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_1 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 XXXXXVASLE DATA SEQUENCE VAVLDANRPR RAFRRITGSA LQALL 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 0.000 176.628 176.600 0.046 0.000 1.382 10 E CA 0.000 56.425 56.400 0.041 0.000 0.976 10 E CB 0.000 29.718 29.700 0.030 0.000 0.812 11 Q N 0.443 120.266 119.800 0.037 0.000 2.319 11 Q HA 0.273 4.613 4.340 -0.000 0.000 0.202 11 Q C 1.256 177.279 176.000 0.039 0.000 0.896 11 Q CA 0.720 56.545 55.803 0.038 0.000 0.942 11 Q CB 0.673 29.427 28.738 0.027 0.000 1.083 11 Q HN 0.227 nan 8.270 nan 0.000 0.510 12 A N 0.046 122.889 122.820 0.038 0.000 2.067 12 A HA -0.021 4.299 4.320 -0.000 0.000 0.217 12 A C 1.589 179.199 177.584 0.044 0.000 1.156 12 A CA 0.458 52.510 52.037 0.026 0.000 0.683 12 A CB -0.058 18.951 19.000 0.016 0.000 0.808 12 A HN 0.296 nan 8.150 nan 0.000 0.455 13 M N -0.809 118.849 119.600 0.097 0.000 2.581 13 M HA 0.215 4.695 4.480 -0.000 0.000 0.224 13 M C 1.634 178.062 176.300 0.212 0.000 1.171 13 M CA 0.466 55.887 55.300 0.202 0.000 0.993 13 M CB -0.180 32.548 32.600 0.213 0.000 1.685 13 M HN 0.391 nan 8.290 nan 0.000 0.479 14 R N -1.327 119.247 120.500 0.125 0.000 2.350 14 R HA 0.122 4.462 4.340 -0.000 0.000 0.199 14 R C 1.693 178.035 176.300 0.070 0.000 0.876 14 R CA 0.374 56.539 56.100 0.108 0.000 1.062 14 R CB 0.292 30.636 30.300 0.074 0.000 1.263 14 R HN 0.365 nan 8.270 nan 0.000 0.641 15 E N 0.752 120.973 120.200 0.035 0.000 2.072 15 E HA -0.144 4.206 4.350 -0.000 0.000 0.191 15 E C 1.753 178.338 176.600 -0.024 0.000 0.985 15 E CA 0.968 57.370 56.400 0.003 0.000 0.801 15 E CB 0.224 29.920 29.700 -0.006 0.000 0.750 15 E HN 0.185 nan 8.360 nan 0.000 0.452 16 R N -0.115 120.357 120.500 -0.046 0.000 2.092 16 R HA -0.032 4.308 4.340 -0.000 0.000 0.231 16 R C 2.583 178.830 176.300 -0.089 0.000 1.119 16 R CA 1.178 57.198 56.100 -0.135 0.000 0.970 16 R CB -0.283 29.830 30.300 -0.312 0.000 0.864 16 R HN 0.009 nan 8.270 nan 0.000 0.440 17 S N 0.436 116.181 115.700 0.074 0.000 2.423 17 S HA -0.131 4.339 4.470 -0.000 0.000 0.231 17 S C 1.760 176.329 174.600 -0.052 0.000 1.014 17 S CA 1.138 59.432 58.200 0.157 0.000 0.965 17 S CB 0.039 63.451 63.200 0.353 0.000 0.785 17 S HN 0.193 nan 8.310 nan 0.000 0.495 18 E N 0.963 121.147 120.200 -0.026 0.000 2.076 18 E HA 0.015 4.365 4.350 -0.000 0.000 0.190 18 E C 1.849 178.402 176.600 -0.079 0.000 0.979 18 E CA 0.715 57.091 56.400 -0.039 0.000 0.807 18 E CB -0.503 29.191 29.700 -0.009 0.000 0.761 18 E HN 0.440 nan 8.360 nan 0.000 0.454 19 L N 0.187 121.358 121.223 -0.087 0.000 2.083 19 L HA 0.004 4.344 4.340 -0.000 0.000 0.209 19 L C 2.050 178.849 176.870 -0.119 0.000 1.083 19 L CA 2.179 56.969 54.840 -0.084 0.000 0.752 19 L CB -0.880 41.134 42.059 -0.074 0.000 0.899 19 L HN 0.149 nan 8.230 nan 0.000 0.433 20 A N -0.592 122.103 122.820 -0.208 0.000 1.855 20 A HA -0.174 4.146 4.320 -0.000 0.000 0.215 20 A C 2.526 179.923 177.584 -0.311 0.000 1.191 20 A CA 1.462 53.318 52.037 -0.301 0.000 0.613 20 A CB -0.646 18.011 19.000 -0.572 0.000 0.829 20 A HN 0.422 nan 8.150 nan 0.000 0.442 21 R N -0.218 120.058 120.500 -0.373 0.000 2.127 21 R HA -0.119 4.221 4.340 -0.000 0.000 0.238 21 R C 2.013 178.277 176.300 -0.061 0.000 1.134 21 R CA 1.707 57.702 56.100 -0.175 0.000 0.975 21 R CB -0.184 30.064 30.300 -0.086 0.000 0.865 21 R HN 0.526 nan 8.270 nan 0.000 0.447 22 K N -1.352 119.010 120.400 -0.062 0.000 2.116 22 K HA -0.023 4.297 4.320 -0.000 0.000 0.203 22 K C 1.964 178.555 176.600 -0.016 0.000 1.052 22 K CA 1.088 57.359 56.287 -0.027 0.000 0.952 22 K CB -0.088 32.396 32.500 -0.026 0.000 0.729 22 K HN 0.240 nan 8.250 nan 0.000 0.446 23 G N 1.037 109.821 108.800 -0.027 0.000 2.422 23 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.218 23 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.218 23 G C 1.438 176.352 174.900 0.022 0.000 1.140 23 G CA 0.449 45.546 45.100 -0.004 0.000 0.775 23 G HN 0.122 nan 8.290 nan 0.000 0.545 24 I N 1.032 121.614 120.570 0.021 0.000 2.406 24 I HA -0.018 4.152 4.170 -0.000 0.000 0.249 24 I C 3.137 179.282 176.117 0.047 0.000 1.122 24 I CA 0.763 62.094 61.300 0.052 0.000 1.431 24 I CB -0.026 38.016 38.000 0.071 0.000 1.087 24 I HN 0.210 nan 8.210 nan 0.000 0.424 25 A N 0.442 123.281 122.820 0.032 0.000 2.067 25 A HA -0.176 4.144 4.320 -0.000 0.000 0.219 25 A C 2.374 179.975 177.584 0.029 0.000 1.158 25 A CA 1.215 53.271 52.037 0.031 0.000 0.661 25 A CB -0.519 18.495 19.000 0.023 0.000 0.801 25 A HN 0.320 nan 8.150 nan 0.000 0.452 26 R N -0.763 119.753 120.500 0.028 0.000 2.240 26 R HA 0.250 4.590 4.340 -0.000 0.000 0.203 26 R C 0.856 177.180 176.300 0.039 0.000 1.011 26 R CA 0.584 56.701 56.100 0.028 0.000 1.007 26 R CB -0.141 30.171 30.300 0.021 0.000 0.911 26 R HN 0.479 nan 8.270 nan 0.000 0.468 27 A N 1.221 124.072 122.820 0.053 0.000 2.271 27 A HA 0.302 4.622 4.320 -0.000 0.000 0.288 27 A C -0.465 177.157 177.584 0.063 0.000 1.094 27 A CA -0.534 51.547 52.037 0.072 0.000 0.828 27 A CB 0.514 19.576 19.000 0.103 0.000 1.091 27 A HN 0.040 nan 8.150 nan 0.000 0.493 28 K N 0.915 121.358 120.400 0.072 0.000 2.258 28 K HA 0.267 4.587 4.320 -0.000 0.000 0.264 28 K C 0.129 176.758 176.600 0.048 0.000 1.007 28 K CA 0.144 56.466 56.287 0.058 0.000 0.941 28 K CB 0.686 33.225 32.500 0.065 0.000 0.966 28 K HN 0.618 nan 8.250 nan 0.000 0.480 29 S N 0.602 116.325 115.700 0.038 0.000 2.584 29 S HA 0.383 4.853 4.470 -0.000 0.000 0.273 29 S C -0.155 174.463 174.600 0.029 0.000 1.311 29 S CA -0.844 57.375 58.200 0.032 0.000 1.034 29 S CB 1.007 64.225 63.200 0.030 0.000 0.939 29 S HN 0.277 nan 8.310 nan 0.000 0.513 30 V N 2.596 122.525 119.914 0.025 0.000 2.709 30 V HA 0.590 4.710 4.120 -0.000 0.000 0.308 30 V C -0.576 175.556 176.094 0.063 0.000 1.062 30 V CA -0.716 61.605 62.300 0.034 0.000 0.901 30 V CB 1.905 33.721 31.823 -0.011 0.000 1.003 30 V HN 0.620 nan 8.190 nan 0.000 0.425 31 V N 2.588 122.559 119.914 0.095 0.000 2.656 31 V HA 0.897 5.016 4.120 -0.000 0.000 0.307 31 V C -0.052 176.139 176.094 0.162 0.000 1.051 31 V CA -0.373 61.994 62.300 0.112 0.000 0.893 31 V CB 2.032 33.897 31.823 0.069 0.000 0.999 31 V HN 1.102 nan 8.190 nan 0.000 0.426 32 A N 6.383 129.299 122.820 0.159 0.000 2.357 32 A HA 0.922 5.242 4.320 -0.000 0.000 0.295 32 A C -1.000 176.630 177.584 0.077 0.000 1.121 32 A CA -0.462 51.630 52.037 0.092 0.000 0.742 32 A CB 1.071 20.165 19.000 0.155 0.000 1.181 32 A HN 1.120 nan 8.150 nan 0.000 0.454 33 L N 0.391 121.633 121.223 0.031 0.000 2.409 33 L HA 1.001 5.341 4.340 -0.000 0.000 0.262 33 L C -0.112 176.844 176.870 0.143 0.000 0.992 33 L CA -1.037 53.897 54.840 0.156 0.000 0.817 33 L CB 2.100 44.306 42.059 0.244 0.000 1.350 33 L HN 0.695 nan 8.230 nan 0.000 0.411 34 A N 2.285 125.235 122.820 0.216 0.000 2.409 34 A HA 0.608 4.928 4.320 -0.000 0.000 0.262 34 A C -0.717 177.019 177.584 0.254 0.000 1.113 34 A CA -0.114 52.036 52.037 0.189 0.000 0.790 34 A CB -0.045 19.055 19.000 0.167 0.000 1.046 34 A HN 0.911 nan 8.150 nan 0.000 0.496 35 Y N -0.682 119.624 120.300 0.010 0.000 2.944 35 Y HA 0.703 5.253 4.550 -0.000 0.000 0.312 35 Y C 1.203 177.094 175.900 -0.014 0.000 1.417 35 Y CA -0.325 57.763 58.100 -0.020 0.000 1.105 35 Y CB 0.655 39.092 38.460 -0.039 0.000 1.364 35 Y HN 0.574 nan 8.280 nan 0.000 0.540 36 A N 0.584 123.353 122.820 -0.085 0.000 1.873 36 A HA 0.073 