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 3pr8_1_B DATA FIRST_RESID 2 DATA SEQUENCE SLKLYGFSVS NYYNXVKLAL LEKGLTFEEV TFYGGQAPQA LEVSPRGKVP DATA SEQUENCE VLETEHGFLS ETSVILDYIE QTQGGKALLP ADPFGQAKVR ELLKEIELYI DATA SEQUENCE ELPARTCYAE SFFGXSVEPL IKEKARADLL AGFATLKRNG RFAPYVAGEQ DATA SEQUENCE LTLADLXFCF SVDLANAVGK KVLNIDFLAD FPQAKALLQL XGENPHXPRI DATA SEQUENCE LADKEASXPA FXEXIRS 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.630 174.600 0.050 0.000 1.055 2 S CA 0.000 58.217 58.200 0.028 0.000 1.107 2 S CB 0.000 63.213 63.200 0.022 0.000 0.593 3 L N 0.563 121.840 121.223 0.089 0.000 2.386 3 L HA 0.656 4.997 4.340 0.001 0.000 0.271 3 L C -0.805 176.164 176.870 0.165 0.000 0.993 3 L CA -0.678 54.234 54.840 0.121 0.000 0.819 3 L CB 2.196 44.334 42.059 0.132 0.000 1.294 3 L HN 0.635 nan 8.230 nan 0.000 0.414 4 K N 3.045 123.555 120.400 0.183 0.000 2.324 4 K HA 0.608 4.929 4.320 0.001 0.000 0.253 4 K C -1.459 175.326 176.600 0.308 0.000 0.932 4 K CA -0.873 55.557 56.287 0.239 0.000 0.799 4 K CB 2.987 35.643 32.500 0.260 0.000 1.154 4 K HN 0.216 nan 8.250 nan 0.000 0.425 5 L N 3.575 124.975 121.223 0.296 0.000 2.294 5 L HA 0.370 4.710 4.340 0.001 0.000 0.283 5 L C -1.586 175.519 176.870 0.392 0.000 1.015 5 L CA -0.438 54.575 54.840 0.288 0.000 0.831 5 L CB 0.352 42.468 42.059 0.095 0.000 1.217 5 L HN 0.432 nan 8.230 nan 0.000 0.420 6 Y N 4.454 124.880 120.300 0.211 0.000 2.327 6 Y HA 0.757 5.307 4.550 0.001 0.000 0.336 6 Y C 0.982 177.081 175.900 0.331 0.000 1.035 6 Y CA 0.373 58.584 58.100 0.185 0.000 1.165 6 Y CB 1.456 39.835 38.460 -0.135 0.000 1.181 6 Y HN 0.787 nan 8.280 nan 0.000 0.494 7 G N 2.057 111.046 108.800 0.314 0.000 2.368 7 G HA2 0.352 4.313 3.960 0.001 0.000 0.269 7 G HA3 0.352 4.313 3.960 0.001 0.000 0.269 7 G C -1.908 172.656 174.900 -0.560 0.000 1.291 7 G CA -0.667 44.414 45.100 -0.032 0.000 0.903 7 G HN 0.594 nan 8.290 nan 0.000 0.483 8 F N -1.834 117.421 119.950 -1.159 0.000 2.631 8 F HA 0.809 5.337 4.527 0.000 0.000 0.308 8 F C 0.663 175.941 175.800 -0.870 0.000 1.097 8 F CA -0.525 56.925 58.000 -0.917 0.000 0.952 8 F CB 1.497 40.142 39.000 -0.593 0.000 1.307 8 F HN 0.298 nan 8.300 nan 0.000 0.450 9 S N 0.624 116.106 115.700 -0.364 0.000 2.607 9 S HA 0.006 4.477 4.470 0.001 0.000 0.224 9 S C 1.425 175.932 174.600 -0.155 0.000 0.969 9 S CA 0.597 58.715 58.200 -0.137 0.000 0.927 9 S CB -0.198 63.032 63.200 0.050 0.000 0.772 9 S HN 0.551 nan 8.310 nan 0.000 0.533 10 V N 0.918 120.723 119.914 -0.181 0.000 3.306 10 V HA 0.093 4.214 4.120 0.001 0.000 0.264 10 V C 1.166 177.008 176.094 -0.421 0.000 1.149 10 V CA 0.369 62.548 62.300 -0.202 0.000 1.143 10 V CB -0.265 31.497 31.823 -0.101 0.000 0.767 10 V HN 0.445 nan 8.190 nan 0.000 0.476 11 S N 2.370 117.566 115.700 -0.841 0.000 2.505 11 S HA 0.056 4.527 4.470 0.001 0.000 0.276 11 S C 1.532 175.925 174.600 -0.346 0.000 1.274 11 S CA -0.265 57.506 58.200 -0.715 0.000 1.053 11 S CB 0.418 62.952 63.200 -1.109 0.000 0.919 11 S HN 0.621 nan 8.310 nan 0.000 0.490 12 N N 5.420 123.985 118.700 -0.225 0.000 2.188 12 N HA -0.176 4.564 4.740 0.001 0.000 0.184 12 N C 1.190 176.538 175.510 -0.269 0.000 1.018 12 N CA 1.670 54.564 53.050 -0.259 0.000 0.858 12 N CB -0.855 37.539 38.487 -0.154 0.000 0.989 12 N HN 0.763 nan 8.380 nan 0.000 0.426 13 Y N 0.020 120.255 120.300 -0.108 0.000 2.242 13 Y HA -0.130 4.420 4.550 0.000 0.000 0.291 13 Y C 2.466 178.300 175.900 -0.110 0.000 1.137 13 Y CA 1.359 59.416 58.100 -0.071 0.000 1.181 13 Y CB -0.733 37.716 38.460 -0.018 0.000 0.989 13 Y HN 0.066 nan 8.280 nan 0.000 0.527 14 Y N 1.147 121.364 120.300 -0.138 0.000 2.165 14 Y HA -0.200 4.351 4.550 0.001 0.000 0.286 14 Y C 1.206 176.937 175.900 -0.282 0.000 1.155 14 Y CA 0.927 58.903 58.100 -0.206 0.000 1.164 14 Y CB -0.449 37.823 38.460 -0.313 0.000 0.978 14 Y HN 0.005 nan 8.280 nan 0.000 0.513 18 K N 0.590 120.674 120.400 -0.527 0.000 2.059 18 K HA -0.236 4.084 4.320 0.001 0.000 0.212 18 K C 2.085 178.499 176.600 -0.311 0.000 1.050 18 K CA 2.442 58.412 56.287 -0.529 0.000 0.927 18 K CB -0.164 32.057 32.500 -0.465 0.000 0.714 18 K HN 0.312 nan 8.250 nan 0.000 0.447 19 L N 0.781 121.906 121.223 -0.163 0.000 2.046 19 L HA -0.095 4.245 4.340 0.001 0.000 0.208 19 L C 2.183 178.999 176.870 -0.090 0.000 1.077 19 L CA 2.092 56.916 54.840 -0.026 0.000 0.747 19 L CB -0.839 41.343 42.059 0.205 0.000 0.896 19 L HN 0.281 nan 8.230 nan 0.000 0.432 20 A N -0.562 122.189 122.820 -0.114 0.000 1.883 20 A HA -0.196 4.124 4.320 0.001 0.000 0.217 20 A C 2.261 179.739 177.584 -0.177 0.000 1.186 20 A CA 2.106 54.072 52.037 -0.118 0.000 0.624 20 A CB -0.905 18.032 19.000 -0.106 0.000 0.822 20 A HN 0.495 nan 8.150 nan 0.000 0.444 21 L N -0.797 120.248 121.223 -0.297 0.000 2.056 21 L HA -0.161 4.179 4.340 0.001 0.000 0.207 21 L C 2.572 179.328 176.870 -0.190 0.000 1.078 21 L CA 1.006 55.647 54.840 -0.333 0.000 0.749 21 L CB -0.523 41.052 42.059 -0.807 0.000 0.901 21 L HN 0.361 nan 8.230 nan 0.000 0.433 22 L N -0.484 120.606 121.223 -0.222 0.000 2.056 22 L HA -0.198 4.142 4.340 0.001 0.000 0.207 22 L C 2.613 179.178 176.870 -0.509 0.000 1.078 22 L CA 1.035 55.666 54.840 -0.348 0.000 0.749 22 L CB -0.383 41.372 42.059 -0.506 0.000 0.901 22 L HN 0.238 nan 8.230 nan 0.000 0.433 23 E N 0.816 120.828 120.200 -0.313 0.000 2.153 23 E HA -0.202 4.149 4.350 0.001 0.000 0.194 23 E C 1.860 178.438 176.600 -0.037 0.000 0.988 23 E CA 1.359 57.706 56.400 -0.088 0.000 0.811 23 E CB 0.073 29.770 29.700 -0.004 0.000 0.746 23 E HN 0.267 nan 8.360 nan 0.000 0.466 24 K N -1.147 119.211 120.400 -0.069 0.000 2.487 24 K HA 0.156 4.476 4.320 0.001 0.000 0.192 24 K C 0.795 177.387 176.600 -0.014 0.000 1.027 24 K CA 0.478 56.742 56.287 -0.039 0.000 1.054 24 K CB 0.326 32.793 32.500 -0.056 0.000 0.824 24 K HN 0.262 nan 8.250 nan 0.000 0.510 25 G N 1.824 110.619 108.800 -0.010 0.000 2.176 25 G HA2 -0.262 3.698 3.960 0.001 0.000 0.252 25 G HA3 -0.262 3.698 3.960 0.001 0.000 0.252 25 G C -0.139 174.786 174.900 0.041 0.000 1.024 25 G CA -0.144 44.972 45.100 0.027 0.000 0.755 25 G HN 0.152 nan 8.290 nan 0.000 0.507 26 L N 0.788 122.043 121.223 0.054 0.000 2.350 26 L HA 0.458 4.798 4.340 0.001 0.000 0.275 26 L C 0.981 177.974 176.870 0.205 0.000 1.099 26 L CA -0.624 54.271 54.840 0.092 0.000 0.808 26 L CB 1.274 43.362 42.059 0.047 0.000 1.149 26 L HN 0.107 nan 8.230 nan 0.000 0.442 27 T N 3.653 118.294 114.554 0.144 0.000 2.851 27 T HA 0.471 4.821 4.350 0.001 0.000 0.298 27 T C -0.513 174.329 174.700 0.237 0.000 0.977 27 T CA 0.067 62.237 62.100 0.117 0.000 1.126 27 T CB 0.072 68.965 68.868 0.041 0.000 0.916 27 T HN 0.383 nan 8.240 nan 0.000 0.529 28 F N -0.089 119.849 119.950 -0.019 0.000 2.668 28 F HA 0.684 5.211 4.527 