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 3mfe_1_K DATA FIRST_RESID 10 DATA SEQUENCE EQAMRERSEL ARKGIARAKS VVALAYAGGV LFVAENPSRS LQKISELYDR DATA SEQUENCE VGFAAAGKFN EFDNLRRGGI QFADTRGYAY DRRDVTGRQL ANVYAQTLGT DATA SEQUENCE IFTEQAKPYE VELCVAEVAH YGETKRPELY RITYDGSIAD EPHFVVMGGT DATA SEQUENCE TEPIANALKE SYAENASLTD ALRIAVAALR AGSXXXXXXX XXXLGVASLE DATA SEQUENCE VAVLDANRPR RAFRRITGSA LQALLV 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 10 E HA 0.000 nan 4.350 nan 0.000 0.291 10 E C 0.000 176.613 176.600 0.022 0.000 1.382 10 E CA 0.000 56.417 56.400 0.029 0.000 0.976 10 E CB 0.000 29.719 29.700 0.031 0.000 0.812 11 Q N 0.395 120.201 119.800 0.010 0.000 2.165 11 Q HA 0.145 4.485 4.340 0.000 0.000 0.197 11 Q C 1.912 177.910 176.000 -0.003 0.000 0.952 11 Q CA 1.395 57.201 55.803 0.005 0.000 0.848 11 Q CB 0.370 29.108 28.738 -0.001 0.000 0.931 11 Q HN 0.290 nan 8.270 nan 0.000 0.470 12 A N -0.150 122.660 122.820 -0.017 0.000 1.911 12 A HA -0.010 4.310 4.320 0.000 0.000 0.212 12 A C 1.720 179.270 177.584 -0.056 0.000 1.189 12 A CA 0.468 52.478 52.037 -0.045 0.000 0.639 12 A CB -0.154 18.805 19.000 -0.068 0.000 0.839 12 A HN 0.258 nan 8.150 nan 0.000 0.449 13 M N -0.426 119.157 119.600 -0.028 0.000 2.722 13 M HA 0.143 4.623 4.480 0.000 0.000 0.238 13 M C 1.680 178.061 176.300 0.135 0.000 1.098 13 M CA 0.690 56.013 55.300 0.038 0.000 1.062 13 M CB -0.469 32.186 32.600 0.093 0.000 1.573 13 M HN 0.429 nan 8.290 nan 0.000 0.531 14 R N -1.560 118.988 120.500 0.080 0.000 2.310 14 R HA 0.122 4.462 4.340 0.000 0.000 0.199 14 R C 1.732 178.073 176.300 0.069 0.000 0.891 14 R CA 0.328 56.480 56.100 0.087 0.000 1.060 14 R CB 0.433 30.767 30.300 0.056 0.000 1.188 14 R HN 0.334 nan 8.270 nan 0.000 0.607 15 E N 0.141 120.362 120.200 0.037 0.000 2.140 15 E HA -0.023 4.327 4.350 0.000 0.000 0.191 15 E C 1.706 178.314 176.600 0.014 0.000 0.973 15 E CA 0.359 56.770 56.400 0.018 0.000 0.829 15 E CB 0.381 30.080 29.700 -0.001 0.000 0.781 15 E HN 0.143 nan 8.360 nan 0.000 0.466 16 R N -0.058 120.440 120.500 -0.002 0.000 2.090 16 R HA -0.010 4.330 4.340 0.000 0.000 0.228 16 R C 2.481 178.855 176.300 0.124 0.000 1.110 16 R CA 1.082 57.173 56.100 -0.015 0.000 0.973 16 R CB -0.216 29.958 30.300 -0.210 0.000 0.869 16 R HN -0.022 nan 8.270 nan 0.000 0.440 17 S N 0.408 116.258 115.700 0.250 0.000 2.423 17 S HA -0.140 4.330 4.470 0.000 0.000 0.231 17 S C 1.718 176.311 174.600 -0.011 0.000 1.014 17 S CA 1.226 59.607 58.200 0.301 0.000 0.965 17 S CB 0.030 63.485 63.200 0.426 0.000 0.785 17 S HN 0.189 nan 8.310 nan 0.000 0.495 18 E N 0.764 120.973 120.200 0.015 0.000 2.086 18 E HA 0.066 4.416 4.350 0.000 0.000 0.190 18 E C 1.817 178.382 176.600 -0.058 0.000 0.975 18 E CA 0.476 56.863 56.400 -0.021 0.000 0.813 18 E CB -0.445 29.262 29.700 0.010 0.000 0.768 18 E HN 0.410 nan 8.360 nan 0.000 0.457 19 L N 0.183 121.380 121.223 -0.044 0.000 2.083 19 L HA -0.035 4.305 4.340 0.000 0.000 0.209 19 L C 2.031 178.854 176.870 -0.078 0.000 1.083 19 L CA 2.137 56.952 54.840 -0.041 0.000 0.752 19 L CB -0.787 41.263 42.059 -0.015 0.000 0.899 19 L HN 0.154 nan 8.230 nan 0.000 0.433 20 A N -0.832 121.893 122.820 -0.158 0.000 1.872 20 A HA -0.160 4.160 4.320 0.000 0.000 0.214 20 A C 2.507 179.890 177.584 -0.334 0.000 1.187 20 A CA 1.339 53.215 52.037 -0.267 0.000 0.614 20 A CB -0.585 18.120 19.000 -0.492 0.000 0.826 20 A HN 0.399 nan 8.150 nan 0.000 0.442 21 R N -0.081 120.162 120.500 -0.428 0.000 2.105 21 R HA -0.131 4.209 4.340 0.000 0.000 0.239 21 R C 2.024 178.276 176.300 -0.079 0.000 1.135 21 R CA 1.833 57.798 56.100 -0.225 0.000 0.967 21 R CB -0.220 30.003 30.300 -0.128 0.000 0.861 21 R HN 0.527 nan 8.270 nan 0.000 0.442 22 K N -1.295 119.064 120.400 -0.068 0.000 2.155 22 K HA -0.034 4.286 4.320 0.000 0.000 0.203 22 K C 1.997 178.588 176.600 -0.015 0.000 1.052 22 K CA 1.088 57.358 56.287 -0.027 0.000 0.948 22 K CB -0.117 32.370 32.500 -0.021 0.000 0.728 22 K HN 0.257 nan 8.250 nan 0.000 0.448 23 G N 1.254 110.039 108.800 -0.025 0.000 2.408 23 G HA2 -0.192 3.768 3.960 0.000 0.000 0.217 23 G HA3 -0.192 3.768 3.960 0.000 0.000 0.217 23 G C 1.460 176.372 174.900 0.021 0.000 1.150 23 G CA 0.465 45.565 45.100 0.000 0.000 0.776 23 G HN 0.124 nan 8.290 nan 0.000 0.542 24 I N 1.187 121.767 120.570 0.017 0.000 2.439 24 I HA -0.058 4.112 4.170 0.000 0.000 0.251 24 I C 3.128 179.268 176.117 0.038 0.000 1.139 24 I CA 0.757 62.083 61.300 0.043 0.000 1.438 24 I CB -0.024 38.010 38.000 0.056 0.000 1.085 24 I HN 0.231 nan 8.210 nan 0.000 0.427 25 A N 0.431 123.266 122.820 0.025 0.000 2.014 25 A HA -0.140 4.180 4.320 0.000 0.000 0.218 25 A C 2.386 179.985 177.584 0.025 0.000 1.163 25 A CA 1.041 53.093 52.037 0.025 0.000 0.652 25 A CB -0.436 18.575 19.000 0.018 0.000 0.808 25 A HN 0.288 nan 8.150 nan 0.000 0.449 26 R N -0.700 119.814 120.500 0.024 0.000 2.240 26 R HA 0.221 4.561 4.340 0.000 0.000 0.203 26 R C 0.895 177.216 176.300 0.036 0.000 1.011 26 R CA 0.552 56.667 56.100 0.026 0.000 1.007 26 R CB -0.145 30.168 30.300 0.021 0.000 0.911 26 R HN 0.496 nan 8.270 nan 0.000 0.468 27 A N 1.175 124.024 122.820 0.047 0.000 2.287 27 A HA 0.295 4.615 4.320 0.000 0.000 0.273 27 A C -0.341 177.277 177.584 0.056 0.000 1.091 27 A CA -0.563 51.513 52.037 0.065 0.000 0.817 27 A CB 0.486 19.543 19.000 0.095 0.000 1.069 27 A HN 0.018 nan 8.150 nan 0.000 0.492 28 K N 0.537 120.976 120.400 0.064 0.000 2.187 28 K HA 0.291 4.611 4.320 0.000 0.000 0.247 28 K C 0.161 176.785 176.600 0.039 0.000 1.019 28 K CA 0.147 56.464 56.287 0.050 0.000 0.893 28 K CB 0.288 32.823 32.500 0.058 0.000 1.025 28 K HN 0.610 nan 8.250 nan 0.000 0.500 29 S N -0.070 115.647 115.700 0.028 0.000 2.608 29 S HA 0.553 5.023 4.470 0.000 0.000 0.291 29 S C -0.412 174.197 174.600 0.015 0.000 1.146 29 S CA -0.893 57.319 58.200 0.019 0.000 1.043 29 S CB 1.443 64.653 63.200 0.017 0.000 1.037 29 S HN 0.274 nan 8.310 nan 0.000 0.520 30 V N 1.821 121.739 119.914 0.007 0.000 2.841 30 V HA 0.623 4.743 4.120 0.000 0.000 0.310 30 V C -0.830 175.284 176.094 0.032 0.000 1.090 30 V CA -0.698 61.610 62.300 0.014 0.000 0.930 30 V CB 1.938 33.746 31.823 -0.026 0.000 1.014 30 V HN 0.639 nan 8.190 nan 0.000 0.425 31 V N 2.280 122.229 119.914 0.057 0.000 2.656 31 V HA 0.914 5.034 4.120 0.000 0.000 0.307 31 V C -0.093 176.058 176.094 0.094 0.000 1.051 31 V CA -0.423 61.915 62.300 0.062 0.000 0.893 31 V CB 2.011 33.850 31.823 0.026 0.000 0.999 31 V HN 1.119 nan 8.190 nan 0.000 0.426 32 A N 5.956 128.828 122.820 0.086 0.000 2.353 32 A HA 0.956 5.276 4.320 0.000 0.000 0.299 32 A C -1.026 176.579 177.584 0.035 0.000 1.089 32 A CA -0.484 51.565 52.037 0.020 0.000 0.736 32 A CB 1.252 20.287 19.000 0.057 0.000 1.195 32 A HN 1.191 nan 8.150 nan 0.000 0.447 33 L N 0.269 121.498 121.223 0.009 0.000 2.445 33 L HA 0.991 5.331 4.340 0.000 0.000 0.262 33 L C -0.123 176.854 176.870 0.177 0.000 0.974 33 L CA -1.024 53.912 54.840 0.159 0.000 0.822 33 L CB 2.023 44.249 42.059 0.279 0.000 1.339 33 L HN 0.746 nan 8.230 nan 0.000 0.409 34 A N 2.213 125.191 122.820 0.263 0.000 2.401 34 A HA 0.649 4.969 4.320 0.000 0.000 0.259 34 A C -0.748 177.030 177.584 0.323 0.000 1.103 34 A CA -0.058 52.120 52.037 0.235 0.000 0.789 34 A CB 0.047 19.164 19.000 0.194 0.000 1.035 34 A HN 0.941 nan 8.150 nan 0.000 0.491 35 Y N -1.196 119.128 120.300 0.040 0.000 2.965 35 Y HA 0.686 5.236 4.550 -0.000 0.000 0.310 35 Y C 1.163 177.059 175.900 -0.006 0.000 1.480 35 Y CA -0.342 57.753 58.100 -0.008 0.000 1.094 35 Y CB 0.680 