4.393 4.320 -0.000 0.000 0.215 36 A C 1.895 179.230 177.584 -0.415 0.000 1.186 36 A CA 1.676 53.608 52.037 -0.175 0.000 0.616 36 A CB -1.684 17.317 19.000 0.001 0.000 0.823 36 A HN 1.116 nan 8.150 nan 0.000 0.442 37 G N -2.131 106.168 108.800 -0.835 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 0.720 175.165 174.900 -0.759 0.000 1.173 37 G CA 0.791 45.505 45.100 -0.645 0.000 0.779 37 G HN 1.441 nan 8.290 nan 0.000 0.540 38 G N -1.331 106.875 108.800 -0.991 0.000 2.249 38 G HA2 0.139 4.099 3.960 -0.000 0.000 0.089 38 G HA3 0.139 4.099 3.960 -0.000 0.000 0.089 38 G C -1.343 173.381 174.900 -0.294 0.000 1.206 38 G CA 0.003 44.821 45.100 -0.471 0.000 1.190 38 G HN 0.622 nan 8.290 nan 0.000 0.454 39 V N 0.931 120.819 119.914 -0.043 0.000 2.656 39 V HA 0.756 4.876 4.120 -0.000 0.000 0.307 39 V C -0.735 175.365 176.094 0.011 0.000 1.051 39 V CA -0.554 61.732 62.300 -0.022 0.000 0.893 39 V CB 1.589 33.275 31.823 -0.228 0.000 0.999 39 V HN 1.007 nan 8.190 nan 0.000 0.426 40 L N 4.669 125.857 121.223 -0.057 0.000 2.346 40 L HA 0.748 5.088 4.340 -0.000 0.000 0.276 40 L C -1.464 175.263 176.870 -0.238 0.000 1.006 40 L CA 0.125 54.893 54.840 -0.120 0.000 0.817 40 L CB 1.434 43.392 42.059 -0.168 0.000 1.272 40 L HN 0.457 nan 8.230 nan 0.000 0.421 41 F N 4.807 124.796 119.950 0.065 0.000 2.449 41 F HA 0.660 5.188 4.527 0.001 0.000 0.342 41 F C -0.418 175.404 175.800 0.036 0.000 1.127 41 F CA -0.721 57.320 58.000 0.069 0.000 0.975 41 F CB 2.014 41.083 39.000 0.115 0.000 1.146 41 F HN 0.131 nan 8.300 nan 0.000 0.444 42 V N 2.898 122.943 119.914 0.218 0.000 2.525 42 V HA 0.878 4.998 4.120 -0.000 0.000 0.299 42 V C -0.483 175.674 176.094 0.106 0.000 1.034 42 V CA -0.878 61.494 62.300 0.121 0.000 0.863 42 V CB 1.423 33.280 31.823 0.057 0.000 0.999 42 V HN 0.876 nan 8.190 nan 0.000 0.423 43 A N 3.008 125.880 122.820 0.088 0.000 2.435 43 A HA 0.758 5.078 4.320 -0.000 0.000 0.304 43 A C -0.503 177.115 177.584 0.056 0.000 1.064 43 A CA -0.659 51.418 52.037 0.066 0.000 0.727 43 A CB 1.476 20.512 19.000 0.059 0.000 1.284 43 A HN 0.820 nan 8.150 nan 0.000 0.415 44 E N 1.476 121.705 120.200 0.048 0.000 2.070 44 E HA 0.213 4.563 4.350 -0.000 0.000 0.282 44 E C -0.998 175.634 176.600 0.054 0.000 1.104 44 E CA -0.128 56.298 56.400 0.043 0.000 0.876 44 E CB 0.239 29.962 29.700 0.037 0.000 1.055 44 E HN 0.481 nan 8.360 nan 0.000 0.401 45 N N 5.876 124.607 118.700 0.052 0.000 2.571 45 N HA 0.180 4.920 4.740 -0.000 0.000 0.286 45 N C -2.247 173.287 175.510 0.039 0.000 1.138 45 N CA -1.795 51.289 53.050 0.058 0.000 0.859 45 N CB 1.661 40.197 38.487 0.080 0.000 1.414 45 N HN 0.217 nan 8.380 nan 0.000 0.529 46 P HA -0.051 nan 4.420 nan 0.000 0.217 46 P C 0.588 177.892 177.300 0.006 0.000 1.151 46 P CA 0.464 63.572 63.100 0.014 0.000 0.828 46 P CB 0.333 32.038 31.700 0.008 0.000 0.788 47 S N 0.223 115.922 115.700 -0.001 0.000 2.573 47 S HA 0.035 4.505 4.470 -0.000 0.000 0.277 47 S C 1.533 176.132 174.600 -0.001 0.000 1.346 47 S CA -0.368 57.820 58.200 -0.019 0.000 1.034 47 S CB 0.405 63.572 63.200 -0.056 0.000 0.879 47 S HN 0.164 nan 8.310 nan 0.000 0.528 48 R N 1.320 121.816 120.500 -0.007 0.000 2.254 48 R HA 0.143 4.483 4.340 -0.000 0.000 0.193 48 R C 1.723 178.031 176.300 0.013 0.000 0.929 48 R CA 0.825 56.930 56.100 0.009 0.000 1.038 48 R CB -0.409 29.894 30.300 0.006 0.000 1.009 48 R HN 0.623 nan 8.270 nan 0.000 0.512 49 S N 1.164 116.858 115.700 -0.011 0.000 2.502 49 S HA 0.227 4.697 4.470 -0.000 0.000 0.228 49 S C 0.945 175.538 174.600 -0.013 0.000 1.061 49 S CA -0.426 57.769 58.200 -0.008 0.000 0.935 49 S CB -0.094 63.090 63.200 -0.028 0.000 0.809 49 S HN 0.078 nan 8.310 nan 0.000 0.510 50 L N 2.638 123.804 121.223 -0.095 0.000 2.315 50 L HA 0.394 4.733 4.340 -0.000 0.000 0.283 50 L C -0.221 176.711 176.870 0.103 0.000 1.089 50 L CA -0.197 54.529 54.840 -0.190 0.000 0.833 50 L CB 0.580 42.241 42.059 -0.664 0.000 1.170 50 L HN 0.253 nan 8.230 nan 0.000 0.442 51 Q N 2.715 122.729 119.800 0.356 0.000 2.256 51 Q HA 0.253 4.592 4.340 -0.000 0.000 0.257 51 Q C 0.138 176.462 176.000 0.540 0.000 0.936 51 Q CA -0.453 55.576 55.803 0.376 0.000 0.903 51 Q CB 2.316 31.211 28.738 0.261 0.000 1.263 51 Q HN 0.437 nan 8.270 nan 0.000 0.440 52 K N 1.348 121.968 120.400 0.366 0.000 2.354 52 K HA 0.241 4.560 4.320 -0.000 0.000 0.194 52 K C 0.009 176.641 176.600 0.054 0.000 1.045 52 K CA 0.431 56.844 56.287 0.210 0.000 1.026 52 K CB 0.671 33.221 32.500 0.084 0.000 0.866 52 K HN 0.473 nan 8.250 nan 0.000 0.530 53 I N 0.110 120.746 120.570 0.110 0.000 2.530 53 I HA 0.222 4.392 4.170 -0.000 0.000 0.297 53 I C -0.381 175.807 176.117 0.119 0.000 1.011 53 I CA -0.632 60.687 61.300 0.032 0.000 1.107 53 I CB 2.096 40.110 38.000 0.024 0.000 1.285 53 I HN -0.151 nan 8.210 nan 0.000 0.436 54 S N 3.634 119.323 115.700 -0.019 0.000 2.588 54 S HA 0.295 4.765 4.470 -0.000 0.000 0.269 54 S C -1.379 172.757 174.600 -0.774 0.000 1.157 54 S CA -0.754 57.236 58.200 -0.349 0.000 0.824 54 S CB 1.671 64.764 63.200 -0.179 0.000 1.126 54 S HN 0.672 nan 8.310 nan 0.000 0.464 55 E N 1.699 121.202 120.200 -1.162 0.000 2.313 55 E HA 0.384 4.734 4.350 -0.000 0.000 0.276 55 E C 0.173 176.616 176.600 -0.262 0.000 1.031 55 E CA -0.310 55.610 56.400 -0.800 0.000 0.857 55 E CB 0.644 29.952 29.700 -0.653 0.000 1.040 55 E HN 0.636 nan 8.360 nan 0.000 0.408 56 L N 3.544 124.744 121.223 -0.037 0.000 2.435 56 L HA 0.258 4.598 4.340 -0.000 0.000 0.195 56 L C 0.066 177.066 176.870 0.217 0.000 1.072 56 L CA 0.057 54.949 54.840 0.087 0.000 0.833 56 L CB 0.353 42.523 42.059 0.184 0.000 1.081 56 L HN 0.584 nan 8.230 nan 0.000 0.485 57 Y N -0.738 119.591 120.300 0.049 0.000 2.744 57 Y HA 0.139 4.688 4.550 -0.001 0.000 0.330 57 Y C 0.432 176.381 175.900 0.082 0.000 1.263 57 Y CA -1.157 56.980 58.100 0.062 0.000 1.065 57 Y CB 0.773 39.280 38.460 0.079 0.000 1.306 57 Y HN -0.054 nan 8.280 nan 0.000 0.459 58 D N 0.297 120.611 120.400 -0.143 0.000 2.268 58 D HA -0.228 4.412 4.640 -0.000 0.000 0.189 58 D C 1.106 177.447 176.300 0.068 0.000 1.010 58 D CA 1.980 55.950 54.000 -0.050 0.000 0.862 58 D CB 0.132 40.915 40.800 -0.028 0.000 0.943 58 D HN 0.369 nan 8.370 nan 0.000 0.451 59 R N -0.420 120.138 120.500 0.098 0.000 2.508 59 R HA 0.246 4.586 4.340 -0.000 0.000 0.300 59 R C -0.399 175.997 176.300 0.160 0.000 0.970 59 R CA -0.031 56.103 56.100 0.058 0.000 1.102 59 R CB 1.262 31.469 30.300 -0.155 0.000 1.246 59 R HN 0.058 nan 8.270 nan 0.000 0.539 60 V N 0.280 120.334 119.914 0.233 0.000 2.495 60 V HA 0.668 4.788 4.120 -0.000 0.000 0.298 60 V C 0.495 176.778 176.094 0.314 0.000 1.031 60 V CA -0.933 61.534 62.300 0.278 0.000 0.871 60 V CB 1.827 33.811 31.823 0.268 0.000 0.988 60 V HN 0.237 nan 8.190 nan 0.000 0.432 61 G N 2.362 111.409 108.800 0.411 0.000 2.568 61 G HA2 0.765 4.725 3.960 -0.000 0.000 0.313 61 G HA3 0.765 4.725 3.960 -0.000 0.000 0.313 61 G C -1.791 173.319 174.900 0.351 0.000 1.227 61 G CA -0.566 44.792 45.100 0.431 0.000 0.979 61 G HN 0.541 nan 8.290 nan 0.000 0.486 62 F N 0.359 120.226 119.950 -0.139 0.000 2.578 62 F HA 0.741 5.269 4.527 0.001 0.000 0.311 62 F C -0.340 175.180 175.800 -0.465 0.000 1.094 62 F CA -0.711 57.180 58.000 -0.182 0.000 0.923 62 F CB 2.244 41.182 39.000 -0.103 0.000 1.230 62 F HN 0.774 nan 8.300 nan 0.000 0.450 63 A N 3.847 126.136 122.820 -0.886 0.000 2.488 63 A HA 0.960 5.280 4.320 -0.000 0.000 0.298 63 A C -1.794 175.207 177.584 -0.971 0.000 1.044 63 A CA -0.101 51.498 52.037 -0.730 0.000 0.693 63 A CB 1.310 20.072 19.000 -0.397 0.000 1.272 63 A HN 1.589 nan 8.150 nan 0.000 0.402 64 A N 0.418 122.733 122.820 -0.841 0.000 2.556 64 A HA 1.019 5.339 4.320 -0.000 0.000 0.294 64 A C -0.483 176.617 177.584 -0.807 0.000 1.091 64 A CA -0.070 51.413 52.037 -0.924 0.000 0.704 64 A CB 1.502 19.789 19.000 -1.188 0.000 1.300 64 A HN 2.592 nan 8.150 nan 0.000 0.406 65 A N -0.242 122.262 122.820 -0.527 0.000 2.449 65 A HA 0.998 5.317 4.320 -0.000 0.000 0.302 65 A C 0.259 177.865 177.584 0.036 0.000 1.048 65 A CA 0.303 52.216 52.037 -0.205 0.000 0.708 65 A CB 1.175 20.126 19.000 -0.082 0.000 1.274 65 A HN 2.868 nan 8.150 nan 0.000 0.410 66 G N 0.668 109.622 108.800 0.256 0.000 2.236 66 G HA2 0.138 4.098 3.960 -0.000 0.000 0.231 66 G HA3 0.138 4.098 3.960 -0.000 0.000 0.231 66 G C -0.547 174.575 174.900 0.370 0.000 1.334 66 G CA -0.297 44.981 45.100 0.297 0.000 1.137 66 G HN 0.885 nan 8.290 nan 0.000 0.482 67 K N 0.591 121.107 120.400 0.193 0.000 2.349 67 K HA 0.451 4.771 4.320 -0.000 0.000 0.289 67 K C 1.256 177.680 176.600 -0.293 0.000 1.064 67 K CA -0.265 56.025 56.287 0.004 0.000 0.947 67 K CB 0.173 32.635 32.500 -0.064 0.000 1.007 67 K HN 0.421 nan 8.250 nan 0.000 0.478 68 F N 5.033 124.631 119.950 -0.587 0.000 2.032 68 F HA -0.385 4.141 4.527 -0.001 0.000 0.297 68 F C 1.648 176.931 175.800 -0.861 0.000 1.125 68 F CA 2.751 60.080 58.000 -1.118 0.000 1.202 68 F CB -0.418 38.250 39.000 -0.553 0.000 0.958 68 F HN 0.843 nan 8.300 nan 0.000 0.491 69 N N -0.613 117.861 118.700 -0.378 0.000 2.258 69 N HA -0.224 4.516 4.740 -0.000 0.000 0.187 69 N C 1.416 176.659 175.510 -0.446 0.000 1.012 69 N CA 1.837 54.677 53.050 -0.350 0.000 0.870 69 N CB -0.609 37.793 38.487 -0.142 0.000 0.977 69 N HN 0.563 nan 8.380 nan 0.000 0.434 70 E N -0.390 119.495 120.200 -0.525 0.000 2.086 70 E HA -0.057 4.293 4.350 -0.000 0.000 0.190 70 E C 1.392 177.843 176.600 -0.250 0.000 0.975 70 E CA 0.972 57.003 56.400 -0.615 0.000 0.813 70 E CB -0.145 29.018 29.700 -0.894 0.000 0.768 70 E HN 0.675 nan 8.360 nan 0.000 0.457 71 F N 0.547 120.382 119.950 -0.192 0.000 2.512 71 F HA 0.145 4.673 4.527 0.001 0.000 0.296 71 F C 1.567 177.287 175.800 -0.134 0.000 1.110 71 F CA 0.663 58.632 58.000 -0.051 0.000 1.446 71 F CB -0.468 38.552 39.000 0.033 0.000 1.092 71 F HN -0.145 nan 8.300 nan 0.000 0.554 72 D N 0.419 120.575 120.400 -0.407 0.000 2.183 72 D HA -0.177 4.463 4.640 -0.000 0.000 0.203 72 D C 2.063 178.237 176.300 -0.211 0.000 0.969 72 D CA 1.035 54.781 54.000 -0.424 0.000 0.842 72 D CB -0.296 39.947 40.800 -0.928 0.000 0.957 72 D HN 0.185 nan 8.370 nan 0.000 0.484 73 N N -0.173 118.436 118.700 -0.153 0.000 2.084 73 N HA -0.132 4.608 4.740 -0.000 0.000 0.190 73 N C 1.600 177.153 175.510 0.071 0.000 1.030 73 N CA 0.672 53.713 53.050 -0.015 0.000 0.849 73 N CB -0.093 38.434 38.487 0.065 0.000 1.012 73 N HN 0.190 nan 8.380 nan 0.000 0.423 74 L N 1.777 123.091 121.223 0.151 0.000 2.093 74 L HA -0.044 4.296 4.340 -0.000 0.000 0.208 74 L C 2.517 179.472 176.870 0.143 0.000 1.085 74 L CA 1.181 56.168 54.840 0.245 0.000 0.755 74 L CB -1.043 41.183 42.059 0.278 0.000 0.904 74 L HN 0.170 nan 8.230 nan 0.000 0.435 75 R N -0.428 119.960 120.500 -0.187 0.000 2.081 75 R HA -0.156 4.184 4.340 -0.000 0.000 0.235 75 R C 2.382 178.524 176.300 -0.264 0.000 1.131 75 R CA 1.398 57.108 56.100 -0.650 0.000 0.960 75 R CB -0.034 29.788 30.300 -0.797 0.000 0.856 75 R HN 0.285 nan 8.270 nan 0.000 0.436 76 R N -0.846 119.573 120.500 -0.135 0.000 2.075 76 R HA -0.046 4.294 4.340 -0.000 0.000 0.232 76 R C 2.360 178.654 176.300 -0.010 0.000 1.126 76 R CA 1.251 57.311 56.100 -0.066 0.000 0.963 76 R CB -0.413 29.859 30.300 -0.046 0.000 0.858 76 R HN 0.369 nan 8.270 nan 0.000 0.435 77 G N 0.028 108.847 108.800 0.032 0.000 2.422 77 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.218 77 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.218 77 G C 1.430 176.358 174.900 0.046 0.000 1.140 77 G CA 0.765 45.899 45.100 0.056 0.000 0.775 77 G HN 0.446 nan 8.290 nan 0.000 0.545 78 G N 0.957 109.779 108.800 0.036 0.000 2.394 78 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.215 78 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.215 78 G C 1.742 176.676 174.900 0.057 0.000 1.165 78 G CA 0.610 45.690 45.100 -0.033 0.000 0.784 78 G HN 0.419 nan 8.290 nan 0.000 0.535 79 I N 0.233 120.821 120.570 0.030 0.000 2.286 79 I HA -0.177 3.993 4.170 -0.000 0.000 0.248 79 I C 2.823 178.979 176.117 0.064 0.000 1.115 79 I CA 1.295 62.624 61.300 0.048 0.000 1.392 79 I CB -0.068 37.930 38.000 -0.003 0.000 1.065 79 I HN 0.183 nan 8.210 nan 0.000 0.418 80 Q N 0.820 120.652 119.800 0.054 0.000 2.050 80 Q HA -0.254 4.086 4.340 -0.000 0.000 0.202 80 Q C 2.058 178.099 176.000 0.070 0.000 0.980 80 Q CA 2.011 57.844 55.803 0.051 0.000 0.840 80 Q CB -0.485 28.283 28.738 0.050 0.000 0.898 80 Q HN 0.481 nan 8.270 nan 0.000 0.424 81 F N 0.152 120.064 119.950 -0.063 0.000 2.084 81 F HA -0.070 4.457 4.527 -0.001 0.000 0.296 81 F C 1.959 177.703 175.800 -0.095 0.000 1.111 81 F CA 1.647 59.596 58.000 -0.085 0.000 1.224 81 F CB -0.771 38.144 39.000 -0.143 0.000 0.991 81 F HN 0.146 nan 8.300 nan 0.000 0.471 82 A N 0.108 122.911 122.820 -0.029 0.000 1.883 82 A HA -0.227 4.093 4.320 -0.000 0.000 0.217 82 A C 1.973 179.382 177.584 -0.291 0.000 1.186 82 A CA 2.148 54.036 52.037 -0.247 0.000 0.624 82 A CB -1.144 17.803 19.000 -0.088 0.000 0.822 82 A HN 0.466 nan 8.150 nan 0.000 0.444 83 D N -0.916 119.485 120.400 0.001 0.000 2.178 83 D HA -0.067 4.573 4.640 -0.000 0.000 0.202 83 D C 1.983 178.300 176.300 0.028 0.000 0.974 83 D CA 1.681 55.758 54.000 0.128 0.000 0.841 83 D CB -0.472 40.398 40.800 0.117 0.000 0.953 83 D HN 0.416 nan 8.370 nan 0.000 0.478 84 T N 0.754 115.262 114.554 -0.078 0.000 2.770 84 T HA -0.058 4.292 4.350 -0.000 0.000 0.263 84 T C 1.924 176.554 174.700 -0.117 0.000 1.039 84 T CA 0.606 62.660 62.100 -0.076 0.000 1.142 84 T CB 0.206 69.009 68.868 -0.108 0.000 0.868 84 T HN 0.016 nan 8.240 nan 0.000 0.435 85 R N 0.909 121.231 120.500 -0.296 0.000 2.081 85 R HA 0.033 4.373 4.340 -0.000 0.000 0.235 85 R C 2.754 179.034 176.300 -0.034 0.000 1.131 85 R CA 1.362 57.340 56.100 -0.204 0.000 0.960 85 R CB -1.277 28.744 30.300 -0.465 0.000 0.856 85 R HN 0.481 nan 8.270 nan 0.000 0.436 86 G N -0.723 108.017 108.800 -0.099 0.000 2.471 86 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.219 86 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.219 86 G C 1.295 176.282 174.900 0.146 0.000 1.125 86 G CA 0.291 45.425 45.100 0.056 0.000 0.775 86 G HN 0.347 nan 8.290 nan 0.000 0.548 87 Y N 1.301 121.589 120.300 -0.020 0.000 2.397 87 Y HA 0.410 4.960 4.550 0.001 0.000 0.292 87 Y C 2.664 178.487 175.900 -0.129 0.000 1.115 87 Y CA 0.534 58.608 58.100 -0.043 0.000 1.208 87 Y CB 0.037 38.472 38.460 -0.042 0.000 1.046 87 Y HN 0.190 nan 8.280 nan 0.000 0.552 88 A N -1.260 121.409 122.820 -0.252 0.000 2.016 88 A HA 0.050 4.370 4.320 -0.000 0.000 0.217 88 A C 0.727 177.802 177.584 -0.848 0.000 1.162 88 A CA 1.160 52.847 52.037 -0.583 0.000 0.662 88 A CB -0.455 18.154 19.000 -0.652 0.000 0.812 88 A HN 0.512 nan 8.150 nan 0.000 0.450 89 Y N -1.658 118.566 120.300 -0.126 0.000 2.641 89 Y HA 0.533 5.083 4.550 0.000 0.000 0.108 89 Y C 0.165 176.018 175.900 -0.079 0.000 0.887 