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 4fab_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVKLDETGGG LVQPGRPMKL ScVASGFTFS DYWMNWVRQS PEKGLEWVAQ DATA SEQUENCE IRNKPYNYET YYSDSVKGRF TISRDDSKSS VYLQMNNLRV EDMGIYYcTG DATA SEQUENCE SYYGMDYWGQ GTSVTVSSAK TTAPSVYPLA PVCGDTTGSS VTLGcLVKGY DATA SEQUENCE FPEPVTLTWN SGSLSSGVHT FPAVLQSDLY TLSSSVTVTS STWPSQSITc DATA SEQUENCE NVAHPASSTK VDKKIE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.675 176.600 0.125 0.000 1.382 1 E CA 0.000 56.458 56.400 0.097 0.000 0.976 1 E CB 0.000 29.748 29.700 0.080 0.000 0.812 2 V N 2.515 122.511 119.914 0.138 0.000 2.966 2 V HA 0.524 4.656 4.120 0.021 0.000 0.288 2 V C -1.304 174.892 176.094 0.169 0.000 1.380 2 V CA -1.157 61.251 62.300 0.180 0.000 0.966 2 V CB 2.164 34.081 31.823 0.157 0.000 1.115 2 V HN 0.577 nan 8.190 nan 0.000 0.436 3 K N 3.655 124.185 120.400 0.216 0.000 2.468 3 K HA 0.918 5.251 4.320 0.021 0.000 0.252 3 K C -1.966 174.763 176.600 0.215 0.000 0.932 3 K CA -0.880 55.507 56.287 0.167 0.000 0.794 3 K CB 2.688 35.256 32.500 0.113 0.000 1.241 3 K HN 0.329 nan 8.250 nan 0.000 0.428 4 L N 2.005 123.319 121.223 0.153 0.000 2.341 4 L HA 0.448 4.801 4.340 0.021 0.000 0.278 4 L C -1.068 175.850 176.870 0.079 0.000 1.005 4 L CA -0.084 54.830 54.840 0.123 0.000 0.818 4 L CB 1.703 43.808 42.059 0.076 0.000 1.259 4 L HN 0.798 nan 8.230 nan 0.000 0.418 5 D N 2.710 123.152 120.400 0.069 0.000 2.686 5 D HA 0.214 4.866 4.640 0.021 0.000 0.249 5 D C -1.103 175.249 176.300 0.087 0.000 1.260 5 D CA -0.423 53.620 54.000 0.073 0.000 0.910 5 D CB 1.776 42.619 40.800 0.072 0.000 1.323 5 D HN 0.425 nan 8.370 nan 0.000 0.561 6 E N 2.747 123.016 120.200 0.115 0.000 2.044 6 E HA 0.269 4.631 4.350 0.021 0.000 0.282 6 E C -0.286 176.424 176.600 0.183 0.000 1.031 6 E CA -0.620 55.910 56.400 0.217 0.000 0.824 6 E CB 0.322 30.190 29.700 0.281 0.000 1.076 6 E HN 0.292 nan 8.360 nan 0.000 0.395 7 T N -0.694 113.976 114.554 0.193 0.000 2.771 7 T HA 0.583 4.946 4.350 0.021 0.000 0.281 7 T C 0.653 175.440 174.700 0.146 0.000 0.982 7 T CA -0.557 61.628 62.100 0.142 0.000 0.978 7 T CB 1.376 70.311 68.868 0.112 0.000 0.930 7 T HN 0.687 nan 8.240 nan 0.000 0.447 8 G N 2.002 110.866 108.800 0.106 0.000 2.434 8 G HA2 0.221 4.194 3.960 0.021 0.000 0.224 8 G HA3 0.221 4.194 3.960 0.021 0.000 0.224 8 G C 0.202 175.138 174.900 0.061 0.000 0.807 8 G CA -0.341 44.806 45.100 0.077 0.000 1.113 8 G HN 1.204 nan 8.290 nan 0.000 0.327 9 G N 0.278 109.118 108.800 0.066 0.000 3.175 9 G HA2 1.183 5.155 3.960 0.021 0.000 0.255 9 G HA3 1.183 5.155 3.960 0.021 0.000 0.255 9 G C 0.525 175.456 174.900 0.052 0.000 1.352 9 G CA 0.373 45.507 45.100 0.057 0.000 1.037 9 G HN 2.133 nan 8.290 nan 0.000 0.556 10 G N -1.731 107.106 108.800 0.062 0.000 2.534 10 G HA2 0.361 4.333 3.960 0.021 0.000 0.142 10 G HA3 0.361 4.333 3.960 0.021 0.000 0.142 10 G C -1.580 173.372 174.900 0.087 0.000 1.178 10 G CA -0.649 44.490 45.100 0.066 0.000 1.037 10 G HN 0.747 nan 8.290 nan 0.000 0.474 11 L N 0.324 121.604 121.223 0.096 0.000 2.375 11 L HA 0.813 5.165 4.340 0.021 0.000 0.271 11 L C 0.146 177.071 176.870 0.092 0.000 1.107 11 L CA -0.241 54.680 54.840 0.135 0.000 0.806 11 L CB 1.519 43.690 42.059 0.187 0.000 1.146 11 L HN 0.573 nan 8.230 nan 0.000 0.447 12 V N 1.986 121.956 119.914 0.093 0.000 3.108 12 V HA 0.276 4.408 4.120 0.021 0.000 0.287 12 V C -1.260 174.863 176.094 0.048 0.000 1.436 12 V CA -0.939 61.390 62.300 0.050 0.000 1.001 12 V CB 2.396 34.231 31.823 0.019 0.000 1.141 12 V HN 0.806 nan 8.190 nan 0.000 0.443 13 Q N 3.349 123.162 119.800 0.020 0.000 2.235 13 Q HA 0.617 4.969 4.340 0.021 0.000 0.256 13 Q C -2.812 173.192 176.000 0.007 0.000 0.951 13 Q CA -2.039 53.770 55.803 0.011 0.000 0.890 13 Q CB 1.717 30.451 28.738 -0.007 0.000 1.279 13 Q HN 0.406 nan 8.270 nan 0.000 0.444 14 P HA -0.109 nan 4.420 nan 0.000 0.266 14 P C 0.332 177.633 177.300 0.002 0.000 1.162 14 P CA 2.045 65.153 63.100 0.012 0.000 0.758 14 P CB 0.220 31.925 31.700 0.008 0.000 0.774 15 G N 2.137 110.937 108.800 0.002 0.000 2.169 15 G HA2 -0.097 3.875 3.960 0.021 0.000 0.173 15 G HA3 -0.097 3.875 3.960 0.021 0.000 0.173 15 G C 0.094 174.978 174.900 -0.028 0.000 2.429 15 G CA 0.091 45.184 45.100 -0.013 0.000 1.467 15 G HN 0.619 nan 8.290 nan 0.000 0.454 16 R N 1.505 121.979 120.500 -0.043 0.000 2.481 16 R HA 0.440 4.792 4.340 0.021 0.000 0.396 16 R C -2.866 173.376 176.300 -0.095 0.000 0.950 16 R CA -0.165 55.895 56.100 -0.066 0.000 1.095 16 R CB 1.019 31.285 30.300 -0.055 0.000 1.472 16 R HN 0.610 nan 8.270 nan 0.000 0.628 17 P HA 0.224 nan 4.420 nan 0.000 0.328 17 P C -1.146 176.029 177.300 -0.209 0.000 0.771 17 P CA -0.441 62.570 63.100 -0.147 0.000 0.562 17 P CB 0.735 32.377 31.700 -0.096 0.000 1.289 18 M N -0.178 119.319 119.600 -0.172 0.000 4.046 18 M HA -0.202 4.290 4.480 0.021 0.000 0.157 18 M C -0.292 175.851 176.300 -0.263 0.000 1.532 18 M CA 1.041 56.234 55.300 -0.180 0.000 1.097 18 M CB -0.326 32.189 32.600 -0.142 0.000 1.346 18 M HN 0.385 nan 8.290 nan 0.000 0.191 19 K N 4.379 124.649 120.400 -0.216 0.000 2.274 19 K HA 0.775 5.107 4.320 0.021 0.000 0.262 19 K C -1.598 174.903 176.600 -0.164 0.000 0.961 19 K CA -0.986 55.167 56.287 -0.224 0.000 0.833 19 K CB 1.605 33.993 32.500 -0.187 0.000 1.102 19 K HN 0.489 nan 8.250 nan 0.000 0.436 20 L N 2.282 123.380 121.223 -0.208 0.000 2.329 20 L HA 0.401 4.753 4.340 0.021 0.000 0.279 20 L C -0.569 176.294 176.870 -0.011 0.000 1.014 20 L CA -0.299 54.425 54.840 -0.192 0.000 0.814 20 L CB 2.231 44.009 42.059 -0.469 0.000 1.257 20 L HN 0.868 nan 8.230 nan 0.000 0.424 21 S N 2.841 118.637 115.700 0.160 0.000 2.601 21 S HA 0.437 4.919 4.470 0.021 0.000 0.312 21 S C -0.674 174.034 174.600 0.179 0.000 1.107 21 S CA -0.574 57.755 58.200 0.216 0.000 1.129 21 S CB 0.606 64.053 63.200 0.411 0.000 0.982 21 S HN 0.718 nan 8.310 nan 0.000 0.469 22 c N 4.943 123.680 118.600 0.227 0.000 2.365 22 c HA 0.907 5.489 4.570 0.021 0.000 0.349 22 c C -0.613 173.444 174.090 -0.056 0.000 1.191 22 c CA -0.085 56.372 56.329 0.213 0.000 2.114 22 c CB 0.586 43.132 42.510 0.061 0.000 2.367 22 c HN 0.729 nan 8.230 nan 0.000 0.530 23 V N 4.226 124.144 119.914 0.007 0.000 2.612 23 V HA 0.663 4.796 4.120 0.021 0.000 0.301 23 V C -0.037 176.116 176.094 0.099 0.000 1.059 23 V CA -0.268 62.024 62.300 -0.013 0.000 0.886 23 V CB 1.458 33.267 31.823 -0.022 0.000 1.007 23 V HN 1.141 nan 8.190 nan 0.000 0.426 24 A N 3.274 126.208 122.820 0.190 0.000 2.508 24 A HA 0.714 5.046 4.320 0.021 0.000 0.336 24 A C 0.122 177.715 177.584 0.014 0.000 1.360 24 A CA -0.394 51.801 52.037 0.265 0.000 0.841 24 A CB 0.460 19.786 19.000 0.543 0.000 1.136 24 A HN 0.738 nan 8.150 nan 0.000 0.489 25 S N 1.145 116.878 115.700 0.056 0.000 2.404 25 S HA 0.624 5.107 4.470 0.021 0.000 0.309 25 S C 0.759 175.397 174.600 0.063 0.000 1.076 25 S CA 0.075 58.268 58.200 -0.012 0.000 1.095 25 S CB 0.853 64.061 63.200 0.014 0.000 0.972 25 S HN 1.840 nan 8.310 nan 0.000 0.484 26 G N 2.129 110.932 108.800 0.006 0.000 2.332 26 G HA2 0.113 4.085 3.960 0.021 0.000 0.216 26 G HA3 0.113 4.085 3.960 0.021 0.000 0.216 26 G C -0.427 174.632 174.900 0.265 0.000 1.041 26 G CA -0.291 44.894 45.100 0.141 0.000 0.836 26 G HN 0.923 nan 8.290 nan 0.000 0.530 27 F N -2.361 117.494 119.950 -0.160 0.000 2.807 27 F HA 0.657 5.196 4.527 0.020 0.000 0.316 27 F C 0.278 175.897 175.800 -0.302 0.000 1.162 27 F CA -0.748 57.063 58.000 -0.316 0.000 0.910 27 F