39.117 38.460 -0.038 0.000 1.377 35 Y HN 0.604 nan 8.280 nan 0.000 0.514 36 A N 0.616 123.383 122.820 -0.089 0.000 1.877 36 A HA 0.056 4.376 4.320 0.000 0.000 0.216 36 A C 1.883 179.223 177.584 -0.406 0.000 1.186 36 A CA 1.805 53.737 52.037 -0.174 0.000 0.620 36 A CB -1.686 17.315 19.000 0.001 0.000 0.822 36 A HN 1.145 nan 8.150 nan 0.000 0.443 37 G N -2.270 106.034 108.800 -0.827 0.000 3.088 37 G HA2 0.449 4.409 3.960 0.000 0.000 0.212 37 G HA3 0.449 4.409 3.960 0.000 0.000 0.212 37 G C 0.729 175.195 174.900 -0.722 0.000 1.173 37 G CA 0.777 45.505 45.100 -0.622 0.000 0.779 37 G HN 1.442 nan 8.290 nan 0.000 0.540 38 G N -1.301 106.920 108.800 -0.965 0.000 2.174 38 G HA2 0.135 4.095 3.960 0.000 0.000 0.070 38 G HA3 0.135 4.095 3.960 0.000 0.000 0.070 38 G C -1.319 173.409 174.900 -0.287 0.000 1.120 38 G CA 0.021 44.850 45.100 -0.452 0.000 1.194 38 G HN 0.631 nan 8.290 nan 0.000 0.435 39 V N 0.928 120.823 119.914 -0.033 0.000 2.656 39 V HA 0.758 4.878 4.120 0.000 0.000 0.307 39 V C -0.800 175.300 176.094 0.009 0.000 1.051 39 V CA -0.556 61.738 62.300 -0.011 0.000 0.893 39 V CB 1.631 33.326 31.823 -0.214 0.000 0.999 39 V HN 1.017 nan 8.190 nan 0.000 0.426 40 L N 4.716 125.892 121.223 -0.078 0.000 2.341 40 L HA 0.745 5.085 4.340 0.000 0.000 0.278 40 L C -1.414 175.285 176.870 -0.286 0.000 1.005 40 L CA 0.148 54.902 54.840 -0.143 0.000 0.818 40 L CB 1.352 43.307 42.059 -0.173 0.000 1.259 40 L HN 0.461 nan 8.230 nan 0.000 0.418 41 F N 4.767 124.752 119.950 0.058 0.000 2.467 41 F HA 0.687 5.214 4.527 0.000 0.000 0.336 41 F C -0.313 175.504 175.800 0.029 0.000 1.123 41 F CA -0.759 57.276 58.000 0.059 0.000 0.964 41 F CB 2.007 41.066 39.000 0.098 0.000 1.136 41 F HN 0.127 nan 8.300 nan 0.000 0.447 42 V N 2.781 122.804 119.914 0.182 0.000 2.577 42 V HA 0.873 4.993 4.120 0.000 0.000 0.303 42 V C -0.563 175.585 176.094 0.090 0.000 1.042 42 V CA -0.851 61.512 62.300 0.104 0.000 0.872 42 V CB 1.541 33.389 31.823 0.042 0.000 0.998 42 V HN 0.899 nan 8.190 nan 0.000 0.423 43 A N 2.958 125.825 122.820 0.079 0.000 2.414 43 A HA 0.745 5.065 4.320 0.000 0.000 0.306 43 A C -0.429 177.185 177.584 0.050 0.000 1.054 43 A CA -0.653 51.419 52.037 0.059 0.000 0.724 43 A CB 1.448 20.483 19.000 0.059 0.000 1.267 43 A HN 0.881 nan 8.150 nan 0.000 0.418 44 E N 1.962 122.187 120.200 0.041 0.000 1.944 44 E HA 0.165 4.515 4.350 0.000 0.000 0.272 44 E C -0.781 175.848 176.600 0.048 0.000 1.195 44 E CA -0.118 56.304 56.400 0.037 0.000 0.926 44 E CB 0.107 29.825 29.700 0.030 0.000 1.051 44 E HN 0.476 nan 8.360 nan 0.000 0.404 45 N N 5.792 124.522 118.700 0.050 0.000 2.519 45 N HA 0.206 4.946 4.740 0.000 0.000 0.286 45 N C -2.127 173.407 175.510 0.039 0.000 1.079 45 N CA -2.106 50.978 53.050 0.057 0.000 0.878 45 N CB 1.782 40.318 38.487 0.081 0.000 1.375 45 N HN 0.225 nan 8.380 nan 0.000 0.514 46 P HA -0.049 nan 4.420 nan 0.000 0.217 46 P C 0.433 177.738 177.300 0.008 0.000 1.151 46 P CA 0.515 63.624 63.100 0.015 0.000 0.828 46 P CB 0.309 32.014 31.700 0.008 0.000 0.788 47 S N 0.166 115.867 115.700 0.001 0.000 2.533 47 S HA 0.063 4.533 4.470 0.000 0.000 0.282 47 S C 1.695 176.295 174.600 0.000 0.000 1.304 47 S CA -0.577 57.614 58.200 -0.015 0.000 1.063 47 S CB 0.297 63.465 63.200 -0.053 0.000 0.881 47 S HN 0.098 nan 8.310 nan 0.000 0.493 48 R N 2.851 123.350 120.500 -0.003 0.000 2.075 48 R HA -0.039 4.301 4.340 0.000 0.000 0.232 48 R C 1.742 178.050 176.300 0.013 0.000 1.126 48 R CA 1.692 57.797 56.100 0.009 0.000 0.963 48 R CB -0.806 29.497 30.300 0.005 0.000 0.858 48 R HN 0.656 nan 8.270 nan 0.000 0.435 49 S N 0.716 116.410 115.700 -0.009 0.000 2.524 49 S HA 0.233 4.703 4.470 0.000 0.000 0.216 49 S C 0.848 175.434 174.600 -0.022 0.000 0.987 49 S CA -0.317 57.877 58.200 -0.010 0.000 0.909 49 S CB 0.072 63.257 63.200 -0.026 0.000 0.781 49 S HN 0.108 nan 8.310 nan 0.000 0.521 50 L N 2.313 123.496 121.223 -0.068 0.000 2.287 50 L HA 0.480 4.820 4.340 0.000 0.000 0.287 50 L C -0.464 176.471 176.870 0.108 0.000 1.022 50 L CA -0.469 54.290 54.840 -0.134 0.000 0.814 50 L CB 1.297 43.048 42.059 -0.514 0.000 1.217 50 L HN 0.113 nan 8.230 nan 0.000 0.420 51 Q N 2.801 122.793 119.800 0.321 0.000 2.307 51 Q HA 0.313 4.653 4.340 0.000 0.000 0.262 51 Q C -0.101 176.199 176.000 0.500 0.000 0.961 51 Q CA -0.595 55.415 55.803 0.344 0.000 0.882 51 Q CB 2.526 31.411 28.738 0.245 0.000 1.264 51 Q HN 0.467 nan 8.270 nan 0.000 0.446 52 K N 1.389 122.005 120.400 0.360 0.000 2.393 52 K HA 0.225 4.545 4.320 0.000 0.000 0.193 52 K C 0.083 176.732 176.600 0.083 0.000 1.026 52 K CA 0.496 56.921 56.287 0.230 0.000 1.064 52 K CB 0.517 33.076 32.500 0.097 0.000 0.833 52 K HN 0.479 nan 8.250 nan 0.000 0.521 53 I N -0.072 120.581 120.570 0.139 0.000 2.569 53 I HA 0.211 4.381 4.170 0.000 0.000 0.296 53 I C -0.470 175.717 176.117 0.117 0.000 1.028 53 I CA -0.684 60.655 61.300 0.064 0.000 1.082 53 I CB 2.186 40.216 38.000 0.050 0.000 1.264 53 I HN -0.169 nan 8.210 nan 0.000 0.429 54 S N 3.637 119.332 115.700 -0.007 0.000 2.588 54 S HA 0.316 4.786 4.470 0.000 0.000 0.269 54 S C -1.435 172.759 174.600 -0.677 0.000 1.157 54 S CA -0.718 57.301 58.200 -0.301 0.000 0.824 54 S CB 1.752 64.859 63.200 -0.155 0.000 1.126 54 S HN 0.685 nan 8.310 nan 0.000 0.464 55 E N 1.757 121.338 120.200 -1.033 0.000 2.313 55 E HA 0.461 4.811 4.350 0.000 0.000 0.272 55 E C -0.039 176.408 176.600 -0.255 0.000 1.038 55 E CA -0.470 55.487 56.400 -0.738 0.000 0.863 55 E CB 0.750 30.011 29.700 -0.732 0.000 1.060 55 E HN 0.656 nan 8.360 nan 0.000 0.402 56 L N 2.824 124.023 121.223 -0.039 0.000 2.519 56 L HA 0.305 4.645 4.340 0.000 0.000 0.194 56 L C 0.030 177.031 176.870 0.217 0.000 1.072 56 L CA -0.082 54.807 54.840 0.082 0.000 0.845 56 L CB 0.422 42.587 42.059 0.178 0.000 1.138 56 L HN 0.576 nan 8.230 nan 0.000 0.487 57 Y N -0.519 119.811 120.300 0.050 0.000 2.728 57 Y HA 0.155 4.705 4.550 -0.000 0.000 0.330 57 Y C 0.393 176.343 175.900 0.083 0.000 1.234 57 Y CA -1.088 57.051 58.100 0.065 0.000 1.070 57 Y CB 0.854 39.365 38.460 0.086 0.000 1.300 57 Y HN -0.062 nan 8.280 nan 0.000 0.467 58 D N 0.238 120.591 120.400 -0.079 0.000 2.268 58 D HA -0.228 4.412 4.640 0.000 0.000 0.189 58 D C 1.227 177.584 176.300 0.094 0.000 1.010 58 D CA 1.987 55.985 54.000 -0.003 0.000 0.862 58 D CB 0.127 40.945 40.800 0.030 0.000 0.943 58 D HN 0.381 nan 8.370 nan 0.000 0.451 59 R N -0.436 120.137 120.500 0.121 0.000 2.437 59 R HA 0.228 4.568 4.340 0.000 0.000 0.257 59 R C -0.298 176.103 176.300 0.168 0.000 0.927 59 R CA -0.007 56.136 56.100 0.071 0.000 1.078 59 R CB 1.174 31.391 30.300 -0.137 0.000 1.161 59 R HN 0.071 nan 8.270 nan 0.000 0.529 60 V N 0.621 120.677 119.914 0.237 0.000 2.398 60 V HA 0.625 4.745 4.120 0.000 0.000 0.286 60 V C 0.568 176.842 176.094 0.301 0.000 1.026 60 V CA -0.859 61.606 62.300 0.276 0.000 0.868 60 V CB 1.654 33.639 31.823 0.269 0.000 0.982 60 V HN 0.218 nan 8.190 nan 0.000 0.443 61 G N 2.573 111.601 108.800 0.379 0.000 2.568 61 G HA2 0.762 4.723 3.960 0.000 0.000 0.313 61 G HA3 0.762 4.723 3.960 0.000 0.000 0.313 61 G C -1.745 173.319 174.900 0.274 0.000 1.227 61 G CA -0.557 44.743 45.100 0.334 0.000 0.979 61 G HN 0.538 nan 8.290 nan 0.000 0.486 62 F N 0.175 120.017 119.950 -0.180 0.000 2.578 62 F HA 0.747 5.274 4.527 0.000 0.000 0.311 62 F C -0.365 175.224 175.800 -0.352 0.000 1.094 62 F CA -0.693 57.206 58.000 -0.169 0.000 0.923 62 F CB 2.250 41.183 39.000 -0.112 0.000 1.230 62 F HN 0.790 nan 8.300 nan 0.000 0.450 63 A N 3.639 125.978 122.820 -0.802 0.000 2.520 63 A HA 0.965 5.285 4.320 0.000 0.000 0.298 63 A C -1.828 175.189 177.584 -0.945 0.000 1.051 63 A CA -0.096 51.569 52.037 -0.620 0.000 0.690 63 A CB 1.329 20.203 19.000 -0.208 0.000 1.281 63 A HN 1.655 nan 8.150 nan 0.000 0.402 64 A N 0.261 122.586 122.820 -0.825 0.000 2.594 64 A HA 1.025 5.345 4.320 0.000 0.000 0.291 64 A C -0.506 176.589 177.584 -0.816 0.000 1.105 64 A CA -0.062 51.424 52.037 -0.918 0.000 0.694 64 A CB 1.425 19.720 19.000 -1.174 0.000 1.291 64 A HN 2.610 nan 8.150 nan 0.000 0.410 65 A N -0.335 122.158 122.820 -0.545 0.000 2.449 65 A HA 1.006 5.326 4.320 0.000 0.000 0.302 65 A C 0.286 177.870 177.584 -0.001 0.000 1.048 65 A CA 0.311 52.208 52.037 -0.232 0.000 0.708 65 A CB 1.181 20.120 19.000 -0.102 0.000 1.274 65 A HN 2.877 nan 8.150 nan 0.000 0.410 66 G N 0.634 109.565 108.800 0.219 0.000 2.255 66 G HA2 0.125 4.085 3.960 0.000 0.000 0.216 66 G HA3 0.125 4.085 3.960 0.000 0.000 0.216 66 G C -0.511 174.614 174.900 0.374 0.000 1.307 66 G CA -0.262 45.007 45.100 0.282 0.000 1.162 66 G HN 0.901 nan 8.290 nan 0.000 0.494 67 K N 0.615 121.141 120.400 0.209 0.000 2.349 67 K HA 0.468 4.788 4.320 0.000 0.000 0.289 67 K C 1.247 177.690 176.600 -0.261 0.000 1.064 67 K CA -0.267 56.035 56.287 0.024 0.000 0.947 67 K CB 0.189 32.661 32.500 -0.046 0.000 1.007 67 K HN 0.424 nan 8.250 nan 0.000 0.478 68 F N 5.074 124.689 119.950 -0.557 0.000 2.027 68 F HA -0.384 4.143 4.527 -0.000 0.000 0.297 68 F C 1.625 176.915 175.800 -0.850 0.000 1.129 68 F CA 2.740 60.072 58.000 -1.113 0.000 1.195 68 F CB -0.397 38.274 39.000 -0.548 0.000 0.960 68 F HN 0.846 nan 8.300 nan 0.000 0.485 69 N N -0.526 117.949 118.700 -0.374 0.000 2.192 69 N HA -0.238 4.502 4.740 0.000 0.000 0.188 69 N C 1.442 176.688 175.510 -0.440 0.000 1.013 69 N CA 1.913 54.762 53.050 -0.335 0.000 0.863 69 N CB -0.668 37.741 38.487 -0.130 0.000 0.990 69 N HN 0.557 nan 8.380 nan 0.000 0.430 70 E N -0.287 119.603 120.200 -0.517 0.000 2.076 70 E HA -0.078 4.272 4.350 0.000 0.000 0.190 70 E C 1.501 177.941 176.600 -0.267 0.000 0.979 70 E CA 1.099 57.123 56.400 -0.627 0.000 0.807 70 E CB -0.181 28.969 29.700 -0.916 0.000 0.761 70 E HN 0.687 nan 8.360 nan 0.000 0.454 71 F N 0.616 120.444 119.950 -0.203 0.000 2.456 71 F HA 0.139 4.666 4.527 -0.000 0.000 0.298 71 F C 1.567 177.299 175.800 -0.113 0.000 1.104 71 F CA 0.649 58.622 58.000 -0.044 0.000 1.435 71 F CB -0.462 38.558 39.000 0.032 0.000 1.078 71 F HN -0.147 nan 8.300 nan 0.000 0.546 72 D N 0.560 120.706 120.400 -0.422 0.000 2.144 72 D HA -0.190 4.450 4.640 0.000 0.000 0.200 72 D C 2.084 178.263 176.300 -0.203 0.000 0.978 72 D CA 1.180 54.917 54.000 -0.437 0.000 0.833 72 D CB -0.311 39.913 40.800 -0.960 0.000 0.961 72 D HN 0.191 nan 8.370 nan 0.000 0.470 73 N N -0.217 118.397 118.700 -0.143 0.000 2.104 73 N HA -0.136 4.604 4.740 0.000 0.000 0.190 73 N C 1.584 177.142 175.510 0.079 0.000 1.024 73 N CA 0.661 53.706 53.050 -0.008 0.000 0.853 73 N CB -0.083 38.443 38.487 0.066 0.000 1.008 73 N HN 0.191 nan 8.380 nan 0.000 0.424 74 L N 1.610 122.930 121.223 0.163 0.000 2.093 74 L HA -0.022 4.318 4.340 0.000 0.000 0.208 74 L C 2.504 179.472 176.870 0.164 0.000 1.085 74 L CA 1.135 56.145 54.840 0.283 0.000 0.755 74 L CB -0.961 41.327 42.059 0.383 0.000 0.904 74 L HN 0.148 nan 8.230 nan 0.000 0.435 75 R N -0.471 119.932 120.500 -0.163 0.000 2.073 75 R HA -0.143 4.197 4.340 0.000 0.000 0.234 75 R C 2.393 178.531 176.300 -0.270 0.000 1.134 75 R CA 1.333 57.049 56.100 -0.640 0.000 0.952 75 R CB -0.038 29.821 30.300 -0.735 0.000 0.850 75 R HN 0.258 nan 8.270 nan 0.000 0.433 76 R N -0.755 119.661 120.500 -0.140 0.000 2.081 76 R HA -0.063 4.277 4.340 0.000 0.000 0.235 76 R C 2.358 178.647 176.300 -0.018 0.000 1.131 76 R CA 1.328 57.385 56.100 -0.071 0.000 0.960 76 R CB -0.457 29.813 30.300 -0.049 0.000 0.856 76 R HN 0.386 nan 8.270 nan 0.000 0.436 77 G N -0.024 108.788 108.800 0.020 0.000 2.422 77 G HA2 -0.188 3.772 3.960 0.000 0.000 0.218 77 G HA3 -0.188 3.772 3.960 0.000 0.000 0.218 77 G C 1.434 176.351 174.900 0.028 0.000 1.140 77 G CA 0.766 45.890 45.100 0.039 0.000 0.775 77 G HN 0.452 nan 8.290 nan 0.000 0.545 78 G N 0.926 109.737 108.800 0.019 0.000 2.394 78 G HA2 -0.095 3.865 3.960 0.000 0.000 0.215 78 G HA3 -0.095 3.865 3.960 0.000 0.000 0.215 78 G C 1.739 176.680 174.900 0.069 0.000 1.165 78 G CA 0.587 45.678 45.100 -0.016 0.000 0.784 78 G HN 0.421 nan 8.290 nan 0.000 0.535 79 I N 0.202 120.790 120.570 0.030 0.000 2.286 79 I HA -0.176 3.994 4.170 0.000 0.000 0.248 79 I C 2.824 178.978 176.117 0.062 0.000 1.115 79 I CA 1.291 62.619 61.300 0.046 0.000 1.392 79 I CB -0.053 37.941 38.000 -0.011 0.000 1.065 79 I HN 0.185 nan 8.210 nan 0.000 0.418 80 Q N 0.747 120.576 119.800 0.049 0.000 2.084 80 Q HA -0.250 4.090 4.340 0.000 0.000 0.202 80 Q C 2.044 178.080 176.000 0.059 0.000 0.978 80 Q CA 1.977 57.807 55.803 0.045 0.000 0.844 80 Q CB -0.446 28.318 28.738 0.043 0.000 0.898 80 Q HN 0.479 nan 8.270 nan 0.000 0.426 81 F N 0.108 120.022 119.950 -0.059 0.000 2.084 81 F HA -0.051 4.476 4.527 0.000 0.000 0.296 81 F C 1.961 177.715 175.800 -0.077 0.000 1.111 81 F CA 1.601 59.554 58.000 -0.077 0.000 1.224 81 F CB -0.753 38.163 39.000 -0.140 0.000 0.991 81 F HN 0.143 nan 8.300 nan 0.000 0.471 82 A N 0.104 122.909 122.820 -0.025 0.000 1.883 82 A HA -0.218 4.102 4.320 0.000 0.000 0.217 82 A C 1.965 179.415 177.584 -0.223 0.000 1.186 82 A CA 2.121 54.029 52.037 -0.214 0.000 0.624 82 A CB -1.120 17.847 19.000 -0.055 0.000 0.822 82 A HN 0.462 nan 8.150 nan 0.000 0.444 83 D N -0.740 119.691 120.400 0.050 0.000 2.144 83 D HA -0.079 4.561 4.640 0.000 0.000 0.199 83 D C 2.019 178.347 176.300 0.048 0.000 0.984 83 D CA 1.779 55.874 54.000 0.158 0.000 0.834 83 D CB -0.610 40.256 40.800 0.110 0.000 0.955 83 D HN 0.412 nan 8.370 nan 0.000 0.465 84 T N 0.904 115.418 114.554 -0.067 0.000 2.777 84 T HA -0.077 4.273 4.350 0.000 0.000 0.266 84 T C 1.923 176.556 174.700 -0.112 0.000 1.040 84 T CA 0.710 62.766 62.100 -0.074 0.000 1.141 84 T CB 0.164 68.959 68.868 -0.122 0.000 0.868 84 T HN 0.031 nan 8.240 nan 0.000 0.444 85 R N 0.832 121.160 120.500 -0.286 0.000 2.075 85 R HA 0.052 4.392 4.340 0.000 0.000 0.232 85 R C 2.810 179.096 176.300 -0.024 0.000 1.126 85 R CA 1.342 57.319 56.100 -0.206 0.000 0.963 85 R CB -1.280 28.753 30.300 -0.444 0.000 0.858 85 R HN 0.485 nan 8.270 nan 0.000 0.435 86 G N -0.459 108.303 108.800 -0.064 0.000 2.432 86 G HA2 -0.297 3.663 3.960 0.000 0.000 0.219 86 G HA3 -0.297 3.663 3.960 0.000 0.000 0.219 86 G C 1.350 176.347 174.900 0.162 0.000 1.135 86 G CA 0.397 45.555 45.100 0.097 0.000 0.767 86 G HN 0.335 nan 8.290 nan 0.000 0.550 87 Y N 1.570 121.872 120.300 0.002 0.000 2.314 87 Y HA 0.321 4.871 4.550 -0.000 0.000 0.294 87 Y C 2.748 178.589 175.900 -0.099 0.000 1.119 87 Y CA 0.703 58.788 58.100 -0.026 0.000 1.179 87 Y CB -0.122 38.319 38.460 -0.033 0.000 1.025 87 Y HN 0.207 nan 8.280 nan 0.000 0.541 88 A N -1.385 121.307 122.820 -0.213 0.000 2.067 88 A HA 0.038 4.358 4.320 0.000 0.000 0.217 88 A C 0.583 177.745 177.584 -0.704 0.000 1.156 88 A CA 1.166 52.903 52.037 -0.500 0.000 0.683 88 A CB -0.481 18.184 19.000 -0.559 0.000 0.808 88 A HN 0.524 nan 8.150 nan 0.000 0.455 89 Y N -1.872 118.353 120.300 -0.125 0.000 2.443 89 Y HA 0.543 5.093 4.550 0.000 0.000 0.140 89 Y C -0.067 175.789 175.900 -0.073 0.000 1.476 89 Y CA -0.691 57.351 58.100 -0.095 0.000 1.595 89 Y CB 0.071 38.483 38.460 -0.079 0.000 1.111 89 Y HN 0.110 nan 8.280 nan 0.000 0.340 