89 Y CA -0.344 57.697 58.100 -0.098 0.000 1.812 89 Y CB 0.129 38.537 38.460 -0.087 0.000 1.148 89 Y HN 0.212 nan 8.280 nan 0.000 0.271 90 D N -1.915 118.572 120.400 0.145 0.000 2.623 90 D HA 0.321 4.961 4.640 -0.000 0.000 0.241 90 D C 0.207 176.595 176.300 0.147 0.000 1.241 90 D CA -0.531 53.528 54.000 0.098 0.000 0.788 90 D CB 1.248 42.087 40.800 0.064 0.000 1.413 90 D HN 0.174 nan 8.370 nan 0.000 0.429 91 R N 0.482 121.107 120.500 0.207 0.000 2.140 91 R HA -0.139 4.201 4.340 -0.000 0.000 0.250 91 R C 1.238 177.733 176.300 0.325 0.000 1.150 91 R CA 1.146 57.466 56.100 0.367 0.000 0.966 91 R CB -0.240 30.235 30.300 0.292 0.000 0.869 91 R HN 0.317 nan 8.270 nan 0.000 0.445 92 R N 0.837 121.444 120.500 0.179 0.000 2.328 92 R HA -0.006 4.334 4.340 -0.000 0.000 0.206 92 R C 0.233 176.578 176.300 0.076 0.000 0.990 92 R CA 0.364 56.527 56.100 0.104 0.000 1.085 92 R CB 0.165 30.429 30.300 -0.060 0.000 0.998 92 R HN 0.323 nan 8.270 nan 0.000 0.484 93 D N 0.070 120.518 120.400 0.079 0.000 2.433 93 D HA 0.062 4.702 4.640 -0.000 0.000 0.211 93 D C -0.201 176.081 176.300 -0.030 0.000 1.114 93 D CA 0.262 54.269 54.000 0.011 0.000 0.837 93 D CB 1.052 41.854 40.800 0.004 0.000 0.984 93 D HN -0.086 nan 8.370 nan 0.000 0.505 94 V N 1.675 121.580 119.914 -0.016 0.000 2.398 94 V HA 0.362 4.482 4.120 -0.000 0.000 0.286 94 V C 0.571 176.691 176.094 0.043 0.000 1.026 94 V CA -0.348 61.889 62.300 -0.104 0.000 0.868 94 V CB 1.606 33.143 31.823 -0.476 0.000 0.982 94 V HN 0.121 nan 8.190 nan 0.000 0.443 95 T N 1.016 115.596 114.554 0.043 0.000 2.907 95 T HA 0.573 4.923 4.350 -0.000 0.000 0.290 95 T C 1.128 175.872 174.700 0.074 0.000 1.066 95 T CA 0.067 62.221 62.100 0.090 0.000 1.012 95 T CB 1.884 70.798 68.868 0.077 0.000 1.184 95 T HN 0.644 nan 8.240 nan 0.000 0.522 96 G N -0.016 108.853 108.800 0.115 0.000 2.422 96 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.218 96 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.218 96 G C 1.435 176.233 174.900 -0.169 0.000 1.140 96 G CA 0.532 45.697 45.100 0.108 0.000 0.775 96 G HN 0.832 nan 8.290 nan 0.000 0.545 97 R N 0.103 120.486 120.500 -0.194 0.000 2.081 97 R HA -0.088 4.252 4.340 -0.000 0.000 0.235 97 R C 2.509 178.636 176.300 -0.288 0.000 1.131 97 R CA 1.828 57.680 56.100 -0.413 0.000 0.960 97 R CB -0.356 29.883 30.300 -0.102 0.000 0.856 97 R HN 0.467 nan 8.270 nan 0.000 0.436 98 Q N 0.206 119.929 119.800 -0.130 0.000 2.084 98 Q HA -0.129 4.211 4.340 -0.000 0.000 0.202 98 Q C 2.213 178.133 176.000 -0.133 0.000 0.978 98 Q CA 1.480 57.245 55.803 -0.063 0.000 0.844 98 Q CB 0.035 28.802 28.738 0.049 0.000 0.898 98 Q HN 0.371 nan 8.270 nan 0.000 0.426 99 L N -0.457 120.690 121.223 -0.126 0.000 2.109 99 L HA -0.074 4.266 4.340 -0.000 0.000 0.207 99 L C 2.345 179.064 176.870 -0.252 0.000 1.086 99 L CA 0.905 55.608 54.840 -0.228 0.000 0.760 99 L CB -0.321 41.705 42.059 -0.055 0.000 0.910 99 L HN 0.232 nan 8.230 nan 0.000 0.437 100 A N -0.314 122.390 122.820 -0.192 0.000 1.930 100 A HA -0.211 4.109 4.320 -0.000 0.000 0.217 100 A C 2.136 179.634 177.584 -0.142 0.000 1.175 100 A CA 1.667 53.623 52.037 -0.134 0.000 0.627 100 A CB -0.573 18.141 19.000 -0.477 0.000 0.815 100 A HN 0.420 nan 8.150 nan 0.000 0.443 101 N N 0.186 118.749 118.700 -0.228 0.000 2.084 101 N HA -0.125 4.614 4.740 -0.000 0.000 0.190 101 N C 1.702 177.085 175.510 -0.212 0.000 1.030 101 N CA 1.682 54.619 53.050 -0.189 0.000 0.849 101 N CB -0.356 38.024 38.487 -0.178 0.000 1.012 101 N HN 0.197 nan 8.380 nan 0.000 0.423 102 V N 0.342 120.037 119.914 -0.365 0.000 2.667 102 V HA -0.154 3.966 4.120 -0.000 0.000 0.252 102 V C 1.474 177.370 176.094 -0.331 0.000 1.065 102 V CA 1.179 63.178 62.300 -0.501 0.000 1.083 102 V CB -0.549 30.621 31.823 -1.087 0.000 0.692 102 V HN 0.262 nan 8.190 nan 0.000 0.468 103 Y N 0.292 120.477 120.300 -0.191 0.000 2.337 103 Y HA 0.063 4.613 4.550 -0.001 0.000 0.293 103 Y C 2.436 178.287 175.900 -0.082 0.000 1.123 103 Y CA 0.731 58.774 58.100 -0.095 0.000 1.201 103 Y CB -0.997 37.448 38.460 -0.026 0.000 1.011 103 Y HN 0.283 nan 8.280 nan 0.000 0.545 104 A N -0.282 122.572 122.820 0.056 0.000 1.877 104 A HA -0.257 4.063 4.320 -0.000 0.000 0.216 104 A C 2.225 179.790 177.584 -0.032 0.000 1.186 104 A CA 1.832 53.864 52.037 -0.008 0.000 0.620 104 A CB -0.788 18.186 19.000 -0.044 0.000 0.822 104 A HN 0.492 nan 8.150 nan 0.000 0.443 105 Q N -0.883 118.881 119.800 -0.059 0.000 2.124 105 Q HA -0.147 4.193 4.340 -0.000 0.000 0.202 105 Q C 1.986 177.957 176.000 -0.048 0.000 0.977 105 Q CA 1.987 57.751 55.803 -0.065 0.000 0.850 105 Q CB -0.190 28.490 28.738 -0.096 0.000 0.901 105 Q HN 0.629 nan 8.270 nan 0.000 0.429 106 T N 1.171 115.701 114.554 -0.040 0.000 2.770 106 T HA -0.084 4.265 4.350 -0.000 0.000 0.263 106 T C 1.640 176.324 174.700 -0.028 0.000 1.039 106 T CA 0.622 62.704 62.100 -0.029 0.000 1.142 106 T CB -0.091 68.782 68.868 0.008 0.000 0.868 106 T HN 0.144 nan 8.240 nan 0.000 0.435 107 L N 1.388 122.619 121.223 0.013 0.000 2.131 107 L HA 0.099 4.439 4.340 -0.000 0.000 0.210 107 L C 2.719 179.617 176.870 0.046 0.000 1.092 107 L CA 1.505 56.360 54.840 0.024 0.000 0.759 107 L CB -1.665 40.430 42.059 0.060 0.000 0.903 107 L HN 0.373 nan 8.230 nan 0.000 0.435 108 G N -1.832 106.973 108.800 0.009 0.000 2.402 108 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.216 108 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.216 108 G C 1.551 176.486 174.900 0.058 0.000 1.162 108 G CA 1.108 46.212 45.100 0.007 0.000 0.777 108 G HN 0.356 nan 8.290 nan 0.000 0.539 109 T N 1.302 115.867 114.554 0.019 0.000 2.821 109 T HA -0.009 4.341 4.350 -0.000 0.000 0.267 109 T C 2.384 177.092 174.700 0.014 0.000 1.046 109 T CA 0.783 62.891 62.100 0.013 0.000 1.139 109 T CB -0.112 68.746 68.868 -0.017 0.000 0.871 109 T HN 0.225 nan 8.240 nan 0.000 0.454 110 I N 0.209 120.765 120.570 -0.023 0.000 2.226 110 I HA -0.116 4.054 4.170 -0.000 0.000 0.245 110 I C 2.071 178.205 176.117 0.028 0.000 1.100 110 I CA 1.270 62.520 61.300 -0.083 0.000 1.374 110 I CB -0.337 37.478 38.000 -0.309 0.000 1.057 110 I HN 0.154 nan 8.210 nan 0.000 0.413 111 F N 1.201 121.138 119.950 -0.022 0.000 2.171 111 F HA -0.255 4.272 4.527 -0.000 0.000 0.300 111 F C 2.411 178.225 175.800 0.024 0.000 1.090 111 F CA 1.921 59.943 58.000 0.035 0.000 1.293 111 F CB -0.127 38.910 39.000 0.063 0.000 1.013 111 F HN -0.047 nan 8.300 nan 0.000 0.486 112 T N -1.083 113.604 114.554 0.221 0.000 2.925 112 T HA -0.046 4.304 4.350 -0.000 0.000 0.245 112 T C 1.593 176.316 174.700 0.039 0.000 1.025 112 T CA 1.055 63.234 62.100 0.133 0.000 1.149 112 T CB -0.084 68.864 68.868 0.133 0.000 0.866 112 T HN 0.036 nan 8.240 nan 0.000 0.437 113 E N 1.379 121.594 120.200 0.024 0.000 2.047 113 E HA 0.055 4.405 4.350 -0.000 0.000 0.191 113 E C 1.068 177.660 176.600 -0.013 0.000 0.987 113 E CA 0.817 57.218 56.400 0.002 0.000 0.799 113 E CB 0.002 29.701 29.700 -0.002 0.000 0.752 113 E HN 0.517 nan 8.360 nan 0.000 0.449 114 Q N -0.801 118.985 119.800 -0.024 0.000 2.368 114 Q HA 0.324 4.664 4.340 -0.000 0.000 0.237 114 Q C 1.006 176.988 176.000 -0.029 0.000 0.987 114 Q CA 0.029 55.821 55.803 -0.020 0.000 0.896 114 Q CB 1.233 29.961 28.738 -0.016 0.000 1.241 114 Q HN 0.215 nan 8.270 nan 0.000 0.485 115 A N 2.233 125.045 122.820 -0.013 0.000 1.845 115 A HA -0.112 4.208 4.320 -0.000 0.000 0.215 115 A C 0.826 178.387 177.584 -0.038 