.000 1.064 3 V CA -0.818 61.300 62.300 -0.303 0.000 0.952 3 V CB 1.695 33.151 31.823 -0.613 0.000 1.020 3 V HN 0.465 nan 8.190 nan 0.000 0.439 4 V N 3.561 123.376 119.914 -0.166 0.000 2.448 4 V HA 0.397 4.517 4.120 0.001 0.000 0.295 4 V C -1.128 175.006 176.094 0.067 0.000 1.025 4 V CA -0.445 61.844 62.300 -0.018 0.000 0.859 4 V CB 1.501 33.305 31.823 -0.032 0.000 0.988 4 V HN 0.914 nan 8.190 nan 0.000 0.431 5 Y N 8.864 129.167 120.300 0.004 0.000 2.478 5 Y HA 0.592 5.142 4.550 0.000 0.000 0.329 5 Y C -2.543 173.448 175.900 0.151 0.000 0.967 5 Y CA -3.107 55.030 58.100 0.061 0.000 1.255 5 Y CB 1.614 40.131 38.460 0.095 0.000 1.103 5 Y HN 0.443 nan 8.280 nan 0.000 0.497 6 P HA 0.693 nan 4.420 nan 0.000 0.285 6 P C -0.530 176.511 177.300 -0.432 0.000 1.269 6 P CA -0.179 62.824 63.100 -0.161 0.000 0.844 6 P CB 2.735 34.345 31.700 -0.150 0.000 1.094 7 G N -0.399 108.080 108.800 -0.535 0.000 2.316 7 G HA2 0.284 4.244 3.960 0.001 0.000 0.296 7 G HA3 0.284 4.244 3.960 0.001 0.000 0.296 7 G C 0.332 174.628 174.900 -1.007 0.000 1.399 7 G CA 0.079 44.478 45.100 -1.169 0.000 0.833 7 G HN 0.406 nan 8.290 nan 0.000 0.565 8 S N -1.092 114.101 115.700 -0.846 0.000 2.470 8 S HA 0.239 4.709 4.470 0.001 0.000 0.222 8 S C 0.948 175.265 174.600 -0.471 0.000 1.024 8 S CA 1.002 58.858 58.200 -0.574 0.000 0.931 8 S CB -0.316 62.685 63.200 -0.330 0.000 0.791 8 S HN 1.552 nan 8.310 nan 0.000 0.513 9 F N 1.936 121.698 119.950 -0.313 0.000 2.773 9 F HA -0.125 4.402 4.527 0.001 0.000 0.251 9 F C -0.001 175.696 175.800 -0.172 0.000 1.020 9 F CA 0.428 58.228 58.000 -0.332 0.000 0.924 9 F CB -2.231 36.544 39.000 -0.376 0.000 0.919 9 F HN 0.333 nan 8.300 nan 0.000 0.846 10 D N 1.733 122.169 120.400 0.060 0.000 2.551 10 D HA 0.339 4.979 4.640 0.001 0.000 0.294 10 D C -2.372 174.091 176.300 0.272 0.000 1.201 10 D CA -1.764 52.336 54.000 0.166 0.000 0.941 10 D CB 1.172 42.069 40.800 0.162 0.000 0.995 10 D HN 0.108 nan 8.370 nan 0.000 0.502 11 P HA 0.299 nan 4.420 nan 0.000 0.000 11 P C -0.504 176.889 177.300 0.153 0.000 0.000 11 P CA -0.973 62.174 63.100 0.079 0.000 0.000 11 P CB 1.408 33.051 31.700 -0.095 0.000 0.000 12 L N 1.057 122.329 121.223 0.081 0.000 2.499 12 L HA 0.235 4.576 4.340 0.001 0.000 0.273 12 L C 0.566 177.577 176.870 0.235 0.000 1.195 12 L CA 1.019 55.980 54.840 0.201 0.000 0.882 12 L CB -0.233 41.817 42.059 -0.015 0.000 1.133 12 L HN 0.584 nan 8.230 nan 0.000 0.483 13 T N 0.485 115.280 114.554 0.402 0.000 2.919 13 T HA 0.363 4.713 4.350 0.001 0.000 0.282 13 T C 0.957 175.609 174.700 -0.081 0.000 1.020 13 T CA -0.711 61.422 62.100 0.056 0.000 0.994 13 T CB 0.857 69.679 68.868 -0.075 0.000 1.180 13 T HN 0.541 nan 8.240 nan 0.000 0.566 14 N N 0.205 118.731 118.700 -0.290 0.000 2.309 14 N HA 0.030 4.770 4.740 0.001 0.000 0.182 14 N C 2.045 177.250 175.510 -0.509 0.000 1.018 14 N CA 1.319 54.028 53.050 -0.569 0.000 0.876 14 N CB -0.845 36.883 38.487 -1.265 0.000 0.972 14 N HN 0.855 nan 8.380 nan 0.000 0.434 15 G N 0.719 109.313 108.800 -0.343 0.000 2.404 15 G HA2 -0.223 3.737 3.960 0.001 0.000 0.215 15 G HA3 -0.223 3.737 3.960 0.001 0.000 0.215 15 G C 1.277 176.174 174.900 -0.005 0.000 1.174 15 G CA 0.611 45.644 45.100 -0.113 0.000 0.780 15 G HN 0.382 nan 8.290 nan 0.000 0.537 16 H N -0.153 119.004 119.070 0.145 0.000 2.321 16 H HA -0.032 4.524 4.556 0.001 0.000 0.300 16 H C 2.542 177.950 175.328 0.134 0.000 1.087 16 H CA 1.287 57.508 56.048 0.289 0.000 1.319 16 H CB -0.742 29.237 29.762 0.362 0.000 1.379 16 H HN 0.270 nan 8.280 nan 0.000 0.501 17 L N 1.550 122.869 121.223 0.160 0.000 2.079 17 L HA -0.164 4.177 4.340 0.001 0.000 0.210 17 L C 2.052 178.950 176.870 0.046 0.000 1.081 17 L CA 1.990 56.869 54.840 0.065 0.000 0.752 17 L CB -0.747 41.325 42.059 0.022 0.000 0.896 17 L HN 0.146 nan 8.230 nan 0.000 0.433 18 D N -1.418 119.010 120.400 0.047 0.000 2.097 18 D HA -0.188 4.453 4.640 0.001 0.000 0.195 18 D C 2.071 178.389 176.300 0.031 0.000 0.989 18 D CA 1.576 55.624 54.000 0.081 0.000 0.827 18 D CB 0.027 40.931 40.800 0.173 0.000 0.966 18 D HN 0.197 nan 8.370 nan 0.000 0.456 19 V N 0.501 120.416 119.914 0.001 0.000 2.407 19 V HA -0.199 3.921 4.120 0.001 0.000 0.248 19 V C 2.493 178.459 176.094 -0.214 0.000 1.055 19 V CA 1.303 63.536 62.300 -0.111 0.000 1.049 19 V CB -0.432 31.278 31.823 -0.188 0.000 0.662 19 V HN 0.341 nan 8.190 nan 0.000 0.455 20 I N -0.287 120.158 120.570 -0.208 0.000 2.226 20 I HA -0.304 3.866 4.170 0.001 0.000 0.245 20 I C 2.679 178.747 176.117 -0.082 0.000 1.100 20 I CA 1.584 62.784 61.300 -0.167 0.000 1.374 20 I CB -0.381 37.577 38.000 -0.071 0.000 1.057 20 I HN 0.379 nan 8.210 nan 0.000 0.413 21 Q N 0.309 120.083 119.800 -0.044 0.000 2.124 21 Q HA -0.184 4.157 4.340 0.001 0.000 0.202 21 Q C 2.365 178.348 176.000 -0.029 0.000 0.977 21 Q CA 1.278 57.066 55.803 -0.026 0.000 0.850 21 Q CB -0.138 28.620 28.738 0.034 0.000 0.901 21 Q HN 0.489 nan 8.270 nan 0.000 0.429 22 R N 0.281 120.764 120.500 -0.028 0.000 2.075 22 R HA -0.053 4.287 4.340 0.001 0.000 0.232 22 R C 2.294 178.567 176.300 -0.045 0.000 1.126 22 R CA 1.101 57.179 56.100 -0.035 0.000 0.963 22 R CB -0.318 29.968 30.300 -0.023 0.000 0.858 22 R HN 0.186 nan 8.270 nan 0.000 