0.001 0.000 0.309 28 F C -0.866 174.929 175.800 -0.009 0.000 1.117 28 F CA -1.466 56.527 58.000 -0.012 0.000 0.951 28 F CB 1.469 40.456 39.000 -0.023 0.000 1.323 28 F HN 0.438 nan 8.300 nan 0.000 0.451 29 E N 1.287 121.528 120.200 0.068 0.000 2.179 29 E HA 0.327 4.677 4.350 0.001 0.000 0.275 29 E C -1.261 175.397 176.600 0.096 0.000 0.945 29 E CA -0.591 55.793 56.400 -0.027 0.000 0.792 29 E CB 1.406 31.104 29.700 -0.003 0.000 1.125 29 E HN 0.767 nan 8.360 nan 0.000 0.397 30 E N 2.238 122.462 120.200 0.038 0.000 2.249 30 E HA 0.317 4.668 4.350 0.001 0.000 0.280 30 E C -1.062 175.544 176.600 0.010 0.000 1.016 30 E CA -0.684 55.804 56.400 0.146 0.000 0.830 30 E CB 2.014 31.833 29.700 0.200 0.000 1.081 30 E HN 0.184 nan 8.360 nan 0.000 0.395 31 V N 3.061 122.937 119.914 -0.063 0.000 2.483 31 V HA 0.146 4.266 4.120 0.001 0.000 0.297 31 V C -0.051 175.937 176.094 -0.177 0.000 1.027 31 V CA -0.848 61.290 62.300 -0.271 0.000 0.855 31 V CB 1.865 33.175 31.823 -0.854 0.000 0.995 31 V HN 0.706 nan 8.190 nan 0.000 0.424 32 T N 6.280 120.755 114.554 -0.131 0.000 2.817 32 T HA 0.406 4.757 4.350 0.001 0.000 0.295 32 T C -0.687 173.949 174.700 -0.106 0.000 0.958 32 T CA 0.633 62.633 62.100 -0.166 0.000 1.157 32 T CB -0.252 68.527 68.868 -0.150 0.000 0.898 32 T HN 0.499 nan 8.240 nan 0.000 0.536 33 F N 3.307 123.026 119.950 -0.384 0.000 2.622 33 F HA 0.379 4.907 4.527 0.001 0.000 0.318 33 F C -1.217 174.436 175.800 -0.245 0.000 1.135 33 F CA -1.292 56.586 58.000 -0.203 0.000 1.015 33 F CB 1.090 40.136 39.000 0.078 0.000 1.275 33 F HN 0.502 nan 8.300 nan 0.000 0.457 34 Y N 4.266 124.220 120.300 -0.578 0.000 2.467 34 Y HA 0.456 5.007 4.550 0.001 0.000 0.250 34 Y C 1.476 177.036 175.900 -0.567 0.000 1.155 34 Y CA 0.177 57.999 58.100 -0.463 0.000 1.249 34 Y CB 0.260 38.457 38.460 -0.438 0.000 1.146 34 Y HN 0.956 nan 8.280 nan 0.000 0.524 35 G N 0.575 108.623 108.800 -1.253 0.000 2.550 35 G HA2 0.088 4.048 3.960 0.001 0.000 0.277 35 G HA3 0.088 4.048 3.960 0.001 0.000 0.277 35 G C 0.496 175.217 174.900 -0.299 0.000 1.190 35 G CA 0.003 44.665 45.100 -0.730 0.000 0.971 35 G HN 1.275 nan 8.290 nan 0.000 0.559 36 G N -3.024 105.710 108.800 -0.110 0.000 2.685 36 G HA2 0.262 4.223 3.960 0.001 0.000 0.387 36 G HA3 0.262 4.223 3.960 0.001 0.000 0.387 36 G C 0.240 175.122 174.900 -0.030 0.000 1.324 36 G CA 0.842 45.905 45.100 -0.060 0.000 0.878 36 G HN 1.458 nan 8.290 nan 0.000 0.527 37 Q N -0.383 119.402 119.800 -0.025 0.000 2.280 37 Q HA 0.463 4.803 4.340 0.001 0.000 0.201 37 Q C 1.459 177.456 176.000 -0.006 0.000 0.890 37 Q CA 0.748 56.545 55.803 -0.011 0.000 0.947 37 Q CB 0.462 29.192 28.738 -0.014 0.000 1.081 37 Q HN 1.293 nan 8.270 nan 0.000 0.502 38 A N 2.823 125.639 122.820 -0.007 0.000 2.511 38 A HA 0.169 4.489 4.320 0.001 0.000 0.242 38 A C -1.192 176.404 177.584 0.020 0.000 1.069 38 A CA -0.860 51.179 52.037 0.005 0.000 0.763 38 A CB 0.152 19.156 19.000 0.006 0.000 1.001 38 A HN -0.006 nan 8.150 nan 0.000 0.498 39 P HA -0.231 nan 4.420 nan 0.000 0.216 39 P C 1.312 178.631 177.300 0.033 0.000 1.150 39 P CA 1.586 64.698 63.100 0.021 0.000 0.843 39 P CB 0.143 31.853 31.700 0.017 0.000 0.787 40 Q N -0.715 119.112 119.800 0.046 0.000 2.172 40 Q HA -0.069 4.272 4.340 0.001 0.000 0.200 40 Q C 2.120 178.177 176.000 0.094 0.000 0.964 40 Q CA 1.397 57.238 55.803 0.063 0.000 0.855 40 Q CB -0.385 28.398 28.738 0.075 0.000 0.918 40 Q HN 0.118 nan 8.270 nan 0.000 0.444 41 A N 0.364 123.259 122.820 0.125 0.000 1.897 41 A HA -0.087 4.233 4.320 0.001 0.000 0.215 41 A C 1.921 179.596 177.584 0.151 0.000 1.181 41 A CA 0.737 52.913 52.037 0.231 0.000 0.620 41 A CB -0.504 18.567 19.000 0.119 0.000 0.821 41 A HN 0.399 nan 8.150 nan 0.000 0.443 42 L N -0.306 120.957 121.223 0.066 0.000 2.275 42 L HA -0.135 4.205 4.340 0.001 0.000 0.215 42 L C 2.354 179.219 176.870 -0.009 0.000 1.119 42 L CA 0.826 55.682 54.840 0.027 0.000 0.790 42 L CB -0.450 41.619 42.059 0.016 0.000 0.919 42 L HN 0.401 nan 8.230 nan 0.000 0.443 43 E N -0.218 119.974 120.200 -0.014 0.000 2.204 43 E HA -0.139 4.211 4.350 0.001 0.000 0.194 43 E C 2.225 178.740 176.600 -0.141 0.000 0.989 43 E CA 1.084 57.461 56.400 -0.038 0.000 0.824 43 E CB 0.133 29.828 29.700 -0.007 0.000 0.756 43 E HN 0.371 nan 8.360 nan 0.000 0.477 44 V N -0.163 119.584 119.914 -0.278 0.000 2.492 44 V HA 0.011 4.131 4.120 0.001 0.000 0.241 44 V C 1.129 176.878 176.094 -0.575 0.000 1.041 44 V CA 0.624 62.452 62.300 -0.786 0.000 1.057 44 V CB 0.516 31.677 31.823 -1.103 0.000 0.711 44 V HN -0.032 nan 8.190 nan 0.000 0.468 45 S N 0.432 116.004 115.700 -0.212 0.000 2.707 45 S HA 0.421 4.892 4.470 0.001 0.000 0.312 45 S C -1.918 172.672 174.600 -0.017 0.000 1.116 45 S CA -1.244 56.908 58.200 -0.079 0.000 1.078 45 S CB 1.916 65.171 63.200 0.091 0.000 0.997 45 S HN 0.164 nan 8.310 nan 0.000 0.477 46 P HA 0.009 nan 4.420 nan 0.000 0.223 46 P C 0.872 178.168 177.300 -0.007 0.000 1.151 46 P CA 0.496 63.586 63.100 -0.017 0.000 0.787 46 P CB 0.243 31.931 31.700 -0.020 0.000 0.788 47 R N -0.209 120.288 120.500 -0.005 0.000 2.362 47 R HA 0.321 4.662 4.340 0.001 0.000 0.227 47 R C 1.219 177.523 176.300 0.006 0.000 0.905 47 R CA 0.589 56.687 56.100 -0.005 0.000 1.067 47 R CB -0.960 29.331 30.300 -0.017 0.000 1.078 47 R HN 0.153 nan 8.270 nan 0.000 0.516 48 G N 1.050 109.866 108.800 0.026 0.000 2.143 48 G HA2 -0.263 3.698 3.960 0.001 0.000 0.248 48 G HA3 -0.263 3.698 3.960 0.001 0.000 0.248 48 G C -0.383 174.545 174.900 0.046 0.000 0.991 48 G CA 0.393 45.517 45.100 0.039 0.000 0.689 48 G HN 0.225 nan 8.290 nan 0.000 0.522 49 K N -0.418 120.013 120.400 0.052 0.000 2.090 49 K HA 0.724 5.045 4.320 0.001 0.000 0.249 49 K C 0.094 176.766 176.600 0.121 0.000 0.995 49 K CA -0.682 55.632 56.287 0.046 0.000 0.914 49 K CB 2.226 34.706 32.500 -0.033 0.000 1.057 49 K HN 0.103 nan 8.250 nan 0.000 0.462 50 V N 3.218 123.199 119.914 0.113 0.000 2.680 50 V HA 0.366 4.487 4.120 0.001 0.000 0.309 50 V C -2.071 174.075 176.094 0.087 0.000 1.052 50 V CA -1.717 60.686 62.300 0.173 0.000 0.908 50 V CB 2.144 34.077 31.823 0.184 0.000 1.001 50 V HN 0.740 nan 8.190 nan 0.000 0.431 51 P HA 0.577 nan 4.420 nan 0.000 0.284 51 P C -1.548 175.836 177.300 0.140 0.000 1.287 51 P CA -0.502 62.729 63.100 0.218 0.000 0.824 51 P CB 2.066 33.900 31.700 0.223 0.000 1.180 52 V N 0.664 120.670 119.914 0.153 0.000 2.709 52 V HA 0.314 4.434 4.120 0.001 0.000 0.308 52 V C -0.158 176.000 176.094 0.107 0.000 1.062 52 V CA -0.774 61.544 62.300 0.029 0.000 0.901 52 V CB 1.811 33.501 31.823 -0.221 0.000 1.003 52 V HN 0.412 nan 8.190 nan 0.000 0.425 53 L N 3.303 124.573 121.223 0.077 0.000 2.295 53 L HA 0.581 4.921 4.340 0.001 0.000 0.285 53 L C 0.019 176.952 176.870 0.105 0.000 