90 D N -1.380 119.126 120.400 0.177 0.000 2.547 90 D HA 0.394 5.034 4.640 0.000 0.000 0.231 90 D C 0.410 176.794 176.300 0.141 0.000 1.099 90 D CA -0.518 53.548 54.000 0.110 0.000 0.901 90 D CB 1.700 42.544 40.800 0.074 0.000 1.478 90 D HN 0.224 nan 8.370 nan 0.000 0.471 91 R N 0.583 121.197 120.500 0.191 0.000 2.081 91 R HA -0.023 4.317 4.340 0.000 0.000 0.235 91 R C 1.810 178.293 176.300 0.304 0.000 1.131 91 R CA 0.918 57.224 56.100 0.344 0.000 0.960 91 R CB -0.013 30.483 30.300 0.327 0.000 0.856 91 R HN 0.320 nan 8.270 nan 0.000 0.436 92 R N 0.768 121.374 120.500 0.177 0.000 2.120 92 R HA -0.099 4.241 4.340 0.000 0.000 0.234 92 R C 1.547 177.903 176.300 0.094 0.000 1.123 92 R CA 1.200 57.362 56.100 0.103 0.000 0.975 92 R CB -0.243 30.005 30.300 -0.086 0.000 0.866 92 R HN 0.339 nan 8.270 nan 0.000 0.446 93 D N 0.750 121.182 120.400 0.054 0.000 2.144 93 D HA -0.077 4.563 4.640 0.000 0.000 0.199 93 D C 0.696 176.987 176.300 -0.015 0.000 0.984 93 D CA 0.748 54.744 54.000 -0.007 0.000 0.834 93 D CB -0.085 40.687 40.800 -0.047 0.000 0.955 93 D HN -0.047 nan 8.370 nan 0.000 0.465 94 V N 1.480 121.378 119.914 -0.026 0.000 2.673 94 V HA 0.132 4.252 4.120 0.000 0.000 0.303 94 V C 0.828 176.942 176.094 0.034 0.000 1.046 94 V CA 0.426 62.669 62.300 -0.095 0.000 1.126 94 V CB 1.069 32.646 31.823 -0.411 0.000 0.934 94 V HN 0.281 nan 8.190 nan 0.000 0.487 95 T N 1.006 115.585 114.554 0.041 0.000 2.864 95 T HA 0.550 4.900 4.350 0.000 0.000 0.299 95 T C 0.995 175.747 174.700 0.086 0.000 1.166 95 T CA -0.070 62.084 62.100 0.091 0.000 1.007 95 T CB 1.739 70.654 68.868 0.080 0.000 1.219 95 T HN 0.669 nan 8.240 nan 0.000 0.506 96 G N 0.275 109.155 108.800 0.135 0.000 2.422 96 G HA2 -0.153 3.807 3.960 0.000 0.000 0.218 96 G HA3 -0.153 3.807 3.960 0.000 0.000 0.218 96 G C 1.400 176.239 174.900 -0.102 0.000 1.140 96 G CA 0.711 45.899 45.100 0.147 0.000 0.775 96 G HN 0.863 nan 8.290 nan 0.000 0.545 97 R N 0.274 120.680 120.500 -0.156 0.000 2.081 97 R HA -0.100 4.240 4.340 0.000 0.000 0.235 97 R C 2.482 178.626 176.300 -0.261 0.000 1.131 97 R CA 1.908 57.763 56.100 -0.408 0.000 0.960 97 R CB -0.513 29.706 30.300 -0.135 0.000 0.856 97 R HN 0.469 nan 8.270 nan 0.000 0.436 98 Q N 0.277 120.014 119.800 -0.105 0.000 2.096 98 Q HA -0.155 4.185 4.340 0.000 0.000 0.204 98 Q C 2.268 178.203 176.000 -0.109 0.000 0.982 98 Q CA 1.771 57.547 55.803 -0.045 0.000 0.850 98 Q CB -0.019 28.758 28.738 0.066 0.000 0.901 98 Q HN 0.389 nan 8.270 nan 0.000 0.422 99 L N -0.563 120.613 121.223 -0.078 0.000 2.156 99 L HA -0.081 4.260 4.340 0.000 0.000 0.208 99 L C 2.354 179.148 176.870 -0.127 0.000 1.095 99 L CA 0.871 55.624 54.840 -0.145 0.000 0.770 99 L CB -0.350 41.741 42.059 0.052 0.000 0.914 99 L HN 0.229 nan 8.230 nan 0.000 0.439 100 A N -0.170 122.588 122.820 -0.104 0.000 1.902 100 A HA -0.230 4.090 4.320 0.000 0.000 0.217 100 A C 2.160 179.682 177.584 -0.103 0.000 1.181 100 A CA 1.846 53.832 52.037 -0.085 0.000 0.623 100 A CB -0.625 18.100 19.000 -0.459 0.000 0.818 100 A HN 0.424 nan 8.150 nan 0.000 0.443 101 N N 0.162 118.743 118.700 -0.198 0.000 2.084 101 N HA -0.140 4.600 4.740 0.000 0.000 0.190 101 N C 1.847 177.235 175.510 -0.204 0.000 1.030 101 N CA 1.730 54.675 53.050 -0.175 0.000 0.849 101 N CB -0.438 37.946 38.487 -0.171 0.000 1.012 101 N HN 0.256 nan 8.380 nan 0.000 0.423 102 V N 0.308 120.011 119.914 -0.351 0.000 2.358 102 V HA -0.206 3.914 4.120 0.000 0.000 0.246 102 V C 1.709 177.600 176.094 -0.338 0.000 1.047 102 V CA 1.513 63.507 62.300 -0.510 0.000 1.035 102 V CB -0.645 30.534 31.823 -1.075 0.000 0.658 102 V HN 0.232 nan 8.190 nan 0.000 0.452 103 Y N 0.968 121.154 120.300 -0.189 0.000 2.242 103 Y HA -0.028 4.522 4.550 0.000 0.000 0.291 103 Y C 2.612 178.462 175.900 -0.083 0.000 1.137 103 Y CA 1.334 59.379 58.100 -0.092 0.000 1.181 103 Y CB -1.181 37.264 38.460 -0.026 0.000 0.989 103 Y HN 0.339 nan 8.280 nan 0.000 0.527 104 A N -0.222 122.632 122.820 0.056 0.000 1.902 104 A HA -0.279 4.041 4.320 0.000 0.000 0.217 104 A C 2.248 179.814 177.584 -0.030 0.000 1.181 104 A CA 1.868 53.900 52.037 -0.008 0.000 0.623 104 A CB -0.862 18.113 19.000 -0.042 0.000 0.818 104 A HN 0.551 nan 8.150 nan 0.000 0.443 105 Q N -0.631 119.135 119.800 -0.057 0.000 2.084 105 Q HA -0.156 4.184 4.340 0.000 0.000 0.202 105 Q C 1.904 177.876 176.000 -0.046 0.000 0.978 105 Q CA 2.139 57.906 55.803 -0.060 0.000 0.844 105 Q CB -0.361 28.323 28.738 -0.090 0.000 0.898 105 Q HN 0.573 nan 8.270 nan 0.000 0.426 106 T N 1.574 116.100 114.554 -0.046 0.000 2.777 106 T HA -0.097 4.253 4.350 0.000 0.000 0.266 106 T C 1.720 176.401 174.700 -0.032 0.000 1.040 106 T CA 0.821 62.898 62.100 -0.037 0.000 1.141 106 T CB -0.082 68.777 68.868 -0.015 0.000 0.868 106 T HN 0.159 nan 8.240 nan 0.000 0.444 107 L N 1.330 122.557 121.223 0.006 0.000 2.056 107 L HA 0.073 4.413 4.340 0.000 0.000 0.207 107 L C 2.868 179.755 176.870 0.029 0.000 1.078 107 L CA 1.808 56.655 54.840 0.011 0.000 0.749 107 L CB -1.807 40.267 42.059 0.026 0.000 0.901 107 L HN 0.383 nan 8.230 nan 0.000 0.433 108 G N -1.460 107.347 108.800 0.012 0.000 2.418 108 G HA2 -0.247 3.713 3.960 0.000 0.000 0.217 108 G HA3 -0.247 3.713 3.960 0.000 0.000 0.217 108 G C 1.558 176.513 174.900 0.092 0.000 1.158 108 G CA 1.249 46.380 45.100 0.051 0.000 0.771 108 G HN 0.368 nan 8.290 nan 0.000 0.545 109 T N 1.431 116.003 114.554 0.030 0.000 2.746 109 T HA -0.042 4.308 4.350 0.000 0.000 0.267 109 T C 2.385 177.091 174.700 0.010 0.000 1.039 109 T CA 0.979 63.087 62.100 0.013 0.000 1.142 109 T CB -0.146 68.711 68.868 -0.019 0.000 0.866 109 T HN 0.269 nan 8.240 nan 0.000 0.444 110 I N 0.222 120.779 120.570 -0.021 0.000 2.286 110 I HA -0.120 4.050 4.170 0.000 0.000 0.248 110 I C 2.133 178.289 176.117 0.065 0.000 1.115 110 I CA 1.158 62.417 61.300 -0.067 0.000 1.392 110 I CB -0.403 37.435 38.000 -0.271 0.000 1.065 110 I HN 0.120 nan 8.210 nan 0.000 0.418 111 F N 1.808 121.749 119.950 -0.016 0.000 2.134 111 F HA -0.228 4.299 4.527 -0.000 0.000 0.299 111 F C 2.447 178.264 175.800 0.027 0.000 1.097 111 F CA 2.005 60.030 58.000 0.042 0.000 1.264 111 F CB -0.489 38.554 39.000 0.072 0.000 1.001 111 F HN 0.010 nan 8.300 nan 0.000 0.479 112 T N -1.285 113.296 114.554 0.045 0.000 2.837 112 T HA -0.054 4.296 4.350 0.000 0.000 0.248 112 T C 1.695 176.362 174.700 -0.056 0.000 1.033 112 T CA 1.076 63.147 62.100 -0.049 0.000 1.150 112 T CB -0.340 68.540 68.868 0.020 0.000 0.865 112 T HN 0.041 nan 8.240 nan 0.000 0.425 113 E N 1.183 121.368 120.200 -0.025 0.000 2.072 113 E HA 0.017 4.367 4.350 0.000 0.000 0.191 113 E C 1.277 177.859 176.600 -0.030 0.000 0.985 113 E CA 0.591 56.975 56.400 -0.027 0.000 0.801 113 E CB -0.019 29.669 29.700 -0.020 0.000 0.750 113 E HN 0.455 nan 8.360 nan 0.000 0.452 114 Q N -1.039 118.743 119.800 -0.031 0.000 2.417 114 Q HA 0.208 4.548 4.340 0.000 0.000 0.241 114 Q C 0.900 176.893 176.000 -0.012 0.000 1.008 114 Q CA 0.206 55.999 55.803 -0.016 0.000 0.901 114 Q CB 1.142 29.872 28.738 -0.014 0.000 1.259 114 Q HN 0.222 nan 8.270 nan 0.000 0.489 115 A N 3.347 126.173 122.820 0.009 0.000 1.940 115 A HA -0.115 4.205 4.320 0.000 0.000 0.219 115 A C 0.663 178.254 177.584 0.011 0.000 1.176 115 A CA 1.598 53.639 52.037 0.007 0.000 0.631 115 A CB -0.049 18.963 19.000 0.020 0.000 0.814 115 A HN 0.625 nan 8.150 nan 0.000 0.446 116 K N -0.723 119.705 120.400 0.047 0.000 2.477 116 K HA 0.466 4.786 4.320 0.000 0.000 0.255 116 K C -3.318 173.358 176.600 0.127 0.000 0.952 116 K CA -2.263 54.063 