0.435 23 A N 0.425 123.246 122.820 0.001 0.000 1.930 23 A HA -0.173 4.148 4.320 0.001 0.000 0.217 23 A C 2.168 179.827 177.584 0.125 0.000 1.175 23 A CA 1.744 53.873 52.037 0.153 0.000 0.627 23 A CB -0.568 18.525 19.000 0.154 0.000 0.815 23 A HN 0.309 nan 8.150 nan 0.000 0.443 24 S N -0.515 115.202 115.700 0.028 0.000 2.368 24 S HA -0.190 4.281 4.470 0.001 0.000 0.225 24 S C 2.150 176.731 174.600 -0.033 0.000 1.030 24 S CA 1.577 59.777 58.200 0.001 0.000 0.999 24 S CB -0.311 62.857 63.200 -0.053 0.000 0.844 24 S HN 0.628 nan 8.310 nan 0.000 0.459 25 R N -0.113 120.347 120.500 -0.067 0.000 2.148 25 R HA 0.178 4.518 4.340 0.001 0.000 0.223 25 R C 2.237 178.439 176.300 -0.164 0.000 1.088 25 R CA 1.061 57.106 56.100 -0.092 0.000 0.985 25 R CB -0.224 30.029 30.300 -0.079 0.000 0.880 25 R HN 0.405 nan 8.270 nan 0.000 0.451 26 L N -0.719 120.330 121.223 -0.291 0.000 2.127 26 L HA 0.085 4.425 4.340 0.001 0.000 0.203 26 L C 0.279 176.760 176.870 -0.648 0.000 1.080 26 L CA 0.635 55.122 54.840 -0.588 0.000 0.768 26 L CB 0.081 41.512 42.059 -1.046 0.000 0.924 26 L HN -0.026 nan 8.230 nan 0.000 0.444 27 F N -0.949 118.987 119.950 -0.023 0.000 2.483 27 F HA 0.219 4.746 4.527 0.001 0.000 0.329 27 F C 1.306 177.095 175.800 -0.018 0.000 1.064 27 F CA -0.883 57.108 58.000 -0.015 0.000 0.986 27 F CB 0.904 39.901 39.000 -0.003 0.000 1.218 27 F HN -0.275 nan 8.300 nan 0.000 0.484 28 E N 0.393 120.704 120.200 0.184 0.000 2.110 28 E HA -0.100 4.250 4.350 0.001 0.000 0.193 28 E C 0.042 176.667 176.600 0.043 0.000 0.988 28 E CA 1.261 57.706 56.400 0.076 0.000 0.804 28 E CB 0.077 29.809 29.700 0.053 0.000 0.745 28 E HN 0.370 nan 8.360 nan 0.000 0.458 29 K N -0.411 120.030 120.400 0.068 0.000 2.523 29 K HA 0.459 4.779 4.320 0.001 0.000 0.257 29 K C -1.794 174.864 176.600 0.098 0.000 0.932 29 K CA -0.548 55.723 56.287 -0.027 0.000 0.812 29 K CB 1.985 34.315 32.500 -0.284 0.000 1.326 29 K HN -0.191 nan 8.250 nan 0.000 0.433 30 V N 2.465 122.426 119.914 0.078 0.000 2.577 30 V HA 0.410 4.530 4.120 0.001 0.000 0.303 30 V C -0.829 175.356 176.094 0.151 0.000 1.042 30 V CA -0.698 61.688 62.300 0.143 0.000 0.872 30 V CB 1.975 33.860 31.823 0.103 0.000 0.998 30 V HN 0.844 nan 8.190 nan 0.000 0.423 31 T N 4.101 118.804 114.554 0.248 0.000 2.786 31 T HA 0.466 4.817 4.350 0.001 0.000 0.283 31 T C -0.275 174.553 174.700 0.214 0.000 0.992 31 T CA -0.345 61.909 62.100 0.256 0.000 0.954 31 T CB 1.517 70.629 68.868 0.406 0.000 0.934 31 T HN 0.342 nan 8.240 nan 0.000 0.440 32 V N 3.369 123.370 119.914 0.146 0.000 2.408 32 V HA 0.566 4.686 4.120 0.001 0.000 0.267 32 V C 0.506 176.638 176.094 0.063 0.000 1.047 32 V CA -0.750 61.608 62.300 0.097 0.000 0.937 32 V CB 0.714 32.507 31.823 -0.050 0.000 0.999 32 V HN 1.036 nan 8.190 nan 0.000 0.472 33 A N 5.740 128.577 122.820 0.030 0.000 2.253 33 A HA 0.680 5.001 4.320 0.001 0.000 0.316 33 A C -0.411 177.267 177.584 0.156 0.000 1.327 33 A CA -0.427 51.516 52.037 -0.158 0.000 0.917 33 A CB 0.693 19.271 19.000 -0.703 0.000 1.162 33 A HN 0.642 nan 8.150 nan 0.000 0.535 34 V N 4.408 124.402 119.914 0.133 0.000 2.364 34 V HA 0.162 4.283 4.120 0.001 0.000 0.272 34 V C 0.200 176.200 176.094 -0.157 0.000 1.036 34 V CA -0.504 61.846 62.300 0.084 0.000 0.880 34 V CB 0.864 32.703 31.823 0.026 0.000 0.991 34 V HN 0.817 nan 8.190 nan 0.000 0.460 35 L N 6.380 127.405 121.223 -0.331 0.000 2.462 35 L HA 0.291 4.631 4.340 0.001 0.000 0.272 35 L C 0.426 177.020 176.870 -0.461 0.000 1.166 35 L CA 0.580 55.005 54.840 -0.693 0.000 0.880 35 L CB 0.328 42.110 42.059 -0.462 0.000 1.142 35 L HN 0.881 nan 8.230 nan 0.000 0.473 36 E N 3.883 123.815 120.200 -0.446 0.000 2.248 36 E HA 0.481 4.831 4.350 0.001 0.000 0.267 36 E C -1.296 175.233 176.600 -0.117 0.000 0.877 36 E CA -0.803 55.480 56.400 -0.194 0.000 0.759 36 E CB 1.345 30.953 29.700 -0.152 0.000 1.182 36 E HN 0.735 nan 8.360 nan 0.000 0.418 44 Y N 1.133 121.414 120.300 -0.032 0.000 2.307 44 Y HA 0.487 5.037 4.550 0.001 0.000 0.324 44 Y C 1.656 177.526 175.900 -0.050 0.000 1.238 44 Y CA -0.465 57.625 58.100 -0.017 0.000 1.280 44 Y CB 1.622 40.089 38.460 0.012 0.000 1.248 44 Y HN 0.739 nan 8.280 nan 0.000 0.508 45 L N 1.413 122.698 121.223 0.104 0.000 2.072 45 L HA 0.065 4.405 4.340 0.001 0.000 0.205 45 L C -0.260 176.430 176.870 -0.300 0.000 1.079 45 L CA 1.461 56.201 54.840 -0.167 0.000 0.752 45 L CB -0.273 41.613 42.059 -0.289 0.000 0.906 45 L HN 0.415 nan 8.230 nan 0.000 0.436 46 F N -0.301 119.694 119.950 0.074 0.000 2.425 46 F HA 0.409 4.937 4.527 0.000 0.000 0.331 46 F C 1.054 176.874 175.800 0.033 0.000 1.085 46 F CA -0.602 57.419 58.000 0.035 0.000 1.028 46 F CB 1.029 40.033 39.000 0.008 0.000 1.177 46 F HN -0.053 nan 8.300 nan 0.000 0.487 47 S N 1.401 117.225 115.700 0.207 0.000 2.600 47 S HA 0.392 4.862 4.470 0.001 0.000 0.265 47 S C 1.110 175.751 174.600 0.068 0.000 1.325 47 S CA -0.319 57.952 58.200 0.118 0.000 1.002 47 S CB 1.241 64.492 63.200 0.085 0.000 0.921 47 S HN 0.838 nan 8.310 nan 0.000 0.554 48 A N 0.970 123.800 122.820 0.018 0.000 1.940 48 A HA -0.116 4.205 4.320 0.001 0.000 0.219 48 A C 2.104 179.677 177.584 -0.019 0.000 1.176 48 A CA 1.746 53.760 52.037 -0.039 0.000 0.631 48 A CB -1.097 