1.035 53 L CA 0.215 55.117 54.840 0.102 0.000 0.806 53 L CB 1.410 43.487 42.059 0.030 0.000 1.214 53 L HN 0.825 nan 8.230 nan 0.000 0.426 54 E N 2.845 123.127 120.200 0.137 0.000 2.146 54 E HA 0.435 4.786 4.350 0.001 0.000 0.282 54 E C -0.805 175.744 176.600 -0.084 0.000 0.989 54 E CA -0.410 55.939 56.400 -0.085 0.000 0.799 54 E CB 0.864 30.513 29.700 -0.084 0.000 1.088 54 E HN 0.773 nan 8.360 nan 0.000 0.397 55 T N 0.086 114.537 114.554 -0.172 0.000 2.905 55 T HA 0.188 4.538 4.350 0.001 0.000 0.283 55 T C 1.032 175.623 174.700 -0.181 0.000 1.031 55 T CA -0.736 61.306 62.100 -0.096 0.000 1.002 55 T CB 1.369 70.218 68.868 -0.032 0.000 1.200 55 T HN 0.595 nan 8.240 nan 0.000 0.560 56 E N -0.429 119.646 120.200 -0.209 0.000 2.267 56 E HA -0.231 4.120 4.350 0.001 0.000 0.197 56 E C 0.990 177.337 176.600 -0.421 0.000 0.998 56 E CA 1.144 57.342 56.400 -0.337 0.000 0.830 56 E CB -0.131 29.321 29.700 -0.414 0.000 0.751 56 E HN 0.686 nan 8.360 nan 0.000 0.491 57 H N -0.886 118.123 119.070 -0.101 0.000 2.575 57 H HA 0.301 4.857 4.556 0.001 0.000 0.267 57 H C 1.040 176.270 175.328 -0.162 0.000 0.966 57 H CA 0.769 56.754 56.048 -0.106 0.000 1.165 57 H CB 1.178 30.897 29.762 -0.072 0.000 1.433 57 H HN 0.286 nan 8.280 nan 0.000 0.544 58 G N 0.421 109.113 108.800 -0.180 0.000 2.343 58 G HA2 -0.083 3.878 3.960 0.001 0.000 0.562 58 G HA3 -0.083 3.878 3.960 0.001 0.000 0.562 58 G C -1.446 173.243 174.900 -0.352 0.000 1.269 58 G CA -1.024 43.897 45.100 -0.299 0.000 1.011 58 G HN 0.034 nan 8.290 nan 0.000 0.498 59 F N 0.105 119.957 119.950 -0.163 0.000 2.384 59 F HA 0.748 5.276 4.527 0.001 0.000 0.338 59 F C 0.944 176.628 175.800 -0.194 0.000 1.103 59 F CA -0.518 57.353 58.000 -0.215 0.000 1.157 59 F CB 1.517 40.355 39.000 -0.269 0.000 1.167 59 F HN 0.338 nan 8.300 nan 0.000 0.529 60 L N 2.871 124.093 121.223 -0.002 0.000 2.362 60 L HA 0.488 4.829 4.340 0.001 0.000 0.275 60 L C -0.185 176.662 176.870 -0.039 0.000 0.998 60 L CA -0.560 54.237 54.840 -0.071 0.000 0.820 60 L CB 1.986 43.935 42.059 -0.184 0.000 1.270 60 L HN 0.767 nan 8.230 nan 0.000 0.415 61 S N 2.108 117.784 115.700 -0.041 0.000 2.747 61 S HA 0.698 5.169 4.470 0.001 0.000 0.300 61 S C -0.931 173.649 174.600 -0.034 0.000 1.121 61 S CA -0.543 57.636 58.200 -0.034 0.000 0.995 61 S CB 1.988 65.164 63.200 -0.039 0.000 1.113 61 S HN 0.597 nan 8.310 nan 0.000 0.547 62 E N -0.291 119.884 120.200 -0.041 0.000 7.486 62 E HA -0.102 4.249 4.350 0.001 0.000 0.266 62 E C 0.450 177.039 176.600 -0.018 0.000 0.825 62 E CA 0.587 56.954 56.400 -0.055 0.000 1.529 62 E CB -1.739 27.933 29.700 -0.048 0.000 0.910 62 E HN 0.814 nan 8.360 nan 0.000 0.263 63 T N 0.975 115.530 114.554 0.001 0.000 2.665 63 T HA -0.245 4.106 4.350 0.001 0.000 0.268 63 T C 1.883 176.618 174.700 0.058 0.000 1.035 63 T CA 2.375 64.517 62.100 0.071 0.000 1.151 63 T CB -0.114 68.888 68.868 0.224 0.000 0.862 63 T HN 0.624 nan 8.240 nan 0.000 0.438 64 S N 1.072 116.806 115.700 0.057 0.000 2.382 64 S HA -0.093 4.377 4.470 0.001 0.000 0.228 64 S C 2.169 176.785 174.600 0.027 0.000 1.027 64 S CA 1.170 59.394 58.200 0.040 0.000 0.991 64 S CB -0.894 62.325 63.200 0.031 0.000 0.823 64 S HN 0.320 nan 8.310 nan 0.000 0.469 65 V N 2.061 121.986 119.914 0.019 0.000 2.358 65 V HA -0.073 4.047 4.120 0.001 0.000 0.246 65 V C 2.462 178.587 176.094 0.052 0.000 1.047 65 V CA 1.727 64.041 62.300 0.024 0.000 1.035 65 V CB -0.767 31.057 31.823 0.001 0.000 0.658 65 V HN 0.471 nan 8.190 nan 0.000 0.452 66 I N -0.347 120.246 120.570 0.038 0.000 2.226 66 I HA -0.259 3.911 4.170 0.001 0.000 0.245 66 I C 2.317 178.486 176.117 0.086 0.000 1.100 66 I CA 1.586 62.923 61.300 0.061 0.000 1.374 66 I CB -0.363 37.650 38.000 0.022 0.000 1.057 66 I HN 0.237 nan 8.210 nan 0.000 0.413 67 L N 0.093 121.342 121.223 0.043 0.000 2.046 67 L HA -0.238 4.102 4.340 0.001 0.000 0.208 67 L C 2.177 179.060 176.870 0.023 0.000 1.077 67 L CA 1.265 56.117 54.840 0.019 0.000 0.747 67 L CB -0.726 41.337 42.059 0.007 0.000 0.896 67 L HN 0.251 nan 8.230 nan 0.000 0.432 68 D N -0.876 119.546 120.400 0.038 0.000 2.117 68 D HA -0.234 4.406 4.640 0.001 0.000 0.197 68 D C 1.903 178.229 176.300 0.043 0.000 0.987 68 D CA 1.225 55.241 54.000 0.028 0.000 0.829 68 D CB -0.197 40.622 40.800 0.031 0.000 0.961 68 D HN 0.295 nan 8.370 nan 0.000 0.460 69 Y N 1.310 121.593 120.300 -0.027 0.000 2.145 69 Y HA -0.182 4.369 4.550 0.001 0.000 0.286 69 Y C 2.199 178.084 175.900 -0.026 0.000 1.145 69 Y CA 1.293 59.378 58.100 -0.024 0.000 1.148 69 Y CB -0.433 38.016 38.460 -0.018 0.000 0.981 69 Y HN -0.091 nan 8.280 nan 0.000 0.507 70 I N 0.154 120.713 120.570 -0.019 0.000 2.163 70 I HA -0.320 3.851 4.170 0.001 0.000 0.243 70 I C 2.364 178.389 176.117 -0.154 0.000 1.085 70 I CA 1.651 62.886 61.300 -0.109 0.000 1.347 70 I CB -0.435 37.544 38.000 -0.034 0.000 1.044 70 I HN 0.225 nan 8.210 nan 0.000 0.408 71 E N 0.275 120.413 120.200 -0.103 0.000 2.118 71 E HA -0.292 4.059 4.350 0.001 0.000 0.195 71 E C 2.042 178.568 176.600 -0.123 0.000 0.992 71 E CA 1.244 57.586 56.400 -0.097 0.000 0.804 71 E CB -0.288 29.372 29.700 -0.067 0.000 0.741 71 E HN 0.586 nan 8.360 nan 0.000 0.458 72 Q N -0.070 119.633 119.800 -0.162 0.000 2.245 72 Q HA -0.069 4.272 4.340 0.001 0.000 0.201 72 Q C 1.595 177.470 176.000 -0.207 0.000 0.955 72 Q CA 1.610 57.317 55.803 -0.160 0.000 0.870 72 Q CB 0.285 28.939 28.738 -0.140 0.000 0.945 72 Q HN 0.347 nan 8.270 nan 0.000 0.461 73 T N -2.933 111.430 114.554 -0.319 0.000 2.969 73 T HA 0.199 4.549 4.350 0.001 0.000 0.250 73 T C 0.608 175.189 174.700 -0.198 0.000 1.021 73 T CA -0.443 61.469 62.100 -0.314 0.000 1.003 73 T CB 0.434 68.959 68.868 -0.572 0.000 1.040 73 T HN -0.040 nan 8.240 nan 0.000 0.492 74 Q N 1.341 121.036 119.800 -0.174 0.000 2.226 74 Q HA 0.643 4.983 4.340 0.001 0.000 0.256 74 Q C 0.416 176.371 176.000 -0.074 0.000 0.962 74 Q CA -0.507 55.233 55.803 -0.105 0.000 0.887 74 Q CB 1.411 30.095 28.738 -0.091 0.000 1.282 74 Q HN 0.440 nan 8.270 nan 0.000 0.449 75 G N -0.644 108.127 108.800 -0.049 0.000 2.634 75 G HA2 0.524 4.484 3.960 0.001 0.000 0.255 75 G HA3 0.524 4.484 3.960 0.001 0.000 0.255 75 G C 0.066 174.946 174.900 -0.033 0.000 1.205 75 G CA 0.412 45.490 45.100 -0.036 0.000 0.884 75 G HN 0.768 nan 8.290 nan 0.000 0.549 76 G N -0.945 107.839 108.800 -0.027 0.000 2.408 76 G HA2 0.036 3.996 3.960 0.001 0.000 0.682 76 G HA3 0.036 3.996 3.960 0.001 0.000 0.682 76 G C -0.190 174.693 174.900 -0.028 0.000 1.303 76 G CA -0.206 44.881 45.100 -0.023 0.000 0.966 76 G HN 0.756 nan 8.290 nan 0.000 0.560 77 K N 0.426 120.811 120.400 -0.024 0.000 2.491 77 K HA 0.448 4.769 4.320 0.001 0.000 0.279 77 K C 0.937 177.511 176.600 -0.044 0.000 1.026 77 K CA 0.417 56.686 56.287 -0.030 