CB 0.652 39.293 39.000 -0.598 0.000 1.314 27 F HN 0.334 nan 8.300 nan 0.000 0.454 28 T N 0.451 114.859 114.554 -0.243 0.000 4.280 28 T HA 0.079 4.441 4.350 0.021 0.000 0.245 28 T C 0.941 175.482 174.700 -0.265 0.000 1.100 28 T CA 0.038 62.027 62.100 -0.184 0.000 1.137 28 T CB -1.306 67.546 68.868 -0.028 0.000 1.296 28 T HN 0.627 nan 8.240 nan 0.000 0.998 29 F N 2.857 122.426 119.950 -0.634 0.000 2.080 29 F HA -0.376 4.162 4.527 0.019 0.000 0.289 29 F C 2.633 178.375 175.800 -0.097 0.000 1.101 29 F CA 2.737 60.421 58.000 -0.526 0.000 1.267 29 F CB -1.143 37.633 39.000 -0.374 0.000 0.943 29 F HN 0.652 nan 8.300 nan 0.000 0.508 30 S N 0.134 115.952 115.700 0.196 0.000 2.402 30 S HA -0.384 4.098 4.470 0.021 0.000 0.281 30 S C 1.718 176.440 174.600 0.202 0.000 1.097 30 S CA 2.347 60.673 58.200 0.210 0.000 1.368 30 S CB -1.067 62.210 63.200 0.129 0.000 1.255 30 S HN 0.612 nan 8.310 nan 0.000 0.450 31 D N -0.355 120.145 120.400 0.167 0.000 2.371 31 D HA 0.083 4.735 4.640 0.021 0.000 0.234 31 D C 0.145 176.619 176.300 0.289 0.000 1.049 31 D CA 0.386 54.504 54.000 0.197 0.000 0.907 31 D CB -0.057 40.828 40.800 0.143 0.000 0.891 31 D HN 0.407 nan 8.370 nan 0.000 0.531 32 Y N -0.664 119.668 120.300 0.053 0.000 2.534 32 Y HA 0.315 4.876 4.550 0.019 0.000 0.338 32 Y C 0.041 176.083 175.900 0.237 0.000 1.279 32 Y CA -1.097 57.054 58.100 0.086 0.000 1.436 32 Y CB 0.878 39.348 38.460 0.016 0.000 1.573 32 Y HN -0.090 nan 8.280 nan 0.000 0.567 33 W N 2.619 123.923 121.300 0.006 0.000 2.543 33 W HA 0.434 5.105 4.660 0.019 0.000 0.318 33 W C -1.469 175.052 176.519 0.004 0.000 1.002 33 W CA -0.785 56.542 57.345 -0.029 0.000 1.302 33 W CB 1.652 31.037 29.460 -0.126 0.000 1.299 33 W HN 0.384 nan 8.180 nan 0.000 0.424 34 M N 4.769 124.465 119.600 0.159 0.000 2.578 34 M HA 0.400 4.893 4.480 0.021 0.000 0.321 34 M C -0.421 175.950 176.300 0.117 0.000 1.182 34 M CA 0.094 55.459 55.300 0.108 0.000 0.965 34 M CB 1.971 34.639 32.600 0.112 0.000 1.694 34 M HN 0.455 nan 8.290 nan 0.000 0.461 35 N N 0.038 118.743 118.700 0.009 0.000 3.227 35 N HA 0.506 5.258 4.740 0.021 0.000 0.241 35 N C -2.193 173.169 175.510 -0.247 0.000 1.480 35 N CA -1.059 52.016 53.050 0.041 0.000 0.886 35 N CB 1.155 39.754 38.487 0.186 0.000 1.406 35 N HN 0.483 nan 8.380 nan 0.000 0.514 36 W N 0.847 122.114 121.300 -0.055 0.000 2.715 36 W HA 0.622 5.293 4.660 0.017 0.000 0.331 36 W C -1.078 175.406 176.519 -0.058 0.000 1.031 36 W CA -0.519 56.814 57.345 -0.020 0.000 1.237 36 W CB 1.822 31.322 29.460 0.066 0.000 1.378 36 W HN 0.264 nan 8.180 nan 0.000 0.454 37 V N 4.021 124.007 119.914 0.119 0.000 2.823 37 V HA 0.702 4.835 4.120 0.021 0.000 0.312 37 V C -0.374 175.825 176.094 0.174 0.000 1.072 37 V CA -1.365 61.010 62.300 0.126 0.000 0.937 37 V CB 1.991 33.824 31.823 0.017 0.000 1.013 37 V HN 0.535 nan 8.190 nan 0.000 0.430 38 R N 2.290 122.846 120.500 0.095 0.000 2.888 38 R HA 0.814 5.166 4.340 0.021 0.000 0.266 38 R C -0.896 175.417 176.300 0.021 0.000 1.020 38 R CA -0.885 55.120 56.100 -0.158 0.000 0.963 38 R CB 1.432 31.265 30.300 -0.778 0.000 1.197 38 R HN 0.650 nan 8.270 nan 0.000 0.481 39 Q N 1.732 121.503 119.800 -0.047 0.000 3.258 39 Q HA 0.229 4.582 4.340 0.021 0.000 0.214 39 Q C -1.390 174.603 176.000 -0.011 0.000 0.873 39 Q CA -0.339 55.497 55.803 0.055 0.000 0.752 39 Q CB 1.575 30.425 28.738 0.187 0.000 1.396 39 Q HN 0.719 nan 8.270 nan 0.000 0.463 40 S N 4.409 120.075 115.700 -0.057 0.000 2.550 40 S HA 0.019 4.501 4.470 0.021 0.000 0.285 40 S C -1.602 173.013 174.600 0.026 0.000 1.326 40 S CA -0.218 57.966 58.200 -0.027 0.000 1.037 40 S CB 0.321 63.522 63.200 0.002 0.000 0.838 40 S HN 0.525 nan 8.310 nan 0.000 0.519 41 P HA -0.241 nan 4.420 nan 0.000 0.217 41 P C 0.642 177.981 177.300 0.066 0.000 0.937 41 P CA 1.461 64.599 63.100 0.064 0.000 1.028 41 P CB 0.006 31.752 31.700 0.077 0.000 0.735 42 E N 0.154 120.393 120.200 0.065 0.000 2.330 42 E HA 0.072 4.435 4.350 0.021 0.000 0.210 42 E C 0.342 176.974 176.600 0.053 0.000 1.256 42 E CA 0.601 57.038 56.400 0.061 0.000 1.346 42 E CB -0.340 29.398 29.700 0.062 0.000 1.308 42 E HN 0.434 nan 8.360 nan 0.000 0.441 43 K N -0.226 120.205 120.400 0.052 0.000 2.482 43 K HA 0.552 4.885 4.320 0.021 0.000 0.257 43 K C 0.045 176.683 176.600 0.063 0.000 0.969 43 K CA -0.755 55.561 56.287 0.049 0.000 0.842 43 K CB 2.373 34.892 32.500 0.031 0.000 1.359 43 K HN 0.086 nan 8.250 nan 0.000 0.441 44 G N 0.719 109.560 108.800 0.068 0.000 2.601 44 G HA2 0.510 4.482 3.960 0.021 0.000 0.317 44 G HA3 0.510 4.482 3.960 0.021 0.000 0.317 44 G C -0.588 174.382 174.900 0.116 0.000 1.246 44 G CA -0.843 44.307 45.100 0.084 0.000 1.012 44 G HN 0.356 nan 8.290 nan 0.000 0.494 45 L N 0.275 121.587 121.223 0.148 0.000 2.416 45 L HA 0.377 4.729 4.340 0.021 0.000 0.272 45 L C 0.459 177.446 176.870 0.196 0.000 1.161 45 L CA 0.066 55.044 54.840 0.230 0.000 0.845 45 L CB 1.171 43.414 42.059 0.306 0.000 1.119 45 L HN 0.687 nan 8.230 nan 0.000 0.464 46 E N 2.466 122.789 120.200 0.205 0.000 2.392 46 E HA 0.314 4.677 4.350 0.021 0.000 0.269 46 E C -1.908 174.869 176.600 0.295 0.000 0.924 46 E CA -0.862 55.663 56.400 0.207 0.000 0.784 46 E CB 2.002 31.785 29.700 0.138 0.000 1.292 46 E HN 0.454 nan 8.360 nan 0.000 0.447 47 W N 4.265 125.628 121.300 0.104 0.000 2.587 47 W HA 0.490 5.161 4.660 0.018 0.000 0.324 47 W C -1.016 175.579 176.519 0.127 0.000 1.040 47 W CA -0.492 56.922 57.345 0.115 0.000 1.222 47 W CB 1.555 31.081 29.460 0.110 0.000 1.381 47 W HN 0.365 nan 8.180 nan 0.000 0.483 48 V N 4.162 123.850 119.914 -0.377 0.000 2.635 48 V HA 0.519 4.651 4.120 0.021 0.000 0.233 48 V C 0.532 176.231 176.094 -0.657 0.000 1.097 48 V CA 0.911 62.972 62.300 -0.397 0.000 1.134 48 V CB -0.087 31.688 31.823 -0.081 0.000 0.841 48 V HN 0.646 nan 8.190 nan 0.000 0.496 49 A N -0.137 122.342 122.820 -0.567 0.000 2.435 49 A HA 0.790 5.122 4.320 0.021 0.000 0.304 49 A C -1.013 176.357 177.584 -0.356 0.000 1.064 49 A CA -0.363 51.374 52.037 -0.501 0.000 0.727 49 A CB 1.976 20.839 19.000 -0.227 0.000 1.284 49 A HN 0.296 nan 8.150 nan 0.000 0.415 50 Q N 1.040 120.677 119.800 -0.271 0.000 2.340 50 Q HA 0.677 5.030 4.340 0.021 0.000 0.276 50 Q C -2.003 173.963 176.000 -0.057 0.000 1.048 50 Q CA -0.485 55.334 55.803 0.026 0.000 0.832 50 Q CB 2.001 30.959 28.738 0.366 0.000 1.373 50 Q HN 0.756 nan 8.270 nan 0.000 0.409 51 I N 0.760 121.314 120.570 -0.027 0.000 2.828 51 I HA 0.572 4.755 4.170 0.021 0.000 0.302 51 I C 0.036 176.062 176.117 -0.153 0.000 1.101 51 I CA -0.918 60.357 61.300 -0.042 0.000 1.031 51 I CB 2.320 40.364 38.000 0.074 0.000 1.231 51 I HN 0.554 nan 8.210 nan 0.000 0.427 52 R N 1.830 122.175 120.500 -0.258 0.000 2.647 52 R HA 0.532 4.885 4.340 0.021 0.000 0.124 52 R C -0.415 175.793 176.300 -0.153 0.000 1.294 52 R CA -0.658 55.120 56.100 -0.537 0.000 1.060 52 R CB 0.278 29.904 30.300 -1.125 0.000 1.282 52 R HN 0.846 nan 8.270 nan 0.000 0.430 53 N N -0.466 118.102 118.700 -0.221 0.000 3.479 53 N HA 0.132 4.885 4.740 0.021 0.000 0.336 53 N C 0.121 175.197 175.510 -0.723 0.000 1.623 53 N CA -0.631 52.276 53.050 -0.239 0.000 0.759 53 N CB 0.363 38.887 38.487 0.063 0.000 2.016 53 N HN 0.162 nan 8.380 nan 0.000 0.637 54 K N -0.239 119.754 120.400 -0.678 0.000 2.015 54 K HA -0.103 4.230 4.320 0.021 0.000 0.216 54 K C -0.983 175.419 176.600 -0.330 0.000 1.052 54 K CA 2.162 58.072 56.287 -0.629 0.000 0.937 54 K CB -1.282 31.137 32.500 -0.135 0.000 0.719 54 K HN 0.392 nan 8.250 nan 