17.874 19.000 -0.049 0.000 0.814 48 A HN 0.960 nan 8.150 nan 0.000 0.446 49 E N -0.341 119.863 120.200 0.007 0.000 2.072 49 E HA -0.191 4.160 4.350 0.001 0.000 0.191 49 E C 2.009 178.613 176.600 0.006 0.000 0.985 49 E CA 1.337 57.742 56.400 0.008 0.000 0.801 49 E CB -0.188 29.523 29.700 0.019 0.000 0.750 49 E HN 0.749 nan 8.360 nan 0.000 0.452 50 E N 0.625 120.846 120.200 0.035 0.000 2.106 50 E HA -0.138 4.212 4.350 0.001 0.000 0.192 50 E C 2.162 178.723 176.600 -0.064 0.000 0.984 50 E CA 0.632 57.050 56.400 0.031 0.000 0.806 50 E CB -0.023 29.780 29.700 0.173 0.000 0.750 50 E HN 0.147 nan 8.360 nan 0.000 0.458 51 R N 0.352 120.822 120.500 -0.050 0.000 2.092 51 R HA -0.111 4.230 4.340 0.001 0.000 0.231 51 R C 2.439 178.676 176.300 -0.106 0.000 1.119 51 R CA 0.743 56.777 56.100 -0.111 0.000 0.970 51 R CB -0.293 29.960 30.300 -0.079 0.000 0.864 51 R HN 0.110 nan 8.270 nan 0.000 0.440 52 L N 0.762 121.943 121.223 -0.070 0.000 2.056 52 L HA -0.041 4.299 4.340 0.001 0.000 0.207 52 L C 2.216 179.046 176.870 -0.067 0.000 1.078 52 L CA 1.844 56.647 54.840 -0.063 0.000 0.749 52 L CB -0.625 41.416 42.059 -0.031 0.000 0.901 52 L HN 0.105 nan 8.230 nan 0.000 0.433 53 A N -0.201 122.583 122.820 -0.059 0.000 1.902 53 A HA -0.191 4.129 4.320 0.001 0.000 0.217 53 A C 2.281 179.818 177.584 -0.078 0.000 1.181 53 A CA 2.108 54.113 52.037 -0.054 0.000 0.623 53 A CB -0.885 18.092 19.000 -0.038 0.000 0.818 53 A HN 0.520 nan 8.150 nan 0.000 0.443 54 I N -0.477 120.021 120.570 -0.121 0.000 2.179 54 I HA -0.270 3.900 4.170 0.001 0.000 0.242 54 I C 2.304 178.349 176.117 -0.120 0.000 1.088 54 I CA 1.420 62.633 61.300 -0.145 0.000 1.357 54 I CB -0.318 37.542 38.000 -0.232 0.000 1.051 54 I HN 0.309 nan 8.210 nan 0.000 0.409 55 I N 0.293 120.780 120.570 -0.138 0.000 2.226 55 I HA -0.272 3.899 4.170 0.001 0.000 0.245 55 I C 2.700 178.763 176.117 -0.091 0.000 1.100 55 I CA 1.329 62.540 61.300 -0.149 0.000 1.374 55 I CB -0.364 37.503 38.000 -0.221 0.000 1.057 55 I HN 0.136 nan 8.210 nan 0.000 0.413 56 R N 0.296 120.755 120.500 -0.068 0.000 2.096 56 R HA -0.206 4.134 4.340 0.001 0.000 0.235 56 R C 2.231 178.518 176.300 -0.022 0.000 1.127 56 R CA 1.493 57.570 56.100 -0.039 0.000 0.968 56 R CB -0.292 29.991 30.300 -0.028 0.000 0.861 56 R HN 0.444 nan 8.270 nan 0.000 0.440 57 E N 0.514 120.698 120.200 -0.028 0.000 2.046 57 E HA -0.133 4.217 4.350 0.001 0.000 0.190 57 E C 1.852 178.459 176.600 0.011 0.000 0.982 57 E CA 1.003 57.396 56.400 -0.012 0.000 0.800 57 E CB 0.004 29.688 29.700 -0.027 0.000 0.756 57 E HN 0.343 nan 8.360 nan 0.000 0.449 58 A N 0.359 123.178 122.820 -0.003 0.000 2.067 58 A HA -0.107 4.213 4.320 0.001 0.000 0.219 58 A C 2.143 179.811 177.584 0.140 0.000 1.158 58 A CA 1.795 53.852 52.037 0.032 0.000 0.661 58 A CB -0.466 18.528 19.000 -0.010 0.000 0.801 58 A HN 0.427 nan 8.150 nan 0.000 0.452 59 T N -4.307 110.289 114.554 0.071 0.000 3.092 59 T HA 0.526 4.877 4.350 0.001 0.000 0.258 59 T C 1.482 176.173 174.700 -0.015 0.000 1.031 59 T CA 0.735 62.839 62.100 0.005 0.000 0.925 59 T CB 0.265 69.089 68.868 -0.072 0.000 1.036 59 T HN 0.422 nan 8.240 nan 0.000 0.544 60 A N 2.963 125.840 122.820 0.096 0.000 2.032 60 A HA -0.200 4.120 4.320 0.001 0.000 0.221 60 A C 2.192 179.821 177.584 0.076 0.000 1.165 60 A CA 1.725 53.801 52.037 0.065 0.000 0.645 60 A CB -1.009 18.031 19.000 0.067 0.000 0.807 60 A HN 0.896 nan 8.150 nan 0.000 0.453 61 H N -0.990 118.070 119.070 -0.016 0.000 2.555 61 H HA 0.219 4.776 4.556 0.001 0.000 0.269 61 H C 0.120 175.441 175.328 -0.012 0.000 0.988 61 H CA 0.142 56.182 56.048 -0.012 0.000 1.178 61 H CB -0.700 29.056 29.762 -0.011 0.000 1.373 61 H HN 0.387 nan 8.280 nan 0.000 0.588 62 L N 1.536 122.522 121.223 -0.396 0.000 2.264 62 L HA 0.416 4.756 4.340 0.001 0.000 0.287 62 L C 1.333 178.120 176.870 -0.138 0.000 1.039 62 L CA -0.389 54.274 54.840 -0.296 0.000 0.829 62 L CB 1.538 43.381 42.059 -0.359 0.000 1.211 62 L HN 0.093 nan 8.230 nan 0.000 0.427 63 A N 3.220 125.989 122.820 -0.085 0.000 2.019 63 A HA -0.170 4.150 4.320 0.001 0.000 0.219 63 A C 1.556 179.109 177.584 -0.051 0.000 1.164 63 A CA 1.733 53.738 52.037 -0.053 0.000 0.644 63 A CB -0.416 18.562 19.000 -0.036 0.000 0.805 63 A HN 0.882 nan 8.150 nan 0.000 0.449 64 N N -0.577 118.090 118.700 -0.055 0.000 2.273 64 N HA 0.163 4.904 4.740 0.001 0.000 0.231 64 N C -0.692 174.792 175.510 -0.043 0.000 1.134 64 N CA -0.016 53.006 53.050 -0.047 0.000 0.856 64 N CB 0.058 38.526 38.487 -0.033 0.000 1.068 64 N HN 0.085 nan 8.380 nan 0.000 0.510 65 V N 0.680 120.565 119.914 -0.049 0.000 2.384 65 V HA 0.358 4.479 4.120 0.001 0.000 0.287 65 V C -0.037 176.043 176.094 -0.024 0.000 1.020 65 V CA -0.685 61.596 62.300 -0.032 0.000 0.850 65 V CB 1.559 33.347 31.823 -0.058 0.000 0.987 65 V HN 0.169 nan 8.190 nan 0.000 0.436 66 E N 2.572 122.775 120.200 0.005 0.000 2.299 66 E HA 0.894 5.244 4.350 0.001 0.000 0.260 66 E C -0.653 175.976 176.600 0.049 0.000 0.944 66 E CA -0.932 55.480 56.400 0.020 0.000 0.815 66 E CB 2.617 32.333 29.700 0.026 0.000 1.252 66 E HN 0.766 nan 8.360 nan 0.000 0.418 67 A N 0.475 123.326 122.820 0.051 0.000 2.549 67 A HA 0.842 5.163 4.320 0.001 0.000 0.297 67 A C -1.599 