0.000 1.070 77 K CB 0.162 32.648 32.500 -0.023 0.000 0.887 77 K HN 1.417 nan 8.250 nan 0.000 0.481 78 A N 5.126 127.917 122.820 -0.047 0.000 2.488 78 A HA 0.163 4.483 4.320 0.001 0.000 0.249 78 A C 0.511 178.054 177.584 -0.068 0.000 1.083 78 A CA -0.154 51.850 52.037 -0.055 0.000 0.768 78 A CB 0.045 19.015 19.000 -0.050 0.000 1.017 78 A HN 0.876 nan 8.150 nan 0.000 0.496 79 L N 2.658 123.839 121.223 -0.070 0.000 2.965 79 L HA 0.329 4.669 4.340 0.001 0.000 0.254 79 L C -0.598 176.225 176.870 -0.079 0.000 1.220 79 L CA 0.235 55.027 54.840 -0.081 0.000 1.023 79 L CB -0.634 41.382 42.059 -0.072 0.000 1.355 79 L HN 0.551 nan 8.230 nan 0.000 0.545 80 L N -0.337 120.844 121.223 -0.070 0.000 2.415 80 L HA 0.587 4.928 4.340 0.001 0.000 0.256 80 L C -2.303 174.532 176.870 -0.057 0.000 1.010 80 L CA -1.772 53.029 54.840 -0.065 0.000 0.826 80 L CB 2.436 44.462 42.059 -0.056 0.000 1.405 80 L HN -0.165 nan 8.230 nan 0.000 0.410 81 P HA 0.164 nan 4.420 nan 0.000 0.274 81 P C -0.052 177.233 177.300 -0.025 0.000 1.256 81 P CA -0.428 62.651 63.100 -0.035 0.000 0.795 81 P CB 0.992 32.678 31.700 -0.024 0.000 1.038 82 A N 0.162 122.973 122.820 -0.016 0.000 2.067 82 A HA -0.008 4.312 4.320 0.001 0.000 0.217 82 A C 0.802 178.386 177.584 0.000 0.000 1.156 82 A CA 0.638 52.669 52.037 -0.011 0.000 0.683 82 A CB -0.793 18.201 19.000 -0.009 0.000 0.808 82 A HN 0.706 nan 8.150 nan 0.000 0.455 83 D N -0.527 119.881 120.400 0.013 0.000 2.210 83 D HA 0.214 4.854 4.640 0.001 0.000 0.249 83 D C -2.248 174.078 176.300 0.044 0.000 1.078 83 D CA -1.635 52.386 54.000 0.035 0.000 0.875 83 D CB 1.261 42.094 40.800 0.056 0.000 1.175 83 D HN 0.024 nan 8.370 nan 0.000 0.440 84 P HA -0.128 nan 4.420 nan 0.000 0.219 84 P C 1.457 178.798 177.300 0.069 0.000 1.150 84 P CA 0.568 63.696 63.100 0.047 0.000 0.814 84 P CB -0.023 31.707 31.700 0.050 0.000 0.787 85 F N 1.603 121.549 119.950 -0.008 0.000 2.146 85 F HA 0.009 4.536 4.527 0.001 0.000 0.298 85 F C 2.392 178.187 175.800 -0.009 0.000 1.096 85 F CA 1.970 59.967 58.000 -0.006 0.000 1.275 85 F CB -0.985 38.012 39.000 -0.004 0.000 1.008 85 F HN -0.107 nan 8.300 nan 0.000 0.480 86 G N -0.484 108.366 108.800 0.084 0.000 2.418 86 G HA2 -0.261 3.699 3.960 0.001 0.000 0.217 86 G HA3 -0.261 3.699 3.960 0.001 0.000 0.217 86 G C 1.468 176.311 174.900 -0.095 0.000 1.158 86 G CA 0.832 45.926 45.100 -0.010 0.000 0.771 86 G HN 0.447 nan 8.290 nan 0.000 0.545 87 Q N 0.258 120.014 119.800 -0.073 0.000 2.084 87 Q HA -0.038 4.303 4.340 0.001 0.000 0.202 87 Q C 3.010 178.933 176.000 -0.127 0.000 0.978 87 Q CA 1.303 57.056 55.803 -0.083 0.000 0.844 87 Q CB -0.303 28.404 28.738 -0.053 0.000 0.898 87 Q HN 0.482 nan 8.270 nan 0.000 0.426 88 A N 1.304 124.013 122.820 -0.186 0.000 1.933 88 A HA -0.178 4.142 4.320 0.001 0.000 0.218 88 A C 1.990 179.406 177.584 -0.281 0.000 1.175 88 A CA 1.179 53.078 52.037 -0.230 0.000 0.628 88 A CB -0.192 18.639 19.000 -0.282 0.000 0.814 88 A HN 0.056 nan 8.150 nan 0.000 0.444 89 K N -0.201 119.970 120.400 -0.382 0.000 2.097 89 K HA -0.047 4.273 4.320 0.001 0.000 0.205 89 K C 2.000 178.502 176.600 -0.162 0.000 1.050 89 K CA 1.254 57.362 56.287 -0.299 0.000 0.938 89 K CB -0.806 31.522 32.500 -0.288 0.000 0.718 89 K HN 0.360 nan 8.250 nan 0.000 0.442 90 V N 1.411 121.243 119.914 -0.137 0.000 2.295 90 V HA -0.247 3.874 4.120 0.001 0.000 0.246 90 V C 2.396 178.442 176.094 -0.079 0.000 1.049 90 V CA 1.731 63.973 62.300 -0.098 0.000 1.024 90 V CB -0.432 31.339 31.823 -0.086 0.000 0.648 90 V HN 0.306 nan 8.190 nan 0.000 0.447 91 R N -0.339 120.111 120.500 -0.083 0.000 2.115 91 R HA -0.157 4.184 4.340 0.001 0.000 0.230 91 R C 2.375 178.644 176.300 -0.052 0.000 1.111 91 R CA 1.416 57.480 56.100 -0.060 0.000 0.976 91 R CB -0.277 29.988 30.300 -0.058 0.000 0.870 91 R HN 0.635 nan 8.270 nan 0.000 0.445 92 E N 1.159 121.318 120.200 -0.069 0.000 2.051 92 E HA -0.195 4.155 4.350 0.001 0.000 0.192 92 E C 1.915 178.508 176.600 -0.012 0.000 0.991 92 E CA 1.044 57.420 56.400 -0.040 0.000 0.799 92 E CB 0.020 29.683 29.700 -0.060 0.000 0.748 92 E HN 0.260 nan 8.360 nan 0.000 0.449 93 L N 0.815 122.021 121.223 -0.027 0.000 2.046 93 L HA -0.198 4.143 4.340 0.001 0.000 0.208 93 L C 2.753 179.623 176.870 0.001 0.000 1.077 93 L CA 0.908 55.742 54.840 -0.009 0.000 0.747 93 L CB -0.374 41.656 42.059 -0.049 0.000 0.896 93 L HN 0.286 nan 8.230 nan 0.000 0.432 94 L N -0.037 121.178 121.223 -0.013 0.000 2.017 94 L HA -0.259 4.082 4.340 0.001 0.000 0.208 94 L C 2.671 179.533 176.870 -0.014 0.000 1.073 94 L CA 1.568 56.408 54.840 -0.001 0.000 0.745 94 L CB -0.161 41.896 42.059 -0.003 0.000 0.894 94 L HN 0.135 nan 8.230 nan 0.000 0.432 95 K N 0.113 120.496 120.400 -0.029 0.000 2.057 95 K HA -0.213 4.107 4.320 0.001 0.000 0.207 95 K C 1.915 178.426 176.600 -0.147 0.000 1.049 95 K CA 1.842 58.087 56.287 -0.070 0.000 0.931 95 K CB -0.058 32.412 32.500 -0.051 0.000 0.714 95 K HN 0.442 nan 8.250 nan 0.000 0.440 96 E N -0.086 120.082 120.200 -0.053 0.000 2.106 96 E HA -0.133 4.217 4.350 0.001 0.000 0.192 96 E C 1.952 178.523 176.600 -0.047 0.000 0.984 96 E CA 1.334 57.738 56.400 0.008 0.000 0.806 96 E CB -0.071 29.753 29.700 0.207 0.000 0.750 96 E HN 0.331 nan 8.360 nan 0.000 0.458 97 I N 1.070 121.627 120.570 -0.022 0.000 2.252 97 I HA -0.255 3.915 4.170 0.001 0.000 0.245 97 I C 2.638 178.698 176.117 -0.095 0.000 1.102 97 I CA 1.127 62.403 61.300 -0.040 0.000 1.385 97 I CB -0.192 37.819 38.000 0.017 0.000 1.064 97 I HN 0.148 nan 8.210 nan 0.000 0.414 98 E N 1.151 121.295 120.200 -0.093 0.000 2.028 98 E HA -0.226 4.125 4.350 0.001 0.000 0.191 98 E C 2.208 178.725 176.600 -0.138 0.000 0.988 98 E CA 1.330 57.698 56.400 -0.055 0.000 0.799 98 E CB 0.082 29.792 29.700 0.016 0.000 0.755 98 E HN 0.241 nan 8.360 nan 0.000 0.447 99 L N -0.083 120.929 121.223 -0.352 0.000 2.156 99 L HA -0.100 4.241 4.340 0.001 0.000 0.208 99 L C 1.554 178.133 176.870 -0.484 0.000 1.095 99 L CA 1.354 55.877 54.840 -0.529 0.000 0.770 99 L CB -0.330 41.165 42.059 -0.940 0.000 0.914 99 L HN 0.292 nan 8.230 nan 0.000 0.439 100 Y N -2.699 117.580 120.300 -0.035 0.000 2.444 100 Y HA 0.309 4.859 4.550 0.000 0.000 0.249 100 Y C 1.809 177.632 175.900 -0.129 0.000 1.134 100 Y CA -0.366 57.697 58.100 -0.061 0.000 1.261 100 Y CB 0.016 38.447 38.460 -0.049 0.000 1.143 100 Y HN 0.006 nan 8.280 nan 0.000 0.523 101 I N -1.740 118.773 120.570 -0.095 0.000 3.746 101 I HA 0.014 4.184 4.170 0.001 0.000 0.262 101 I C 2.232 178.282 176.117 -0.110 0.000 1.153 101 I CA 0.184 61.358 61.300 -0.211 0.000 1.395 101 I CB 0.280 38.022 38.000 -0.430 0.000 1.589 101 I HN -0.125 nan 8.210 nan 0.000 0.441 102 E N 1.887 122.041 120.200 -0.076 0.000 2.031 102 E HA -0.139 4.211 4.350 0.001 0.000 