0.000 0.446 55 P HA -0.158 nan 4.420 nan 0.000 0.220 55 P C 0.543 177.784 177.300 -0.098 0.000 1.144 55 P CA 1.331 64.428 63.100 -0.004 0.000 0.800 55 P CB 0.024 31.815 31.700 0.152 0.000 0.772 56 Y N -1.507 118.693 120.300 -0.166 0.000 2.481 56 Y HA 0.157 4.720 4.550 0.021 0.000 0.247 56 Y C 0.618 176.412 175.900 -0.177 0.000 1.151 56 Y CA -0.102 57.897 58.100 -0.167 0.000 1.238 56 Y CB -0.010 38.253 38.460 -0.328 0.000 1.179 56 Y HN -0.104 nan 8.280 nan 0.000 0.524 57 N N -1.047 117.529 118.700 -0.207 0.000 2.878 57 N HA -0.303 4.449 4.740 0.021 0.000 0.247 57 N C -0.786 174.797 175.510 0.122 0.000 1.021 57 N CA 1.522 54.526 53.050 -0.076 0.000 0.873 57 N CB -2.184 36.316 38.487 0.021 0.000 1.128 57 N HN 0.595 nan 8.380 nan 0.000 0.571 58 Y N -1.464 118.860 120.300 0.041 0.000 3.661 58 Y HA -0.227 4.335 4.550 0.020 0.000 0.224 58 Y C 0.617 176.523 175.900 0.009 0.000 1.342 58 Y CA 0.692 58.805 58.100 0.022 0.000 1.723 58 Y CB -2.484 36.005 38.460 0.049 0.000 1.546 58 Y HN 0.192 nan 8.280 nan 0.000 0.631 59 E N 0.605 120.844 120.200 0.065 0.000 2.458 59 E HA 0.240 4.603 4.350 0.021 0.000 0.264 59 E C 0.813 177.456 176.600 0.071 0.000 1.097 59 E CA 1.057 57.512 56.400 0.092 0.000 0.973 59 E CB 0.454 30.223 29.700 0.115 0.000 0.963 59 E HN 0.330 nan 8.360 nan 0.000 0.451 60 T N 0.939 115.564 114.554 0.118 0.000 2.937 60 T HA 0.425 4.787 4.350 0.021 0.000 0.297 60 T C -1.599 173.213 174.700 0.185 0.000 0.991 60 T CA -0.774 61.380 62.100 0.091 0.000 0.990 60 T CB 0.463 69.391 68.868 0.099 0.000 0.991 60 T HN 0.425 nan 8.240 nan 0.000 0.440 61 Y N 3.637 123.935 120.300 -0.004 0.000 2.524 61 Y HA 0.731 5.293 4.550 0.020 0.000 0.344 61 Y C -2.090 173.708 175.900 -0.171 0.000 1.012 61 Y CA -1.781 56.376 58.100 0.095 0.000 1.068 61 Y CB 1.884 40.465 38.460 0.201 0.000 1.249 61 Y HN 0.791 nan 8.280 nan 0.000 0.468 62 Y N 2.652 122.628 120.300 -0.540 0.000 2.373 62 Y HA 0.375 4.937 4.550 0.020 0.000 0.336 62 Y C 0.066 175.543 175.900 -0.704 0.000 0.979 62 Y CA -0.966 56.847 58.100 -0.480 0.000 1.080 62 Y CB 2.006 40.249 38.460 -0.363 0.000 1.190 62 Y HN 0.694 nan 8.280 nan 0.000 0.446 63 S N 0.673 116.409 115.700 0.059 0.000 2.573 63 S HA 0.023 4.506 4.470 0.021 0.000 0.277 63 S C 0.473 175.162 174.600 0.149 0.000 1.346 63 S CA -0.342 58.072 58.200 0.357 0.000 1.034 63 S CB 0.841 64.166 63.200 0.207 0.000 0.879 63 S HN 0.669 nan 8.310 nan 0.000 0.528 64 D N 2.555 123.099 120.400 0.240 0.000 2.242 64 D HA -0.242 4.410 4.640 0.021 0.000 0.193 64 D C 2.345 178.692 176.300 0.078 0.000 1.005 64 D CA 2.371 56.453 54.000 0.137 0.000 0.856 64 D CB -1.390 39.505 40.800 0.160 0.000 1.001 64 D HN 0.788 nan 8.370 nan 0.000 0.452 65 S N -0.350 115.401 115.700 0.084 0.000 2.509 65 S HA -0.315 4.167 4.470 0.021 0.000 0.285 65 S C 1.828 176.426 174.600 -0.004 0.000 1.185 65 S CA 2.921 61.142 58.200 0.036 0.000 1.152 65 S CB -1.121 62.096 63.200 0.028 0.000 1.088 65 S HN 0.454 nan 8.310 nan 0.000 0.446 66 V N -4.421 115.479 119.914 -0.025 0.000 3.372 66 V HA 0.488 4.620 4.120 0.021 0.000 0.304 66 V C 0.956 177.080 176.094 0.051 0.000 1.530 66 V CA -0.143 62.160 62.300 0.005 0.000 1.080 66 V CB -0.115 31.595 31.823 -0.188 0.000 0.929 66 V HN 0.133 nan 8.190 nan 0.000 0.455 67 K N 2.926 123.326 120.400 -0.000 0.000 2.605 67 K HA -0.248 4.084 4.320 0.021 0.000 0.123 67 K C 1.895 178.394 176.600 -0.167 0.000 0.671 67 K CA 2.696 58.931 56.287 -0.086 0.000 0.841 67 K CB -1.509 30.942 32.500 -0.083 0.000 0.260 67 K HN 0.568 nan 8.250 nan 0.000 1.065 68 G N -0.199 108.507 108.800 -0.156 0.000 2.621 68 G HA2 -0.291 3.682 3.960 0.021 0.000 0.215 68 G HA3 -0.291 3.682 3.960 0.021 0.000 0.215 68 G C 1.139 175.952 174.900 -0.145 0.000 1.127 68 G CA 1.676 46.673 45.100 -0.171 0.000 0.747 68 G HN 0.430 nan 8.290 nan 0.000 0.561 69 R N -1.554 118.899 120.500 -0.078 0.000 2.121 69 R HA 0.282 4.634 4.340 0.021 0.000 0.206 69 R C 0.379 176.637 176.300 -0.071 0.000 1.094 69 R CA -0.302 55.775 56.100 -0.038 0.000 1.055 69 R CB -0.023 30.309 30.300 0.053 0.000 0.964 69 R HN 0.246 nan 8.270 nan 0.000 0.473 70 F N 1.745 121.583 119.950 -0.188 0.000 2.382 70 F HA 0.261 4.800 4.527 0.019 0.000 0.331 70 F C 0.667 176.302 175.800 -0.275 0.000 1.121 70 F CA 0.317 58.221 58.000 -0.159 0.000 1.183 70 F CB 1.494 40.472 39.000 -0.036 0.000 1.207 70 F HN -0.052 nan 8.300 nan 0.000 0.555 71 T N 2.552 117.060 114.554 -0.076 0.000 3.041 71 T HA 0.491 4.853 4.350 0.021 0.000 0.321 71 T C -1.441 173.443 174.700 0.306 0.000 1.184 71 T CA -0.786 61.422 62.100 0.180 0.000 1.050 71 T CB 1.124 69.870 68.868 -0.203 0.000 1.159 71 T HN 0.362 nan 8.240 nan 0.000 0.469 72 I N 3.955 124.860 120.570 0.558 0.000 2.353 72 I HA 0.779 4.961 4.170 0.021 0.000 0.293 72 I C 0.102 176.342 176.117 0.205 0.000 0.992 72 I CA -0.109 61.289 61.300 0.163 0.000 1.268 72 I CB 1.068 38.939 38.000 -0.215 0.000 1.387 72 I HN 1.128 nan 8.210 nan 0.000 0.478 73 S N 7.366 123.183 115.700 0.195 0.000 2.611 73 S HA 0.881 5.363 4.470 0.021 0.000 0.268 73 S C -1.161 173.578 174.600 0.233 0.000 1.156 73 S CA -1.158 57.154 58.200 0.187 0.000 0.817 73 S CB 2.063 65.344 63.200 0.135 0.000 1.122 73 S HN 0.660 nan 8.310 nan 0.000 0.466 74 R N 0.096 120.709 120.500 0.189 0.000 2.698 74 R HA 0.785 5.137 4.340 0.021 0.000 0.275 74 R C -2.246 174.091 176.300 0.062 0.000 1.001 74 R CA -0.775 55.429 56.100 0.173 0.000 0.896 74 R CB 1.405 31.896 30.300 0.318 0.000 1.218 74 R HN 0.685 nan 8.270 nan 0.000 0.462 75 D N 1.100 121.463 120.400 -0.061 0.000 2.696 75 D HA 0.258 4.910 4.640 0.021 0.000 0.251 75 D C -0.739 175.409 176.300 -0.253 0.000 1.188 75 D CA -0.458 53.485 54.000 -0.094 0.000 0.876 75 D CB 1.673 42.459 40.800 -0.024 0.000 1.334 75 D HN 0.451 nan 8.370 nan 0.000 0.540 76 D N 1.326 121.651 120.400 -0.124 0.000 2.111 76 D HA 0.192 4.844 4.640 0.021 0.000 0.247 76 D C 1.056 177.254 176.300 -0.171 0.000 1.266 76 D CA 1.398 55.340 54.000 -0.098 0.000 0.959 76 D CB 0.102 40.930 40.800 0.046 0.000 1.258 76 D HN 0.646 nan 8.370 nan 0.000 0.534 77 S N -0.897 114.743 115.700 -0.099 0.000 4.059 77 S HA -0.361 4.121 4.470 0.021 0.000 0.624 77 S C 0.142 174.656 174.600 -0.142 0.000 2.019 77 S CA 0.956 59.098 58.200 -0.096 0.000 4.197 77 S CB -1.202 61.958 63.200 -0.068 0.000 0.215 77 S HN 0.490 nan 8.310 nan 0.000 0.609 78 K N 3.033 123.361 120.400 -0.120 0.000 2.199 78 K HA 0.313 4.646 4.320 0.021 0.000 0.226 78 K C -0.161 176.317 176.600 -0.204 0.000 1.237 78 K CA 0.498 56.712 56.287 -0.122 0.000 1.170 78 K CB -0.451 32.006 32.500 -0.072 0.000 1.418 78 K HN 0.556 nan 8.250 nan 0.000 0.255 79 S N 1.167 116.667 115.700 -0.334 0.000 2.498 79 S HA 0.073 4.555 4.470 0.021 0.000 0.281 79 S C 0.175 174.241 174.600 -0.890 0.000 1.265 79 S CA -0.869 56.866 58.200 -0.775 0.000 1.071 79 S CB 0.672 63.247 63.200 -1.042 0.000 0.894 79 S HN 0.460 nan 8.310 nan 0.000 0.491 80 S N 1.988 117.262 115.700 -0.709 0.000 2.561 80 S HA 0.622 5.104 4.470 0.021 0.000 0.303 80 S C -0.419 173.811 174.600 -0.617 0.000 1.110 80 S CA -0.840 57.013 58.200 -0.579 0.000 1.034 80 S CB 1.329 64.289 63.200 -0.400 0.000 1.010 80 S HN 0.691 nan 8.310 nan 0.000 0.482 81 V N 3.776 123.449 119.914 -0.402 0.000 2.973 81 V HA 0.785 4.918 4.120 0.021 0.000 0.314 81 V C -1.871 174.086 176.094 -0.228 0.000 1.066 81 V CA -0.504 61.806 62.300 0.016 0.000 1.021 81 V CB 1.436 33.556 31.823 0.495 0.000 1.076 81 V HN 0.935 nan 8.190 nan 0.000 0.462 82 Y N 3.901 124.355 120.300 0.256 0.000 