176.037 177.584 0.086 0.000 1.061 67 A CA -0.244 51.825 52.037 0.053 0.000 0.690 67 A CB 1.871 20.862 19.000 -0.015 0.000 1.287 67 A HN 0.602 nan 8.150 nan 0.000 0.402 68 A N 0.392 123.277 122.820 0.108 0.000 2.612 68 A HA 0.872 5.192 4.320 0.001 0.000 0.293 68 A C -0.157 177.466 177.584 0.064 0.000 1.075 68 A CA 0.129 52.245 52.037 0.132 0.000 0.680 68 A CB 0.704 19.875 19.000 0.285 0.000 1.279 68 A HN 2.066 nan 8.150 nan 0.000 0.411 69 T N -0.870 113.723 114.554 0.065 0.000 2.918 69 T HA 0.806 5.157 4.350 0.001 0.000 0.283 69 T C -0.307 174.439 174.700 0.077 0.000 1.001 69 T CA -0.144 61.965 62.100 0.015 0.000 1.041 69 T CB 0.782 69.639 68.868 -0.019 0.000 1.028 69 T HN 1.741 nan 8.240 nan 0.000 0.511 70 F N -0.967 118.870 119.950 -0.189 0.000 2.654 70 F HA 0.757 5.285 4.527 0.001 0.000 0.308 70 F C -0.829 174.927 175.800 -0.073 0.000 1.108 70 F CA -1.028 56.889 58.000 -0.138 0.000 0.957 70 F CB 1.321 40.087 39.000 -0.391 0.000 1.309 70 F HN 0.884 nan 8.300 nan 0.000 0.446 71 S N 1.219 116.903 115.700 -0.027 0.000 2.632 71 S HA 0.977 5.447 4.470 0.001 0.000 0.289 71 S C -0.076 174.584 174.600 0.100 0.000 1.115 71 S CA -0.347 57.782 58.200 -0.119 0.000 0.889 71 S CB 1.146 64.319 63.200 -0.045 0.000 1.116 71 S HN 2.648 nan 8.310 nan 0.000 0.486 72 G N 0.620 109.454 108.800 0.057 0.000 2.542 72 G HA2 -0.147 3.814 3.960 0.001 0.000 0.235 72 G HA3 -0.147 3.814 3.960 0.001 0.000 0.235 72 G C -0.814 174.217 174.900 0.219 0.000 1.286 72 G CA -0.327 44.848 45.100 0.126 0.000 0.904 72 G HN 1.091 nan 8.290 nan 0.000 0.577 73 L N 0.995 122.337 121.223 0.198 0.000 2.367 73 L HA 0.323 4.663 4.340 0.001 0.000 0.275 73 L C 2.040 179.039 176.870 0.215 0.000 1.129 73 L CA -0.493 54.461 54.840 0.190 0.000 0.839 73 L CB 1.126 43.252 42.059 0.111 0.000 1.133 73 L HN 0.666 nan 8.230 nan 0.000 0.453 74 L N 5.017 126.341 121.223 0.167 0.000 2.042 74 L HA -0.162 4.178 4.340 0.001 0.000 0.210 74 L C 2.259 179.109 176.870 -0.032 0.000 1.076 74 L CA 2.142 56.923 54.840 -0.098 0.000 0.749 74 L CB -0.296 41.700 42.059 -0.105 0.000 0.893 74 L HN 0.619 nan 8.230 nan 0.000 0.432 75 V N -3.344 116.600 119.914 0.051 0.000 2.568 75 V HA -0.225 3.896 4.120 0.001 0.000 0.253 75 V C 2.070 178.241 176.094 0.129 0.000 1.072 75 V CA 1.992 64.369 62.300 0.129 0.000 1.084 75 V CB -1.166 30.766 31.823 0.182 0.000 0.676 75 V HN 0.421 nan 8.190 nan 0.000 0.469 76 D N -0.215 120.237 120.400 0.085 0.000 2.183 76 D HA -0.072 4.569 4.640 0.001 0.000 0.203 76 D C 1.790 178.126 176.300 0.061 0.000 0.969 76 D CA 1.446 55.480 54.000 0.057 0.000 0.842 76 D CB -0.194 40.649 40.800 0.073 0.000 0.957 76 D HN 0.591 nan 8.370 nan 0.000 0.484 77 F N 1.542 121.444 119.950 -0.081 0.000 2.146 77 F HA -0.175 4.352 4.527 0.000 0.000 0.298 77 F C 2.157 177.877 175.800 -0.132 0.000 1.096 77 F CA 0.887 58.806 58.000 -0.135 0.000 1.275 77 F CB -0.263 38.512 39.000 -0.376 0.000 1.008 77 F HN -0.251 nan 8.300 nan 0.000 0.480 78 V N 1.248 121.130 119.914 -0.054 0.000 2.332 78 V HA -0.338 3.782 4.120 0.001 0.000 0.248 78 V C 2.628 178.645 176.094 -0.128 0.000 1.055 78 V CA 2.414 64.630 62.300 -0.139 0.000 1.038 78 V CB -0.845 30.935 31.823 -0.071 0.000 0.651 78 V HN 0.352 nan 8.190 nan 0.000 0.450 79 R N -0.103 120.411 120.500 0.023 0.000 2.075 79 R HA -0.166 4.174 4.340 0.001 0.000 0.232 79 R C 2.542 178.786 176.300 -0.093 0.000 1.126 79 R CA 1.673 57.795 56.100 0.036 0.000 0.963 79 R CB -0.266 30.018 30.300 -0.026 0.000 0.858 79 R HN 0.424 nan 8.270 nan 0.000 0.435 80 R N 0.438 120.839 120.500 -0.165 0.000 2.091 80 R HA -0.108 4.232 4.340 0.001 0.000 0.238 80 R C 1.950 178.104 176.300 -0.242 0.000 1.136 80 R CA 1.954 57.937 56.100 -0.195 0.000 0.959 80 R CB -0.125 30.042 30.300 -0.221 0.000 0.856 80 R HN 0.319 nan 8.270 nan 0.000 0.437 81 V N -2.635 117.045 119.914 -0.390 0.000 3.623 81 V HA 0.348 4.468 4.120 0.001 0.000 0.271 81 V C 0.869 176.896 176.094 -0.110 0.000 1.248 81 V CA 0.464 62.598 62.300 -0.277 0.000 1.156 81 V CB -0.135 31.442 31.823 -0.410 0.000 0.870 81 V HN 0.452 nan 8.190 nan 0.000 0.453 82 G N 0.349 109.070 108.800 -0.131 0.000 2.295 82 G HA2 -0.051 3.910 3.960 0.001 0.000 0.287 82 G HA3 -0.051 3.910 3.960 0.001 0.000 0.287 82 G C 0.258 175.096 174.900 -0.103 0.000 1.055 82 G CA 0.390 45.454 45.100 -0.060 0.000 0.922 82 G HN 1.593 nan 8.290 nan 0.000 0.503 83 A N -1.226 121.402 122.820 -0.320 0.000 2.286 83 A HA 0.775 5.096 4.320 0.001 0.000 0.286 83 A C 1.055 178.465 177.584 -0.290 0.000 1.097 83 A CA 0.254 51.987 52.037 -0.506 0.000 0.821 83 A CB 0.666 19.201 19.000 -0.775 0.000 1.076 83 A HN 0.343 nan 8.150 nan 0.000 0.490 84 Q N -0.503 119.143 119.800 -0.257 0.000 2.396 84 Q HA 0.494 4.834 4.340 0.001 0.000 0.209 84 Q C 0.243 176.073 176.000 -0.283 0.000 0.906 84 Q CA 1.212 56.883 55.803 -0.220 0.000 0.927 84 Q CB 0.597 29.252 28.738 -0.138 0.000 1.069 84 Q HN 0.985 nan 8.270 nan 0.000 0.523 85 A N -0.652 121.971 122.820 -0.327 0.000 2.566 85 A HA 0.609 4.929 4.320 0.001 0.000 0.290 85 A C -1.553 175.833 177.584 -0.331 0.000 1.071 85 A CA -0.753 51.084 52.037 -0.333 0.000 0.658 85 A CB 0.661 19.471 19.000 -0.316 0.000 1.285 85 A HN 0.100 nan 8.150 nan 0.000 0.427 86 I N 0.633 121.021 