0.193 102 E C 2.300 178.903 176.600 0.004 0.000 0.994 102 E CA 1.521 57.920 56.400 -0.001 0.000 0.800 102 E CB -0.053 29.647 29.700 0.000 0.000 0.752 102 E HN 0.361 nan 8.360 nan 0.000 0.447 103 L N 0.888 122.111 121.223 0.001 0.000 2.046 103 L HA -0.145 4.195 4.340 0.001 0.000 0.208 103 L C -0.451 176.387 176.870 -0.055 0.000 1.077 103 L CA 1.316 56.148 54.840 -0.014 0.000 0.747 103 L CB -1.661 40.394 42.059 -0.008 0.000 0.896 103 L HN 0.167 nan 8.230 nan 0.000 0.432 104 P HA -0.139 nan 4.420 nan 0.000 0.216 104 P C 1.522 178.791 177.300 -0.050 0.000 1.153 104 P CA 1.798 64.887 63.100 -0.020 0.000 0.844 104 P CB -0.014 31.697 31.700 0.018 0.000 0.787 105 A N 0.721 123.513 122.820 -0.047 0.000 1.917 105 A HA -0.246 4.075 4.320 0.001 0.000 0.219 105 A C 2.500 179.854 177.584 -0.384 0.000 1.182 105 A CA 2.114 54.133 52.037 -0.030 0.000 0.633 105 A CB -1.457 17.629 19.000 0.144 0.000 0.819 105 A HN 0.083 nan 8.150 nan 0.000 0.448 106 R N -0.139 119.953 120.500 -0.680 0.000 2.152 106 R HA -0.137 4.203 4.340 0.001 0.000 0.232 106 R C 2.118 178.112 176.300 -0.510 0.000 1.117 106 R CA 2.012 57.388 56.100 -1.207 0.000 0.981 106 R CB -0.623 29.353 30.300 -0.540 0.000 0.870 106 R HN 0.676 nan 8.270 nan 0.000 0.451 107 T N -3.002 111.411 114.554 -0.234 0.000 2.977 107 T HA -0.104 4.246 4.350 0.001 0.000 0.271 107 T C 1.643 176.320 174.700 -0.038 0.000 1.105 107 T CA 1.104 63.153 62.100 -0.085 0.000 1.116 107 T CB -0.316 68.530 68.868 -0.036 0.000 0.878 107 T HN 0.320 nan 8.240 nan 0.000 0.509 108 C N 0.054 119.318 119.300 -0.059 0.000 3.183 108 C HA 0.421 4.882 4.460 0.001 0.000 0.285 108 C C 1.661 176.711 174.990 0.099 0.000 1.313 108 C CA -1.119 57.914 59.018 0.024 0.000 1.711 108 C CB -1.383 26.375 27.740 0.031 0.000 2.135 108 C HN 0.470 nan 8.230 nan 0.000 0.651 109 Y N 1.901 122.234 120.300 0.056 0.000 2.224 109 Y HA -0.139 4.412 4.550 0.000 0.000 0.289 109 Y C 2.620 178.655 175.900 0.225 0.000 1.146 109 Y CA 0.983 59.123 58.100 0.068 0.000 1.182 109 Y CB -1.411 37.311 38.460 0.438 0.000 0.983 109 Y HN 0.346 nan 8.280 nan 0.000 0.524 110 A N 0.031 123.130 122.820 0.466 0.000 1.927 110 A HA -0.308 4.012 4.320 0.001 0.000 0.220 110 A C 2.316 180.066 177.584 0.276 0.000 1.185 110 A CA 2.302 54.600 52.037 0.435 0.000 0.639 110 A CB -0.706 18.423 19.000 0.215 0.000 0.820 110 A HN 0.553 nan 8.150 nan 0.000 0.451 111 E N -0.378 119.899 120.200 0.128 0.000 2.102 111 E HA -0.102 4.248 4.350 0.001 0.000 0.190 111 E C 2.202 178.772 176.600 -0.049 0.000 0.971 111 E CA 1.063 57.491 56.400 0.046 0.000 0.821 111 E CB -0.047 29.667 29.700 0.023 0.000 0.777 111 E HN 0.722 nan 8.360 nan 0.000 0.460 112 S N -0.493 115.080 115.700 -0.212 0.000 2.402 112 S HA -0.079 4.392 4.470 0.001 0.000 0.229 112 S C 1.441 175.775 174.600 -0.445 0.000 1.021 112 S CA 0.779 58.700 58.200 -0.464 0.000 0.974 112 S CB -0.210 62.472 63.200 -0.863 0.000 0.800 112 S HN 0.256 nan 8.310 nan 0.000 0.484 113 F N -0.394 119.478 119.950 -0.130 0.000 2.667 113 F HA 0.484 5.013 4.527 0.002 0.000 0.288 113 F C 0.744 176.254 175.800 -0.484 0.000 1.086 113 F CA -1.252 56.495 58.000 -0.422 0.000 1.297 113 F CB -0.233 38.301 39.000 -0.776 0.000 1.059 113 F HN 0.135 nan 8.300 nan 0.000 0.624 114 F N 0.444 120.519 119.950 0.209 0.000 2.708 114 F HA 0.579 5.106 4.527 -0.000 0.000 0.300 114 F C 1.294 177.131 175.800 0.063 0.000 1.118 114 F CA -0.435 57.638 58.000 0.120 0.000 1.307 114 F CB -0.312 38.753 39.000 0.109 0.000 0.986 114 F HN 0.067 nan 8.300 nan 0.000 0.522 118 V N 0.209 120.143 119.914 0.034 0.000 2.966 118 V HA 0.769 4.890 4.120 0.001 0.000 0.317 118 V C -0.082 176.026 176.094 0.024 0.000 1.070 118 V CA -0.938 61.381 62.300 0.032 0.000 1.008 118 V CB 0.807 32.651 31.823 0.036 0.000 1.070 118 V HN 0.794 nan 8.190 nan 0.000 0.457 119 E N 3.205 123.418 120.200 0.022 0.000 2.392 119 E HA 0.212 4.563 4.350 0.001 0.000 0.264 119 E C -1.931 174.680 176.600 0.019 0.000 1.024 119 E CA -1.153 55.258 56.400 0.018 0.000 0.903 119 E CB 0.457 30.167 29.700 0.016 0.000 0.963 119 E HN 0.535 nan 8.360 nan 0.000 0.432 120 P HA -0.233 nan 4.420 nan 0.000 0.216 120 P C 1.154 178.467 177.300 0.020 0.000 1.154 120 P CA 0.859 63.970 63.100 0.018 0.000 0.865 120 P CB 0.156 31.864 31.700 0.015 0.000 0.789 121 L N -1.145 120.090 121.223 0.019 0.000 2.083 121 L HA -0.141 4.200 4.340 0.001 0.000 0.209 121 L C 2.183 179.068 176.870 0.024 0.000 1.083 121 L CA 1.749 56.600 54.840 0.020 0.000 0.752 121 L CB -0.877 41.192 42.059 0.017 0.000 0.899 121 L HN -0.106 nan 8.230 nan 0.000 0.433 122 I N -1.096 119.488 120.570 0.023 0.000 2.353 122 I HA -0.255 3.915 4.170 0.001 0.000 0.248 122 I C 2.344 178.481 176.117 0.032 0.000 1.119 122 I CA 1.008 62.323 61.300 0.025 0.000 1.417 122 I CB -0.293 37.720 38.000 0.022 0.000 1.078 122 I HN 0.196 nan 8.210 nan 0.000 0.421 123 K N 0.425 120.845 120.400 0.033 0.000 2.057 123 K HA -0.154 4.167 4.320 0.001 0.000 0.206 123 K C 2.036 178.666 176.600 0.050 0.000 1.050 123 K CA 1.069 57.381 56.287 0.042 0.000 0.935 123 K CB -0.039 32.481 32.500 0.034 0.000 0.715 123 K HN 0.179 nan 8.250 nan 0.000 0.439 124 E N 1.054 121.279 120.200 0.041 0.000 2.106 124 E HA -0.164 4.187 4.350 0.001 0.000 0.192 124 E C 1.843 178.474 176.600 0.051 0.000 0.984 124 E CA 1.054 57.481 56.400 0.044 0.000 0.806 124 E CB -0.032 29.688 29.700 0.033 0.000 0.750 124 E HN 0.061 nan 8.360 nan 0.000 0.458 125 K N 1.319 121.746 120.400 0.045 0.000 2.057 125 K HA -0.034 4.286 4.320 0.001 0.000 0.207 125 K C 1.888 178.524 176.600 0.061 0.000 1.049 125 K CA 1.458 57.773 56.287 0.047 0.000 0.931 125 K CB -0.484 32.038 32.500 0.037 0.000 0.714 125 K HN 0.055 nan 8.250 nan 0.000 0.440 126 A N 0.830 123.689 122.820 0.066 0.000 1.902 126 A HA -0.155 4.165 4.320 0.001 0.000 0.217 126 A C 2.253 179.916 177.584 0.131 0.000 1.181 126 A CA 1.710 53.797 52.037 0.084 0.000 0.623 126 A CB -0.607 18.439 19.000 0.078 0.000 0.818 126 A HN 0.407 nan 8.150 nan 0.000 0.443 127 R N -0.306 120.277 120.500 0.138 0.000 2.083 127 R HA -0.130 4.210 4.340 0.001 0.000 0.237 127 R C 2.279 178.684 176.300 0.176 0.000 1.137 127 R CA 1.617 57.831 56.100 0.189 0.000 0.951 127 R CB -0.421 29.959 30.300 0.132 0.000 0.851 127 R HN 0.425 nan 8.270 nan 0.000 0.434 128 A N 0.999 123.888 122.820 0.115 0.000 1.898 128 A HA -0.144 4.177 4.320 0.001 0.000 0.216 128 A C 1.665 179.302 177.584 0.089 0.000 1.181 128 A CA 1.698 53.791 52.037 0.094 0.000 0.620 128 A CB -0.419 18.618 19.000 0.062 0.000 0.819 128 A HN 0.397 nan 8.150 nan 0.000 0.442 129 D N 0.117 120.566 120.400 0.082 0.000 2.117 129 D HA -0.109 4.531 4.640 0.001 0.000 0.197 129 D C 1.932 178.275 176.300 0.072 0.000 0.987 129 D CA 1.041 55.085 54.000 0.073 0.000 0.829 129 D CB -0.320 40.524 40.800 0.074 0.000 0.961 129 D HN 0.437 nan 8.370 nan 0.000 0.460 130 L N 0.202 121.474 121.223 0.082 0.000 2.056 130 L HA -0.095 4.245 4.340 0.001 0.000 0.207 130 L C 2.555 179.488 176.870 0.105 0.000 1.078 130 L CA 0.479 55.324 54.840 0.008 0.000 0.749 130 L CB -0.263 41.748 42.059 -0.080 0.000 0.901 130 L HN 0.023 nan 8.230 nan 0.000 0.433 131 L N -0.464 120.892 121.223 0.222 0.000 2.042 131 L HA -0.249 4.092 4.340 0.001 0.000 0.210 131 L C 2.819 179.788 176.870 0.165 0.000 1.076 131 L CA 1.359 56.354 54.840 0.259 0.000 0.749 131 L CB -0.701 41.491 42.059 0.221 0.000 0.893 131 L HN 0.272 nan 8.230 nan 0.000 0.432 132 A N -0.030 122.848 122.820 0.097 0.000 1.897 132 A HA -0.065 4.255 4.320 0.001 0.000 0.215 132 A C 2.397 179.999 177.584 0.030 0.000 1.181 132 A CA 1.500 53.560 52.037 0.039 0.000 0.620 132 A CB -1.138 17.856 19.000 -0.009 0.000 0.821 132 A HN 0.434 nan 8.150 nan 0.000 0.443 133 G N -1.297 107.524 108.800 0.036 0.000 2.418 133 G HA2 -0.142 3.819 3.960 0.001 0.000 0.217 133 G HA3 -0.142 3.819 3.960 0.001 0.000 0.217 133 G C 1.340 176.222 174.900 -0.029 0.000 1.158 133 G CA 1.024 46.134 45.100 0.017 0.000 0.771 133 G HN 0.399 nan 8.290 nan 0.000 0.545 134 F N 1.711 121.683 119.950 0.037 0.000 2.186 134 F HA 0.103 4.630 4.527 0.000 0.000 0.299 134 F C 2.992 178.821 175.800 0.049 0.000 1.090 134 F CA 0.861 58.931 58.000 0.117 0.000 1.307 134 F CB -0.282 38.766 39.000 0.081 0.000 1.019 134 F HN 0.234 nan 8.300 nan 0.000 0.489 135 A N -0.631 122.286 122.820 0.161 0.000 1.902 135 A HA -0.174 4.147 4.320 0.001 0.000 0.217 135 A C 2.245 179.857 177.584 0.047 0.000 1.181 135 A CA 2.249 54.311 52.037 0.042 0.000 0.623 135 A CB -1.284 17.734 19.000 0.030 0.000 0.818 135 A HN 0.333 nan 8.150 nan 0.000 0.443 136 T N 0.037 114.630 114.554 0.065 0.000 2.746 136 T HA -0.134 4.216 4.350 0.001 0.000 0.267 136 T C 1.824 176.610 174.700 0.144 0.000 1.039 136 T CA 1.556 63.698 62.100 0.071 0.000 1.142 136 T CB -0.334 68.562 68.868 0.046 0.000 0.866 136 T HN 0.330 nan 8.240 nan 0.000 0.444 137 L N 1.311 122.666 121.223 0.220 0.000 2.093 137 L HA 0.092 4.432 4.340 0.001 0.000 0.208 137 L C 2.291 179.473 176.870 0.519 0.000 1.085 137 L CA 1.823 56.889 54.840 0.376 0.000 0.755 137 L CB -0.532 41.812 42.059 0.475 0.000 0.904 137 L HN 0.075 nan 8.230 nan 0.000 0.435 138 K N -0.168 120.425 120.400 0.321 0.000 2.057 138 K HA -0.231 4.089 4.320 0.001 0.000 0.207 138 K C 2.337 179.031 176.600 0.156 0.000 1.049 138 K CA 1.756 58.104 56.287 0.100 0.000 0.931 138 K CB -0.151 32.093 32.500 -0.428 0.000 0.714 138 K HN 0.512 nan 8.250 nan 0.000 0.440 139 R N -0.429 120.132 120.500 0.102 0.000 2.119 139 R HA -0.035 4.306 4.340 0.001 0.000 0.222 139 R C 1.683 178.050 176.300 0.112 0.000 1.088 139 R CA 1.719 57.870 56.100 0.084 0.000 0.984 139 R CB -0.263 30.063 30.300 0.043 0.000 0.884 139 R HN 0.089 nan 8.270 nan 0.000 0.447 140 N N 0.334 119.115 118.700 0.135 0.000 2.388 140 N HA 0.077 4.818 4.740 0.001 0.000 0.176 140 N C 0.127 175.693 175.510 0.094 0.000 1.062 140 N CA 0.620 53.732 53.050 0.104 0.000 0.895 140 N CB 0.537 39.075 38.487 0.086 0.000 1.018 140 N HN 0.342 nan 8.380 nan 0.000 0.456 141 G N -0.171 108.723 108.800 0.157 0.000 2.503 141 G HA2 0.170 4.130 3.960 0.001 0.000 0.257 141 G HA3 0.170 4.130 3.960 0.001 0.000 0.257 141 G C 0.633 175.565 174.900 0.053 0.000 1.214 141 G CA -0.392 44.703 45.100 -0.009 0.000 0.839 141 G HN 0.191 nan 8.290 nan 0.000 0.559 142 R N 0.569 120.993 120.500 -0.126 0.000 2.175 142 R HA 0.067 4.408 4.340 0.001 0.000 0.202 142 R C 0.126 176.481 176.300 0.091 0.000 1.018 142 R CA -0.206 55.901 56.100 0.010 0.000 1.029 142 R CB -0.036 30.251 30.300 -0.022 0.000 0.959 142 R HN 0.564 nan 8.270 nan 0.000 0.480 143 F N 0.599 120.535 119.950 -0.023 0.000 2.866 143 F HA -0.274 4.253 4.527 0.001 0.000 0.254 143 F C 0.398 176.158 175.800 -0.067 0.000 1.009 143 F CA 0.492 58.445 58.000 -0.079 0.000 0.907 143 F CB -1.123 37.846 39.000 -0.050 0.000 0.859 143 F HN 0.116 nan 8.300 nan 0.000 0.842 144 A N 0.527 123.359 122.820 0.021 0.000 2.749 144 A HA 0.468 4.788 4.320 0.001 0.000 0.299 144 A C -1.207 176.379 177.584 0.002 0.000 1.105 144 A CA -0.286 51.767 52.037 0.027 0.000 0.987 144 A CB -0.161 18.864 19.000 0.041 0.000 1.180 144 A HN 0.201 nan 8.150 nan 0.000 0.528 145 P HA 0.082 nan 4.420 nan 0.000 0.252 145 P C -0.119 177.005 177.300 -0.294 0.000 1.218 145 P CA 0.305 63.278 63.100 -0.213 0.000 0.807 145 P CB 0.058 31.536 31.700 -0.370 0.000 1.072 146 Y N -0.585 119.648 120.300 -0.112 0.000 2.299 146 Y HA 0.024 4.574 4.550 0.001 0.000 0.335 146 Y C 2.326 177.961 175.900 -0.441 0.000 1.287 146 Y CA -0.447 57.514 58.100 -0.231 0.000 1.424 146 Y CB -0.017 38.341 38.460 -0.169 0.000 1.326 146 Y HN -0.404 nan 8.280 nan 0.000 0.567 147 V N 0.715 120.353 119.914 -0.461 0.000 2.282 147 V HA -0.355 3.765 4.120 0.001 0.000 0.249 147 V C 1.886 177.665 176.094 -0.524 0.000 1.057 147 V CA 2.548 64.338 62.300 -0.850 0.000 1.032 147 V CB -1.113 30.351 31.823 -0.598 0.000 0.645 147 V HN 0.935 nan 8.190 nan 0.000 0.447 148 A N -1.963 120.704 122.820 -0.256 0.000 2.238 148 A HA 0.562 4.883 4.320 0.001 0.000 0.210 148 A C 1.144 178.676 177.584 -0.087 0.000 1.179 148 A CA 1.175 53.119 52.037 -0.154 0.000 0.827 148 A CB 0.101 19.033 19.000 -0.114 0.000 0.856 148 A HN 0.825 nan 8.150 nan 0.000 0.488 149 G N -0.786 107.979 108.800 -0.058 0.000 2.470 149 G HA2 0.052 4.012 3.960 0.001 0.000 0.145 149 G HA3 0.052 4.012 3.960 0.001 0.000 0.145 149 G C -0.143 174.808 174.900 0.086 0.000 1.223 149 G CA 0.080 45.183 45.100 0.005 0.000 1.058 149 G HN 0.041 nan 8.290 nan 0.000 0.469 150 E N 0.564 120.818 120.200 0.089 0.000 2.474 150 E HA 0.164 4.514 4.350 0.001 0.000 0.194 150 E C 0.285 177.006 176.600 0.201 0.000 1.041 150 E CA 0.449 56.939 56.400 0.150 0.000 0.874 150 E CB 0.376 30.123 29.700 0.079 0.000 0.914 150 E HN 0.401 nan 8.360 nan 0.000 0.498 151 Q N 0.804 120.620 119.800 0.026 0.000 2.394 151 Q HA 0.337 4.678 4.340 0.001 0.000 0.273 151 Q C -0.880 174.720 176.000 -0.666 0.000 1.089 151 Q CA -1.088 54.549 55.803 -0.277 0.000 0.812 151 Q CB 2.498 31.135 28.738 -0.169 0.000 1.353 151 Q HN 0.014 nan 8.270 nan 0.000 0.438 152 L N 2.061 122.603 121.223 -1.136 0.000 2.499 152 L HA 0.174 4.515 4.340 0.001 0.000 0.273 152 L C -0.313 176.333 176.870 -0.372 0.000 1.195 152 L CA 1.174 55.478 54.840 -0.894 0.000 0.882 152 L CB 0.449 42.128 42.059 -0.633 0.000 1.133 152 L HN 0.848 nan 8.230 nan 0.000 0.483 153 T N 1.367 115.783 114.554 -0.230 0.000 2.838 153 T HA 0.376 4.726 4.350 0.001 0.000 0.292 153 T C 1.188 175.839 174.700 -0.081 0.000 1.113 153 T CA -0.769 61.250 62.100 -0.135 0.000 1.008 153 T CB 0.452 69.252 68.868 -0.114 0.000 1.259 153 T HN 0.509 nan 8.240 nan 0.000 0.520 154 L N 0.520 121.708 121.223 -0.059 0.000 2.137 154 L HA -0.117 4.223 4.340 0.001 0.000 0.213 154 L C 3.157 180.023 176.870 -0.006 0.000 1.085 154 L CA 1.938 56.762 54.840 -0.027 0.000 0.760 154 L CB -1.036 41.007 42.059 -0.026 0.000 0.893 154 L HN 0.943 nan 8.230 nan 0.000 0.434 155 A N -0.387 122.417 122.820 -0.026 0.000 2.019 155 A HA -0.203 4.118 4.320 0.001 0.000 0.219 155 A C 1.897 179.501 177.584 0.033 0.000 1.164 155 A CA 1.674 53.706 52.037 -0.009 0.000 0.644 155 A CB -0.387 18.581 19.000 -0.053 0.000 0.805 155 A HN 0.410 nan 8.150 nan 0.000 0.449 156 D N 0.007 120.416 120.400 0.014 0.000 2.219 156 D HA -0.003 4.637 4.640 0.001 0.000 0.205 156 D C 0.994 177.374 176.300 0.133 0.000 0.970 156 D CA 0.427 54.474 54.000 0.078 0.000 0.851 156 D CB -0.159 40.679 40.800 0.064 0.000 0.943 156 D HN 0.436 nan 8.370 nan 0.000 0.488 160 C N 0.958 120.195 119.300 -0.106 0.000 2.448 160 C HA 0.182 4.643 4.460 0.001 0.000 0.280 160 C C 2.015 176.655 174.990 -0.584 0.000 1.398 160 C CA 0.637 59.417 59.018 -0.396 0.000 1.774 160 C CB -1.949 25.596 27.740 -0.325 0.000 1.888 160 C HN 0.416 nan 8.230 nan 0.000 0.519 161 F N 1.651 121.530 119.950 -0.119 0.000 2.695 161 F HA 0.264 4.791 4.527 0.000 0.000 0.303 161 F C 2.312 178.004 175.800 -0.180 0.000 1.091 161 F CA 0.407 58.321 58.000 -0.144 0.000 1.300 161 F CB -0.197 38.721 39.000 -0.136 0.000 1.071 161 F HN 0.174 nan 8.300 nan 0.000 0.578 162 S N -1.033 114.615 115.700 -0.087 0.000 2.566 162 S HA 0.042 4.512 4.470 0.001 0.000 0.234 162 S C 2.017 176.563 174.600 -0.089 0.000 1.075 162 S CA 0.285 58.434 58.200 -0.085 0.000 0.926 162 S CB -0.081 63.049 63.200 -0.118 0.000 0.811 162 S HN 0.075 nan 8.310 nan 0.000 0.518 163 V N 4.286 124.043 119.914 -0.263 0.000 2.591 163 V HA -0.132 3.988 4.120 0.001 0.000 0.249 163 V C 2.379 178.446 176.094 -0.044 0.000 1.053 163 V CA 1.779 63.963 62.300 -0.194 0.000 1.068 163 V CB -0.730 30.762 31.823 -0.551 0.000 0.689 163 V HN 0.586 nan 8.190 nan 0.000 0.462 164 D N 0.864 121.192 120.400 -0.120 0.000 2.106 164 D HA -0.248 4.393 4.640 0.001 0.000 0.191 164 D C 2.003 178.356 176.300 0.090 0.000 0.997 164 D CA 1.720 55.706 54.000 -0.023 0.000 0.834 164 D CB -0.693 40.072 40.800 -0.058 0.000 0.956 164 D HN 0.416 nan 8.370 nan 0.000 0.448 165 L N 0.381 121.672 121.223 0.113 0.000 2.093 165 L HA -0.046 4.295 4.340 0.001 0.000 0.208 165 L C 2.916 179.998 176.870 0.353 0.000 1.085 165 L CA 1.150 56.139 54.840 0.247 0.000 0.755 165 L CB -0.601 41.566 42.059 0.179 0.000 0.904 165 L HN 0.100 nan 8.230 nan 0.000 0.435 166 A N 0.267 123.272 122.820 0.308 0.000 1.930 166 A HA -0.231 4.089 4.320 0.001 0.000 0.217 166 A C 2.049 179.897 177.584 0.441 0.000 1.175 166 A CA 2.035 54.285 52.037 0.355 0.000 0.627 166 A CB -0.638 18.526 19.000 0.274 0.000 0.815 166 A HN 0.421 nan 8.150 nan 0.000 0.443 167 N N 0.068 118.996 118.700 0.379 0.000 2.188 167 N HA -0.036 4.704 4.740 0.001 0.000 0.184 167 N C 1.739 177.384 175.510 0.225 0.000 1.018 167 N CA 1.503 54.756 53.050 0.338 0.000 0.858 167 N CB -0.307 38.295 38.487 0.192 0.000 0.989 167 N HN 0.368 nan 8.380 nan 0.000 0.426 168 A N -0.104 122.843 122.820 0.211 0.000 1.902 168 A HA -0.101 4.219 4.320 0.001 0.000 0.217 168 A C 2.363 180.014 177.584 0.111 0.000 1.181 168 A CA 1.560 53.701 52.037 0.173 0.000 0.623 168 A CB -0.954 18.218 19.000 0.286 0.000 0.818 168 A HN 0.152 nan 8.150 nan 0.000 0.443 169 V N -0.006 119.997 119.914 0.148 0.000 2.287 169 V HA -0.220 3.900 4.120 0.001 0.000 0.248 169 V C 2.828 179.010 176.094 0.147 0.000 1.053 169 V CA 2.051 64.417 62.300 0.110 0.000 1.027 169 V CB -1.536 30.409 31.823 0.203 0.000 0.646 169 V HN 0.630 nan 8.190 nan 0.000 0.447 170 G N -0.112 108.850 108.800 0.270 0.000 2.459 170 G HA2 -0.276 3.684 3.960 0.001 0.000 0.217 170 G HA3 -0.276 3.684 3.960 0.001 0.000 0.217 170 G C 1.655 176.500 174.900 -0.092 0.000 1.183 170 G CA 1.110 46.248 45.100 0.062 0.000 0.776 170 G HN 0.499 nan 8.290 nan 0.000 0.552 171 K N 0.238 120.608 120.400 -0.051 0.000 2.057 171 K HA 0.009 4.329 4.320 0.001 0.000 0.206 171 K C 2.567 179.143 176.600 -0.039 0.000 1.050 171 K CA 1.230 57.478 56.287 -0.065 0.000 0.935 171 K CB -0.083 32.396 32.500 -0.035 0.000 0.715 171 K HN 0.181 nan 8.250 nan 0.000 0.439 172 K N 0.092 120.481 120.400 -0.018 0.000 2.137 172 K HA -0.003 4.318 4.320 0.001 0.000 0.202 172 K C 1.847 178.432 176.600 -0.025 0.000 1.052 172 K CA 0.696 56.969 56.287 -0.022 0.000 0.961 172 K CB 0.422 32.904 32.500 -0.030 0.000 0.741 172 K HN -0.082 nan 8.250 nan 0.000 0.452 173 V N 0.230 120.133 119.914 -0.018 0.000 3.048 173 V HA 0.045 4.166 4.120 0.001 0.000 0.241 173 V C 1.436 177.531 176.094 0.001 0.000 1.129 173 V CA 0.745 63.041 62.300 -0.006 0.000 1.128 173 V CB 0.124 31.948 31.823 0.002 0.000 0.849 173 V HN 0.160 nan 8.190 nan 0.000 0.475 174 L N -0.141 121.081 121.223 -0.002 0.000 2.693 174 L HA 0.389 4.729 4.340 0.001 0.000 0.235 174 L C 0.933 177.768 176.870 -0.059 0.000 1.127 174 L CA 0.078 54.913 54.840 -0.008 0.000 0.914 174 L CB -0.065 42.017 42.059 0.037 0.000 1.193 174 L HN 0.389 nan 8.230 nan 0.000 0.502 175 N N 1.460 120.115 118.700 -0.076 0.000 2.735 175 N HA -0.203 4.537 4.740 0.001 0.000 0.248 175 N C -0.768 174.644 175.510 -0.163 0.000 1.083 175 N CA 0.712 53.704 53.050 -0.096 0.000 0.703 175 N CB -1.078 37.371 38.487 -0.063 0.000 1.005 175 N HN 0.386 nan 8.380 nan 0.000 0.550 176 I N -0.476 119.928 120.570 -0.277 0.000 2.533 176 I HA 0.213 4.383 4.170 0.001 0.000 0.290 176 I C -0.307 175.460 176.117 -0.583 0.000 1.056 176 I CA -0.893 60.130 61.300 -0.461 0.000 1.057 176 I CB 1.879 39.457 38.000 -0.704 0.000 1.240 176 I HN -0.101 nan 8.210 nan 0.000 0.423 177 D N 5.834 125.983 120.400 -0.418 0.000 2.479 177 D HA 0.234 4.874 4.640 0.001 0.000 0.218 177 D C 0.704 176.803 176.300 -0.335 0.000 1.131 177 D CA -0.268 53.543 54.000 -0.314 0.000 0.916 177 D CB 0.503 41.209 40.800 -0.157 0.000 1.022 177 D HN 0.276 nan 8.370 nan 0.000 0.515 178 F N 1.887 121.698 119.950 -0.232 0.000 2.126 178 F HA -0.138 4.389 4.527 0.001 0.000 0.299 178 F C 2.207 177.825 175.800 -0.302 0.000 1.096 178 F CA 0.765 58.501 58.000 -0.440 0.000 1.255 178 F CB -0.349 37.988 39.000 -1.105 0.000 0.997 178 F HN 0.371 nan 8.300 nan 0.000 0.479 179 L N -0.684 120.520 121.223 -0.032 0.000 2.395 179 L HA -0.013 4.328 4.340 0.001 0.000 0.218 179 L C 2.535 179.427 176.870 0.037 0.000 1.130 179 L CA 0.549 55.405 54.840 0.026 0.000 0.826 179 L CB -0.822 41.242 42.059 0.008 0.000 0.941 179 L HN 0.135 nan 8.230 nan 0.000 0.451 180 A N 0.671 123.487 122.820 -0.007 0.000 2.024 180 A HA -0.215 4.106 4.320 0.001 0.000 0.220 180 A C 1.624 179.215 177.584 