56.287 0.066 0.000 0.826 116 K CB 2.459 35.009 32.500 0.083 0.000 1.331 116 K HN -0.027 nan 8.250 nan 0.000 0.437 117 P HA 0.173 nan 4.420 nan 0.000 0.281 117 P C -1.089 176.446 177.300 0.392 0.000 1.264 117 P CA -0.505 62.768 63.100 0.287 0.000 0.824 117 P CB 0.535 32.482 31.700 0.412 0.000 1.092 118 Y N 0.421 120.832 120.300 0.184 0.000 2.436 118 Y HA 0.090 4.640 4.550 -0.000 0.000 0.336 118 Y C 1.287 177.272 175.900 0.142 0.000 1.049 118 Y CA -0.293 57.892 58.100 0.142 0.000 1.294 118 Y CB -0.044 38.501 38.460 0.142 0.000 1.179 118 Y HN 0.345 nan 8.280 nan 0.000 0.520 119 E N 3.493 123.799 120.200 0.177 0.000 2.346 119 E HA 0.275 4.625 4.350 0.000 0.000 0.317 119 E C -0.551 176.134 176.600 0.142 0.000 1.404 119 E CA -0.259 56.205 56.400 0.107 0.000 1.534 119 E CB -0.098 29.630 29.700 0.047 0.000 1.309 119 E HN 0.386 nan 8.360 nan 0.000 0.499 120 V N -1.980 118.057 119.914 0.204 0.000 3.130 120 V HA 0.600 4.720 4.120 0.000 0.000 0.310 120 V C -0.741 175.438 176.094 0.140 0.000 1.158 120 V CA -1.063 61.352 62.300 0.192 0.000 1.029 120 V CB 2.474 34.441 31.823 0.240 0.000 1.057 120 V HN 0.224 nan 8.190 nan 0.000 0.436 121 E N 1.292 121.510 120.200 0.029 0.000 2.274 121 E HA 0.631 4.981 4.350 0.000 0.000 0.269 121 E C -2.146 174.345 176.600 -0.181 0.000 0.891 121 E CA -0.663 55.716 56.400 -0.035 0.000 0.784 121 E CB 2.023 31.718 29.700 -0.009 0.000 1.225 121 E HN 0.695 nan 8.360 nan 0.000 0.412 122 L N 2.783 123.874 121.223 -0.220 0.000 2.334 122 L HA 0.547 4.887 4.340 0.000 0.000 0.273 122 L C -0.763 175.927 176.870 -0.300 0.000 1.013 122 L CA -0.853 53.748 54.840 -0.399 0.000 0.816 122 L CB 1.681 43.466 42.059 -0.457 0.000 1.278 122 L HN 0.660 nan 8.230 nan 0.000 0.431 123 C N 3.088 122.162 119.300 -0.377 0.000 2.397 123 C HA 0.827 5.287 4.460 0.000 0.000 0.325 123 C C -0.738 174.213 174.990 -0.065 0.000 1.201 123 C CA -0.489 58.447 59.018 -0.136 0.000 1.377 123 C CB 0.744 28.463 27.740 -0.035 0.000 2.038 123 C HN 0.526 nan 8.230 nan 0.000 0.457 124 V N 5.771 125.762 119.914 0.129 0.000 2.448 124 V HA 0.835 4.955 4.120 0.000 0.000 0.295 124 V C 0.449 176.759 176.094 0.361 0.000 1.025 124 V CA -0.033 62.429 62.300 0.270 0.000 0.859 124 V CB 1.442 33.451 31.823 0.310 0.000 0.988 124 V HN 1.140 nan 8.190 nan 0.000 0.431 125 A N 4.161 127.214 122.820 0.388 0.000 2.401 125 A HA 0.891 5.211 4.320 0.000 0.000 0.310 125 A C -0.714 177.057 177.584 0.312 0.000 1.075 125 A CA -0.605 51.630 52.037 0.329 0.000 0.746 125 A CB 1.719 20.909 19.000 0.318 0.000 1.277 125 A HN 0.797 nan 8.150 nan 0.000 0.425 126 E N 0.999 121.331 120.200 0.221 0.000 2.275 126 E HA 0.568 4.918 4.350 0.000 0.000 0.270 126 E C -1.138 175.524 176.600 0.103 0.000 0.882 126 E CA -0.662 55.847 56.400 0.182 0.000 0.758 126 E CB 2.052 31.871 29.700 0.200 0.000 1.195 126 E HN 0.779 nan 8.360 nan 0.000 0.419 127 V N 0.457 120.415 119.914 0.073 0.000 3.096 127 V HA 0.909 5.029 4.120 0.000 0.000 0.319 127 V C 0.269 176.358 176.094 -0.009 0.000 1.103 127 V CA -0.657 61.658 62.300 0.024 0.000 1.016 127 V CB 1.222 33.055 31.823 0.017 0.000 1.090 127 V HN 0.800 nan 8.190 nan 0.000 0.449 128 A N 0.787 123.608 122.820 0.001 0.000 2.406 128 A HA 0.398 4.718 4.320 0.000 0.000 0.243 128 A C 0.372 177.957 177.584 0.003 0.000 1.082 128 A CA -0.305 51.749 52.037 0.028 0.000 0.786 128 A CB -0.367 18.660 19.000 0.046 0.000 1.029 128 A HN 1.004 nan 8.150 nan 0.000 0.495 129 H N -0.653 118.469 119.070 0.088 0.000 2.679 129 H HA 0.072 4.628 4.556 0.000 0.000 0.369 129 H C -0.480 174.930 175.328 0.136 0.000 1.178 129 H CA 0.431 56.551 56.048 0.120 0.000 1.419 129 H CB 0.374 30.201 29.762 0.108 0.000 1.458 129 H HN 0.666 nan 8.280 nan 0.000 0.605 130 Y N 0.571 120.959 120.300 0.146 0.000 2.810 130 Y HA -0.013 4.537 4.550 0.000 0.000 0.332 130 Y C 1.337 177.283 175.900 0.076 0.000 1.243 130 Y CA 1.151 59.302 58.100 0.085 0.000 1.537 130 Y CB -0.072 38.432 38.460 0.073 0.000 1.265 130 Y HN 0.962 nan 8.280 nan 0.000 0.572 131 G N 3.974 112.484 108.800 -0.483 0.000 2.249 131 G HA2 -0.316 3.644 3.960 0.000 0.000 0.273 131 G HA3 -0.316 3.644 3.960 0.000 0.000 0.273 131 G C -0.121 174.697 174.900 -0.136 0.000 1.036 131 G CA 0.433 45.295 45.100 -0.397 0.000 0.824 131 G HN 0.734 nan 8.290 nan 0.000 0.504 132 E N -0.778 119.390 120.200 -0.054 0.000 2.277 132 E HA 0.682 5.032 4.350 0.000 0.000 0.266 132 E C -0.294 176.304 176.600 -0.003 0.000 0.901 132 E CA -0.517 55.886 56.400 0.005 0.000 0.782 132 E CB 1.584 31.337 29.700 0.087 0.000 1.228 132 E HN 0.098 nan 8.360 nan 0.000 0.424 133 T N 3.257 117.812 114.554 0.001 0.000 2.821 133 T HA 0.427 4.777 4.350 0.000 0.000 0.307 133 T C -1.293 173.414 174.700 0.011 0.000 1.034 133 T CA -0.451 61.647 62.100 -0.003 0.000 0.953 133 T CB 0.000 68.860 68.868 -0.014 0.000 0.968 133 T HN 0.354 nan 8.240 nan 0.000 0.462 134 K N 4.184 124.592 120.400 0.014 0.000 2.557 134 K HA 0.370 4.690 4.320 0.000 0.000 0.257 134 K C -0.629 175.976 176.600 0.009 0.000 0.933 134 K CA -0.826 55.473 56.287 0.020 0.000 0.820 134 K CB 1.608 34.135 32.500 0.045 0.000 1.330 134 K HN 0.537 nan 8.250 nan 0.000 0.432 135 R N 2.982 123.485 120.500 0.004 0.000 2.537 135 R HA 0.167 4.507 4.340 0.000 0.000 0.280 135 R C -2.229 174.067 176.300 -0.008 0.000 1.058 135 R CA -1.475 54.624 56.100 -0.002 0.000 1.057 135 R CB 0.156 30.455 30.300 -0.001 0.000 0.973 135 R HN 0.353 nan 8.270 nan 0.000 0.438 136 P HA -0.042 nan 4.420 nan 0.000 0.266 136 P C -0.902 176.368 177.300 -0.049 0.000 1.195 136 P CA 0.358 63.447 63.100 -0.018 0.000 0.768 136 P CB 0.571 32.259 31.700 -0.021 0.000 0.838 137 E N 1.652 121.822 120.200 -0.050 0.000 2.179 137 E HA 0.519 4.869 4.350 0.000 0.000 0.275 137 E C -0.921 175.541 176.600 -0.229 0.000 0.945 137 E CA -0.529 55.770 56.400 -0.169 0.000 0.792 137 E CB 0.824 30.472 29.700 -0.086 0.000 1.125 137 E HN 0.300 nan 8.360 nan 0.000 0.397 138 L N 3.713 124.678 121.223 -0.430 0.000 2.409 138 L HA 0.479 4.819 4.340 0.000 0.000 0.272 138 L C -1.420 175.155 176.870 -0.492 0.000 0.980 138 L CA -0.776 53.885 54.840 -0.298 0.000 0.826 138 L CB 1.041 42.996 42.059 -0.173 0.000 1.268 138 L HN 0.534 nan 8.230 nan 0.000 0.407 139 Y N 1.934 122.235 120.300 0.002 0.000 2.376 139 Y HA 0.552 5.102 4.550 0.000 0.000 0.340 139 Y C -0.136 175.743 175.900 -0.036 0.000 0.965 139 Y CA -0.710 57.381 58.100 -0.016 0.000 1.078 139 Y CB 1.966 40.434 38.460 0.014 0.000 1.193 139 Y HN 0.426 nan 8.280 nan 0.000 0.452 140 R N 3.828 124.376 120.500 0.080 0.000 2.295 140 R HA 0.675 5.015 4.340 0.000 0.000 0.324 140 R C -1.873 174.423 176.300 -0.007 0.000 0.968 140 R CA -0.648 55.453 56.100 0.002 0.000 0.837 140 R CB 0.569 30.846 30.300 -0.038 0.000 1.133 140 R HN 0.744 nan 8.270 nan 0.000 0.450 141 I N 3.711 124.255 120.570 -0.044 0.000 2.406 141 I HA 0.239 4.409 4.170 0.000 0.000 0.290 141 I C 0.484 176.543 176.117 -0.098 0.000 0.999 141 I CA -0.327 60.936 61.300 -0.061 0.000 1.124 141 I CB 2.106 40.086 38.000 -0.034 0.000 1.289 141 I HN 0.658 nan 8.210 nan 0.000 0.441 142 T N 1.330 115.793 114.554 -0.151 0.000 2.923 142 T HA 0.309 4.659 4.350 0.000 0.000 0.281 142 T C 1.255 175.810 174.700 -0.241 0.000 0.995 142 T CA -0.426 61.546 62.100 -0.213 0.000 0.985 142 T CB 0.555 69.188 68.868 -0.390 0.000 1.114 142 T HN 0.589 nan 8.240 nan 0.000 0.548 143 Y N 0.623 120.869 120.300 -0.089 0.000 2.228 143 Y HA -0.162 4.388 4.550 -0.000 0.000 0.285 143 Y C 1.735 177.480 175.900 -0.257 0.000 1.178 143 Y CA 1.642 59.690 58.100 -0.087 0.000 1.202 