120.570 -0.303 0.000 2.437 86 I HA 0.567 4.738 4.170 0.001 0.000 0.298 86 I C -0.451 175.502 176.117 -0.274 0.000 0.984 86 I CA -0.906 60.241 61.300 -0.254 0.000 1.214 86 I CB 1.743 39.601 38.000 -0.237 0.000 1.365 86 I HN 0.436 nan 8.210 nan 0.000 0.469 87 V N 6.917 126.727 119.914 -0.173 0.000 2.604 87 V HA 0.598 4.718 4.120 0.001 0.000 0.305 87 V C -0.890 175.228 176.094 0.039 0.000 1.043 87 V CA -0.358 61.855 62.300 -0.144 0.000 0.888 87 V CB 1.731 33.483 31.823 -0.119 0.000 0.995 87 V HN 0.615 nan 8.190 nan 0.000 0.429 88 K N 3.962 124.341 120.400 -0.035 0.000 2.477 88 K HA 0.642 4.962 4.320 0.001 0.000 0.255 88 K C -0.203 176.570 176.600 0.289 0.000 0.952 88 K CA -0.294 56.120 56.287 0.212 0.000 0.826 88 K CB 2.130 34.693 32.500 0.105 0.000 1.331 88 K HN 0.899 nan 8.250 nan 0.000 0.437 89 G N 1.134 110.172 108.800 0.398 0.000 2.389 89 G HA2 0.659 4.620 3.960 0.001 0.000 0.317 89 G HA3 0.659 4.620 3.960 0.001 0.000 0.317 89 G C -0.735 174.353 174.900 0.313 0.000 1.137 89 G CA -0.568 44.712 45.100 0.299 0.000 0.870 89 G HN 0.302 nan 8.290 nan 0.000 0.496 90 L N 1.029 122.394 121.223 0.236 0.000 2.362 90 L HA 0.648 4.988 4.340 0.001 0.000 0.271 90 L C 0.079 177.001 176.870 0.087 0.000 1.002 90 L CA -0.877 54.064 54.840 0.169 0.000 0.818 90 L CB 2.407 44.546 42.059 0.134 0.000 1.298 90 L HN 0.489 nan 8.230 nan 0.000 0.420 91 R N 0.902 121.432 120.500 0.051 0.000 2.750 91 R HA 0.501 4.841 4.340 0.001 0.000 0.281 91 R C 0.471 176.738 176.300 -0.055 0.000 0.972 91 R CA -0.595 55.489 56.100 -0.026 0.000 0.912 91 R CB 1.803 32.081 30.300 -0.036 0.000 1.187 91 R HN 0.737 nan 8.270 nan 0.000 0.464 92 A N 1.380 124.126 122.820 -0.123 0.000 2.234 92 A HA -0.082 4.239 4.320 0.001 0.000 0.216 92 A C 1.229 178.782 177.584 -0.052 0.000 1.167 92 A CA 1.384 53.359 52.037 -0.103 0.000 0.698 92 A CB -0.155 18.768 19.000 -0.129 0.000 0.779 92 A HN 0.383 nan 8.150 nan 0.000 0.475 93 V N -1.173 118.712 119.914 -0.048 0.000 3.379 93 V HA 0.025 4.145 4.120 0.001 0.000 0.249 93 V C 1.161 177.297 176.094 0.070 0.000 1.184 93 V CA 0.498 62.824 62.300 0.042 0.000 1.106 93 V CB -0.273 31.601 31.823 0.085 0.000 0.826 93 V HN 0.387 nan 8.190 nan 0.000 0.465 94 S N 1.575 117.315 115.700 0.066 0.000 2.542 94 S HA -0.108 4.362 4.470 0.001 0.000 0.287 94 S C 0.412 175.095 174.600 0.139 0.000 1.315 94 S CA 0.387 58.654 58.200 0.111 0.000 1.037 94 S CB 0.022 63.298 63.200 0.126 0.000 0.822 94 S HN 0.538 nan 8.310 nan 0.000 0.513 95 D N 1.261 121.758 120.400 0.162 0.000 2.498 95 D HA 0.009 4.650 4.640 0.001 0.000 0.229 95 D C 0.886 177.308 176.300 0.203 0.000 1.188 95 D CA -0.132 53.974 54.000 0.177 0.000 1.028 95 D CB -0.214 40.694 40.800 0.180 0.000 1.087 95 D HN 0.619 nan 8.370 nan 0.000 0.510 96 Y N 3.510 123.834 120.300 0.039 0.000 2.069 96 Y HA -0.340 4.210 4.550 0.001 0.000 0.278 96 Y C 1.547 177.453 175.900 0.009 0.000 1.175 96 Y CA 2.168 60.256 58.100 -0.020 0.000 1.134 96 Y CB 0.056 38.493 38.460 -0.039 0.000 0.965 96 Y HN 0.317 nan 8.280 nan 0.000 0.498 97 E N -0.988 119.228 120.200 0.028 0.000 2.058 97 E HA -0.259 4.092 4.350 0.001 0.000 0.194 97 E C 2.029 178.646 176.600 0.027 0.000 0.997 97 E CA 1.777 58.158 56.400 -0.033 0.000 0.801 97 E CB -0.965 28.777 29.700 0.070 0.000 0.746 97 E HN 0.659 nan 8.360 nan 0.000 0.450 98 Y N 1.726 122.011 120.300 -0.024 0.000 2.181 98 Y HA -0.179 4.372 4.550 0.000 0.000 0.288 98 Y C 1.900 177.810 175.900 0.016 0.000 1.146 98 Y CA 1.466 59.570 58.100 0.006 0.000 1.164 98 Y CB 0.038 38.516 38.460 0.030 0.000 0.982 98 Y HN -0.022 nan 8.280 nan 0.000 0.515 99 E N -0.230 119.946 120.200 -0.040 0.000 2.072 99 E HA -0.170 4.180 4.350 0.001 0.000 0.191 99 E C 2.357 178.936 176.600 -0.035 0.000 0.985 99 E CA 0.870 57.246 56.400 -0.040 0.000 0.801 99 E CB -0.379 29.368 29.700 0.079 0.000 0.750 99 E HN 0.410 nan 8.360 nan 0.000 0.452 100 L N 0.926 122.039 121.223 -0.183 0.000 2.046 100 L HA -0.198 4.142 4.340 0.001 0.000 0.208 100 L C 2.670 179.587 176.870 0.078 0.000 1.077 100 L CA 1.543 56.312 54.840 -0.118 0.000 0.747 100 L CB -1.029 40.844 42.059 -0.309 0.000 0.896 100 L HN 0.265 nan 8.230 nan 0.000 0.432 101 Q N -0.236 119.565 119.800 0.002 0.000 2.050 101 Q HA -0.228 4.112 4.340 0.001 0.000 0.202 101 Q C 2.336 178.332 176.000 -0.007 0.000 0.980 101 Q CA 1.716 57.536 55.803 0.028 0.000 0.840 101 Q CB -0.002 28.753 28.738 0.027 0.000 0.898 101 Q HN 0.413 nan 8.270 nan 0.000 0.424 102 M N -0.181 119.333 119.600 -0.143 0.000 2.159 102 M HA -0.138 4.342 4.480 0.001 0.000 0.263 102 M C 2.335 178.593 176.300 -0.069 0.000 1.063 102 M CA 1.337 56.546 55.300 -0.151 0.000 1.110 102 M CB -0.291 32.130 32.600 -0.298 0.000 1.374 102 M HN 0.381 nan 8.290 nan 0.000 0.411 103 A N -0.324 122.472 122.820 -0.040 0.000 1.902 103 A HA -0.206 4.114 4.320 0.001 0.000 0.217 103 A C 1.667 179.174 177.584 -0.128 0.000 1.181 103 A CA 1.856 53.846 52.037 -0.078 0.000 0.623 103 A CB -1.109 17.893 19.000 0.003 0.000 0.818 103 A HN 0.496 nan 8.150 nan 0.000 0.443 104 H N -0.462 118.602 119.070 -0.009 0.000 2.357 104 H HA 0.043 4.600 4.556 0.001 0.000 0.301 104 H C 1.954 177.276 175.328 -0.008 0.000 1.082 104 H CA 1.670 57.713 56.048 -0.008 0.000 1.342 104 H