0.012 0.000 1.164 180 A CA 1.939 53.970 52.037 -0.010 0.000 0.643 180 A CB -0.354 18.621 19.000 -0.042 0.000 0.806 180 A HN 0.582 nan 8.150 nan 0.000 0.451 181 D N -3.063 117.354 120.400 0.028 0.000 2.501 181 D HA 0.135 4.775 4.640 0.001 0.000 0.226 181 D C -0.409 175.944 176.300 0.088 0.000 1.198 181 D CA -0.433 53.586 54.000 0.030 0.000 0.830 181 D CB -0.144 40.650 40.800 -0.010 0.000 1.014 181 D HN 0.134 nan 8.370 nan 0.000 0.496 182 F N 2.136 122.055 119.950 -0.051 0.000 2.523 182 F HA 0.374 4.901 4.527 0.000 0.000 0.322 182 F C -2.015 173.729 175.800 -0.094 0.000 1.361 182 F CA -2.884 55.076 58.000 -0.066 0.000 1.151 182 F CB 1.480 40.460 39.000 -0.032 0.000 1.391 182 F HN -0.216 nan 8.300 nan 0.000 0.566 183 P HA -0.224 nan 4.420 nan 0.000 0.217 183 P C 1.390 178.662 177.300 -0.046 0.000 1.150 183 P CA 1.352 64.476 63.100 0.040 0.000 0.832 183 P CB 0.077 31.796 31.700 0.030 0.000 0.787 184 Q N 0.334 120.088 119.800 -0.077 0.000 2.170 184 Q HA -0.097 4.243 4.340 0.001 0.000 0.203 184 Q C 2.079 177.762 176.000 -0.530 0.000 0.976 184 Q CA 1.972 57.620 55.803 -0.259 0.000 0.858 184 Q CB -1.426 27.151 28.738 -0.268 0.000 0.907 184 Q HN 0.170 nan 8.270 nan 0.000 0.433 185 A N 1.949 124.259 122.820 -0.850 0.000 1.897 185 A HA -0.138 4.182 4.320 0.001 0.000 0.215 185 A C 2.208 179.725 177.584 -0.113 0.000 1.181 185 A CA 1.505 53.138 52.037 -0.674 0.000 0.620 185 A CB -0.489 17.692 19.000 -1.365 0.000 0.821 185 A HN 0.387 nan 8.150 nan 0.000 0.443 186 K N -0.106 120.216 120.400 -0.130 0.000 2.063 186 K HA -0.126 4.195 4.320 0.001 0.000 0.208 186 K C 2.084 178.677 176.600 -0.010 0.000 1.048 186 K CA 1.343 57.611 56.287 -0.031 0.000 0.928 186 K CB -0.321 32.166 32.500 -0.023 0.000 0.713 186 K HN 0.354 nan 8.250 nan 0.000 0.442 187 A N 1.149 123.944 122.820 -0.041 0.000 1.930 187 A HA -0.122 4.198 4.320 0.001 0.000 0.217 187 A C 2.016 179.584 177.584 -0.027 0.000 1.175 187 A CA 1.181 53.197 52.037 -0.035 0.000 0.627 187 A CB -0.524 18.447 19.000 -0.049 0.000 0.815 187 A HN 0.391 nan 8.150 nan 0.000 0.443 188 L N -0.273 120.940 121.223 -0.017 0.000 2.056 188 L HA -0.053 4.287 4.340 0.001 0.000 0.207 188 L C 2.237 179.185 176.870 0.129 0.000 1.078 188 L CA 1.520 56.350 54.840 -0.015 0.000 0.749 188 L CB -0.538 41.450 42.059 -0.119 0.000 0.901 188 L HN 0.389 nan 8.230 nan 0.000 0.433 189 L N -0.659 120.717 121.223 0.255 0.000 2.012 189 L HA -0.244 4.096 4.340 0.001 0.000 0.210 189 L C 2.733 179.639 176.870 0.061 0.000 1.073 189 L CA 1.669 56.623 54.840 0.189 0.000 0.748 189 L CB -0.701 41.404 42.059 0.078 0.000 0.891 189 L HN 0.460 nan 8.230 nan 0.000 0.431 190 Q N 0.553 120.373 119.800 0.033 0.000 2.124 190 Q HA -0.146 4.194 4.340 0.001 0.000 0.202 190 Q C 1.342 177.345 176.000 0.004 0.000 0.977 190 Q CA 0.979 56.787 55.803 0.009 0.000 0.850 190 Q CB -0.199 28.539 28.738 -0.000 0.000 0.901 190 Q HN 0.448 nan 8.270 nan 0.000 0.429 194 E N 1.313 121.523 120.200 0.017 0.000 2.479 194 E HA 0.077 4.427 4.350 0.001 0.000 0.193 194 E C 0.701 177.312 176.600 0.018 0.000 1.049 194 E CA -0.383 56.026 56.400 0.015 0.000 0.870 194 E CB 0.074 29.780 29.700 0.011 0.000 0.944 194 E HN 0.460 nan 8.360 nan 0.000 0.492 195 N N 2.805 121.526 118.700 0.035 0.000 2.412 195 N HA -0.051 4.690 4.740 0.001 0.000 0.254 195 N C -1.525 173.981 175.510 -0.008 0.000 1.232 195 N CA -0.733 52.341 53.050 0.040 0.000 0.880 195 N CB 1.287 39.828 38.487 0.090 0.000 1.076 195 N HN -0.139 nan 8.380 nan 0.000 0.458 196 P HA -0.060 nan 4.420 nan 0.000 0.225 196 P C 0.033 177.181 177.300 -0.255 0.000 1.148 196 P CA 1.265 64.242 63.100 -0.205 0.000 0.779 196 P CB 0.090 31.601 31.700 -0.316 0.000 0.780 200 R N 1.124 121.681 120.500 0.096 0.000 2.073 200 R HA 0.050 4.391 4.340 0.001 0.000 0.234 200 R C 1.801 178.163 176.300 0.104 0.000 1.134 200 R CA 1.882 58.041 56.100 0.099 0.000 0.952 200 R CB -1.015 29.360 30.300 0.125 0.000 0.850 200 R HN 0.255 nan 8.270 nan 0.000 0.433 201 I N 0.407 121.053 120.570 0.127 0.000 2.163 201 I HA -0.286 3.885 4.170 0.001 0.000 0.243 201 I C 2.129 178.302 176.117 0.095 0.000 1.085 201 I CA 1.405 62.774 61.300 0.116 0.000 1.347 201 I CB -0.226 37.868 38.000 0.158 0.000 1.044 201 I HN 0.209 nan 8.210 nan 0.000 0.408 202 L N 0.135 121.418 121.223 0.100 0.000 2.093 202 L HA -0.147 4.194 4.340 0.001 0.000 0.208 202 L C 2.816 179.720 176.870 0.057 0.000 1.085 202 L CA 1.098 55.983 54.840 0.075 0.000 0.755 202 L CB -0.733 41.368 42.059 0.071 0.000 0.904 202 L HN 0.229 nan 8.230 nan 0.000 0.435 203 A N 0.077 122.933 122.820 0.058 0.000 1.877 203 A HA -0.226 4.095 4.320 0.001 0.000 0.216 203 A C 1.909 179.524 177.584 0.052 0.000 1.186 203 A CA 1.957 54.023 52.037 0.049 0.000 0.620 203 A CB -0.512 18.516 19.000 0.047 0.000 0.822 203 A HN 0.321 nan 8.150 nan 0.000 0.443 204 D N -0.515 119.922 120.400 0.061 0.000 2.144 204 D HA -0.151 4.489 4.640 0.001 0.000 0.199 204 D C 1.879 178.216 176.300 0.062 0.000 0.984 204 D CA 1.580 55.620 54.000 0.066 0.000 0.834 204 D CB -0.218 40.634 40.800 0.088 0.000 0.955 204 D HN 0.610 nan 8.370 nan 0.000 0.465 205 K N 0.783 121.214 120.400 0.052 0.000 2.026 205 K HA -0.182 4.139 4.320 0.001 0.000 0.208 205 K C 2.017 178.646 176.600 0.048 0.000 1.048 205 K CA 1.389 57.698 56.287 0.036 0.000 0.929 205 K CB 0.018 32.524 32.500 0.010 0.000 0.713 205 K HN 0.050 nan 8.250 nan 0.000 0.439 206 E N -0.164 120.062 120.200 0.043 0.000 2.077 206 E HA -0.202 4.149 4.350 0.001 0.000 0.193 206 E C 1.734 178.367 176.600 0.055 0.000 0.989 206 E CA 1.093 57.520 56.400 0.044 0.000 0.800 206 E CB -0.150 29.571 29.700 0.035 0.000 0.746 206 E HN 0.446 nan 8.360 nan 0.000 0.452 207 A N 0.919 123.772 122.820 0.055 0.000 2.015 207 A HA -0.085 4.236 4.320 0.001 0.000 0.219 207 A C 1.658 179.286 177.584 0.073 0.000 1.163 207 A CA 1.165 53.236 52.037 0.056 0.000 0.646 207 A CB -0.398 18.632 19.000 0.049 0.000 0.806 207 A HN 0.423 nan 8.150 nan 0.000 0.448 211 A N 0.103 122.974 122.820 0.086 0.000 1.930 211 A HA 0.106 4.426 4.320 0.001 0.000 0.217 211 A C 1.106 178.702 177.584 0.021 0.000 1.175 211 A CA 0.819 52.897 52.037 0.068 0.000 0.627 211 A CB -0.756 18.326 19.000 0.137 0.000 0.815 211 A HN 0.253 nan 8.150 nan 0.000 0.443 217 R N 1.525 121.885 120.500 -0.233 0.000 2.105 217 R HA -0.082 4.258 4.340 0.001 0.000 0.239 217 R C 1.156 177.375 176.300 -0.134 0.000 1.135 217 R CA 1.831 57.839 56.100 -0.154 0.000 0.967 217 R CB -0.064 30.163 30.300 -0.121 0.000 0.861 217 R HN 0.549 nan 8.270 nan 0.000 0.442 218 S N 0.000 115.611 115.700 -0.148 0.000 2.498 218 S HA 0.000 4.470 4.470 0.001 0.000 0.327 218 S CA 0.000 58.129 58.200 -0.119 0.000 1.107 218 S CB 0.000 63.139 63.200 -0.102 0.000 0.593 218 S HN 0.000 nan 8.310 nan 0.000 0.517