2.482 82 Y HA 0.627 5.190 4.550 0.021 0.000 0.334 82 Y C -0.582 175.112 175.900 -0.344 0.000 1.091 82 Y CA -0.637 57.420 58.100 -0.072 0.000 1.027 82 Y CB 1.860 40.279 38.460 -0.067 0.000 1.306 82 Y HN 0.660 nan 8.280 nan 0.000 0.446 83 L N 2.610 123.447 121.223 -0.644 0.000 2.330 83 L HA 0.724 5.076 4.340 0.021 0.000 0.271 83 L C -1.266 175.336 176.870 -0.448 0.000 1.013 83 L CA -0.770 53.697 54.840 -0.622 0.000 0.816 83 L CB 1.943 43.452 42.059 -0.916 0.000 1.287 83 L HN 0.703 nan 8.230 nan 0.000 0.435 84 Q N 4.266 123.798 119.800 -0.447 0.000 2.589 84 Q HA 0.417 4.770 4.340 0.021 0.000 0.245 84 Q C -0.754 174.793 176.000 -0.754 0.000 0.931 84 Q CA 0.166 55.692 55.803 -0.462 0.000 0.730 84 Q CB 1.579 30.150 28.738 -0.279 0.000 1.315 84 Q HN 0.596 nan 8.270 nan 0.000 0.469 85 M N 0.566 119.600 119.600 -0.943 0.000 2.738 85 M HA 0.199 4.692 4.480 0.021 0.000 0.295 85 M C -0.117 175.839 176.300 -0.573 0.000 1.266 85 M CA -0.416 54.120 55.300 -1.273 0.000 0.985 85 M CB -0.328 31.482 32.600 -1.318 0.000 1.365 85 M HN 0.379 nan 8.290 nan 0.000 0.492 86 N N 2.711 121.151 118.700 -0.433 0.000 2.396 86 N HA -0.065 4.688 4.740 0.021 0.000 0.287 86 N C -0.141 175.241 175.510 -0.213 0.000 1.316 86 N CA 0.607 53.504 53.050 -0.254 0.000 0.972 86 N CB -0.145 38.209 38.487 -0.222 0.000 1.341 86 N HN 0.672 nan 8.380 nan 0.000 0.487 87 N N 0.398 119.005 118.700 -0.154 0.000 2.915 87 N HA -0.141 4.611 4.740 0.021 0.000 0.159 87 N C -1.174 174.327 175.510 -0.014 0.000 1.235 87 N CA -0.256 52.748 53.050 -0.078 0.000 1.997 87 N CB -1.725 36.716 38.487 -0.077 0.000 1.121 87 N HN 0.385 nan 8.380 nan 0.000 0.773 88 L N 1.574 122.781 121.223 -0.026 0.000 2.640 88 L HA 0.060 4.412 4.340 0.021 0.000 0.280 88 L C 0.660 177.571 176.870 0.068 0.000 1.229 88 L CA 0.636 55.514 54.840 0.064 0.000 0.919 88 L CB 0.198 42.276 42.059 0.032 0.000 1.168 88 L HN 0.119 nan 8.230 nan 0.000 0.496 89 R N 3.752 124.314 120.500 0.104 0.000 2.320 89 R HA 0.177 4.530 4.340 0.021 0.000 0.319 89 R C 1.099 177.456 176.300 0.094 0.000 0.969 89 R CA -0.360 55.788 56.100 0.079 0.000 0.857 89 R CB 1.238 31.583 30.300 0.075 0.000 1.160 89 R HN 0.657 nan 8.270 nan 0.000 0.491 90 V N 0.982 120.944 119.914 0.079 0.000 2.257 90 V HA -0.398 3.734 4.120 0.021 0.000 0.257 90 V C 1.882 178.033 176.094 0.095 0.000 1.077 90 V CA 2.541 64.893 62.300 0.087 0.000 1.063 90 V CB -0.516 31.344 31.823 0.063 0.000 0.664 90 V HN 0.826 nan 8.190 nan 0.000 0.450 91 E N 0.952 121.198 120.200 0.077 0.000 2.401 91 E HA -0.278 4.085 4.350 0.021 0.000 0.204 91 E C 1.487 178.142 176.600 0.091 0.000 1.036 91 E CA 1.647 58.090 56.400 0.072 0.000 0.856 91 E CB -0.760 28.973 29.700 0.055 0.000 0.770 91 E HN 0.799 nan 8.360 nan 0.000 0.527 92 D N -0.116 120.366 120.400 0.136 0.000 2.352 92 D HA -0.060 4.592 4.640 0.021 0.000 0.232 92 D C 0.218 176.712 176.300 0.322 0.000 1.055 92 D CA 0.335 54.468 54.000 0.222 0.000 0.891 92 D CB -0.103 40.861 40.800 0.273 0.000 0.897 92 D HN 0.358 nan 8.370 nan 0.000 0.529 93 M N 0.905 120.622 119.600 0.195 0.000 2.069 93 M HA 0.423 4.915 4.480 0.021 0.000 0.349 93 M C -0.110 176.245 176.300 0.093 0.000 1.194 93 M CA -0.031 55.384 55.300 0.191 0.000 1.081 93 M CB 0.748 33.438 32.600 0.150 0.000 1.500 93 M HN 0.010 nan 8.290 nan 0.000 0.438 94 G N 4.220 113.056 108.800 0.060 0.000 2.677 94 G HA2 0.503 4.475 3.960 0.021 0.000 0.283 94 G HA3 0.503 4.475 3.960 0.021 0.000 0.283 94 G C -1.770 173.083 174.900 -0.078 0.000 1.221 94 G CA -0.677 44.379 45.100 -0.073 0.000 0.851 94 G HN 0.524 nan 8.290 nan 0.000 0.504 95 I N 0.437 120.876 120.570 -0.219 0.000 2.392 95 I HA 0.521 4.704 4.170 0.021 0.000 0.295 95 I C -1.155 174.655 176.117 -0.512 0.000 0.985 95 I CA -1.182 59.946 61.300 -0.285 0.000 1.221 95 I CB 1.314 39.052 38.000 -0.437 0.000 1.366 95 I HN 0.323 nan 8.210 nan 0.000 0.467 96 Y N 5.164 125.341 120.300 -0.206 0.000 2.352 96 Y HA 0.543 5.107 4.550 0.022 0.000 0.339 96 Y C -0.706 175.160 175.900 -0.056 0.000 0.992 96 Y CA -0.430 57.662 58.100 -0.015 0.000 1.100 96 Y CB 1.130 39.721 38.460 0.217 0.000 1.192 96 Y HN 0.385 nan 8.280 nan 0.000 0.458 97 Y N 1.376 121.801 120.300 0.208 0.000 2.446 97 Y HA 0.519 5.076 4.550 0.011 0.000 0.338 97 Y C -0.071 175.589 175.900 -0.399 0.000 1.055 97 Y CA -0.909 57.145 58.100 -0.077 0.000 1.101 97 Y CB 1.565 39.892 38.460 -0.221 0.000 1.221 97 Y HN 0.570 nan 8.280 nan 0.000 0.460 98 c N 2.660 120.973 118.600 -0.478 0.000 2.376 98 c HA 0.853 5.435 4.570 0.021 0.000 0.335 98 c C -0.189 173.554 174.090 -0.579 0.000 1.229 98 c CA -0.076 55.668 56.329 -0.975 0.000 1.867 98 c CB -0.015 41.839 42.510 -1.093 0.000 2.319 98 c HN 0.907 nan 8.230 nan 0.000 0.515 99 T N 2.606 116.836 114.554 -0.541 0.000 2.956 99 T HA 0.677 5.040 4.350 0.021 0.000 0.312 99 T C -0.277 174.338 174.700 -0.141 0.000 1.151 99 T CA -0.058 61.829 62.100 -0.355 0.000 1.024 99 T CB 1.174 69.709 68.868 -0.555 0.000 1.140 99 T HN 1.170 nan 8.240 nan 0.000 0.473 100 G N 1.439 110.209 108.800 -0.050 0.000 2.462 100 G HA2 0.690 4.662 3.960 0.021 0.000 0.319 100 G HA3 0.690 4.662 3.960 0.021 0.000 0.319 100 G C -0.592 174.324 174.900 0.027 0.000 1.171 100 G CA -0.654 44.473 45.100 0.046 0.000 0.920 100 G HN 1.193 nan 8.290 nan 0.000 0.499 101 S N -1.262 114.425 115.700 -0.021 0.000 2.720 101 S HA 0.769 5.251 4.470 0.021 0.000 0.287 101 S C -1.691 172.488 174.600 -0.702 0.000 1.168 101 S CA -0.770 57.284 58.200 -0.243 0.000 0.832 101 S CB 2.128 65.261 63.200 -0.112 0.000 1.166 101 S HN 1.263 nan 8.310 nan 0.000 0.493 102 Y N 0.159 119.995 120.300 -0.773 0.000 1.999 102 Y HA 0.221 4.783 4.550 0.020 0.000 0.310 102 Y C -0.341 175.279 175.900 -0.466 0.000 1.247 102 Y CA -1.194 56.390 58.100 -0.860 0.000 1.671 102 Y CB -1.332 36.493 38.460 -1.059 0.000 1.278 102 Y HN 0.708 nan 8.280 nan 0.000 0.375 103 Y N 2.435 122.421 120.300 -0.522 0.000 2.730 103 Y HA -0.415 4.148 4.550 0.020 0.000 0.479 103 Y C 1.843 177.490 175.900 -0.422 0.000 1.088 103 Y CA 3.482 61.267 58.100 -0.525 0.000 2.941 103 Y CB -1.736 36.314 38.460 -0.683 0.000 1.051 103 Y HN 0.787 nan 8.280 nan 0.000 0.592 104 G N -2.028 106.651 108.800 -0.202 0.000 2.799 104 G HA2 0.372 4.344 3.960 0.021 0.000 0.201 104 G HA3 0.372 4.344 3.960 0.021 0.000 0.201 104 G C 0.377 175.160 174.900 -0.195 0.000 1.142 104 G CA 0.640 45.622 45.100 -0.197 0.000 0.910 104 G HN 0.382 nan 8.290 nan 0.000 0.710 105 M N 1.517 120.992 119.600 -0.208 0.000 2.248 105 M HA 0.573 5.065 4.480 0.021 0.000 0.215 105 M C -1.106 175.097 176.300 -0.163 0.000 1.103 105 M CA -0.211 54.974 55.300 -0.191 0.000 1.154 105 M CB 1.255 33.728 32.600 -0.211 0.000 1.218 105 M HN 0.222 nan 8.290 nan 0.000 0.623 106 D N -1.736 118.560 120.400 -0.172 0.000 3.058 106 D HA 0.070 4.722 4.640 0.021 0.000 0.275 106 D C -2.015 174.279 176.300 -0.010 0.000 1.089 106 D CA -0.593 53.369 54.000 -0.063 0.000 0.722 106 D CB 0.126 40.962 40.800 0.061 0.000 1.454 106 D HN 0.692 nan 8.370 nan 0.000 0.453 107 Y N -0.634 119.720 120.300 0.090 0.000 2.524 107 Y HA 0.522 5.087 4.550 0.025 0.000 0.344 107 Y C -0.598 175.432 175.900 0.216 0.000 1.012 107 Y CA -0.986 57.211 58.100 0.162 0.000 1.068 107 Y CB 2.044 40.539 38.460 0.058 0.000 1.249 107 Y HN 0.327 nan 8.280 nan 0.000 0.468 108 W N 0.593 121.966 121.300 0.120 0.000 2.576 108 W HA 0.589 5.258 4.660 0.015 0.000 0.360 108 W C 0.476 176.954 176.519 -0.068 0.000 1.109 108 W CA -0.510 56.813 57.345 -0.036 0.000 1.237 108 W CB 0.755 30.134 