0.000 1.195 115 A CA 1.399 53.422 52.037 -0.022 0.000 0.616 115 A CB 0.103 19.099 19.000 -0.008 0.000 0.832 115 A HN 0.475 nan 8.150 nan 0.000 0.443 116 K N 0.568 120.963 120.400 -0.009 0.000 2.274 116 K HA 0.364 4.684 4.320 -0.000 0.000 0.262 116 K C -2.940 173.679 176.600 0.031 0.000 0.961 116 K CA -2.427 53.854 56.287 -0.010 0.000 0.833 116 K CB 1.540 34.049 32.500 0.014 0.000 1.102 116 K HN 0.154 nan 8.250 nan 0.000 0.436 117 P HA 0.037 nan 4.420 nan 0.000 0.272 117 P C -0.638 176.812 177.300 0.250 0.000 1.230 117 P CA -0.271 62.856 63.100 0.045 0.000 0.788 117 P CB 0.402 32.035 31.700 -0.111 0.000 0.949 118 Y N 0.541 120.899 120.300 0.096 0.000 2.402 118 Y HA 0.058 4.608 4.550 -0.001 0.000 0.333 118 Y C 1.349 177.319 175.900 0.117 0.000 1.076 118 Y CA -0.217 57.942 58.100 0.100 0.000 1.299 118 Y CB -0.081 38.451 38.460 0.120 0.000 1.197 118 Y HN 0.380 nan 8.280 nan 0.000 0.517 119 E N 3.423 123.715 120.200 0.152 0.000 2.110 119 E HA 0.287 4.637 4.350 -0.000 0.000 0.300 119 E C -0.610 176.080 176.600 0.149 0.000 1.278 119 E CA -0.275 56.182 56.400 0.096 0.000 1.365 119 E CB -0.084 29.633 29.700 0.028 0.000 1.283 119 E HN 0.390 nan 8.360 nan 0.000 0.490 120 V N -2.010 118.039 119.914 0.224 0.000 3.130 120 V HA 0.594 4.714 4.120 -0.000 0.000 0.310 120 V C -0.695 175.505 176.094 0.176 0.000 1.158 120 V CA -1.058 61.371 62.300 0.216 0.000 1.029 120 V CB 2.473 34.452 31.823 0.260 0.000 1.057 120 V HN 0.221 nan 8.190 nan 0.000 0.436 121 E N 1.257 121.495 120.200 0.062 0.000 2.274 121 E HA 0.626 4.976 4.350 -0.000 0.000 0.269 121 E C -2.142 174.369 176.600 -0.149 0.000 0.891 121 E CA -0.660 55.742 56.400 0.003 0.000 0.784 121 E CB 2.056 31.773 29.700 0.029 0.000 1.225 121 E HN 0.685 nan 8.360 nan 0.000 0.412 122 L N 2.728 123.838 121.223 -0.188 0.000 2.334 122 L HA 0.532 4.872 4.340 -0.000 0.000 0.273 122 L C -0.764 175.948 176.870 -0.265 0.000 1.013 122 L CA -0.806 53.812 54.840 -0.371 0.000 0.816 122 L CB 1.702 43.497 42.059 -0.439 0.000 1.278 122 L HN 0.648 nan 8.230 nan 0.000 0.431 123 C N 3.061 122.151 119.300 -0.351 0.000 2.364 123 C HA 0.820 5.280 4.460 -0.000 0.000 0.324 123 C C -0.713 174.267 174.990 -0.017 0.000 1.234 123 C CA -0.501 58.458 59.018 -0.098 0.000 1.417 123 C CB 0.720 28.469 27.740 0.015 0.000 2.101 123 C HN 0.519 nan 8.230 nan 0.000 0.466 124 V N 5.850 125.876 119.914 0.186 0.000 2.417 124 V HA 0.816 4.936 4.120 -0.000 0.000 0.291 124 V C 0.455 176.796 176.094 0.412 0.000 1.024 124 V CA -0.056 62.437 62.300 0.321 0.000 0.861 124 V CB 1.365 33.389 31.823 0.335 0.000 0.985 124 V HN 1.123 nan 8.190 nan 0.000 0.436 125 A N 4.193 127.275 122.820 0.437 0.000 2.374 125 A HA 0.891 5.211 4.320 -0.000 0.000 0.317 125 A C -0.684 177.093 177.584 0.321 0.000 1.094 125 A CA -0.610 51.640 52.037 0.355 0.000 0.765 125 A CB 1.694 20.874 19.000 0.301 0.000 1.268 125 A HN 0.796 nan 8.150 nan 0.000 0.438 126 E N 0.993 121.330 120.200 0.229 0.000 2.292 126 E HA 0.571 4.920 4.350 -0.000 0.000 0.272 126 E C -1.086 175.575 176.600 0.102 0.000 0.881 126 E CA -0.669 55.841 56.400 0.184 0.000 0.754 126 E CB 2.038 31.861 29.700 0.205 0.000 1.201 126 E HN 0.757 nan 8.360 nan 0.000 0.425 127 V N 0.416 120.371 119.914 0.069 0.000 3.096 127 V HA 0.909 5.029 4.120 -0.000 0.000 0.319 127 V C 0.263 176.354 176.094 -0.005 0.000 1.103 127 V CA -0.686 61.626 62.300 0.021 0.000 1.016 127 V CB 1.211 33.040 31.823 0.009 0.000 1.090 127 V HN 0.793 nan 8.190 nan 0.000 0.449 128 A N 0.520 123.342 122.820 0.003 0.000 2.366 128 A HA 0.420 4.740 4.320 -0.000 0.000 0.249 128 A C 0.354 177.947 177.584 0.014 0.000 1.084 128 A CA -0.361 51.697 52.037 0.035 0.000 0.794 128 A CB -0.336 18.691 19.000 0.046 0.000 1.034 128 A HN 1.000 nan 8.150 nan 0.000 0.491 129 H N -0.667 118.454 119.070 0.084 0.000 2.679 129 H HA 0.061 4.617 4.556 -0.000 0.000 0.369 129 H C -0.514 174.893 175.328 0.132 0.000 1.178 129 H CA 0.477 56.594 56.048 0.115 0.000 1.419 129 H CB 0.370 30.196 29.762 0.106 0.000 1.458 129 H HN 0.666 nan 8.280 nan 0.000 0.605 130 Y N 0.581 120.967 120.300 0.143 0.000 2.805 130 Y HA -0.021 4.529 4.550 0.000 0.000 0.331 130 Y C 1.407 177.351 175.900 0.073 0.000 1.241 130 Y CA 1.272 59.421 58.100 0.082 0.000 1.546 130 Y CB -0.129 38.373 38.460 0.070 0.000 1.248 130 Y HN 0.967 nan 8.280 nan 0.000 0.559 131 G N 3.774 112.274 108.800 -0.500 0.000 2.175 131 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.265 131 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.265 131 G C 0.130 174.940 174.900 -0.151 0.000 0.979 131 G CA 0.410 45.258 45.100 -0.420 0.000 0.663 131 G HN 0.711 nan 8.290 nan 0.000 0.533 132 E N -0.367 119.800 120.200 -0.055 0.000 2.222 132 E HA 0.638 4.988 4.350 -0.000 0.000 0.267 132 E C -0.450 176.145 176.600 -0.008 0.000 0.963 132 E CA -0.312 56.088 56.400 0.000 0.000 0.837 132 E CB 1.332 31.077 29.700 0.075 0.000 1.183 132 E HN 0.063 nan 8.360 nan 0.000 0.403 133 T N 2.960 117.513 114.554 -0.002 0.000 2.833 133 T HA 0.400 4.750 4.350 -0.000 0.000 0.297 133 T C -1.294 173.410 174.700 0.008 0.000 1.015 133 T CA -0.517 61.579 62.100 -0.007 0.000 0.963 133 T CB 0.224 69.081 68.868 -0.019 0.000 0.955 133 T HN 0.392 nan 8.240 nan 0.000 0.449 134 K N 4.060 124.466 120.400 0.010 0.000 2.557 134 K HA 0.387 4.707 4.320 -0.000 0.000 0.261 134 K C -0.745 175.858 176.600 0.005 0.000 0.932 134 K CA -0.839 55.458 56.287 0.016 0.000 0.829 134 K CB 1.657 34.182 32.500 0.041 0.000 1.358 134 K HN 0.542 nan 8.250 nan 0.000 0.430 135 R N 2.868 123.368 120.500 0.000 0.000 2.491 135 R HA 0.192 4.532 4.340 -0.000 0.000 0.283 135 R C -2.236 174.057 176.300 -0.013 0.000 1.072 135 R CA -1.511 54.584 56.100 -0.008 0.000 1.048 135 R CB 0.281 30.575 30.300 -0.010 0.000 0.983 135 R HN 0.365 nan 8.270 nan 0.000 0.450 136 P HA -0.043 nan 4.420 nan 0.000 0.266 136 P C -0.962 176.308 177.300 -0.050 0.000 1.195 136 P CA 0.382 63.470 63.100 -0.021 0.000 0.768 136 P CB 0.572 32.256 31.700 -0.027 0.000 0.838 137 E N 1.760 121.933 120.200 -0.044 0.000 2.166 137 E HA 0.500 4.850 4.350 -0.000 0.000 0.275 137 E C -0.841 175.647 176.600 -0.187 0.000 0.941 137 E CA -0.531 55.776 56.400 -0.155 0.000 0.784 137 E CB 0.934 30.598 29.700 -0.060 0.000 1.115 137 E HN 0.301 nan 8.360 nan 0.000 0.399 138 L N 3.653 124.647 121.223 -0.380 0.000 2.381 138 L HA 0.482 4.822 4.340 -0.000 0.000 0.274 138 L C -1.359 175.253 176.870 -0.430 0.000 0.988 138 L CA -0.760 53.935 54.840 -0.242 0.000 0.824 138 L CB 0.951 42.924 42.059 -0.143 0.000 1.263 138 L HN 0.532 nan 8.230 nan 0.000 0.410 139 Y N 1.874 122.188 120.300 0.022 0.000 2.409 139 Y HA 0.564 5.114 4.550 0.000 0.000 0.343 139 Y C -0.143 175.752 175.900 -0.009 0.000 0.973 139 Y CA -0.733 57.369 58.100 0.004 0.000 1.064 139 Y CB 2.019 40.497 38.460 0.029 0.000 1.207 139 Y HN 0.432 nan 8.280 nan 0.000 0.452 140 R N 3.700 124.266 120.500 0.110 0.000 2.343 140 R HA 0.672 5.012 4.340 -0.000 0.000 0.320 140 R C -1.927 174.388 176.300 0.025 0.000 0.956 140 R CA -0.641 55.478 56.100 0.032 0.000 0.836 140 R CB 0.549 30.842 30.300 -0.013 0.000 1.151 140 R HN 0.740 nan 8.270 nan 0.000 0.450 141 I N 3.769 124.335 120.570 -0.007 0.000 2.406 141 I HA 0.244 4.414 4.170 -0.000 0.000 0.290 141 I C 0.475 176.558 176.117 -0.056 0.000 0.999 141 I CA -0.330 60.955 61.300 -0.024 0.000 1.124 141 I CB 2.100 40.102 38.000 0.002 0.000 1.289 141 I HN 0.655 nan 8.210 nan 0.000 0.441 142 T N 1.357 