143 Y CB -1.072 37.366 38.460 -0.037 0.000 0.974 143 Y HN 0.682 nan 8.280 nan 0.000 0.527 144 D N -0.822 119.096 120.400 -0.803 0.000 2.339 144 D HA 0.155 4.795 4.640 0.000 0.000 0.217 144 D C 1.739 177.813 176.300 -0.377 0.000 1.050 144 D CA 0.672 54.166 54.000 -0.844 0.000 0.856 144 D CB 0.103 40.225 40.800 -1.130 0.000 0.922 144 D HN 0.581 nan 8.370 nan 0.000 0.518 145 G N 0.090 108.725 108.800 -0.276 0.000 2.159 145 G HA2 -0.233 3.727 3.960 0.000 0.000 0.227 145 G HA3 -0.233 3.727 3.960 0.000 0.000 0.227 145 G C 0.124 174.935 174.900 -0.149 0.000 0.986 145 G CA 0.097 45.109 45.100 -0.147 0.000 0.651 145 G HN 0.371 nan 8.290 nan 0.000 0.523 146 S N 0.058 115.629 115.700 -0.215 0.000 2.549 146 S HA 0.600 5.070 4.470 0.000 0.000 0.279 146 S C 0.195 174.725 174.600 -0.117 0.000 1.321 146 S CA 0.143 58.243 58.200 -0.167 0.000 1.054 146 S CB 1.946 65.019 63.200 -0.211 0.000 0.899 146 S HN 0.823 nan 8.310 nan 0.000 0.497 147 I N 1.867 122.394 120.570 -0.072 0.000 2.498 147 I HA 0.715 4.885 4.170 0.000 0.000 0.290 147 I C -0.710 175.404 176.117 -0.005 0.000 1.032 147 I CA -0.739 60.546 61.300 -0.026 0.000 1.073 147 I CB 1.280 39.274 38.000 -0.010 0.000 1.251 147 I HN 0.693 nan 8.210 nan 0.000 0.426 148 A N 5.203 128.032 122.820 0.015 0.000 2.365 148 A HA 0.544 4.864 4.320 0.000 0.000 0.318 148 A C -1.433 176.161 177.584 0.016 0.000 1.091 148 A CA -0.575 51.458 52.037 -0.007 0.000 0.763 148 A CB 1.406 20.373 19.000 -0.055 0.000 1.248 148 A HN 0.689 nan 8.150 nan 0.000 0.442 149 D N 1.557 121.935 120.400 -0.037 0.000 2.329 149 D HA 0.374 5.014 4.640 0.000 0.000 0.232 149 D C -0.774 175.390 176.300 -0.227 0.000 1.088 149 D CA 0.063 53.976 54.000 -0.146 0.000 0.835 149 D CB 0.905 41.648 40.800 -0.094 0.000 1.078 149 D HN 0.358 nan 8.370 nan 0.000 0.495 150 E N 4.572 124.591 120.200 -0.301 0.000 2.145 150 E HA 0.236 4.586 4.350 0.000 0.000 0.270 150 E C -1.648 174.732 176.600 -0.366 0.000 0.906 150 E CA -1.913 54.291 56.400 -0.327 0.000 0.761 150 E CB 1.864 31.380 29.700 -0.306 0.000 1.116 150 E HN 0.301 nan 8.360 nan 0.000 0.408 151 P HA -0.069 nan 4.420 nan 0.000 0.216 151 P C 0.638 177.652 177.300 -0.477 0.000 1.153 151 P CA 1.483 64.283 63.100 -0.499 0.000 0.844 151 P CB 0.414 31.695 31.700 -0.697 0.000 0.787 152 H N -2.286 116.581 119.070 -0.339 0.000 2.426 152 H HA 0.308 4.864 4.556 0.000 0.000 0.286 152 H C 0.438 175.596 175.328 -0.283 0.000 0.990 152 H CA -0.114 55.707 56.048 -0.379 0.000 1.237 152 H CB 0.238 29.600 29.762 -0.666 0.000 1.466 152 H HN 0.134 nan 8.280 nan 0.000 0.525 153 F N -1.275 118.546 119.950 -0.215 0.000 2.686 153 F HA 0.658 5.185 4.527 -0.000 0.000 0.311 153 F C -1.826 173.906 175.800 -0.113 0.000 1.128 153 F CA -1.503 56.402 58.000 -0.158 0.000 0.946 153 F CB 1.249 40.140 39.000 -0.181 0.000 1.336 153 F HN -0.320 nan 8.300 nan 0.000 0.457 154 V N 2.236 122.252 119.914 0.170 0.000 2.638 154 V HA 0.698 4.818 4.120 0.000 0.000 0.306 154 V C -1.044 175.135 176.094 0.142 0.000 1.052 154 V CA -0.794 61.559 62.300 0.088 0.000 0.885 154 V CB 1.901 33.735 31.823 0.018 0.000 0.999 154 V HN 0.792 nan 8.190 nan 0.000 0.424 155 V N 6.101 126.087 119.914 0.121 0.000 2.487 155 V HA 0.622 4.742 4.120 0.000 0.000 0.298 155 V C -0.268 175.849 176.094 0.039 0.000 1.028 155 V CA -0.370 61.981 62.300 0.086 0.000 0.860 155 V CB 1.716 33.600 31.823 0.102 0.000 0.991 155 V HN 0.871 nan 8.190 nan 0.000 0.427 156 M N 2.927 122.536 119.600 0.015 0.000 2.518 156 M HA 0.795 5.275 4.480 0.000 0.000 0.300 156 M C 0.286 176.585 176.300 -0.003 0.000 1.175 156 M CA -0.342 54.954 55.300 -0.006 0.000 0.890 156 M CB 2.392 34.962 32.600 -0.051 0.000 1.710 156 M HN 0.926 nan 8.290 nan 0.000 0.453 157 G N 0.958 109.763 108.800 0.010 0.000 2.757 157 G HA2 0.286 4.246 3.960 0.000 0.000 0.686 157 G HA3 0.286 4.246 3.960 0.000 0.000 0.686 157 G C 0.151 175.066 174.900 0.026 0.000 1.452 157 G CA -0.093 45.019 45.100 0.021 0.000 0.922 157 G HN 1.632 nan 8.290 nan 0.000 0.588 158 G N -0.009 108.810 108.800 0.031 0.000 2.547 158 G HA2 0.109 4.069 3.960 0.000 0.000 0.271 158 G HA3 0.109 4.069 3.960 0.000 0.000 0.271 158 G C 0.565 175.481 174.900 0.025 0.000 1.209 158 G CA 0.851 45.968 45.100 0.027 0.000 0.959 158 G HN 2.288 nan 8.290 nan 0.000 0.563 159 T N 1.494 116.061 114.554 0.021 0.000 3.364 159 T HA 0.444 4.794 4.350 0.000 0.000 0.323 159 T C 1.876 176.588 174.700 0.021 0.000 1.323 159 T CA 0.951 63.063 62.100 0.020 0.000 1.073 159 T CB 0.168 69.045 68.868 0.016 0.000 1.150 159 T HN 1.135 nan 8.240 nan 0.000 0.727 160 T N 0.306 114.876 114.554 0.027 0.000 2.788 160 T HA -0.163 4.187 4.350 0.000 0.000 0.268 160 T C 1.651 176.372 174.700 0.034 0.000 1.044 160 T CA 0.941 63.060 62.100 0.032 0.000 1.139 160 T CB -0.143 68.748 68.868 0.038 0.000 0.867 160 T HN 0.374 nan 8.240 nan 0.000 0.454 161 E N 2.362 122.581 120.200 0.030 0.000 2.051 161 E HA 0.003 4.353 4.350 0.000 0.000 0.192 161 E C -0.296 176.319 176.600 0.024 0.000 0.991 161 E CA 1.269 57.687 56.400 0.031 0.000 0.799 161 E CB -1.677 28.038 29.700 0.026 0.000 0.748 161 E HN 0.470 nan 8.360 nan 0.000 0.449 162 P HA -0.097 nan 4.420 nan 0.000 0.215 162 P C 1.244 178.544 177.300 -0.002 0.000 1.157 162 P CA 1.099 64.203 63.100 0.007 0.000 0.863 162 P CB -0.016 31.687 31.700 0.005 0.000 0.787 163 I N -0.587 119.983 120.570 0.000 0.000 2.226 163 I HA -0.244 3.926 4.170 0.000 0.000 0.245 163 I C 2.347 178.441 176.117 -0.037 0.000 1.100 163 I CA 1.596 62.885 61.300 -0.018 0.000 1.374 163 I CB -1.077 36.918 38.000 -0.010 0.000 1.057 163 I HN -0.095 nan 8.210 nan 0.000 0.413 164 A N 1.260 124.086 122.820 0.010 0.000 1.902 164 A HA -0.194 4.126 4.320 0.000 0.000 0.217 164 A C 2.106 179.702 177.584 0.021 0.000 1.181 164 A CA 1.801 53.871 52.037 0.055 0.000 0.623 164 A CB -0.635 18.456 19.000 0.152 0.000 0.818 164 A HN 0.414 nan 8.150 nan 0.000 0.443 165 N N 0.514 119.227 118.700 0.021 0.000 2.120 165 N HA -0.108 4.632 4.740 0.000 0.000 0.188 165 N C 1.921 177.418 175.510 -0.022 0.000 1.024 165 N CA 1.558 54.618 53.050 0.018 0.000 0.852 165 N CB -0.594 37.904 38.487 0.018 0.000 1.003 165 N HN 0.465 nan 8.380 nan 0.000 0.424 166 A N 1.387 124.179 122.820 -0.047 0.000 1.902 166 A HA -0.067 4.253 4.320 0.000 0.000 0.217 166 A C 2.424 179.938 177.584 -0.117 0.000 1.181 166 A CA 0.940 52.938 52.037 -0.064 0.000 0.623 166 A CB -0.781 18.183 19.000 -0.060 0.000 0.818 166 A HN 0.209 nan 8.150 nan 0.000 0.443 167 L N -0.864 120.222 121.223 -0.228 0.000 2.046 167 L HA -0.209 4.131 4.340 0.000 0.000 0.208 167 L C 2.670 179.332 176.870 -0.346 0.000 1.077 167 L CA 1.887 56.467 54.840 -0.433 0.000 0.747 167 L CB -0.392 41.067 42.059 -1.001 0.000 0.896 167 L HN 0.417 nan 8.230 nan 0.000 0.432 168 K N -0.192 120.093 120.400 -0.190 0.000 2.063 168 K HA -0.243 4.077 4.320 0.000 0.000 0.208 168 K C 2.151 178.790 176.600 0.066 0.000 1.048 168 K CA 1.503 57.844 56.287 0.091 0.000 0.928 168 K CB -0.015 32.595 32.500 0.182 0.000 0.713 168 K HN 0.244 nan 8.250 nan 0.000 0.442 169 E N 0.159 120.370 120.200 0.017 0.000 2.072 169 E HA -0.133 4.217 4.350 0.000 0.000 0.191 169 E C 1.660 178.267 176.600 0.011 0.000 0.985 169 E CA 1.574 57.985 56.400 0.018 0.000 0.801 169 E CB 0.080 29.782 29.700 0.003 0.000 0.750 169 E HN 0.352 nan 8.360 nan 0.000 0.452 170 S N -0.896 114.797 115.700 -0.012 0.000 2.558 170 S HA -0.043 4.427 4.470 0.000 0.000 0.217 170 S C 0.682 175.271 174.600 -0.019 0.000 0.975 170 S CA -0.453 57.732 58.200 -0.025 0.000 0.912 170 S CB -0.371 