29.460 -0.136 0.000 1.369 108 W HN 0.593 nan 8.180 nan 0.000 0.609 109 G N 0.087 108.970 108.800 0.138 0.000 2.485 109 G HA2 0.154 4.126 3.960 0.021 0.000 0.260 109 G HA3 0.154 4.126 3.960 0.021 0.000 0.260 109 G C 0.045 175.065 174.900 0.200 0.000 1.459 109 G CA -0.111 45.072 45.100 0.138 0.000 1.060 109 G HN 0.552 nan 8.290 nan 0.000 0.546 110 Q N -1.317 118.614 119.800 0.217 0.000 2.280 110 Q HA 0.319 4.672 4.340 0.021 0.000 0.244 110 Q C 0.908 177.103 176.000 0.324 0.000 0.847 110 Q CA 0.346 56.274 55.803 0.208 0.000 0.945 110 Q CB 0.998 29.814 28.738 0.130 0.000 1.115 110 Q HN 1.042 nan 8.270 nan 0.000 0.513 111 G N 1.233 110.232 108.800 0.333 0.000 2.750 111 G HA2 -0.219 3.753 3.960 0.021 0.000 0.686 111 G HA3 -0.219 3.753 3.960 0.021 0.000 0.686 111 G C -0.532 174.434 174.900 0.110 0.000 1.395 111 G CA -0.103 45.120 45.100 0.205 0.000 0.918 111 G HN 0.049 nan 8.290 nan 0.000 0.594 112 T N 1.542 116.168 114.554 0.121 0.000 2.758 112 T HA 0.625 4.988 4.350 0.021 0.000 0.285 112 T C 0.727 175.503 174.700 0.126 0.000 0.981 112 T CA 0.273 62.456 62.100 0.140 0.000 0.965 112 T CB 0.397 69.383 68.868 0.197 0.000 0.927 112 T HN 0.998 nan 8.240 nan 0.000 0.448 113 S N 3.056 118.812 115.700 0.093 0.000 2.548 113 S HA 0.500 4.982 4.470 0.021 0.000 0.277 113 S C -0.359 174.319 174.600 0.131 0.000 1.315 113 S CA -0.716 57.540 58.200 0.094 0.000 1.050 113 S CB 1.111 64.348 63.200 0.062 0.000 0.918 113 S HN 0.560 nan 8.310 nan 0.000 0.497 114 V N 3.529 123.548 119.914 0.175 0.000 2.482 114 V HA 0.465 4.597 4.120 0.021 0.000 0.295 114 V C -0.348 175.856 176.094 0.184 0.000 1.026 114 V CA -0.498 61.919 62.300 0.195 0.000 0.856 114 V CB 2.059 34.053 31.823 0.286 0.000 1.001 114 V HN 0.994 nan 8.190 nan 0.000 0.424 115 T N 3.999 118.647 114.554 0.157 0.000 2.863 115 T HA 0.685 5.047 4.350 0.021 0.000 0.285 115 T C -0.960 173.840 174.700 0.167 0.000 1.009 115 T CA -0.616 61.586 62.100 0.169 0.000 0.989 115 T CB 2.057 71.035 68.868 0.184 0.000 1.004 115 T HN 0.507 nan 8.240 nan 0.000 0.455 116 V N 3.121 123.129 119.914 0.158 0.000 2.567 116 V HA 0.818 4.950 4.120 0.021 0.000 0.298 116 V C -1.030 175.127 176.094 0.105 0.000 1.047 116 V CA -0.161 62.215 62.300 0.127 0.000 0.880 116 V CB 1.318 33.205 31.823 0.106 0.000 1.009 116 V HN 1.194 nan 8.190 nan 0.000 0.429 117 S N 3.559 119.316 115.700 0.095 0.000 2.625 117 S HA 0.553 5.036 4.470 0.021 0.000 0.271 117 S C 0.268 174.852 174.600 -0.026 0.000 1.161 117 S CA 0.030 58.250 58.200 0.034 0.000 0.820 117 S CB 1.765 64.993 63.200 0.047 0.000 1.137 117 S HN 1.195 nan 8.310 nan 0.000 0.470 118 S N 0.200 115.860 115.700 -0.067 0.000 2.511 118 S HA 0.528 5.011 4.470 0.021 0.000 0.214 118 S C 1.105 175.613 174.600 -0.153 0.000 0.997 118 S CA 0.089 58.239 58.200 -0.084 0.000 0.908 118 S CB -0.464 62.702 63.200 -0.057 0.000 0.803 118 S HN 1.270 nan 8.310 nan 0.000 0.504 119 A N 2.704 125.389 122.820 -0.224 0.000 2.433 119 A HA 0.454 4.786 4.320 0.021 0.000 0.250 119 A C 0.422 177.692 177.584 -0.523 0.000 1.113 119 A CA 0.008 51.827 52.037 -0.364 0.000 0.794 119 A CB 0.082 18.817 19.000 -0.442 0.000 1.067 119 A HN 0.416 nan 8.150 nan 0.000 0.510 120 K N -0.602 119.441 120.400 -0.596 0.000 2.508 120 K HA 0.448 4.781 4.320 0.021 0.000 0.260 120 K C -0.686 175.715 176.600 -0.331 0.000 0.949 120 K CA -0.173 55.877 56.287 -0.396 0.000 0.834 120 K CB 0.030 32.424 32.500 -0.177 0.000 1.365 120 K HN 0.848 nan 8.250 nan 0.000 0.437 121 T N 0.205 114.741 114.554 -0.030 0.000 2.751 121 T HA 0.206 4.569 4.350 0.021 0.000 0.279 121 T C -0.020 174.836 174.700 0.260 0.000 0.941 121 T CA 0.129 62.433 62.100 0.340 0.000 1.192 121 T CB -0.682 68.407 68.868 0.369 0.000 0.883 121 T HN 0.516 nan 8.240 nan 0.000 0.534 122 T N 2.544 117.311 114.554 0.355 0.000 2.898 122 T HA 0.810 5.173 4.350 0.021 0.000 0.283 122 T C 0.079 174.982 174.700 0.339 0.000 1.059 122 T CA -0.600 61.645 62.100 0.241 0.000 0.958 122 T CB 1.001 69.957 68.868 0.147 0.000 1.594 122 T HN 1.035 nan 8.240 nan 0.000 0.598 123 A N 1.630 124.570 122.820 0.200 0.000 2.539 123 A HA 0.777 5.110 4.320 0.021 0.000 0.296 123 A C -2.951 174.666 177.584 0.055 0.000 1.073 123 A CA -1.808 50.298 52.037 0.115 0.000 0.700 123 A CB 1.380 20.450 19.000 0.117 0.000 1.296 123 A HN 0.558 nan 8.150 nan 0.000 0.405 124 P HA 0.296 nan 4.420 nan 0.000 0.285 124 P C -0.375 176.880 177.300 -0.075 0.000 1.259 124 P CA -0.011 63.111 63.100 0.038 0.000 0.794 124 P CB 1.338 33.024 31.700 -0.024 0.000 0.940 125 S N 2.172 117.804 115.700 -0.115 0.000 2.489 125 S HA 0.399 4.881 4.470 0.021 0.000 0.277 125 S C 0.249 174.498 174.600 -0.585 0.000 1.230 125 S CA -0.703 57.302 58.200 -0.325 0.000 1.053 125 S CB 0.545 63.585 63.200 -0.267 0.000 0.955 125 S HN 0.291 nan 8.310 nan 0.000 0.488 126 V N 3.948 123.500 119.914 -0.603 0.000 2.384 126 V HA 0.430 4.562 4.120 0.021 0.000 0.287 126 V C -1.237 174.551 176.094 -0.510 0.000 1.020 126 V CA -0.721 61.275 62.300 -0.507 0.000 0.850 126 V CB 0.363 32.030 31.823 -0.260 0.000 0.987 126 V HN 0.850 nan 8.190 nan 0.000 0.436 127 Y N 5.789 126.084 120.300 -0.008 0.000 2.446 127 Y HA 0.635 5.197 4.550 0.020 0.000 0.338 127 Y C -2.303 173.601 175.900 0.007 0.000 1.055 127 Y CA -3.175 54.926 58.100 0.002 0.000 1.101 127 Y CB 1.992 40.457 38.460 0.009 0.000 1.221 127 Y HN 0.383 nan 8.280 nan 0.000 0.460 128 P HA 0.317 nan 4.420 nan 0.000 0.295 128 P C -1.286 176.093 177.300 0.131 0.000 1.397 128 P CA -0.276 62.904 63.100 0.133 0.000 0.903 128 P CB 0.727 32.491 31.700 0.107 0.000 1.028 129 L N 3.205 124.511 121.223 0.138 0.000 2.315 129 L HA 0.549 4.901 4.340 0.021 0.000 0.278 129 L C 0.900 177.834 176.870 0.106 0.000 1.088 129 L CA -0.785 54.121 54.840 0.109 0.000 0.899 129 L CB 0.627 42.746 42.059 0.100 0.000 1.277 129 L HN 0.289 nan 8.230 nan 0.000 0.431 130 A N 5.573 128.444 122.820 0.084 0.000 2.362 130 A HA 0.481 4.813 4.320 0.021 0.000 0.276 130 A C -1.986 175.630 177.584 0.054 0.000 1.153 130 A CA -1.355 50.724 52.037 0.071 0.000 0.813 130 A CB -0.203 18.833 19.000 0.060 0.000 1.081 130 A HN 0.493 nan 8.150 nan 0.000 0.507 131 P HA -0.067 nan 4.420 nan 0.000 0.253 131 P C 0.417 177.738 177.300 0.035 0.000 1.170 131 P CA 0.703 63.828 63.100 0.042 0.000 0.806 131 P CB 0.706 32.430 31.700 0.040 0.000 0.775 132 V N 3.909 123.841 119.914 0.031 0.000 2.996 132 V HA 0.036 4.168 4.120 0.021 0.000 0.235 132 V C 0.978 177.084 176.094 0.019 0.000 1.205 132 V CA 1.347 63.662 62.300 0.024 0.000 1.225 132 V CB 0.364 32.201 31.823 0.024 0.000 0.995 132 V HN 0.642 nan 8.190 nan 0.000 0.484 133 C N 1.266 120.577 119.300 0.018 0.000 2.887 133 C HA 0.853 5.326 4.460 0.021 0.000 0.240 133 C C 0.753 175.752 174.990 0.015 0.000 1.872 133 C CA -0.621 58.406 59.018 0.014 0.000 1.626 133 C CB -1.215 26.532 27.740 0.011 0.000 3.115 133 C HN 0.542 nan 8.230 nan 0.000 0.488 134 G N 0.556 109.367 108.800 0.018 0.000 2.498 134 G HA2 0.554 4.527 3.960 0.021 0.000 0.312 134 G HA3 0.554 4.527 3.960 0.021 0.000 0.312 134 G C 0.027 174.937 174.900 0.017 0.000 1.230 134 G CA -0.030 45.081 45.100 0.018 0.000 0.968 134 G HN 0.299 nan 8.290 nan 0.000 0.481 135 D N -0.758 119.650 120.400 0.014 0.000 2.232 135 D HA -0.074 4.578 4.640 0.021 0.000 0.220 135 D C 2.022 178.329 176.300 0.011 0.000 0.982 135 D CA 1.537 55.543 54.000 0.011 0.000 0.892 135 D CB -1.004 39.801 40.800 0.008 0.000 1.040 135 D HN 0.332 nan 8.370 nan 0.000 0.463 136 T N -0.061 114.500 114.554 0.011 0.000 2.616 136 T