115.850 114.554 -0.102 0.000 2.923 142 T HA 0.312 4.662 4.350 -0.000 0.000 0.281 142 T C 1.265 175.881 174.700 -0.139 0.000 0.995 142 T CA -0.431 61.583 62.100 -0.143 0.000 0.985 142 T CB 0.573 69.251 68.868 -0.316 0.000 1.114 142 T HN 0.590 nan 8.240 nan 0.000 0.548 143 Y N 0.660 120.994 120.300 0.056 0.000 2.228 143 Y HA -0.174 4.375 4.550 -0.000 0.000 0.285 143 Y C 1.767 177.746 175.900 0.132 0.000 1.178 143 Y CA 1.679 59.861 58.100 0.138 0.000 1.202 143 Y CB -1.094 37.489 38.460 0.206 0.000 0.974 143 Y HN 0.687 nan 8.280 nan 0.000 0.527 144 D N -0.757 119.394 120.400 -0.416 0.000 2.339 144 D HA 0.142 4.782 4.640 -0.000 0.000 0.217 144 D C 1.744 177.820 176.300 -0.373 0.000 1.050 144 D CA 0.721 54.349 54.000 -0.620 0.000 0.856 144 D CB 0.076 40.240 40.800 -1.059 0.000 0.922 144 D HN 0.598 nan 8.370 nan 0.000 0.518 145 G N 0.007 108.671 108.800 -0.227 0.000 2.159 145 G HA2 -0.232 3.727 3.960 -0.000 0.000 0.227 145 G HA3 -0.232 3.727 3.960 -0.000 0.000 0.227 145 G C 0.124 174.936 174.900 -0.148 0.000 0.986 145 G CA 0.088 45.104 45.100 -0.139 0.000 0.651 145 G HN 0.361 nan 8.290 nan 0.000 0.523 146 S N 0.104 115.681 115.700 -0.206 0.000 2.549 146 S HA 0.578 5.048 4.470 -0.000 0.000 0.279 146 S C 0.200 174.738 174.600 -0.104 0.000 1.321 146 S CA 0.074 58.175 58.200 -0.164 0.000 1.054 146 S CB 1.562 64.638 63.200 -0.207 0.000 0.899 146 S HN 0.719 nan 8.310 nan 0.000 0.497 147 I N 2.529 123.061 120.570 -0.063 0.000 2.436 147 I HA 0.691 4.861 4.170 -0.000 0.000 0.289 147 I C -0.652 175.471 176.117 0.009 0.000 1.010 147 I CA -0.681 60.613 61.300 -0.010 0.000 1.098 147 I CB 1.097 39.097 38.000 0.001 0.000 1.266 147 I HN 0.669 nan 8.210 nan 0.000 0.434 148 A N 5.333 128.170 122.820 0.028 0.000 2.355 148 A HA 0.488 4.808 4.320 -0.000 0.000 0.317 148 A C -1.320 176.269 177.584 0.008 0.000 1.094 148 A CA -0.587 51.449 52.037 -0.002 0.000 0.764 148 A CB 1.340 20.312 19.000 -0.048 0.000 1.230 148 A HN 0.688 nan 8.150 nan 0.000 0.448 149 D N 2.027 122.398 120.400 -0.048 0.000 2.396 149 D HA 0.275 4.915 4.640 -0.000 0.000 0.225 149 D C -0.513 175.641 176.300 -0.243 0.000 1.121 149 D CA 0.073 53.964 54.000 -0.182 0.000 0.853 149 D CB 0.680 41.402 40.800 -0.130 0.000 1.043 149 D HN 0.399 nan 8.370 nan 0.000 0.500 150 E N 4.173 124.194 120.200 -0.299 0.000 2.216 150 E HA 0.226 4.575 4.350 -0.000 0.000 0.279 150 E C -1.630 174.752 176.600 -0.363 0.000 0.997 150 E CA -1.693 54.512 56.400 -0.324 0.000 0.817 150 E CB 1.970 31.484 29.700 -0.311 0.000 1.096 150 E HN 0.379 nan 8.360 nan 0.000 0.393 151 P HA 0.092 nan 4.420 nan 0.000 0.245 151 P C 0.448 177.464 177.300 -0.473 0.000 1.199 151 P CA 0.840 63.649 63.100 -0.485 0.000 0.807 151 P CB 0.669 32.003 31.700 -0.609 0.000 1.002 152 H N -1.118 117.790 119.070 -0.270 0.000 2.326 152 H HA 0.285 4.841 4.556 -0.000 0.000 0.272 152 H C 0.373 175.689 175.328 -0.020 0.000 0.949 152 H CA -0.045 55.897 56.048 -0.177 0.000 1.175 152 H CB 0.347 29.818 29.762 -0.485 0.000 1.462 152 H HN 0.066 nan 8.280 nan 0.000 0.514 153 F N -0.862 119.069 119.950 -0.031 0.000 2.645 153 F HA 0.687 5.214 4.527 -0.000 0.000 0.310 153 F C -1.748 174.032 175.800 -0.034 0.000 1.102 153 F CA -1.453 56.537 58.000 -0.016 0.000 0.952 153 F CB 1.314 40.311 39.000 -0.005 0.000 1.326 153 F HN -0.310 nan 8.300 nan 0.000 0.456 154 V N 2.153 122.179 119.914 0.187 0.000 2.638 154 V HA 0.683 4.802 4.120 -0.000 0.000 0.306 154 V C -1.065 175.138 176.094 0.181 0.000 1.052 154 V CA -0.797 61.566 62.300 0.105 0.000 0.885 154 V CB 1.831 33.684 31.823 0.050 0.000 0.999 154 V HN 0.799 nan 8.190 nan 0.000 0.424 155 V N 5.848 125.857 119.914 0.158 0.000 2.487 155 V HA 0.628 4.748 4.120 -0.000 0.000 0.298 155 V C -0.284 175.852 176.094 0.070 0.000 1.028 155 V CA -0.358 62.017 62.300 0.124 0.000 0.860 155 V CB 1.706 33.612 31.823 0.139 0.000 0.991 155 V HN 0.877 nan 8.190 nan 0.000 0.427 156 M N 2.917 122.544 119.600 0.044 0.000 2.518 156 M HA 0.793 5.273 4.480 -0.000 0.000 0.300 156 M C 0.295 176.607 176.300 0.020 0.000 1.175 156 M CA -0.328 54.984 55.300 0.020 0.000 0.890 156 M CB 2.413 34.998 32.600 -0.025 0.000 1.710 156 M HN 0.938 nan 8.290 nan 0.000 0.453 157 G N 1.013 109.832 108.800 0.031 0.000 2.731 157 G HA2 0.283 4.243 3.960 -0.000 0.000 0.686 157 G HA3 0.283 4.243 3.960 -0.000 0.000 0.686 157 G C 0.138 175.062 174.900 0.041 0.000 1.395 157 G CA -0.095 45.028 45.100 0.038 0.000 0.870 157 G HN 1.619 nan 8.290 nan 0.000 0.591 158 G N -0.025 108.801 108.800 0.043 0.000 2.547 158 G HA2 0.161 4.121 3.960 -0.000 0.000 0.271 158 G HA3 0.161 4.121 3.960 -0.000 0.000 0.271 158 G C 0.473 175.394 174.900 0.036 0.000 1.209 158 G CA 0.850 45.972 45.100 0.037 0.000 0.959 158 G HN 2.376 nan 8.290 nan 0.000 0.563 159 T N 1.074 115.647 114.554 0.031 0.000 2.875 159 T HA 0.477 4.827 4.350 -0.000 0.000 0.307 159 T C 1.765 176.484 174.700 0.032 0.000 1.013 159 T CA 0.781 62.898 62.100 0.029 0.000 0.970 159 T CB 0.787 69.668 68.868 0.023 0.000 0.986 159 T HN 1.192 nan 8.240 nan 0.000 0.536 160 T N 0.919 115.496 114.554 0.039 0.000 2.812 160 T HA -0.116 4.234 4.350 -0.000 0.000 0.264 160 T C 1.617 176.345 174.700 0.046 0.000 1.042 160 T CA 0.708 62.836 62.100 0.046 0.000 1.140 160 T CB -0.214 68.687 68.868 0.055 0.000 0.870 160 T HN 0.414 nan 8.240 nan 0.000 0.445 161 E N 2.451 122.675 120.200 0.041 0.000 2.097 161 E HA -0.034 4.316 4.350 -0.000 0.000 0.196 161 E C -0.368 176.248 176.600 0.026 0.000 1.000 161 E CA 1.575 57.997 56.400 0.037 0.000 0.804 161 E CB -1.449 28.270 29.700 0.032 0.000 0.740 161 E HN 0.490 nan 8.360 nan 0.000 0.454 162 P HA -0.072 nan 4.420 nan 0.000 0.219 162 P C 0.981 178.277 177.300 -0.007 0.000 1.150 162 P CA 1.021 64.124 63.100 0.005 0.000 0.814 162 P CB 0.099 31.802 31.700 0.005 0.000 0.787 163 I N -0.946 119.622 120.570 -0.003 0.000 2.406 163 I HA -0.133 4.037 4.170 -0.000 0.000 0.249 163 I C 2.278 178.365 176.117 -0.049 0.000 1.122 163 I CA 1.116 62.403 61.300 -0.021 0.000 1.431 163 I CB -0.785 37.215 38.000 -0.001 0.000 1.087 163 I HN -0.111 nan 8.210 nan 0.000 0.424 164 A N 1.091 123.914 122.820 0.005 0.000 1.930 164 A HA -0.155 4.165 4.320 -0.000 0.000 0.217 164 A C 2.061 179.641 177.584 -0.007 0.000 1.175 164 A CA 1.578 53.648 52.037 0.054 0.000 0.627 164 A CB -0.503 18.589 19.000 0.153 0.000 0.815 164 A HN 0.381 nan 8.150 nan 0.000 0.443 165 N N 0.278 118.975 118.700 -0.005 0.000 2.250 165 N HA -0.009 4.731 4.740 -0.000 0.000 0.181 165 N C 1.800 177.279 175.510 -0.052 0.000 1.017 165 N CA 1.294 54.338 53.050 -0.009 0.000 0.866 165 N CB -0.426 38.066 38.487 0.007 0.000 0.985 165 N HN 0.440 nan 8.380 nan 0.000 0.429 166 A N 0.689 123.466 122.820 -0.071 0.000 2.067 166 A HA 0.034 4.354 4.320 -0.000 0.000 0.219 166 A C 2.277 179.780 177.584 -0.135 0.000 1.158 166 A CA 0.676 52.665 52.037 -0.080 0.000 0.661 166 A CB -0.344 18.618 19.000 -0.064 0.000 0.801 166 A HN 0.169 nan 8.150 nan 0.000 0.452 167 L N -1.286 119.784 121.223 -0.255 0.000 2.145 167 L HA -0.010 4.330 4.340 -0.000 0.000 0.201 167 L C 2.480 179.101 176.870 -0.415 0.000 1.075 167 L CA 1.060 55.627 54.840 -0.455 0.000 0.773 167 L CB -0.279 41.204 42.059 -0.960 0.000 0.936 167 L HN 0.318 nan 8.230 nan 0.000 0.451 168 K N -0.059 120.144 120.400 -0.329 0.000 2.286 168 K HA -0.249 4.071 4.320 -0.000 0.000 0.203 168 K C 1.884 178.499 176.600 0.025 0.000 1.045 168 K CA 1.445 57.718 56.287 -0.024 0.000 0.935 