62.800 63.200 -0.049 0.000 0.776 170 S HN 0.283 nan 8.310 nan 0.000 0.526 171 Y N 2.476 122.710 120.300 -0.109 0.000 2.359 171 Y HA 0.500 5.050 4.550 -0.000 0.000 0.330 171 Y C 0.050 175.900 175.900 -0.083 0.000 1.143 171 Y CA -0.203 57.837 58.100 -0.099 0.000 1.318 171 Y CB 0.425 38.827 38.460 -0.098 0.000 1.234 171 Y HN 0.338 nan 8.280 nan 0.000 0.522 172 A N 5.286 127.666 122.820 -0.733 0.000 2.475 172 A HA 0.458 4.778 4.320 0.000 0.000 0.301 172 A C -1.121 176.049 177.584 -0.691 0.000 1.059 172 A CA -1.018 50.746 52.037 -0.455 0.000 0.710 172 A CB 1.045 19.891 19.000 -0.258 0.000 1.288 172 A HN 0.809 nan 8.150 nan 0.000 0.408 173 E N 1.654 121.707 120.200 -0.244 0.000 2.373 173 E HA 0.170 4.520 4.350 0.000 0.000 0.267 173 E C -0.335 176.209 176.600 -0.094 0.000 1.032 173 E CA -0.260 56.091 56.400 -0.081 0.000 0.889 173 E CB 0.222 29.951 29.700 0.048 0.000 0.984 173 E HN 0.572 nan 8.360 nan 0.000 0.425 174 N N -0.018 118.664 118.700 -0.030 0.000 2.735 174 N HA -0.207 4.533 4.740 0.000 0.000 0.248 174 N C -0.818 174.677 175.510 -0.024 0.000 1.083 174 N CA 0.847 53.888 53.050 -0.016 0.000 0.703 174 N CB -1.179 37.299 38.487 -0.015 0.000 1.005 174 N HN 0.571 nan 8.380 nan 0.000 0.550 175 A N 0.084 122.866 122.820 -0.063 0.000 2.366 175 A HA 0.425 4.745 4.320 0.000 0.000 0.249 175 A C 0.941 178.557 177.584 0.054 0.000 1.084 175 A CA 0.210 52.205 52.037 -0.070 0.000 0.794 175 A CB 0.620 19.508 19.000 -0.187 0.000 1.034 175 A HN 0.325 nan 8.150 nan 0.000 0.491 176 S N -0.238 115.469 115.700 0.012 0.000 2.579 176 S HA 0.159 4.629 4.470 0.000 0.000 0.275 176 S C 1.234 175.809 174.600 -0.042 0.000 1.345 176 S CA -0.143 58.082 58.200 0.043 0.000 1.031 176 S CB 0.216 63.414 63.200 -0.003 0.000 0.892 176 S HN 1.044 nan 8.310 nan 0.000 0.529 177 L N 4.769 125.942 121.223 -0.083 0.000 2.046 177 L HA -0.017 4.323 4.340 0.000 0.000 0.208 177 L C 2.347 179.060 176.870 -0.261 0.000 1.077 177 L CA 2.387 56.978 54.840 -0.413 0.000 0.747 177 L CB -1.419 40.445 42.059 -0.325 0.000 0.896 177 L HN 0.871 nan 8.230 nan 0.000 0.432 178 T N -0.425 114.047 114.554 -0.137 0.000 2.746 178 T HA -0.146 4.204 4.350 0.000 0.000 0.267 178 T C 1.474 176.111 174.700 -0.105 0.000 1.039 178 T CA 1.466 63.504 62.100 -0.103 0.000 1.142 178 T CB -0.401 68.430 68.868 -0.063 0.000 0.866 178 T HN 0.409 nan 8.240 nan 0.000 0.444 179 D N 1.581 121.921 120.400 -0.100 0.000 2.097 179 D HA -0.009 4.631 4.640 0.000 0.000 0.195 179 D C 2.419 178.645 176.300 -0.123 0.000 0.989 179 D CA 1.321 55.262 54.000 -0.098 0.000 0.827 179 D CB -0.577 40.171 40.800 -0.087 0.000 0.966 179 D HN 0.408 nan 8.370 nan 0.000 0.456 180 A N 0.686 123.410 122.820 -0.160 0.000 1.972 180 A HA -0.128 4.192 4.320 0.000 0.000 0.219 180 A C 2.150 179.640 177.584 -0.157 0.000 1.169 180 A CA 0.919 52.851 52.037 -0.174 0.000 0.635 180 A CB -0.611 18.248 19.000 -0.236 0.000 0.810 180 A HN 0.223 nan 8.150 nan 0.000 0.446 181 L N -0.337 120.783 121.223 -0.172 0.000 2.056 181 L HA -0.062 4.278 4.340 0.000 0.000 0.207 181 L C 2.398 179.216 176.870 -0.088 0.000 1.078 181 L CA 1.780 56.543 54.840 -0.128 0.000 0.749 181 L CB -0.499 41.483 42.059 -0.128 0.000 0.901 181 L HN 0.321 nan 8.230 nan 0.000 0.433 182 R N -0.664 119.785 120.500 -0.084 0.000 2.092 182 R HA -0.047 4.293 4.340 0.000 0.000 0.231 182 R C 2.293 178.555 176.300 -0.064 0.000 1.119 182 R CA 1.667 57.728 56.100 -0.065 0.000 0.970 182 R CB -0.397 29.867 30.300 -0.060 0.000 0.864 182 R HN 0.389 nan 8.270 nan 0.000 0.440 183 I N 0.456 120.980 120.570 -0.076 0.000 2.286 183 I HA -0.258 3.912 4.170 0.000 0.000 0.248 183 I C 2.468 178.543 176.117 -0.070 0.000 1.115 183 I CA 1.197 62.452 61.300 -0.075 0.000 1.392 183 I CB -0.228 37.718 38.000 -0.091 0.000 1.065 183 I HN 0.199 nan 8.210 nan 0.000 0.418 184 A N 0.076 122.857 122.820 -0.065 0.000 1.898 184 A HA -0.069 4.251 4.320 0.000 0.000 0.214 184 A C 2.342 179.900 177.584 -0.043 0.000 1.183 184 A CA 1.059 53.064 52.037 -0.054 0.000 0.622 184 A CB -0.732 18.241 19.000 -0.044 0.000 0.824 184 A HN 0.197 nan 8.150 nan 0.000 0.444 185 V N 0.022 119.912 119.914 -0.041 0.000 2.515 185 V HA -0.186 3.934 4.120 0.000 0.000 0.250 185 V C 2.947 179.023 176.094 -0.030 0.000 1.058 185 V CA 1.728 64.010 62.300 -0.030 0.000 1.064 185 V CB -1.054 30.752 31.823 -0.029 0.000 0.675 185 V HN 0.585 nan 8.190 nan 0.000 0.461 186 A N 0.069 122.866 122.820 -0.038 0.000 1.929 186 A HA 0.025 4.345 4.320 0.000 0.000 0.216 186 A C 2.376 179.937 177.584 -0.038 0.000 1.176 186 A CA 1.664 53.679 52.037 -0.036 0.000 0.628 186 A CB -0.592 18.384 19.000 -0.041 0.000 0.816 186 A HN 0.535 nan 8.150 nan 0.000 0.444 187 A N -0.757 122.033 122.820 -0.050 0.000 2.014 187 A HA 0.122 4.442 4.320 0.000 0.000 0.218 187 A C 2.065 179.626 177.584 -0.040 0.000 1.163 187 A CA 1.168 53.170 52.037 -0.057 0.000 0.652 187 A CB -0.417 18.528 19.000 -0.093 0.000 0.808 187 A HN 0.443 nan 8.150 nan 0.000 0.449 188 L N -1.217 119.989 121.223 -0.030 0.000 2.240 188 L HA -0.016 4.324 4.340 0.000 0.000 0.211 188 L C 2.658 179.522 176.870 -0.011 0.000 1.106 188 L CA 0.564 55.395 54.840 -0.015 0.000 0.793 188 L CB -0.178 41.876 42.059 -0.009 0.000 0.927 188 L HN 0.287 nan 8.230 nan 0.000 0.446 189 R N -0.425 120.066 120.500 -0.014 0.000 2.189 189 R HA -0.025 4.315 4.340 0.000 0.000 0.218 189 R C 2.075 178.369 176.300 -0.010 0.000 1.074 189 R CA 1.009 57.102 56.100 -0.010 0.000 0.991 189 R CB -0.209 30.083 30.300 -0.013 0.000 0.883 189 R HN 0.295 nan 8.270 nan 0.000 0.457 190 A N 0.128 122.940 122.820 -0.013 0.000 2.168 190 A HA 0.012 4.332 4.320 0.000 0.000 0.215 190 A C 1.867 179.447 177.584 -0.006 0.000 1.152 190 A CA 1.360 53.390 52.037 -0.011 0.000 0.716 190 A CB -0.111 18.878 19.000 -0.017 0.000 0.794 190 A HN 0.390 nan 8.150 nan 0.000 0.465 191 G N -2.158 106.640 108.800 -0.004 0.000 3.159 191 G HA2 0.433 4.393 3.960 0.000 0.000 0.232 191 G HA3 0.433 4.393 3.960 0.000 0.000 0.232 191 G C 0.232 175.135 174.900 0.005 0.000 1.116 191 G CA 0.874 45.975 45.100 0.002 0.000 0.767 191 G HN 0.481 nan 8.290 nan 0.000 0.547 204 G N 0.205 109.005 108.800 -0.000 0.000 3.262 204 G HA2 0.480 4.440 3.960 0.000 0.000 0.229 204 G HA3 0.480 4.440 3.960 0.000 0.000 0.229 204 G C 0.572 175.473 174.900 0.001 0.000 1.280 204 G CA 0.156 45.255 45.100 -0.002 0.000 0.951 204 G HN 0.042 nan 8.290 nan 0.000 0.589 205 V N 0.746 120.660 119.914 0.000 0.000 2.278 205 V HA -0.178 3.942 4.120 0.000 0.000 0.251 205 V C 3.021 179.120 176.094 0.007 0.000 1.062 205 V CA 3.509 65.811 62.300 0.003 0.000 1.038 205 V CB -0.704 31.119 31.823 0.001 0.000 0.646 205 V HN 0.865 nan 8.190 nan 0.000 0.447 206 A N -1.572 121.252 122.820 0.006 0.000 2.066 206 A HA -0.049 4.271 4.320 0.000 0.000 0.218 206 A C 2.275 179.866 177.584 0.011 0.000 1.157 206 A CA 1.616 53.657 52.037 0.008 0.000 0.670 206 A CB -0.390 18.613 19.000 0.005 0.000 0.804 206 A HN 0.634 nan 8.150 nan 0.000 0.453 207 S N -0.951 114.755 115.700 0.011 0.000 2.575 207 S HA 0.537 5.007 4.470 0.000 0.000 0.237 207 S C -0.038 174.575 174.600 0.020 0.000 0.975 207 S CA -0.455 57.754 58.200 0.014 0.000 0.960 207 S CB -0.515 62.692 63.200 0.011 0.000 0.822 207 S HN 0.318 nan 8.310 nan 0.000 0.472 208 L N 1.026 122.262 121.223 0.023 0.000 2.350 208 L HA 0.636 4.976 4.340 0.000 0.000 0.260 208 L C -0.593 176.301 176.870 0.041 0.000 1.015 208 L CA -0.678 54.180 54.840 0.030 0.000 0.821 208 L CB 2.226 44.298 42.059 0.021 0.000 1.370 208 L HN 0.109 nan 8.230 nan 0.000 0.416 209 E N 1.384 