HA -0.323 4.040 4.350 0.021 0.000 0.261 136 T C 1.486 176.193 174.700 0.011 0.000 1.105 136 T CA 3.787 65.892 62.100 0.009 0.000 1.159 136 T CB -1.196 67.680 68.868 0.013 0.000 0.856 136 T HN 0.434 nan 8.240 nan 0.000 0.449 137 T N 0.544 115.110 114.554 0.018 0.000 1.824 137 T HA -0.356 4.006 4.350 0.021 0.000 0.134 137 T C 1.667 176.377 174.700 0.017 0.000 1.870 137 T CA 2.663 64.776 62.100 0.021 0.000 0.887 137 T CB -1.621 67.260 68.868 0.021 0.000 0.796 137 T HN 0.675 nan 8.240 nan 0.000 0.404 138 G N 1.397 110.206 108.800 0.015 0.000 2.649 138 G HA2 -0.322 3.650 3.960 0.021 0.000 0.220 138 G HA3 -0.322 3.650 3.960 0.021 0.000 0.220 138 G C 1.840 176.743 174.900 0.005 0.000 1.189 138 G CA 2.951 48.058 45.100 0.011 0.000 0.777 138 G HN 0.849 nan 8.290 nan 0.000 0.602 139 S N 0.154 115.854 115.700 -0.001 0.000 2.331 139 S HA 0.055 4.537 4.470 0.021 0.000 0.208 139 S C 1.487 176.079 174.600 -0.014 0.000 1.032 139 S CA 1.148 59.342 58.200 -0.011 0.000 0.991 139 S CB -0.683 62.508 63.200 -0.014 0.000 0.980 139 S HN 1.040 nan 8.310 nan 0.000 0.433 140 S N 1.820 117.513 115.700 -0.011 0.000 2.433 140 S HA 0.632 5.115 4.470 0.021 0.000 0.310 140 S C -0.654 173.950 174.600 0.007 0.000 1.097 140 S CA -0.948 57.246 58.200 -0.011 0.000 1.103 140 S CB 1.141 64.331 63.200 -0.016 0.000 0.992 140 S HN 0.465 nan 8.310 nan 0.000 0.469 141 V N 3.378 123.300 119.914 0.015 0.000 2.398 141 V HA 0.667 4.799 4.120 0.021 0.000 0.286 141 V C 0.450 176.558 176.094 0.024 0.000 1.026 141 V CA -0.723 61.593 62.300 0.026 0.000 0.868 141 V CB 0.942 32.786 31.823 0.034 0.000 0.982 141 V HN 1.008 nan 8.190 nan 0.000 0.443 142 T N 3.276 117.851 114.554 0.036 0.000 2.823 142 T HA 0.842 5.204 4.350 0.021 0.000 0.279 142 T C -0.768 173.959 174.700 0.044 0.000 0.998 142 T CA -0.637 61.493 62.100 0.049 0.000 0.994 142 T CB 1.398 70.340 68.868 0.123 0.000 0.960 142 T HN 0.426 nan 8.240 nan 0.000 0.448 143 L N 2.286 123.517 121.223 0.014 0.000 2.385 143 L HA 0.787 5.139 4.340 0.021 0.000 0.273 143 L C 0.604 177.550 176.870 0.127 0.000 0.990 143 L CA -0.963 53.914 54.840 0.061 0.000 0.821 143 L CB 2.225 44.300 42.059 0.027 0.000 1.279 143 L HN 0.977 nan 8.230 nan 0.000 0.412 144 G N 0.453 109.362 108.800 0.182 0.000 2.454 144 G HA2 0.556 4.528 3.960 0.021 0.000 0.329 144 G HA3 0.556 4.528 3.960 0.021 0.000 0.329 144 G C -1.593 173.472 174.900 0.275 0.000 1.177 144 G CA -0.403 44.840 45.100 0.239 0.000 0.951 144 G HN 0.598 nan 8.290 nan 0.000 0.485 145 c N 1.649 120.393 118.600 0.241 0.000 2.340 145 c HA 0.666 5.249 4.570 0.021 0.000 0.323 145 c C -0.054 174.069 174.090 0.055 0.000 1.260 145 c CA -0.793 55.588 56.329 0.085 0.000 1.464 145 c CB -0.351 42.066 42.510 -0.155 0.000 2.156 145 c HN 0.730 nan 8.230 nan 0.000 0.476 146 L N 7.223 128.498 121.223 0.088 0.000 2.295 146 L HA 0.853 5.206 4.340 0.021 0.000 0.285 146 L C -0.458 176.451 176.870 0.066 0.000 1.035 146 L CA -0.088 54.816 54.840 0.107 0.000 0.806 146 L CB 1.400 43.566 42.059 0.179 0.000 1.214 146 L HN 0.576 nan 8.230 nan 0.000 0.426 147 V N 4.671 124.617 119.914 0.053 0.000 2.482 147 V HA 0.615 4.747 4.120 0.021 0.000 0.295 147 V C -0.971 175.216 176.094 0.157 0.000 1.026 147 V CA -0.388 61.923 62.300 0.018 0.000 0.856 147 V CB 1.398 33.200 31.823 -0.035 0.000 1.001 147 V HN 1.002 nan 8.190 nan 0.000 0.424 148 K N 4.238 124.707 120.400 0.115 0.000 2.409 148 K HA 0.724 5.056 4.320 0.021 0.000 0.252 148 K C 0.814 177.457 176.600 0.071 0.000 1.036 148 K CA -0.236 56.119 56.287 0.115 0.000 0.871 148 K CB 1.908 34.491 32.500 0.139 0.000 1.374 148 K HN 1.960 nan 8.250 nan 0.000 0.459 149 G N 1.317 110.105 108.800 -0.019 0.000 2.337 149 G HA2 -0.310 3.662 3.960 0.021 0.000 0.290 149 G HA3 -0.310 3.662 3.960 0.021 0.000 0.290 149 G C -0.220 174.673 174.900 -0.011 0.000 1.003 149 G CA 1.532 46.610 45.100 -0.038 0.000 0.825 149 G HN 0.654 nan 8.290 nan 0.000 0.509 150 Y N -2.072 118.243 120.300 0.024 0.000 2.408 150 Y HA 0.824 5.381 4.550 0.011 0.000 0.324 150 Y C -0.091 175.953 175.900 0.240 0.000 1.302 150 Y CA -2.149 55.939 58.100 -0.021 0.000 1.384 150 Y CB 1.116 39.376 38.460 -0.333 0.000 1.367 150 Y HN 0.560 nan 8.280 nan 0.000 0.525 151 F N 1.637 121.785 119.950 0.331 0.000 2.714 151 F HA 0.501 5.047 4.527 0.032 0.000 0.313 151 F C -3.323 172.853 175.800 0.626 0.000 1.104 151 F CA -1.831 56.439 58.000 0.451 0.000 1.005 151 F CB 1.809 40.939 39.000 0.216 0.000 1.268 151 F HN 0.471 nan 8.300 nan 0.000 0.449 152 P HA 0.313 nan 4.420 nan 0.000 0.286 152 P C -0.057 177.161 177.300 -0.137 0.000 1.292 152 P CA 0.036 62.623 63.100 -0.856 0.000 0.842 152 P CB 1.672 32.472 31.700 -1.499 0.000 1.207 153 E N -0.001 119.933 120.200 -0.442 0.000 2.641 153 E HA -0.214 4.148 4.350 0.021 0.000 0.262 153 E C -1.090 175.360 176.600 -0.251 0.000 1.187 153 E CA 2.361 58.402 56.400 -0.598 0.000 1.187 153 E CB -2.257 27.201 29.700 -0.404 0.000 1.002 153 E HN 0.510 nan 8.360 nan 0.000 0.424 154 P HA 0.127 nan 4.420 nan 0.000 0.211 154 P C -0.878 176.359 177.300 -0.104 0.000 1.833 154 P CA -0.106 62.930 63.100 -0.107 0.000 0.938 154 P CB 0.475 32.113 31.700 -0.104 0.000 1.808 155 V N -0.187 119.602 119.914 -0.209 0.000 2.953 155 V HA 0.563 4.696 4.120 0.021 0.000 0.304 155 V C -0.317 175.652 176.094 -0.208 0.000 1.073 155 V CA 0.107 62.222 62.300 -0.309 0.000 1.064 155 V CB 1.204 32.571 31.823 -0.759 0.000 1.047 155 V HN 0.231 nan 8.190 nan 0.000 0.478 156 T N 6.832 121.276 114.554 -0.184 0.000 2.847 156 T HA 0.547 4.910 4.350 0.021 0.000 0.291 156 T C -0.627 173.978 174.700 -0.157 0.000 0.998 156 T CA -0.421 61.598 62.100 -0.134 0.000 0.967 156 T CB 1.126 69.934 68.868 -0.099 0.000 0.954 156 T HN 0.760 nan 8.240 nan 0.000 0.441 157 L N 2.132 123.264 121.223 -0.151 0.000 2.448 157 L HA 0.920 5.272 4.340 0.021 0.000 0.258 157 L C 0.140 176.888 176.870 -0.204 0.000 1.104 157 L CA 0.257 54.965 54.840 -0.221 0.000 0.800 157 L CB 1.522 43.435 42.059 -0.243 0.000 1.241 157 L HN 0.859 nan 8.230 nan 0.000 0.472 158 T N 0.280 114.644 114.554 -0.316 0.000 2.927 158 T HA 0.327 4.689 4.350 0.021 0.000 0.350 158 T C -1.711 172.804 174.700 -0.309 0.000 1.746 158 T CA -0.411 61.575 62.100 -0.190 0.000 1.081 158 T CB 0.121 68.925 68.868 -0.106 0.000 1.551 158 T HN 0.546 nan 8.240 nan 0.000 0.489 159 W N 1.479 122.774 121.300 -0.008 0.000 3.075 159 W HA 0.800 5.469 4.660 0.014 0.000 0.334 159 W C 0.524 177.035 176.519 -0.014 0.000 1.288 159 W CA -0.377 56.964 57.345 -0.007 0.000 1.095 159 W CB 1.302 30.765 29.460 0.004 0.000 1.564 159 W HN 0.683 nan 8.180 nan 0.000 0.629 160 N N -0.642 118.298 118.700 0.401 0.000 3.951 160 N HA 0.229 4.981 4.740 0.021 0.000 0.222 160 N C -1.331 174.236 175.510 0.094 0.000 1.352 160 N CA 0.086 53.243 53.050 0.178 0.000 0.852 160 N CB 1.324 39.875 38.487 0.108 0.000 1.444 160 N HN 0.526 nan 8.380 nan 0.000 0.473 161 S N -1.050 114.645 115.700 -0.008 0.000 3.830 161 S HA -0.009 4.473 4.470 0.021 0.000 0.635 161 S C 0.808 175.265 174.600 -0.239 0.000 2.022 161 S CA 1.131 59.275 58.200 -0.094 0.000 2.279 161 S CB -1.660 61.519 63.200 -0.035 0.000 0.329 161 S HN 1.707 nan 8.310 nan 0.000 1.707 162 G N 0.624 109.237 108.800 -0.311 0.000 2.646 162 G HA2 -0.155 3.817 3.960 0.021 0.000 0.324 162 G HA3 -0.155 3.817 3.960 0.021 0.000 0.324 162 G C 0.544 174.808 174.900 -1.060 0.000 1.195 162 G CA 1.602 46.315 45.100 -0.645 0.000 0.976 162 G HN 2.233 nan 8.290 nan 0.000 0.546 163 S N -2.352 112.466 115.700 -1.471 0.000 4.641 