CB -0.130 29.625 29.762 -0.011 0.000 1.389 104 H HN 0.358 nan 8.280 nan 0.000 0.511 105 L N 0.183 121.464 121.223 0.098 0.000 2.046 105 L HA -0.188 4.153 4.340 0.001 0.000 0.208 105 L C 1.934 178.825 176.870 0.036 0.000 1.077 105 L CA 0.903 55.778 54.840 0.057 0.000 0.747 105 L CB -0.303 41.778 42.059 0.037 0.000 0.896 105 L HN 0.374 nan 8.230 nan 0.000 0.432 106 N N 0.222 118.925 118.700 0.006 0.000 2.223 106 N HA -0.185 4.555 4.740 0.001 0.000 0.185 106 N C 1.876 177.392 175.510 0.010 0.000 1.016 106 N CA 0.997 54.048 53.050 0.002 0.000 0.863 106 N CB -0.248 38.212 38.487 -0.045 0.000 0.983 106 N HN 0.260 nan 8.380 nan 0.000 0.429 107 R N 0.874 121.366 120.500 -0.014 0.000 2.235 107 R HA 0.035 4.375 4.340 0.001 0.000 0.213 107 R C 1.685 178.010 176.300 0.041 0.000 1.059 107 R CA 0.862 56.954 56.100 -0.013 0.000 0.997 107 R CB 0.234 30.506 30.300 -0.047 0.000 0.884 107 R HN 0.348 nan 8.270 nan 0.000 0.462 108 Q N -0.512 119.321 119.800 0.055 0.000 2.226 108 Q HA 0.026 4.367 4.340 0.001 0.000 0.199 108 Q C 2.043 178.082 176.000 0.065 0.000 0.945 108 Q CA 0.660 56.498 55.803 0.059 0.000 0.861 108 Q CB 0.200 28.971 28.738 0.054 0.000 0.953 108 Q HN 0.306 nan 8.270 nan 0.000 0.490 109 L N -0.405 120.860 121.223 0.069 0.000 2.046 109 L HA -0.133 4.207 4.340 0.001 0.000 0.208 109 L C 0.768 177.694 176.870 0.094 0.000 1.077 109 L CA 0.841 55.720 54.840 0.066 0.000 0.747 109 L CB -0.040 42.057 42.059 0.064 0.000 0.896 109 L HN 0.213 nan 8.230 nan 0.000 0.432 110 Y N 1.240 121.526 120.300 -0.023 0.000 2.854 110 Y HA 0.370 4.920 4.550 0.000 0.000 0.330 110 Y C -2.281 173.600 175.900 -0.032 0.000 1.037 110 Y CA -4.166 53.915 58.100 -0.033 0.000 1.263 110 Y CB 0.128 38.558 38.460 -0.049 0.000 1.120 110 Y HN -0.130 nan 8.280 nan 0.000 0.532 111 P HA 0.004 nan 4.420 nan 0.000 0.255 111 P C 0.815 178.203 177.300 0.146 0.000 1.151 111 P CA 2.487 65.683 63.100 0.160 0.000 0.767 111 P CB 0.173 31.934 31.700 0.101 0.000 0.736 112 G N 2.230 111.060 108.800 0.050 0.000 2.179 112 G HA2 -0.293 3.667 3.960 0.001 0.000 0.260 112 G HA3 -0.293 3.667 3.960 0.001 0.000 0.260 112 G C -0.008 174.822 174.900 -0.117 0.000 0.977 112 G CA -0.167 44.923 45.100 -0.016 0.000 0.641 112 G HN 0.608 nan 8.290 nan 0.000 0.533 113 L N 2.153 123.254 121.223 -0.202 0.000 2.500 113 L HA 0.484 4.825 4.340 0.001 0.000 0.272 113 L C 0.381 177.098 176.870 -0.255 0.000 1.149 113 L CA -0.360 54.241 54.840 -0.398 0.000 0.897 113 L CB 0.340 42.020 42.059 -0.632 0.000 1.178 113 L HN 0.207 nan 8.230 nan 0.000 0.473 114 E N 3.335 123.389 120.200 -0.244 0.000 2.283 114 E HA 0.348 4.698 4.350 0.001 0.000 0.271 114 E C -0.519 175.931 176.600 -0.250 0.000 1.031 114 E CA -0.342 55.936 56.400 -0.204 0.000 0.868 114 E CB 1.212 30.817 29.700 -0.158 0.000 1.094 114 E HN 0.545 nan 8.360 nan 0.000 0.401 115 T N 2.337 116.730 114.554 -0.268 0.000 2.792 115 T HA 0.477 4.828 4.350 0.001 0.000 0.280 115 T C 0.001 174.427 174.700 -0.457 0.000 0.990 115 T CA -0.550 61.309 62.100 -0.402 0.000 0.960 115 T CB 0.503 69.088 68.868 -0.472 0.000 0.939 115 T HN 0.136 nan 8.240 nan 0.000 0.439 116 L N 3.719 124.677 121.223 -0.442 0.000 2.307 116 L HA 0.587 4.928 4.340 0.001 0.000 0.284 116 L C -0.886 175.770 176.870 -0.356 0.000 1.023 116 L CA -0.866 53.817 54.840 -0.263 0.000 0.810 116 L CB 1.051 43.055 42.059 -0.091 0.000 1.231 116 L HN 0.572 nan 8.230 nan 0.000 0.423 117 F N 3.588 123.569 119.950 0.052 0.000 2.420 117 F HA 0.529 5.056 4.527 0.000 0.000 0.342 117 F C 0.312 176.158 175.800 0.078 0.000 1.113 117 F CA -0.404 57.639 58.000 0.072 0.000 1.059 117 F CB 1.311 40.359 39.000 0.081 0.000 1.128 117 F HN 0.197 nan 8.300 nan 0.000 0.475 118 I N 4.020 124.732 120.570 0.237 0.000 2.493 118 I HA 0.311 4.481 4.170 0.001 0.000 0.298 118 I C -0.689 175.513 176.117 0.143 0.000 0.998 118 I CA -0.840 60.550 61.300 0.151 0.000 1.137 118 I CB 1.878 39.934 38.000 0.094 0.000 1.310 118 I HN 0.344 nan 8.210 nan 0.000 0.445 119 L N 5.325 126.606 121.223 0.097 0.000 2.281 119 L HA 0.442 4.783 4.340 0.001 0.000 0.285 119 L C 0.652 177.555 176.870 0.055 0.000 1.074 119 L CA -0.408 54.475 54.840 0.071 0.000 0.817 119 L CB 1.096 43.178 42.059 0.039 0.000 1.168 119 L HN 0.676 nan 8.230 nan 0.000 0.434 120 A N 3.295 126.152 122.820 0.063 0.000 2.406 120 A HA 0.543 4.863 4.320 0.001 0.000 0.243 120 A C 0.598 178.208 177.584 0.044 0.000 1.082 120 A CA -0.122 51.957 52.037 0.069 0.000 0.786 120 A CB 0.397 19.448 19.000 0.087 0.000 1.029 120 A HN 0.839 nan 8.150 nan 0.000 0.495 121 A N 1.321 124.184 122.820 0.072 0.000 2.561 121 A HA 0.343 4.664 4.320 0.001 0.000 0.234 121 A C 1.423 178.972 177.584 -0.058 0.000 1.055 121 A CA 0.651 52.693 52.037 0.010 0.000 0.756 121 A CB -0.483 18.529 19.000 0.020 0.000 0.986 121 A HN 0.973 nan 8.150 nan 0.000 0.505 122 T N 1.695 116.194 114.554 -0.092 0.000 2.720 122 T HA -0.232 4.118 4.350 0.001 0.000 0.268 122 T C 1.925 176.528 174.700 -0.161 0.000 1.037 122 T CA 2.035 64.066 62.100 -0.116 0.000 1.144 122 T CB -0.303 68.514 68.868 -0.085 0.000 0.864 122 T HN 0.871 nan 8.240 nan 0.000 0.444 123 R N 0.355 120.699 120.500 -0.260 0.000 2.241 123 R HA -0.079 4.261 4.340 0.001 0.000 0.224 123 R C 0.992 