121.618 120.200 0.056 0.000 2.220 209 E HA 0.556 4.906 4.350 0.000 0.000 0.256 209 E C -1.861 174.788 176.600 0.081 0.000 0.881 209 E CA -0.441 56.004 56.400 0.075 0.000 0.766 209 E CB 2.147 31.905 29.700 0.096 0.000 1.187 209 E HN 0.297 nan 8.360 nan 0.000 0.419 210 V N 2.369 122.324 119.914 0.069 0.000 2.680 210 V HA 0.908 5.028 4.120 0.000 0.000 0.309 210 V C -0.407 175.720 176.094 0.054 0.000 1.052 210 V CA -0.493 61.845 62.300 0.065 0.000 0.908 210 V CB 1.572 33.408 31.823 0.021 0.000 1.001 210 V HN 0.802 nan 8.190 nan 0.000 0.431 211 A N 3.303 126.172 122.820 0.082 0.000 2.610 211 A HA 0.966 5.286 4.320 0.000 0.000 0.291 211 A C -1.139 176.495 177.584 0.083 0.000 1.086 211 A CA -0.338 51.682 52.037 -0.028 0.000 0.677 211 A CB 2.065 20.993 19.000 -0.120 0.000 1.278 211 A HN 1.639 nan 8.150 nan 0.000 0.414 212 V N -1.828 118.049 119.914 -0.063 0.000 3.130 212 V HA 0.792 4.912 4.120 0.000 0.000 0.310 212 V C -0.832 175.324 176.094 0.103 0.000 1.158 212 V CA -0.860 61.497 62.300 0.096 0.000 1.029 212 V CB 1.871 33.766 31.823 0.120 0.000 1.057 212 V HN 0.815 nan 8.190 nan 0.000 0.436 213 L N 2.006 123.355 121.223 0.210 0.000 2.335 213 L HA 0.452 4.792 4.340 0.000 0.000 0.268 213 L C -0.610 176.332 176.870 0.121 0.000 1.037 213 L CA -0.199 54.776 54.840 0.224 0.000 0.895 213 L CB 0.963 43.194 42.059 0.287 0.000 1.266 213 L HN 0.790 nan 8.230 nan 0.000 0.439 214 D N 2.596 123.056 120.400 0.099 0.000 2.359 214 D HA 0.156 4.796 4.640 0.000 0.000 0.250 214 D C 1.080 177.415 176.300 0.058 0.000 1.264 214 D CA -0.032 54.011 54.000 0.071 0.000 0.911 214 D CB 1.707 42.553 40.800 0.077 0.000 1.056 214 D HN 0.537 nan 8.370 nan 0.000 0.499 215 A N 4.377 127.206 122.820 0.016 0.000 2.259 215 A HA -0.160 4.160 4.320 0.000 0.000 0.212 215 A C 1.834 179.489 177.584 0.119 0.000 1.178 215 A CA 0.655 52.715 52.037 0.039 0.000 0.734 215 A CB -0.310 18.677 19.000 -0.022 0.000 0.774 215 A HN 0.639 nan 8.150 nan 0.000 0.481 216 N N -0.462 118.312 118.700 0.124 0.000 2.299 216 N HA 0.027 4.767 4.740 0.000 0.000 0.187 216 N C 0.160 175.792 175.510 0.204 0.000 1.099 216 N CA -0.032 53.147 53.050 0.215 0.000 0.867 216 N CB 0.189 38.759 38.487 0.138 0.000 0.974 216 N HN 0.483 nan 8.380 nan 0.000 0.477 217 R N 0.972 121.529 120.500 0.094 0.000 2.539 217 R HA 0.134 4.474 4.340 0.000 0.000 0.275 217 R C -1.503 174.713 176.300 -0.140 0.000 1.077 217 R CA -1.432 54.653 56.100 -0.025 0.000 1.097 217 R CB 0.578 30.882 30.300 0.007 0.000 1.018 217 R HN 0.012 nan 8.270 nan 0.000 0.483 218 P HA -0.183 nan 4.420 nan 0.000 0.214 218 P C 0.743 177.978 177.300 -0.109 0.000 1.163 218 P CA 1.531 64.373 63.100 -0.429 0.000 0.889 218 P CB 0.271 31.761 31.700 -0.350 0.000 0.790 219 R N -2.082 118.390 120.500 -0.046 0.000 3.007 219 R HA 0.225 4.565 4.340 0.000 0.000 0.162 219 R C 0.279 176.594 176.300 0.025 0.000 1.083 219 R CA -0.155 55.956 56.100 0.018 0.000 1.093 219 R CB 0.421 30.724 30.300 0.005 0.000 1.305 219 R HN -0.127 nan 8.270 nan 0.000 0.511 220 R N 1.305 121.813 120.500 0.014 0.000 2.351 220 R HA 0.190 4.530 4.340 0.000 0.000 0.321 220 R C 0.475 176.827 176.300 0.086 0.000 1.182 220 R CA 0.170 56.297 56.100 0.045 0.000 1.011 220 R CB 1.217 31.542 30.300 0.041 0.000 1.048 220 R HN 0.364 nan 8.270 nan 0.000 0.490 221 A N 4.148 127.037 122.820 0.115 0.000 2.066 221 A HA -0.091 4.229 4.320 0.000 0.000 0.218 221 A C 0.562 178.256 177.584 0.184 0.000 1.157 221 A CA 0.325 52.441 52.037 0.132 0.000 0.670 221 A CB -0.049 19.027 19.000 0.127 0.000 0.804 221 A HN 0.624 nan 8.150 nan 0.000 0.453 222 F N 0.849 120.856 119.950 0.095 0.000 2.504 222 F HA 0.468 4.995 4.527 0.000 0.000 0.369 222 F C 0.578 176.434 175.800 0.094 0.000 1.082 222 F CA -0.111 57.960 58.000 0.118 0.000 1.216 222 F CB 0.342 39.404 39.000 0.104 0.000 1.108 222 F HN 0.144 nan 8.300 nan 0.000 0.554 223 R N 6.261 126.479 120.500 -0.470 0.000 2.510 223 R HA 0.365 4.705 4.340 0.000 0.000 0.287 223 R C -1.130 174.920 176.300 -0.416 0.000 1.084 223 R CA -0.788 55.153 56.100 -0.265 0.000 0.934 223 R CB 1.137 31.384 30.300 -0.089 0.000 1.201 223 R HN 0.738 nan 8.270 nan 0.000 0.431 224 R N 4.021 124.386 120.500 -0.226 0.000 2.441 224 R HA 0.363 4.703 4.340 0.000 0.000 0.284 224 R C -0.232 176.035 176.300 -0.056 0.000 1.070 224 R CA -0.257 55.771 56.100 -0.121 0.000 1.047 224 R CB 0.951 31.270 30.300 0.032 0.000 1.016 224 R HN 0.467 nan 8.270 nan 0.000 0.477 225 I N 1.811 122.358 120.570 -0.038 0.000 2.359 225 I HA 0.163 4.333 4.170 0.000 0.000 0.284 225 I C 0.249 176.366 176.117 -0.001 0.000 1.018 225 I CA -0.121 61.167 61.300 -0.021 0.000 1.173 225 I CB 1.771 39.753 38.000 -0.030 0.000 1.326 225 I HN 0.495 nan 8.210 nan 0.000 0.462 226 T N 3.509 118.067 114.554 0.006 0.000 2.916 226 T HA 0.689 5.039 4.350 0.000 0.000 0.292 226 T C 0.792 175.497 174.700 0.009 0.000 1.064 226 T CA 0.568 62.676 62.100 0.014 0.000 1.011 226 T CB 1.541 70.424 68.868 0.025 0.000 1.152 226 T HN 0.895 nan 8.240 nan 0.000 0.510 227 G N 2.548 111.354 108.800 0.010 0.000 2.698 227 G HA2 -0.394 3.566 3.960 0.000 0.000 0.337 227 G HA3 -0.394 3.566 3.960 0.000 0.000 0.337 227 G C 1.543 176.444 174.900 0.003 0.000 1.286 227 G CA 2.294 47.398 45.100 0.007 0.000 1.000 227 G HN 1.811 nan 8.290 nan 0.000 0.547 228 S N 0.621 116.323 115.700 0.003 0.000 2.374 228 S HA 0.035 4.505 4.470 0.000 0.000 0.227 228 S C 2.709 177.308 174.600 -0.002 0.000 1.037 228 S CA 2.939 61.139 58.200 0.000 0.000 1.024 228 S CB -0.896 62.305 63.200 0.001 0.000 0.861 228 S HN 2.010 nan 8.310 nan 0.000 0.456 229 A N 1.807 124.626 122.820 -0.002 0.000 1.902 229 A HA 0.088 4.408 4.320 0.000 0.000 0.217 229 A C 2.265 179.843 177.584 -0.011 0.000 1.181 229 A CA 1.574 53.608 52.037 -0.006 0.000 0.623 229 A CB -0.900 18.097 19.000 -0.004 0.000 0.818 229 A HN 0.533 nan 8.150 nan 0.000 0.443 230 L N -0.460 120.757 121.223 -0.009 0.000 2.083 230 L HA -0.166 4.174 4.340 0.000 0.000 0.209 230 L C 2.447 179.308 176.870 -0.015 0.000 1.083 230 L CA 2.665 57.497 54.840 -0.014 0.000 0.752 230 L CB -0.704 41.350 42.059 -0.007 0.000 0.899 230 L HN 0.485 nan 8.230 nan 0.000 0.433 231 Q N -0.229 119.565 119.800 -0.010 0.000 2.124 231 Q HA -0.142 4.198 4.340 0.000 0.000 0.202 231 Q C 2.146 178.139 176.000 -0.013 0.000 0.977 231 Q CA 2.029 57.826 55.803 -0.010 0.000 0.850 231 Q CB -0.408 28.326 28.738 -0.006 0.000 0.901 231 Q HN 0.609 nan 8.270 nan 0.000 0.429 232 A N -0.278 122.535 122.820 -0.013 0.000 1.902 232 A HA -0.141 4.179 4.320 0.000 0.000 0.217 232 A C 1.874 179.447 177.584 -0.019 0.000 1.181 232 A CA 1.463 53.491 52.037 -0.014 0.000 0.623 232 A CB -0.645 18.348 19.000 -0.011 0.000 0.818 232 A HN 0.414 nan 8.150 nan 0.000 0.443 233 L N -0.380 120.828 121.223 -0.025 0.000 2.046 233 L HA -0.112 4.228 4.340 0.000 0.000 0.208 233 L C 2.456 179.305 176.870 -0.036 0.000 1.077 233 L CA 1.341 56.160 54.840 -0.035 0.000 0.747 233 L CB -0.837 41.193 42.059 -0.047 0.000 0.896 233 L HN 0.353 nan 8.230 nan 0.000 0.432 234 L N -1.470 119.735 121.223 -0.030 0.000 2.083 234 L HA -0.081 4.259 4.340 0.000 0.000 0.209 234 L C 0.896 177.751 176.870 -0.025 0.000 1.083 234 L CA 0.715 55.538 54.840 -0.028 0.000 0.752 234 L CB -0.424 41.622 42.059 -0.022 0.000 0.899 234 L HN 0.262 nan 8.230 nan 0.000 0.433 235 V N 0.000 119.901 119.914 -0.021 0.000 2.409 235 V HA 0.000 4.120 4.120 0.000 0.000 0.244 235 V CA 0.000 62.289 62.300 -0.018 0.000 1.235 235 V CB 0.000 31.814 31.823 -0.015 0.000 1.184 235 V HN 0.000 nan 8.190 nan 0.000 0.556