163 S HA 0.338 4.820 4.470 0.021 0.000 0.041 163 S C -0.605 173.955 174.600 -0.068 0.000 0.861 163 S CA 0.794 58.415 58.200 -0.965 0.000 0.885 163 S CB -1.183 61.399 63.200 -1.030 0.000 0.429 163 S HN 1.784 nan 8.310 nan 0.000 0.797 164 L N 1.256 122.862 121.223 0.637 0.000 2.619 164 L HA 0.735 5.087 4.340 0.021 0.000 0.239 164 L C -0.647 176.428 176.870 0.342 0.000 1.118 164 L CA 0.097 55.355 54.840 0.697 0.000 1.146 164 L CB 0.697 43.169 42.059 0.687 0.000 1.596 164 L HN 0.420 nan 8.230 nan 0.000 0.408 165 S N 0.423 116.249 115.700 0.210 0.000 2.400 165 S HA 0.763 5.246 4.470 0.021 0.000 0.295 165 S C -0.431 174.213 174.600 0.073 0.000 1.113 165 S CA -0.325 57.936 58.200 0.101 0.000 1.064 165 S CB 0.053 63.280 63.200 0.045 0.000 0.990 165 S HN 0.507 nan 8.310 nan 0.000 0.502 166 S N 1.901 117.641 115.700 0.067 0.000 2.697 166 S HA 0.828 5.310 4.470 0.021 0.000 0.289 166 S C -0.035 174.574 174.600 0.015 0.000 1.149 166 S CA -0.926 57.294 58.200 0.033 0.000 0.850 166 S CB 1.668 64.904 63.200 0.060 0.000 1.151 166 S HN 0.964 nan 8.310 nan 0.000 0.491 167 G N 1.592 110.405 108.800 0.021 0.000 2.655 167 G HA2 0.524 4.497 3.960 0.021 0.000 0.334 167 G HA3 0.524 4.497 3.960 0.021 0.000 0.334 167 G C -0.236 174.790 174.900 0.211 0.000 1.099 167 G CA -0.582 44.571 45.100 0.088 0.000 1.075 167 G HN 0.736 nan 8.290 nan 0.000 0.463 168 V N 1.404 121.398 119.914 0.134 0.000 2.465 168 V HA 0.708 4.841 4.120 0.021 0.000 0.279 168 V C -0.357 175.860 176.094 0.205 0.000 1.045 168 V CA -0.941 61.394 62.300 0.059 0.000 0.938 168 V CB 0.934 32.797 31.823 0.068 0.000 0.986 168 V HN 0.756 nan 8.190 nan 0.000 0.467 169 H N 1.019 120.157 119.070 0.114 0.000 3.177 169 H HA 0.492 5.059 4.556 0.017 0.000 0.314 169 H C -0.917 174.481 175.328 0.117 0.000 1.059 169 H CA -0.573 55.459 56.048 -0.027 0.000 1.515 169 H CB 0.881 30.575 29.762 -0.114 0.000 1.672 169 H HN 0.590 nan 8.280 nan 0.000 0.514 170 T N 4.798 119.367 114.554 0.024 0.000 2.758 170 T HA 0.393 4.755 4.350 0.021 0.000 0.285 170 T C -0.098 174.744 174.700 0.238 0.000 0.981 170 T CA -0.365 61.900 62.100 0.276 0.000 0.965 170 T CB 0.149 69.132 68.868 0.190 0.000 0.927 170 T HN 0.233 nan 8.240 nan 0.000 0.448 171 F N 3.122 123.120 119.950 0.080 0.000 2.380 171 F HA 0.509 5.050 4.527 0.023 0.000 0.321 171 F C -1.792 174.053 175.800 0.076 0.000 1.103 171 F CA -3.032 55.019 58.000 0.084 0.000 1.067 171 F CB -0.614 38.441 39.000 0.092 0.000 1.265 171 F HN 0.288 nan 8.300 nan 0.000 0.517 172 P HA 0.210 nan 4.420 nan 0.000 0.268 172 P C -0.761 176.653 177.300 0.190 0.000 1.205 172 P CA -0.046 63.154 63.100 0.167 0.000 0.771 172 P CB 0.457 32.234 31.700 0.129 0.000 0.858 173 A N 2.727 125.646 122.820 0.164 0.000 2.346 173 A HA 0.477 4.809 4.320 0.021 0.000 0.252 173 A C -0.192 177.524 177.584 0.219 0.000 1.089 173 A CA -0.037 52.122 52.037 0.204 0.000 0.797 173 A CB 0.354 19.487 19.000 0.221 0.000 1.047 173 A HN 0.401 nan 8.150 nan 0.000 0.494 174 V N 0.546 120.600 119.914 0.232 0.000 3.078 174 V HA 0.364 4.496 4.120 0.021 0.000 0.311 174 V C -1.147 175.039 176.094 0.153 0.000 1.138 174 V CA -0.666 61.749 62.300 0.192 0.000 1.007 174 V CB 2.020 33.911 31.823 0.115 0.000 1.045 174 V HN 0.812 nan 8.190 nan 0.000 0.432 175 L N 3.812 125.063 121.223 0.047 0.000 2.268 175 L HA 0.415 4.768 4.340 0.021 0.000 0.289 175 L C 0.125 176.916 176.870 -0.131 0.000 1.064 175 L CA 0.432 55.151 54.840 -0.203 0.000 0.824 175 L CB 0.875 42.812 42.059 -0.203 0.000 1.202 175 L HN 0.786 nan 8.230 nan 0.000 0.433 176 Q N 4.359 124.065 119.800 -0.158 0.000 2.349 176 Q HA 0.393 4.745 4.340 0.021 0.000 0.254 176 Q C 0.613 176.547 176.000 -0.110 0.000 0.980 176 Q CA 0.534 56.277 55.803 -0.099 0.000 0.924 176 Q CB 0.632 29.323 28.738 -0.078 0.000 1.209 176 Q HN 1.007 nan 8.270 nan 0.000 0.445 177 S N 3.598 119.253 115.700 -0.076 0.000 4.138 177 S HA -0.307 4.176 4.470 0.021 0.000 0.574 177 S C 0.549 175.090 174.600 -0.098 0.000 1.895 177 S CA 1.331 59.490 58.200 -0.068 0.000 4.239 177 S CB -1.231 61.936 63.200 -0.056 0.000 0.264 177 S HN 0.822 nan 8.310 nan 0.000 0.489 178 D N 2.870 123.204 120.400 -0.111 0.000 2.501 178 D HA 0.486 5.138 4.640 0.021 0.000 0.226 178 D C 0.108 176.303 176.300 -0.176 0.000 1.198 178 D CA 0.218 54.137 54.000 -0.134 0.000 0.830 178 D CB -0.269 40.464 40.800 -0.111 0.000 1.014 178 D HN 0.608 nan 8.370 nan 0.000 0.496 179 L N -2.687 118.391 121.223 -0.242 0.000 2.540 179 L HA 0.538 4.890 4.340 0.021 0.000 0.256 179 L C -1.092 175.482 176.870 -0.492 0.000 1.001 179 L CA -1.248 53.415 54.840 -0.296 0.000 0.843 179 L CB 0.991 42.974 42.059 -0.127 0.000 1.436 179 L HN -0.315 nan 8.230 nan 0.000 0.410 180 Y N -0.169 119.910 120.300 -0.368 0.000 2.307 180 Y HA 0.601 5.173 4.550 0.037 0.000 0.324 180 Y C 0.833 176.416 175.900 -0.528 0.000 1.238 180 Y CA -0.103 57.698 58.100 -0.497 0.000 1.280 180 Y CB 1.650 39.660 38.460 -0.750 0.000 1.248 180 Y HN 0.673 nan 8.280 nan 0.000 0.508 181 T N 3.435 117.977 114.554 -0.019 0.000 2.921 181 T HA 0.663 5.026 4.350 0.021 0.000 0.297 181 T C -1.610 173.184 174.700 0.157 0.000 1.013 181 T CA -0.653 61.482 62.100 0.058 0.000 0.990 181 T CB 0.902 69.778 68.868 0.014 0.000 1.023 181 T HN 0.666 nan 8.240 nan 0.000 0.447 182 L N 3.233 124.575 121.223 0.198 0.000 2.359 182 L HA 0.970 5.322 4.340 0.021 0.000 0.256 182 L C -1.225 175.707 176.870 0.103 0.000 1.026 182 L CA -0.175 54.771 54.840 0.177 0.000 0.828 182 L CB 2.348 44.545 42.059 0.229 0.000 1.406 182 L HN 1.007 nan 8.230 nan 0.000 0.413 183 S N 0.779 116.531 115.700 0.088 0.000 2.567 183 S HA 0.781 5.263 4.470 0.021 0.000 0.270 183 S C -1.123 173.563 174.600 0.144 0.000 1.152 183 S CA -0.662 57.566 58.200 0.047 0.000 0.835 183 S CB 1.305 64.467 63.200 -0.064 0.000 1.115 183 S HN 0.851 nan 8.310 nan 0.000 0.459 184 S N 0.516 116.313 115.700 0.161 0.000 2.564 184 S HA 0.911 5.393 4.470 0.021 0.000 0.274 184 S C -1.113 173.695 174.600 0.348 0.000 1.124 184 S CA -0.124 58.261 58.200 0.308 0.000 0.869 184 S CB 1.447 64.781 63.200 0.224 0.000 1.105 184 S HN 1.679 nan 8.310 nan 0.000 0.472 185 S N 1.427 117.207 115.700 0.134 0.000 2.588 185 S HA 0.783 5.266 4.470 0.021 0.000 0.275 185 S C -1.442 172.922 174.600 -0.394 0.000 1.130 185 S CA -0.764 57.388 58.200 -0.081 0.000 0.855 185 S CB 1.429 64.570 63.200 -0.097 0.000 1.116 185 S HN 1.037 nan 8.310 nan 0.000 0.472 186 V N 1.568 121.236 119.914 -0.410 0.000 2.444 186 V HA 0.623 4.756 4.120 0.021 0.000 0.294 186 V C -0.343 175.703 176.094 -0.080 0.000 1.022 186 V CA -0.114 61.962 62.300 -0.374 0.000 0.850 186 V CB 1.543 32.910 31.823 -0.759 0.000 0.992 186 V HN 1.109 nan 8.190 nan 0.000 0.426 187 T N 6.143 120.748 114.554 0.084 0.000 2.729 187 T HA 0.559 4.921 4.350 0.021 0.000 0.296 187 T C -0.635 174.066 174.700 0.002 0.000 0.928 187 T CA 0.214 62.342 62.100 0.047 0.000 1.045 187 T CB 0.660 69.552 68.868 0.040 0.000 0.902 187 T HN 0.618 nan 8.240 nan 0.000 0.500 188 V N 4.675 124.592 119.914 0.004 0.000 3.102 188 V HA 0.696 4.828 4.120 0.021 0.000 0.312 188 V C 0.406 176.523 176.094 0.037 0.000 1.135 188 V CA -0.793 61.540 62.300 0.056 0.000 1.022 188 V CB 2.617 34.505 31.823 0.109 0.000 1.056 188 V HN 1.024 nan 8.190 nan 0.000 0.436 189 T N 0.870 115.423 114.554 -0.000 0.000 2.926 189 T HA 0.172 4.534 4.350 0.021 0.000 0.307 189 T C 1.540 176.260 174.700 0.034 0.000 1.059 189 T CA 0.781 62.842 62.100 -0.066 0.000 1.122 189 T CB 0.967 69.658 68.868 -0.295 0.000 0.972 189 T HN 