168 K CB 0.175 32.739 32.500 0.107 0.000 0.737 168 K HN 0.329 nan 8.250 nan 0.000 0.460 169 E N -0.713 119.480 120.200 -0.012 0.000 2.110 169 E HA 0.015 4.365 4.350 -0.000 0.000 0.193 169 E C 0.735 177.343 176.600 0.014 0.000 0.950 169 E CA 0.338 56.744 56.400 0.009 0.000 0.840 169 E CB 0.282 29.978 29.700 -0.008 0.000 0.809 169 E HN 0.011 nan 8.360 nan 0.000 0.465 170 S N 0.882 116.573 115.700 -0.015 0.000 2.840 170 S HA 0.037 4.507 4.470 -0.000 0.000 0.235 170 S C -0.319 174.274 174.600 -0.011 0.000 0.968 170 S CA -0.238 57.947 58.200 -0.024 0.000 1.026 170 S CB -0.576 62.595 63.200 -0.048 0.000 0.788 170 S HN 0.237 nan 8.310 nan 0.000 0.487 171 Y N 2.394 122.629 120.300 -0.108 0.000 2.411 171 Y HA 0.411 4.961 4.550 -0.000 0.000 0.333 171 Y C 0.152 176.006 175.900 -0.075 0.000 1.186 171 Y CA -1.182 56.856 58.100 -0.102 0.000 1.381 171 Y CB 0.437 38.844 38.460 -0.087 0.000 1.273 171 Y HN 0.122 nan 8.280 nan 0.000 0.546 172 A N 5.923 128.136 122.820 -1.011 0.000 2.768 172 A HA 0.315 4.635 4.320 -0.000 0.000 0.299 172 A C -0.939 176.162 177.584 -0.805 0.000 1.171 172 A CA -0.873 50.757 52.037 -0.678 0.000 0.759 172 A CB -0.179 18.623 19.000 -0.329 0.000 1.267 172 A HN 0.768 nan 8.150 nan 0.000 0.421 173 E N 1.666 121.450 120.200 -0.694 0.000 2.415 173 E HA 0.219 4.569 4.350 -0.000 0.000 0.260 173 E C 0.236 176.753 176.600 -0.139 0.000 1.016 173 E CA -0.042 56.191 56.400 -0.279 0.000 0.924 173 E CB 0.219 29.905 29.700 -0.025 0.000 0.961 173 E HN 0.533 nan 8.360 nan 0.000 0.459 174 N N 0.825 119.487 118.700 -0.064 0.000 2.882 174 N HA -0.193 4.547 4.740 -0.000 0.000 0.249 174 N C -0.822 174.674 175.510 -0.023 0.000 1.079 174 N CA 0.872 53.905 53.050 -0.028 0.000 0.800 174 N CB -1.187 37.286 38.487 -0.023 0.000 1.124 174 N HN 0.770 nan 8.380 nan 0.000 0.557 175 A N -0.370 122.425 122.820 -0.042 0.000 2.406 175 A HA 0.518 4.838 4.320 -0.000 0.000 0.243 175 A C 0.926 178.556 177.584 0.076 0.000 1.082 175 A CA 0.623 52.642 52.037 -0.030 0.000 0.786 175 A CB 0.470 19.411 19.000 -0.099 0.000 1.029 175 A HN 0.519 nan 8.150 nan 0.000 0.495 176 S N -0.616 115.104 115.700 0.033 0.000 2.624 176 S HA 0.230 4.700 4.470 -0.000 0.000 0.263 176 S C 1.218 175.807 174.600 -0.018 0.000 1.287 176 S CA -0.088 58.150 58.200 0.062 0.000 0.990 176 S CB 0.380 63.586 63.200 0.011 0.000 0.950 176 S HN 1.037 nan 8.310 nan 0.000 0.561 177 L N 3.079 124.267 121.223 -0.058 0.000 2.046 177 L HA 0.009 4.349 4.340 -0.000 0.000 0.208 177 L C 2.387 179.113 176.870 -0.240 0.000 1.077 177 L CA 2.462 57.098 54.840 -0.340 0.000 0.747 177 L CB -1.504 40.435 42.059 -0.201 0.000 0.896 177 L HN 0.897 nan 8.230 nan 0.000 0.432 178 T N -0.828 113.653 114.554 -0.123 0.000 2.788 178 T HA -0.134 4.216 4.350 -0.000 0.000 0.268 178 T C 1.499 176.142 174.700 -0.094 0.000 1.044 178 T CA 1.435 63.480 62.100 -0.093 0.000 1.139 178 T CB -0.367 68.468 68.868 -0.055 0.000 0.867 178 T HN 0.386 nan 8.240 nan 0.000 0.454 179 D N 1.453 121.798 120.400 -0.091 0.000 2.103 179 D HA 0.073 4.712 4.640 -0.000 0.000 0.199 179 D C 2.454 178.689 176.300 -0.108 0.000 0.978 179 D CA 1.165 55.113 54.000 -0.087 0.000 0.829 179 D CB -0.426 40.330 40.800 -0.074 0.000 0.981 179 D HN 0.408 nan 8.370 nan 0.000 0.464 180 A N 0.869 123.603 122.820 -0.143 0.000 1.969 180 A HA -0.119 4.201 4.320 -0.000 0.000 0.218 180 A C 2.132 179.630 177.584 -0.144 0.000 1.169 180 A CA 0.799 52.745 52.037 -0.152 0.000 0.635 180 A CB -0.523 18.354 19.000 -0.206 0.000 0.810 180 A HN 0.205 nan 8.150 nan 0.000 0.445 181 L N -0.322 120.803 121.223 -0.162 0.000 2.056 181 L HA -0.047 4.293 4.340 -0.000 0.000 0.207 181 L C 2.378 179.200 176.870 -0.080 0.000 1.078 181 L CA 1.759 56.526 54.840 -0.122 0.000 0.749 181 L CB -0.537 41.447 42.059 -0.124 0.000 0.901 181 L HN 0.322 nan 8.230 nan 0.000 0.433 182 R N -0.631 119.823 120.500 -0.077 0.000 2.075 182 R HA -0.052 4.288 4.340 -0.000 0.000 0.232 182 R C 2.298 178.564 176.300 -0.057 0.000 1.126 182 R CA 1.738 57.803 56.100 -0.059 0.000 0.963 182 R CB -0.416 29.851 30.300 -0.055 0.000 0.858 182 R HN 0.378 nan 8.270 nan 0.000 0.435 183 I N 0.460 120.990 120.570 -0.068 0.000 2.361 183 I HA -0.267 3.903 4.170 -0.000 0.000 0.251 183 I C 2.439 178.518 176.117 -0.064 0.000 1.133 183 I CA 1.169 62.428 61.300 -0.068 0.000 1.413 183 I CB -0.222 37.730 38.000 -0.079 0.000 1.073 183 I HN 0.218 nan 8.210 nan 0.000 0.424 184 A N 0.053 122.839 122.820 -0.057 0.000 1.861 184 A HA -0.076 4.244 4.320 -0.000 0.000 0.212 184 A C 2.400 179.965 177.584 -0.032 0.000 1.199 184 A CA 0.930 52.941 52.037 -0.042 0.000 0.613 184 A CB -0.934 18.047 19.000 -0.031 0.000 0.846 184 A HN 0.141 nan 8.150 nan 0.000 0.446 185 V N 0.275 120.171 119.914 -0.031 0.000 2.324 185 V HA -0.328 3.792 4.120 -0.000 0.000 0.250 185 V C 3.060 179.141 176.094 -0.022 0.000 1.060 185 V CA 2.213 64.501 62.300 -0.021 0.000 1.042 185 V CB -1.078 30.731 31.823 -0.023 0.000 0.650 185 V HN 0.618 nan 8.190 nan 0.000 0.450 186 A N -0.457 122.345 122.820 -0.030 0.000 1.902 186 A HA -0.132 4.188 4.320 -0.000 0.000 0.217 186 A C 2.411 179.977 177.584 -0.029 0.000 1.181 186 A CA 2.125 54.145 52.037 -0.029 0.000 0.623 186 A CB -0.784 18.195 19.000 -0.034 0.000 0.818 186 A HN 0.621 nan 8.150 nan 0.000 0.443 187 A N -0.187 122.609 122.820 -0.039 0.000 1.933 187 A HA -0.033 4.287 4.320 -0.000 0.000 0.218 187 A C 2.142 179.713 177.584 -0.022 0.000 1.175 187 A CA 1.464 53.475 52.037 -0.042 0.000 0.628 187 A CB -0.604 18.354 19.000 -0.070 0.000 0.814 187 A HN 0.491 nan 8.150 nan 0.000 0.444 188 L N -1.210 120.005 121.223 -0.013 0.000 2.046 188 L HA -0.189 4.151 4.340 -0.000 0.000 0.208 188 L C 2.831 179.701 176.870 0.000 0.000 1.077 188 L CA 1.465 56.305 54.840 0.000 0.000 0.747 188 L CB -0.543 41.520 42.059 0.007 0.000 0.896 188 L HN 0.346 nan 8.230 nan 0.000 0.432 189 R N 0.028 120.525 120.500 -0.005 0.000 2.096 189 R HA -0.126 4.214 4.340 -0.000 0.000 0.235 189 R C 2.471 178.768 176.300 -0.004 0.000 1.127 189 R CA 1.260 57.358 56.100 -0.004 0.000 0.968 189 R CB -0.443 29.852 30.300 -0.007 0.000 0.861 189 R HN 0.368 nan 8.270 nan 0.000 0.440 190 A N 0.650 123.466 122.820 -0.008 0.000 1.902 190 A HA -0.105 4.214 4.320 -0.000 0.000 0.217 190 A C 2.358 179.942 177.584 -0.001 0.000 1.181 190 A CA 1.821 53.854 52.037 -0.007 0.000 0.623 190 A CB -1.081 17.912 19.000 -0.013 0.000 0.818 190 A HN 0.476 nan 8.150 nan 0.000 0.443 191 G N -0.849 107.952 108.800 0.002 0.000 2.422 191 G HA2 0.089 4.049 3.960 -0.000 0.000 0.218 191 G HA3 0.089 4.049 3.960 -0.000 0.000 0.218 191 G C 1.007 175.913 174.900 0.010 0.000 1.146 191 G CA 1.170 46.275 45.100 0.008 0.000 0.769 191 G HN 0.524 nan 8.290 nan 0.000 0.547 206 A N -0.265 122.560 122.820 0.008 0.000 2.239 206 A HA 0.123 4.443 4.320 -0.000 0.000 0.209 206 A C 1.839 179.432 177.584 0.015 0.000 1.171 206 A CA 1.649 53.693 52.037 0.012 0.000 0.768 206 A CB -0.552 18.453 19.000 0.009 0.000 0.790 206 A HN 1.100 nan 8.150 nan 0.000 0.478 207 S N -0.759 114.950 115.700 0.014 0.000 2.650 207 S HA 0.329 4.799 4.470 -0.000 0.000 0.219 207 S C 0.303 174.918 174.600 0.024 0.000 0.960 207 S CA -0.102 58.109 58.200 0.017 0.000 0.925 207 S CB -0.563 62.644 63.200 0.013 0.000 0.775 207 S HN 0.431 nan 8.310 nan 0.000 0.525 208 L N 1.026 122.264 121.223 0.026 0.000 2.354 208 L HA 0.613 4.953 4.340 -0.000 0.000 0.264 208 L C -0.362 176.534 176.870 0.044 0.000 1.008 208 