177.056 176.300 -0.393 0.000 1.101 123 R CA 1.454 57.331 56.100 -0.373 0.000 0.995 123 R CB -0.599 29.360 30.300 -0.569 0.000 0.870 123 R HN 0.475 nan 8.270 nan 0.000 0.463 124 Y N 0.439 120.731 120.300 -0.012 0.000 2.636 124 Y HA 0.330 4.880 4.550 0.000 0.000 0.260 124 Y C 1.506 177.361 175.900 -0.076 0.000 1.177 124 Y CA -0.652 57.440 58.100 -0.012 0.000 1.209 124 Y CB 1.007 39.462 38.460 -0.009 0.000 1.166 124 Y HN 0.047 nan 8.280 nan 0.000 0.531 125 S N 0.180 115.817 115.700 -0.105 0.000 2.419 125 S HA -0.164 4.306 4.470 0.001 0.000 0.235 125 S C 0.768 175.062 174.600 -0.510 0.000 1.019 125 S CA 1.471 59.441 58.200 -0.383 0.000 0.982 125 S CB -0.290 62.490 63.200 -0.701 0.000 0.789 125 S HN 0.432 nan 8.310 nan 0.000 0.490 126 F N 0.525 120.522 119.950 0.077 0.000 2.654 126 F HA 0.345 4.872 4.527 0.001 0.000 0.303 126 F C 0.091 175.935 175.800 0.073 0.000 1.099 126 F CA -0.561 57.478 58.000 0.066 0.000 1.270 126 F CB 0.159 39.190 39.000 0.053 0.000 1.024 126 F HN -0.148 nan 8.300 nan 0.000 0.548 127 V N 1.121 121.146 119.914 0.186 0.000 2.465 127 V HA 0.555 4.675 4.120 0.001 0.000 0.279 127 V C 0.159 176.292 176.094 0.066 0.000 1.045 127 V CA -0.568 61.811 62.300 0.131 0.000 0.938 127 V CB 1.244 33.131 31.823 0.107 0.000 0.986 127 V HN 0.289 nan 8.190 nan 0.000 0.467 128 S N 2.312 118.057 115.700 0.075 0.000 2.564 128 S HA 0.409 4.879 4.470 0.001 0.000 0.274 128 S C 0.629 175.286 174.600 0.094 0.000 1.124 128 S CA -0.292 57.950 58.200 0.070 0.000 0.869 128 S CB 1.928 65.186 63.200 0.095 0.000 1.105 128 S HN 0.445 nan 8.310 nan 0.000 0.472 129 S N 1.518 117.302 115.700 0.139 0.000 2.370 129 S HA -0.101 4.369 4.470 0.001 0.000 0.226 129 S C 1.803 176.484 174.600 0.135 0.000 1.033 129 S CA 2.068 60.372 58.200 0.173 0.000 1.011 129 S CB -0.787 62.553 63.200 0.233 0.000 0.852 129 S HN 0.871 nan 8.310 nan 0.000 0.457 130 T N 2.473 117.097 114.554 0.116 0.000 2.684 130 T HA -0.055 4.295 4.350 0.001 0.000 0.267 130 T C 1.814 176.563 174.700 0.082 0.000 1.036 130 T CA 1.200 63.354 62.100 0.090 0.000 1.148 130 T CB -0.262 68.652 68.868 0.076 0.000 0.863 130 T HN 0.233 nan 8.240 nan 0.000 0.436 131 M N 0.731 120.383 119.600 0.088 0.000 2.229 131 M HA 0.032 4.513 4.480 0.001 0.000 0.264 131 M C 2.466 178.818 176.300 0.086 0.000 1.063 131 M CA 0.780 56.132 55.300 0.087 0.000 1.114 131 M CB -1.413 31.244 32.600 0.094 0.000 1.387 131 M HN 0.123 nan 8.290 nan 0.000 0.420 132 V N 0.545 120.513 119.914 0.091 0.000 2.295 132 V HA -0.285 3.835 4.120 0.001 0.000 0.246 132 V C 2.378 178.520 176.094 0.080 0.000 1.049 132 V CA 1.678 64.031 62.300 0.089 0.000 1.024 132 V CB -0.598 31.285 31.823 0.099 0.000 0.648 132 V HN 0.462 nan 8.190 nan 0.000 0.447 133 K N -0.359 120.089 120.400 0.080 0.000 2.057 133 K HA -0.226 4.094 4.320 0.001 0.000 0.207 133 K C 2.224 178.815 176.600 -0.015 0.000 1.049 133 K CA 1.698 58.012 56.287 0.045 0.000 0.931 133 K CB -0.165 32.364 32.500 0.049 0.000 0.714 133 K HN 0.548 nan 8.250 nan 0.000 0.440 134 E N 1.137 121.341 120.200 0.007 0.000 2.051 134 E HA -0.181 4.169 4.350 0.001 0.000 0.192 134 E C 1.955 178.568 176.600 0.021 0.000 0.991 134 E CA 1.037 57.431 56.400 -0.010 0.000 0.799 134 E CB 0.020 29.765 29.700 0.076 0.000 0.748 134 E HN 0.228 nan 8.360 nan 0.000 0.449 135 I N 0.818 121.435 120.570 0.080 0.000 2.202 135 I HA -0.235 3.936 4.170 0.001 0.000 0.242 135 I C 2.572 178.736 176.117 0.077 0.000 1.091 135 I CA 0.998 62.367 61.300 0.115 0.000 1.368 135 I CB -0.331 37.728 38.000 0.098 0.000 1.058 135 I HN 0.178 nan 8.210 nan 0.000 0.410 136 A N 0.625 123.467 122.820 0.037 0.000 1.933 136 A HA -0.229 4.091 4.320 0.001 0.000 0.218 136 A C 2.403 179.968 177.584 -0.032 0.000 1.175 136 A CA 1.541 53.592 52.037 0.024 0.000 0.628 136 A CB -0.631 18.393 19.000 0.041 0.000 0.814 136 A HN 0.328 nan 8.150 nan 0.000 0.444 137 R N -1.816 118.600 120.500 -0.138 0.000 2.127 137 R HA -0.159 4.181 4.340 0.001 0.000 0.238 137 R C 0.627 176.747 176.300 -0.301 0.000 1.134 137 R CA 1.591 57.516 56.100 -0.291 0.000 0.975 137 R CB -0.255 29.741 30.300 -0.507 0.000 0.865 137 R HN 0.581 nan 8.270 nan 0.000 0.447 138 Y N -0.786 119.525 120.300 0.018 0.000 2.532 138 Y HA 0.315 4.865 4.550 0.001 0.000 0.283 138 Y C 1.246 177.156 175.900 0.017 0.000 1.181 138 Y CA 0.065 58.174 58.100 0.015 0.000 1.256 138 Y CB 0.688 39.157 38.460 0.014 0.000 1.112 138 Y HN 0.303 nan 8.280 nan 0.000 0.521 139 G N -0.312 108.557 108.800 0.115 0.000 2.143 139 G HA2 -0.240 3.720 3.960 0.001 0.000 0.249 139 G HA3 -0.240 3.720 3.960 0.001 0.000 0.249 139 G C 0.741 175.690 174.900 0.082 0.000 0.981 139 G CA -0.041 45.110 45.100 0.085 0.000 0.665 139 G HN 0.757 nan 8.290 nan 0.000 0.528 140 G N -0.444 108.415 108.800 0.098 0.000 2.527 140 G HA2 0.434 4.394 3.960 0.001 0.000 0.248 140 G HA3 0.434 4.394 3.960 0.001 0.000 0.248 140 G C -0.263 174.676 174.900 0.066 0.000 1.231 140 G CA 0.364 45.514 45.100 0.083 0.000 0.838 140 G HN 0.284 nan 8.290 nan 0.000 0.570 141 D N 0.612 121.046 120.400 0.058 0.000 2.336 141 D HA 0.137 4.777 4.640 0.001 0.000 0.249 141 D C 1.180 177.515 176.300 0.057 0.000 1.213 141 D CA -0.417 53.614 54.000 0.052 0.000 0.870 141 D CB 1.228 42.055 40.800 0.045 