1.567 nan 8.240 nan 0.000 0.545 190 S N 3.753 119.453 115.700 -0.000 0.000 2.426 190 S HA -0.348 4.135 4.470 0.021 0.000 0.332 190 S C 1.559 176.186 174.600 0.046 0.000 1.213 190 S CA 2.983 61.192 58.200 0.016 0.000 1.436 190 S CB -1.319 61.877 63.200 -0.007 0.000 1.351 190 S HN 1.195 nan 8.310 nan 0.000 0.474 191 S N -1.411 114.328 115.700 0.064 0.000 2.462 191 S HA 0.091 4.573 4.470 0.021 0.000 0.269 191 S C 1.643 176.319 174.600 0.127 0.000 1.005 191 S CA 0.665 58.913 58.200 0.080 0.000 1.260 191 S CB -0.460 62.770 63.200 0.050 0.000 0.990 191 S HN 0.947 nan 8.310 nan 0.000 0.477 192 T N 0.633 115.259 114.554 0.120 0.000 2.565 192 T HA -0.249 4.113 4.350 0.021 0.000 0.265 192 T C 1.375 176.337 174.700 0.436 0.000 1.082 192 T CA 1.458 63.685 62.100 0.212 0.000 1.173 192 T CB -0.896 68.013 68.868 0.068 0.000 0.864 192 T HN 0.624 nan 8.240 nan 0.000 0.425 193 W N 1.293 122.588 121.300 -0.007 0.000 2.518 193 W HA 0.111 4.782 4.660 0.018 0.000 0.273 193 W C -0.975 175.540 176.519 -0.005 0.000 1.247 193 W CA -0.098 57.241 57.345 -0.010 0.000 1.288 193 W CB -0.458 28.990 29.460 -0.020 0.000 1.107 193 W HN 0.383 nan 8.180 nan 0.000 0.586 194 P HA -0.218 nan 4.420 nan 0.000 0.214 194 P C 1.886 179.229 177.300 0.073 0.000 1.163 194 P CA 2.189 65.354 63.100 0.109 0.000 0.883 194 P CB -0.255 31.500 31.700 0.093 0.000 0.788 195 S N -1.612 114.139 115.700 0.084 0.000 2.356 195 S HA -0.178 4.304 4.470 0.021 0.000 0.223 195 S C 1.463 176.083 174.600 0.033 0.000 1.032 195 S CA 1.361 59.597 58.200 0.060 0.000 1.005 195 S CB -0.648 62.594 63.200 0.069 0.000 0.867 195 S HN 0.056 nan 8.310 nan 0.000 0.449 196 Q N 1.767 121.586 119.800 0.031 0.000 1.982 196 Q HA 0.412 4.764 4.340 0.021 0.000 0.705 196 Q C 1.065 177.016 176.000 -0.082 0.000 0.979 196 Q CA 0.668 56.426 55.803 -0.076 0.000 0.728 196 Q CB -0.641 27.990 28.738 -0.178 0.000 3.346 196 Q HN 0.531 nan 8.270 nan 0.000 0.253 197 S N -1.622 113.986 115.700 -0.154 0.000 2.929 197 S HA 0.760 5.243 4.470 0.021 0.000 0.311 197 S C -1.275 173.279 174.600 -0.078 0.000 1.213 197 S CA -0.615 57.534 58.200 -0.086 0.000 0.908 197 S CB 1.486 64.645 63.200 -0.069 0.000 1.287 197 S HN 0.678 nan 8.310 nan 0.000 0.594 198 I N 1.587 122.153 120.570 -0.006 0.000 2.725 198 I HA 0.282 4.464 4.170 0.021 0.000 0.289 198 I C -1.596 174.615 176.117 0.156 0.000 1.654 198 I CA 0.321 61.662 61.300 0.068 0.000 1.151 198 I CB 1.040 39.055 38.000 0.024 0.000 1.603 198 I HN 1.192 nan 8.210 nan 0.000 0.441 199 T N 3.566 118.236 114.554 0.192 0.000 2.809 199 T HA 0.464 4.826 4.350 0.021 0.000 0.284 199 T C -0.129 174.663 174.700 0.155 0.000 0.992 199 T CA -0.624 61.566 62.100 0.150 0.000 0.957 199 T CB 1.348 70.250 68.868 0.058 0.000 0.942 199 T HN 0.738 nan 8.240 nan 0.000 0.439 200 c N 4.608 123.206 118.600 -0.003 0.000 2.482 200 c HA 0.413 4.995 4.570 0.021 0.000 0.378 200 c C 0.178 174.092 174.090 -0.292 0.000 1.284 200 c CA -0.428 55.650 56.329 -0.419 0.000 1.826 200 c CB -1.575 40.652 42.510 -0.471 0.000 2.473 200 c HN 0.941 nan 8.230 nan 0.000 0.562 201 N N 4.989 123.485 118.700 -0.340 0.000 2.524 201 N HA 0.483 5.235 4.740 0.021 0.000 0.261 201 N C -1.179 174.194 175.510 -0.229 0.000 0.998 201 N CA -0.455 52.469 53.050 -0.211 0.000 0.915 201 N CB 1.798 40.205 38.487 -0.133 0.000 1.187 201 N HN 0.447 nan 8.380 nan 0.000 0.507 202 V N 1.064 120.860 119.914 -0.197 0.000 2.815 202 V HA 0.911 5.043 4.120 0.021 0.000 0.314 202 V C -0.306 175.701 176.094 -0.146 0.000 1.064 202 V CA -0.677 61.507 62.300 -0.193 0.000 0.952 202 V CB 1.735 33.433 31.823 -0.208 0.000 1.020 202 V HN 0.737 nan 8.190 nan 0.000 0.439 203 A N 1.622 124.357 122.820 -0.141 0.000 2.566 203 A HA 0.665 4.997 4.320 0.021 0.000 0.297 203 A C -1.324 176.229 177.584 -0.051 0.000 1.059 203 A CA -0.510 51.475 52.037 -0.087 0.000 0.691 203 A CB 1.536 20.492 19.000 -0.074 0.000 1.282 203 A HN 1.015 nan 8.150 nan 0.000 0.401 204 H N 3.905 122.888 119.070 -0.144 0.000 2.887 204 H HA 0.365 4.931 4.556 0.016 0.000 0.300 204 H C -2.507 172.768 175.328 -0.088 0.000 1.038 204 H CA -1.722 54.237 56.048 -0.149 0.000 1.352 204 H CB 2.042 31.699 29.762 -0.174 0.000 1.473 204 H HN 0.288 nan 8.280 nan 0.000 0.503 205 P HA -0.139 nan 4.420 nan 0.000 0.214 205 P C 1.439 178.604 177.300 -0.225 0.000 1.163 205 P CA 2.386 65.410 63.100 -0.127 0.000 0.883 205 P CB -0.043 31.596 31.700 -0.102 0.000 0.788 206 A N -0.975 121.636 122.820 -0.348 0.000 2.340 206 A HA -0.194 4.139 4.320 0.021 0.000 0.219 206 A C 1.112 178.404 177.584 -0.488 0.000 1.207 206 A CA 2.169 53.919 52.037 -0.477 0.000 0.684 206 A CB -1.251 17.361 19.000 -0.647 0.000 0.803 206 A HN 0.469 nan 8.150 nan 0.000 0.506 207 S N -4.940 110.530 115.700 -0.382 0.000 3.518 207 S HA 0.087 4.569 4.470 0.021 0.000 0.306 207 S C 0.961 175.526 174.600 -0.058 0.000 1.198 207 S CA 0.807 58.913 58.200 -0.158 0.000 1.923 207 S CB -1.300 61.849 63.200 -0.085 0.000 1.211 207 S HN 2.215 nan 8.310 nan 0.000 0.269 208 S N 1.202 116.937 115.700 0.059 0.000 4.092 208 S HA -0.059 4.424 4.470 0.021 0.000 0.538 208 S C 0.967 175.609 174.600 0.070 0.000 0.930 208 S CA 1.655 59.925 58.200 0.116 0.000 3.400 208 S CB -2.120 61.218 63.200 0.229 0.000 2.347 208 S HN 2.166 nan 8.310 nan 0.000 0.539 209 T N 1.138 115.754 114.554 0.103 0.000 2.711 209 T HA 0.558 4.920 4.350 0.021 0.000 0.302 209 T C -1.620 173.093 174.700 0.022 0.000 1.373 209 T CA -0.363 61.761 62.100 0.040 0.000 1.000 209 T CB 1.447 70.327 68.868 0.020 0.000 1.483 209 T HN 0.934 nan 8.240 nan 0.000 0.499 210 K N 1.021 121.413 120.400 -0.013 0.000 2.240 210 K HA 0.758 5.090 4.320 0.021 0.000 0.271 210 K C -0.345 176.223 176.600 -0.053 0.000 1.018 210 K CA -0.653 55.608 56.287 -0.043 0.000 0.874 210 K CB 1.510 33.980 32.500 -0.049 0.000 1.098 210 K HN 0.390 nan 8.250 nan 0.000 0.458 211 V N 0.689 120.556 119.914 -0.077 0.000 2.994 211 V HA 0.549 4.681 4.120 0.021 0.000 0.318 211 V C -1.419 174.619 176.094 -0.094 0.000 1.085 211 V CA -0.535 61.718 62.300 -0.079 0.000 0.998 211 V CB 1.878 33.647 31.823 -0.091 0.000 1.063 211 V HN 0.911 nan 8.190 nan 0.000 0.447 212 D N 2.283 122.636 120.400 -0.078 0.000 2.481 212 D HA 0.620 5.272 4.640 0.021 0.000 0.244 212 D C -0.862 175.398 176.300 -0.066 0.000 1.057 212 D CA -0.342 53.611 54.000 -0.078 0.000 0.848 212 D CB 1.913 42.680 40.800 -0.055 0.000 1.388 212 D HN 0.600 nan 8.370 nan 0.000 0.475 213 K N 1.379 121.736 120.400 -0.071 0.000 2.426 213 K HA 0.513 4.846 4.320 0.021 0.000 0.251 213 K C -0.720 175.877 176.600 -0.005 0.000 0.941 213 K CA -0.799 55.469 56.287 -0.033 0.000 0.808 213 K CB 3.205 35.681 32.500 -0.040 0.000 1.265 213 K HN 0.202 nan 8.250 nan 0.000 0.432 214 K N 2.686 123.104 120.400 0.031 0.000 2.482 214 K HA 0.345 4.677 4.320 0.021 0.000 0.251 214 K C -0.604 176.043 176.600 0.077 0.000 0.936 214 K CA -0.717 55.603 56.287 0.055 0.000 0.791 214 K CB 1.236 33.758 32.500 0.035 0.000 1.213 214 K HN 0.472 nan 8.250 nan 0.000 0.428 215 I N 4.051 124.686 120.570 0.109 0.000 2.421 215 I HA 0.111 4.293 4.170 0.021 0.000 0.291 215 I C 0.464 176.622 176.117 0.069 0.000 1.089 215 I CA 0.575 61.938 61.300 0.104 0.000 1.354 215 I CB -0.502 37.581 38.000 0.139 0.000 1.413 215 I HN 0.842 nan 8.210 nan 0.000 0.513 216 E N 0.000 120.235 120.200 0.058 0.000 2.725 216 E HA 0.000 4.362 4.350 0.021 0.000 0.291 216 E CA 0.000 56.426 56.400 0.043 0.000 0.976 216 E CB 0.000 29.725 29.700 0.041 0.000 0.812 216 E HN 0.000 nan 8.360 nan 0.000 0.440