L CA -0.662 54.198 54.840 0.034 0.000 0.819 208 L CB 2.050 44.124 42.059 0.025 0.000 1.339 208 L HN 0.040 nan 8.230 nan 0.000 0.420 209 E N 1.562 121.797 120.200 0.059 0.000 2.182 209 E HA 0.531 4.881 4.350 -0.000 0.000 0.258 209 E C -1.812 174.838 176.600 0.084 0.000 0.879 209 E CA -0.445 56.001 56.400 0.076 0.000 0.754 209 E CB 2.047 31.805 29.700 0.097 0.000 1.162 209 E HN 0.296 nan 8.360 nan 0.000 0.419 210 V N 2.345 122.301 119.914 0.069 0.000 2.680 210 V HA 0.918 5.038 4.120 -0.000 0.000 0.309 210 V C -0.379 175.744 176.094 0.049 0.000 1.052 210 V CA -0.490 61.849 62.300 0.065 0.000 0.908 210 V CB 1.580 33.417 31.823 0.023 0.000 1.001 210 V HN 0.804 nan 8.190 nan 0.000 0.431 211 A N 3.158 126.021 122.820 0.071 0.000 2.608 211 A HA 0.928 5.248 4.320 -0.000 0.000 0.292 211 A C -1.181 176.432 177.584 0.048 0.000 1.066 211 A CA -0.334 51.672 52.037 -0.052 0.000 0.676 211 A CB 1.971 20.865 19.000 -0.177 0.000 1.277 211 A HN 1.633 nan 8.150 nan 0.000 0.413 212 V N -1.547 118.310 119.914 -0.095 0.000 3.040 212 V HA 0.800 4.920 4.120 -0.000 0.000 0.312 212 V C -0.744 175.384 176.094 0.057 0.000 1.115 212 V CA -0.867 61.465 62.300 0.053 0.000 0.998 212 V CB 1.854 33.741 31.823 0.106 0.000 1.042 212 V HN 0.815 nan 8.190 nan 0.000 0.433 213 L N 2.283 123.605 121.223 0.166 0.000 2.335 213 L HA 0.468 4.808 4.340 -0.000 0.000 0.268 213 L C -0.665 176.268 176.870 0.105 0.000 1.037 213 L CA -0.159 54.799 54.840 0.196 0.000 0.895 213 L CB 0.951 43.152 42.059 0.237 0.000 1.266 213 L HN 0.819 nan 8.230 nan 0.000 0.439 214 D N 2.413 122.867 120.400 0.091 0.000 2.365 214 D HA 0.231 4.871 4.640 -0.000 0.000 0.237 214 D C 0.972 177.303 176.300 0.052 0.000 1.190 214 D CA -0.127 53.911 54.000 0.064 0.000 0.867 214 D CB 1.924 42.768 40.800 0.073 0.000 1.050 214 D HN 0.520 nan 8.370 nan 0.000 0.491 215 A N 4.372 127.197 122.820 0.007 0.000 2.172 215 A HA -0.159 4.161 4.320 -0.000 0.000 0.216 215 A C 1.829 179.482 177.584 0.115 0.000 1.154 215 A CA 0.730 52.785 52.037 0.031 0.000 0.701 215 A CB -0.423 18.557 19.000 -0.032 0.000 0.789 215 A HN 0.742 nan 8.150 nan 0.000 0.465 216 N N -0.562 118.209 118.700 0.118 0.000 2.412 216 N HA 0.005 4.745 4.740 -0.000 0.000 0.184 216 N C 0.160 175.802 175.510 0.221 0.000 1.101 216 N CA -0.131 53.048 53.050 0.215 0.000 0.881 216 N CB 0.110 38.679 38.487 0.136 0.000 0.969 216 N HN 0.438 nan 8.380 nan 0.000 0.459 217 R N 0.900 121.464 120.500 0.108 0.000 2.441 217 R HA 0.140 4.480 4.340 -0.000 0.000 0.284 217 R C -1.563 174.661 176.300 -0.127 0.000 1.070 217 R CA -1.553 54.540 56.100 -0.012 0.000 1.047 217 R CB 0.796 31.104 30.300 0.012 0.000 1.016 217 R HN 0.051 nan 8.270 nan 0.000 0.477 218 P HA -0.202 nan 4.420 nan 0.000 0.213 218 P C 0.730 177.956 177.300 -0.122 0.000 1.170 218 P CA 1.584 64.419 63.100 -0.442 0.000 0.902 218 P CB 0.266 31.758 31.700 -0.347 0.000 0.789 219 R N -2.111 118.356 120.500 -0.055 0.000 2.502 219 R HA 0.224 4.563 4.340 -0.000 0.000 0.174 219 R C 0.321 176.629 176.300 0.014 0.000 1.201 219 R CA -0.153 55.951 56.100 0.007 0.000 1.151 219 R CB 0.403 30.699 30.300 -0.006 0.000 1.202 219 R HN -0.121 nan 8.270 nan 0.000 0.509 220 R N 1.276 121.779 120.500 0.006 0.000 2.309 220 R HA 0.180 4.520 4.340 -0.000 0.000 0.331 220 R C 0.529 176.879 176.300 0.082 0.000 1.116 220 R CA 0.158 56.281 56.100 0.039 0.000 0.970 220 R CB 1.235 31.558 30.300 0.038 0.000 1.024 220 R HN 0.374 nan 8.270 nan 0.000 0.472 221 A N 4.358 127.245 122.820 0.111 0.000 2.014 221 A HA -0.105 4.215 4.320 -0.000 0.000 0.218 221 A C 0.602 178.300 177.584 0.189 0.000 1.163 221 A CA 0.389 52.504 52.037 0.131 0.000 0.652 221 A CB -0.073 19.002 19.000 0.125 0.000 0.808 221 A HN 0.632 nan 8.150 nan 0.000 0.449 222 F N 0.957 120.966 119.950 0.098 0.000 2.543 222 F HA 0.422 4.949 4.527 0.001 0.000 0.375 222 F C 0.631 176.492 175.800 0.102 0.000 1.075 222 F CA 0.059 58.136 58.000 0.128 0.000 1.225 222 F CB 0.283 39.359 39.000 0.127 0.000 1.099 222 F HN 0.161 nan 8.300 nan 0.000 0.561 223 R N 6.278 126.519 120.500 -0.432 0.000 2.533 223 R HA 0.382 4.722 4.340 -0.000 0.000 0.288 223 R C -1.097 174.950 176.300 -0.421 0.000 1.039 223 R CA -0.814 55.129 56.100 -0.262 0.000 0.909 223 R CB 1.142 31.389 30.300 -0.088 0.000 1.195 223 R HN 0.724 nan 8.270 nan 0.000 0.438 224 R N 4.172 124.524 120.500 -0.247 0.000 2.357 224 R HA 0.351 4.691 4.340 -0.000 0.000 0.296 224 R C -0.245 176.015 176.300 -0.067 0.000 1.052 224 R CA -0.269 55.743 56.100 -0.147 0.000 0.988 224 R CB 0.967 31.271 30.300 0.007 0.000 1.025 224 R HN 0.485 nan 8.270 nan 0.000 0.469 225 I N 2.272 122.812 120.570 -0.051 0.000 2.337 225 I HA 0.128 4.298 4.170 -0.000 0.000 0.285 225 I C 0.504 176.618 176.117 -0.005 0.000 1.041 225 I CA -0.084 61.200 61.300 -0.027 0.000 1.199 225 I CB 1.541 39.520 38.000 -0.035 0.000 1.370 225 I HN 0.507 nan 8.210 nan 0.000 0.470 226 T N 3.509 118.065 114.554 0.003 0.000 2.938 226 T HA 0.619 4.969 4.350 -0.000 0.000 0.285 226 T C 1.166 175.871 174.700 0.008 0.000 1.028 226 T CA 0.532 62.640 62.100 0.013 0.000 1.005 226 T CB 1.447 70.329 68.868 0.023 0.000 1.157 226 T HN 0.819 nan 8.240 nan 0.000 0.550 227 G N 1.998 110.805 108.800 0.011 0.000 2.738 227 G HA2 -0.404 3.556 3.960 -0.000 0.000 0.391 227 G HA3 -0.404 3.556 3.960 -0.000 0.000 0.391 227 G C 1.601 176.503 174.900 0.003 0.000 1.049 227 G CA 2.628 47.733 45.100 0.008 0.000 0.855 227 G HN 1.589 nan 8.290 nan 0.000 0.757 228 S N 0.487 116.189 115.700 0.003 0.000 2.382 228 S HA 0.129 4.599 4.470 -0.000 0.000 0.228 228 S C 2.657 177.257 174.600 -0.001 0.000 1.027 228 S CA 2.308 60.508 58.200 0.001 0.000 0.991 228 S CB -0.682 62.519 63.200 0.002 0.000 0.823 228 S HN 1.753 nan 8.310 nan 0.000 0.469 229 A N 1.851 124.671 122.820 -0.001 0.000 1.873 229 A HA 0.125 4.445 4.320 -0.000 0.000 0.215 229 A C 2.231 179.810 177.584 -0.009 0.000 1.186 229 A CA 1.471 53.506 52.037 -0.004 0.000 0.616 229 A CB -0.886 18.112 19.000 -0.003 0.000 0.823 229 A HN 0.490 nan 8.150 nan 0.000 0.442 230 L N -0.580 120.638 121.223 -0.007 0.000 2.046 230 L HA -0.156 4.184 4.340 -0.000 0.000 0.208 230 L C 2.425 179.288 176.870 -0.011 0.000 1.077 230 L CA 2.605 57.438 54.840 -0.011 0.000 0.747 230 L CB -0.799 41.258 42.059 -0.004 0.000 0.896 230 L HN 0.445 nan 8.230 nan 0.000 0.432 231 Q N -0.359 119.437 119.800 -0.007 0.000 2.084 231 Q HA -0.097 4.243 4.340 -0.000 0.000 0.202 231 Q C 2.192 178.187 176.000 -0.009 0.000 0.978 231 Q CA 1.992 57.791 55.803 -0.007 0.000 0.844 231 Q CB -0.461 28.275 28.738 -0.004 0.000 0.898 231 Q HN 0.605 nan 8.270 nan 0.000 0.426 232 A N -0.093 122.722 122.820 -0.009 0.000 1.933 232 A HA -0.146 4.174 4.320 -0.000 0.000 0.218 232 A C 2.087 179.663 177.584 -0.014 0.000 1.175 232 A CA 1.270 53.301 52.037 -0.009 0.000 0.628 232 A CB -0.743 18.252 19.000 -0.007 0.000 0.814 232 A HN 0.449 nan 8.150 nan 0.000 0.444 233 L N -0.700 120.512 121.223 -0.018 0.000 2.083 233 L HA -0.119 4.221 4.340 -0.000 0.000 0.209 233 L C 0.649 177.503 176.870 -0.028 0.000 1.083 233 L CA 0.303 55.127 54.840 -0.027 0.000 0.752 233 L CB -0.580 41.458 42.059 -0.035 0.000 0.899 233 L HN 0.348 nan 8.230 nan 0.000 0.433 234 L N 0.000 121.209 121.223 -0.023 0.000 2.949 234 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 234 L CA 0.000 54.827 54.840 -0.022 0.000 0.813 234 L CB 0.000 42.048 42.059 -0.019 0.000 0.961 234 L HN 0.000 nan 8.230 nan 0.000 0.502