0.000 1.076 141 D HN 0.193 nan 8.370 nan 0.000 0.483 142 V N 1.640 121.588 119.914 0.057 0.000 3.319 142 V HA 0.100 4.220 4.120 0.001 0.000 0.317 142 V C 1.698 177.823 176.094 0.052 0.000 1.411 142 V CA 0.476 62.812 62.300 0.060 0.000 1.112 142 V CB -0.413 31.449 31.823 0.064 0.000 1.031 142 V HN 0.465 nan 8.190 nan 0.000 0.448 143 S N 0.814 116.542 115.700 0.047 0.000 2.419 143 S HA -0.162 4.308 4.470 0.001 0.000 0.235 143 S C 1.696 176.323 174.600 0.045 0.000 1.019 143 S CA 1.255 59.479 58.200 0.039 0.000 0.982 143 S CB -0.467 62.755 63.200 0.036 0.000 0.789 143 S HN 0.581 nan 8.310 nan 0.000 0.490 144 K N 0.836 121.275 120.400 0.066 0.000 2.404 144 K HA 0.357 4.677 4.320 0.001 0.000 0.194 144 K C 1.443 178.119 176.600 0.127 0.000 1.023 144 K CA 0.204 56.550 56.287 0.100 0.000 1.094 144 K CB -0.094 32.471 32.500 0.109 0.000 0.841 144 K HN 0.498 nan 8.250 nan 0.000 0.523 145 L N 0.309 121.576 121.223 0.074 0.000 2.556 145 L HA 0.129 4.470 4.340 0.001 0.000 0.226 145 L C 0.777 177.608 176.870 -0.064 0.000 1.089 145 L CA -0.119 54.746 54.840 0.041 0.000 0.864 145 L CB 0.314 42.416 42.059 0.071 0.000 1.067 145 L HN -0.195 nan 8.230 nan 0.000 0.477 146 V N -4.210 115.679 119.914 -0.042 0.000 3.078 146 V HA 0.667 4.787 4.120 0.001 0.000 0.311 146 V C -2.791 173.271 176.094 -0.054 0.000 1.138 146 V CA -2.166 60.101 62.300 -0.055 0.000 1.007 146 V CB 2.027 33.846 31.823 -0.006 0.000 1.045 146 V HN -0.195 nan 8.190 nan 0.000 0.432 147 P HA 0.363 nan 4.420 nan 0.000 0.274 147 P C -2.432 174.847 177.300 -0.036 0.000 1.246 147 P CA -1.534 61.537 63.100 -0.049 0.000 0.795 147 P CB 0.616 32.288 31.700 -0.047 0.000 1.006 148 P HA -0.217 nan 4.420 nan 0.000 0.216 148 P C 1.566 178.848 177.300 -0.029 0.000 1.153 148 P CA 2.408 65.493 63.100 -0.025 0.000 0.858 148 P CB -0.483 31.200 31.700 -0.028 0.000 0.789 149 A N -1.217 121.578 122.820 -0.041 0.000 1.908 149 A HA -0.200 4.120 4.320 0.001 0.000 0.218 149 A C 2.252 179.789 177.584 -0.077 0.000 1.181 149 A CA 2.446 54.451 52.037 -0.054 0.000 0.627 149 A CB -1.813 17.150 19.000 -0.062 0.000 0.818 149 A HN 0.168 nan 8.150 nan 0.000 0.445 150 T N -0.222 114.284 114.554 -0.080 0.000 2.857 150 T HA -0.066 4.284 4.350 0.001 0.000 0.266 150 T C 1.813 176.491 174.700 -0.036 0.000 1.048 150 T CA 1.299 63.339 62.100 -0.101 0.000 1.139 150 T CB -0.295 68.531 68.868 -0.070 0.000 0.874 150 T HN 0.283 nan 8.240 nan 0.000 0.455 151 L N 1.345 122.562 121.223 -0.010 0.000 2.017 151 L HA -0.016 4.324 4.340 0.001 0.000 0.208 151 L C 2.483 179.370 176.870 0.028 0.000 1.073 151 L CA 1.726 56.577 54.840 0.019 0.000 0.745 151 L CB -0.403 41.664 42.059 0.014 0.000 0.894 151 L HN 0.071 nan 8.230 nan 0.000 0.432 152 R N -0.946 119.560 120.500 0.011 0.000 2.081 152 R HA -0.118 4.222 4.340 0.001 0.000 0.235 152 R C 2.215 178.541 176.300 0.043 0.000 1.131 152 R CA 1.280 57.392 56.100 0.020 0.000 0.960 152 R CB -0.590 29.713 30.300 0.004 0.000 0.856 152 R HN 0.519 nan 8.270 nan 0.000 0.436 153 A N 1.003 123.838 122.820 0.024 0.000 1.933 153 A HA -0.113 4.207 4.320 0.001 0.000 0.218 153 A C 2.144 179.897 177.584 0.281 0.000 1.175 153 A CA 1.065 53.152 52.037 0.082 0.000 0.628 153 A CB -0.423 18.474 19.000 -0.172 0.000 0.814 153 A HN 0.178 nan 8.150 nan 0.000 0.444 154 L N -0.781 120.589 121.223 0.245 0.000 2.056 154 L HA -0.180 4.161 4.340 0.001 0.000 0.207 154 L C 2.569 179.526 176.870 0.146 0.000 1.078 154 L CA 1.590 56.598 54.840 0.280 0.000 0.749 154 L CB -0.364 41.812 42.059 0.194 0.000 0.901 154 L HN 0.344 nan 8.230 nan 0.000 0.433 155 K N -0.107 120.353 120.400 0.101 0.000 2.097 155 K HA -0.130 4.190 4.320 0.001 0.000 0.206 155 K C 2.197 178.833 176.600 0.060 0.000 1.049 155 K CA 1.332 57.658 56.287 0.065 0.000 0.933 155 K CB -0.213 32.316 32.500 0.049 0.000 0.717 155 K HN 0.284 nan 8.250 nan 0.000 0.442 156 A N 1.677 124.544 122.820 0.079 0.000 1.897 156 A HA -0.173 4.147 4.320 0.001 0.000 0.215 156 A C 2.063 179.684 177.584 0.062 0.000 1.181 156 A CA 1.586 53.664 52.037 0.069 0.000 0.620 156 A CB -0.275 18.773 19.000 0.080 0.000 0.821 156 A HN 0.108 nan 8.150 nan 0.000 0.443 157 K N 0.253 120.707 120.400 0.091 0.000 2.026 157 K HA 0.021 4.342 4.320 0.001 0.000 0.208 157 K C 1.482 178.057 176.600 -0.041 0.000 1.048 157 K CA 1.561 57.850 56.287 0.004 0.000 0.929 157 K CB -0.514 31.928 32.500 -0.097 0.000 0.713 157 K HN 0.426 nan 8.250 nan 0.000 0.439 158 L N -0.307 120.904 121.223 -0.020 0.000 2.591 158 L HA 0.233 4.574 4.340 0.001 0.000 0.228 158 L C 0.789 177.652 176.870 -0.012 0.000 1.133 158 L CA 0.235 55.055 54.840 -0.033 0.000 0.880 158 L CB -0.421 41.621 42.059 -0.027 0.000 1.033 158 L HN 0.522 nan 8.230 nan 0.000 0.450 159 G N 1.078 109.881 108.800 0.004 0.000 2.314 159 G HA2 -0.258 3.703 3.960 0.001 0.000 0.292 159 G HA3 -0.258 3.703 3.960 0.001 0.000 0.292 159 G C -0.030 174.878 174.900 0.013 0.000 1.059 159 G CA 0.174 45.279 45.100 0.009 0.000 0.982 159 G HN 0.482 nan 8.290 nan 0.000 0.505 160 Q N 0.000 119.812 119.800 0.020 0.000 2.315 160 Q HA 0.000 4.340 4.340 0.001 0.000 0.214 160 Q CA 0.000 55.817 55.803 0.023 0.000 1.022 160 Q CB 0.000 28.753 28.738 0.025 0.000 1.108 160 Q HN 0.000 nan 8.270 nan 0.000 0.481